============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 5 0.840 45.219 -5.317 21.478 -99.200 -91.000 PHE 20 1.000 57.496 -11.841 5.978 -99.200 -91.000 TYR 60 0.840 49.162 15.944 4.288 -99.200 -91.000 PHE 70 1.000 32.881 12.497 -0.795 -99.200 -91.000 PHE 75 1.000 42.261 25.057 6.474 -99.200 -91.000 TYR 100 0.840 44.326 27.271 11.531 -99.200 -91.000 HIS 118 0.900 53.223 7.388 19.237 -99.200 -91.000 PHE 119 1.000 47.537 15.285 24.155 -99.200 -91.000 PHE 126 1.000 48.792 25.582 16.155 -99.200 -91.000 PHE 129 1.000 41.998 19.737 17.481 -99.200 -91.000 PHE 138 1.000 29.330 11.964 11.108 -99.200 -91.000 PHE 159 1.000 37.691 16.564 15.821 -99.200 -91.000 TYR 181 0.840 36.164 15.817 25.099 -99.200 -91.000 HIS 189 0.900 38.489 -4.654 10.432 -99.200 -91.000 PHE 193 1.000 38.327 -12.258 10.356 -99.200 -91.000 TYR 197 0.840 46.589 -4.772 14.019 -99.200 -91.000 PHE 204 1.000 39.381 -9.774 26.330 -99.200 -91.000 HIS 222 0.900 11.445 -30.233 37.357 -99.200 -91.000 TYR 226 0.840 14.548 -22.129 35.072 -99.200 -91.000 HIS 228 0.900 15.178 -19.035 48.403 -99.200 -91.000 HIS 230 0.900 16.815 -14.006 52.223 -99.200 -91.000 HIS 236 0.900 17.591 5.254 53.298 -99.200 -91.000 PHE 250 1.000 18.039 -10.494 33.659 -99.200 -91.000 PHE 275 1.000 9.331 -10.379 56.082 -99.200 -91.000 PHE 279 1.000 21.158 -15.712 54.388 -99.200 -91.000 PHE 286 1.000 24.464 -13.187 50.997 -99.200 -91.000 PHE 298 1.000 29.107 -9.997 55.142 -99.200 -91.000 TRP 301 1.040 23.355 -14.625 56.719 -99.200 -91.000 TRP6 301 1.020 22.713 -12.350 56.875 -99.200 -91.000 PHE 314 1.000 31.295 -2.211 47.862 -99.200 -91.000 TYR 315 0.840 30.857 4.291 51.930 -99.200 -91.000 HIS 316 0.900 29.304 -0.296 57.595 -99.200 -91.000 HIS 332 0.900 27.780 4.610 42.343 -99.200 -91.000 PHE 336 1.000 37.911 -0.085 43.817 -99.200 -91.000 PHE 360 1.000 39.567 -5.167 44.995 -99.200 -91.000 TYR 364 0.840 41.665 -8.937 48.030 -99.200 -91.000 HIS 380 0.900 37.068 -13.837 37.998 -99.200 -91.000 PHE 385 1.000 35.850 -9.972 30.631 -99.200 -91.000 TYR 415 0.840 23.613 -16.469 33.283 -99.200 -91.000 HIS 428 0.900 21.550 -1.297 35.034 -99.200 -91.000 PHE 435 1.000 13.408 4.016 30.585 -99.200 -91.000 TYR 439 0.840 12.437 14.370 30.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k5wA1 SER -1 HA 0.10 0.11 0.25 -0.75 4.49 4.20 3k5wA1 SER -1 HB2 0.02 -0.04 -0.02 -0.04 3.95 3.87 3k5wA1 SER -1 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 3k5wA1 LEU 2 H 0.13 0.61 0.25 -0.55 8.37 8.81 3k5wA1 LEU 2 HA 0.10 0.16 0.98 -0.75 4.35 4.84 3k5wA1 LEU 2 HB2 0.06 -0.04 0.11 -0.04 1.64 1.72 3k5wA1 LEU 2 HB3 0.06 0.02 0.05 -0.04 1.64 1.72 3k5wA1 LEU 2 HG 0.06 0.01 -0.03 -0.04 1.64 1.64 3k5wA1 LEU 2 HD13 0.06 0.00 -0.25 -0.04 0.93 0.70 3k5wA1 LEU 2 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.84 3k5wA1 SER 3 H 0.09 0.12 0.14 -0.55 8.46 8.27 3k5wA1 SER 3 HA -0.12 0.13 0.53 -0.75 4.49 4.28 3k5wA1 SER 3 HB2 0.03 -0.04 0.04 -0.04 3.95 3.94 3k5wA1 SER 3 HB3 -0.25 0.06 0.04 -0.04 3.93 3.74 3k5wA1 VAL 4 H -0.64 0.49 0.32 -0.55 8.24 7.86 3k5wA1 VAL 4 HA -0.24 0.29 0.89 -0.75 4.13 4.31 3k5wA1 VAL 4 HB -0.31 -0.06 -0.26 -0.04 2.12 1.44 3k5wA1 VAL 4 HG13 -0.11 -0.02 -0.41 -0.04 0.97 0.38 3k5wA1 VAL 4 HG23 -0.09 0.03 -0.37 -0.04 0.95 0.48 3k5wA1 TYR 5 H -0.03 0.71 0.25 -0.55 8.29 8.67 3k5wA1 TYR 5 HA -0.07 0.15 0.92 -0.75 4.56 4.81 3k5wA1 TYR 5 HB2 -0.00 -0.02 -0.21 -0.04 3.06 2.78 3k5wA1 TYR 5 HB3 -0.02 0.03 0.01 -0.04 2.98 2.95 3k5wA1 TYR 5 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.97 3k5wA1 TYR 5 HE2 -0.00 0.16 -0.13 -0.04 6.85 6.84 3k5wA1 GLU 6 H 0.07 0.20 0.20 -0.55 8.60 8.53 3k5wA1 GLU 6 HA 0.03 -0.01 0.64 -0.75 4.29 4.19 3k5wA1 GLU 6 HB2 0.01 0.05 0.14 -0.04 2.09 2.24 3k5wA1 GLU 6 HB3 0.03 -0.01 0.16 -0.04 1.99 2.13 3k5wA1 GLU 6 HG2 0.03 -0.04 -0.08 -0.04 2.34 2.20 3k5wA1 GLU 6 HG3 0.02 0.09 0.14 -0.04 2.34 2.55 3k5wA1 LYS 7 H 0.08 0.22 0.10 -0.55 8.42 8.26 3k5wA1 LYS 7 HA 0.05 0.20 0.71 -0.75 4.32 4.53 3k5wA1 LYS 7 HB2 0.03 0.00 0.08 -0.04 1.87 1.95 3k5wA1 LYS 7 HB3 0.05 -0.16 0.10 -0.04 1.79 1.73 3k5wA1 LYS 7 HG2 0.07 0.11 0.10 -0.04 1.46 1.70 3k5wA1 LYS 7 HG3 0.04 -0.00 -0.31 -0.04 1.46 1.15 3k5wA1 LYS 7 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 3k5wA1 LYS 7 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 3k5wA1 LYS 7 HE2 0.06 0.04 0.05 -0.04 2.99 3.10 3k5wA1 LYS 7 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 3k5wA1 VAL 8 H 0.03 0.22 0.08 -0.55 8.24 8.02 3k5wA1 VAL 8 HA -0.12 0.25 0.79 -0.75 4.13 4.29 3k5wA1 VAL 8 HB 0.06 0.03 0.10 -0.04 2.12 2.28 3k5wA1 VAL 8 HG13 0.07 0.04 -0.20 -0.04 0.97 0.84 3k5wA1 VAL 8 HG23 0.04 0.01 -0.04 -0.04 0.95 0.91 3k5wA1 ASN 9 H 0.01 0.08 -0.25 -0.55 8.53 7.82 3k5wA1 ASN 9 HA 0.03 0.08 0.37 -0.75 4.76 4.49 3k5wA1 ASN 9 HB2 0.01 -0.02 0.09 -0.04 2.88 2.93 3k5wA1 ASN 9 HB3 0.03 0.07 0.01 -0.04 2.79 2.86 3k5wA1 ASN 9 HD21 0.14 0.05 0.04 -0.04 7.03 7.21 3k5wA1 ASN 9 HD22 0.05 0.05 0.03 -0.04 7.74 7.82 3k5wA1 ALA 10 H -0.04 0.14 -0.13 -0.55 8.40 7.81 3k5wA1 ALA 10 HA -0.05 0.05 0.37 -0.75 4.34 3.96 3k5wA1 ALA 10 HB3 -0.07 0.04 0.04 -0.04 1.41 1.38 3k5wA1 LEU 11 H -0.19 0.04 -0.43 -0.55 8.37 7.24 3k5wA1 LEU 11 HA -0.33 0.13 0.40 -0.75 4.35 3.79 3k5wA1 LEU 11 HB2 -0.30 -0.02 0.09 -0.04 1.64 1.37 3k5wA1 LEU 11 HB3 -1.10 0.10 -0.05 -0.04 1.64 0.56 3k5wA1 LEU 11 HG -0.56 0.15 -0.01 -0.04 1.64 1.18 3k5wA1 LEU 11 HD13 -0.53 -0.07 -0.02 -0.04 0.93 0.28 3k5wA1 LEU 11 HD23 -0.85 0.01 -0.11 -0.04 0.89 -0.10 3k5wA1 ASP 12 H -0.03 0.52 -0.04 -0.55 8.40 8.30 3k5wA1 ASP 12 HA 0.12 0.10 0.47 -0.75 4.63 4.57 3k5wA1 ASP 12 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 3k5wA1 ASP 12 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.66 3k5wA1 LYS 13 H -0.02 0.56 -0.04 -0.55 8.42 8.37 3k5wA1 LYS 13 HA 0.00 -0.00 0.41 -0.75 4.32 3.98 3k5wA1 LYS 13 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.89 3k5wA1 LYS 13 HB3 -0.03 0.21 0.24 -0.04 1.79 2.16 3k5wA1 LYS 13 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 3k5wA1 LYS 13 HG3 -0.01 -0.00 -0.20 -0.04 1.46 1.20 3k5wA1 LYS 13 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.68 3k5wA1 LYS 13 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 3k5wA1 LYS 13 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 3k5wA1 LYS 13 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3k5wA1 ARG 14 H -0.06 0.72 -0.08 -0.55 8.46 8.48 3k5wA1 ARG 14 HA -0.01 -0.08 0.47 -0.75 4.34 3.97 3k5wA1 ARG 14 HB2 -0.07 -0.03 0.10 -0.04 1.90 1.86 3k5wA1 ARG 14 HB3 -0.13 0.15 0.13 -0.04 1.80 1.91 3k5wA1 ARG 14 HG2 -0.06 0.08 -0.16 -0.04 1.67 1.49 3k5wA1 ARG 14 HG3 -0.02 -0.13 0.09 -0.04 1.67 1.57 3k5wA1 ARG 14 HD2 -0.06 -0.09 -0.02 -0.04 3.22 3.02 3k5wA1 ARG 14 HD3 -0.13 0.08 -0.07 -0.04 3.22 3.07 3k5wA1 ALA 15 H -0.01 0.38 -0.46 -0.55 8.40 7.76 3k5wA1 ALA 15 HA 0.07 0.05 0.47 -0.75 4.34 4.18 3k5wA1 ALA 15 HB3 0.14 0.06 0.11 -0.04 1.41 1.68 3k5wA1 ILE 16 H 0.03 0.35 -0.33 -0.55 8.25 7.75 3k5wA1 ILE 16 HA 0.04 0.33 0.80 -0.75 4.18 4.59 3k5wA1 ILE 16 HB 0.01 0.10 0.21 -0.04 1.89 2.16 3k5wA1 ILE 16 HG12 0.02 -0.03 -0.10 -0.04 1.49 1.34 3k5wA1 ILE 16 HG13 0.04 -0.02 -0.23 -0.04 1.21 0.96 3k5wA1 ILE 16 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3k5wA1 ILE 16 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.75 3k5wA1 GLU 17 H 0.02 0.54 0.22 -0.55 8.60 8.83 3k5wA1 GLU 17 HA -0.02 0.12 0.59 -0.75 4.29 4.23 3k5wA1 GLU 17 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 3k5wA1 GLU 17 HB3 0.03 0.01 -0.05 -0.04 1.99 1.93 3k5wA1 GLU 17 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 3k5wA1 GLU 17 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3k5wA1 GLU 18 H 0.08 0.37 0.07 -0.55 8.60 8.57 3k5wA1 GLU 18 HA 0.16 0.15 0.87 -0.75 4.29 4.72 3k5wA1 GLU 18 HB2 0.03 0.15 0.19 -0.04 2.09 2.42 3k5wA1 GLU 18 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 3k5wA1 GLU 18 HG2 0.04 -0.00 0.03 -0.04 2.34 2.36 3k5wA1 GLU 18 HG3 0.04 -0.09 -0.10 -0.04 2.34 2.15 3k5wA1 LEU 19 H 0.12 0.30 -0.03 -0.55 8.37 8.22 3k5wA1 LEU 19 HA 0.05 0.14 0.67 -0.75 4.35 4.46 3k5wA1 LEU 19 HB2 0.10 0.06 0.19 -0.04 1.64 1.94 3k5wA1 LEU 19 HB3 0.10 -0.04 0.05 -0.04 1.64 1.71 3k5wA1 LEU 19 HG 0.07 -0.07 -0.06 -0.04 1.64 1.55 3k5wA1 LEU 19 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.72 3k5wA1 LEU 19 HD23 0.05 0.05 -0.12 -0.04 0.89 0.84 3k5wA1 PHE 20 H 0.39 0.07 -0.52 -0.55 8.34 7.72 3k5wA1 PHE 20 HA 0.01 0.18 0.28 -0.75 4.62 4.34 3k5wA1 PHE 20 HB2 0.02 0.20 -0.24 -0.04 3.15 3.08 3k5wA1 PHE 20 HB3 0.01 -0.10 0.20 -0.04 3.06 3.13 3k5wA1 PHE 20 HD2 0.01 -0.07 -0.27 -0.04 7.28 6.90 3k5wA1 PHE 20 HE2 0.01 0.03 -0.00 -0.04 7.38 7.38 3k5wA1 PHE 20 HZ 0.01 -0.07 0.00 -0.04 7.32 7.22 3k5wA1 LEU 21 H 0.13 0.55 0.03 -0.55 8.37 8.53 3k5wA1 LEU 21 HA 0.08 0.08 0.68 -0.75 4.35 4.43 3k5wA1 LEU 21 HB2 0.09 0.26 -0.00 -0.04 1.64 1.95 3k5wA1 LEU 21 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.55 3k5wA1 LEU 21 HG 0.07 0.02 -0.06 -0.04 1.64 1.64 3k5wA1 LEU 21 HD13 0.08 0.02 -0.11 -0.04 0.93 0.88 3k5wA1 LEU 21 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.85 3k5wA1 SER 22 H 0.04 0.11 0.16 -0.55 8.46 8.22 3k5wA1 SER 22 HA 0.01 0.24 0.83 -0.75 4.49 4.81 3k5wA1 SER 22 HB2 0.01 -0.05 0.14 -0.04 3.95 4.00 3k5wA1 SER 22 HB3 0.01 0.15 0.05 -0.04 3.93 4.11 3k5wA1 GLU 23 H 0.01 0.18 0.14 -0.55 8.60 8.38 3k5wA1 GLU 23 HA 0.02 0.12 0.43 -0.75 4.29 4.11 3k5wA1 GLU 23 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 3k5wA1 GLU 23 HB3 0.02 0.03 -0.01 -0.04 1.99 1.99 3k5wA1 GLU 23 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 3k5wA1 GLU 23 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 3k5wA1 ASP 24 H 0.01 0.02 -0.15 -0.55 8.40 7.73 3k5wA1 ASP 24 HA 0.01 0.08 0.32 -0.75 4.63 4.30 3k5wA1 ASP 24 HB2 0.01 -0.10 0.08 -0.04 2.71 2.67 3k5wA1 ASP 24 HB3 0.01 0.09 -0.08 -0.04 2.70 2.68 3k5wA1 ILE 25 H 0.02 -0.04 -0.31 -0.55 8.25 7.37 3k5wA1 ILE 25 HA 0.02 0.09 0.43 -0.75 4.18 3.96 3k5wA1 ILE 25 HB 0.03 -0.19 0.16 -0.04 1.89 1.84 3k5wA1 ILE 25 HG12 0.03 0.01 0.04 -0.04 1.49 1.54 3k5wA1 ILE 25 HG13 0.03 0.06 0.04 -0.04 1.21 1.29 3k5wA1 ILE 25 HG23 0.04 0.03 -0.13 -0.04 0.93 0.83 3k5wA1 ILE 25 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.79 3k5wA1 LEU 26 H 0.03 0.29 -0.21 -0.55 8.37 7.93 3k5wA1 LEU 26 HA 0.01 0.21 0.35 -0.75 4.35 4.17 3k5wA1 LEU 26 HB2 0.03 0.08 0.17 -0.04 1.64 1.87 3k5wA1 LEU 26 HB3 0.02 -0.08 0.12 -0.04 1.64 1.66 3k5wA1 LEU 26 HG 0.05 0.04 0.03 -0.04 1.64 1.72 3k5wA1 LEU 26 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.71 3k5wA1 LEU 26 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 3k5wA1 GLU 28 HA 0.01 -0.10 0.29 -0.75 4.29 3.74 3k5wA1 GLU 28 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 3k5wA1 GLU 28 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 3k5wA1 GLU 28 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.22 3k5wA1 GLU 28 HG3 0.02 0.01 -0.11 -0.04 2.34 2.21 3k5wA1 ASN 29 H 0.01 0.58 -1.06 -0.55 8.53 7.51 3k5wA1 ASN 29 HA 0.01 -0.02 0.43 -0.75 4.76 4.43 3k5wA1 ASN 29 HB2 0.00 0.21 0.14 -0.04 2.88 3.20 3k5wA1 ASN 29 HB3 0.01 0.09 0.01 -0.04 2.79 2.85 3k5wA1 ASN 29 HD21 0.03 -0.18 -0.06 -0.04 7.03 6.78 3k5wA1 ASN 29 HD22 0.02 0.78 0.07 -0.04 7.74 8.57 3k5wA1 ALA 30 H -0.01 0.57 0.34 -0.55 8.40 8.76 3k5wA1 ALA 30 HA -0.04 0.06 0.35 -0.75 4.34 3.96 3k5wA1 ALA 30 HB3 -0.03 -0.04 -0.04 -0.04 1.41 1.27 3k5wA1 ALA 31 H -0.00 0.13 -0.55 -0.55 8.40 7.43 3k5wA1 ALA 31 HA -0.02 -0.03 0.18 -0.75 4.34 3.72 3k5wA1 ALA 31 HB3 0.00 0.06 -0.04 -0.04 1.41 1.39 3k5wA1 ALA 33 HA -0.01 -0.11 0.29 -0.75 4.34 3.76 3k5wA1 ALA 33 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 3k5wA1 LEU 34 H -0.03 0.57 -0.94 -0.55 8.37 7.43 3k5wA1 LEU 34 HA -0.03 -0.01 0.38 -0.75 4.35 3.93 3k5wA1 LEU 34 HB2 -0.04 0.19 0.03 -0.04 1.64 1.78 3k5wA1 LEU 34 HB3 -0.05 -0.01 -0.12 -0.04 1.64 1.43 3k5wA1 LEU 34 HG -0.06 -0.05 -0.14 -0.04 1.64 1.35 3k5wA1 LEU 34 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 3k5wA1 LEU 34 HD23 -0.06 0.00 -0.20 -0.04 0.89 0.60 3k5wA1 GLU 35 H -0.02 0.59 0.37 -0.55 8.60 9.00 3k5wA1 GLU 35 HA -0.06 0.03 0.33 -0.75 4.29 3.84 3k5wA1 GLU 35 HB2 -0.01 0.15 0.06 -0.04 2.09 2.26 3k5wA1 GLU 35 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 3k5wA1 GLU 35 HG2 0.03 -0.07 -0.27 -0.04 2.34 1.99 3k5wA1 GLU 35 HG3 0.02 0.01 -0.08 -0.04 2.34 2.25 3k5wA1 ARG 36 H -0.00 0.21 -0.31 -0.55 8.46 7.81 3k5wA1 ARG 36 HA 0.02 0.02 0.31 -0.75 4.34 3.93 3k5wA1 ARG 36 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 3k5wA1 ARG 36 HB3 0.01 0.11 -0.05 -0.04 1.80 1.84 3k5wA1 ARG 36 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 3k5wA1 ARG 36 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.63 3k5wA1 ARG 36 HD2 0.04 -0.04 -0.02 -0.04 3.22 3.15 3k5wA1 ARG 36 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 3k5wA1 ALA 37 H -0.00 0.39 -0.44 -0.55 8.40 7.80 3k5wA1 ALA 37 HA 0.02 0.02 0.34 -0.75 4.34 3.97 3k5wA1 ALA 37 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 3k5wA1 VAL 38 H -0.04 0.44 -0.25 -0.55 8.24 7.84 3k5wA1 VAL 38 HA -0.05 0.03 0.40 -0.75 4.13 3.75 3k5wA1 VAL 38 HB -0.21 0.12 0.08 -0.04 2.12 2.07 3k5wA1 VAL 38 HG13 -0.59 -0.01 -0.22 -0.04 0.97 0.10 3k5wA1 VAL 38 HG23 -0.13 0.04 -0.12 -0.04 0.95 0.70 3k5wA1 LEU 39 H -0.01 0.61 -0.07 -0.55 8.37 8.35 3k5wA1 LEU 39 HA 0.17 0.11 0.41 -0.75 4.35 4.28 3k5wA1 LEU 39 HB2 0.04 0.09 0.10 -0.04 1.64 1.84 3k5wA1 LEU 39 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.56 3k5wA1 LEU 39 HG 0.11 -0.06 0.00 -0.04 1.64 1.64 3k5wA1 LEU 39 HD13 0.35 0.01 -0.06 -0.04 0.93 1.19 3k5wA1 LEU 39 HD23 0.08 0.02 -0.12 -0.04 0.89 0.82 3k5wA1 GLN 40 H -0.00 0.31 -0.52 -0.55 8.47 7.72 3k5wA1 GLN 40 HA -0.01 0.05 0.57 -0.75 4.36 4.21 3k5wA1 GLN 40 HB2 -0.01 0.09 0.05 -0.04 2.15 2.24 3k5wA1 GLN 40 HB3 -0.02 -0.09 0.06 -0.04 2.02 1.93 3k5wA1 GLN 40 HG2 0.00 -0.09 -0.01 -0.04 2.40 2.26 3k5wA1 GLN 40 HG3 0.01 0.19 0.02 -0.04 2.39 2.57 3k5wA1 GLN 40 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 3k5wA1 GLN 40 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 3k5wA1 ASN 41 H -0.08 0.36 -0.39 -0.55 8.53 7.88 3k5wA1 ASN 41 HA -0.25 0.15 0.86 -0.75 4.76 4.77 3k5wA1 ASN 41 HB2 -0.41 0.09 0.02 -0.04 2.88 2.54 3k5wA1 ASN 41 HB3 -1.23 -0.09 0.17 -0.04 2.79 1.60 3k5wA1 ASN 41 HD21 -0.04 -0.07 -0.17 -0.04 7.03 6.71 3k5wA1 ASN 41 HD22 -0.08 0.21 -0.26 -0.04 7.74 7.57 3k5wA1 ALA 42 H -0.01 0.36 -0.07 -0.55 8.40 8.13 3k5wA1 ALA 42 HA 0.01 -0.01 0.63 -0.75 4.34 4.22 3k5wA1 ALA 42 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 3k5wA1 SER 43 H 0.06 0.06 0.12 -0.55 8.46 8.15 3k5wA1 SER 43 HA 0.04 0.16 0.55 -0.75 4.49 4.48 3k5wA1 SER 43 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 3k5wA1 SER 43 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 3k5wA1 LEU 44 H -0.07 0.11 0.16 -0.55 8.37 8.02 3k5wA1 LEU 44 HA -0.74 0.19 0.50 -0.75 4.35 3.54 3k5wA1 LEU 44 HB2 -0.12 -0.09 0.26 -0.04 1.64 1.64 3k5wA1 LEU 44 HB3 -0.20 0.01 0.24 -0.04 1.64 1.65 3k5wA1 LEU 44 HG -0.27 0.07 0.10 -0.04 1.64 1.50 3k5wA1 LEU 44 HD13 -0.16 0.02 0.04 -0.04 0.93 0.79 3k5wA1 LEU 44 HD23 -0.07 -0.02 0.07 -0.04 0.89 0.82 3k5wA1 GLY 45 H -0.42 0.26 0.46 -0.55 8.43 8.18 3k5wA1 GLY 45 HA2 -0.14 0.01 0.27 -0.51 4.01 3.65 3k5wA1 GLY 45 HA3 -0.08 0.06 0.62 -0.51 4.01 4.10 3k5wA1 ALA 46 H 0.08 0.46 0.17 -0.55 8.40 8.56 3k5wA1 ALA 46 HA 0.08 0.01 0.40 -0.75 4.34 4.08 3k5wA1 ALA 46 HB3 0.17 -0.01 0.13 -0.04 1.41 1.66 3k5wA1 LYS 47 H 0.08 0.05 0.27 -0.55 8.42 8.27 3k5wA1 LYS 47 HA 0.08 0.27 0.88 -0.75 4.32 4.81 3k5wA1 LYS 47 HB2 0.06 -0.05 0.21 -0.04 1.87 2.05 3k5wA1 LYS 47 HB3 0.06 -0.13 0.21 -0.04 1.79 1.89 3k5wA1 LYS 47 HG2 0.05 0.10 0.12 -0.04 1.46 1.69 3k5wA1 LYS 47 HG3 0.04 -0.04 0.05 -0.04 1.46 1.47 3k5wA1 LYS 47 HD2 0.06 0.08 0.07 -0.04 1.69 1.85 3k5wA1 LYS 47 HD3 0.04 0.01 -0.08 -0.04 1.68 1.60 3k5wA1 LYS 47 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.89 3k5wA1 LYS 47 HE3 0.05 -0.04 0.03 -0.04 2.99 2.99 3k5wA1 VAL 48 H 0.06 0.86 0.36 -0.55 8.24 8.97 3k5wA1 VAL 48 HA 0.02 0.21 1.16 -0.75 4.13 4.77 3k5wA1 VAL 48 HB -0.05 -0.03 -0.00 -0.04 2.12 2.00 3k5wA1 VAL 48 HG13 -0.09 0.01 -0.24 -0.04 0.97 0.61 3k5wA1 VAL 48 HG23 -0.17 0.00 -0.28 -0.04 0.95 0.46 3k5wA1 ILE 49 H 0.03 0.44 0.30 -0.55 8.25 8.47 3k5wA1 ILE 49 HA -0.01 0.30 1.15 -0.75 4.18 4.87 3k5wA1 ILE 49 HB 0.09 -0.05 0.11 -0.04 1.89 2.00 3k5wA1 ILE 49 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 3k5wA1 ILE 49 HG13 0.07 -0.07 -0.23 -0.04 1.21 0.94 3k5wA1 ILE 49 HG23 0.19 -0.01 -0.16 -0.04 0.93 0.91 3k5wA1 ILE 49 HD13 0.20 0.07 -0.16 -0.04 0.88 0.95 3k5wA1 ILE 50 H -0.04 0.63 0.37 -0.55 8.25 8.67 3k5wA1 ILE 50 HA -0.07 0.17 1.13 -0.75 4.18 4.66 3k5wA1 ILE 50 HB -0.11 -0.02 0.09 -0.04 1.89 1.81 3k5wA1 ILE 50 HG12 -0.08 0.02 -0.18 -0.04 1.49 1.20 3k5wA1 ILE 50 HG13 -0.07 -0.04 -0.48 -0.04 1.21 0.58 3k5wA1 ILE 50 HG23 -0.15 0.02 -0.18 -0.04 0.93 0.57 3k5wA1 ILE 50 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.62 3k5wA1 LEU 51 H -0.09 0.59 0.32 -0.55 8.37 8.65 3k5wA1 LEU 51 HA 0.04 0.23 0.91 -0.75 4.35 4.77 3k5wA1 LEU 51 HB2 -0.10 -0.12 0.24 -0.04 1.64 1.62 3k5wA1 LEU 51 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.57 3k5wA1 LEU 51 HG -0.02 0.01 -0.03 -0.04 1.64 1.55 3k5wA1 LEU 51 HD13 0.15 0.02 -0.20 -0.04 0.93 0.86 3k5wA1 LEU 51 HD23 0.04 0.00 -0.10 -0.04 0.89 0.79 3k5wA1 CYS 52 H -0.04 0.77 0.34 -0.55 8.50 9.03 3k5wA1 CYS 52 HA -0.13 0.13 1.04 -0.75 4.58 4.88 3k5wA1 CYS 52 HB2 -0.30 -0.00 0.05 -0.04 2.97 2.68 3k5wA1 CYS 52 HB3 -0.21 0.08 -0.00 -0.04 2.97 2.80 3k5wA1 GLY 53 H -0.02 0.45 0.32 -0.55 8.43 8.64 3k5wA1 GLY 53 HA2 0.07 0.18 0.72 -0.51 4.01 4.47 3k5wA1 GLY 53 HA3 0.04 0.28 0.67 -0.51 4.01 4.49 3k5wA1 SER 54 H 0.08 0.05 0.23 -0.55 8.46 8.27 3k5wA1 SER 54 HA 0.11 0.35 0.74 -0.75 4.49 4.93 3k5wA1 SER 54 HB2 0.07 -0.09 0.17 -0.04 3.95 4.05 3k5wA1 SER 54 HB3 0.09 0.21 -0.03 -0.04 3.93 4.15 3k5wA1 GLY 55 H 0.06 0.04 0.03 -0.55 8.43 8.02 3k5wA1 GLY 55 HA2 0.06 0.20 0.96 -0.51 4.01 4.71 3k5wA1 GLY 55 HA3 0.06 -0.05 0.45 -0.51 4.01 3.97 3k5wA1 ASP 56 H 0.04 0.16 0.18 -0.55 8.40 8.23 3k5wA1 ASP 56 HA 0.04 0.20 0.43 -0.75 4.63 4.54 3k5wA1 ASP 56 HB2 0.01 -0.07 0.13 -0.04 2.71 2.74 3k5wA1 ASP 56 HB3 0.01 0.11 0.01 -0.04 2.70 2.79 3k5wA1 ASN 57 H 0.00 -0.04 -0.24 -0.55 8.53 7.71 3k5wA1 ASN 57 HA -0.04 0.17 0.39 -0.75 4.76 4.53 3k5wA1 ASN 57 HB2 -0.04 -0.20 -0.03 -0.04 2.88 2.57 3k5wA1 ASN 57 HB3 -0.03 0.08 -0.27 -0.04 2.79 2.52 3k5wA1 ASN 57 HD21 -0.09 0.52 0.00 -0.04 7.03 7.42 3k5wA1 ASN 57 HD22 -0.06 -0.12 -0.03 -0.04 7.74 7.48 3k5wA1 GLY 58 H 0.02 -0.06 -0.23 -0.55 8.43 7.62 3k5wA1 GLY 58 HA2 -0.05 0.15 0.52 -0.51 4.01 4.12 3k5wA1 GLY 58 HA3 0.06 0.22 0.23 -0.51 4.01 4.02 3k5wA1 GLY 59 H 0.07 0.10 -0.56 -0.55 8.43 7.50 3k5wA1 GLY 59 HA2 0.20 0.03 0.36 -0.51 4.01 4.09 3k5wA1 GLY 59 HA3 0.08 0.04 0.25 -0.51 4.01 3.86 3k5wA1 ASP 60 H 0.01 0.45 -0.20 -0.55 8.40 8.11 3k5wA1 ASP 60 HA 0.01 0.02 0.28 -0.75 4.63 4.18 3k5wA1 ASP 60 HB2 -0.04 0.16 0.10 -0.04 2.71 2.89 3k5wA1 ASP 60 HB3 -0.03 0.00 -0.11 -0.04 2.70 2.52 3k5wA1 GLY 61 H -0.05 0.32 -0.32 -0.55 8.43 7.84 3k5wA1 GLY 61 HA2 -0.10 0.01 0.27 -0.51 4.01 3.68 3k5wA1 GLY 61 HA3 -0.18 0.07 0.20 -0.51 4.01 3.59 3k5wA1 TYR 62 H 0.06 0.47 -0.19 -0.55 8.29 8.08 3k5wA1 TYR 62 HA -0.01 0.05 0.47 -0.75 4.56 4.31 3k5wA1 TYR 62 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.03 3k5wA1 TYR 62 HB3 0.00 0.14 -0.33 -0.04 2.98 2.74 3k5wA1 TYR 62 HD2 0.00 0.01 -0.14 -0.04 7.15 6.99 3k5wA1 TYR 62 HE2 0.02 0.03 -0.12 -0.04 6.85 6.73 3k5wA1 ALA 63 H 0.09 0.50 -0.19 -0.55 8.40 8.26 3k5wA1 ALA 63 HA 0.06 0.03 0.45 -0.75 4.34 4.12 3k5wA1 ALA 63 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 3k5wA1 LEU 64 H -0.00 0.58 -0.14 -0.55 8.37 8.26 3k5wA1 LEU 64 HA -0.01 0.06 0.36 -0.75 4.35 4.01 3k5wA1 LEU 64 HB2 -0.04 0.02 0.02 -0.04 1.64 1.60 3k5wA1 LEU 64 HB3 -0.05 0.06 0.07 -0.04 1.64 1.67 3k5wA1 LEU 64 HG -0.07 0.00 -0.41 -0.04 1.64 1.12 3k5wA1 LEU 64 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.71 3k5wA1 LEU 64 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.57 3k5wA1 ALA 65 H -0.02 0.53 -0.21 -0.55 8.40 8.15 3k5wA1 ALA 65 HA -0.02 -0.02 0.26 -0.75 4.34 3.81 3k5wA1 ALA 65 HB3 0.00 0.03 0.02 -0.04 1.41 1.41 3k5wA1 ARG 66 H 0.04 0.40 -0.46 -0.55 8.46 7.89 3k5wA1 ARG 66 HA 0.04 0.02 0.35 -0.75 4.34 3.99 3k5wA1 ARG 66 HB2 0.05 0.06 0.10 -0.04 1.90 2.08 3k5wA1 ARG 66 HB3 0.04 0.21 0.14 -0.04 1.80 2.15 3k5wA1 ARG 66 HG2 0.03 0.01 -0.14 -0.04 1.67 1.52 3k5wA1 ARG 66 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 3k5wA1 ARG 66 HD2 0.02 -0.04 -0.11 -0.04 3.22 3.05 3k5wA1 ARG 66 HD3 0.03 -0.04 -0.09 -0.04 3.22 3.08 3k5wA1 ARG 67 H 0.02 0.40 -0.14 -0.55 8.46 8.19 3k5wA1 ARG 67 HA 0.03 0.01 0.36 -0.75 4.34 3.99 3k5wA1 ARG 67 HB2 0.01 0.08 0.08 -0.04 1.90 2.04 3k5wA1 ARG 67 HB3 0.03 -0.08 0.07 -0.04 1.80 1.78 3k5wA1 ARG 67 HG2 0.02 -0.08 0.02 -0.04 1.67 1.59 3k5wA1 ARG 67 HG3 0.02 0.32 0.09 -0.04 1.67 2.07 3k5wA1 ARG 67 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3k5wA1 ARG 67 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3k5wA1 LEU 68 H 0.03 0.39 -0.43 -0.55 8.37 7.81 3k5wA1 LEU 68 HA 0.16 0.10 0.67 -0.75 4.35 4.52 3k5wA1 LEU 68 HB2 0.03 0.07 -0.03 -0.04 1.64 1.67 3k5wA1 LEU 68 HB3 0.13 -0.13 -0.06 -0.04 1.64 1.54 3k5wA1 LEU 68 HG -0.04 0.28 -0.17 -0.04 1.64 1.68 3k5wA1 LEU 68 HD13 -0.26 -0.03 -0.20 -0.04 0.93 0.40 3k5wA1 LEU 68 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.57 3k5wA1 VAL 69 H 0.05 0.42 -0.08 -0.55 8.24 8.08 3k5wA1 VAL 69 HA 0.06 -0.07 0.45 -0.75 4.13 3.82 3k5wA1 VAL 69 HB 0.04 0.07 0.17 -0.04 2.12 2.36 3k5wA1 VAL 69 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 3k5wA1 VAL 69 HG23 0.03 0.08 0.03 -0.04 0.95 1.05 3k5wA1 GLY 70 H 0.04 0.14 0.27 -0.55 8.43 8.33 3k5wA1 GLY 70 HA2 0.00 -0.06 0.41 -0.51 4.01 3.85 3k5wA1 GLY 70 HA3 0.01 0.18 0.74 -0.51 4.01 4.42 3k5wA1 ARG 71 H 0.07 0.67 -0.09 -0.55 8.46 8.56 3k5wA1 ARG 71 HA -0.18 0.15 0.92 -0.75 4.34 4.47 3k5wA1 ARG 71 HB2 0.13 0.16 0.02 -0.04 1.90 2.16 3k5wA1 ARG 71 HB3 -0.38 -0.10 0.07 -0.04 1.80 1.35 3k5wA1 ARG 71 HG2 -0.08 -0.05 -0.02 -0.04 1.67 1.48 3k5wA1 ARG 71 HG3 -0.01 0.04 -0.23 -0.04 1.67 1.42 3k5wA1 ARG 71 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 3k5wA1 ARG 71 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 3k5wA1 PHE 72 H 0.11 0.24 0.16 -0.55 8.34 8.30 3k5wA1 PHE 72 HA 0.00 0.08 0.59 -0.75 4.62 4.54 3k5wA1 PHE 72 HB2 0.00 -0.02 -0.17 -0.04 3.15 2.92 3k5wA1 PHE 72 HB3 0.00 0.07 -0.08 -0.04 3.06 3.01 3k5wA1 PHE 72 HD2 0.00 0.02 -0.15 -0.04 7.28 7.11 3k5wA1 PHE 72 HE2 -0.00 0.04 -0.23 -0.04 7.38 7.15 3k5wA1 PHE 72 HZ -0.00 0.04 -0.20 -0.04 7.32 7.11 3k5wA1 ARG 73 H 0.16 0.65 0.15 -0.55 8.46 8.87 3k5wA1 ARG 73 HA 0.05 0.08 0.81 -0.75 4.34 4.54 3k5wA1 ARG 73 HB2 0.06 0.05 0.18 -0.04 1.90 2.14 3k5wA1 ARG 73 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 3k5wA1 ARG 73 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 3k5wA1 ARG 73 HG3 0.03 0.04 -0.06 -0.04 1.67 1.63 3k5wA1 ARG 73 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 3k5wA1 ARG 73 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 3k5wA1 VAL 74 H 0.04 0.21 0.17 -0.55 8.24 8.12 3k5wA1 VAL 74 HA 0.01 0.34 1.06 -0.75 4.13 4.79 3k5wA1 VAL 74 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 3k5wA1 VAL 74 HG13 -0.02 -0.00 -0.18 -0.04 0.97 0.72 3k5wA1 VAL 74 HG23 0.05 0.03 -0.26 -0.04 0.95 0.74 3k5wA1 LEU 75 H -0.05 0.59 0.37 -0.55 8.37 8.74 3k5wA1 LEU 75 HA -0.12 0.23 0.94 -0.75 4.35 4.65 3k5wA1 LEU 75 HB2 -0.10 0.01 -0.05 -0.04 1.64 1.46 3k5wA1 LEU 75 HB3 -0.11 -0.00 0.12 -0.04 1.64 1.61 3k5wA1 LEU 75 HG -0.71 -0.06 -0.39 -0.04 1.64 0.43 3k5wA1 LEU 75 HD13 -0.31 0.01 -0.06 -0.04 0.93 0.53 3k5wA1 LEU 75 HD23 -0.28 -0.00 -0.10 -0.04 0.89 0.47 3k5wA1 VAL 76 H -0.14 0.76 0.37 -0.55 8.24 8.68 3k5wA1 VAL 76 HA -0.12 0.25 1.18 -0.75 4.13 4.69 3k5wA1 VAL 76 HB -0.03 0.02 0.08 -0.04 2.12 2.15 3k5wA1 VAL 76 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.49 3k5wA1 VAL 76 HG23 -0.10 -0.00 -0.12 -0.04 0.95 0.69 3k5wA1 PHE 77 H 0.04 0.59 0.31 -0.55 8.34 8.73 3k5wA1 PHE 77 HA 0.07 0.32 0.98 -0.75 4.62 5.24 3k5wA1 PHE 77 HB2 -0.01 -0.00 0.13 -0.04 3.15 3.23 3k5wA1 PHE 77 HB3 0.02 -0.07 0.02 -0.04 3.06 2.99 3k5wA1 PHE 77 HD2 0.10 0.02 -0.16 -0.04 7.28 7.20 3k5wA1 PHE 77 HE2 0.10 0.04 -0.17 -0.04 7.38 7.32 3k5wA1 PHE 77 HZ 0.10 0.04 -0.14 -0.04 7.32 7.28 3k5wA1 GLU 78 H 0.24 0.61 0.24 -0.55 8.60 9.15 3k5wA1 GLU 78 HA 0.14 0.20 0.51 -0.75 4.29 4.39 3k5wA1 GLU 78 HB2 0.22 -0.01 -0.05 -0.04 2.09 2.20 3k5wA1 GLU 78 HB3 0.18 -0.10 0.06 -0.04 1.99 2.09 3k5wA1 GLU 78 HG2 0.16 0.04 -0.63 -0.04 2.34 1.87 3k5wA1 GLU 78 HG3 0.24 0.13 -0.12 -0.04 2.34 2.55 3k5wA1 LYS 80 HA 0.14 -0.10 0.39 -0.75 4.32 3.99 3k5wA1 LYS 80 HB2 0.12 -0.14 0.03 -0.04 1.87 1.84 3k5wA1 LYS 80 HB3 0.12 0.05 0.01 -0.04 1.79 1.93 3k5wA1 LYS 80 HG2 0.24 0.00 0.07 -0.04 1.46 1.73 3k5wA1 LYS 80 HG3 0.22 0.01 0.07 -0.04 1.46 1.72 3k5wA1 LYS 80 HD2 0.11 -0.10 0.09 -0.04 1.69 1.75 3k5wA1 LYS 80 HD3 0.11 0.01 0.06 -0.04 1.68 1.82 3k5wA1 LYS 80 HE2 0.13 -0.00 0.01 -0.04 2.99 3.09 3k5wA1 LYS 80 HE3 0.10 -0.04 0.03 -0.04 2.99 3.04 3k5wA1 LEU 81 H 0.08 -0.01 0.07 -0.55 8.37 7.95 3k5wA1 LEU 81 HA 0.08 0.07 0.35 -0.75 4.35 4.09 3k5wA1 LEU 81 HB2 0.04 -0.05 0.02 -0.04 1.64 1.62 3k5wA1 LEU 81 HB3 0.04 0.05 0.06 -0.04 1.64 1.74 3k5wA1 LEU 81 HG 0.04 -0.04 0.07 -0.04 1.64 1.68 3k5wA1 LEU 81 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 3k5wA1 LEU 81 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 3k5wA1 THR 82 H 0.04 0.07 0.10 -0.55 8.28 7.95 3k5wA1 THR 82 HA 0.07 0.09 0.50 -0.75 4.39 4.30 3k5wA1 THR 82 HB -0.01 -0.01 -0.21 -0.04 4.32 4.05 3k5wA1 THR 82 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.10 3k5wA1 LYS 83 H 0.04 0.38 0.30 -0.55 8.42 8.59 3k5wA1 LYS 83 HA 0.02 0.18 0.90 -0.75 4.32 4.67 3k5wA1 LYS 83 HB2 0.04 -0.05 0.16 -0.04 1.87 1.98 3k5wA1 LYS 83 HB3 0.03 -0.06 -0.02 -0.04 1.79 1.71 3k5wA1 LYS 83 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 3k5wA1 LYS 83 HG3 0.05 0.13 -0.24 -0.04 1.46 1.36 3k5wA1 LYS 83 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.65 3k5wA1 LYS 83 HD3 0.05 -0.07 -0.03 -0.04 1.68 1.59 3k5wA1 LYS 83 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 3k5wA1 LYS 83 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 3k5wA1 SER 84 H 0.04 0.28 0.30 -0.55 8.46 8.53 3k5wA1 SER 84 HA 0.02 0.07 0.43 -0.75 4.49 4.25 3k5wA1 SER 84 HB2 0.04 -0.06 0.19 -0.04 3.95 4.07 3k5wA1 SER 84 HB3 0.04 0.05 0.28 -0.04 3.93 4.26 3k5wA1 PRO 85 HA -0.00 0.14 0.36 -0.51 4.44 4.43 3k5wA1 PRO 85 HB2 0.00 0.02 0.14 -0.04 2.28 2.40 3k5wA1 PRO 85 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 3k5wA1 PRO 85 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 3k5wA1 PRO 85 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 3k5wA1 PRO 85 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 3k5wA1 PRO 85 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 3k5wA1 CYS 87 HA 0.06 -0.06 0.22 -0.75 4.58 4.05 3k5wA1 CYS 87 HB2 0.06 -0.10 -0.23 -0.04 2.97 2.66 3k5wA1 CYS 87 HB3 0.03 0.11 -0.14 -0.04 2.97 2.94 3k5wA1 GLN 88 H -0.02 0.54 -0.94 -0.55 8.47 7.50 3k5wA1 GLN 88 HA -0.11 0.01 0.41 -0.75 4.36 3.91 3k5wA1 GLN 88 HB2 -0.02 0.16 0.04 -0.04 2.15 2.28 3k5wA1 GLN 88 HB3 -0.04 -0.04 -0.06 -0.04 2.02 1.84 3k5wA1 GLN 88 HG2 -0.05 -0.06 0.00 -0.04 2.40 2.25 3k5wA1 GLN 88 HG3 -0.03 -0.03 -0.18 -0.04 2.39 2.11 3k5wA1 GLN 88 HE21 -0.00 -0.06 -0.05 -0.04 6.97 6.82 3k5wA1 GLN 88 HE22 -0.00 0.14 -0.25 -0.04 7.69 7.54 3k5wA1 LEU 89 H -0.03 0.66 0.25 -0.55 8.37 8.71 3k5wA1 LEU 89 HA -0.04 0.05 0.43 -0.75 4.35 4.04 3k5wA1 LEU 89 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 3k5wA1 LEU 89 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 3k5wA1 LEU 89 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 3k5wA1 LEU 89 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 3k5wA1 LEU 89 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 3k5wA1 GLN 90 H -0.03 0.15 -0.25 -0.55 8.47 7.79 3k5wA1 GLN 90 HA -0.00 0.06 0.30 -0.75 4.36 3.97 3k5wA1 GLN 90 HB2 0.05 0.09 0.02 -0.04 2.15 2.28 3k5wA1 GLN 90 HB3 0.11 0.00 -0.09 -0.04 2.02 1.99 3k5wA1 GLN 90 HG2 0.02 -0.08 -0.06 -0.04 2.40 2.24 3k5wA1 GLN 90 HG3 0.06 0.05 -0.04 -0.04 2.39 2.42 3k5wA1 GLN 90 HE21 0.02 0.08 -0.03 -0.04 6.97 7.00 3k5wA1 GLN 90 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.56 3k5wA1 LYS 91 H -0.27 0.40 -0.41 -0.55 8.42 7.59 3k5wA1 LYS 91 HA -0.70 0.05 0.43 -0.75 4.32 3.34 3k5wA1 LYS 91 HB2 -0.82 0.12 0.08 -0.04 1.87 1.21 3k5wA1 LYS 91 HB3 -0.31 0.07 0.11 -0.04 1.79 1.62 3k5wA1 LYS 91 HG2 -0.26 -0.04 -0.05 -0.04 1.46 1.07 3k5wA1 LYS 91 HG3 -0.82 0.01 -0.02 -0.04 1.46 0.59 3k5wA1 LYS 91 HD2 -0.18 -0.03 -0.02 -0.04 1.69 1.41 3k5wA1 LYS 91 HD3 -0.14 0.00 -0.04 -0.04 1.68 1.46 3k5wA1 LYS 91 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.88 3k5wA1 LYS 91 HE3 0.04 0.02 -0.06 -0.04 2.99 2.95 3k5wA1 GLU 92 H -0.12 0.50 -0.11 -0.55 8.60 8.32 3k5wA1 GLU 92 HA -0.06 -0.00 0.40 -0.75 4.29 3.88 3k5wA1 GLU 92 HB2 -0.05 0.17 0.21 -0.04 2.09 2.38 3k5wA1 GLU 92 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.87 3k5wA1 GLU 92 HG2 -0.06 0.14 0.10 -0.04 2.34 2.47 3k5wA1 GLU 92 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 3k5wA1 ARG 93 H -0.04 0.47 -0.22 -0.55 8.46 8.11 3k5wA1 ARG 93 HA -0.00 0.00 0.39 -0.75 4.34 3.98 3k5wA1 ARG 93 HB2 0.00 0.07 0.10 -0.04 1.90 2.03 3k5wA1 ARG 93 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 3k5wA1 ARG 93 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.58 3k5wA1 ARG 93 HG3 -0.01 0.07 -0.01 -0.04 1.67 1.68 3k5wA1 ARG 93 HD2 0.00 -0.07 -0.24 -0.04 3.22 2.87 3k5wA1 ARG 93 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 3k5wA1 ALA 94 H 0.00 0.52 -0.24 -0.55 8.40 8.14 3k5wA1 ALA 94 HA 0.05 0.05 0.37 -0.75 4.34 4.06 3k5wA1 ALA 94 HB3 0.13 0.04 0.09 -0.04 1.41 1.63 3k5wA1 LYS 95 H -0.00 0.57 -0.06 -0.55 8.42 8.37 3k5wA1 LYS 95 HA 0.02 0.09 0.44 -0.75 4.32 4.12 3k5wA1 LYS 95 HB2 -0.01 0.07 0.16 -0.04 1.87 2.06 3k5wA1 LYS 95 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 3k5wA1 LYS 95 HG2 0.01 -0.03 0.06 -0.04 1.46 1.46 3k5wA1 LYS 95 HG3 -0.01 0.13 0.10 -0.04 1.46 1.63 3k5wA1 LYS 95 HD2 -0.04 -0.05 -0.10 -0.04 1.69 1.45 3k5wA1 LYS 95 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3k5wA1 LYS 95 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3k5wA1 LYS 95 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3k5wA1 LYS 96 H 0.00 0.54 -0.19 -0.55 8.42 8.21 3k5wA1 LYS 96 HA 0.00 -0.00 0.48 -0.75 4.32 4.05 3k5wA1 LYS 96 HB2 0.00 0.12 0.13 -0.04 1.87 2.08 3k5wA1 LYS 96 HB3 0.00 -0.08 0.10 -0.04 1.79 1.78 3k5wA1 LYS 96 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.39 3k5wA1 LYS 96 HG3 -0.01 0.07 0.09 -0.04 1.46 1.58 3k5wA1 LYS 96 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.57 3k5wA1 LYS 96 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3k5wA1 LYS 96 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3k5wA1 LYS 96 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.86 3k5wA1 ALA 97 H 0.02 0.34 -0.53 -0.55 8.40 7.67 3k5wA1 ALA 97 HA 0.01 0.07 0.71 -0.75 4.34 4.37 3k5wA1 ALA 97 HB3 0.02 -0.01 0.13 -0.04 1.41 1.52 3k5wA1 GLY 98 H 0.01 0.33 -0.43 -0.55 8.43 7.80 3k5wA1 GLY 98 HA2 0.01 -0.01 0.30 -0.51 4.01 3.79 3k5wA1 GLY 98 HA3 0.01 0.00 0.44 -0.51 4.01 3.95 3k5wA1 VAL 99 H 0.03 0.40 -0.01 -0.55 8.24 8.11 3k5wA1 VAL 99 HA 0.02 0.14 0.73 -0.75 4.13 4.28 3k5wA1 VAL 99 HB 0.05 -0.01 -0.21 -0.04 2.12 1.90 3k5wA1 VAL 99 HG13 0.04 -0.04 -0.41 -0.04 0.97 0.52 3k5wA1 VAL 99 HG23 0.04 0.02 -0.28 -0.04 0.95 0.69 3k5wA1 VAL 100 H -0.00 0.27 0.15 -0.55 8.24 8.11 3k5wA1 VAL 100 HA -0.00 0.10 0.69 -0.75 4.13 4.16 3k5wA1 VAL 100 HB -0.03 0.19 0.35 -0.04 2.12 2.58 3k5wA1 VAL 100 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.74 3k5wA1 VAL 100 HG23 -0.00 0.01 0.04 -0.04 0.95 0.95 3k5wA1 ILE 101 H 0.01 0.26 0.19 -0.55 8.25 8.16 3k5wA1 ILE 101 HA -0.02 0.21 1.04 -0.75 4.18 4.66 3k5wA1 ILE 101 HB 0.07 -0.04 0.09 -0.04 1.89 1.97 3k5wA1 ILE 101 HG12 0.15 0.00 -0.20 -0.04 1.49 1.41 3k5wA1 ILE 101 HG13 0.07 0.06 -0.41 -0.04 1.21 0.88 3k5wA1 ILE 101 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.88 3k5wA1 ILE 101 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.91 3k5wA1 LYS 102 H -0.08 0.83 0.39 -0.55 8.42 9.00 3k5wA1 LYS 102 HA 0.05 0.14 0.97 -0.75 4.32 4.72 3k5wA1 LYS 102 HB2 -0.15 -0.00 -0.04 -0.04 1.87 1.64 3k5wA1 LYS 102 HB3 0.11 0.04 0.01 -0.04 1.79 1.91 3k5wA1 LYS 102 HG2 -0.01 0.02 -0.14 -0.04 1.46 1.29 3k5wA1 LYS 102 HG3 -0.12 -0.03 -0.33 -0.04 1.46 0.94 3k5wA1 LYS 102 HD2 -0.19 0.01 -0.10 -0.04 1.69 1.37 3k5wA1 LYS 102 HD3 0.05 0.00 -0.06 -0.04 1.68 1.63 3k5wA1 LYS 102 HE2 -0.06 0.01 -0.08 -0.04 2.99 2.82 3k5wA1 LYS 102 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3k5wA1 THR 103 H 0.12 0.15 0.16 -0.55 8.28 8.16 3k5wA1 THR 103 HA 0.20 0.11 0.73 -0.75 4.39 4.67 3k5wA1 THR 103 HB 0.08 -0.04 0.15 -0.04 4.32 4.47 3k5wA1 THR 103 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 3k5wA1 TYR 104 H 0.33 0.24 0.16 -0.55 8.29 8.47 3k5wA1 TYR 104 HA 0.06 0.16 0.57 -0.75 4.56 4.60 3k5wA1 TYR 104 HB2 -0.21 0.01 -0.02 -0.04 3.06 2.80 3k5wA1 TYR 104 HB3 0.05 0.04 0.01 -0.04 2.98 3.04 3k5wA1 TYR 104 HD2 -0.39 0.02 -0.20 -0.04 7.15 6.54 3k5wA1 TYR 104 HE2 -0.00 -0.00 -0.10 -0.04 6.85 6.70 3k5wA1 GLU 105 H -1.07 0.31 0.08 -0.55 8.60 7.38 3k5wA1 GLU 105 HA -0.45 0.01 0.45 -0.75 4.29 3.55 3k5wA1 GLU 105 HB2 -0.18 0.07 -0.22 -0.04 2.09 1.72 3k5wA1 GLU 105 HB3 -0.21 -0.10 -0.07 -0.04 1.99 1.57 3k5wA1 GLU 105 HG2 -0.11 0.30 0.08 -0.04 2.34 2.57 3k5wA1 GLU 105 HG3 -0.10 -0.04 -0.01 -0.04 2.34 2.15 3k5wA1 GLU 106 H -0.28 0.12 0.09 -0.55 8.60 7.98 3k5wA1 GLU 106 HA -0.18 0.10 0.36 -0.75 4.29 3.82 3k5wA1 GLU 106 HB2 -0.08 -0.05 0.12 -0.04 2.09 2.03 3k5wA1 GLU 106 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 3k5wA1 GLU 106 HG2 0.11 0.07 0.06 -0.04 2.34 2.54 3k5wA1 GLU 106 HG3 0.08 -0.03 0.08 -0.04 2.34 2.43 3k5wA1 ASN 107 H -0.14 0.02 -0.30 -0.55 8.53 7.56 3k5wA1 ASN 107 HA -0.06 0.10 0.25 -0.75 4.76 4.29 3k5wA1 ASN 107 HB2 -0.08 0.01 0.01 -0.04 2.88 2.77 3k5wA1 ASN 107 HB3 -0.05 0.04 0.04 -0.04 2.79 2.78 3k5wA1 ASN 107 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.93 3k5wA1 ASN 107 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 3k5wA1 ASN 112 HA 0.07 -0.05 0.20 -0.75 4.76 4.22 3k5wA1 ASN 112 HB2 0.07 0.03 0.17 -0.04 2.88 3.10 3k5wA1 ASN 112 HB3 0.06 -0.02 0.10 -0.04 2.79 2.89 3k5wA1 ASN 112 HD21 0.09 0.00 0.01 -0.04 7.03 7.08 3k5wA1 ASN 112 HD22 0.06 -0.01 0.04 -0.04 7.74 7.79 3k5wA1 LEU 113 H 0.09 0.16 0.06 -0.55 8.37 8.14 3k5wA1 LEU 113 HA 0.20 0.09 0.44 -0.75 4.35 4.33 3k5wA1 LEU 113 HB2 0.08 -0.06 0.09 -0.04 1.64 1.71 3k5wA1 LEU 113 HB3 0.10 0.13 0.20 -0.04 1.64 2.03 3k5wA1 LEU 113 HG 0.05 -0.04 0.02 -0.04 1.64 1.63 3k5wA1 LEU 113 HD13 -0.00 0.03 0.04 -0.04 0.93 0.95 3k5wA1 LEU 113 HD23 0.13 0.01 -0.14 -0.04 0.89 0.85 3k5wA1 GLU 114 H 0.08 -0.08 -1.28 -0.55 8.60 6.78 3k5wA1 GLU 114 HA 0.06 0.41 0.58 -0.75 4.29 4.59 3k5wA1 GLU 114 HB2 0.05 -0.10 0.04 -0.04 2.09 2.03 3k5wA1 GLU 114 HB3 0.06 -0.01 0.03 -0.04 1.99 2.02 3k5wA1 GLU 114 HG2 0.05 0.02 -0.07 -0.04 2.34 2.29 3k5wA1 GLU 114 HG3 0.04 0.04 0.07 -0.04 2.34 2.45 3k5wA1 CYS 115 H 0.06 0.60 0.43 -0.55 8.50 9.04 3k5wA1 CYS 115 HA 0.06 0.04 0.57 -0.75 4.58 4.50 3k5wA1 CYS 115 HB2 0.06 0.02 -0.04 -0.04 2.97 2.96 3k5wA1 CYS 115 HB3 0.08 0.15 -0.36 -0.04 2.97 2.80 3k5wA1 ASP 116 H 0.07 0.64 0.41 -0.55 8.40 8.97 3k5wA1 ASP 116 HA 0.07 0.06 0.78 -0.75 4.63 4.78 3k5wA1 ASP 116 HB2 0.07 -0.19 0.31 -0.04 2.71 2.86 3k5wA1 ASP 116 HB3 0.08 0.11 0.09 -0.04 2.70 2.94 3k5wA1 VAL 117 H 0.06 0.33 0.22 -0.55 8.24 8.30 3k5wA1 VAL 117 HA 0.15 0.32 0.85 -0.75 4.13 4.69 3k5wA1 VAL 117 HB 0.16 0.11 -0.04 -0.04 2.12 2.31 3k5wA1 VAL 117 HG13 -0.02 -0.04 -0.05 -0.04 0.97 0.82 3k5wA1 VAL 117 HG23 0.09 -0.01 -0.29 -0.04 0.95 0.70 3k5wA1 LEU 118 H 0.08 0.74 0.38 -0.55 8.37 9.03 3k5wA1 LEU 118 HA 0.05 0.24 0.98 -0.75 4.35 4.86 3k5wA1 LEU 118 HB2 0.10 0.02 0.02 -0.04 1.64 1.74 3k5wA1 LEU 118 HB3 0.13 -0.01 0.13 -0.04 1.64 1.86 3k5wA1 LEU 118 HG 0.09 -0.07 -0.28 -0.04 1.64 1.35 3k5wA1 LEU 118 HD13 0.10 0.04 -0.07 -0.04 0.93 0.96 3k5wA1 LEU 118 HD23 0.27 -0.00 -0.15 -0.04 0.89 0.97 3k5wA1 ILE 119 H -0.03 0.72 0.43 -0.55 8.25 8.82 3k5wA1 ILE 119 HA -0.10 0.34 1.22 -0.75 4.18 4.88 3k5wA1 ILE 119 HB -0.09 -0.05 0.12 -0.04 1.89 1.82 3k5wA1 ILE 119 HG12 -0.04 0.02 -0.19 -0.04 1.49 1.24 3k5wA1 ILE 119 HG13 -0.03 -0.05 -0.64 -0.04 1.21 0.45 3k5wA1 ILE 119 HG23 -0.12 -0.01 -0.27 -0.04 0.93 0.49 3k5wA1 ILE 119 HD13 -0.08 0.00 -0.21 -0.04 0.88 0.55 3k5wA1 ASP 120 H -0.45 0.74 0.34 -0.55 8.40 8.48 3k5wA1 ASP 120 HA -0.56 0.03 0.72 -0.75 4.63 4.07 3k5wA1 ASP 120 HB2 -2.75 0.07 0.06 -0.04 2.71 0.05 3k5wA1 ASP 120 HB3 -1.08 0.07 0.27 -0.04 2.70 1.91 3k5wA1 CYS 121 H -0.23 0.47 0.30 -0.55 8.50 8.49 3k5wA1 CYS 121 HA -0.17 0.16 0.78 -0.75 4.58 4.60 3k5wA1 CYS 121 HB2 -0.15 0.33 0.15 -0.04 2.97 3.25 3k5wA1 CYS 121 HB3 -0.11 -0.07 0.03 -0.04 2.97 2.78 3k5wA1 VAL 122 H -0.22 0.10 -0.05 -0.55 8.24 7.52 3k5wA1 VAL 122 HA -0.02 0.11 0.54 -0.75 4.13 4.00 3k5wA1 VAL 122 HB -0.01 -0.06 0.14 -0.04 2.12 2.16 3k5wA1 VAL 122 HG13 0.07 0.01 -0.14 -0.04 0.97 0.87 3k5wA1 VAL 122 HG23 0.06 0.03 -0.12 -0.04 0.95 0.88 3k5wA1 ILE 123 H -0.09 0.25 0.14 -0.55 8.25 8.00 3k5wA1 ILE 123 HA 0.02 0.05 0.88 -0.75 4.18 4.38 3k5wA1 ILE 123 HB 0.07 0.06 -0.07 -0.04 1.89 1.91 3k5wA1 ILE 123 HG12 0.26 -0.02 -0.06 -0.04 1.49 1.63 3k5wA1 ILE 123 HG13 0.11 0.00 -0.16 -0.04 1.21 1.12 3k5wA1 ILE 123 HG23 -0.05 0.04 0.05 -0.04 0.93 0.93 3k5wA1 ILE 123 HD13 0.11 0.00 0.01 -0.04 0.88 0.96 3k5wA1 GLY 124 H -0.01 -0.02 0.06 -0.55 8.43 7.91 3k5wA1 GLY 124 HA2 -0.07 0.43 0.75 -0.51 4.01 4.60 3k5wA1 GLY 124 HA3 -0.08 -0.08 0.42 -0.51 4.01 3.75 3k5wA1 SER 125 H -0.18 0.13 0.13 -0.55 8.46 7.98 3k5wA1 SER 125 HA 0.00 0.30 0.65 -0.75 4.49 4.69 3k5wA1 SER 125 HB2 -0.03 0.02 0.22 -0.04 3.95 4.13 3k5wA1 SER 125 HB3 -0.06 0.10 0.07 -0.04 3.93 4.00 3k5wA1 HIS 126 H 0.03 -0.02 -0.39 -0.55 8.41 7.49 3k5wA1 HIS 126 HA 0.03 0.28 0.88 -0.75 4.63 5.07 3k5wA1 HIS 126 HB2 0.04 -0.10 0.03 -0.04 3.26 3.19 3k5wA1 HIS 126 HB3 0.02 0.06 0.14 -0.04 3.20 3.38 3k5wA1 HIS 126 HD2 0.02 -0.04 0.02 -0.04 6.97 6.93 3k5wA1 HIS 126 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.68 3k5wA1 PHE 127 H 0.23 0.21 -0.24 -0.55 8.34 7.99 3k5wA1 PHE 127 HA 0.03 -0.02 0.30 -0.75 4.62 4.18 3k5wA1 PHE 127 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 3k5wA1 PHE 127 HB3 0.01 0.18 -0.10 -0.04 3.06 3.10 3k5wA1 PHE 127 HD2 0.00 -0.01 -0.47 -0.04 7.28 6.76 3k5wA1 PHE 127 HE2 -0.01 0.06 -0.42 -0.04 7.38 6.97 3k5wA1 PHE 127 HZ -0.01 0.02 -0.29 -0.04 7.32 7.01 3k5wA1 LYS 128 H -0.27 0.17 0.14 -0.55 8.42 7.90 3k5wA1 LYS 128 HA -0.37 0.15 0.98 -0.75 4.32 4.33 3k5wA1 LYS 128 HB2 -0.14 -0.02 0.12 -0.04 1.87 1.79 3k5wA1 LYS 128 HB3 -0.14 -0.00 0.04 -0.04 1.79 1.64 3k5wA1 LYS 128 HG2 -0.04 0.18 -0.00 -0.04 1.46 1.56 3k5wA1 LYS 128 HG3 -0.06 -0.04 0.00 -0.04 1.46 1.33 3k5wA1 LYS 128 HD2 -0.08 0.16 -0.38 -0.04 1.69 1.35 3k5wA1 LYS 128 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.51 3k5wA1 LYS 128 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3k5wA1 LYS 128 HE3 -0.08 -0.04 0.02 -0.04 2.99 2.85 3k5wA1 GLY 129 H -0.37 0.15 0.05 -0.55 8.43 7.71 3k5wA1 GLY 129 HA2 -0.19 0.02 0.37 -0.51 4.01 3.71 3k5wA1 GLY 129 HA3 -0.17 0.04 0.27 -0.51 4.01 3.65 3k5wA1 LYS 130 H -0.12 0.35 0.37 -0.55 8.42 8.47 3k5wA1 LYS 130 HA 0.16 0.15 1.01 -0.75 4.32 4.88 3k5wA1 LYS 130 HB2 0.01 -0.03 -0.23 -0.04 1.87 1.58 3k5wA1 LYS 130 HB3 0.02 -0.01 -0.04 -0.04 1.79 1.72 3k5wA1 LYS 130 HG2 0.05 0.18 -0.11 -0.04 1.46 1.54 3k5wA1 LYS 130 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 3k5wA1 LYS 130 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3k5wA1 LYS 130 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 3k5wA1 LYS 130 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3k5wA1 LYS 130 HE3 0.02 -0.03 -0.11 -0.04 2.99 2.82 3k5wA1 LEU 131 H 0.17 0.13 0.13 -0.55 8.37 8.25 3k5wA1 LEU 131 HA 0.12 0.06 0.65 -0.75 4.35 4.43 3k5wA1 LEU 131 HB2 0.07 -0.10 0.08 -0.04 1.64 1.65 3k5wA1 LEU 131 HB3 -0.05 0.13 -0.06 -0.04 1.64 1.63 3k5wA1 LEU 131 HG -0.09 0.05 -0.03 -0.04 1.64 1.54 3k5wA1 LEU 131 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 3k5wA1 LEU 131 HD23 0.05 0.03 -0.24 -0.04 0.89 0.69 3k5wA1 GLU 132 H -0.05 0.09 0.14 -0.55 8.60 8.24 3k5wA1 GLU 132 HA 0.02 0.14 0.40 -0.75 4.29 4.10 3k5wA1 GLU 132 HB2 0.19 -0.08 0.04 -0.04 2.09 2.19 3k5wA1 GLU 132 HB3 0.12 0.06 0.11 -0.04 1.99 2.24 3k5wA1 GLU 132 HG2 -0.24 -0.08 0.13 -0.04 2.34 2.11 3k5wA1 GLU 132 HG3 -0.13 0.03 -0.01 -0.04 2.34 2.19 3k5wA1 PRO 133 HA -0.02 0.13 0.38 -0.51 4.44 4.42 3k5wA1 PRO 133 HB2 0.09 0.00 0.04 -0.04 2.28 2.37 3k5wA1 PRO 133 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 3k5wA1 PRO 133 HG2 0.05 0.05 0.07 -0.04 2.03 2.16 3k5wA1 PRO 133 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 3k5wA1 PRO 133 HD2 0.12 0.09 0.19 -0.04 3.68 4.03 3k5wA1 PRO 133 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 3k5wA1 PHE 134 H 0.30 0.10 -0.24 -0.55 8.34 7.95 3k5wA1 PHE 134 HA 0.00 0.15 0.52 -0.75 4.62 4.54 3k5wA1 PHE 134 HB2 0.13 0.01 0.09 -0.04 3.15 3.34 3k5wA1 PHE 134 HB3 0.03 -0.03 0.05 -0.04 3.06 3.07 3k5wA1 PHE 134 HD2 0.09 -0.03 -0.10 -0.04 7.28 7.20 3k5wA1 PHE 134 HE2 0.03 0.04 -0.09 -0.04 7.38 7.32 3k5wA1 PHE 134 HZ 0.03 0.02 -0.04 -0.04 7.32 7.30 3k5wA1 LEU 135 H -0.44 0.38 -0.66 -0.55 8.37 7.10 3k5wA1 LEU 135 HA -0.75 0.19 0.67 -0.75 4.35 3.70 3k5wA1 LEU 135 HB2 -0.65 0.00 0.01 -0.04 1.64 0.96 3k5wA1 LEU 135 HB3 -0.65 -0.01 0.16 -0.04 1.64 1.09 3k5wA1 LEU 135 HG -0.57 -0.01 -0.03 -0.04 1.64 0.99 3k5wA1 LEU 135 HD13 -0.91 0.03 -0.18 -0.04 0.93 -0.17 3k5wA1 LEU 135 HD23 -0.28 -0.03 -0.02 -0.04 0.89 0.52 3k5wA1 ASN 136 H -0.26 0.28 -0.57 -0.55 8.53 7.44 3k5wA1 ASN 136 HA -0.19 0.17 0.70 -0.75 4.76 4.68 3k5wA1 ASN 136 HB2 -0.08 0.14 0.07 -0.04 2.88 2.98 3k5wA1 ASN 136 HB3 -0.07 0.02 0.17 -0.04 2.79 2.86 3k5wA1 ASN 136 HD21 -0.01 0.05 -0.01 -0.04 7.03 7.02 3k5wA1 ASN 136 HD22 -0.01 0.06 0.04 -0.04 7.74 7.79 3k5wA1 PHE 137 H -0.39 0.58 -0.03 -0.55 8.34 7.95 3k5wA1 PHE 137 HA 0.03 -0.01 0.28 -0.75 4.62 4.17 3k5wA1 PHE 137 HB2 0.07 0.28 -0.11 -0.04 3.15 3.35 3k5wA1 PHE 137 HB3 0.29 -0.03 -0.05 -0.04 3.06 3.23 3k5wA1 PHE 137 HD2 0.04 0.20 -0.06 -0.04 7.28 7.42 3k5wA1 PHE 137 HE2 -0.15 -0.04 -0.07 -0.04 7.38 7.08 3k5wA1 PHE 137 HZ -0.16 -0.12 -0.02 -0.04 7.32 6.98 3k5wA1 GLU 138 H 0.08 0.16 -0.24 -0.55 8.60 8.05 3k5wA1 GLU 138 HA 0.00 0.12 0.28 -0.75 4.29 3.94 3k5wA1 GLU 138 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 3k5wA1 GLU 138 HB3 0.01 -0.07 -0.03 -0.04 1.99 1.86 3k5wA1 GLU 138 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.28 3k5wA1 GLU 138 HG3 -0.01 0.05 0.01 -0.04 2.34 2.36 3k5wA1 SER 139 H 0.01 0.15 -0.40 -0.55 8.46 7.67 3k5wA1 SER 139 HA 0.01 0.08 0.49 -0.75 4.49 4.31 3k5wA1 SER 139 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 3k5wA1 SER 139 HB3 -0.01 0.17 0.16 -0.04 3.93 4.21 3k5wA1 LEU 140 H 0.02 0.44 0.04 -0.55 8.37 8.32 3k5wA1 LEU 140 HA 0.02 0.01 0.34 -0.75 4.35 3.97 3k5wA1 LEU 140 HB2 0.16 -0.02 0.07 -0.04 1.64 1.81 3k5wA1 LEU 140 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 3k5wA1 LEU 140 HG -0.24 0.00 -0.04 -0.04 1.64 1.32 3k5wA1 LEU 140 HD13 -0.09 0.16 -0.10 -0.04 0.93 0.87 3k5wA1 LEU 140 HD23 -0.22 -0.02 -0.22 -0.04 0.89 0.38 3k5wA1 SER 141 H 0.07 0.54 -0.53 -0.55 8.46 8.00 3k5wA1 SER 141 HA 0.07 0.18 0.85 -0.75 4.49 4.84 3k5wA1 SER 141 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 3k5wA1 SER 141 HB3 0.15 -0.10 -0.07 -0.04 3.93 3.86 3k5wA1 GLN 142 H 0.03 0.46 -0.22 -0.55 8.47 8.19 3k5wA1 GLN 142 HA -0.00 0.11 0.50 -0.75 4.36 4.21 3k5wA1 GLN 142 HB2 0.02 -0.02 0.07 -0.04 2.15 2.19 3k5wA1 GLN 142 HB3 0.01 -0.08 0.10 -0.04 2.02 2.01 3k5wA1 GLN 142 HG2 0.00 0.04 0.10 -0.04 2.40 2.50 3k5wA1 GLN 142 HG3 0.01 0.12 0.38 -0.04 2.39 2.86 3k5wA1 GLN 142 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.84 3k5wA1 GLN 142 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 3k5wA1 LYS 143 H 0.04 0.16 -0.36 -0.55 8.42 7.71 3k5wA1 LYS 143 HA 0.03 0.22 0.83 -0.75 4.32 4.64 3k5wA1 LYS 143 HB2 0.05 0.06 -0.24 -0.04 1.87 1.70 3k5wA1 LYS 143 HB3 0.04 -0.07 0.11 -0.04 1.79 1.84 3k5wA1 LYS 143 HG2 0.03 0.06 -0.15 -0.04 1.46 1.36 3k5wA1 LYS 143 HG3 0.03 -0.03 -0.22 -0.04 1.46 1.20 3k5wA1 LYS 143 HD2 0.05 -0.07 -0.07 -0.04 1.69 1.55 3k5wA1 LYS 143 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 3k5wA1 LYS 143 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3k5wA1 LYS 143 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3k5wA1 ALA 144 H 0.03 0.40 -0.43 -0.55 8.40 7.86 3k5wA1 ALA 144 HA 0.06 0.20 0.94 -0.75 4.34 4.79 3k5wA1 ALA 144 HB3 0.05 0.03 -0.09 -0.04 1.41 1.37 3k5wA1 ARG 145 H 0.07 0.40 0.19 -0.55 8.46 8.56 3k5wA1 ARG 145 HA 0.06 0.02 0.48 -0.75 4.34 4.15 3k5wA1 ARG 145 HB2 0.11 0.27 0.33 -0.04 1.90 2.57 3k5wA1 ARG 145 HB3 0.07 -0.07 0.15 -0.04 1.80 1.91 3k5wA1 ARG 145 HG2 0.05 -0.05 0.09 -0.04 1.67 1.73 3k5wA1 ARG 145 HG3 0.06 0.13 0.41 -0.04 1.67 2.23 3k5wA1 ARG 145 HD2 0.05 -0.07 0.10 -0.04 3.22 3.25 3k5wA1 ARG 145 HD3 0.04 0.00 0.10 -0.04 3.22 3.32 3k5wA1 PHE 146 H 0.18 0.40 0.12 -0.55 8.34 8.49 3k5wA1 PHE 146 HA -0.00 0.16 1.03 -0.75 4.62 5.04 3k5wA1 PHE 146 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 3k5wA1 PHE 146 HB3 0.00 -0.06 0.19 -0.04 3.06 3.16 3k5wA1 PHE 146 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 3k5wA1 PHE 146 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 3k5wA1 PHE 146 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 3k5wA1 LYS 147 H -0.51 0.18 0.21 -0.55 8.42 7.74 3k5wA1 LYS 147 HA 0.02 0.27 1.09 -0.75 4.32 4.95 3k5wA1 LYS 147 HB2 -0.27 -0.03 0.23 -0.04 1.87 1.76 3k5wA1 LYS 147 HB3 -0.16 -0.01 0.02 -0.04 1.79 1.60 3k5wA1 LYS 147 HG2 -0.27 0.00 -0.00 -0.04 1.46 1.15 3k5wA1 LYS 147 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.37 3k5wA1 LYS 147 HD2 -0.05 0.10 -0.10 -0.04 1.69 1.60 3k5wA1 LYS 147 HD3 -0.09 -0.09 -0.36 -0.04 1.68 1.10 3k5wA1 LYS 147 HE2 -0.23 -0.02 0.02 -0.04 2.99 2.72 3k5wA1 LYS 147 HE3 -0.12 0.06 0.00 -0.04 2.99 2.90 3k5wA1 ILE 148 H 0.04 0.78 0.38 -0.55 8.25 8.90 3k5wA1 ILE 148 HA -0.09 0.27 1.09 -0.75 4.18 4.71 3k5wA1 ILE 148 HB -0.00 -0.01 0.03 -0.04 1.89 1.87 3k5wA1 ILE 148 HG12 0.02 0.03 -0.11 -0.04 1.49 1.38 3k5wA1 ILE 148 HG13 0.03 -0.08 -0.39 -0.04 1.21 0.72 3k5wA1 ILE 148 HG23 -0.02 -0.01 -0.28 -0.04 0.93 0.58 3k5wA1 ILE 148 HD13 0.21 0.02 -0.24 -0.04 0.88 0.82 3k5wA1 ALA 149 H -0.01 0.77 0.35 -0.55 8.40 8.97 3k5wA1 ALA 149 HA -0.23 0.03 0.93 -0.75 4.34 4.31 3k5wA1 ALA 149 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 3k5wA1 CYS 150 H -0.20 0.58 0.23 -0.55 8.50 8.55 3k5wA1 CYS 150 HA -0.08 0.12 0.63 -0.75 4.58 4.50 3k5wA1 CYS 150 HB2 -0.12 0.02 -0.03 -0.04 2.97 2.81 3k5wA1 CYS 150 HB3 -0.14 0.03 0.28 -0.04 2.97 3.10 3k5wA1 ASP 151 H -0.06 0.51 0.18 -0.55 8.40 8.49 3k5wA1 ASP 151 HA -0.05 0.15 0.48 -0.75 4.63 4.46 3k5wA1 ASP 151 HB2 -0.06 -0.03 -0.22 -0.04 2.71 2.36 3k5wA1 ASP 151 HB3 -0.07 0.02 0.29 -0.04 2.70 2.90 3k5wA1 ILE 152 H -0.08 0.61 -0.19 -0.55 8.25 8.03 3k5wA1 ILE 152 HA -0.04 0.16 0.47 -0.75 4.18 4.02 3k5wA1 ILE 152 HB -0.05 -0.07 -0.15 -0.04 1.89 1.57 3k5wA1 ILE 152 HG12 -0.02 0.08 -0.06 -0.04 1.49 1.45 3k5wA1 ILE 152 HG13 -0.03 -0.10 -0.81 -0.04 1.21 0.22 3k5wA1 ILE 152 HG23 -0.04 0.06 -0.20 -0.04 0.93 0.71 3k5wA1 ILE 152 HD13 -0.01 -0.05 -0.15 -0.04 0.88 0.63 3k5wA1 PRO 153 HA -0.12 -0.07 0.39 -0.51 4.44 4.14 3k5wA1 PRO 153 HB2 -0.02 -0.02 -0.06 -0.04 2.28 2.13 3k5wA1 PRO 153 HB3 0.12 0.13 -0.02 -0.04 2.02 2.21 3k5wA1 PRO 153 HG2 0.05 0.14 -0.22 -0.04 2.03 1.96 3k5wA1 PRO 153 HG3 0.05 0.03 -0.05 -0.04 2.03 2.02 3k5wA1 PRO 153 HD2 -0.02 0.06 0.02 -0.04 3.68 3.70 3k5wA1 PRO 153 HD3 -0.02 0.13 0.01 -0.04 3.65 3.73 3k5wA1 SER 154 H -0.37 0.04 0.23 -0.55 8.46 7.82 3k5wA1 SER 154 HA -0.22 0.11 0.49 -0.75 4.49 4.11 3k5wA1 SER 154 HB2 -0.76 0.02 0.20 -0.04 3.95 3.37 3k5wA1 SER 154 HB3 -0.02 -0.00 0.05 -0.04 3.93 3.91 3k5wA1 GLY 155 H -0.67 0.09 0.18 -0.55 8.43 7.49 3k5wA1 GLY 155 HA2 -1.87 -0.07 0.23 -0.51 4.01 1.79 3k5wA1 GLY 155 HA3 -0.48 0.16 0.84 -0.51 4.01 4.03 3k5wA1 ILE 156 H -0.37 0.27 0.08 -0.55 8.25 7.68 3k5wA1 ILE 156 HA -0.05 0.32 1.06 -0.75 4.18 4.75 3k5wA1 ILE 156 HB -0.07 0.02 -0.01 -0.04 1.89 1.79 3k5wA1 ILE 156 HG12 -0.20 -0.01 -0.25 -0.04 1.49 0.98 3k5wA1 ILE 156 HG13 -0.19 0.01 -0.46 -0.04 1.21 0.53 3k5wA1 ILE 156 HG23 -0.01 0.03 -0.26 -0.04 0.93 0.65 3k5wA1 ILE 156 HD13 -0.05 0.02 -0.14 -0.04 0.88 0.66 3k5wA1 ASP 157 H 0.19 0.43 0.16 -0.55 8.40 8.62 3k5wA1 ASP 157 HA 0.24 0.21 0.69 -0.75 4.63 5.02 3k5wA1 ASP 157 HB2 0.05 -0.02 0.16 -0.04 2.71 2.85 3k5wA1 ASP 157 HB3 0.14 0.05 -0.02 -0.04 2.70 2.83 3k5wA1 SER 158 H 0.07 0.21 0.17 -0.55 8.46 8.36 3k5wA1 SER 158 HA 0.04 0.11 0.42 -0.75 4.49 4.30 3k5wA1 SER 158 HB2 0.04 0.06 0.15 -0.04 3.95 4.16 3k5wA1 SER 158 HB3 0.05 0.07 0.20 -0.04 3.93 4.21 3k5wA1 LYS 159 H 0.03 -0.00 -0.31 -0.55 8.42 7.58 3k5wA1 LYS 159 HA 0.02 0.18 0.67 -0.75 4.32 4.43 3k5wA1 LYS 159 HB2 0.02 -0.10 0.05 -0.04 1.87 1.80 3k5wA1 LYS 159 HB3 0.01 0.23 0.16 -0.04 1.79 2.15 3k5wA1 LYS 159 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.29 3k5wA1 LYS 159 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3k5wA1 LYS 159 HD2 0.01 0.05 0.10 -0.04 1.69 1.81 3k5wA1 LYS 159 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 3k5wA1 LYS 159 HE2 0.01 0.00 0.05 -0.04 2.99 3.01 3k5wA1 LYS 159 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 3k5wA1 GLY 160 H 0.03 0.44 -0.25 -0.55 8.43 8.11 3k5wA1 GLY 160 HA2 0.01 0.15 0.29 -0.51 4.01 3.96 3k5wA1 GLY 160 HA3 0.01 0.12 0.67 -0.51 4.01 4.30 3k5wA1 ARG 161 H 0.04 -0.07 -0.10 -0.55 8.46 7.78 3k5wA1 ARG 161 HA 0.01 0.13 0.63 -0.75 4.34 4.35 3k5wA1 ARG 161 HB2 0.05 -0.11 0.05 -0.04 1.90 1.84 3k5wA1 ARG 161 HB3 0.03 0.06 -0.05 -0.04 1.80 1.80 3k5wA1 ARG 161 HG2 0.02 0.02 -0.03 -0.04 1.67 1.63 3k5wA1 ARG 161 HG3 0.02 0.07 -0.17 -0.04 1.67 1.54 3k5wA1 ARG 161 HD2 0.01 0.14 -0.02 -0.04 3.22 3.32 3k5wA1 ARG 161 HD3 0.02 -0.16 -0.07 -0.04 3.22 2.97 3k5wA1 VAL 162 H -0.04 0.15 0.10 -0.55 8.24 7.91 3k5wA1 VAL 162 HA -0.12 0.29 1.12 -0.75 4.13 4.67 3k5wA1 VAL 162 HB -0.25 -0.04 0.02 -0.04 2.12 1.80 3k5wA1 VAL 162 HG13 -0.97 0.08 -0.22 -0.04 0.97 -0.18 3k5wA1 VAL 162 HG23 -0.18 0.02 -0.29 -0.04 0.95 0.46 3k5wA1 ASP 163 H -0.12 0.77 0.31 -0.55 8.40 8.82 3k5wA1 ASP 163 HA 0.05 0.01 0.43 -0.75 4.63 4.37 3k5wA1 ASP 163 HB2 0.14 0.05 0.13 -0.04 2.71 2.99 3k5wA1 ASP 163 HB3 -0.12 0.02 0.12 -0.04 2.70 2.67 3k5wA1 LYS 164 H 0.02 0.09 0.20 -0.55 8.42 8.17 3k5wA1 LYS 164 HA 0.01 0.15 0.38 -0.75 4.32 4.11 3k5wA1 LYS 164 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 3k5wA1 LYS 164 HB3 0.02 0.04 0.08 -0.04 1.79 1.89 3k5wA1 LYS 164 HG2 0.02 0.06 0.11 -0.04 1.46 1.61 3k5wA1 LYS 164 HG3 0.02 -0.05 0.14 -0.04 1.46 1.53 3k5wA1 LYS 164 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 3k5wA1 LYS 164 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 3k5wA1 LYS 164 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 3k5wA1 LYS 164 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 3k5wA1 ARG 165 H 0.00 -0.01 -0.23 -0.55 8.46 7.67 3k5wA1 ARG 165 HA 0.06 0.27 0.93 -0.75 4.34 4.85 3k5wA1 ARG 165 HB2 -0.07 -0.09 0.29 -0.04 1.90 1.99 3k5wA1 ARG 165 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 3k5wA1 ARG 165 HG2 -0.02 -0.12 -0.01 -0.04 1.67 1.47 3k5wA1 ARG 165 HG3 -0.07 0.00 -0.09 -0.04 1.67 1.47 3k5wA1 ARG 165 HD2 -0.14 0.14 -0.31 -0.04 3.22 2.87 3k5wA1 ARG 165 HD3 -0.18 -0.02 -0.45 -0.04 3.22 2.53 3k5wA1 ALA 166 H -0.03 0.45 -0.51 -0.55 8.40 7.76 3k5wA1 ALA 166 HA 0.06 0.07 0.41 -0.75 4.34 4.13 3k5wA1 ALA 166 HB3 -0.31 -0.00 -0.05 -0.04 1.41 1.01 3k5wA1 PHE 167 H -0.01 0.35 0.11 -0.55 8.34 8.25 3k5wA1 PHE 167 HA -0.04 0.05 0.51 -0.75 4.62 4.38 3k5wA1 PHE 167 HB2 -1.14 -0.08 0.12 -0.04 3.15 2.01 3k5wA1 PHE 167 HB3 -0.38 -0.11 0.08 -0.04 3.06 2.61 3k5wA1 PHE 167 HD2 -0.33 -0.03 -0.19 -0.04 7.28 6.69 3k5wA1 PHE 167 HE2 -0.12 -0.00 -0.33 -0.04 7.38 6.88 3k5wA1 PHE 167 HZ -0.13 0.04 -0.16 -0.04 7.32 7.04 3k5wA1 LYS 168 H -0.73 0.15 0.05 -0.55 8.42 7.34 3k5wA1 LYS 168 HA -0.12 0.24 0.94 -0.75 4.32 4.63 3k5wA1 LYS 168 HB2 -0.30 -0.09 0.11 -0.04 1.87 1.55 3k5wA1 LYS 168 HB3 -0.30 0.05 -0.03 -0.04 1.79 1.47 3k5wA1 LYS 168 HG2 -0.61 0.31 0.11 -0.04 1.46 1.23 3k5wA1 LYS 168 HG3 -0.20 -0.03 -0.23 -0.04 1.46 0.96 3k5wA1 LYS 168 HD2 -0.18 -0.07 -0.03 -0.04 1.69 1.36 3k5wA1 LYS 168 HD3 -0.28 0.01 -0.00 -0.04 1.68 1.36 3k5wA1 LYS 168 HE2 -0.65 0.07 -0.04 -0.04 2.99 2.33 3k5wA1 LYS 168 HE3 -0.44 -0.01 -0.09 -0.04 2.99 2.41 3k5wA1 ALA 169 H -0.12 0.70 0.03 -0.55 8.40 8.46 3k5wA1 ALA 169 HA -0.29 0.10 0.79 -0.75 4.34 4.19 3k5wA1 ALA 169 HB3 0.10 0.02 -0.18 -0.04 1.41 1.30 3k5wA1 ASP 170 H -0.37 0.61 0.37 -0.55 8.40 8.46 3k5wA1 ASP 170 HA -0.17 0.08 0.64 -0.75 4.63 4.43 3k5wA1 ASP 170 HB2 -1.09 0.03 0.21 -0.04 2.71 1.81 3k5wA1 ASP 170 HB3 -0.18 -0.02 0.14 -0.04 2.70 2.60 3k5wA1 LEU 171 H -0.27 0.31 0.24 -0.55 8.37 8.10 3k5wA1 LEU 171 HA -0.03 0.20 1.03 -0.75 4.35 4.80 3k5wA1 LEU 171 HB2 0.11 0.00 -0.10 -0.04 1.64 1.61 3k5wA1 LEU 171 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 3k5wA1 LEU 171 HG 0.03 -0.05 -0.39 -0.04 1.64 1.19 3k5wA1 LEU 171 HD13 0.04 0.08 -0.07 -0.04 0.93 0.94 3k5wA1 LEU 171 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.86 3k5wA1 THR 172 H -0.01 1.01 0.35 -0.55 8.28 9.08 3k5wA1 THR 172 HA -0.02 0.07 1.02 -0.75 4.39 4.70 3k5wA1 THR 172 HB -0.01 0.03 0.09 -0.04 4.32 4.39 3k5wA1 THR 172 HG23 -0.02 -0.07 -0.33 -0.04 1.22 0.76 3k5wA1 ILE 173 H -0.04 0.52 0.16 -0.55 8.25 8.35 3k5wA1 ILE 173 HA -0.03 0.38 0.97 -0.75 4.18 4.74 3k5wA1 ILE 173 HB -0.05 -0.12 0.18 -0.04 1.89 1.86 3k5wA1 ILE 173 HG12 -0.02 -0.03 -0.22 -0.04 1.49 1.18 3k5wA1 ILE 173 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.01 3k5wA1 ILE 173 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 3k5wA1 ILE 173 HD13 -0.00 0.04 -0.23 -0.04 0.88 0.64 3k5wA1 SER 174 H -0.03 0.39 0.06 -0.55 8.46 8.33 3k5wA1 SER 174 HA -0.03 0.18 0.44 -0.75 4.49 4.32 3k5wA1 SER 174 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 3k5wA1 SER 174 HB3 -0.02 -0.08 -0.13 -0.04 3.93 3.67 3k5wA1 GLY 176 HA2 -0.60 -0.10 0.33 -0.51 4.01 3.13 3k5wA1 GLY 176 HA3 -0.47 -0.13 0.18 -0.51 4.01 3.09 3k5wA1 ALA 177 H 0.03 0.26 -0.15 -0.55 8.40 7.99 3k5wA1 ALA 177 HA 0.10 0.07 0.30 -0.75 4.34 4.05 3k5wA1 ALA 177 HB3 0.37 0.04 -0.14 -0.04 1.41 1.64 3k5wA1 ILE 178 H 0.09 0.25 0.09 -0.55 8.25 8.13 3k5wA1 ILE 178 HA 0.03 0.05 0.48 -0.75 4.18 3.99 3k5wA1 ILE 178 HB -0.00 0.13 0.08 -0.04 1.89 2.05 3k5wA1 ILE 178 HG12 0.03 -0.05 0.00 -0.04 1.49 1.44 3k5wA1 ILE 178 HG13 0.02 0.03 -0.06 -0.04 1.21 1.16 3k5wA1 ILE 178 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 3k5wA1 ILE 178 HD13 0.01 0.01 -0.15 -0.04 0.88 0.70 3k5wA1 LYS 179 H 0.03 0.16 0.18 -0.55 8.42 8.23 3k5wA1 LYS 179 HA 0.06 0.45 0.93 -0.75 4.32 5.00 3k5wA1 LYS 179 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 3k5wA1 LYS 179 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 3k5wA1 LYS 179 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.36 3k5wA1 LYS 179 HG3 0.07 -0.03 -0.19 -0.04 1.46 1.27 3k5wA1 LYS 179 HD2 0.07 0.02 -0.28 -0.04 1.69 1.45 3k5wA1 LYS 179 HD3 0.02 0.05 0.06 -0.04 1.68 1.77 3k5wA1 LYS 179 HE2 0.01 -0.12 -0.02 -0.04 2.99 2.82 3k5wA1 LYS 179 HE3 0.06 -0.10 -0.09 -0.04 2.99 2.82 3k5wA1 SER 180 H 0.01 0.47 0.15 -0.55 8.46 8.53 3k5wA1 SER 180 HA -0.03 0.08 0.23 -0.75 4.49 4.02 3k5wA1 SER 180 HB2 -0.00 0.08 0.05 -0.04 3.95 4.04 3k5wA1 SER 180 HB3 -0.02 0.01 -0.08 -0.04 3.93 3.80 3k5wA1 CYS 181 H 0.01 0.15 -0.10 -0.55 8.50 8.01 3k5wA1 CYS 181 HA 0.01 0.02 0.18 -0.75 4.58 4.03 3k5wA1 CYS 181 HB2 0.02 0.04 -0.06 -0.04 2.97 2.94 3k5wA1 CYS 181 HB3 0.02 0.04 0.04 -0.04 2.97 3.03 3k5wA1 LEU 182 H 0.01 0.25 -0.54 -0.55 8.37 7.54 3k5wA1 LEU 182 HA 0.01 0.08 0.38 -0.75 4.35 4.06 3k5wA1 LEU 182 HB2 0.01 0.11 0.00 -0.04 1.64 1.71 3k5wA1 LEU 182 HB3 0.01 0.05 0.04 -0.04 1.64 1.69 3k5wA1 LEU 182 HG 0.00 -0.14 -0.01 -0.04 1.64 1.46 3k5wA1 LEU 182 HD13 -0.00 0.04 0.05 -0.04 0.93 0.97 3k5wA1 LEU 182 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.80 3k5wA1 LEU 183 H 0.00 0.64 -0.39 -0.55 8.37 8.08 3k5wA1 LEU 183 HA 0.01 0.21 0.70 -0.75 4.35 4.52 3k5wA1 LEU 183 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.60 3k5wA1 LEU 183 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 3k5wA1 LEU 183 HG -0.00 0.08 -0.13 -0.04 1.64 1.55 3k5wA1 LEU 183 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 3k5wA1 LEU 183 HD23 0.01 0.01 -0.28 -0.04 0.89 0.59 3k5wA1 SER 184 H 0.01 0.34 -0.29 -0.55 8.46 7.98 3k5wA1 SER 184 HA 0.01 0.07 0.53 -0.75 4.49 4.35 3k5wA1 SER 184 HB2 0.01 -0.05 0.14 -0.04 3.95 4.02 3k5wA1 SER 184 HB3 0.01 0.03 0.13 -0.04 3.93 4.07 3k5wA1 ASP 185 H 0.02 0.17 0.18 -0.55 8.40 8.21 3k5wA1 ASP 185 HA 0.02 0.13 0.36 -0.75 4.63 4.38 3k5wA1 ASP 185 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 3k5wA1 ASP 185 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 3k5wA1 ARG 186 H 0.03 0.10 -0.13 -0.55 8.46 7.91 3k5wA1 ARG 186 HA 0.07 0.07 0.43 -0.75 4.34 4.15 3k5wA1 ARG 186 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 3k5wA1 ARG 186 HB3 0.03 0.07 -0.04 -0.04 1.80 1.81 3k5wA1 ARG 186 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 3k5wA1 ARG 186 HG3 0.05 -0.01 0.04 -0.04 1.67 1.70 3k5wA1 ARG 186 HD2 0.02 0.00 0.01 -0.04 3.22 3.22 3k5wA1 ARG 186 HD3 0.03 -0.03 0.01 -0.04 3.22 3.18 3k5wA1 ALA 187 H 0.05 0.20 -0.49 -0.55 8.40 7.61 3k5wA1 ALA 187 HA 0.16 0.09 0.53 -0.75 4.34 4.36 3k5wA1 ALA 187 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 3k5wA1 LYS 188 H 0.06 0.34 -0.34 -0.55 8.42 7.92 3k5wA1 LYS 188 HA 0.03 0.12 0.34 -0.75 4.32 4.06 3k5wA1 LYS 188 HB2 0.02 0.05 0.12 -0.04 1.87 2.02 3k5wA1 LYS 188 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.72 3k5wA1 LYS 188 HG2 0.02 0.05 -0.02 -0.04 1.46 1.46 3k5wA1 LYS 188 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 3k5wA1 LYS 188 HD2 0.01 -0.06 -0.27 -0.04 1.69 1.33 3k5wA1 LYS 188 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 3k5wA1 LYS 188 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 3k5wA1 LYS 188 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3k5wA1 ASP 189 H 0.05 0.17 -0.32 -0.55 8.40 7.75 3k5wA1 ASP 189 HA -0.12 0.11 0.42 -0.75 4.63 4.28 3k5wA1 ASP 189 HB2 -0.22 0.06 -0.00 -0.04 2.71 2.52 3k5wA1 ASP 189 HB3 -0.31 -0.00 0.12 -0.04 2.70 2.46 3k5wA1 TYR 190 H 0.11 0.51 -0.56 -0.55 8.29 7.81 3k5wA1 TYR 190 HA -0.09 0.15 1.01 -0.75 4.56 4.87 3k5wA1 TYR 190 HB2 -0.04 0.03 0.01 -0.04 3.06 3.02 3k5wA1 TYR 190 HB3 -0.06 0.13 0.05 -0.04 2.98 3.06 3k5wA1 TYR 190 HD2 -0.05 0.10 -0.30 -0.04 7.15 6.85 3k5wA1 TYR 190 HE2 -0.03 0.02 -0.14 -0.04 6.85 6.67 3k5wA1 VAL 191 H 0.04 0.33 0.09 -0.55 8.24 8.15 3k5wA1 VAL 191 HA 0.02 0.06 0.71 -0.75 4.13 4.16 3k5wA1 VAL 191 HB 0.01 -0.05 -0.08 -0.04 2.12 1.96 3k5wA1 VAL 191 HG13 0.03 -0.03 -0.04 -0.04 0.97 0.89 3k5wA1 VAL 191 HG23 0.02 0.14 0.02 -0.04 0.95 1.09 3k5wA1 GLY 192 H -0.04 0.09 -0.06 -0.55 8.43 7.87 3k5wA1 GLY 192 HA2 -0.05 -0.07 0.33 -0.51 4.01 3.71 3k5wA1 GLY 192 HA3 -0.06 0.16 0.21 -0.51 4.01 3.80 3k5wA1 GLU 193 H -0.02 0.79 0.50 -0.55 8.60 9.33 3k5wA1 GLU 193 HA 0.01 0.05 0.66 -0.75 4.29 4.26 3k5wA1 GLU 193 HB2 0.03 0.08 0.22 -0.04 2.09 2.38 3k5wA1 GLU 193 HB3 0.03 -0.07 0.05 -0.04 1.99 1.97 3k5wA1 GLU 193 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 3k5wA1 GLU 193 HG3 0.02 -0.01 0.06 -0.04 2.34 2.38 3k5wA1 LEU 194 H 0.01 0.13 0.19 -0.55 8.37 8.15 3k5wA1 LEU 194 HA -0.00 0.24 0.92 -0.75 4.35 4.75 3k5wA1 LEU 194 HB2 0.01 -0.04 0.13 -0.04 1.64 1.70 3k5wA1 LEU 194 HB3 0.00 -0.07 -0.05 -0.04 1.64 1.48 3k5wA1 LEU 194 HG 0.01 0.09 -0.07 -0.04 1.64 1.63 3k5wA1 LEU 194 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.78 3k5wA1 LEU 194 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 3k5wA1 LYS 195 H -0.01 0.63 0.34 -0.55 8.42 8.82 3k5wA1 LYS 195 HA -0.01 0.08 0.78 -0.75 4.32 4.42 3k5wA1 LYS 195 HB2 0.01 0.02 -0.16 -0.04 1.87 1.70 3k5wA1 LYS 195 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.76 3k5wA1 LYS 195 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 3k5wA1 LYS 195 HG3 -0.05 0.08 -0.37 -0.04 1.46 1.08 3k5wA1 LYS 195 HD2 -0.01 -0.11 0.13 -0.04 1.69 1.67 3k5wA1 LYS 195 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 3k5wA1 LYS 195 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3k5wA1 LYS 195 HE3 -0.05 0.25 0.04 -0.04 2.99 3.19 3k5wA1 VAL 196 H -0.05 0.12 0.09 -0.55 8.24 7.86 3k5wA1 VAL 196 HA -0.08 0.20 0.62 -0.75 4.13 4.11 3k5wA1 VAL 196 HB -0.10 -0.05 0.08 -0.04 2.12 2.01 3k5wA1 VAL 196 HG13 -0.17 0.00 -0.38 -0.04 0.97 0.38 3k5wA1 VAL 196 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 3k5wA1 GLY 197 H -0.14 0.85 0.19 -0.55 8.43 8.78 3k5wA1 GLY 197 HA2 -0.22 0.07 0.78 -0.51 4.01 4.13 3k5wA1 GLY 197 HA3 -0.13 0.02 0.16 -0.51 4.01 3.55 3k5wA1 HIS 198 H -0.24 0.11 0.10 -0.55 8.41 7.83 3k5wA1 HIS 198 HA -0.11 0.12 0.59 -0.75 4.63 4.47 3k5wA1 HIS 198 HB2 0.00 0.02 0.07 -0.04 3.26 3.32 3k5wA1 HIS 198 HB3 -0.00 -0.04 0.07 -0.04 3.20 3.19 3k5wA1 HIS 198 HD2 0.04 0.02 0.03 -0.04 6.97 7.01 3k5wA1 HIS 198 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.67 3k5wA1 LEU 199 H -0.06 0.11 0.18 -0.55 8.37 8.05 3k5wA1 LEU 199 HA -0.03 0.32 0.85 -0.75 4.35 4.74 3k5wA1 LEU 199 HB2 -0.22 -0.04 0.11 -0.04 1.64 1.44 3k5wA1 LEU 199 HB3 -0.06 -0.05 0.19 -0.04 1.64 1.69 3k5wA1 LEU 199 HG -0.24 0.18 -0.06 -0.04 1.64 1.47 3k5wA1 LEU 199 HD13 -0.43 -0.03 0.05 -0.04 0.93 0.48 3k5wA1 LEU 199 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 3k5wA1 GLY 200 H 0.05 0.10 -0.16 -0.55 8.43 7.88 3k5wA1 GLY 200 HA2 0.04 0.04 0.26 -0.51 4.01 3.83 3k5wA1 GLY 200 HA3 0.04 0.24 0.90 -0.51 4.01 4.68 3k5wA1 VAL 201 H 0.06 0.11 0.00 -0.55 8.24 7.86 3k5wA1 VAL 201 HA 0.07 0.20 0.78 -0.75 4.13 4.42 3k5wA1 VAL 201 HB 0.11 -0.01 0.05 -0.04 2.12 2.23 3k5wA1 VAL 201 HG13 0.08 0.02 -0.23 -0.04 0.97 0.80 3k5wA1 VAL 201 HG23 0.14 0.01 -0.22 -0.04 0.95 0.83 3k5wA1 PHE 202 H 0.20 0.16 0.13 -0.55 8.34 8.27 3k5wA1 PHE 202 HA -0.14 0.06 0.47 -0.75 4.62 4.25 3k5wA1 PHE 202 HB2 -0.03 0.05 0.15 -0.04 3.15 3.28 3k5wA1 PHE 202 HB3 -0.00 -0.03 0.14 -0.04 3.06 3.12 3k5wA1 PHE 202 HD2 -0.07 -0.00 0.05 -0.04 7.28 7.22 3k5wA1 PHE 202 HE2 -0.02 0.03 0.02 -0.04 7.38 7.36 3k5wA1 PHE 202 HZ -0.00 0.03 0.01 -0.04 7.32 7.32 3k5wA1 ASN 203 H -0.32 0.15 0.21 -0.55 8.53 8.02 3k5wA1 ASN 203 HA 0.06 0.06 0.33 -0.75 4.76 4.46 3k5wA1 ASN 203 HB2 0.08 0.06 0.09 -0.04 2.88 3.07 3k5wA1 ASN 203 HB3 0.13 0.04 0.15 -0.04 2.79 3.08 3k5wA1 ASN 203 HD21 -0.20 0.03 0.05 -0.04 7.03 6.87 3k5wA1 ASN 203 HD22 -0.25 -0.01 0.12 -0.04 7.74 7.55 3k5wA1 PRO 204 HA -0.04 0.08 0.41 -0.51 4.44 4.38 3k5wA1 PRO 204 HB2 -0.07 0.02 -0.04 -0.04 2.28 2.15 3k5wA1 PRO 204 HB3 -0.06 0.05 0.04 -0.04 2.02 2.02 3k5wA1 PRO 204 HG2 -0.55 0.05 0.02 -0.04 2.03 1.51 3k5wA1 PRO 204 HG3 -0.32 0.07 0.02 -0.04 2.03 1.77 3k5wA1 PRO 204 HD2 -1.43 0.03 -0.19 -0.04 3.68 2.06 3k5wA1 PRO 204 HD3 -1.07 0.05 0.07 -0.04 3.65 2.66 3k5wA1 ILE 205 H 0.00 0.31 -0.32 -0.55 8.25 7.69 3k5wA1 ILE 205 HA 0.05 0.06 0.40 -0.75 4.18 3.93 3k5wA1 ILE 205 HB 0.11 0.08 0.02 -0.04 1.89 2.07 3k5wA1 ILE 205 HG12 0.17 -0.05 0.03 -0.04 1.49 1.60 3k5wA1 ILE 205 HG13 0.14 -0.08 0.05 -0.04 1.21 1.28 3k5wA1 ILE 205 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 3k5wA1 ILE 205 HD13 0.09 0.00 -0.04 -0.04 0.88 0.90 3k5wA1 TYR 206 H 0.16 0.15 -0.18 -0.55 8.29 7.86 3k5wA1 TYR 206 HA 0.00 0.02 0.41 -0.75 4.56 4.24 3k5wA1 TYR 206 HB2 0.03 -0.09 -0.01 -0.04 3.06 2.94 3k5wA1 TYR 206 HB3 0.02 0.09 0.10 -0.04 2.98 3.14 3k5wA1 TYR 206 HD2 0.01 0.05 -0.14 -0.04 7.15 7.03 3k5wA1 TYR 206 HE2 -0.03 -0.06 -0.24 -0.04 6.85 6.48 3k5wA1 GLU 207 H 0.10 0.48 -0.18 -0.55 8.60 8.46 3k5wA1 GLU 207 HA -0.07 -0.04 0.42 -0.75 4.29 3.84 3k5wA1 GLU 207 HB2 0.09 0.03 0.04 -0.04 2.09 2.21 3k5wA1 GLU 207 HB3 0.22 -0.03 0.01 -0.04 1.99 2.14 3k5wA1 GLU 207 HG2 0.34 -0.06 -0.03 -0.04 2.34 2.54 3k5wA1 GLU 207 HG3 0.23 0.17 0.03 -0.04 2.34 2.72 3k5wA1 ILE 208 H 0.08 0.17 0.17 -0.55 8.25 8.12 3k5wA1 ILE 208 HA 0.01 0.20 0.73 -0.75 4.18 4.37 3k5wA1 ILE 208 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 3k5wA1 ILE 208 HG12 -0.30 -0.08 0.02 -0.04 1.49 1.10 3k5wA1 ILE 208 HG13 0.07 0.20 -0.17 -0.04 1.21 1.27 3k5wA1 ILE 208 HG23 -0.14 0.02 -0.19 -0.04 0.93 0.58 3k5wA1 ILE 208 HD13 -0.14 -0.04 -0.06 -0.04 0.88 0.60 3k5wA1 PRO 209 HA 0.10 0.03 0.41 -0.51 4.44 4.47 3k5wA1 PRO 209 HB2 0.05 -0.02 0.03 -0.04 2.28 2.29 3k5wA1 PRO 209 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 3k5wA1 PRO 209 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 3k5wA1 PRO 209 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 3k5wA1 PRO 209 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 3k5wA1 PRO 209 HD3 0.03 0.19 0.19 -0.04 3.65 4.03 3k5wA1 THR 210 H 0.08 0.28 0.28 -0.55 8.28 8.37 3k5wA1 THR 210 HA -0.03 0.09 0.58 -0.75 4.39 4.27 3k5wA1 THR 210 HB -0.10 0.17 -0.07 -0.04 4.32 4.28 3k5wA1 THR 210 HG23 -0.57 -0.04 -0.02 -0.04 1.22 0.55 3k5wA1 ASP 211 H -0.27 0.15 0.17 -0.55 8.40 7.91 3k5wA1 ASP 211 HA -0.06 0.20 0.82 -0.75 4.63 4.83 3k5wA1 ASP 211 HB2 -0.10 0.01 0.05 -0.04 2.71 2.63 3k5wA1 ASP 211 HB3 -0.06 0.06 -0.01 -0.04 2.70 2.64 3k5wA1 THR 212 H -0.91 0.21 0.12 -0.55 8.28 7.15 3k5wA1 THR 212 HA -0.41 0.34 1.01 -0.75 4.39 4.58 3k5wA1 THR 212 HB -0.40 0.04 0.07 -0.04 4.32 3.99 3k5wA1 THR 212 HG23 -0.18 -0.00 -0.14 -0.04 1.22 0.86 3k5wA1 PHE 213 H -0.17 0.72 0.41 -0.55 8.34 8.76 3k5wA1 PHE 213 HA -0.07 0.28 0.97 -0.75 4.62 5.05 3k5wA1 PHE 213 HB2 0.19 -0.04 -0.02 -0.04 3.15 3.23 3k5wA1 PHE 213 HB3 0.10 0.04 -0.13 -0.04 3.06 3.03 3k5wA1 PHE 213 HD2 -0.33 0.06 -0.31 -0.04 7.28 6.66 3k5wA1 PHE 213 HE2 -0.10 -0.01 -0.15 -0.04 7.38 7.08 3k5wA1 PHE 213 HZ -0.03 0.11 -0.09 -0.04 7.32 7.26 3k5wA1 LEU 214 H 0.12 0.73 0.24 -0.55 8.37 8.91 3k5wA1 LEU 214 HA 0.08 0.15 0.88 -0.75 4.35 4.71 3k5wA1 LEU 214 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 3k5wA1 LEU 214 HB3 0.05 -0.04 0.16 -0.04 1.64 1.77 3k5wA1 LEU 214 HG 0.05 0.14 -0.13 -0.04 1.64 1.66 3k5wA1 LEU 214 HD13 0.03 0.03 -0.00 -0.04 0.93 0.95 3k5wA1 LEU 214 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3k5wA1 LEU 215 H 0.11 0.55 0.25 -0.55 8.37 8.74 3k5wA1 LEU 215 HA 0.10 0.05 0.49 -0.75 4.35 4.23 3k5wA1 LEU 215 HB2 0.07 -0.06 0.03 -0.04 1.64 1.65 3k5wA1 LEU 215 HB3 0.05 0.05 0.02 -0.04 1.64 1.71 3k5wA1 LEU 215 HG 0.18 -0.00 -0.12 -0.04 1.64 1.65 3k5wA1 LEU 215 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.73 3k5wA1 LEU 215 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 3k5wA1 GLU 216 H 0.04 0.19 0.21 -0.55 8.60 8.49 3k5wA1 GLU 216 HA 0.04 0.24 0.91 -0.75 4.29 4.72 3k5wA1 GLU 216 HB2 0.03 -0.13 -0.00 -0.04 2.09 1.95 3k5wA1 GLU 216 HB3 0.04 -0.03 0.15 -0.04 1.99 2.10 3k5wA1 GLU 216 HG2 0.05 0.05 -0.20 -0.04 2.34 2.20 3k5wA1 GLU 216 HG3 0.05 0.14 -0.07 -0.04 2.34 2.42 3k5wA1 LYS 217 H 0.03 0.20 0.15 -0.55 8.42 8.25 3k5wA1 LYS 217 HA 0.03 0.11 0.39 -0.75 4.32 4.09 3k5wA1 LYS 217 HB2 0.02 0.03 0.14 -0.04 1.87 2.03 3k5wA1 LYS 217 HB3 0.02 -0.03 0.13 -0.04 1.79 1.87 3k5wA1 LYS 217 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 3k5wA1 LYS 217 HG3 0.02 0.04 0.06 -0.04 1.46 1.53 3k5wA1 LYS 217 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 3k5wA1 LYS 217 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3k5wA1 LYS 217 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 3k5wA1 LYS 217 HE3 0.02 0.05 -0.01 -0.04 2.99 3.00 3k5wA1 SER 218 H 0.03 0.03 -0.23 -0.55 8.46 7.73 3k5wA1 SER 218 HA 0.02 0.14 0.38 -0.75 4.49 4.27 3k5wA1 SER 218 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 3k5wA1 SER 218 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 3k5wA1 ASP 219 H 0.02 0.27 -0.38 -0.55 8.40 7.76 3k5wA1 ASP 219 HA -0.01 0.08 0.41 -0.75 4.63 4.36 3k5wA1 ASP 219 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 3k5wA1 ASP 219 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 3k5wA1 LEU 220 H 0.02 0.33 -0.40 -0.55 8.37 7.78 3k5wA1 LEU 220 HA 0.04 -0.06 0.37 -0.75 4.35 3.94 3k5wA1 LEU 220 HB2 0.04 -0.06 0.04 -0.04 1.64 1.63 3k5wA1 LEU 220 HB3 0.03 0.18 0.13 -0.04 1.64 1.94 3k5wA1 LEU 220 HG 0.06 -0.11 -0.36 -0.04 1.64 1.19 3k5wA1 LEU 220 HD13 0.10 -0.06 -0.08 -0.04 0.93 0.85 3k5wA1 LEU 220 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 3k5wA1 LYS 221 H 0.08 0.09 0.07 -0.55 8.42 8.09 3k5wA1 LYS 221 HA 0.03 0.19 0.92 -0.75 4.32 4.71 3k5wA1 LYS 221 HB2 0.06 -0.07 0.16 -0.04 1.87 1.98 3k5wA1 LYS 221 HB3 0.02 0.04 0.11 -0.04 1.79 1.92 3k5wA1 LYS 221 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.40 3k5wA1 LYS 221 HG3 -0.01 0.14 -0.22 -0.04 1.46 1.33 3k5wA1 LYS 221 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.55 3k5wA1 LYS 221 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.52 3k5wA1 LYS 221 HE2 -0.07 0.06 -0.00 -0.04 2.99 2.94 3k5wA1 LYS 221 HE3 -0.10 -0.02 0.02 -0.04 2.99 2.85 3k5wA1 LEU 222 H 0.04 0.15 -0.10 -0.55 8.37 7.91 3k5wA1 LEU 222 HA 0.01 0.06 0.31 -0.75 4.35 3.98 3k5wA1 LEU 222 HB2 0.00 -0.06 0.01 -0.04 1.64 1.55 3k5wA1 LEU 222 HB3 -0.02 0.09 -0.01 -0.04 1.64 1.65 3k5wA1 LEU 222 HG 0.06 -0.05 -0.04 -0.04 1.64 1.56 3k5wA1 LEU 222 HD13 0.04 0.04 -0.08 -0.04 0.93 0.88 3k5wA1 LEU 222 HD23 0.17 0.01 -0.03 -0.04 0.89 0.99 3k5wA1 PRO 223 HA 0.03 0.13 0.49 -0.51 4.44 4.58 3k5wA1 PRO 223 HB2 -0.28 0.04 0.20 -0.04 2.28 2.21 3k5wA1 PRO 223 HB3 -0.42 -0.03 0.09 -0.04 2.02 1.63 3k5wA1 PRO 223 HG2 -0.54 0.00 -0.01 -0.04 2.03 1.44 3k5wA1 PRO 223 HG3 -1.47 0.18 0.13 -0.04 2.03 0.83 3k5wA1 PRO 223 HD2 -0.45 0.05 0.14 -0.04 3.68 3.38 3k5wA1 PRO 223 HD3 -0.69 0.07 0.12 -0.04 3.65 3.12 3k5wA1 LEU 224 H -0.04 0.39 -0.58 -0.55 8.37 7.60 3k5wA1 LEU 224 HA -0.08 0.03 0.41 -0.75 4.35 3.95 3k5wA1 LEU 224 HB2 -0.02 0.00 0.02 -0.04 1.64 1.61 3k5wA1 LEU 224 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.52 3k5wA1 LEU 224 HG -0.03 -0.05 -0.14 -0.04 1.64 1.39 3k5wA1 LEU 224 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 3k5wA1 LEU 224 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 3k5wA1 ARG 225 H -0.10 0.10 0.18 -0.55 8.46 8.09 3k5wA1 ARG 225 HA 0.02 0.06 0.49 -0.75 4.34 4.16 3k5wA1 ARG 225 HB2 -0.07 -0.02 0.06 -0.04 1.90 1.82 3k5wA1 ARG 225 HB3 -0.04 -0.05 0.08 -0.04 1.80 1.75 3k5wA1 ARG 225 HG2 -0.23 0.06 0.19 -0.04 1.67 1.65 3k5wA1 ARG 225 HG3 -0.23 -0.05 0.08 -0.04 1.67 1.43 3k5wA1 ARG 225 HD2 -1.54 -0.07 -0.00 -0.04 3.22 1.57 3k5wA1 ARG 225 HD3 -0.75 0.18 0.04 -0.04 3.22 2.64 3k5wA1 ASP 226 H 0.05 0.06 0.19 -0.55 8.40 8.15 3k5wA1 ASP 226 HA 0.00 0.26 1.02 -0.75 4.63 5.16 3k5wA1 ASP 226 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.72 3k5wA1 ASP 226 HB3 -0.00 0.10 -0.15 -0.04 2.70 2.61 3k5wA1 LYS 227 H 0.05 0.07 0.13 -0.55 8.42 8.12 3k5wA1 LYS 227 HA -0.00 0.18 0.82 -0.75 4.32 4.57 3k5wA1 LYS 227 HB2 0.00 0.04 0.00 -0.04 1.87 1.87 3k5wA1 LYS 227 HB3 -0.03 -0.16 0.07 -0.04 1.79 1.63 3k5wA1 LYS 227 HG2 0.00 0.00 -0.06 -0.04 1.46 1.36 3k5wA1 LYS 227 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.42 3k5wA1 LYS 227 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.61 3k5wA1 LYS 227 HD3 -0.01 0.14 -0.03 -0.04 1.68 1.75 3k5wA1 LYS 227 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 3k5wA1 LYS 227 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3k5wA1 LYS 228 H -0.02 0.03 0.18 -0.55 8.42 8.05 3k5wA1 LYS 228 HA -0.00 0.32 0.98 -0.75 4.32 4.86 3k5wA1 LYS 228 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.82 3k5wA1 LYS 228 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 3k5wA1 LYS 228 HG2 -0.00 0.12 -0.21 -0.04 1.46 1.33 3k5wA1 LYS 228 HG3 -0.00 -0.04 -0.39 -0.04 1.46 0.99 3k5wA1 LYS 228 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 3k5wA1 LYS 228 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.59 3k5wA1 LYS 228 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.91 3k5wA1 LYS 228 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 3k5wA1 ASN 229 H -0.05 -0.03 0.10 -0.55 8.53 8.01 3k5wA1 ASN 229 HA -0.06 0.17 0.57 -0.75 4.76 4.69 3k5wA1 ASN 229 HB2 -0.02 -0.03 0.11 -0.04 2.88 2.90 3k5wA1 ASN 229 HB3 -0.05 0.00 0.10 -0.04 2.79 2.80 3k5wA1 ASN 229 HD21 0.07 -0.00 0.04 -0.04 7.03 7.10 3k5wA1 ASN 229 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 3k5wA1 ALA 230 H -0.11 0.07 -1.12 -0.55 8.40 6.69 3k5wA1 ALA 230 HA -0.43 0.07 0.56 -0.75 4.34 3.78 3k5wA1 ALA 230 HB3 0.00 0.03 -0.12 -0.04 1.41 1.28 3k5wA1 HIS 231 H -0.30 0.16 0.19 -0.55 8.41 7.91 3k5wA1 HIS 231 HA 0.03 0.21 0.81 -0.75 4.63 4.93 3k5wA1 HIS 231 HB2 -0.03 -0.12 0.02 -0.04 3.26 3.10 3k5wA1 HIS 231 HB3 -0.00 0.01 0.09 -0.04 3.20 3.26 3k5wA1 HIS 231 HD2 -0.05 -0.04 0.05 -0.04 6.97 6.89 3k5wA1 HIS 231 HE1 -0.01 -0.05 -0.06 -0.04 7.75 7.59 3k5wA1 LYS 232 H 0.12 0.17 0.13 -0.55 8.42 8.29 3k5wA1 LYS 232 HA 0.17 0.16 0.36 -0.75 4.32 4.26 3k5wA1 LYS 232 HB2 0.06 0.04 0.16 -0.04 1.87 2.09 3k5wA1 LYS 232 HB3 0.05 -0.12 0.13 -0.04 1.79 1.81 3k5wA1 LYS 232 HG2 0.03 -0.04 -0.32 -0.04 1.46 1.10 3k5wA1 LYS 232 HG3 0.06 0.21 0.06 -0.04 1.46 1.75 3k5wA1 LYS 232 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 3k5wA1 LYS 232 HD3 0.02 0.01 0.04 -0.04 1.68 1.70 3k5wA1 LYS 232 HE2 0.02 -0.09 0.02 -0.04 2.99 2.90 3k5wA1 LYS 232 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3k5wA1 GLY 233 H 0.06 0.01 -0.27 -0.55 8.43 7.68 3k5wA1 GLY 233 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 3k5wA1 GLY 233 HA3 0.02 -0.01 0.24 -0.51 4.01 3.75 3k5wA1 ASP 234 H -0.06 0.36 -0.19 -0.55 8.40 7.97 3k5wA1 ASP 234 HA -0.14 0.03 0.42 -0.75 4.63 4.19 3k5wA1 ASP 234 HB2 -0.64 0.10 0.09 -0.04 2.71 2.22 3k5wA1 ASP 234 HB3 -0.44 0.02 0.11 -0.04 2.70 2.35 3k5wA1 TYR 235 H -0.06 0.44 -0.36 -0.55 8.29 7.76 3k5wA1 TYR 235 HA 0.01 0.22 0.92 -0.75 4.56 4.95 3k5wA1 TYR 235 HB2 0.00 0.02 0.16 -0.04 3.06 3.20 3k5wA1 TYR 235 HB3 -0.01 0.27 0.28 -0.04 2.98 3.49 3k5wA1 TYR 235 HD2 -0.01 0.05 -0.05 -0.04 7.15 7.09 3k5wA1 TYR 235 HE2 -0.03 -0.05 -0.12 -0.04 6.85 6.60 3k5wA1 GLY 236 H 0.02 0.30 -0.27 -0.55 8.43 7.93 3k5wA1 GLY 236 HA2 0.06 -0.03 0.42 -0.51 4.01 3.95 3k5wA1 GLY 236 HA3 0.07 0.50 0.49 -0.51 4.01 4.55 3k5wA1 HIS 237 H 0.11 0.17 0.21 -0.55 8.41 8.35 3k5wA1 HIS 237 HA 0.01 0.24 0.97 -0.75 4.63 5.10 3k5wA1 HIS 237 HB2 -0.01 0.02 -0.02 -0.04 3.26 3.21 3k5wA1 HIS 237 HB3 -0.02 -0.09 0.22 -0.04 3.20 3.27 3k5wA1 HIS 237 HD2 -0.01 0.21 -0.22 -0.04 6.97 6.90 3k5wA1 HIS 237 HE1 -0.17 -0.07 -0.08 -0.04 7.75 7.38 3k5wA1 ALA 238 H 0.20 0.66 0.31 -0.55 8.40 9.03 3k5wA1 ALA 238 HA -0.00 0.28 0.95 -0.75 4.34 4.81 3k5wA1 ALA 238 HB3 0.05 0.00 -0.02 -0.04 1.41 1.41 3k5wA1 HIS 239 H 0.01 0.58 0.40 -0.55 8.41 8.85 3k5wA1 HIS 239 HA -0.10 0.25 1.03 -0.75 4.63 5.05 3k5wA1 HIS 239 HB2 -0.52 0.03 -0.08 -0.04 3.26 2.64 3k5wA1 HIS 239 HB3 -0.38 -0.01 0.15 -0.04 3.20 2.92 3k5wA1 HIS 239 HD2 -1.03 -0.05 -0.18 -0.04 6.97 5.67 3k5wA1 HIS 239 HE1 -0.27 0.08 -0.31 -0.04 7.75 7.21 3k5wA1 VAL 240 H -0.28 0.75 0.36 -0.55 8.24 8.52 3k5wA1 VAL 240 HA -0.08 0.12 1.06 -0.75 4.13 4.47 3k5wA1 VAL 240 HB -0.07 0.01 0.09 -0.04 2.12 2.11 3k5wA1 VAL 240 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 3k5wA1 VAL 240 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 3k5wA1 LEU 241 H -0.04 0.49 0.25 -0.55 8.37 8.52 3k5wA1 LEU 241 HA -0.15 0.21 0.86 -0.75 4.35 4.51 3k5wA1 LEU 241 HB2 0.06 0.02 0.28 -0.04 1.64 1.96 3k5wA1 LEU 241 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 3k5wA1 LEU 241 HG -0.07 -0.04 -0.07 -0.04 1.64 1.42 3k5wA1 LEU 241 HD13 -0.34 0.00 -0.30 -0.04 0.93 0.25 3k5wA1 LEU 241 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.81 3k5wA1 LEU 242 H 0.00 0.70 0.27 -0.55 8.37 8.80 3k5wA1 LEU 242 HA 0.03 -0.03 0.59 -0.75 4.35 4.19 3k5wA1 LEU 242 HB2 0.07 0.07 0.08 -0.04 1.64 1.83 3k5wA1 LEU 242 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 3k5wA1 LEU 242 HG 0.04 0.02 -0.03 -0.04 1.64 1.63 3k5wA1 LEU 242 HD13 0.01 0.02 -0.29 -0.04 0.93 0.63 3k5wA1 LEU 242 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 3k5wA1 GLY 243 H 0.05 0.08 -0.01 -0.55 8.43 8.00 3k5wA1 GLY 243 HA2 0.04 0.04 0.62 -0.51 4.01 4.20 3k5wA1 GLY 243 HA3 0.05 0.10 0.10 -0.51 4.01 3.75 3k5wA1 LYS 244 H -0.01 0.06 0.25 -0.55 8.42 8.17 3k5wA1 LYS 244 HA -0.07 0.34 0.35 -0.75 4.32 4.19 3k5wA1 LYS 244 HB2 -0.09 -0.04 0.20 -0.04 1.87 1.91 3k5wA1 LYS 244 HB3 -0.22 0.01 0.11 -0.04 1.79 1.65 3k5wA1 LYS 244 HG2 -0.38 -0.04 -0.13 -0.04 1.46 0.87 3k5wA1 LYS 244 HG3 -0.14 0.08 0.13 -0.04 1.46 1.49 3k5wA1 LYS 244 HD2 -0.11 0.00 0.03 -0.04 1.69 1.58 3k5wA1 LYS 244 HD3 -0.33 -0.01 -0.03 -0.04 1.68 1.27 3k5wA1 LYS 244 HE2 -0.18 -0.03 -0.01 -0.04 2.99 2.74 3k5wA1 LYS 244 HE3 -0.08 0.02 0.03 -0.04 2.99 2.92 3k5wA1 HIS 245 H 0.01 0.55 -0.13 -0.55 8.41 8.30 3k5wA1 HIS 245 HA 0.02 0.17 0.77 -0.75 4.63 4.84 3k5wA1 HIS 245 HB2 0.03 -0.02 0.27 -0.04 3.26 3.50 3k5wA1 HIS 245 HB3 0.02 -0.08 0.20 -0.04 3.20 3.30 3k5wA1 HIS 245 HD2 0.04 0.02 -0.04 -0.04 6.97 6.93 3k5wA1 HIS 245 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 3k5wA1 SER 246 H 0.04 0.44 -0.22 -0.55 8.46 8.16 3k5wA1 SER 246 HA 0.05 -0.03 0.21 -0.75 4.49 3.97 3k5wA1 SER 246 HB2 0.03 -0.01 -0.04 -0.04 3.95 3.89 3k5wA1 SER 246 HB3 0.03 0.08 0.01 -0.04 3.93 4.00 3k5wA1 GLY 247 H 0.07 0.11 -0.43 -0.55 8.43 7.63 3k5wA1 GLY 247 HA2 0.03 0.07 0.34 -0.51 4.01 3.95 3k5wA1 GLY 247 HA3 0.04 0.07 0.27 -0.51 4.01 3.88 3k5wA1 ALA 248 H 0.07 0.34 -0.04 -0.55 8.40 8.23 3k5wA1 ALA 248 HA 0.03 0.00 0.39 -0.75 4.34 4.01 3k5wA1 ALA 248 HB3 0.06 -0.00 0.17 -0.04 1.41 1.59 3k5wA1 GLY 249 H 0.05 0.14 -0.08 -0.55 8.43 8.00 3k5wA1 GLY 249 HA2 0.02 0.05 0.28 -0.51 4.01 3.86 3k5wA1 GLY 249 HA3 0.03 0.04 0.20 -0.51 4.01 3.76 3k5wA1 LEU 250 H 0.03 0.50 -0.30 -0.55 8.37 8.05 3k5wA1 LEU 250 HA 0.02 0.02 0.38 -0.75 4.35 4.02 3k5wA1 LEU 250 HB2 0.03 0.22 0.16 -0.04 1.64 2.01 3k5wA1 LEU 250 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 3k5wA1 LEU 250 HG 0.02 0.00 -0.00 -0.04 1.64 1.62 3k5wA1 LEU 250 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 3k5wA1 LEU 250 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3k5wA1 LEU 251 H 0.02 0.78 0.03 -0.55 8.37 8.66 3k5wA1 LEU 251 HA 0.02 -0.02 0.35 -0.75 4.35 3.94 3k5wA1 LEU 251 HB2 0.02 0.18 0.20 -0.04 1.64 2.00 3k5wA1 LEU 251 HB3 0.02 -0.03 -0.12 -0.04 1.64 1.47 3k5wA1 LEU 251 HG 0.02 -0.03 -0.05 -0.04 1.64 1.53 3k5wA1 LEU 251 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3k5wA1 LEU 251 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3k5wA1 SER 252 H 0.02 0.43 -0.35 -0.55 8.46 8.00 3k5wA1 SER 252 HA 0.00 0.11 0.36 -0.75 4.49 4.21 3k5wA1 SER 252 HB2 0.01 0.23 0.12 -0.04 3.95 4.27 3k5wA1 SER 252 HB3 0.00 -0.05 -0.09 -0.04 3.93 3.76 3k5wA1 ALA 253 H 0.01 0.46 -0.08 -0.55 8.40 8.24 3k5wA1 ALA 253 HA 0.02 0.05 0.37 -0.75 4.34 4.02 3k5wA1 ALA 253 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 3k5wA1 LEU 254 H 0.02 0.55 -0.09 -0.55 8.37 8.31 3k5wA1 LEU 254 HA 0.02 0.02 0.33 -0.75 4.35 3.97 3k5wA1 LEU 254 HB2 0.02 0.09 0.10 -0.04 1.64 1.81 3k5wA1 LEU 254 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3k5wA1 LEU 254 HG 0.02 -0.01 -0.00 -0.04 1.64 1.61 3k5wA1 LEU 254 HD13 0.02 0.04 -0.03 -0.04 0.93 0.91 3k5wA1 LEU 254 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.79 3k5wA1 SER 255 H 0.01 0.37 -0.46 -0.55 8.46 7.84 3k5wA1 SER 255 HA 0.00 0.03 0.44 -0.75 4.49 4.21 3k5wA1 SER 255 HB2 -0.01 0.09 0.21 -0.04 3.95 4.20 3k5wA1 SER 255 HB3 -0.05 0.03 -0.02 -0.04 3.93 3.85 3k5wA1 ALA 256 H 0.02 0.49 -0.05 -0.55 8.40 8.32 3k5wA1 ALA 256 HA 0.08 0.11 0.33 -0.75 4.34 4.11 3k5wA1 ALA 256 HB3 0.04 -0.01 0.06 -0.04 1.41 1.46 3k5wA1 LEU 257 H 0.04 0.51 -0.20 -0.55 8.37 8.17 3k5wA1 LEU 257 HA 0.04 0.11 0.37 -0.75 4.35 4.12 3k5wA1 LEU 257 HB2 0.03 -0.03 0.01 -0.04 1.64 1.62 3k5wA1 LEU 257 HB3 0.03 0.02 0.04 -0.04 1.64 1.70 3k5wA1 LEU 257 HG 0.02 0.01 -0.15 -0.04 1.64 1.48 3k5wA1 LEU 257 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 3k5wA1 LEU 257 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 3k5wA1 SER 258 H 0.05 0.40 -0.24 -0.55 8.46 8.13 3k5wA1 SER 258 HA 0.04 0.02 0.40 -0.75 4.49 4.20 3k5wA1 SER 258 HB2 0.04 0.08 0.10 -0.04 3.95 4.13 3k5wA1 SER 258 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 3k5wA1 PHE 259 H 0.17 0.24 -0.61 -0.55 8.34 7.59 3k5wA1 PHE 259 HA -0.03 0.18 0.73 -0.75 4.62 4.74 3k5wA1 PHE 259 HB2 -0.02 0.09 0.01 -0.04 3.15 3.18 3k5wA1 PHE 259 HB3 -0.05 -0.02 0.03 -0.04 3.06 2.99 3k5wA1 PHE 259 HD2 -0.06 0.08 0.01 -0.04 7.28 7.27 3k5wA1 PHE 259 HE2 -0.07 -0.00 -0.05 -0.04 7.38 7.22 3k5wA1 PHE 259 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.16 3k5wA1 GLY 260 H 0.02 0.31 -0.34 -0.55 8.43 7.87 3k5wA1 GLY 260 HA2 -0.12 -0.04 0.22 -0.51 4.01 3.56 3k5wA1 GLY 260 HA3 -0.17 0.23 0.90 -0.51 4.01 4.45 3k5wA1 SER 261 H 0.03 0.27 0.04 -0.55 8.46 8.26 3k5wA1 SER 261 HA 0.07 0.33 0.52 -0.75 4.49 4.66 3k5wA1 SER 261 HB2 0.05 -0.09 -0.18 -0.04 3.95 3.70 3k5wA1 SER 261 HB3 0.07 -0.03 -0.11 -0.04 3.93 3.83 3k5wA1 GLY 262 H 0.13 0.52 -0.01 -0.55 8.43 8.52 3k5wA1 GLY 262 HA2 0.10 -0.04 0.40 -0.51 4.01 3.97 3k5wA1 GLY 262 HA3 0.11 0.13 0.31 -0.51 4.01 4.05 3k5wA1 VAL 263 H 0.06 0.40 -0.00 -0.55 8.24 8.15 3k5wA1 VAL 263 HA -0.00 0.16 0.72 -0.75 4.13 4.25 3k5wA1 VAL 263 HB -0.17 -0.05 0.01 -0.04 2.12 1.87 3k5wA1 VAL 263 HG13 -0.16 -0.02 -0.11 -0.04 0.97 0.64 3k5wA1 VAL 263 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 3k5wA1 VAL 264 H 0.02 0.26 0.12 -0.55 8.24 8.09 3k5wA1 VAL 264 HA 0.12 0.31 1.03 -0.75 4.13 4.85 3k5wA1 VAL 264 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 3k5wA1 VAL 264 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 3k5wA1 VAL 264 HG23 0.05 0.01 -0.36 -0.04 0.95 0.61 3k5wA1 SER 265 H 0.17 0.70 0.38 -0.55 8.46 9.17 3k5wA1 SER 265 HA 0.07 0.24 1.14 -0.75 4.49 5.19 3k5wA1 SER 265 HB2 0.11 0.02 -0.02 -0.04 3.95 4.02 3k5wA1 SER 265 HB3 0.10 -0.05 -0.08 -0.04 3.93 3.86 3k5wA1 VAL 266 H 0.05 0.63 0.45 -0.55 8.24 8.83 3k5wA1 VAL 266 HA -0.19 0.28 1.09 -0.75 4.13 4.56 3k5wA1 VAL 266 HB 0.05 -0.15 0.07 -0.04 2.12 2.05 3k5wA1 VAL 266 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 3k5wA1 VAL 266 HG23 0.31 0.03 -0.17 -0.04 0.95 1.08 3k5wA1 GLN 267 H -0.07 0.19 0.21 -0.55 8.47 8.25 3k5wA1 GLN 267 HA -0.26 0.21 0.67 -0.75 4.36 4.23 3k5wA1 GLN 267 HB2 -0.03 0.12 -0.27 -0.04 2.15 1.93 3k5wA1 GLN 267 HB3 -0.17 -0.08 -0.07 -0.04 2.02 1.67 3k5wA1 GLN 267 HG2 0.04 0.03 -0.46 -0.04 2.40 1.97 3k5wA1 GLN 267 HG3 -0.07 0.16 -0.26 -0.04 2.39 2.17 3k5wA1 GLN 267 HE21 0.26 -0.13 -0.11 -0.04 6.97 6.96 3k5wA1 GLN 267 HE22 0.15 0.15 -0.14 -0.04 7.69 7.80 3k5wA1 ALA 268 H 0.41 0.28 0.17 -0.55 8.40 8.71 3k5wA1 ALA 268 HA 0.13 -0.08 0.66 -0.75 4.34 4.29 3k5wA1 ALA 268 HB3 0.21 0.08 0.20 -0.04 1.41 1.86 3k5wA1 LEU 269 H 0.08 0.38 0.30 -0.55 8.37 8.58 3k5wA1 LEU 269 HA 0.10 0.22 0.91 -0.75 4.35 4.82 3k5wA1 LEU 269 HB2 0.08 0.24 0.18 -0.04 1.64 2.10 3k5wA1 LEU 269 HB3 0.07 -0.10 0.16 -0.04 1.64 1.73 3k5wA1 LEU 269 HG 0.15 -0.04 0.02 -0.04 1.64 1.73 3k5wA1 LEU 269 HD13 0.18 0.06 -0.18 -0.04 0.93 0.94 3k5wA1 LEU 269 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.97 3k5wA1 GLU 270 H 0.04 0.17 0.16 -0.55 8.60 8.43 3k5wA1 GLU 270 HA 0.02 0.23 0.64 -0.75 4.29 4.42 3k5wA1 GLU 270 HB2 -0.00 -0.17 0.07 -0.04 2.09 1.95 3k5wA1 GLU 270 HB3 -0.01 0.06 0.21 -0.04 1.99 2.21 3k5wA1 GLU 270 HG2 0.00 0.12 0.01 -0.04 2.34 2.43 3k5wA1 GLU 270 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 3k5wA1 CYS 271 H 0.04 0.19 -0.51 -0.55 8.50 7.68 3k5wA1 CYS 271 HA -0.00 0.22 0.88 -0.75 4.58 4.92 3k5wA1 CYS 271 HB2 0.01 -0.09 0.03 -0.04 2.97 2.88 3k5wA1 CYS 271 HB3 0.01 0.27 -0.16 -0.04 2.97 3.05 3k5wA1 GLU 272 H -0.00 0.16 0.08 -0.55 8.60 8.29 3k5wA1 GLU 272 HA 0.00 0.26 0.63 -0.75 4.29 4.42 3k5wA1 GLU 272 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 3k5wA1 GLU 272 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 3k5wA1 GLU 272 HG2 -0.02 -0.03 0.11 -0.04 2.34 2.36 3k5wA1 GLU 272 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 3k5wA1 ILE 273 H -0.00 0.26 -0.41 -0.55 8.25 7.54 3k5wA1 ILE 273 HA -0.11 0.08 0.84 -0.75 4.18 4.24 3k5wA1 ILE 273 HB -0.00 -0.07 -0.00 -0.04 1.89 1.77 3k5wA1 ILE 273 HG12 -0.02 0.00 -0.05 -0.04 1.49 1.38 3k5wA1 ILE 273 HG13 -0.08 -0.01 0.02 -0.04 1.21 1.10 3k5wA1 ILE 273 HG23 -0.11 0.04 -0.22 -0.04 0.93 0.60 3k5wA1 ILE 273 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 3k5wA1 THR 274 H -0.29 0.05 0.07 -0.55 8.28 7.56 3k5wA1 THR 274 HA -1.24 0.26 0.69 -0.75 4.39 3.35 3k5wA1 THR 274 HB -0.17 0.07 0.13 -0.04 4.32 4.31 3k5wA1 THR 274 HG23 -0.09 0.06 -0.28 -0.04 1.22 0.87 3k5wA1 SER 275 H -0.23 0.20 0.08 -0.55 8.46 7.97 3k5wA1 SER 275 HA -0.12 0.15 0.41 -0.75 4.49 4.18 3k5wA1 SER 275 HB2 0.04 -0.04 0.10 -0.04 3.95 4.01 3k5wA1 SER 275 HB3 -0.03 -0.03 0.02 -0.04 3.93 3.86 3k5wA1 ASN 276 H -0.23 -0.42 -1.04 -0.55 8.53 6.30 3k5wA1 ASN 276 HA -0.07 0.05 0.25 -0.75 4.76 4.24 3k5wA1 ASN 276 HB2 -0.08 0.08 0.07 -0.04 2.88 2.90 3k5wA1 ASN 276 HB3 -0.17 -0.36 0.08 -0.04 2.79 2.30 3k5wA1 ASN 276 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.98 3k5wA1 ASN 276 HD22 -0.05 0.10 -0.08 -0.04 7.74 7.67 3k5wA1 ASN 277 H -0.08 -0.07 -0.02 -0.55 8.53 7.81 3k5wA1 ASN 277 HA -0.03 0.16 0.55 -0.75 4.76 4.69 3k5wA1 ASN 277 HB2 -0.04 -0.05 0.13 -0.04 2.88 2.88 3k5wA1 ASN 277 HB3 -0.03 -0.37 0.20 -0.04 2.79 2.54 3k5wA1 ASN 277 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 3k5wA1 ASN 277 HD22 -0.01 -0.08 -0.06 -0.04 7.74 7.56 3k5wA1 LYS 278 H -0.04 -0.06 0.00 -0.55 8.42 7.77 3k5wA1 LYS 278 HA -0.01 -0.07 0.33 -0.75 4.32 3.81 3k5wA1 LYS 278 HB2 -0.08 -0.15 -0.19 -0.04 1.87 1.41 3k5wA1 LYS 278 HB3 -0.07 0.36 -0.56 -0.04 1.79 1.47 3k5wA1 LYS 278 HG2 0.02 0.27 -0.32 -0.04 1.46 1.39 3k5wA1 LYS 278 HG3 0.05 -0.16 -0.17 -0.04 1.46 1.14 3k5wA1 LYS 278 HD2 0.12 -0.02 -0.33 -0.04 1.69 1.42 3k5wA1 LYS 278 HD3 -0.01 -0.07 -0.22 -0.04 1.68 1.34 3k5wA1 LYS 278 HE2 0.02 -0.17 -0.02 -0.04 2.99 2.77 3k5wA1 LYS 278 HE3 -0.03 0.27 -0.11 -0.04 2.99 3.09 3k5wA1 PRO 279 HA 0.00 0.04 0.41 -0.51 4.44 4.38 3k5wA1 PRO 279 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 3k5wA1 PRO 279 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3k5wA1 PRO 279 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 3k5wA1 PRO 279 HG3 0.01 0.03 0.02 -0.04 2.03 2.04 3k5wA1 PRO 279 HD2 0.02 0.12 0.12 -0.04 3.68 3.90 3k5wA1 PRO 279 HD3 0.01 -0.00 0.13 -0.04 3.65 3.74 3k5wA1 LEU 280 H 0.01 0.08 0.17 -0.55 8.37 8.07 3k5wA1 LEU 280 HA 0.01 0.19 0.42 -0.75 4.35 4.22 3k5wA1 LEU 280 HB2 0.01 -0.08 0.11 -0.04 1.64 1.64 3k5wA1 LEU 280 HB3 0.01 0.04 0.04 -0.04 1.64 1.68 3k5wA1 LEU 280 HG 0.00 0.03 0.07 -0.04 1.64 1.70 3k5wA1 LEU 280 HD13 0.00 0.02 0.06 -0.04 0.93 0.96 3k5wA1 LEU 280 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 3k5wA1 GLU 281 H 0.01 -0.09 -0.37 -0.55 8.60 7.62 3k5wA1 GLU 281 HA 0.01 0.18 0.58 -0.75 4.29 4.31 3k5wA1 GLU 281 HB2 0.02 -0.07 -0.03 -0.04 2.09 1.97 3k5wA1 GLU 281 HB3 0.01 0.07 0.04 -0.04 1.99 2.08 3k5wA1 GLU 281 HG2 0.01 0.07 -0.04 -0.04 2.34 2.33 3k5wA1 GLU 281 HG3 0.01 -0.14 -0.07 -0.04 2.34 2.10 3k5wA1 LEU 282 H 0.03 0.26 -0.32 -0.55 8.37 7.79 3k5wA1 LEU 282 HA 0.03 0.24 0.78 -0.75 4.35 4.65 3k5wA1 LEU 282 HB2 0.04 0.00 -0.00 -0.04 1.64 1.64 3k5wA1 LEU 282 HB3 0.06 -0.00 -0.16 -0.04 1.64 1.50 3k5wA1 LEU 282 HG 0.04 0.06 -0.15 -0.04 1.64 1.55 3k5wA1 LEU 282 HD13 0.03 0.01 -0.32 -0.04 0.93 0.60 3k5wA1 LEU 282 HD23 0.03 -0.04 -0.06 -0.04 0.89 0.78 3k5wA1 VAL 283 H 0.05 0.58 0.40 -0.55 8.24 8.71 3k5wA1 VAL 283 HA 0.06 0.16 0.78 -0.75 4.13 4.38 3k5wA1 VAL 283 HB 0.02 -0.10 0.04 -0.04 2.12 2.05 3k5wA1 VAL 283 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.92 3k5wA1 VAL 283 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 3k5wA1 PHE 284 H 0.17 0.20 0.14 -0.55 8.34 8.29 3k5wA1 PHE 284 HA 0.02 0.09 0.97 -0.75 4.62 4.95 3k5wA1 PHE 284 HB2 0.01 0.08 -0.18 -0.04 3.15 3.02 3k5wA1 PHE 284 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 3k5wA1 PHE 284 HD2 0.01 -0.05 -0.25 -0.04 7.28 6.96 3k5wA1 PHE 284 HE2 0.02 -0.16 -0.06 -0.04 7.38 7.14 3k5wA1 PHE 284 HZ 0.02 0.04 0.14 -0.04 7.32 7.48 3k5wA1 CYS 285 H -0.83 0.51 0.29 -0.55 8.50 7.92 3k5wA1 CYS 285 HA -0.28 0.14 0.99 -0.75 4.58 4.68 3k5wA1 CYS 285 HB2 -0.10 0.15 0.10 -0.04 2.97 3.08 3k5wA1 CYS 285 HB3 -0.18 0.08 0.09 -0.04 2.97 2.92 3k5wA1 GLU 286 H -0.17 0.16 0.19 -0.55 8.60 8.22 3k5wA1 GLU 286 HA -0.13 0.15 0.79 -0.75 4.29 4.34 3k5wA1 GLU 286 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 3k5wA1 GLU 286 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3k5wA1 GLU 286 HG2 0.17 -0.02 -0.00 -0.04 2.34 2.45 3k5wA1 GLU 286 HG3 0.08 -0.01 0.03 -0.04 2.34 2.40 3k5wA1 ASN 287 H -0.10 0.12 0.03 -0.55 8.53 8.03 3k5wA1 ASN 287 HA 0.06 0.14 0.63 -0.75 4.76 4.84 3k5wA1 ASN 287 HB2 0.01 -0.00 -0.10 -0.04 2.88 2.74 3k5wA1 ASN 287 HB3 0.08 0.01 0.05 -0.04 2.79 2.89 3k5wA1 ASN 287 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 3k5wA1 ASN 287 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 3k5wA1 PHE 288 H 0.22 0.08 0.05 -0.55 8.34 8.14 3k5wA1 PHE 288 HA -0.48 0.12 0.33 -0.75 4.62 3.84 3k5wA1 PHE 288 HB2 -0.18 -0.08 0.04 -0.04 3.15 2.89 3k5wA1 PHE 288 HB3 -0.02 -0.02 -0.02 -0.04 3.06 2.95 3k5wA1 PHE 288 HD2 -0.92 -0.04 -0.27 -0.04 7.28 6.01 3k5wA1 PHE 288 HE2 -0.88 0.02 -0.12 -0.04 7.38 6.36 3k5wA1 PHE 288 HZ -0.78 0.07 -0.12 -0.04 7.32 6.44 3k5wA1 PRO 289 HA -0.11 0.03 0.55 -0.51 4.44 4.39 3k5wA1 PRO 289 HB2 -0.14 0.03 -0.11 -0.04 2.28 2.01 3k5wA1 PRO 289 HB3 -0.19 0.03 0.02 -0.04 2.02 1.84 3k5wA1 PRO 289 HG2 -0.78 0.05 -0.05 -0.04 2.03 1.20 3k5wA1 PRO 289 HG3 -0.67 0.06 -0.05 -0.04 2.03 1.33 3k5wA1 PRO 289 HD2 -2.07 0.05 0.10 -0.04 3.68 1.72 3k5wA1 PRO 289 HD3 -1.11 0.20 0.14 -0.04 3.65 2.84 3k5wA1 ASN 290 H -0.01 0.12 0.12 -0.55 8.53 8.22 3k5wA1 ASN 290 HA 0.10 0.11 0.37 -0.75 4.76 4.59 3k5wA1 ASN 290 HB2 0.03 -0.06 0.11 -0.04 2.88 2.91 3k5wA1 ASN 290 HB3 0.04 0.05 0.03 -0.04 2.79 2.86 3k5wA1 ASN 290 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 3k5wA1 ASN 290 HD22 0.04 -0.03 0.03 -0.04 7.74 7.75 3k5wA1 LEU 291 H -0.04 -0.03 -0.50 -0.55 8.37 7.26 3k5wA1 LEU 291 HA 0.01 0.32 1.00 -0.75 4.35 4.93 3k5wA1 LEU 291 HB2 0.01 -0.11 0.09 -0.04 1.64 1.60 3k5wA1 LEU 291 HB3 0.03 0.04 0.06 -0.04 1.64 1.73 3k5wA1 LEU 291 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 3k5wA1 LEU 291 HD13 0.02 0.06 0.04 -0.04 0.93 1.01 3k5wA1 LEU 291 HD23 0.01 -0.00 -0.41 -0.04 0.89 0.45 3k5wA1 LEU 292 H -0.04 0.37 -0.00 -0.55 8.37 8.15 3k5wA1 LEU 292 HA -0.20 0.12 0.85 -0.75 4.35 4.36 3k5wA1 LEU 292 HB2 -0.29 -0.02 0.11 -0.04 1.64 1.40 3k5wA1 LEU 292 HB3 -0.73 -0.04 -0.05 -0.04 1.64 0.78 3k5wA1 LEU 292 HG -0.45 0.19 -0.17 -0.04 1.64 1.17 3k5wA1 LEU 292 HD13 0.08 -0.02 -0.27 -0.04 0.93 0.67 3k5wA1 LEU 292 HD23 -0.37 -0.04 -0.22 -0.04 0.89 0.22 3k5wA1 SER 293 H -0.09 0.58 0.43 -0.55 8.46 8.83 3k5wA1 SER 293 HA 0.02 0.19 0.94 -0.75 4.49 4.88 3k5wA1 SER 293 HB2 0.03 -0.02 0.20 -0.04 3.95 4.12 3k5wA1 SER 293 HB3 0.03 0.16 0.23 -0.04 3.93 4.31 3k5wA1 ALA 294 H -0.05 0.20 0.30 -0.55 8.40 8.31 3k5wA1 ALA 294 HA 0.04 0.32 0.37 -0.75 4.34 4.31 3k5wA1 ALA 294 HB3 -0.02 0.05 -0.17 -0.04 1.41 1.23 3k5wA1 PHE 295 H -0.16 0.52 0.33 -0.55 8.34 8.47 3k5wA1 PHE 295 HA -0.04 0.19 0.97 -0.75 4.62 4.99 3k5wA1 PHE 295 HB2 0.02 -0.01 0.12 -0.04 3.15 3.24 3k5wA1 PHE 295 HB3 -0.02 0.01 -0.15 -0.04 3.06 2.86 3k5wA1 PHE 295 HD2 0.20 0.03 -0.32 -0.04 7.28 7.14 3k5wA1 PHE 295 HE2 0.30 0.08 -0.27 -0.04 7.38 7.44 3k5wA1 PHE 295 HZ 0.27 -0.04 -0.25 -0.04 7.32 7.26 3k5wA1 ALA 296 H 0.19 0.50 0.43 -0.55 8.40 8.97 3k5wA1 ALA 296 HA 0.02 0.29 1.08 -0.75 4.34 4.98 3k5wA1 ALA 296 HB3 0.02 -0.02 0.02 -0.04 1.41 1.39 3k5wA1 LEU 297 H 0.10 0.61 0.35 -0.55 8.37 8.89 3k5wA1 LEU 297 HA 0.13 0.05 0.76 -0.75 4.35 4.54 3k5wA1 LEU 297 HB2 0.45 0.12 -0.24 -0.04 1.64 1.92 3k5wA1 LEU 297 HB3 0.36 0.06 -0.02 -0.04 1.64 1.99 3k5wA1 LEU 297 HG 0.05 -0.05 -0.23 -0.04 1.64 1.38 3k5wA1 LEU 297 HD13 0.14 -0.05 0.03 -0.04 0.93 1.02 3k5wA1 LEU 297 HD23 0.28 0.02 -0.09 -0.04 0.89 1.06 3k5wA1 GLY 298 H 0.06 0.18 0.07 -0.55 8.43 8.19 3k5wA1 GLY 298 HA2 -0.01 0.03 0.19 -0.51 4.01 3.72 3k5wA1 GLY 298 HA3 -0.03 0.30 0.82 -0.51 4.01 4.59 3k5wA1 GLY 300 HA2 0.19 0.06 0.33 -0.51 4.01 4.08 3k5wA1 GLY 300 HA3 0.16 -0.01 0.32 -0.51 4.01 3.96 3k5wA1 LEU 301 H 0.10 0.55 -0.99 -0.55 8.37 7.48 3k5wA1 LEU 301 HA 0.06 -0.12 0.77 -0.75 4.35 4.31 3k5wA1 LEU 301 HB2 0.06 -0.14 -0.05 -0.04 1.64 1.47 3k5wA1 LEU 301 HB3 0.06 0.11 0.02 -0.04 1.64 1.79 3k5wA1 LEU 301 HG 0.03 -0.04 -0.29 -0.04 1.64 1.30 3k5wA1 LEU 301 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 3k5wA1 LEU 301 HD23 -0.00 0.00 -0.20 -0.04 0.89 0.65 3k5wA1 GLU 302 H 0.04 -0.00 0.22 -0.55 8.60 8.31 3k5wA1 GLU 302 HA 0.12 0.26 0.90 -0.75 4.29 4.82 3k5wA1 GLU 302 HB2 0.01 -0.08 0.08 -0.04 2.09 2.06 3k5wA1 GLU 302 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 3k5wA1 GLU 302 HG2 0.03 0.02 -0.01 -0.04 2.34 2.35 3k5wA1 GLU 302 HG3 0.07 0.06 0.14 -0.04 2.34 2.57 3k5wA1 ASN 303 H -0.01 0.01 0.10 -0.55 8.53 8.09 3k5wA1 ASN 303 HA -0.46 0.18 0.66 -0.75 4.76 4.39 3k5wA1 ASN 303 HB2 -0.07 -0.11 -0.05 -0.04 2.88 2.61 3k5wA1 ASN 303 HB3 -0.16 0.12 -0.11 -0.04 2.79 2.60 3k5wA1 ASN 303 HD21 0.00 0.03 -0.02 -0.04 7.03 6.99 3k5wA1 ASN 303 HD22 -0.03 -0.07 -0.09 -0.04 7.74 7.52 3k5wA1 ILE 304 H -0.61 0.15 0.05 -0.55 8.25 7.30 3k5wA1 ILE 304 HA -0.23 0.03 0.36 -0.75 4.18 3.58 3k5wA1 ILE 304 HB -0.30 -0.05 0.10 -0.04 1.89 1.60 3k5wA1 ILE 304 HG12 -0.37 -0.00 -0.04 -0.04 1.49 1.04 3k5wA1 ILE 304 HG13 -0.20 -0.01 0.01 -0.04 1.21 0.96 3k5wA1 ILE 304 HG23 -0.50 0.06 -0.14 -0.04 0.93 0.30 3k5wA1 ILE 304 HD13 -0.22 0.01 -0.07 -0.04 0.88 0.56 3k5wA1 PRO 305 HA -0.09 0.09 0.45 -0.51 4.44 4.37 3k5wA1 PRO 305 HB2 -0.33 -0.03 -0.11 -0.04 2.28 1.77 3k5wA1 PRO 305 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 3k5wA1 PRO 305 HG2 0.37 0.05 0.01 -0.04 2.03 2.42 3k5wA1 PRO 305 HG3 0.09 0.06 0.06 -0.04 2.03 2.20 3k5wA1 PRO 305 HD2 -0.09 0.09 0.12 -0.04 3.68 3.76 3k5wA1 PRO 305 HD3 -0.06 0.09 0.20 -0.04 3.65 3.84 3k5wA1 LYS 306 H -0.13 0.13 0.13 -0.55 8.42 8.00 3k5wA1 LYS 306 HA -0.14 0.13 0.40 -0.75 4.32 3.95 3k5wA1 LYS 306 HB2 -0.09 0.04 0.17 -0.04 1.87 1.95 3k5wA1 LYS 306 HB3 -0.14 -0.12 0.20 -0.04 1.79 1.68 3k5wA1 LYS 306 HG2 -0.13 0.02 -0.16 -0.04 1.46 1.14 3k5wA1 LYS 306 HG3 -0.09 0.03 0.03 -0.04 1.46 1.39 3k5wA1 LYS 306 HD2 -0.05 0.01 0.03 -0.04 1.69 1.63 3k5wA1 LYS 306 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 3k5wA1 LYS 306 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 3k5wA1 LYS 306 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.92 3k5wA1 ASP 307 H -0.38 0.11 -0.02 -0.55 8.40 7.55 3k5wA1 ASP 307 HA -0.40 0.12 0.30 -0.75 4.63 3.89 3k5wA1 ASP 307 HB2 -0.78 0.02 0.03 -0.04 2.71 1.94 3k5wA1 ASP 307 HB3 -0.62 0.01 0.15 -0.04 2.70 2.20 3k5wA1 PHE 308 H -0.42 0.49 -0.87 -0.55 8.34 6.98 3k5wA1 PHE 308 HA -0.78 0.01 0.23 -0.75 4.62 3.33 3k5wA1 PHE 308 HB2 -0.28 0.18 0.01 -0.04 3.15 3.03 3k5wA1 PHE 308 HB3 -0.22 -0.05 0.11 -0.04 3.06 2.86 3k5wA1 PHE 308 HD2 0.05 -0.02 -0.06 -0.04 7.28 7.20 3k5wA1 PHE 308 HE2 0.20 0.08 -0.13 -0.04 7.38 7.49 3k5wA1 PHE 308 HZ 0.09 0.03 -0.13 -0.04 7.32 7.27 3k5wA1 ASN 309 H -0.16 0.19 -0.06 -0.55 8.53 7.95 3k5wA1 ASN 309 HA -0.38 0.07 0.24 -0.75 4.76 3.94 3k5wA1 ASN 309 HB2 -0.15 0.02 -0.13 -0.04 2.88 2.59 3k5wA1 ASN 309 HB3 -0.14 0.07 0.04 -0.04 2.79 2.73 3k5wA1 ASN 309 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 3k5wA1 ASN 309 HD22 -0.07 0.05 0.02 -0.04 7.74 7.71 3k5wA1 ARG 310 H -0.40 0.26 -0.63 -0.55 8.46 7.14 3k5wA1 ARG 310 HA -0.11 0.08 0.49 -0.75 4.34 4.04 3k5wA1 ARG 310 HB2 -0.36 0.05 0.11 -0.04 1.90 1.67 3k5wA1 ARG 310 HB3 -0.09 -0.00 0.03 -0.04 1.80 1.69 3k5wA1 ARG 310 HG2 -0.22 -0.08 -0.06 -0.04 1.67 1.27 3k5wA1 ARG 310 HG3 -0.38 -0.06 0.08 -0.04 1.67 1.27 3k5wA1 ARG 310 HD2 -0.12 -0.05 -0.00 -0.04 3.22 3.01 3k5wA1 ARG 310 HD3 -0.08 0.04 -0.01 -0.04 3.22 3.14 3k5wA1 TRP 311 H -0.48 0.38 0.05 -0.55 7.97 7.37 3k5wA1 TRP 311 HA -0.43 0.02 0.32 -0.75 4.62 3.77 3k5wA1 TRP 311 HB2 -0.48 0.15 0.08 -0.04 3.23 2.93 3k5wA1 TRP 311 HB3 -1.14 -0.01 -0.03 -0.04 3.23 2.02 3k5wA1 TRP 311 HD1 -0.89 -0.01 -0.11 -0.04 7.22 6.17 3k5wA1 TRP 311 HE1 -0.44 -0.05 -0.06 -0.04 10.20 9.61 3k5wA1 TRP 311 HE3 -0.25 0.05 -0.11 -0.04 7.59 7.24 3k5wA1 TRP 311 HZ2 -0.04 -0.03 -0.07 -0.04 7.44 7.25 3k5wA1 TRP 311 HZ3 -0.02 -0.04 -0.09 -0.04 7.13 6.94 3k5wA1 TRP 311 HH2 -0.00 -0.03 -0.09 -0.04 7.19 7.03 3k5wA1 LEU 312 H -0.09 0.22 -0.44 -0.55 8.37 7.50 3k5wA1 LEU 312 HA 0.21 0.13 0.33 -0.75 4.35 4.26 3k5wA1 LEU 312 HB2 -0.18 0.04 -0.05 -0.04 1.64 1.42 3k5wA1 LEU 312 HB3 -0.07 0.03 0.01 -0.04 1.64 1.57 3k5wA1 LEU 312 HG -0.09 0.03 -0.10 -0.04 1.64 1.44 3k5wA1 LEU 312 HD13 -0.98 -0.07 -0.32 -0.04 0.93 -0.47 3k5wA1 LEU 312 HD23 -0.33 -0.02 -0.22 -0.04 0.89 0.28 3k5wA1 GLU 313 H 0.05 0.48 -0.53 -0.55 8.60 8.05 3k5wA1 GLU 313 HA 0.04 0.13 0.80 -0.75 4.29 4.50 3k5wA1 GLU 313 HB2 0.03 0.03 0.04 -0.04 2.09 2.14 3k5wA1 GLU 313 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 3k5wA1 GLU 313 HG2 -0.03 0.24 0.08 -0.04 2.34 2.59 3k5wA1 GLU 313 HG3 -0.02 -0.14 0.06 -0.04 2.34 2.20 3k5wA1 LEU 314 H 0.15 0.20 -0.08 -0.55 8.37 8.09 3k5wA1 LEU 314 HA 0.11 0.08 0.58 -0.75 4.35 4.36 3k5wA1 LEU 314 HB2 0.29 0.06 0.13 -0.04 1.64 2.07 3k5wA1 LEU 314 HB3 0.24 0.01 -0.05 -0.04 1.64 1.80 3k5wA1 LEU 314 HG 0.24 -0.06 -0.08 -0.04 1.64 1.70 3k5wA1 LEU 314 HD13 0.09 0.03 -0.00 -0.04 0.93 1.01 3k5wA1 LEU 314 HD23 0.11 -0.06 -0.21 -0.04 0.89 0.69 3k5wA1 ALA 315 H 0.24 0.33 -0.07 -0.55 8.40 8.35 3k5wA1 ALA 315 HA 0.09 0.08 0.29 -0.75 4.34 4.05 3k5wA1 ALA 315 HB3 0.14 0.08 -0.32 -0.04 1.41 1.26 3k5wA1 PRO 316 HA -0.01 0.15 0.58 -0.51 4.44 4.65 3k5wA1 PRO 316 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 3k5wA1 PRO 316 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 3k5wA1 PRO 316 HG2 0.02 0.11 0.16 -0.04 2.03 2.28 3k5wA1 PRO 316 HG3 0.02 -0.04 0.13 -0.04 2.03 2.10 3k5wA1 PRO 316 HD2 0.03 0.60 0.26 -0.04 3.68 4.53 3k5wA1 PRO 316 HD3 0.05 0.07 0.21 -0.04 3.65 3.93 3k5wA1 CYS 317 H -0.11 0.46 0.40 -0.55 8.50 8.70 3k5wA1 CYS 317 HA -0.37 0.15 0.80 -0.75 4.58 4.40 3k5wA1 CYS 317 HB2 -1.02 -0.08 0.00 -0.04 2.97 1.83 3k5wA1 CYS 317 HB3 -1.51 0.12 -0.26 -0.04 2.97 1.28 3k5wA1 VAL 318 H -0.22 0.50 0.35 -0.55 8.24 8.32 3k5wA1 VAL 318 HA -0.03 0.20 1.03 -0.75 4.13 4.57 3k5wA1 VAL 318 HB -0.04 0.06 -0.07 -0.04 2.12 2.03 3k5wA1 VAL 318 HG13 -0.04 0.01 0.13 -0.04 0.97 1.04 3k5wA1 VAL 318 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3k5wA1 LEU 319 H 0.03 0.59 0.27 -0.55 8.37 8.72 3k5wA1 LEU 319 HA 0.01 0.19 1.00 -0.75 4.35 4.79 3k5wA1 LEU 319 HB2 0.05 0.05 0.11 -0.04 1.64 1.80 3k5wA1 LEU 319 HB3 -0.16 -0.05 0.01 -0.04 1.64 1.39 3k5wA1 LEU 319 HG 0.19 0.00 -0.09 -0.04 1.64 1.71 3k5wA1 LEU 319 HD13 0.27 -0.00 -0.10 -0.04 0.93 1.06 3k5wA1 LEU 319 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.62 3k5wA1 ASP 320 H -0.06 0.76 0.49 -0.55 8.40 9.04 3k5wA1 ASP 320 HA 0.12 0.27 1.00 -0.75 4.63 5.26 3k5wA1 ASP 320 HB2 0.02 0.10 -0.16 -0.04 2.71 2.63 3k5wA1 ASP 320 HB3 0.02 -0.22 -0.07 -0.04 2.70 2.39 3k5wA1 ALA 321 H 0.15 0.26 0.14 -0.55 8.40 8.40 3k5wA1 ALA 321 HA 0.25 0.03 0.43 -0.75 4.34 4.30 3k5wA1 ALA 321 HB3 0.13 0.02 0.04 -0.04 1.41 1.56 3k5wA1 GLY 322 H 0.07 0.36 0.20 -0.55 8.43 8.51 3k5wA1 GLY 322 HA2 0.18 0.03 0.40 -0.51 4.01 4.12 3k5wA1 GLY 322 HA3 0.11 0.13 0.43 -0.51 4.01 4.17 3k5wA1 VAL 323 H -0.24 0.51 -0.10 -0.55 8.24 7.86 3k5wA1 VAL 323 HA 0.02 0.03 0.42 -0.75 4.13 3.85 3k5wA1 VAL 323 HB -0.25 -0.00 -0.01 -0.04 2.12 1.82 3k5wA1 VAL 323 HG13 -0.15 -0.03 -0.10 -0.04 0.97 0.65 3k5wA1 VAL 323 HG23 -0.86 0.13 -0.12 -0.04 0.95 0.06 3k5wA1 PHE 324 H -0.50 0.33 -0.20 -0.55 8.34 7.42 3k5wA1 PHE 324 HA -0.09 0.09 0.33 -0.75 4.62 4.19 3k5wA1 PHE 324 HB2 -0.48 -0.03 0.08 -0.04 3.15 2.68 3k5wA1 PHE 324 HB3 -0.24 0.28 0.19 -0.04 3.06 3.25 3k5wA1 PHE 324 HD2 -0.07 0.05 -0.05 -0.04 7.28 7.17 3k5wA1 PHE 324 HE2 -0.01 0.02 -0.29 -0.04 7.38 7.07 3k5wA1 PHE 324 HZ -0.01 -0.08 -0.04 -0.04 7.32 7.15 3k5wA1 TYR 325 H -0.16 0.25 -0.77 -0.55 8.29 7.06 3k5wA1 TYR 325 HA -0.07 0.21 0.82 -0.75 4.56 4.77 3k5wA1 TYR 325 HB2 -0.37 0.10 0.08 -0.04 3.06 2.82 3k5wA1 TYR 325 HB3 -0.22 -0.03 0.18 -0.04 2.98 2.87 3k5wA1 TYR 325 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.12 3k5wA1 TYR 325 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.70 3k5wA1 HIS 326 H 0.02 0.39 -0.28 -0.55 8.41 8.00 3k5wA1 HIS 326 HA 0.05 0.11 0.81 -0.75 4.63 4.85 3k5wA1 HIS 326 HB2 -0.05 0.08 0.14 -0.04 3.26 3.39 3k5wA1 HIS 326 HB3 -0.02 -0.13 0.07 -0.04 3.20 3.07 3k5wA1 HIS 326 HD2 -0.04 -0.01 -0.09 -0.04 6.97 6.79 3k5wA1 HIS 326 HE1 0.03 0.05 0.13 -0.04 7.75 7.91 3k5wA1 LYS 327 H 0.11 0.21 0.12 -0.55 8.42 8.31 3k5wA1 LYS 327 HA 0.07 0.13 0.35 -0.75 4.32 4.12 3k5wA1 LYS 327 HB2 0.06 -0.05 0.09 -0.04 1.87 1.93 3k5wA1 LYS 327 HB3 0.05 0.05 0.03 -0.04 1.79 1.88 3k5wA1 LYS 327 HG2 0.06 -0.02 0.12 -0.04 1.46 1.58 3k5wA1 LYS 327 HG3 0.05 0.01 0.06 -0.04 1.46 1.54 3k5wA1 LYS 327 HD2 0.04 0.03 0.07 -0.04 1.69 1.80 3k5wA1 LYS 327 HD3 0.05 0.02 0.08 -0.04 1.68 1.79 3k5wA1 LYS 327 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 3k5wA1 LYS 327 HE3 0.04 0.06 0.03 -0.04 2.99 3.07 3k5wA1 GLU 328 H 0.07 0.04 -0.44 -0.55 8.60 7.72 3k5wA1 GLU 328 HA 0.09 0.08 0.48 -0.75 4.29 4.19 3k5wA1 GLU 328 HB2 -0.04 0.02 -0.01 -0.04 2.09 2.02 3k5wA1 GLU 328 HB3 0.13 0.00 0.10 -0.04 1.99 2.18 3k5wA1 GLU 328 HG2 -0.03 0.07 0.01 -0.04 2.34 2.36 3k5wA1 GLU 328 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 3k5wA1 ILE 329 H 0.08 0.92 -0.14 -0.55 8.25 8.56 3k5wA1 ILE 329 HA 0.19 -0.01 0.36 -0.75 4.18 3.95 3k5wA1 ILE 329 HB 0.01 0.18 0.08 -0.04 1.89 2.11 3k5wA1 ILE 329 HG12 0.06 -0.03 -0.18 -0.04 1.49 1.29 3k5wA1 ILE 329 HG13 0.15 0.02 0.05 -0.04 1.21 1.39 3k5wA1 ILE 329 HG23 0.11 0.04 -0.21 -0.04 0.93 0.83 3k5wA1 ILE 329 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.74 3k5wA1 LEU 330 H 0.11 0.18 -0.87 -0.55 8.37 7.24 3k5wA1 LEU 330 HA 0.03 0.15 0.59 -0.75 4.35 4.37 3k5wA1 LEU 330 HB2 0.06 0.35 0.21 -0.04 1.64 2.22 3k5wA1 LEU 330 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 3k5wA1 LEU 330 HG 0.04 -0.01 0.02 -0.04 1.64 1.64 3k5wA1 LEU 330 HD13 0.06 -0.00 -0.15 -0.04 0.93 0.80 3k5wA1 LEU 330 HD23 0.05 0.06 0.08 -0.04 0.89 1.04 3k5wA1 GLN 331 H 0.11 0.31 -0.00 -0.55 8.47 8.34 3k5wA1 GLN 331 HA 0.01 0.10 0.39 -0.75 4.36 4.10 3k5wA1 GLN 331 HB2 -0.07 0.01 -0.03 -0.04 2.15 2.02 3k5wA1 GLN 331 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.08 3k5wA1 GLN 331 HG2 0.10 -0.12 0.21 -0.04 2.40 2.55 3k5wA1 GLN 331 HG3 0.21 0.21 0.16 -0.04 2.39 2.93 3k5wA1 GLN 331 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 3k5wA1 GLN 331 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 3k5wA1 ALA 332 H 0.09 0.14 -0.74 -0.55 8.40 7.35 3k5wA1 ALA 332 HA -0.03 0.15 0.54 -0.75 4.34 4.25 3k5wA1 ALA 332 HB3 0.13 0.03 -0.08 -0.04 1.41 1.45 3k5wA1 LEU 333 H -0.03 0.40 -0.29 -0.55 8.37 7.91 3k5wA1 LEU 333 HA -0.07 0.08 0.37 -0.75 4.35 3.97 3k5wA1 LEU 333 HB2 -0.24 0.16 0.11 -0.04 1.64 1.63 3k5wA1 LEU 333 HB3 -0.86 0.00 0.07 -0.04 1.64 0.81 3k5wA1 LEU 333 HG -0.10 0.04 0.08 -0.04 1.64 1.62 3k5wA1 LEU 333 HD13 -0.57 -0.01 0.01 -0.04 0.93 0.33 3k5wA1 LEU 333 HD23 -0.26 -0.01 -0.01 -0.04 0.89 0.58 3k5wA1 GLU 334 H 0.00 0.13 -0.59 -0.55 8.60 7.60 3k5wA1 GLU 334 HA 0.07 0.17 0.85 -0.75 4.29 4.63 3k5wA1 GLU 334 HB2 0.02 0.02 -0.00 -0.04 2.09 2.09 3k5wA1 GLU 334 HB3 0.04 -0.02 0.16 -0.04 1.99 2.12 3k5wA1 GLU 334 HG2 0.08 -0.03 -0.22 -0.04 2.34 2.13 3k5wA1 GLU 334 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.29 3k5wA1 LYS 335 H 0.03 0.40 -0.25 -0.55 8.42 8.05 3k5wA1 LYS 335 HA 0.03 0.19 0.92 -0.75 4.32 4.70 3k5wA1 LYS 335 HB2 0.01 0.04 0.01 -0.04 1.87 1.89 3k5wA1 LYS 335 HB3 0.02 0.01 0.09 -0.04 1.79 1.87 3k5wA1 LYS 335 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.19 3k5wA1 LYS 335 HG3 -0.04 -0.04 -0.03 -0.04 1.46 1.32 3k5wA1 LYS 335 HD2 0.01 0.12 0.04 -0.04 1.69 1.82 3k5wA1 LYS 335 HD3 0.01 0.17 -0.08 -0.04 1.68 1.73 3k5wA1 LYS 335 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3k5wA1 LYS 335 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.80 3k5wA1 GLU 336 H 0.03 0.16 0.12 -0.55 8.60 8.36 3k5wA1 GLU 336 HA 0.06 0.29 0.67 -0.75 4.29 4.55 3k5wA1 GLU 336 HB2 0.03 -0.00 0.22 -0.04 2.09 2.30 3k5wA1 GLU 336 HB3 0.02 -0.08 0.31 -0.04 1.99 2.21 3k5wA1 GLU 336 HG2 0.03 -0.03 0.09 -0.04 2.34 2.38 3k5wA1 GLU 336 HG3 0.05 0.04 0.10 -0.04 2.34 2.48 3k5wA1 ALA 337 H 0.07 0.51 0.38 -0.55 8.40 8.81 3k5wA1 ALA 337 HA -0.00 0.30 1.11 -0.75 4.34 4.99 3k5wA1 ALA 337 HB3 0.05 -0.01 -0.15 -0.04 1.41 1.26 3k5wA1 VAL 338 H 0.01 0.50 0.40 -0.55 8.24 8.60 3k5wA1 VAL 338 HA 0.07 0.22 1.04 -0.75 4.13 4.71 3k5wA1 VAL 338 HB 0.00 -0.06 0.23 -0.04 2.12 2.25 3k5wA1 VAL 338 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 3k5wA1 VAL 338 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 3k5wA1 LEU 339 H 0.10 0.83 0.40 -0.55 8.37 9.15 3k5wA1 LEU 339 HA 0.26 0.09 0.88 -0.75 4.35 4.83 3k5wA1 LEU 339 HB2 0.09 0.10 0.27 -0.04 1.64 2.05 3k5wA1 LEU 339 HB3 0.10 -0.04 0.04 -0.04 1.64 1.69 3k5wA1 LEU 339 HG 0.48 -0.06 -0.04 -0.04 1.64 1.98 3k5wA1 LEU 339 HD13 0.18 0.03 -0.27 -0.04 0.93 0.82 3k5wA1 LEU 339 HD23 0.25 0.02 -0.06 -0.04 0.89 1.05 3k5wA1 THR 340 H 0.36 0.46 0.26 -0.55 8.28 8.82 3k5wA1 THR 340 HA -0.04 0.40 1.01 -0.75 4.39 5.00 3k5wA1 THR 340 HB 0.08 -0.03 0.16 -0.04 4.32 4.49 3k5wA1 THR 340 HG23 -0.06 -0.04 0.09 -0.04 1.22 1.17 3k5wA1 PRO 341 HA -0.19 -0.05 0.68 -0.51 4.44 4.37 3k5wA1 PRO 341 HB2 -0.48 0.06 -0.16 -0.04 2.28 1.65 3k5wA1 PRO 341 HB3 -2.00 0.01 -0.09 -0.04 2.02 -0.10 3k5wA1 PRO 341 HG2 -0.50 0.02 -0.01 -0.04 2.03 1.50 3k5wA1 PRO 341 HG3 -0.56 0.05 -0.07 -0.04 2.03 1.42 3k5wA1 PRO 341 HD2 -0.22 0.48 -0.23 -0.04 3.68 3.67 3k5wA1 PRO 341 HD3 -0.24 -0.06 -0.30 -0.04 3.65 3.01 3k5wA1 HIS 342 H 0.02 -0.01 0.21 -0.55 8.41 8.08 3k5wA1 HIS 342 HA -0.05 0.22 0.65 -0.75 4.63 4.70 3k5wA1 HIS 342 HB2 0.02 -0.11 0.17 -0.04 3.26 3.31 3k5wA1 HIS 342 HB3 0.02 -0.06 0.11 -0.04 3.20 3.22 3k5wA1 HIS 342 HD2 0.05 -0.06 0.06 -0.04 6.97 6.97 3k5wA1 HIS 342 HE1 0.01 0.07 -0.03 -0.04 7.75 7.76 3k5wA1 PRO 343 HA 0.10 0.17 0.41 -0.51 4.44 4.61 3k5wA1 PRO 343 HB2 0.06 -0.07 0.11 -0.04 2.28 2.34 3k5wA1 PRO 343 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 3k5wA1 PRO 343 HG2 0.06 -0.00 0.11 -0.04 2.03 2.15 3k5wA1 PRO 343 HG3 0.04 0.20 0.11 -0.04 2.03 2.34 3k5wA1 PRO 343 HD2 0.17 0.01 0.19 -0.04 3.68 4.01 3k5wA1 PRO 343 HD3 0.12 0.32 0.16 -0.04 3.65 4.21 3k5wA1 LYS 344 H 0.08 0.12 -0.12 -0.55 8.42 7.94 3k5wA1 LYS 344 HA 0.08 0.13 0.43 -0.75 4.32 4.20 3k5wA1 LYS 344 HB2 0.12 -0.10 0.12 -0.04 1.87 1.97 3k5wA1 LYS 344 HB3 0.20 0.08 -0.03 -0.04 1.79 1.99 3k5wA1 LYS 344 HG2 0.05 0.05 0.04 -0.04 1.46 1.56 3k5wA1 LYS 344 HG3 0.04 -0.02 0.06 -0.04 1.46 1.49 3k5wA1 LYS 344 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 3k5wA1 LYS 344 HD3 0.04 0.04 0.00 -0.04 1.68 1.72 3k5wA1 LYS 344 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3k5wA1 LYS 344 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3k5wA1 GLU 345 H 0.11 -0.00 -0.11 -0.55 8.60 8.05 3k5wA1 GLU 345 HA -0.36 0.08 0.30 -0.75 4.29 3.54 3k5wA1 GLU 345 HB2 -0.00 -0.34 0.23 -0.04 2.09 1.94 3k5wA1 GLU 345 HB3 -0.13 0.09 0.06 -0.04 1.99 1.96 3k5wA1 GLU 345 HG2 0.01 0.25 0.08 -0.04 2.34 2.64 3k5wA1 GLU 345 HG3 0.13 -0.03 0.06 -0.04 2.34 2.46 3k5wA1 PHE 346 H 0.04 0.47 -0.59 -0.55 8.34 7.71 3k5wA1 PHE 346 HA -0.37 0.02 0.56 -0.75 4.62 4.08 3k5wA1 PHE 346 HB2 -0.28 -0.01 -0.09 -0.04 3.15 2.73 3k5wA1 PHE 346 HB3 -0.15 0.08 0.06 -0.04 3.06 3.01 3k5wA1 PHE 346 HD2 -0.30 -0.03 -0.03 -0.04 7.28 6.88 3k5wA1 PHE 346 HE2 -0.66 0.05 -0.02 -0.04 7.38 6.70 3k5wA1 PHE 346 HZ -0.28 0.01 -0.00 -0.04 7.32 7.00 3k5wA1 LEU 347 H 0.01 0.61 0.15 -0.55 8.37 8.60 3k5wA1 LEU 347 HA -0.15 0.01 0.47 -0.75 4.35 3.92 3k5wA1 LEU 347 HB2 0.03 0.02 0.35 -0.04 1.64 2.00 3k5wA1 LEU 347 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 3k5wA1 LEU 347 HG 0.01 -0.05 0.07 -0.04 1.64 1.63 3k5wA1 LEU 347 HD13 -0.04 0.03 0.03 -0.04 0.93 0.92 3k5wA1 LEU 347 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.79 3k5wA1 SER 348 H -0.00 0.46 -0.21 -0.55 8.46 8.17 3k5wA1 SER 348 HA 0.03 -0.02 0.29 -0.75 4.49 4.04 3k5wA1 SER 348 HB2 0.26 -0.15 0.01 -0.04 3.95 4.03 3k5wA1 SER 348 HB3 -0.09 0.12 0.03 -0.04 3.93 3.95 3k5wA1 LEU 349 H -0.15 0.18 -0.33 -0.55 8.37 7.53 3k5wA1 LEU 349 HA 0.04 -0.04 0.39 -0.75 4.35 3.98 3k5wA1 LEU 349 HB2 -0.08 0.01 0.18 -0.04 1.64 1.71 3k5wA1 LEU 349 HB3 -0.36 0.10 0.21 -0.04 1.64 1.55 3k5wA1 LEU 349 HG 0.17 -0.01 -0.16 -0.04 1.64 1.59 3k5wA1 LEU 349 HD13 0.21 -0.02 -0.02 -0.04 0.93 1.06 3k5wA1 LEU 349 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.87 3k5wA1 LEU 350 H -0.48 0.62 0.01 -0.55 8.37 7.97 3k5wA1 LEU 350 HA -0.02 -0.10 0.47 -0.75 4.35 3.95 3k5wA1 LEU 350 HB2 -0.21 0.13 0.29 -0.04 1.64 1.81 3k5wA1 LEU 350 HB3 -0.10 -0.10 0.07 -0.04 1.64 1.47 3k5wA1 LEU 350 HG -1.17 -0.02 0.09 -0.04 1.64 0.50 3k5wA1 LEU 350 HD13 -0.69 -0.00 -0.04 -0.04 0.93 0.16 3k5wA1 LEU 350 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.71 3k5wA1 ASN 351 H 0.02 -0.32 0.29 -0.55 8.53 7.97 3k5wA1 ASN 351 HA 0.00 -0.09 0.30 -0.75 4.76 4.23 3k5wA1 ASN 351 HB2 -0.02 0.37 0.38 -0.04 2.88 3.57 3k5wA1 ASN 351 HB3 -0.00 0.39 -0.28 -0.04 2.79 2.85 3k5wA1 ASN 351 HD21 0.02 -0.11 -0.04 -0.04 7.03 6.86 3k5wA1 ASN 351 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 3k5wA1 LEU 352 H 0.03 0.75 0.18 -0.55 8.37 8.78 3k5wA1 LEU 352 HA 0.04 0.02 0.54 -0.75 4.35 4.20 3k5wA1 LEU 352 HB2 0.07 0.12 0.08 -0.04 1.64 1.86 3k5wA1 LEU 352 HB3 0.06 -0.08 0.12 -0.04 1.64 1.70 3k5wA1 LEU 352 HG 0.05 0.42 0.07 -0.04 1.64 2.14 3k5wA1 LEU 352 HD13 0.08 -0.06 -0.26 -0.04 0.93 0.65 3k5wA1 LEU 352 HD23 0.05 -0.05 -0.07 -0.04 0.89 0.78 3k5wA1 VAL 353 H 0.05 -0.36 -0.14 -0.55 8.24 7.24 3k5wA1 VAL 353 HA 0.09 0.25 0.83 -0.75 4.13 4.54 3k5wA1 VAL 353 HB 0.13 -0.03 -0.06 -0.04 2.12 2.12 3k5wA1 VAL 353 HG13 0.23 0.02 0.04 -0.04 0.97 1.23 3k5wA1 VAL 353 HG23 0.17 0.07 0.01 -0.04 0.95 1.15 3k5wA1 GLY 354 H 0.03 0.16 -0.31 -0.55 8.43 7.77 3k5wA1 GLY 354 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 3k5wA1 GLY 354 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 3k5wA1 ILE 355 H 0.01 -0.01 -0.10 -0.55 8.25 7.59 3k5wA1 ILE 355 HA 0.01 0.18 0.83 -0.75 4.18 4.44 3k5wA1 ILE 355 HB -0.00 -0.11 -0.05 -0.04 1.89 1.68 3k5wA1 ILE 355 HG12 0.04 0.01 -0.17 -0.04 1.49 1.32 3k5wA1 ILE 355 HG13 0.02 0.16 -0.22 -0.04 1.21 1.13 3k5wA1 ILE 355 HG23 -0.00 0.01 -0.25 -0.04 0.93 0.65 3k5wA1 ILE 355 HD13 0.05 -0.11 -0.65 -0.04 0.88 0.13 3k5wA1 ASN 356 H 0.00 0.17 0.01 -0.55 8.53 8.16 3k5wA1 ASN 356 HA -0.01 0.32 1.05 -0.75 4.76 5.37 3k5wA1 ASN 356 HB2 0.00 -0.05 0.10 -0.04 2.88 2.90 3k5wA1 ASN 356 HB3 0.00 0.00 -0.04 -0.04 2.79 2.71 3k5wA1 ASN 356 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3k5wA1 ASN 356 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 3k5wA1 ILE 357 H -0.02 0.42 0.24 -0.55 8.25 8.34 3k5wA1 ILE 357 HA 0.00 0.09 0.71 -0.75 4.18 4.23 3k5wA1 ILE 357 HB -0.02 0.07 -0.02 -0.04 1.89 1.88 3k5wA1 ILE 357 HG12 0.00 0.01 -0.20 -0.04 1.49 1.26 3k5wA1 ILE 357 HG13 -0.01 -0.09 -0.68 -0.04 1.21 0.38 3k5wA1 ILE 357 HG23 0.01 0.10 -0.18 -0.04 0.93 0.82 3k5wA1 ILE 357 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 3k5wA1 SER 358 H 0.01 0.08 -0.12 -0.55 8.46 7.88 3k5wA1 SER 358 HA 0.01 0.21 0.68 -0.75 4.49 4.62 3k5wA1 SER 358 HB2 0.01 0.01 0.13 -0.04 3.95 4.05 3k5wA1 SER 358 HB3 0.01 0.02 -0.00 -0.04 3.93 3.91 3k5wA1 LEU 360 HA 0.02 -0.02 0.30 -0.75 4.35 3.89 3k5wA1 LEU 360 HB2 0.01 0.03 0.07 -0.04 1.64 1.72 3k5wA1 LEU 360 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 3k5wA1 LEU 360 HG 0.01 -0.04 -0.47 -0.04 1.64 1.09 3k5wA1 LEU 360 HD13 0.01 0.03 -0.25 -0.04 0.93 0.68 3k5wA1 LEU 360 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 3k5wA1 GLU 361 H 0.03 0.51 0.78 -0.55 8.60 9.37 3k5wA1 GLU 361 HA 0.04 0.12 0.55 -0.75 4.29 4.25 3k5wA1 GLU 361 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 3k5wA1 GLU 361 HB3 0.04 0.15 0.15 -0.04 1.99 2.29 3k5wA1 GLU 361 HG2 0.10 -0.03 -0.02 -0.04 2.34 2.35 3k5wA1 GLU 361 HG3 0.17 0.08 -0.04 -0.04 2.34 2.50 3k5wA1 LEU 362 H 0.03 0.16 -0.13 -0.55 8.37 7.88 3k5wA1 LEU 362 HA 0.03 0.13 0.52 -0.75 4.35 4.27 3k5wA1 LEU 362 HB2 0.02 0.00 0.03 -0.04 1.64 1.65 3k5wA1 LEU 362 HB3 0.02 0.01 0.04 -0.04 1.64 1.67 3k5wA1 LEU 362 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 3k5wA1 LEU 362 HD13 0.02 0.00 0.00 -0.04 0.93 0.92 3k5wA1 LEU 362 HD23 0.03 0.01 -0.00 -0.04 0.89 0.88 3k5wA1 LEU 363 H 0.02 0.15 -0.42 -0.55 8.37 7.57 3k5wA1 LEU 363 HA 0.02 0.10 0.41 -0.75 4.35 4.13 3k5wA1 LEU 363 HB2 0.02 0.08 0.06 -0.04 1.64 1.76 3k5wA1 LEU 363 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 3k5wA1 LEU 363 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 3k5wA1 LEU 363 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 3k5wA1 LEU 363 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 3k5wA1 ASP 364 H 0.03 0.16 -0.83 -0.55 8.40 7.21 3k5wA1 ASP 364 HA 0.02 0.11 0.65 -0.75 4.63 4.65 3k5wA1 ASP 364 HB2 0.03 0.03 -0.11 -0.04 2.71 2.62 3k5wA1 ASP 364 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 3k5wA1 ASN 365 H 0.02 0.12 -0.23 -0.55 8.53 7.90 3k5wA1 ASN 365 HA 0.04 0.15 0.39 -0.75 4.76 4.59 3k5wA1 ASN 365 HB2 0.01 0.07 0.23 -0.04 2.88 3.15 3k5wA1 ASN 365 HB3 -0.00 -0.07 0.08 -0.04 2.79 2.75 3k5wA1 ASN 365 HD21 0.00 0.02 0.04 -0.04 7.03 7.05 3k5wA1 ASN 365 HD22 0.01 -0.06 0.12 -0.04 7.74 7.77 3k5wA1 LYS 366 H 0.00 -0.02 -0.26 -0.55 8.42 7.59 3k5wA1 LYS 366 HA -0.02 0.19 0.56 -0.75 4.32 4.30 3k5wA1 LYS 366 HB2 -0.03 0.02 -0.07 -0.04 1.87 1.75 3k5wA1 LYS 366 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 3k5wA1 LYS 366 HG2 -0.01 -0.00 -0.04 -0.04 1.46 1.37 3k5wA1 LYS 366 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 3k5wA1 LYS 366 HD2 -0.03 0.05 -0.13 -0.04 1.69 1.54 3k5wA1 LYS 366 HD3 -0.03 -0.05 -0.11 -0.04 1.68 1.45 3k5wA1 LYS 366 HE2 -0.08 -0.02 -0.13 -0.04 2.99 2.72 3k5wA1 LYS 366 HE3 -0.05 -0.03 -0.15 -0.04 2.99 2.72 3k5wA1 LEU 367 H 0.01 0.05 -0.06 -0.55 8.37 7.82 3k5wA1 LEU 367 HA 0.00 0.09 0.33 -0.75 4.35 4.02 3k5wA1 LEU 367 HB2 0.00 -0.03 0.11 -0.04 1.64 1.68 3k5wA1 LEU 367 HB3 0.01 0.03 0.12 -0.04 1.64 1.75 3k5wA1 LEU 367 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 3k5wA1 LEU 367 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 3k5wA1 LEU 367 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.76 3k5wA1 ALA 370 HA 0.07 -0.10 0.29 -0.75 4.34 3.84 3k5wA1 ALA 370 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 3k5wA1 ARG 371 H 0.04 0.64 -0.56 -0.55 8.46 8.02 3k5wA1 ARG 371 HA 0.04 0.09 0.32 -0.75 4.34 4.04 3k5wA1 ARG 371 HB2 -0.01 -0.03 -0.01 -0.04 1.90 1.82 3k5wA1 ARG 371 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 3k5wA1 ARG 371 HG2 0.00 -0.07 -0.21 -0.04 1.67 1.35 3k5wA1 ARG 371 HG3 -0.02 0.31 0.02 -0.04 1.67 1.94 3k5wA1 ARG 371 HD2 -0.02 -0.09 -0.00 -0.04 3.22 3.07 3k5wA1 ARG 371 HD3 -0.02 -0.08 -0.01 -0.04 3.22 3.07 3k5wA1 ASP 372 H 0.07 0.41 0.20 -0.55 8.40 8.53 3k5wA1 ASP 372 HA 0.02 0.02 0.35 -0.75 4.63 4.27 3k5wA1 ASP 372 HB2 0.08 0.08 0.11 -0.04 2.71 2.95 3k5wA1 ASP 372 HB3 0.04 -0.02 -0.08 -0.04 2.70 2.60 3k5wA1 PHE 373 H 0.28 0.17 -0.32 -0.55 8.34 7.92 3k5wA1 PHE 373 HA 0.10 -0.00 0.32 -0.75 4.62 4.29 3k5wA1 PHE 373 HB2 0.28 -0.03 0.06 -0.04 3.15 3.41 3k5wA1 PHE 373 HB3 0.18 0.23 0.08 -0.04 3.06 3.50 3k5wA1 PHE 373 HD2 0.19 0.03 -0.21 -0.04 7.28 7.26 3k5wA1 PHE 373 HE2 0.16 -0.01 -0.11 -0.04 7.38 7.38 3k5wA1 PHE 373 HZ 0.07 -0.02 -0.06 -0.04 7.32 7.27 3k5wA1 SER 374 H 0.25 0.52 -0.26 -0.55 8.46 8.42 3k5wA1 SER 374 HA 0.20 0.07 0.38 -0.75 4.49 4.39 3k5wA1 SER 374 HB2 0.08 -0.28 -0.13 -0.04 3.95 3.57 3k5wA1 SER 374 HB3 0.20 -0.04 -0.12 -0.04 3.93 3.92 3k5wA1 GLN 375 H 0.01 0.48 -0.15 -0.55 8.47 8.26 3k5wA1 GLN 375 HA -0.06 -0.07 0.38 -0.75 4.36 3.85 3k5wA1 GLN 375 HB2 -0.03 0.09 0.10 -0.04 2.15 2.26 3k5wA1 GLN 375 HB3 -0.05 -0.10 -0.01 -0.04 2.02 1.81 3k5wA1 GLN 375 HG2 -0.03 -0.15 -0.18 -0.04 2.40 2.00 3k5wA1 GLN 375 HG3 -0.02 0.36 -0.13 -0.04 2.39 2.56 3k5wA1 GLN 375 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 3k5wA1 GLN 375 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 3k5wA1 LYS 376 H -0.17 0.36 -0.49 -0.55 8.42 7.56 3k5wA1 LYS 376 HA -0.30 -0.02 0.50 -0.75 4.32 3.74 3k5wA1 LYS 376 HB2 -0.29 -0.02 0.06 -0.04 1.87 1.59 3k5wA1 LYS 376 HB3 -0.62 0.28 0.15 -0.04 1.79 1.55 3k5wA1 LYS 376 HG2 -0.56 -0.06 -0.02 -0.04 1.46 0.78 3k5wA1 LYS 376 HG3 -1.35 0.00 -0.07 -0.04 1.46 0.00 3k5wA1 LYS 376 HD2 -0.32 0.01 0.10 -0.04 1.69 1.45 3k5wA1 LYS 376 HD3 -0.22 -0.04 0.00 -0.04 1.68 1.38 3k5wA1 LYS 376 HE2 -0.19 0.01 0.00 -0.04 2.99 2.77 3k5wA1 LYS 376 HE3 -0.27 -0.01 0.03 -0.04 2.99 2.70 3k5wA1 TYR 377 H -0.18 0.30 -0.26 -0.55 8.29 7.59 3k5wA1 TYR 377 HA -0.08 0.12 0.85 -0.75 4.56 4.70 3k5wA1 TYR 377 HB2 -0.21 -0.01 0.20 -0.04 3.06 3.00 3k5wA1 TYR 377 HB3 -0.05 0.12 0.21 -0.04 2.98 3.22 3k5wA1 TYR 377 HD2 -0.71 0.06 0.01 -0.04 7.15 6.47 3k5wA1 TYR 377 HE2 -0.23 -0.06 -0.04 -0.04 6.85 6.48 3k5wA1 PRO 378 HA -0.10 0.07 0.56 -0.51 4.44 4.46 3k5wA1 PRO 378 HB2 -0.03 -0.04 0.07 -0.04 2.28 2.23 3k5wA1 PRO 378 HB3 -0.06 0.03 0.14 -0.04 2.02 2.09 3k5wA1 PRO 378 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 3k5wA1 PRO 378 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 3k5wA1 PRO 378 HD2 0.00 0.13 0.13 -0.04 3.68 3.89 3k5wA1 PRO 378 HD3 -0.08 0.28 -0.26 -0.04 3.65 3.54 3k5wA1 LYS 379 H 0.09 0.14 -0.31 -0.55 8.42 7.78 3k5wA1 LYS 379 HA 0.12 0.08 0.64 -0.75 4.32 4.41 3k5wA1 LYS 379 HB2 0.09 0.06 -0.13 -0.04 1.87 1.85 3k5wA1 LYS 379 HB3 0.08 -0.02 -0.11 -0.04 1.79 1.69 3k5wA1 LYS 379 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.39 3k5wA1 LYS 379 HG3 0.06 -0.07 -0.04 -0.04 1.46 1.36 3k5wA1 LYS 379 HD2 0.06 -0.01 0.02 -0.04 1.69 1.71 3k5wA1 LYS 379 HD3 0.05 0.08 -0.05 -0.04 1.68 1.72 3k5wA1 LYS 379 HE2 0.03 -0.05 0.00 -0.04 2.99 2.94 3k5wA1 LYS 379 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 3k5wA1 VAL 380 H 0.15 0.36 -0.20 -0.55 8.24 7.99 3k5wA1 VAL 380 HA 0.15 0.18 1.14 -0.75 4.13 4.84 3k5wA1 VAL 380 HB 0.22 0.09 0.10 -0.04 2.12 2.49 3k5wA1 VAL 380 HG13 0.21 -0.00 -0.05 -0.04 0.97 1.09 3k5wA1 VAL 380 HG23 0.10 -0.03 -0.09 -0.04 0.95 0.90 3k5wA1 VAL 381 H 0.15 0.65 0.46 -0.55 8.24 8.96 3k5wA1 VAL 381 HA 0.27 0.26 1.04 -0.75 4.13 4.94 3k5wA1 VAL 381 HB 0.08 -0.04 0.13 -0.04 2.12 2.24 3k5wA1 VAL 381 HG13 0.07 -0.01 -0.25 -0.04 0.97 0.75 3k5wA1 VAL 381 HG23 0.04 -0.03 -0.35 -0.04 0.95 0.58 3k5wA1 LEU 382 H 0.15 0.99 0.37 -0.55 8.37 9.33 3k5wA1 LEU 382 HA 0.00 0.11 1.12 -0.75 4.35 4.84 3k5wA1 LEU 382 HB2 0.10 0.02 -0.01 -0.04 1.64 1.71 3k5wA1 LEU 382 HB3 0.04 0.02 0.21 -0.04 1.64 1.87 3k5wA1 LEU 382 HG -0.32 -0.05 -0.30 -0.04 1.64 0.93 3k5wA1 LEU 382 HD13 -0.49 -0.00 -0.04 -0.04 0.93 0.35 3k5wA1 LEU 382 HD23 -0.55 0.00 -0.02 -0.04 0.89 0.28 3k5wA1 LEU 383 H -0.08 0.73 0.30 -0.55 8.37 8.78 3k5wA1 LEU 383 HA -0.06 0.28 1.12 -0.75 4.35 4.94 3k5wA1 LEU 383 HB2 -0.03 -0.06 -0.02 -0.04 1.64 1.49 3k5wA1 LEU 383 HB3 -0.06 0.03 0.27 -0.04 1.64 1.84 3k5wA1 LEU 383 HG -0.05 0.08 -0.11 -0.04 1.64 1.52 3k5wA1 LEU 383 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 3k5wA1 LEU 383 HD23 -0.11 -0.04 -0.27 -0.04 0.89 0.44 3k5wA1 LEU 384 H -0.16 0.68 0.22 -0.55 8.37 8.56 3k5wA1 LEU 384 HA -0.32 0.18 0.81 -0.75 4.35 4.27 3k5wA1 LEU 384 HB2 -0.47 -0.01 0.03 -0.04 1.64 1.15 3k5wA1 LEU 384 HB3 -0.21 -0.07 0.17 -0.04 1.64 1.49 3k5wA1 LEU 384 HG -0.18 0.11 -0.15 -0.04 1.64 1.37 3k5wA1 LEU 384 HD13 -0.59 0.01 -0.11 -0.04 0.93 0.20 3k5wA1 LEU 384 HD23 -0.27 -0.02 -0.02 -0.04 0.89 0.53 3k5wA1 LYS 385 H -0.20 0.54 0.27 -0.55 8.42 8.48 3k5wA1 LYS 385 HA -0.09 0.10 0.51 -0.75 4.32 4.08 3k5wA1 LYS 385 HB2 -0.26 -0.14 0.09 -0.04 1.87 1.52 3k5wA1 LYS 385 HB3 -0.16 -0.04 0.02 -0.04 1.79 1.57 3k5wA1 LYS 385 HG2 -0.19 0.02 -0.11 -0.04 1.46 1.14 3k5wA1 LYS 385 HG3 -0.27 0.24 -0.16 -0.04 1.46 1.24 3k5wA1 LYS 385 HD2 -1.15 -0.13 -0.14 -0.04 1.69 0.24 3k5wA1 LYS 385 HD3 -0.48 -0.02 -0.06 -0.04 1.68 1.08 3k5wA1 LYS 385 HE2 -0.19 0.03 -0.05 -0.04 2.99 2.74 3k5wA1 LYS 385 HE3 -0.21 0.18 -0.06 -0.04 2.99 2.86 3k5wA1 GLY 386 H -0.01 0.35 0.10 -0.55 8.43 8.32 3k5wA1 GLY 386 HA2 0.04 -0.05 0.32 -0.51 4.01 3.81 3k5wA1 GLY 386 HA3 0.01 0.13 0.44 -0.51 4.01 4.08 3k5wA1 ALA 387 H 0.02 0.08 0.14 -0.55 8.40 8.09 3k5wA1 ALA 387 HA 0.02 0.03 0.34 -0.75 4.34 3.97 3k5wA1 ALA 387 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 3k5wA1 ASN 388 H 0.01 -0.02 -0.26 -0.55 8.53 7.72 3k5wA1 ASN 388 HA 0.01 0.26 0.89 -0.75 4.76 5.17 3k5wA1 ASN 388 HB2 0.01 -0.13 -0.03 -0.04 2.88 2.68 3k5wA1 ASN 388 HB3 0.01 0.04 -0.15 -0.04 2.79 2.66 3k5wA1 ASN 388 HD21 0.02 0.02 -0.23 -0.04 7.03 6.80 3k5wA1 ASN 388 HD22 0.01 0.36 -0.37 -0.04 7.74 7.70 3k5wA1 THR 389 H 0.01 0.51 0.25 -0.55 8.28 8.50 3k5wA1 THR 389 HA -0.02 0.20 0.76 -0.75 4.39 4.57 3k5wA1 THR 389 HB 0.02 -0.06 0.15 -0.04 4.32 4.38 3k5wA1 THR 389 HG23 -0.02 0.01 -0.26 -0.04 1.22 0.90 3k5wA1 LEU 390 H -0.05 0.69 0.30 -0.55 8.37 8.76 3k5wA1 LEU 390 HA 0.01 0.16 0.92 -0.75 4.35 4.68 3k5wA1 LEU 390 HB2 -0.09 -0.02 0.15 -0.04 1.64 1.64 3k5wA1 LEU 390 HB3 -0.04 0.01 -0.06 -0.04 1.64 1.51 3k5wA1 LEU 390 HG -0.04 0.06 -0.21 -0.04 1.64 1.41 3k5wA1 LEU 390 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.63 3k5wA1 LEU 390 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.67 3k5wA1 ILE 391 H 0.09 0.59 0.26 -0.55 8.25 8.64 3k5wA1 ILE 391 HA 0.04 0.31 1.12 -0.75 4.18 4.90 3k5wA1 ILE 391 HB 0.24 -0.03 0.21 -0.04 1.89 2.27 3k5wA1 ILE 391 HG12 0.02 0.02 -0.18 -0.04 1.49 1.31 3k5wA1 ILE 391 HG13 0.06 -0.03 -0.32 -0.04 1.21 0.88 3k5wA1 ILE 391 HG23 0.11 -0.02 -0.18 -0.04 0.93 0.81 3k5wA1 ILE 391 HD13 0.03 -0.03 -0.26 -0.04 0.88 0.58 3k5wA1 ALA 392 H 0.06 0.93 0.36 -0.55 8.40 9.20 3k5wA1 ALA 392 HA 0.13 0.29 1.22 -0.75 4.34 5.22 3k5wA1 ALA 392 HB3 0.05 -0.01 -0.08 -0.04 1.41 1.33 3k5wA1 HIS 393 H 0.20 0.68 0.18 -0.55 8.41 8.93 3k5wA1 HIS 393 HA 0.13 0.26 0.89 -0.75 4.63 5.15 3k5wA1 HIS 393 HB2 0.15 -0.05 -0.09 -0.04 3.26 3.24 3k5wA1 HIS 393 HB3 0.22 -0.07 0.06 -0.04 3.20 3.37 3k5wA1 HIS 393 HD2 0.11 -0.10 -0.09 -0.04 6.97 6.85 3k5wA1 HIS 393 HE1 0.07 0.08 -0.02 -0.04 7.75 7.84 3k5wA1 GLN 394 H -0.23 0.33 0.09 -0.55 8.47 8.11 3k5wA1 GLN 394 HA -0.13 0.20 0.13 -0.75 4.36 3.81 3k5wA1 GLN 394 HB2 -0.23 0.01 -0.22 -0.04 2.15 1.68 3k5wA1 GLN 394 HB3 -0.08 -0.17 0.25 -0.04 2.02 1.98 3k5wA1 GLN 394 HG2 -0.13 -0.02 0.13 -0.04 2.40 2.34 3k5wA1 GLN 394 HG3 -0.40 0.16 0.22 -0.04 2.39 2.32 3k5wA1 GLN 394 HE21 0.12 -0.12 0.04 -0.04 6.97 6.98 3k5wA1 GLN 394 HE22 -0.11 0.65 0.21 -0.04 7.69 8.41 3k5wA1 GLY 395 H -0.01 0.03 0.26 -0.55 8.43 8.16 3k5wA1 GLY 395 HA2 -0.01 0.13 0.60 -0.51 4.01 4.22 3k5wA1 GLY 395 HA3 -0.00 -0.08 0.37 -0.51 4.01 3.79 3k5wA1 GLN 396 H 0.04 0.12 0.14 -0.55 8.47 8.22 3k5wA1 GLN 396 HA -0.09 0.20 0.60 -0.75 4.36 4.31 3k5wA1 GLN 396 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.09 3k5wA1 GLN 396 HB3 -0.19 -0.03 0.01 -0.04 2.02 1.77 3k5wA1 GLN 396 HG2 0.10 -0.10 0.21 -0.04 2.40 2.57 3k5wA1 GLN 396 HG3 0.22 -0.00 0.04 -0.04 2.39 2.61 3k5wA1 GLN 396 HE21 0.09 0.04 0.02 -0.04 6.97 7.08 3k5wA1 GLN 396 HE22 0.05 -0.13 0.00 -0.04 7.69 7.57 3k5wA1 VAL 397 H -0.32 0.48 0.30 -0.55 8.24 8.14 3k5wA1 VAL 397 HA -0.09 0.30 0.96 -0.75 4.13 4.54 3k5wA1 VAL 397 HB -0.15 -0.08 0.16 -0.04 2.12 2.01 3k5wA1 VAL 397 HG13 -0.04 -0.03 -0.23 -0.04 0.97 0.64 3k5wA1 VAL 397 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 3k5wA1 PHE 398 H 0.14 0.67 0.31 -0.55 8.34 8.90 3k5wA1 PHE 398 HA 0.14 0.20 0.98 -0.75 4.62 5.19 3k5wA1 PHE 398 HB2 0.06 0.00 0.15 -0.04 3.15 3.32 3k5wA1 PHE 398 HB3 0.07 0.00 -0.03 -0.04 3.06 3.06 3k5wA1 PHE 398 HD2 0.10 0.09 -0.10 -0.04 7.28 7.33 3k5wA1 PHE 398 HE2 -0.12 0.01 -0.14 -0.04 7.38 7.09 3k5wA1 PHE 398 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.16 3k5wA1 ILE 399 H 0.13 0.85 0.44 -0.55 8.25 9.12 3k5wA1 ILE 399 HA 0.06 0.35 1.11 -0.75 4.18 4.95 3k5wA1 ILE 399 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 3k5wA1 ILE 399 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 3k5wA1 ILE 399 HG13 0.00 -0.07 -0.26 -0.04 1.21 0.84 3k5wA1 ILE 399 HG23 0.02 0.02 -0.22 -0.04 0.93 0.71 3k5wA1 ILE 399 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 3k5wA1 ASN 400 H 0.04 0.71 0.29 -0.55 8.53 9.03 3k5wA1 ASN 400 HA 0.05 0.12 0.95 -0.75 4.76 5.13 3k5wA1 ASN 400 HB2 0.05 0.06 -0.07 -0.04 2.88 2.88 3k5wA1 ASN 400 HB3 0.04 -0.02 0.17 -0.04 2.79 2.93 3k5wA1 ASN 400 HD21 0.05 0.12 -0.14 -0.04 7.03 7.02 3k5wA1 ASN 400 HD22 0.04 0.01 -0.22 -0.04 7.74 7.53 3k5wA1 ILE 401 H 0.03 0.24 0.12 -0.55 8.25 8.09 3k5wA1 ILE 401 HA 0.02 0.21 0.93 -0.75 4.18 4.58 3k5wA1 ILE 401 HB 0.02 0.07 0.14 -0.04 1.89 2.07 3k5wA1 ILE 401 HG12 0.02 0.00 -0.03 -0.04 1.49 1.45 3k5wA1 ILE 401 HG13 0.03 -0.04 0.04 -0.04 1.21 1.20 3k5wA1 ILE 401 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 3k5wA1 ILE 401 HD13 0.02 0.02 -0.21 -0.04 0.88 0.68 3k5wA1 LEU 402 H 0.03 0.00 -0.10 -0.55 8.37 7.76 3k5wA1 LEU 402 HA 0.02 0.21 0.63 -0.75 4.35 4.45 3k5wA1 LEU 402 HB2 0.03 0.01 -0.01 -0.04 1.64 1.62 3k5wA1 LEU 402 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 3k5wA1 LEU 402 HG 0.03 -0.08 -0.02 -0.04 1.64 1.52 3k5wA1 LEU 402 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 3k5wA1 LEU 402 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 3k5wA1 GLY 403 H 0.02 0.02 -0.14 -0.55 8.43 7.78 3k5wA1 GLY 403 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.76 3k5wA1 GLY 403 HA3 0.01 0.04 0.25 -0.51 4.01 3.80 3k5wA1 SER 404 H -0.03 0.03 0.17 -0.55 8.46 8.09 3k5wA1 SER 404 HA -0.01 0.28 0.84 -0.75 4.49 4.85 3k5wA1 SER 404 HB2 -0.00 0.19 -0.01 -0.04 3.95 4.09 3k5wA1 SER 404 HB3 -0.03 -0.03 0.01 -0.04 3.93 3.85 3k5wA1 VAL 405 H -0.01 0.28 0.17 -0.55 8.24 8.12 3k5wA1 VAL 405 HA -0.01 0.10 0.36 -0.75 4.13 3.83 3k5wA1 VAL 405 HB -0.01 0.09 0.13 -0.04 2.12 2.29 3k5wA1 VAL 405 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 3k5wA1 VAL 405 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.98 3k5wA1 ALA 406 H -0.05 0.00 -0.68 -0.55 8.40 7.13 3k5wA1 ALA 406 HA -0.08 0.28 0.44 -0.75 4.34 4.22 3k5wA1 ALA 406 HB3 -0.16 -0.02 0.04 -0.04 1.41 1.23 3k5wA1 LEU 407 H -0.06 0.59 -0.50 -0.55 8.37 7.85 3k5wA1 LEU 407 HA -0.10 0.04 0.34 -0.75 4.35 3.88 3k5wA1 LEU 407 HB2 -0.02 0.15 0.02 -0.04 1.64 1.75 3k5wA1 LEU 407 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 3k5wA1 LEU 407 HG -0.12 -0.05 0.03 -0.04 1.64 1.46 3k5wA1 LEU 407 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 3k5wA1 LEU 407 HD23 -0.27 -0.02 -0.04 -0.04 0.89 0.52 3k5wA1 ALA 408 H -0.03 0.45 -0.42 -0.55 8.40 7.85 3k5wA1 ALA 408 HA 0.02 -0.02 0.33 -0.75 4.34 3.91 3k5wA1 ALA 408 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.44 3k5wA1 LYS 409 H -0.03 0.15 -0.06 -0.55 8.42 7.93 3k5wA1 LYS 409 HA -0.02 -0.10 0.37 -0.75 4.32 3.82 3k5wA1 LYS 409 HB2 -0.06 -0.03 -0.14 -0.04 1.87 1.60 3k5wA1 LYS 409 HB3 -0.03 0.02 -0.04 -0.04 1.79 1.70 3k5wA1 LYS 409 HG2 -0.07 0.04 0.11 -0.04 1.46 1.50 3k5wA1 LYS 409 HG3 -0.09 0.60 0.14 -0.04 1.46 2.07 3k5wA1 LYS 409 HD2 -0.02 -0.07 0.10 -0.04 1.69 1.66 3k5wA1 LYS 409 HD3 -0.02 -0.11 0.12 -0.04 1.68 1.63 3k5wA1 LYS 409 HE2 0.01 -0.07 0.07 -0.04 2.99 2.95 3k5wA1 LYS 409 HE3 -0.01 -0.02 0.08 -0.04 2.99 3.01 3k5wA1 ALA 410 H -0.01 0.09 0.18 -0.55 8.40 8.11 3k5wA1 ALA 410 HA 0.02 0.07 0.56 -0.75 4.34 4.23 3k5wA1 ALA 410 HB3 -0.01 0.01 0.14 -0.04 1.41 1.50 3k5wA1 GLY 411 H 0.03 0.10 0.20 -0.55 8.43 8.21 3k5wA1 GLY 411 HA2 0.02 -0.04 0.40 -0.51 4.01 3.87 3k5wA1 GLY 411 HA3 0.01 0.25 0.78 -0.51 4.01 4.54 3k5wA1 SER 412 H 0.02 0.55 -0.58 -0.55 8.46 7.91 3k5wA1 SER 412 HA 0.06 0.01 0.27 -0.75 4.49 4.07 3k5wA1 SER 412 HB2 -0.01 -0.09 -0.06 -0.04 3.95 3.75 3k5wA1 SER 412 HB3 0.03 0.69 0.13 -0.04 3.93 4.74 3k5wA1 GLY 413 H 0.06 0.02 -0.24 -0.55 8.43 7.72 3k5wA1 GLY 413 HA2 -0.03 0.18 0.43 -0.51 4.01 4.08 3k5wA1 GLY 413 HA3 0.03 0.04 0.26 -0.51 4.01 3.82 3k5wA1 ASP 414 H 0.03 0.12 -0.23 -0.55 8.40 7.77 3k5wA1 ASP 414 HA 0.01 0.05 0.44 -0.75 4.63 4.37 3k5wA1 ASP 414 HB2 0.02 0.12 0.08 -0.04 2.71 2.89 3k5wA1 ASP 414 HB3 0.02 0.13 0.06 -0.04 2.70 2.86 3k5wA1 VAL 415 H 0.03 0.41 -0.30 -0.55 8.24 7.83 3k5wA1 VAL 415 HA -0.01 0.10 0.38 -0.75 4.13 3.86 3k5wA1 VAL 415 HB 0.11 0.15 0.03 -0.04 2.12 2.37 3k5wA1 VAL 415 HG13 0.03 0.01 -0.17 -0.04 0.97 0.80 3k5wA1 VAL 415 HG23 0.03 0.03 -0.06 -0.04 0.95 0.90 3k5wA1 LEU 416 H -0.11 0.23 -0.29 -0.55 8.37 7.66 3k5wA1 LEU 416 HA -0.34 0.11 0.35 -0.75 4.35 3.72 3k5wA1 LEU 416 HB2 -1.15 0.04 0.07 -0.04 1.64 0.56 3k5wA1 LEU 416 HB3 -0.29 0.09 0.15 -0.04 1.64 1.55 3k5wA1 LEU 416 HG -0.21 -0.02 -0.32 -0.04 1.64 1.05 3k5wA1 LEU 416 HD13 -0.32 0.01 -0.12 -0.04 0.93 0.45 3k5wA1 LEU 416 HD23 -0.25 0.00 -0.07 -0.04 0.89 0.53 3k5wA1 ALA 417 H -0.08 0.36 -0.25 -0.55 8.40 7.88 3k5wA1 ALA 417 HA -0.06 0.07 0.33 -0.75 4.34 3.93 3k5wA1 ALA 417 HB3 -0.02 0.01 0.01 -0.04 1.41 1.38 3k5wA1 GLY 418 H -0.04 0.32 -0.40 -0.55 8.43 7.76 3k5wA1 GLY 418 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 3k5wA1 GLY 418 HA3 -0.02 0.14 0.33 -0.51 4.01 3.96 3k5wA1 LEU 419 H -0.10 0.43 -0.29 -0.55 8.37 7.87 3k5wA1 LEU 419 HA -0.04 0.10 0.34 -0.75 4.35 3.99 3k5wA1 LEU 419 HB2 -0.17 0.08 0.14 -0.04 1.64 1.65 3k5wA1 LEU 419 HB3 -0.36 -0.01 0.02 -0.04 1.64 1.26 3k5wA1 LEU 419 HG -0.18 0.38 0.05 -0.04 1.64 1.85 3k5wA1 LEU 419 HD13 -0.23 -0.03 -0.05 -0.04 0.93 0.58 3k5wA1 LEU 419 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.00 3k5wA1 ILE 420 H -0.06 0.52 -0.09 -0.55 8.25 8.07 3k5wA1 ILE 420 HA -0.02 0.14 0.33 -0.75 4.18 3.87 3k5wA1 ILE 420 HB -0.04 0.01 0.01 -0.04 1.89 1.83 3k5wA1 ILE 420 HG12 -0.04 0.07 -0.04 -0.04 1.49 1.44 3k5wA1 ILE 420 HG13 -0.08 0.17 0.03 -0.04 1.21 1.29 3k5wA1 ILE 420 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 3k5wA1 ILE 420 HD13 -0.05 -0.03 -0.13 -0.04 0.88 0.62 3k5wA1 LEU 421 H -0.02 0.50 -0.39 -0.55 8.37 7.91 3k5wA1 LEU 421 HA -0.02 -0.01 0.26 -0.75 4.35 3.83 3k5wA1 LEU 421 HB2 -0.01 -0.03 -0.00 -0.04 1.64 1.56 3k5wA1 LEU 421 HB3 0.01 0.15 0.11 -0.04 1.64 1.86 3k5wA1 LEU 421 HG 0.02 0.03 -0.36 -0.04 1.64 1.29 3k5wA1 LEU 421 HD13 -0.00 -0.01 -0.37 -0.04 0.93 0.51 3k5wA1 LEU 421 HD23 0.01 -0.04 -0.22 -0.04 0.89 0.60 3k5wA1 SER 422 H 0.05 0.59 -0.19 -0.55 8.46 8.36 3k5wA1 SER 422 HA 0.04 -0.03 0.33 -0.75 4.49 4.07 3k5wA1 SER 422 HB2 0.12 -0.07 0.16 -0.04 3.95 4.12 3k5wA1 SER 422 HB3 0.26 0.11 0.15 -0.04 3.93 4.40 3k5wA1 LEU 423 H -0.01 0.52 -0.15 -0.55 8.37 8.19 3k5wA1 LEU 423 HA -0.35 0.09 0.34 -0.75 4.35 3.68 3k5wA1 LEU 423 HB2 -0.15 0.07 0.09 -0.04 1.64 1.61 3k5wA1 LEU 423 HB3 -0.66 -0.10 -0.04 -0.04 1.64 0.81 3k5wA1 LEU 423 HG 0.05 0.19 0.03 -0.04 1.64 1.87 3k5wA1 LEU 423 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.67 3k5wA1 LEU 423 HD23 -0.85 0.01 -0.05 -0.04 0.89 -0.05 3k5wA1 LEU 424 H -0.03 0.49 -0.34 -0.55 8.37 7.94 3k5wA1 LEU 424 HA 0.03 0.10 0.38 -0.75 4.35 4.11 3k5wA1 LEU 424 HB2 -0.02 0.08 0.04 -0.04 1.64 1.71 3k5wA1 LEU 424 HB3 -0.01 0.00 -0.09 -0.04 1.64 1.50 3k5wA1 LEU 424 HG -0.01 0.06 -0.10 -0.04 1.64 1.55 3k5wA1 LEU 424 HD13 -0.04 -0.04 -0.26 -0.04 0.93 0.55 3k5wA1 LEU 424 HD23 0.01 0.00 -0.12 -0.04 0.89 0.74 3k5wA1 SER 425 H 0.01 0.49 -0.29 -0.55 8.46 8.12 3k5wA1 SER 425 HA 0.03 0.02 0.31 -0.75 4.49 4.09 3k5wA1 SER 425 HB2 0.05 -0.26 -0.15 -0.04 3.95 3.56 3k5wA1 SER 425 HB3 0.03 -0.05 -0.10 -0.04 3.93 3.78 3k5wA1 GLN 426 H 0.02 0.29 -0.46 -0.55 8.47 7.77 3k5wA1 GLN 426 HA 0.10 0.11 0.51 -0.75 4.36 4.32 3k5wA1 GLN 426 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 3k5wA1 GLN 426 HB3 0.15 -0.08 0.12 -0.04 2.02 2.17 3k5wA1 GLN 426 HG2 0.14 0.11 -0.02 -0.04 2.40 2.59 3k5wA1 GLN 426 HG3 0.01 0.13 -0.15 -0.04 2.39 2.35 3k5wA1 GLN 426 HE21 -0.27 0.42 0.11 -0.04 6.97 7.20 3k5wA1 GLN 426 HE22 -0.09 -0.13 -0.42 -0.04 7.69 7.02 3k5wA1 ASN 427 H 0.07 0.27 -0.73 -0.55 8.53 7.59 3k5wA1 ASN 427 HA 0.06 0.15 0.28 -0.75 4.76 4.51 3k5wA1 ASN 427 HB2 0.03 -0.01 -0.31 -0.04 2.88 2.56 3k5wA1 ASN 427 HB3 0.04 0.07 0.15 -0.04 2.79 3.01 3k5wA1 ASN 427 HD21 0.01 -0.09 0.05 -0.04 7.03 6.95 3k5wA1 ASN 427 HD22 0.01 -0.02 0.22 -0.04 7.74 7.92 3k5wA1 TYR 428 H 0.25 0.56 -0.07 -0.55 8.29 8.48 3k5wA1 TYR 428 HA -0.02 0.02 0.46 -0.75 4.56 4.26 3k5wA1 TYR 428 HB2 -0.01 0.10 -0.19 -0.04 3.06 2.92 3k5wA1 TYR 428 HB3 -0.03 -0.10 -0.21 -0.04 2.98 2.60 3k5wA1 TYR 428 HD2 -0.02 -0.00 -0.29 -0.04 7.15 6.80 3k5wA1 TYR 428 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.75 3k5wA1 THR 429 H 0.01 0.03 0.11 -0.55 8.28 7.88 3k5wA1 THR 429 HA 0.01 0.25 0.46 -0.75 4.39 4.35 3k5wA1 THR 429 HB -0.05 0.03 0.11 -0.04 4.32 4.37 3k5wA1 THR 429 HG23 -0.03 0.04 0.06 -0.04 1.22 1.24 3k5wA1 PRO 430 HA 0.00 0.11 0.30 -0.51 4.44 4.34 3k5wA1 PRO 430 HB2 -0.03 0.00 -0.00 -0.04 2.28 2.21 3k5wA1 PRO 430 HB3 0.01 0.06 -0.09 -0.04 2.02 1.96 3k5wA1 PRO 430 HG2 0.02 0.09 0.05 -0.04 2.03 2.14 3k5wA1 PRO 430 HG3 0.01 0.10 0.03 -0.04 2.03 2.13 3k5wA1 PRO 430 HD2 -0.02 0.07 0.19 -0.04 3.68 3.87 3k5wA1 PRO 430 HD3 0.01 0.25 0.20 -0.04 3.65 4.07 3k5wA1 LEU 431 H -0.15 0.16 -0.22 -0.55 8.37 7.61 3k5wA1 LEU 431 HA -0.07 0.10 0.35 -0.75 4.35 3.97 3k5wA1 LEU 431 HB2 -0.43 0.08 0.02 -0.04 1.64 1.27 3k5wA1 LEU 431 HB3 -0.20 -0.04 0.01 -0.04 1.64 1.37 3k5wA1 LEU 431 HG -0.23 -0.01 -0.29 -0.04 1.64 1.07 3k5wA1 LEU 431 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 3k5wA1 LEU 431 HD23 0.06 0.01 -0.08 -0.04 0.89 0.85 3k5wA1 ASP 432 H -0.05 0.08 -0.27 -0.55 8.40 7.61 3k5wA1 ASP 432 HA -0.05 0.04 0.38 -0.75 4.63 4.25 3k5wA1 ASP 432 HB2 0.03 -0.05 0.10 -0.04 2.71 2.75 3k5wA1 ASP 432 HB3 0.10 0.08 -0.02 -0.04 2.70 2.82 3k5wA1 ALA 433 H 0.06 0.61 -0.39 -0.55 8.40 8.14 3k5wA1 ALA 433 HA 0.01 0.06 0.38 -0.75 4.34 4.03 3k5wA1 ALA 433 HB3 0.01 0.06 -0.12 -0.04 1.41 1.32 3k5wA1 ALA 434 H -0.00 0.43 -0.29 -0.55 8.40 7.99 3k5wA1 ALA 434 HA -0.01 0.02 0.45 -0.75 4.34 4.04 3k5wA1 ALA 434 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3k5wA1 ILE 435 H -0.04 0.57 -0.08 -0.55 8.25 8.16 3k5wA1 ILE 435 HA -0.03 0.02 0.30 -0.75 4.18 3.72 3k5wA1 ILE 435 HB -0.10 0.05 0.10 -0.04 1.89 1.90 3k5wA1 ILE 435 HG12 -0.21 -0.05 -0.05 -0.04 1.49 1.15 3k5wA1 ILE 435 HG13 -0.20 0.20 0.01 -0.04 1.21 1.18 3k5wA1 ILE 435 HG23 -0.09 -0.01 -0.25 -0.04 0.93 0.54 3k5wA1 ILE 435 HD13 -0.83 -0.02 -0.12 -0.04 0.88 -0.12 3k5wA1 ASN 436 H 0.05 0.58 -0.14 -0.55 8.53 8.47 3k5wA1 ASN 436 HA 0.06 0.02 0.44 -0.75 4.76 4.53 3k5wA1 ASN 436 HB2 0.14 0.16 0.08 -0.04 2.88 3.21 3k5wA1 ASN 436 HB3 0.15 0.00 -0.07 -0.04 2.79 2.83 3k5wA1 ASN 436 HD21 0.07 -0.03 0.05 -0.04 7.03 7.07 3k5wA1 ASN 436 HD22 0.32 0.18 0.06 -0.04 7.74 8.25 3k5wA1 ALA 437 H 0.03 0.43 -0.33 -0.55 8.40 7.99 3k5wA1 ALA 437 HA 0.04 0.03 0.34 -0.75 4.34 3.99 3k5wA1 ALA 437 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 3k5wA1 SER 438 H -0.00 0.55 -0.30 -0.55 8.46 8.16 3k5wA1 SER 438 HA -0.00 -0.08 0.29 -0.75 4.49 3.94 3k5wA1 SER 438 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.92 3k5wA1 SER 438 HB3 0.01 0.18 0.09 -0.04 3.93 4.17 3k5wA1 LEU 439 H 0.04 0.32 -0.37 -0.55 8.37 7.81 3k5wA1 LEU 439 HA 0.04 -0.05 0.48 -0.75 4.35 4.08 3k5wA1 LEU 439 HB2 0.05 0.07 0.12 -0.04 1.64 1.84 3k5wA1 LEU 439 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.53 3k5wA1 LEU 439 HG 0.03 0.06 -0.06 -0.04 1.64 1.63 3k5wA1 LEU 439 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 3k5wA1 LEU 439 HD23 0.04 -0.04 -0.14 -0.04 0.89 0.71 3k5wA1 ALA 440 H 0.07 0.67 -0.00 -0.55 8.40 8.59 3k5wA1 ALA 440 HA 0.06 -0.01 0.39 -0.75 4.34 4.02 3k5wA1 ALA 440 HB3 0.05 -0.00 0.07 -0.04 1.41 1.49 3k5wA1 HIS 441 H 0.06 0.62 -0.07 -0.55 8.41 8.47 3k5wA1 HIS 441 HA -0.07 -0.09 0.37 -0.75 4.63 4.09 3k5wA1 HIS 441 HB2 -0.12 0.01 0.07 -0.04 3.26 3.18 3k5wA1 HIS 441 HB3 -0.06 0.17 0.07 -0.04 3.20 3.34 3k5wA1 HIS 441 HD2 -0.08 -0.02 -0.14 -0.04 6.97 6.68 3k5wA1 HIS 441 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.58 3k5wA1 ALA 442 H -0.32 0.02 0.06 -0.55 8.40 7.61 3k5wA1 ALA 442 HA -0.09 -0.14 0.39 -0.75 4.34 3.75 3k5wA1 ALA 442 HB3 0.03 0.11 0.11 -0.04 1.41 1.62 3k5wA1 LEU 443 H 0.01 0.89 -0.30 -0.55 8.37 8.42 3k5wA1 LEU 443 HA 0.01 0.01 0.41 -0.75 4.35 4.02 3k5wA1 LEU 443 HB2 0.02 0.66 0.23 -0.04 1.64 2.51 3k5wA1 LEU 443 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 3k5wA1 LEU 443 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 3k5wA1 LEU 443 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 3k5wA1 LEU 443 HD23 0.03 0.01 -0.04 -0.04 0.89 0.86 3k5wA1 ALA 444 H -0.02 0.54 -0.26 -0.55 8.40 8.11 3k5wA1 ALA 444 HA -0.01 0.12 0.37 -0.75 4.34 4.06 3k5wA1 ALA 444 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 3k5wA1 SER 445 H -0.04 0.06 -0.43 -0.55 8.46 7.51 3k5wA1 SER 445 HA 0.20 0.05 0.39 -0.75 4.49 4.38 3k5wA1 SER 445 HB2 -0.08 -0.07 0.07 -0.04 3.95 3.83 3k5wA1 SER 445 HB3 -0.16 -0.10 0.11 -0.04 3.93 3.74 3k5wA1 LEU 446 H 0.03 0.43 -0.52 -0.55 8.37 7.76 3k5wA1 LEU 446 HA 0.05 0.01 0.48 -0.75 4.35 4.13 3k5wA1 LEU 446 HB2 0.01 0.32 0.13 -0.04 1.64 2.06 3k5wA1 LEU 446 HB3 0.01 -0.05 0.06 -0.04 1.64 1.62 3k5wA1 LEU 446 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 3k5wA1 LEU 446 HD13 0.01 0.06 -0.07 -0.04 0.93 0.88 3k5wA1 LEU 446 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 3k5wA1 GLU 447 H 0.04 0.33 -0.60 -0.55 8.60 7.82 3k5wA1 GLU 447 HA -0.06 0.13 0.48 -0.75 4.29 4.08 3k5wA1 GLU 447 HB2 -0.21 0.15 0.07 -0.04 2.09 2.06 3k5wA1 GLU 447 HB3 -0.21 -0.08 0.16 -0.04 1.99 1.82 3k5wA1 GLU 447 HG2 -0.04 0.09 0.00 -0.04 2.34 2.36 3k5wA1 GLU 447 HG3 -0.08 0.01 0.01 -0.04 2.34 2.24 3k5wA1 PHE 448 H 0.17 0.29 -0.66 -0.55 8.34 7.58 3k5wA1 PHE 448 HA -0.06 0.11 0.88 -0.75 4.62 4.80 3k5wA1 PHE 448 HB2 -0.07 0.10 -0.08 -0.04 3.15 3.05 3k5wA1 PHE 448 HB3 -0.10 -0.05 -0.21 -0.04 3.06 2.66 3k5wA1 PHE 448 HD2 -0.07 0.09 -0.14 -0.04 7.28 7.13 3k5wA1 PHE 448 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 3k5wA1 PHE 448 HZ -0.05 -0.09 -0.41 -0.04 7.32 6.73 3k5wA1 LYS 449 H -0.02 0.13 0.09 -0.55 8.42 8.06 3k5wA1 LYS 449 HA -0.02 0.12 0.35 -0.75 4.32 4.02 3k5wA1 LYS 449 HB2 -0.04 0.04 0.13 -0.04 1.87 1.96 3k5wA1 LYS 449 HB3 -0.04 -0.10 0.14 -0.04 1.79 1.75 3k5wA1 LYS 449 HG2 -0.03 -0.03 -0.18 -0.04 1.46 1.18 3k5wA1 LYS 449 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 3k5wA1 LYS 449 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3k5wA1 LYS 449 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.59 3k5wA1 LYS 449 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3k5wA1 LYS 449 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 3k5wA1 ASN 450 H -0.08 0.07 -0.09 -0.55 8.53 7.88 3k5wA1 ASN 450 HA -0.13 0.27 0.98 -0.75 4.76 5.12 3k5wA1 ASN 450 HB2 -0.66 -0.03 0.12 -0.04 2.88 2.27 3k5wA1 ASN 450 HB3 -1.07 -0.06 0.02 -0.04 2.79 1.64 3k5wA1 ASN 450 HD21 -0.01 0.06 -0.05 -0.04 7.03 6.98 3k5wA1 ASN 450 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.51 3k5wA1 ASN 451 H -0.08 0.27 0.10 -0.55 8.53 8.28 3k5wA1 ASN 451 HA -0.10 0.14 0.38 -0.75 4.76 4.43 3k5wA1 ASN 451 HB2 -0.04 -0.09 0.15 -0.04 2.88 2.86 3k5wA1 ASN 451 HB3 -0.02 0.13 0.11 -0.04 2.79 2.97 3k5wA1 ASN 451 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 3k5wA1 ASN 451 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 3k5wA1 TYR 452 H -0.43 -0.00 -0.82 -0.55 8.29 6.49 3k5wA1 TYR 452 HA -0.05 0.24 0.93 -0.75 4.56 4.92 3k5wA1 TYR 452 HB2 -0.02 0.01 0.11 -0.04 3.06 3.12 3k5wA1 TYR 452 HB3 -0.02 0.01 -0.05 -0.04 2.98 2.88 3k5wA1 TYR 452 HD2 -0.01 0.01 -0.30 -0.04 7.15 6.82 3k5wA1 TYR 452 HE2 0.00 0.02 -0.05 -0.04 6.85 6.78 3k5wA1 ALA 453 H -0.36 0.44 0.01 -0.55 8.40 7.94 3k5wA1 ALA 453 HA 0.05 0.22 0.80 -0.75 4.34 4.65 3k5wA1 ALA 453 HB3 -0.11 -0.01 0.12 -0.04 1.41 1.37 3k5wA1 LEU 454 H -0.22 0.16 -0.39 -0.55 8.37 7.37 3k5wA1 LEU 454 HA -0.93 0.05 0.55 -0.75 4.35 3.27 3k5wA1 LEU 454 HB2 -0.84 -0.01 -0.03 -0.04 1.64 0.72 3k5wA1 LEU 454 HB3 -0.34 0.14 0.08 -0.04 1.64 1.48 3k5wA1 LEU 454 HG -0.34 0.08 -0.34 -0.04 1.64 0.99 3k5wA1 LEU 454 HD13 -0.20 -0.02 -0.54 -0.04 0.93 0.13 3k5wA1 LEU 454 HD23 -0.91 -0.00 -0.12 -0.04 0.89 -0.19 3k5wA1 THR 455 H -0.10 0.18 0.18 -0.55 8.28 8.00 3k5wA1 THR 455 HA -0.05 0.28 0.83 -0.75 4.39 4.70 3k5wA1 THR 455 HB 0.02 -0.08 0.06 -0.04 4.32 4.28 3k5wA1 THR 455 HG23 0.00 0.04 -0.22 -0.04 1.22 1.00 3k5wA1 PRO 456 HA 0.02 0.12 0.28 -0.51 4.44 4.35 3k5wA1 PRO 456 HB2 0.02 -0.03 0.07 -0.04 2.28 2.30 3k5wA1 PRO 456 HB3 0.02 0.07 -0.02 -0.04 2.02 2.05 3k5wA1 PRO 456 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 3k5wA1 PRO 456 HG3 0.00 0.01 -0.05 -0.04 2.03 1.96 3k5wA1 PRO 456 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 3k5wA1 PRO 456 HD3 -0.01 0.26 0.20 -0.04 3.65 4.05 3k5wA1 LEU 457 H 0.03 0.12 -0.11 -0.55 8.37 7.86 3k5wA1 LEU 457 HA 0.03 0.14 0.44 -0.75 4.35 4.20 3k5wA1 LEU 457 HB2 0.03 -0.03 0.06 -0.04 1.64 1.66 3k5wA1 LEU 457 HB3 0.02 0.08 -0.02 -0.04 1.64 1.69 3k5wA1 LEU 457 HG 0.02 -0.08 0.02 -0.04 1.64 1.56 3k5wA1 LEU 457 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3k5wA1 LEU 457 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 3k5wA1 ASP 458 H 0.08 0.05 -0.22 -0.55 8.40 7.77 3k5wA1 ASP 458 HA 0.06 0.09 0.45 -0.75 4.63 4.47 3k5wA1 ASP 458 HB2 0.25 -0.05 0.16 -0.04 2.71 3.03 3k5wA1 ASP 458 HB3 0.30 0.08 0.02 -0.04 2.70 3.07 3k5wA1 LEU 459 H 0.15 0.52 -0.21 -0.55 8.37 8.29 3k5wA1 LEU 459 HA 0.34 0.08 0.30 -0.75 4.35 4.31 3k5wA1 LEU 459 HB2 0.06 -0.03 -0.06 -0.04 1.64 1.57 3k5wA1 LEU 459 HB3 0.05 0.11 0.03 -0.04 1.64 1.79 3k5wA1 LEU 459 HG 0.01 0.04 -0.24 -0.04 1.64 1.40 3k5wA1 LEU 459 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 3k5wA1 LEU 459 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.60 3k5wA1 ILE 460 H 0.05 0.30 -0.34 -0.55 8.25 7.71 3k5wA1 ILE 460 HA -0.00 0.08 0.41 -0.75 4.18 3.91 3k5wA1 ILE 460 HB 0.02 0.09 0.13 -0.04 1.89 2.09 3k5wA1 ILE 460 HG12 -0.00 0.00 -0.04 -0.04 1.49 1.42 3k5wA1 ILE 460 HG13 0.02 0.13 0.02 -0.04 1.21 1.34 3k5wA1 ILE 460 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 3k5wA1 ILE 460 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.68 3k5wA1 GLU 461 H 0.02 0.35 -0.14 -0.55 8.60 8.28 3k5wA1 GLU 461 HA -0.00 0.05 0.40 -0.75 4.29 3.98 3k5wA1 GLU 461 HB2 -0.02 0.11 0.17 -0.04 2.09 2.31 3k5wA1 GLU 461 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.90 3k5wA1 GLU 461 HG2 0.01 0.10 0.07 -0.04 2.34 2.48 3k5wA1 GLU 461 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.25 3k5wA1 LYS 462 H -0.04 0.40 -0.24 -0.55 8.42 7.98 3k5wA1 LYS 462 HA -0.09 0.03 0.31 -0.75 4.32 3.81 3k5wA1 LYS 462 HB2 -0.03 0.13 0.05 -0.04 1.87 1.98 3k5wA1 LYS 462 HB3 -0.11 0.01 0.02 -0.04 1.79 1.67 3k5wA1 LYS 462 HG2 -0.25 0.20 0.05 -0.04 1.46 1.42 3k5wA1 LYS 462 HG3 -0.61 -0.05 -0.09 -0.04 1.46 0.67 3k5wA1 LYS 462 HD2 -0.32 0.03 0.02 -0.04 1.69 1.38 3k5wA1 LYS 462 HD3 -0.23 -0.06 -0.03 -0.04 1.68 1.33 3k5wA1 LYS 462 HE2 -0.53 -0.11 -0.02 -0.04 2.99 2.29 3k5wA1 LYS 462 HE3 -1.14 0.03 -0.10 -0.04 2.99 1.74 3k5wA1 ILE 463 H -0.01 0.27 -0.46 -0.55 8.25 7.50 3k5wA1 ILE 463 HA -0.00 0.00 0.42 -0.75 4.18 3.84 3k5wA1 ILE 463 HB -0.04 0.11 0.19 -0.04 1.89 2.11 3k5wA1 ILE 463 HG12 -0.12 -0.01 -0.11 -0.04 1.49 1.22 3k5wA1 ILE 463 HG13 -0.05 0.03 -0.03 -0.04 1.21 1.12 3k5wA1 ILE 463 HG23 -0.08 0.01 -0.22 -0.04 0.93 0.60 3k5wA1 ILE 463 HD13 -0.15 -0.04 -0.12 -0.04 0.88 0.52 3k5wA1 LYS 464 H 0.01 0.43 -0.11 -0.55 8.42 8.20 3k5wA1 LYS 464 HA 0.06 0.11 0.37 -0.75 4.32 4.10 3k5wA1 LYS 464 HB2 0.00 0.14 0.17 -0.04 1.87 2.14 3k5wA1 LYS 464 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 3k5wA1 LYS 464 HG2 0.03 0.09 0.09 -0.04 1.46 1.64 3k5wA1 LYS 464 HG3 0.02 0.13 0.03 -0.04 1.46 1.60 3k5wA1 LYS 464 HD2 0.00 -0.08 -0.00 -0.04 1.69 1.57 3k5wA1 LYS 464 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 3k5wA1 LYS 464 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 3k5wA1 LYS 464 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.86 3k5wA1 GLN 465 H -0.00 0.25 -0.69 -0.55 8.47 7.48 3k5wA1 GLN 465 HA 0.00 0.25 0.99 -0.75 4.36 4.84 3k5wA1 GLN 465 HB2 -0.02 -0.09 0.12 -0.04 2.15 2.12 3k5wA1 GLN 465 HB3 -0.01 -0.05 -0.09 -0.04 2.02 1.82 3k5wA1 GLN 465 HG2 -0.03 0.22 0.01 -0.04 2.40 2.55 3k5wA1 GLN 465 HG3 -0.04 -0.10 -0.05 -0.04 2.39 2.15 3k5wA1 GLN 465 HE21 -0.04 -0.11 -0.12 -0.04 6.97 6.66 3k5wA1 GLN 465 HE22 -0.07 -0.04 -0.17 -0.04 7.69 7.36 3k5wA1 LEU 466 H 0.03 0.42 -0.12 -0.55 8.37 8.15 3k5wA1 LEU 466 HA 0.00 -0.09 0.37 -0.75 4.35 3.88 3k5wA1 LEU 466 HB2 0.05 0.09 0.21 -0.04 1.64 1.95 3k5wA1 LEU 466 HB3 0.07 -0.01 0.04 -0.04 1.64 1.69 3k5wA1 LEU 466 HG 0.04 0.07 -0.08 -0.04 1.64 1.63 3k5wA1 LEU 466 HD13 0.01 -0.06 -0.12 -0.04 0.93 0.72 3k5wA1 LEU 466 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 3k5wA1 GLU 467 H 0.00 0.00 0.10 -0.55 8.60 8.16 3k5wA1 GLU 467 HA 0.00 0.18 0.34 -0.75 4.29 4.06 3k5wA1 GLU 467 HB2 -0.01 0.04 0.09 -0.04 2.09 2.18 3k5wA1 GLU 467 HB3 0.00 -0.03 0.09 -0.04 1.99 2.02 3k5wA1 GLU 467 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 3k5wA1 GLU 467 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34