============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 22 0.840 19.073 39.818 78.012 -99.200 -91.000 TYR 26 0.840 21.693 38.037 74.432 -99.200 -91.000 TYR 38 0.840 -3.237 41.444 98.992 -99.200 -91.000 TYR 40 0.840 -8.138 44.819 97.773 -99.200 -91.000 TYR 56 0.840 -14.169 53.376 93.826 -99.200 -91.000 TYR 64 0.840 -19.249 52.108 78.921 -99.200 -91.000 TYR 82 0.840 -17.792 41.863 78.492 -99.200 -91.000 TYR 89 0.840 -12.849 30.768 77.867 -99.200 -91.000 PHE 96 1.000 -19.879 42.597 83.661 -99.200 -91.000 TYR 101 0.840 -10.489 48.582 96.787 -99.200 -91.000 PHE 123 1.000 -14.890 39.282 83.384 -99.200 -91.000 TRP 126 1.040 -19.228 36.440 85.809 -99.200 -91.000 TRP6 126 1.020 -21.350 35.514 86.272 -99.200 -91.000 TYR 134 0.840 3.426 27.492 84.380 -99.200 -91.000 TYR 141 0.840 3.763 39.286 77.545 -99.200 -91.000 TYR 158 0.840 4.181 33.875 83.360 -99.200 -91.000 PHE 162 1.000 2.584 30.633 88.173 -99.200 -91.000 PHE 165 1.000 10.220 35.763 99.347 -99.200 -91.000 TYR 167 0.840 16.095 31.265 89.622 -99.200 -91.000 PHE 169 1.000 9.864 35.529 82.877 -99.200 -91.000 TRP 184 1.040 15.229 31.073 109.351 -99.200 -91.000 TRP6 184 1.020 17.098 32.413 108.790 -99.200 -91.000 TYR 195 0.840 11.088 57.926 100.514 -99.200 -91.000 PHE 196 1.000 5.763 53.338 96.665 -99.200 -91.000 HIS 204 0.900 24.600 38.908 78.343 -99.200 -91.000 PHE 225 1.000 18.108 41.404 98.443 -99.200 -91.000 TRP 233 1.040 23.091 53.140 93.761 -99.200 -91.000 TRP6 233 1.020 21.159 53.780 92.554 -99.200 -91.000 PHE 241 1.000 13.363 64.730 95.355 -99.200 -91.000 PHE 258 1.000 9.077 50.524 94.705 -99.200 -91.000 PHE 260 1.000 16.896 53.667 100.339 -99.200 -91.000 PHE 280 1.000 3.571 57.451 100.343 -99.200 -91.000 PHE 283 1.000 7.974 45.253 102.315 -99.200 -91.000 PHE 285 1.000 9.192 40.092 101.138 -99.200 -91.000 HIS 291 0.900 -7.057 34.851 97.317 -99.200 -91.000 TRP 293 1.040 -14.326 35.925 98.516 -99.200 -91.000 TRP6 293 1.020 -12.434 37.294 98.165 -99.200 -91.000 TYR 296 0.840 -22.498 30.101 96.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k85A1 LEU 2 HA -0.32 -0.07 0.43 -0.75 4.35 3.63 3k85A1 LEU 2 HB2 -0.24 0.04 0.03 -0.04 1.64 1.44 3k85A1 LEU 2 HB3 -0.17 -0.09 0.12 -0.04 1.64 1.46 3k85A1 LEU 2 HG -0.12 0.08 0.04 -0.04 1.64 1.60 3k85A1 LEU 2 HD13 -0.20 -0.02 -0.34 -0.04 0.93 0.33 3k85A1 LEU 2 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 3k85A1 VAL 3 H -0.37 0.68 0.45 -0.55 8.24 8.45 3k85A1 VAL 3 HA -0.34 0.23 1.20 -0.75 4.13 4.46 3k85A1 VAL 3 HB -0.24 0.03 0.11 -0.04 2.12 1.98 3k85A1 VAL 3 HG13 -0.11 -0.01 -0.17 -0.04 0.97 0.64 3k85A1 VAL 3 HG23 -0.35 0.02 0.06 -0.04 0.95 0.64 3k85A1 ARG 4 H -0.77 0.64 0.49 -0.55 8.46 8.27 3k85A1 ARG 4 HA -0.54 0.22 1.17 -0.75 4.34 4.43 3k85A1 ARG 4 HB2 -2.47 -0.03 0.05 -0.04 1.90 -0.59 3k85A1 ARG 4 HB3 -1.05 0.01 0.14 -0.04 1.80 0.86 3k85A1 ARG 4 HG2 -0.34 -0.02 -0.00 -0.04 1.67 1.26 3k85A1 ARG 4 HG3 -0.49 -0.02 -0.39 -0.04 1.67 0.73 3k85A1 ARG 4 HD2 0.02 0.00 -0.11 -0.04 3.22 3.09 3k85A1 ARG 4 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 3k85A1 SER 5 H -0.46 0.56 0.50 -0.55 8.46 8.51 3k85A1 SER 5 HA -0.28 0.29 0.91 -0.75 4.49 4.65 3k85A1 SER 5 HB2 -0.13 0.04 -0.01 -0.04 3.95 3.81 3k85A1 SER 5 HB3 -0.21 -0.03 -0.33 -0.04 3.93 3.32 3k85A1 LYS 6 H -0.20 0.55 0.41 -0.55 8.42 8.63 3k85A1 LYS 6 HA -0.22 0.31 0.82 -0.75 4.32 4.48 3k85A1 LYS 6 HB2 -0.55 -0.01 0.10 -0.04 1.87 1.36 3k85A1 LYS 6 HB3 -0.15 -0.01 0.01 -0.04 1.79 1.60 3k85A1 LYS 6 HG2 -0.24 -0.00 -0.02 -0.04 1.46 1.15 3k85A1 LYS 6 HG3 -0.36 0.04 -0.18 -0.04 1.46 0.91 3k85A1 LYS 6 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 3k85A1 LYS 6 HD3 -0.10 -0.01 -0.11 -0.04 1.68 1.42 3k85A1 LYS 6 HE2 -1.09 0.03 -0.17 -0.04 2.99 1.72 3k85A1 LYS 6 HE3 -1.35 -0.02 -0.14 -0.04 2.99 1.44 3k85A1 ALA 7 H -0.12 0.37 0.41 -0.55 8.40 8.51 3k85A1 ALA 7 HA 0.05 0.22 0.84 -0.75 4.34 4.70 3k85A1 ALA 7 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3k85A1 PRO 8 HA -0.23 0.17 0.83 -0.51 4.44 4.70 3k85A1 PRO 8 HB2 -0.15 0.10 0.18 -0.04 2.28 2.38 3k85A1 PRO 8 HB3 -0.16 -0.05 0.01 -0.04 2.02 1.78 3k85A1 PRO 8 HG2 0.03 -0.02 0.08 -0.04 2.03 2.08 3k85A1 PRO 8 HG3 0.10 0.26 0.11 -0.04 2.03 2.45 3k85A1 PRO 8 HD2 0.08 0.20 0.26 -0.04 3.68 4.18 3k85A1 PRO 8 HD3 0.20 0.15 -0.07 -0.04 3.65 3.89 3k85A1 LEU 9 H -0.19 0.53 0.42 -0.55 8.37 8.58 3k85A1 LEU 9 HA -0.05 0.09 0.62 -0.75 4.35 4.27 3k85A1 LEU 9 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.57 3k85A1 LEU 9 HB3 -0.06 0.02 0.16 -0.04 1.64 1.73 3k85A1 LEU 9 HG -0.06 0.12 -0.12 -0.04 1.64 1.54 3k85A1 LEU 9 HD13 -0.00 -0.05 -0.14 -0.04 0.93 0.70 3k85A1 LEU 9 HD23 -0.02 -0.03 -0.23 -0.04 0.89 0.57 3k85A1 ARG 10 H -0.06 0.44 0.25 -0.55 8.46 8.54 3k85A1 ARG 10 HA -0.05 0.17 0.91 -0.75 4.34 4.62 3k85A1 ARG 10 HB2 -0.03 -0.01 -0.21 -0.04 1.90 1.61 3k85A1 ARG 10 HB3 -0.02 0.07 -0.44 -0.04 1.80 1.37 3k85A1 ARG 10 HG2 0.00 -0.06 -0.25 -0.04 1.67 1.32 3k85A1 ARG 10 HG3 -0.03 0.08 -0.12 -0.04 1.67 1.56 3k85A1 ARG 10 HD2 -0.05 0.08 -0.97 -0.04 3.22 2.24 3k85A1 ARG 10 HD3 -0.02 0.01 -0.54 -0.04 3.22 2.63 3k85A1 LEU 11 H -0.03 0.65 0.27 -0.55 8.37 8.71 3k85A1 LEU 11 HA -0.03 0.18 0.79 -0.75 4.35 4.53 3k85A1 LEU 11 HB2 0.00 0.06 0.06 -0.04 1.64 1.73 3k85A1 LEU 11 HB3 0.05 -0.01 -0.17 -0.04 1.64 1.47 3k85A1 LEU 11 HG -0.04 0.08 -0.12 -0.04 1.64 1.52 3k85A1 LEU 11 HD13 -0.10 0.01 -0.17 -0.04 0.93 0.63 3k85A1 LEU 11 HD23 -0.44 0.01 -0.17 -0.04 0.89 0.25 3k85A1 GLY 12 H 0.00 0.27 0.04 -0.55 8.43 8.20 3k85A1 GLY 12 HA2 0.01 0.02 0.67 -0.51 4.01 4.20 3k85A1 GLY 12 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 3k85A1 LEU 13 H 0.04 0.27 0.33 -0.55 8.37 8.46 3k85A1 LEU 13 HA 0.20 0.12 0.43 -0.75 4.35 4.35 3k85A1 LEU 13 HB2 0.04 0.19 0.03 -0.04 1.64 1.86 3k85A1 LEU 13 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.56 3k85A1 LEU 13 HG 0.01 -0.00 -0.06 -0.04 1.64 1.54 3k85A1 LEU 13 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 3k85A1 LEU 13 HD23 0.17 0.01 -0.17 -0.04 0.89 0.86 3k85A1 ALA 14 H 0.07 0.39 0.18 -0.55 8.40 8.50 3k85A1 ALA 14 HA 0.09 0.11 0.45 -0.75 4.34 4.23 3k85A1 ALA 14 HB3 0.14 0.04 -0.17 -0.04 1.41 1.39 3k85A1 GLY 15 H 0.05 0.26 0.15 -0.55 8.43 8.34 3k85A1 GLY 15 HA2 0.02 0.28 0.25 -0.51 4.01 4.05 3k85A1 GLY 15 HA3 0.03 0.30 0.71 -0.51 4.01 4.53 3k85A1 GLY 16 H 0.02 0.10 -0.38 -0.55 8.43 7.62 3k85A1 GLY 16 HA2 -0.02 -0.09 0.29 -0.51 4.01 3.67 3k85A1 GLY 16 HA3 -0.01 0.13 0.25 -0.51 4.01 3.87 3k85A1 GLY 17 H -0.06 -0.02 0.18 -0.55 8.43 7.98 3k85A1 GLY 17 HA2 -0.08 -0.03 0.39 -0.51 4.01 3.79 3k85A1 GLY 17 HA3 -0.11 0.33 0.89 -0.51 4.01 4.61 3k85A1 SER 18 H -0.09 0.70 -0.09 -0.55 8.46 8.44 3k85A1 SER 18 HA -0.25 0.12 0.35 -0.75 4.49 3.96 3k85A1 SER 18 HB2 0.16 0.11 0.21 -0.04 3.95 4.39 3k85A1 SER 18 HB3 -0.06 0.01 0.08 -0.04 3.93 3.92 3k85A1 ASP 19 H -0.10 -0.10 -0.51 -0.55 8.40 7.14 3k85A1 ASP 19 HA -0.21 0.25 0.60 -0.75 4.63 4.51 3k85A1 ASP 19 HB2 -1.02 -0.08 0.09 -0.04 2.71 1.66 3k85A1 ASP 19 HB3 -0.50 0.11 -0.04 -0.04 2.70 2.24 3k85A1 VAL 20 H -0.05 0.44 -0.24 -0.55 8.24 7.85 3k85A1 VAL 20 HA -0.03 0.08 0.60 -0.75 4.13 4.02 3k85A1 VAL 20 HB -0.00 0.14 0.11 -0.04 2.12 2.32 3k85A1 VAL 20 HG13 0.02 0.08 -0.10 -0.04 0.97 0.94 3k85A1 VAL 20 HG23 -0.04 -0.06 -0.01 -0.04 0.95 0.80 3k85A1 SER 21 H 0.05 0.22 0.17 -0.55 8.46 8.35 3k85A1 SER 21 HA 0.06 -0.13 0.47 -0.75 4.49 4.14 3k85A1 SER 21 HB2 0.07 0.08 0.10 -0.04 3.95 4.15 3k85A1 SER 21 HB3 0.05 0.03 0.07 -0.04 3.93 4.04 3k85A1 PRO 22 HA 0.03 0.02 0.39 -0.51 4.44 4.37 3k85A1 PRO 22 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 3k85A1 PRO 22 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 3k85A1 PRO 22 HG2 0.07 0.04 0.01 -0.04 2.03 2.11 3k85A1 PRO 22 HG3 0.03 0.07 0.07 -0.04 2.03 2.16 3k85A1 PRO 22 HD2 0.07 0.13 0.36 -0.04 3.68 4.19 3k85A1 PRO 22 HD3 0.04 0.12 0.15 -0.04 3.65 3.92 3k85A1 TYR 23 H 0.19 0.26 -0.10 -0.55 8.29 8.08 3k85A1 TYR 23 HA 0.19 -0.00 0.35 -0.75 4.56 4.35 3k85A1 TYR 23 HB2 0.07 -0.04 0.09 -0.04 3.06 3.13 3k85A1 TYR 23 HB3 0.04 0.22 0.08 -0.04 2.98 3.29 3k85A1 TYR 23 HD2 0.04 0.07 -0.19 -0.04 7.15 7.03 3k85A1 TYR 23 HE2 -0.33 0.13 0.05 -0.04 6.85 6.65 3k85A1 SER 24 H 0.16 0.45 -0.35 -0.55 8.46 8.18 3k85A1 SER 24 HA 0.18 0.16 0.26 -0.75 4.49 4.33 3k85A1 SER 24 HB2 0.10 0.05 -0.00 -0.04 3.95 4.06 3k85A1 SER 24 HB3 0.06 -0.06 -0.38 -0.04 3.93 3.51 3k85A1 ASP 25 H 0.01 0.08 -0.29 -0.55 8.40 7.66 3k85A1 ASP 25 HA -0.02 0.07 0.53 -0.75 4.63 4.46 3k85A1 ASP 25 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 3k85A1 ASP 25 HB3 -0.03 -0.08 0.12 -0.04 2.70 2.68 3k85A1 ILE 26 H -0.15 0.45 -0.07 -0.55 8.25 7.93 3k85A1 ILE 26 HA -0.23 0.08 0.66 -0.75 4.18 3.94 3k85A1 ILE 26 HB -0.56 -0.00 0.10 -0.04 1.89 1.39 3k85A1 ILE 26 HG12 -0.19 -0.00 -0.01 -0.04 1.49 1.24 3k85A1 ILE 26 HG13 -0.14 -0.03 -0.02 -0.04 1.21 0.98 3k85A1 ILE 26 HG23 -0.88 0.00 -0.12 -0.04 0.93 -0.11 3k85A1 ILE 26 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.64 3k85A1 TYR 27 H -0.33 0.41 0.12 -0.55 8.29 7.94 3k85A1 TYR 27 HA -0.11 0.13 0.85 -0.75 4.56 4.67 3k85A1 TYR 27 HB2 -0.79 0.13 0.11 -0.04 3.06 2.47 3k85A1 TYR 27 HB3 -0.09 -0.02 0.11 -0.04 2.98 2.94 3k85A1 TYR 27 HD2 -0.64 0.05 0.07 -0.04 7.15 6.59 3k85A1 TYR 27 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 3k85A1 GLY 28 H -0.04 0.12 -0.07 -0.55 8.43 7.89 3k85A1 GLY 28 HA2 0.05 0.30 0.45 -0.51 4.01 4.29 3k85A1 GLY 28 HA3 0.05 0.03 0.72 -0.51 4.01 4.30 3k85A1 GLY 29 H 0.14 1.03 0.34 -0.55 8.43 9.39 3k85A1 GLY 29 HA2 0.23 0.15 0.93 -0.51 4.01 4.81 3k85A1 GLY 29 HA3 0.22 0.03 0.24 -0.51 4.01 3.99 3k85A1 LEU 30 H 0.09 0.20 0.12 -0.55 8.37 8.24 3k85A1 LEU 30 HA -0.16 0.14 0.79 -0.75 4.35 4.37 3k85A1 LEU 30 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 3k85A1 LEU 30 HB3 -0.14 -0.01 -0.05 -0.04 1.64 1.40 3k85A1 LEU 30 HG 0.02 0.03 -0.53 -0.04 1.64 1.12 3k85A1 LEU 30 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.85 3k85A1 LEU 30 HD23 -0.20 0.02 0.04 -0.04 0.89 0.71 3k85A1 ILE 31 H -0.27 0.28 0.15 -0.55 8.25 7.86 3k85A1 ILE 31 HA -0.00 0.28 1.00 -0.75 4.18 4.70 3k85A1 ILE 31 HB 0.23 -0.01 -0.06 -0.04 1.89 2.01 3k85A1 ILE 31 HG12 0.04 0.12 -0.16 -0.04 1.49 1.45 3k85A1 ILE 31 HG13 0.11 -0.03 -0.54 -0.04 1.21 0.71 3k85A1 ILE 31 HG23 0.07 -0.01 -0.35 -0.04 0.93 0.60 3k85A1 ILE 31 HD13 0.01 -0.07 -0.11 -0.04 0.88 0.67 3k85A1 LEU 32 H 0.04 0.58 0.22 -0.55 8.37 8.67 3k85A1 LEU 32 HA 0.08 0.45 1.14 -0.75 4.35 5.27 3k85A1 LEU 32 HB2 0.20 0.02 -0.01 -0.04 1.64 1.81 3k85A1 LEU 32 HB3 0.10 -0.10 0.15 -0.04 1.64 1.74 3k85A1 LEU 32 HG 0.06 -0.00 -0.22 -0.04 1.64 1.44 3k85A1 LEU 32 HD13 0.16 0.10 -0.04 -0.04 0.93 1.11 3k85A1 LEU 32 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.66 3k85A1 ASN 33 H 0.01 0.55 0.27 -0.55 8.53 8.81 3k85A1 ASN 33 HA -0.02 0.04 0.96 -0.75 4.76 4.98 3k85A1 ASN 33 HB2 -0.01 0.10 0.05 -0.04 2.88 2.97 3k85A1 ASN 33 HB3 0.01 -0.12 -0.09 -0.04 2.79 2.55 3k85A1 ASN 33 HD21 0.08 0.04 -0.17 -0.04 7.03 6.94 3k85A1 ASN 33 HD22 0.05 -0.12 -0.23 -0.04 7.74 7.41 3k85A1 ALA 34 H -0.09 0.42 0.29 -0.55 8.40 8.47 3k85A1 ALA 34 HA -0.27 0.48 0.98 -0.75 4.34 4.77 3k85A1 ALA 34 HB3 -0.98 -0.00 -0.10 -0.04 1.41 0.29 3k85A1 THR 35 H -0.07 0.37 0.22 -0.55 8.28 8.25 3k85A1 THR 35 HA -0.02 0.14 0.74 -0.75 4.39 4.49 3k85A1 THR 35 HB -0.01 0.07 0.11 -0.04 4.32 4.45 3k85A1 THR 35 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3k85A1 ILE 36 H -0.08 0.61 0.33 -0.55 8.25 8.56 3k85A1 ILE 36 HA 0.05 0.11 1.06 -0.75 4.18 4.64 3k85A1 ILE 36 HB 0.04 -0.04 0.02 -0.04 1.89 1.87 3k85A1 ILE 36 HG12 -0.09 0.05 -0.27 -0.04 1.49 1.14 3k85A1 ILE 36 HG13 -0.11 -0.19 -0.19 -0.04 1.21 0.68 3k85A1 ILE 36 HG23 -0.19 0.02 -0.29 -0.04 0.93 0.43 3k85A1 ILE 36 HD13 -0.10 0.02 -0.19 -0.04 0.88 0.57 3k85A1 ASN 37 H 0.00 0.65 0.26 -0.55 8.53 8.90 3k85A1 ASN 37 HA -0.45 0.10 0.33 -0.75 4.76 3.99 3k85A1 ASN 37 HB2 0.16 -0.01 0.19 -0.04 2.88 3.17 3k85A1 ASN 37 HB3 0.08 0.01 0.03 -0.04 2.79 2.88 3k85A1 ASN 37 HD21 0.01 0.01 -0.11 -0.04 7.03 6.91 3k85A1 ASN 37 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 3k85A1 LEU 38 H -0.32 0.39 -0.47 -0.55 8.37 7.42 3k85A1 LEU 38 HA 0.00 0.14 0.84 -0.75 4.35 4.58 3k85A1 LEU 38 HB2 -0.06 -0.05 0.03 -0.04 1.64 1.51 3k85A1 LEU 38 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 3k85A1 LEU 38 HG 0.05 0.06 0.01 -0.04 1.64 1.71 3k85A1 LEU 38 HD13 0.05 0.08 -0.27 -0.04 0.93 0.75 3k85A1 LEU 38 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 3k85A1 TYR 39 H 0.20 0.13 0.11 -0.55 8.29 8.18 3k85A1 TYR 39 HA -0.13 0.35 1.26 -0.75 4.56 5.29 3k85A1 TYR 39 HB2 -0.85 -0.05 -0.09 -0.04 3.06 2.02 3k85A1 TYR 39 HB3 -0.56 0.00 0.08 -0.04 2.98 2.46 3k85A1 TYR 39 HD2 -0.03 -0.01 -0.43 -0.04 7.15 6.64 3k85A1 TYR 39 HE2 0.06 0.07 -0.16 -0.04 6.85 6.77 3k85A1 ALA 40 H -0.15 0.49 0.42 -0.55 8.40 8.60 3k85A1 ALA 40 HA -0.05 0.11 0.96 -0.75 4.34 4.60 3k85A1 ALA 40 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 3k85A1 TYR 41 H -0.07 0.64 0.41 -0.55 8.29 8.71 3k85A1 TYR 41 HA -0.18 0.34 1.25 -0.75 4.56 5.23 3k85A1 TYR 41 HB2 -0.78 -0.09 0.01 -0.04 3.06 2.16 3k85A1 TYR 41 HB3 -0.25 0.04 0.11 -0.04 2.98 2.84 3k85A1 TYR 41 HD2 -0.40 0.09 -0.09 -0.04 7.15 6.70 3k85A1 TYR 41 HE2 0.00 0.02 -0.16 -0.04 6.85 6.68 3k85A1 CYS 42 H -0.10 0.58 0.35 -0.55 8.50 8.78 3k85A1 CYS 42 HA -0.04 0.31 0.82 -0.75 4.58 4.92 3k85A1 CYS 42 HB2 -0.04 -0.00 -0.19 -0.04 2.97 2.70 3k85A1 CYS 42 HB3 -0.11 -0.01 -0.21 -0.04 2.97 2.60 3k85A1 THR 43 H -0.08 0.38 0.36 -0.55 8.28 8.39 3k85A1 THR 43 HA -0.29 0.31 1.14 -0.75 4.39 4.80 3k85A1 THR 43 HB -0.21 0.05 0.15 -0.04 4.32 4.27 3k85A1 THR 43 HG23 -0.04 -0.04 -0.03 -0.04 1.22 1.06 3k85A1 ILE 44 H -0.34 0.77 0.36 -0.55 8.25 8.49 3k85A1 ILE 44 HA -0.23 0.28 1.13 -0.75 4.18 4.61 3k85A1 ILE 44 HB -0.58 0.02 0.06 -0.04 1.89 1.35 3k85A1 ILE 44 HG12 -0.33 0.02 -0.06 -0.04 1.49 1.08 3k85A1 ILE 44 HG13 -0.35 -0.09 -0.45 -0.04 1.21 0.28 3k85A1 ILE 44 HG23 -0.88 -0.00 -0.20 -0.04 0.93 -0.20 3k85A1 ILE 44 HD13 -0.91 -0.01 -0.21 -0.04 0.88 -0.28 3k85A1 GLU 45 H -0.19 0.61 0.34 -0.55 8.60 8.81 3k85A1 GLU 45 HA -0.39 0.16 1.06 -0.75 4.29 4.36 3k85A1 GLU 45 HB2 -0.14 0.10 0.08 -0.04 2.09 2.08 3k85A1 GLU 45 HB3 -0.18 0.04 0.04 -0.04 1.99 1.85 3k85A1 GLU 45 HG2 -0.11 0.05 0.06 -0.04 2.34 2.29 3k85A1 GLU 45 HG3 -0.08 -0.11 0.15 -0.04 2.34 2.25 3k85A1 GLU 46 H -0.51 0.19 0.19 -0.55 8.60 7.92 3k85A1 GLU 46 HA -0.08 0.10 0.69 -0.75 4.29 4.24 3k85A1 GLU 46 HB2 -0.70 0.03 0.13 -0.04 2.09 1.51 3k85A1 GLU 46 HB3 -0.11 -0.01 0.12 -0.04 1.99 1.95 3k85A1 GLU 46 HG2 0.15 0.04 0.06 -0.04 2.34 2.55 3k85A1 GLU 46 HG3 0.42 0.03 0.16 -0.04 2.34 2.91 3k85A1 THR 47 H 0.10 0.76 0.45 -0.55 8.28 9.04 3k85A1 THR 47 HA 0.01 0.17 0.78 -0.75 4.39 4.60 3k85A1 THR 47 HB -0.01 0.13 -0.14 -0.04 4.32 4.25 3k85A1 THR 47 HG23 0.00 -0.03 -0.29 -0.04 1.22 0.87 3k85A1 ASN 48 H 0.03 0.19 0.11 -0.55 8.53 8.31 3k85A1 ASN 48 HA 0.06 0.25 0.91 -0.75 4.76 5.23 3k85A1 ASN 48 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 3k85A1 ASN 48 HB3 0.04 0.03 0.21 -0.04 2.79 3.03 3k85A1 ASN 48 HD21 0.05 0.05 -0.04 -0.04 7.03 7.05 3k85A1 ASN 48 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 3k85A1 SER 49 H 0.01 0.08 -0.25 -0.55 8.46 7.76 3k85A1 SER 49 HA 0.01 0.18 0.55 -0.75 4.49 4.47 3k85A1 SER 49 HB2 -0.01 0.05 0.06 -0.04 3.95 4.01 3k85A1 SER 49 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.91 3k85A1 GLY 50 H 0.02 0.10 -0.21 -0.55 8.43 7.80 3k85A1 GLY 50 HA2 0.03 0.07 0.23 -0.51 4.01 3.83 3k85A1 GLY 50 HA3 0.02 0.15 0.51 -0.51 4.01 4.18 3k85A1 ARG 51 H -0.02 -0.06 -0.18 -0.55 8.46 7.65 3k85A1 ARG 51 HA -0.04 0.20 0.99 -0.75 4.34 4.74 3k85A1 ARG 51 HB2 -0.04 0.02 -0.21 -0.04 1.90 1.63 3k85A1 ARG 51 HB3 -0.07 -0.05 -0.13 -0.04 1.80 1.51 3k85A1 ARG 51 HG2 -0.06 -0.04 -0.10 -0.04 1.67 1.43 3k85A1 ARG 51 HG3 -0.06 -0.02 0.02 -0.04 1.67 1.56 3k85A1 ARG 51 HD2 -0.02 0.10 -0.16 -0.04 3.22 3.09 3k85A1 ARG 51 HD3 -0.02 0.06 -0.15 -0.04 3.22 3.07 3k85A1 ILE 52 H -0.10 0.51 0.20 -0.55 8.25 8.30 3k85A1 ILE 52 HA -0.53 0.22 0.97 -0.75 4.18 4.09 3k85A1 ILE 52 HB -0.49 0.13 -0.02 -0.04 1.89 1.47 3k85A1 ILE 52 HG12 -0.32 -0.07 -0.36 -0.04 1.49 0.69 3k85A1 ILE 52 HG13 -1.31 0.05 -0.11 -0.04 1.21 -0.20 3k85A1 ILE 52 HG23 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3k85A1 ILE 52 HD13 -0.43 -0.00 -0.14 -0.04 0.88 0.28 3k85A1 GLU 53 H -0.26 0.51 0.27 -0.55 8.60 8.57 3k85A1 GLU 53 HA -0.09 0.15 0.97 -0.75 4.29 4.57 3k85A1 GLU 53 HB2 -0.09 -0.06 0.16 -0.04 2.09 2.07 3k85A1 GLU 53 HB3 -0.07 0.03 -0.04 -0.04 1.99 1.87 3k85A1 GLU 53 HG2 -0.09 -0.01 -0.10 -0.04 2.34 2.09 3k85A1 GLU 53 HG3 -0.11 -0.03 -0.13 -0.04 2.34 2.03 3k85A1 ILE 54 H -0.02 0.70 0.35 -0.55 8.25 8.72 3k85A1 ILE 54 HA 0.01 0.26 1.08 -0.75 4.18 4.78 3k85A1 ILE 54 HB 0.11 0.02 0.17 -0.04 1.89 2.15 3k85A1 ILE 54 HG12 0.07 0.02 -0.12 -0.04 1.49 1.42 3k85A1 ILE 54 HG13 0.01 0.02 -0.39 -0.04 1.21 0.80 3k85A1 ILE 54 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.75 3k85A1 ILE 54 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 3k85A1 ASN 55 H 0.01 0.69 0.26 -0.55 8.53 8.95 3k85A1 ASN 55 HA -0.12 0.23 1.03 -0.75 4.76 5.13 3k85A1 ASN 55 HB2 -0.05 0.01 -0.07 -0.04 2.88 2.73 3k85A1 ASN 55 HB3 0.01 -0.01 0.22 -0.04 2.79 2.97 3k85A1 ASN 55 HD21 0.19 0.01 -0.01 -0.04 7.03 7.18 3k85A1 ASN 55 HD22 0.10 -0.00 0.01 -0.04 7.74 7.80 3k85A1 ALA 56 H -0.07 0.60 0.11 -0.55 8.40 8.49 3k85A1 ALA 56 HA 0.09 0.22 1.17 -0.75 4.34 5.07 3k85A1 ALA 56 HB3 0.04 -0.03 0.10 -0.04 1.41 1.49 3k85A1 TYR 57 H 0.31 0.66 0.38 -0.55 8.29 9.10 3k85A1 TYR 57 HA 0.04 0.06 0.43 -0.75 4.56 4.33 3k85A1 TYR 57 HB2 0.13 0.01 0.28 -0.04 3.06 3.45 3k85A1 TYR 57 HB3 0.04 0.03 0.14 -0.04 2.98 3.14 3k85A1 TYR 57 HD2 0.05 0.12 0.09 -0.04 7.15 7.36 3k85A1 TYR 57 HE2 -0.01 0.00 0.00 -0.04 6.85 6.81 3k85A1 ASP 58 H 0.18 0.11 -0.32 -0.55 8.40 7.82 3k85A1 ASP 58 HA 0.12 0.20 0.58 -0.75 4.63 4.77 3k85A1 ASP 58 HB2 0.09 0.08 -0.06 -0.04 2.71 2.78 3k85A1 ASP 58 HB3 0.14 -0.07 -0.01 -0.04 2.70 2.71 3k85A1 ALA 59 H 0.06 0.06 -0.11 -0.55 8.40 7.86 3k85A1 ALA 59 HA 0.04 0.19 0.66 -0.75 4.34 4.47 3k85A1 ALA 59 HB3 0.04 -0.05 0.12 -0.04 1.41 1.47 3k85A1 GLN 60 H 0.03 0.09 -0.65 -0.55 8.47 7.39 3k85A1 GLN 60 HA -0.02 0.04 0.26 -0.75 4.36 3.89 3k85A1 GLN 60 HB2 0.01 0.11 -0.23 -0.04 2.15 2.00 3k85A1 GLN 60 HB3 0.00 -0.04 0.20 -0.04 2.02 2.14 3k85A1 GLN 60 HG2 0.03 -0.02 0.04 -0.04 2.40 2.40 3k85A1 GLN 60 HG3 0.04 0.13 -0.11 -0.04 2.39 2.41 3k85A1 GLN 60 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 3k85A1 GLN 60 HE22 0.03 0.02 0.03 -0.04 7.69 7.73 3k85A1 CYS 61 H -0.05 0.39 -0.02 -0.55 8.50 8.28 3k85A1 CYS 61 HA -0.03 0.21 0.87 -0.75 4.58 4.88 3k85A1 CYS 61 HB2 0.02 0.11 -0.14 -0.04 2.97 2.92 3k85A1 CYS 61 HB3 0.01 -0.15 -0.06 -0.04 2.97 2.73 3k85A1 CYS 62 H -0.05 0.20 -0.01 -0.55 8.50 8.10 3k85A1 CYS 62 HA -0.08 0.44 0.95 -0.75 4.58 5.13 3k85A1 CYS 62 HB2 -0.15 -0.01 -0.16 -0.04 2.97 2.61 3k85A1 CYS 62 HB3 -0.09 -0.01 0.14 -0.04 2.97 2.97 3k85A1 LYS 63 H -0.04 0.31 0.21 -0.55 8.42 8.33 3k85A1 LYS 63 HA -0.17 0.19 1.00 -0.75 4.32 4.58 3k85A1 LYS 63 HB2 -0.15 -0.04 0.01 -0.04 1.87 1.64 3k85A1 LYS 63 HB3 -0.58 0.13 0.04 -0.04 1.79 1.34 3k85A1 LYS 63 HG2 -0.14 0.08 0.00 -0.04 1.46 1.36 3k85A1 LYS 63 HG3 -0.07 -0.19 -0.35 -0.04 1.46 0.81 3k85A1 LYS 63 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.59 3k85A1 LYS 63 HD3 -0.15 0.05 -0.01 -0.04 1.68 1.53 3k85A1 LYS 63 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3k85A1 LYS 63 HE3 -0.06 0.02 0.00 -0.04 2.99 2.92 3k85A1 SER 64 H -0.29 0.19 0.23 -0.55 8.46 8.04 3k85A1 SER 64 HA -0.14 0.16 0.88 -0.75 4.49 4.64 3k85A1 SER 64 HB2 -0.12 -0.01 0.01 -0.04 3.95 3.78 3k85A1 SER 64 HB3 -0.15 0.00 0.07 -0.04 3.93 3.81 3k85A1 TYR 65 H -0.01 0.42 0.26 -0.55 8.29 8.42 3k85A1 TYR 65 HA -0.05 0.13 0.83 -0.75 4.56 4.71 3k85A1 TYR 65 HB2 -0.11 0.06 0.01 -0.04 3.06 2.98 3k85A1 TYR 65 HB3 -0.05 0.07 0.06 -0.04 2.98 3.01 3k85A1 TYR 65 HD2 -0.06 0.05 -0.05 -0.04 7.15 7.06 3k85A1 TYR 65 HE2 -0.03 -0.04 -0.06 -0.04 6.85 6.68 3k85A1 LEU 66 H 0.10 0.13 0.16 -0.55 8.37 8.21 3k85A1 LEU 66 HA 0.01 0.07 0.59 -0.75 4.35 4.27 3k85A1 LEU 66 HB2 0.04 0.06 0.09 -0.04 1.64 1.78 3k85A1 LEU 66 HB3 0.02 0.06 0.11 -0.04 1.64 1.79 3k85A1 LEU 66 HG 0.05 -0.06 0.17 -0.04 1.64 1.77 3k85A1 LEU 66 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 3k85A1 LEU 66 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 3k85A1 SER 67 H 0.00 0.41 0.23 -0.55 8.46 8.55 3k85A1 SER 67 HA -0.01 0.09 0.09 -0.75 4.49 3.91 3k85A1 SER 67 HB2 0.00 -0.10 -0.46 -0.04 3.95 3.35 3k85A1 SER 67 HB3 0.04 -0.00 -0.03 -0.04 3.93 3.90 3k85A1 SER 69 HA 0.10 -0.03 0.17 -0.75 4.49 3.98 3k85A1 SER 69 HB2 0.03 -0.08 0.05 -0.04 3.95 3.92 3k85A1 SER 69 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 3k85A1 GLN 70 H 0.08 0.28 0.17 -0.55 8.47 8.46 3k85A1 GLN 70 HA 0.07 0.16 0.79 -0.75 4.36 4.63 3k85A1 GLN 70 HB2 0.02 -0.04 -0.03 -0.04 2.15 2.06 3k85A1 GLN 70 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.94 3k85A1 GLN 70 HG2 -0.01 -0.00 -0.41 -0.04 2.40 1.93 3k85A1 GLN 70 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 3k85A1 GLN 70 HE21 -0.12 0.10 0.20 -0.04 6.97 7.10 3k85A1 GLN 70 HE22 -0.09 0.64 0.16 -0.04 7.69 8.36 3k85A1 LEU 71 H 0.08 0.23 0.10 -0.55 8.37 8.23 3k85A1 LEU 71 HA -0.03 0.17 0.94 -0.75 4.35 4.68 3k85A1 LEU 71 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 3k85A1 LEU 71 HB3 -0.19 0.02 -0.05 -0.04 1.64 1.38 3k85A1 LEU 71 HG 0.07 0.02 -0.34 -0.04 1.64 1.35 3k85A1 LEU 71 HD13 -0.26 -0.01 -0.10 -0.04 0.93 0.52 3k85A1 LEU 71 HD23 -0.16 0.05 -0.00 -0.04 0.89 0.74 3k85A1 GLU 72 H -0.05 0.15 0.09 -0.55 8.60 8.24 3k85A1 GLU 72 HA -0.02 0.06 0.39 -0.75 4.29 3.96 3k85A1 GLU 72 HB2 -0.01 0.05 -0.07 -0.04 2.09 2.02 3k85A1 GLU 72 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 3k85A1 GLU 72 HG2 -0.02 -0.07 -0.00 -0.04 2.34 2.20 3k85A1 GLU 72 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 3k85A1 ILE 73 H -0.01 0.18 0.12 -0.55 8.25 7.99 3k85A1 ILE 73 HA -0.02 0.05 0.52 -0.75 4.18 3.97 3k85A1 ILE 73 HB -0.01 0.03 0.20 -0.04 1.89 2.07 3k85A1 ILE 73 HG12 -0.01 0.10 0.04 -0.04 1.49 1.58 3k85A1 ILE 73 HG13 -0.01 -0.06 -0.00 -0.04 1.21 1.10 3k85A1 ILE 73 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 3k85A1 ILE 73 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3k85A1 ASP 74 H -0.02 0.41 0.22 -0.55 8.40 8.46 3k85A1 ASP 74 HA 0.01 0.09 0.38 -0.75 4.63 4.36 3k85A1 ASP 74 HB2 0.04 -0.14 0.12 -0.04 2.71 2.69 3k85A1 ASP 74 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 3k85A1 GLY 75 H 0.01 -0.07 -0.04 -0.55 8.43 7.79 3k85A1 GLY 75 HA2 0.01 0.03 0.20 -0.51 4.01 3.73 3k85A1 GLY 75 HA3 0.01 0.25 0.80 -0.51 4.01 4.56 3k85A1 GLU 76 H 0.02 -0.07 0.09 -0.55 8.60 8.10 3k85A1 GLU 76 HA 0.03 0.24 0.90 -0.75 4.29 4.71 3k85A1 GLU 76 HB2 0.08 -0.01 0.05 -0.04 2.09 2.17 3k85A1 GLU 76 HB3 0.06 0.03 -0.02 -0.04 1.99 2.01 3k85A1 GLU 76 HG2 0.03 0.16 -0.26 -0.04 2.34 2.24 3k85A1 GLU 76 HG3 0.04 -0.05 -0.34 -0.04 2.34 1.94 3k85A1 ALA 77 H 0.03 0.28 0.10 -0.55 8.40 8.27 3k85A1 ALA 77 HA 0.04 -0.01 0.31 -0.75 4.34 3.92 3k85A1 ALA 77 HB3 0.05 0.07 0.01 -0.04 1.41 1.50 3k85A1 SER 78 H 0.02 0.15 -0.26 -0.55 8.46 7.83 3k85A1 SER 78 HA 0.01 0.13 0.28 -0.75 4.49 4.16 3k85A1 SER 78 HB2 0.01 -0.03 0.03 -0.04 3.95 3.93 3k85A1 SER 78 HB3 0.01 0.13 -0.05 -0.04 3.93 3.97 3k85A1 LEU 79 H 0.03 0.08 -0.13 -0.55 8.37 7.80 3k85A1 LEU 79 HA 0.03 0.13 0.29 -0.75 4.35 4.04 3k85A1 LEU 79 HB2 0.04 -0.13 0.03 -0.04 1.64 1.55 3k85A1 LEU 79 HB3 0.05 0.09 -0.10 -0.04 1.64 1.64 3k85A1 LEU 79 HG 0.03 0.14 0.00 -0.04 1.64 1.77 3k85A1 LEU 79 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3k85A1 LEU 79 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 3k85A1 ILE 80 H 0.07 0.02 -0.35 -0.55 8.25 7.44 3k85A1 ILE 80 HA 0.16 0.07 0.35 -0.75 4.18 4.01 3k85A1 ILE 80 HB 0.09 0.06 0.04 -0.04 1.89 2.04 3k85A1 ILE 80 HG12 0.13 0.06 -0.08 -0.04 1.49 1.56 3k85A1 ILE 80 HG13 0.09 -0.12 -0.06 -0.04 1.21 1.09 3k85A1 ILE 80 HG23 0.21 0.02 -0.23 -0.04 0.93 0.88 3k85A1 ILE 80 HD13 0.09 0.00 -0.10 -0.04 0.88 0.83 3k85A1 LYS 81 H 0.06 0.50 -0.14 -0.55 8.42 8.28 3k85A1 LYS 81 HA 0.12 0.01 0.40 -0.75 4.32 4.09 3k85A1 LYS 81 HB2 0.01 0.03 0.14 -0.04 1.87 2.01 3k85A1 LYS 81 HB3 0.00 0.04 -0.06 -0.04 1.79 1.73 3k85A1 LYS 81 HG2 -0.11 -0.06 -0.04 -0.04 1.46 1.21 3k85A1 LYS 81 HG3 -0.02 0.04 0.08 -0.04 1.46 1.52 3k85A1 LYS 81 HD2 -0.04 -0.03 -0.14 -0.04 1.69 1.44 3k85A1 LYS 81 HD3 -0.11 0.08 -0.11 -0.04 1.68 1.49 3k85A1 LYS 81 HE2 -0.52 -0.05 -0.03 -0.04 2.99 2.35 3k85A1 LYS 81 HE3 -0.09 -0.06 0.00 -0.04 2.99 2.80 3k85A1 GLY 82 H 0.04 0.95 -0.05 -0.55 8.43 8.82 3k85A1 GLY 82 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 3k85A1 GLY 82 HA3 0.01 0.05 0.23 -0.51 4.01 3.78 3k85A1 VAL 83 H 0.05 0.53 -0.17 -0.55 8.24 8.09 3k85A1 VAL 83 HA -0.05 0.01 0.35 -0.75 4.13 3.68 3k85A1 VAL 83 HB 0.12 0.04 0.08 -0.04 2.12 2.32 3k85A1 VAL 83 HG13 -0.07 -0.02 -0.26 -0.04 0.97 0.58 3k85A1 VAL 83 HG23 0.06 0.06 0.02 -0.04 0.95 1.05 3k85A1 TYR 84 H 0.11 0.68 -0.08 -0.55 8.29 8.45 3k85A1 TYR 84 HA -0.63 -0.01 0.31 -0.75 4.56 3.48 3k85A1 TYR 84 HB2 0.21 -0.03 0.03 -0.04 3.06 3.22 3k85A1 TYR 84 HB3 0.05 0.06 0.10 -0.04 2.98 3.15 3k85A1 TYR 84 HD2 0.14 -0.03 -0.14 -0.04 7.15 7.07 3k85A1 TYR 84 HE2 0.23 -0.00 -0.23 -0.04 6.85 6.80 3k85A1 ASN 85 H 0.01 0.66 -0.22 -0.55 8.53 8.44 3k85A1 ASN 85 HA -0.22 0.11 0.51 -0.75 4.76 4.40 3k85A1 ASN 85 HB2 -0.03 0.10 0.20 -0.04 2.88 3.11 3k85A1 ASN 85 HB3 -0.05 -0.06 0.05 -0.04 2.79 2.69 3k85A1 ASN 85 HD21 0.03 0.33 0.12 -0.04 7.03 7.46 3k85A1 ASN 85 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.63 3k85A1 ARG 86 H -0.10 0.64 0.01 -0.55 8.46 8.46 3k85A1 ARG 86 HA -0.09 -0.04 0.40 -0.75 4.34 3.86 3k85A1 ARG 86 HB2 -0.06 0.14 0.17 -0.04 1.90 2.10 3k85A1 ARG 86 HB3 -0.09 0.07 0.10 -0.04 1.80 1.84 3k85A1 ARG 86 HG2 -0.03 -0.00 -0.03 -0.04 1.67 1.57 3k85A1 ARG 86 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.49 3k85A1 ARG 86 HD2 -0.06 -0.03 0.05 -0.04 3.22 3.14 3k85A1 ARG 86 HD3 -0.04 0.02 0.03 -0.04 3.22 3.18 3k85A1 ILE 87 H -0.24 0.62 -0.22 -0.55 8.25 7.86 3k85A1 ILE 87 HA 0.04 -0.01 0.39 -0.75 4.18 3.84 3k85A1 ILE 87 HB -0.51 0.11 0.02 -0.04 1.89 1.47 3k85A1 ILE 87 HG12 -0.29 0.18 -0.02 -0.04 1.49 1.32 3k85A1 ILE 87 HG13 -0.40 -0.07 -0.10 -0.04 1.21 0.60 3k85A1 ILE 87 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.56 3k85A1 ILE 87 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3k85A1 ILE 88 H -0.36 0.50 -0.17 -0.55 8.25 7.68 3k85A1 ILE 88 HA -0.17 -0.02 0.41 -0.75 4.18 3.65 3k85A1 ILE 88 HB -0.30 0.09 0.24 -0.04 1.89 1.89 3k85A1 ILE 88 HG12 -1.02 0.29 0.14 -0.04 1.49 0.85 3k85A1 ILE 88 HG13 -0.90 0.04 0.01 -0.04 1.21 0.33 3k85A1 ILE 88 HG23 -0.10 0.04 -0.05 -0.04 0.93 0.77 3k85A1 ILE 88 HD13 -0.18 -0.04 -0.12 -0.04 0.88 0.50 3k85A1 ARG 89 H -0.14 0.57 -0.13 -0.55 8.46 8.21 3k85A1 ARG 89 HA -0.08 0.05 0.48 -0.75 4.34 4.03 3k85A1 ARG 89 HB2 -0.10 0.05 0.19 -0.04 1.90 1.99 3k85A1 ARG 89 HB3 -0.08 -0.06 -0.02 -0.04 1.80 1.59 3k85A1 ARG 89 HG2 -0.07 -0.02 -0.01 -0.04 1.67 1.52 3k85A1 ARG 89 HG3 -0.09 0.18 -0.01 -0.04 1.67 1.71 3k85A1 ARG 89 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 3k85A1 ARG 89 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 3k85A1 ASP 90 H -0.14 0.67 0.11 -0.55 8.40 8.50 3k85A1 ASP 90 HA -0.24 -0.03 0.36 -0.75 4.63 3.97 3k85A1 ASP 90 HB2 -0.24 0.12 0.13 -0.04 2.71 2.67 3k85A1 ASP 90 HB3 -0.70 -0.04 -0.02 -0.04 2.70 1.89 3k85A1 TYR 91 H -0.07 0.37 -0.51 -0.55 8.29 7.53 3k85A1 TYR 91 HA -0.06 0.15 0.89 -0.75 4.56 4.78 3k85A1 TYR 91 HB2 -0.11 0.17 0.03 -0.04 3.06 3.11 3k85A1 TYR 91 HB3 -0.08 -0.04 0.08 -0.04 2.98 2.90 3k85A1 TYR 91 HD2 -0.08 0.10 0.01 -0.04 7.15 7.13 3k85A1 TYR 91 HE2 -0.05 -0.04 -0.08 -0.04 6.85 6.64 3k85A1 ARG 92 H -0.07 0.40 -0.29 -0.55 8.46 7.95 3k85A1 ARG 92 HA -0.04 0.06 0.40 -0.75 4.34 4.00 3k85A1 ARG 92 HB2 -0.02 0.07 0.04 -0.04 1.90 1.95 3k85A1 ARG 92 HB3 -0.02 -0.10 0.16 -0.04 1.80 1.79 3k85A1 ARG 92 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 3k85A1 ARG 92 HG3 -0.07 0.07 -0.25 -0.04 1.67 1.38 3k85A1 ARG 92 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.05 3k85A1 ARG 92 HD3 -0.03 -0.00 -0.08 -0.04 3.22 3.07 3k85A1 LEU 93 H -0.03 0.38 0.02 -0.55 8.37 8.19 3k85A1 LEU 93 HA -0.01 0.11 0.75 -0.75 4.35 4.44 3k85A1 LEU 93 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.49 3k85A1 LEU 93 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 3k85A1 LEU 93 HG 0.04 -0.06 -0.28 -0.04 1.64 1.30 3k85A1 LEU 93 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.63 3k85A1 LEU 93 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 3k85A1 GLU 94 H 0.00 0.05 0.14 -0.55 8.60 8.24 3k85A1 GLU 94 HA 0.02 0.08 0.46 -0.75 4.29 4.10 3k85A1 GLU 94 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 3k85A1 GLU 94 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 3k85A1 GLU 94 HG2 0.01 0.00 0.04 -0.04 2.34 2.36 3k85A1 GLU 94 HG3 0.01 0.00 0.09 -0.04 2.34 2.40 3k85A1 PRO 95 HA 0.19 0.05 0.29 -0.51 4.44 4.46 3k85A1 PRO 95 HB2 0.09 -0.06 -0.09 -0.04 2.28 2.18 3k85A1 PRO 95 HB3 0.12 0.05 -0.42 -0.04 2.02 1.73 3k85A1 PRO 95 HG2 0.06 -0.01 0.03 -0.04 2.03 2.07 3k85A1 PRO 95 HG3 0.07 0.13 0.03 -0.04 2.03 2.22 3k85A1 PRO 95 HD2 0.05 0.03 0.15 -0.04 3.68 3.87 3k85A1 PRO 95 HD3 0.04 0.13 0.21 -0.04 3.65 3.98 3k85A1 LYS 96 H 0.41 0.13 0.10 -0.55 8.42 8.51 3k85A1 LYS 96 HA 0.28 0.21 0.97 -0.75 4.32 5.02 3k85A1 LYS 96 HB2 0.63 0.03 -0.00 -0.04 1.87 2.49 3k85A1 LYS 96 HB3 0.80 -0.07 -0.17 -0.04 1.79 2.31 3k85A1 LYS 96 HG2 0.44 -0.04 -0.09 -0.04 1.46 1.73 3k85A1 LYS 96 HG3 0.39 -0.05 0.03 -0.04 1.46 1.79 3k85A1 LYS 96 HD2 0.15 0.25 -0.32 -0.04 1.69 1.73 3k85A1 LYS 96 HD3 0.12 -0.00 -0.13 -0.04 1.68 1.62 3k85A1 LYS 96 HE2 -0.24 -0.04 -0.07 -0.04 2.99 2.60 3k85A1 LYS 96 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 3k85A1 SER 97 H 0.32 0.24 0.16 -0.55 8.46 8.63 3k85A1 SER 97 HA 0.01 0.30 0.86 -0.75 4.49 4.90 3k85A1 SER 97 HB2 0.08 0.01 -0.06 -0.04 3.95 3.95 3k85A1 SER 97 HB3 0.12 0.26 0.30 -0.04 3.93 4.57 3k85A1 PHE 98 H -0.40 0.37 0.37 -0.55 8.34 8.12 3k85A1 PHE 98 HA -0.05 0.06 0.76 -0.75 4.62 4.63 3k85A1 PHE 98 HB2 -0.19 0.08 -0.06 -0.04 3.15 2.94 3k85A1 PHE 98 HB3 0.02 0.06 -0.29 -0.04 3.06 2.81 3k85A1 PHE 98 HD2 0.05 -0.01 -0.59 -0.04 7.28 6.69 3k85A1 PHE 98 HE2 -0.04 0.01 -0.20 -0.04 7.38 7.11 3k85A1 PHE 98 HZ -0.10 -0.00 -0.16 -0.04 7.32 7.01 3k85A1 LYS 99 H 0.05 0.71 0.36 -0.55 8.42 8.98 3k85A1 LYS 99 HA -0.08 0.12 0.96 -0.75 4.32 4.57 3k85A1 LYS 99 HB2 -0.05 -0.04 0.02 -0.04 1.87 1.77 3k85A1 LYS 99 HB3 -0.04 0.00 0.15 -0.04 1.79 1.86 3k85A1 LYS 99 HG2 -0.02 0.03 -0.10 -0.04 1.46 1.32 3k85A1 LYS 99 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.34 3k85A1 LYS 99 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 3k85A1 LYS 99 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 3k85A1 LYS 99 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.88 3k85A1 LYS 99 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 3k85A1 ILE 100 H 0.02 0.63 0.33 -0.55 8.25 8.68 3k85A1 ILE 100 HA 0.00 0.36 1.13 -0.75 4.18 4.92 3k85A1 ILE 100 HB 0.30 0.01 -0.15 -0.04 1.89 2.02 3k85A1 ILE 100 HG12 0.05 -0.05 -0.33 -0.04 1.49 1.11 3k85A1 ILE 100 HG13 -0.07 0.12 -0.01 -0.04 1.21 1.21 3k85A1 ILE 100 HG23 0.20 -0.00 0.01 -0.04 0.93 1.10 3k85A1 ILE 100 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.74 3k85A1 THR 101 H -0.01 0.58 0.38 -0.55 8.28 8.69 3k85A1 THR 101 HA 0.09 0.23 1.09 -0.75 4.39 5.05 3k85A1 THR 101 HB 0.06 -0.04 0.14 -0.04 4.32 4.43 3k85A1 THR 101 HG23 0.26 0.02 -0.02 -0.04 1.22 1.44 3k85A1 THR 102 H 0.22 0.60 0.48 -0.55 8.28 9.04 3k85A1 THR 102 HA 0.10 0.36 1.08 -0.75 4.39 5.18 3k85A1 THR 102 HB 0.11 -0.16 0.06 -0.04 4.32 4.28 3k85A1 THR 102 HG23 0.09 -0.02 -0.15 -0.04 1.22 1.11 3k85A1 TYR 103 H 0.03 0.59 0.34 -0.55 8.29 8.70 3k85A1 TYR 103 HA 0.16 -0.09 0.54 -0.75 4.56 4.42 3k85A1 TYR 103 HB2 0.04 0.07 0.15 -0.04 3.06 3.27 3k85A1 TYR 103 HB3 0.08 0.02 -0.09 -0.04 2.98 2.95 3k85A1 TYR 103 HD2 -0.01 0.05 -0.25 -0.04 7.15 6.90 3k85A1 TYR 103 HE2 -0.28 0.02 -0.13 -0.04 6.85 6.42 3k85A1 ASN 104 H 0.27 0.20 0.18 -0.55 8.53 8.64 3k85A1 ASN 104 HA 0.13 0.26 1.06 -0.75 4.76 5.45 3k85A1 ASN 104 HB2 0.10 -0.10 -0.04 -0.04 2.88 2.80 3k85A1 ASN 104 HB3 0.11 0.10 0.03 -0.04 2.79 3.00 3k85A1 ASN 104 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 3k85A1 ASN 104 HD22 0.04 -0.07 -0.04 -0.04 7.74 7.63 3k85A1 ASP 105 H 0.15 0.49 0.26 -0.55 8.40 8.75 3k85A1 ASP 105 HA 0.19 0.15 0.77 -0.75 4.63 4.98 3k85A1 ASP 105 HB2 0.14 -0.02 0.12 -0.04 2.71 2.90 3k85A1 ASP 105 HB3 0.13 0.04 0.19 -0.04 2.70 3.03 3k85A1 ALA 106 H 0.08 0.08 -0.18 -0.55 8.40 7.84 3k85A1 ALA 106 HA 0.01 0.23 0.73 -0.75 4.34 4.56 3k85A1 ALA 106 HB3 0.04 0.00 -0.08 -0.04 1.41 1.33 3k85A1 PRO 107 HA 0.05 0.10 0.39 -0.51 4.44 4.47 3k85A1 PRO 107 HB2 0.05 -0.09 0.10 -0.04 2.28 2.30 3k85A1 PRO 107 HB3 0.03 0.09 0.12 -0.04 2.02 2.22 3k85A1 PRO 107 HG2 0.07 -0.07 0.02 -0.04 2.03 2.01 3k85A1 PRO 107 HG3 0.03 0.13 0.08 -0.04 2.03 2.23 3k85A1 PRO 107 HD2 -0.04 0.14 0.21 -0.04 3.68 3.95 3k85A1 PRO 107 HD3 0.01 0.20 0.11 -0.04 3.65 3.92 3k85A1 ALA 108 H 0.04 0.14 0.14 -0.55 8.40 8.17 3k85A1 ALA 108 HA 0.03 0.05 0.36 -0.75 4.34 4.03 3k85A1 ALA 108 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 3k85A1 GLY 109 H 0.04 0.05 -0.03 -0.55 8.43 7.95 3k85A1 GLY 109 HA2 0.02 0.07 0.49 -0.51 4.01 4.07 3k85A1 GLY 109 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 3k85A1 SER 110 H 0.10 0.06 -0.02 -0.55 8.46 8.05 3k85A1 SER 110 HA 0.28 0.16 0.40 -0.75 4.49 4.57 3k85A1 SER 110 HB2 0.01 -0.13 -0.15 -0.04 3.95 3.64 3k85A1 SER 110 HB3 0.10 0.01 -0.03 -0.04 3.93 3.98 3k85A1 GLY 111 H -0.11 -0.10 0.47 -0.55 8.43 8.15 3k85A1 GLY 111 HA2 -0.17 -0.05 0.37 -0.51 4.01 3.65 3k85A1 GLY 111 HA3 -0.38 0.33 0.74 -0.51 4.01 4.19 3k85A1 LEU 112 H -0.16 -0.09 0.21 -0.55 8.37 7.78 3k85A1 LEU 112 HA -0.23 0.40 0.89 -0.75 4.35 4.65 3k85A1 LEU 112 HB2 -0.07 -0.07 -0.01 -0.04 1.64 1.45 3k85A1 LEU 112 HB3 -0.09 -0.03 0.17 -0.04 1.64 1.65 3k85A1 LEU 112 HG -0.38 -0.04 -0.42 -0.04 1.64 0.76 3k85A1 LEU 112 HD13 0.24 0.00 -0.11 -0.04 0.93 1.02 3k85A1 LEU 112 HD23 -0.18 0.05 -0.11 -0.04 0.89 0.61 3k85A1 GLY 113 H -0.09 0.09 0.04 -0.55 8.43 7.92 3k85A1 GLY 113 HA2 -0.03 0.00 0.27 -0.51 4.01 3.74 3k85A1 GLY 113 HA3 -0.03 0.12 0.43 -0.51 4.01 4.02 3k85A1 THR 114 H -0.03 0.06 -0.05 -0.55 8.28 7.71 3k85A1 THR 114 HA -0.00 0.10 0.19 -0.75 4.39 3.92 3k85A1 THR 114 HB 0.01 0.01 0.08 -0.04 4.32 4.38 3k85A1 THR 114 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 3k85A1 SER 115 H 0.00 0.09 -0.14 -0.55 8.46 7.86 3k85A1 SER 115 HA 0.02 0.06 0.34 -0.75 4.49 4.15 3k85A1 SER 115 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 3k85A1 SER 115 HB3 0.00 -0.08 0.03 -0.04 3.93 3.84 3k85A1 SER 116 H 0.01 -0.01 -0.23 -0.55 8.46 7.69 3k85A1 SER 116 HA 0.02 0.06 0.30 -0.75 4.49 4.11 3k85A1 SER 116 HB2 0.02 0.07 -0.14 -0.04 3.95 3.86 3k85A1 SER 116 HB3 0.04 -0.03 -0.27 -0.04 3.93 3.63 3k85A1 THR 117 H 0.01 0.54 -0.30 -0.55 8.28 7.97 3k85A1 THR 117 HA 0.01 0.01 0.19 -0.75 4.39 3.84 3k85A1 THR 117 HB -0.00 0.12 0.01 -0.04 4.32 4.40 3k85A1 THR 117 HG23 -0.02 -0.05 -0.20 -0.04 1.22 0.91 3k85A1 VAL 119 HA 0.04 -0.13 0.23 -0.75 4.13 3.52 3k85A1 VAL 119 HB 0.02 0.10 0.05 -0.04 2.12 2.25 3k85A1 VAL 119 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 3k85A1 VAL 119 HG23 0.02 0.03 -0.00 -0.04 0.95 0.95 3k85A1 VAL 120 H 0.01 0.72 -0.76 -0.55 8.24 7.66 3k85A1 VAL 120 HA 0.01 -0.02 0.34 -0.75 4.13 3.71 3k85A1 VAL 120 HB 0.00 0.18 0.10 -0.04 2.12 2.36 3k85A1 VAL 120 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.63 3k85A1 VAL 120 HG23 0.00 0.08 -0.01 -0.04 0.95 0.98 3k85A1 CYS 121 H -0.00 0.74 0.23 -0.55 8.50 8.92 3k85A1 CYS 121 HA -0.04 0.03 0.19 -0.75 4.58 4.02 3k85A1 CYS 121 HB2 -0.05 0.08 -0.01 -0.04 2.97 2.95 3k85A1 CYS 121 HB3 -0.02 -0.04 -0.20 -0.04 2.97 2.67 3k85A1 ILE 122 H 0.03 0.18 -0.40 -0.55 8.25 7.52 3k85A1 ILE 122 HA 0.02 0.00 0.24 -0.75 4.18 3.69 3k85A1 ILE 122 HB 0.11 0.16 -0.00 -0.04 1.89 2.12 3k85A1 ILE 122 HG12 0.06 -0.02 -0.12 -0.04 1.49 1.38 3k85A1 ILE 122 HG13 0.04 0.02 -0.14 -0.04 1.21 1.09 3k85A1 ILE 122 HG23 0.31 -0.01 -0.17 -0.04 0.93 1.01 3k85A1 ILE 122 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.73 3k85A1 LEU 123 H 0.08 0.71 -0.22 -0.55 8.37 8.39 3k85A1 LEU 123 HA 0.18 -0.03 0.32 -0.75 4.35 4.07 3k85A1 LEU 123 HB2 0.04 0.18 0.18 -0.04 1.64 2.00 3k85A1 LEU 123 HB3 0.04 -0.04 -0.09 -0.04 1.64 1.50 3k85A1 LEU 123 HG 0.05 -0.02 -0.04 -0.04 1.64 1.59 3k85A1 LEU 123 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 3k85A1 LEU 123 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 3k85A1 LYS 124 H 0.02 0.73 -0.20 -0.55 8.42 8.43 3k85A1 LYS 124 HA 0.02 -0.01 0.31 -0.75 4.32 3.88 3k85A1 LYS 124 HB2 -0.02 0.14 0.05 -0.04 1.87 2.00 3k85A1 LYS 124 HB3 -0.03 -0.04 -0.22 -0.04 1.79 1.46 3k85A1 LYS 124 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.31 3k85A1 LYS 124 HG3 0.00 -0.02 -0.33 -0.04 1.46 1.07 3k85A1 LYS 124 HD2 0.03 -0.10 -0.09 -0.04 1.69 1.49 3k85A1 LYS 124 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 3k85A1 LYS 124 HE2 0.05 0.16 -0.06 -0.04 2.99 3.11 3k85A1 LYS 124 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 3k85A1 ALA 125 H -0.03 0.50 -0.33 -0.55 8.40 7.99 3k85A1 ALA 125 HA -0.15 0.03 0.25 -0.75 4.34 3.72 3k85A1 ALA 125 HB3 -0.24 0.02 -0.08 -0.04 1.41 1.06 3k85A1 PHE 126 H 0.11 0.55 -0.16 -0.55 8.34 8.28 3k85A1 PHE 126 HA 0.21 -0.02 0.34 -0.75 4.62 4.39 3k85A1 PHE 126 HB2 0.00 0.11 0.10 -0.04 3.15 3.32 3k85A1 PHE 126 HB3 -0.04 -0.02 -0.10 -0.04 3.06 2.87 3k85A1 PHE 126 HD2 0.04 0.07 -0.14 -0.04 7.28 7.21 3k85A1 PHE 126 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 3k85A1 PHE 126 HZ 0.10 -0.03 -0.11 -0.04 7.32 7.23 3k85A1 ILE 127 H 0.11 0.80 -0.11 -0.55 8.25 8.49 3k85A1 ILE 127 HA -0.03 -0.08 0.30 -0.75 4.18 3.62 3k85A1 ILE 127 HB 0.02 0.06 0.10 -0.04 1.89 2.04 3k85A1 ILE 127 HG12 -0.01 -0.09 -0.06 -0.04 1.49 1.28 3k85A1 ILE 127 HG13 0.05 0.26 -0.01 -0.04 1.21 1.46 3k85A1 ILE 127 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 3k85A1 ILE 127 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 3k85A1 GLU 128 H 0.03 0.68 -0.15 -0.55 8.60 8.61 3k85A1 GLU 128 HA 0.03 -0.02 0.38 -0.75 4.29 3.93 3k85A1 GLU 128 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 3k85A1 GLU 128 HB3 -0.03 0.10 0.13 -0.04 1.99 2.15 3k85A1 GLU 128 HG2 -0.05 -0.06 -0.15 -0.04 2.34 2.03 3k85A1 GLU 128 HG3 -0.01 0.02 -0.25 -0.04 2.34 2.06 3k85A1 TRP 129 H 0.17 0.68 -0.15 -0.55 7.97 8.12 3k85A1 TRP 129 HA -0.11 -0.04 0.40 -0.75 4.62 4.11 3k85A1 TRP 129 HB2 -0.24 -0.03 0.06 -0.04 3.23 2.98 3k85A1 TRP 129 HB3 -0.15 0.07 0.25 -0.04 3.23 3.36 3k85A1 TRP 129 HD1 -0.47 -0.05 -0.11 -0.04 7.22 6.55 3k85A1 TRP 129 HE1 -0.21 -0.04 -0.14 -0.04 10.20 9.76 3k85A1 TRP 129 HE3 -0.07 0.07 0.11 -0.04 7.59 7.65 3k85A1 TRP 129 HZ2 0.04 -0.02 -0.03 -0.04 7.44 7.38 3k85A1 TRP 129 HZ3 -0.02 -0.00 0.02 -0.04 7.13 7.09 3k85A1 TRP 129 HH2 0.01 -0.03 0.01 -0.04 7.19 7.15 3k85A1 LEU 130 H -0.06 0.90 -0.01 -0.55 8.37 8.66 3k85A1 LEU 130 HA -0.43 0.16 0.74 -0.75 4.35 4.06 3k85A1 LEU 130 HB2 -0.31 -0.02 0.00 -0.04 1.64 1.27 3k85A1 LEU 130 HB3 -0.42 -0.03 0.09 -0.04 1.64 1.24 3k85A1 LEU 130 HG -0.67 0.02 -0.02 -0.04 1.64 0.93 3k85A1 LEU 130 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.60 3k85A1 LEU 130 HD23 -1.53 0.00 -0.16 -0.04 0.89 -0.84 3k85A1 SER 131 H -0.04 0.34 -0.47 -0.55 8.46 7.75 3k85A1 SER 131 HA -0.03 0.05 0.31 -0.75 4.49 4.07 3k85A1 SER 131 HB2 -0.07 0.05 -0.09 -0.04 3.95 3.79 3k85A1 SER 131 HB3 -0.03 -0.09 0.16 -0.04 3.93 3.92 3k85A1 LEU 132 H -0.12 0.22 -0.16 -0.55 8.37 7.76 3k85A1 LEU 132 HA -0.27 0.18 0.48 -0.75 4.35 3.99 3k85A1 LEU 132 HB2 -0.15 -0.11 0.00 -0.04 1.64 1.34 3k85A1 LEU 132 HB3 -0.39 -0.01 -0.08 -0.04 1.64 1.11 3k85A1 LEU 132 HG -0.24 0.02 -0.19 -0.04 1.64 1.19 3k85A1 LEU 132 HD13 -0.20 -0.03 -0.21 -0.04 0.93 0.45 3k85A1 LEU 132 HD23 -0.88 0.04 -0.10 -0.04 0.89 -0.09 3k85A1 PRO 133 HA 0.00 0.11 0.47 -0.51 4.44 4.51 3k85A1 PRO 133 HB2 0.04 -0.05 0.20 -0.04 2.28 2.43 3k85A1 PRO 133 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 3k85A1 PRO 133 HG2 0.15 -0.01 0.05 -0.04 2.03 2.17 3k85A1 PRO 133 HG3 0.10 0.03 0.09 -0.04 2.03 2.21 3k85A1 PRO 133 HD2 -0.18 0.08 0.14 -0.04 3.68 3.68 3k85A1 PRO 133 HD3 -0.07 0.24 0.21 -0.04 3.65 3.99 3k85A1 LEU 134 H -0.00 0.59 -0.23 -0.55 8.37 8.18 3k85A1 LEU 134 HA 0.05 0.09 0.94 -0.75 4.35 4.67 3k85A1 LEU 134 HB2 0.01 0.04 -0.04 -0.04 1.64 1.61 3k85A1 LEU 134 HB3 0.03 -0.03 -0.17 -0.04 1.64 1.43 3k85A1 LEU 134 HG 0.11 -0.02 -0.44 -0.04 1.64 1.25 3k85A1 LEU 134 HD13 0.10 0.00 -0.16 -0.04 0.93 0.83 3k85A1 LEU 134 HD23 0.10 0.02 -0.14 -0.04 0.89 0.83 3k85A1 GLY 135 H 0.04 0.06 0.06 -0.55 8.43 8.04 3k85A1 GLY 135 HA2 -0.02 0.30 0.70 -0.51 4.01 4.48 3k85A1 GLY 135 HA3 0.02 -0.00 0.32 -0.51 4.01 3.84 3k85A1 ASP 136 H -0.12 0.20 0.13 -0.55 8.40 8.06 3k85A1 ASP 136 HA -0.36 0.16 0.30 -0.75 4.63 3.98 3k85A1 ASP 136 HB2 -0.49 -0.12 0.17 -0.04 2.71 2.23 3k85A1 ASP 136 HB3 -2.11 0.05 -0.05 -0.04 2.70 0.55 3k85A1 TYR 137 H 0.14 0.13 -0.03 -0.55 8.29 7.98 3k85A1 TYR 137 HA 0.37 0.07 0.35 -0.75 4.56 4.59 3k85A1 TYR 137 HB2 0.13 -0.04 0.10 -0.04 3.06 3.21 3k85A1 TYR 137 HB3 0.17 0.06 -0.03 -0.04 2.98 3.13 3k85A1 TYR 137 HD2 0.27 -0.03 0.04 -0.04 7.15 7.38 3k85A1 TYR 137 HE2 0.08 0.07 -0.04 -0.04 6.85 6.92 3k85A1 GLU 138 H 0.15 0.03 -0.30 -0.55 8.60 7.93 3k85A1 GLU 138 HA 0.11 0.05 0.36 -0.75 4.29 4.06 3k85A1 GLU 138 HB2 0.06 -0.03 0.07 -0.04 2.09 2.14 3k85A1 GLU 138 HB3 0.07 0.07 -0.00 -0.04 1.99 2.08 3k85A1 GLU 138 HG2 0.07 0.15 0.07 -0.04 2.34 2.59 3k85A1 GLU 138 HG3 0.08 0.03 0.02 -0.04 2.34 2.44 3k85A1 THR 139 H -0.01 0.71 -0.21 -0.55 8.28 8.23 3k85A1 THR 139 HA 0.00 0.01 0.34 -0.75 4.39 3.99 3k85A1 THR 139 HB -0.09 0.11 0.05 -0.04 4.32 4.35 3k85A1 THR 139 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 3k85A1 SER 140 H -0.10 0.61 -0.10 -0.55 8.46 8.32 3k85A1 SER 140 HA -0.18 0.06 0.29 -0.75 4.49 3.89 3k85A1 SER 140 HB2 -0.73 0.07 0.03 -0.04 3.95 3.28 3k85A1 SER 140 HB3 -1.34 -0.13 -0.23 -0.04 3.93 2.19 3k85A1 ARG 141 H -0.03 0.55 -0.13 -0.55 8.46 8.30 3k85A1 ARG 141 HA 0.11 -0.01 0.37 -0.75 4.34 4.05 3k85A1 ARG 141 HB2 0.19 -0.01 0.06 -0.04 1.90 2.10 3k85A1 ARG 141 HB3 0.11 0.15 0.15 -0.04 1.80 2.18 3k85A1 ARG 141 HG2 0.09 0.01 -0.35 -0.04 1.67 1.39 3k85A1 ARG 141 HG3 0.12 -0.03 -0.05 -0.04 1.67 1.67 3k85A1 ARG 141 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.25 3k85A1 ARG 141 HD3 0.09 0.00 -0.02 -0.04 3.22 3.26 3k85A1 LEU 142 H 0.04 0.67 -0.18 -0.55 8.37 8.34 3k85A1 LEU 142 HA 0.05 0.00 0.39 -0.75 4.35 4.04 3k85A1 LEU 142 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 3k85A1 LEU 142 HB3 0.03 0.10 0.08 -0.04 1.64 1.80 3k85A1 LEU 142 HG 0.01 -0.04 -0.23 -0.04 1.64 1.35 3k85A1 LEU 142 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 3k85A1 LEU 142 HD23 0.05 0.00 -0.11 -0.04 0.89 0.80 3k85A1 ALA 143 H 0.01 0.54 -0.37 -0.55 8.40 8.03 3k85A1 ALA 143 HA 0.02 0.00 0.38 -0.75 4.34 3.98 3k85A1 ALA 143 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 3k85A1 TYR 144 H 0.15 0.59 -0.10 -0.55 8.29 8.37 3k85A1 TYR 144 HA 0.01 -0.02 0.40 -0.75 4.56 4.20 3k85A1 TYR 144 HB2 0.05 -0.02 0.08 -0.04 3.06 3.13 3k85A1 TYR 144 HB3 0.05 0.15 0.12 -0.04 2.98 3.26 3k85A1 TYR 144 HD2 0.05 -0.01 -0.08 -0.04 7.15 7.08 3k85A1 TYR 144 HE2 0.02 0.14 -0.11 -0.04 6.85 6.86 3k85A1 GLU 145 H 0.12 0.53 -0.28 -0.55 8.60 8.42 3k85A1 GLU 145 HA -0.03 0.01 0.46 -0.75 4.29 3.97 3k85A1 GLU 145 HB2 0.06 0.14 0.15 -0.04 2.09 2.40 3k85A1 GLU 145 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.90 3k85A1 GLU 145 HG2 0.08 -0.06 0.01 -0.04 2.34 2.33 3k85A1 GLU 145 HG3 0.19 0.03 -0.01 -0.04 2.34 2.51 3k85A1 ILE 146 H -0.00 0.55 -0.15 -0.55 8.25 8.10 3k85A1 ILE 146 HA -0.03 -0.00 0.40 -0.75 4.18 3.79 3k85A1 ILE 146 HB -0.01 0.07 0.10 -0.04 1.89 2.01 3k85A1 ILE 146 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.36 3k85A1 ILE 146 HG13 -0.01 0.20 0.07 -0.04 1.21 1.43 3k85A1 ILE 146 HG23 -0.01 -0.02 -0.29 -0.04 0.93 0.57 3k85A1 ILE 146 HD13 -0.01 -0.03 -0.12 -0.04 0.88 0.68 3k85A1 GLU 147 H -0.05 0.54 -0.17 -0.55 8.60 8.38 3k85A1 GLU 147 HA -0.04 -0.01 0.36 -0.75 4.29 3.84 3k85A1 GLU 147 HB2 -0.02 -0.02 0.00 -0.04 2.09 2.01 3k85A1 GLU 147 HB3 -0.07 0.11 0.10 -0.04 1.99 2.09 3k85A1 GLU 147 HG2 -0.08 0.11 -0.36 -0.04 2.34 1.97 3k85A1 GLU 147 HG3 -0.04 -0.07 -0.14 -0.04 2.34 2.05 3k85A1 ARG 148 H -0.26 0.56 -0.07 -0.55 8.46 8.14 3k85A1 ARG 148 HA -0.18 0.50 0.43 -0.75 4.34 4.35 3k85A1 ARG 148 HB2 -0.73 0.12 0.11 -0.04 1.90 1.36 3k85A1 ARG 148 HB3 -0.42 -0.07 -0.00 -0.04 1.80 1.26 3k85A1 ARG 148 HG2 -0.47 -0.13 -0.01 -0.04 1.67 1.02 3k85A1 ARG 148 HG3 -1.76 -0.07 -0.01 -0.04 1.67 -0.20 3k85A1 ARG 148 HD2 -0.15 0.06 -0.07 -0.04 3.22 3.03 3k85A1 ARG 148 HD3 -0.19 0.29 0.03 -0.04 3.22 3.31 3k85A1 LYS 149 H -0.13 0.36 -0.15 -0.55 8.42 7.94 3k85A1 LYS 149 HA -0.06 0.17 0.80 -0.75 4.32 4.48 3k85A1 LYS 149 HB2 -0.04 0.03 0.23 -0.04 1.87 2.05 3k85A1 LYS 149 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.72 3k85A1 LYS 149 HG2 -0.07 0.01 0.07 -0.04 1.46 1.43 3k85A1 LYS 149 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 3k85A1 LYS 149 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.58 3k85A1 LYS 149 HD3 -0.07 0.05 -0.27 -0.04 1.68 1.36 3k85A1 LYS 149 HE2 0.06 0.00 -0.08 -0.04 2.99 2.93 3k85A1 LYS 149 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.95 3k85A1 ASP 150 H -0.04 0.40 0.17 -0.55 8.40 8.38 3k85A1 ASP 150 HA -0.03 -0.02 0.35 -0.75 4.63 4.19 3k85A1 ASP 150 HB2 -0.03 0.26 0.28 -0.04 2.71 3.18 3k85A1 ASP 150 HB3 -0.03 -0.06 0.06 -0.04 2.70 2.63 3k85A1 LEU 151 H -0.05 0.22 -0.53 -0.55 8.37 7.47 3k85A1 LEU 151 HA -0.02 0.14 0.91 -0.75 4.35 4.63 3k85A1 LEU 151 HB2 -0.03 0.23 0.10 -0.04 1.64 1.90 3k85A1 LEU 151 HB3 -0.02 -0.13 0.13 -0.04 1.64 1.57 3k85A1 LEU 151 HG -0.02 0.11 -0.23 -0.04 1.64 1.45 3k85A1 LEU 151 HD13 -0.01 -0.05 -0.18 -0.04 0.93 0.65 3k85A1 LEU 151 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.77 3k85A1 GLY 152 H -0.05 0.35 -0.44 -0.55 8.43 7.75 3k85A1 GLY 152 HA2 -0.04 0.11 0.36 -0.51 4.01 3.93 3k85A1 GLY 152 HA3 -0.03 -0.06 0.31 -0.51 4.01 3.73 3k85A1 LEU 153 H -0.04 0.11 -0.75 -0.55 8.37 7.15 3k85A1 LEU 153 HA -0.03 -0.09 0.38 -0.75 4.35 3.87 3k85A1 LEU 153 HB2 -0.05 0.05 -0.14 -0.04 1.64 1.45 3k85A1 LEU 153 HB3 -0.03 -0.05 -0.02 -0.04 1.64 1.50 3k85A1 LEU 153 HG -0.02 0.20 -0.02 -0.04 1.64 1.76 3k85A1 LEU 153 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 3k85A1 LEU 153 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.82 3k85A1 SER 154 H -0.02 0.00 0.20 -0.55 8.46 8.10 3k85A1 SER 154 HA -0.04 0.26 0.82 -0.75 4.49 4.77 3k85A1 SER 154 HB2 -0.01 -0.07 0.16 -0.04 3.95 3.99 3k85A1 SER 154 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 3k85A1 GLY 155 H 0.00 0.21 0.21 -0.55 8.43 8.30 3k85A1 GLY 155 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 3k85A1 GLY 155 HA3 0.00 0.16 0.74 -0.51 4.01 4.41 3k85A1 GLY 156 H 0.01 0.04 0.07 -0.55 8.43 8.00 3k85A1 GLY 156 HA2 0.00 0.17 0.42 -0.51 4.01 4.09 3k85A1 GLY 156 HA3 -0.06 -0.15 0.28 -0.51 4.01 3.58 3k85A1 LYS 157 H -0.29 -0.05 0.07 -0.55 8.42 7.60 3k85A1 LYS 157 HA 0.10 0.29 0.93 -0.75 4.32 4.89 3k85A1 LYS 157 HB2 -0.90 0.01 -0.05 -0.04 1.87 0.89 3k85A1 LYS 157 HB3 -0.08 0.03 -0.01 -0.04 1.79 1.69 3k85A1 LYS 157 HG2 -0.72 0.09 -0.19 -0.04 1.46 0.59 3k85A1 LYS 157 HG3 -0.28 -0.03 -0.21 -0.04 1.46 0.91 3k85A1 LYS 157 HD2 -0.36 0.01 -0.04 -0.04 1.69 1.25 3k85A1 LYS 157 HD3 -0.24 0.01 -0.10 -0.04 1.68 1.31 3k85A1 LYS 157 HE2 -0.08 0.00 -0.09 -0.04 2.99 2.79 3k85A1 LYS 157 HE3 -0.19 -0.01 -0.06 -0.04 2.99 2.69 3k85A1 GLN 158 H -0.24 -0.06 0.05 -0.55 8.47 7.68 3k85A1 GLN 158 HA 0.32 0.15 0.22 -0.75 4.36 4.30 3k85A1 GLN 158 HB2 0.10 0.11 -0.08 -0.04 2.15 2.24 3k85A1 GLN 158 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.96 3k85A1 GLN 158 HG2 -0.05 -0.13 -0.02 -0.04 2.40 2.16 3k85A1 GLN 158 HG3 0.01 0.06 -0.20 -0.04 2.39 2.22 3k85A1 GLN 158 HE21 -0.01 0.07 -0.07 -0.04 6.97 6.91 3k85A1 GLN 158 HE22 -0.03 -0.10 -0.04 -0.04 7.69 7.48 3k85A1 ASP 159 H 0.05 0.02 -0.39 -0.55 8.40 7.53 3k85A1 ASP 159 HA 0.05 0.11 0.21 -0.75 4.63 4.25 3k85A1 ASP 159 HB2 0.05 0.01 -0.09 -0.04 2.71 2.64 3k85A1 ASP 159 HB3 0.03 0.07 -0.09 -0.04 2.70 2.67 3k85A1 GLN 160 H 0.14 0.17 -0.26 -0.55 8.47 7.96 3k85A1 GLN 160 HA 0.04 0.11 0.29 -0.75 4.36 4.05 3k85A1 GLN 160 HB2 0.08 0.06 0.04 -0.04 2.15 2.29 3k85A1 GLN 160 HB3 -0.07 0.06 -0.01 -0.04 2.02 1.96 3k85A1 GLN 160 HG2 0.12 0.02 -0.23 -0.04 2.40 2.27 3k85A1 GLN 160 HG3 0.06 0.02 -0.12 -0.04 2.39 2.31 3k85A1 GLN 160 HE21 0.12 0.08 -0.10 -0.04 6.97 7.03 3k85A1 GLN 160 HE22 0.07 0.07 -0.15 -0.04 7.69 7.64 3k85A1 TYR 161 H 0.33 0.30 -0.28 -0.55 8.29 8.09 3k85A1 TYR 161 HA 0.26 0.03 0.33 -0.75 4.56 4.43 3k85A1 TYR 161 HB2 0.12 0.06 -0.04 -0.04 3.06 3.17 3k85A1 TYR 161 HB3 -0.12 0.01 -0.15 -0.04 2.98 2.69 3k85A1 TYR 161 HD2 0.00 0.13 -0.11 -0.04 7.15 7.13 3k85A1 TYR 161 HE2 0.14 0.00 -0.11 -0.04 6.85 6.84 3k85A1 ALA 162 H 0.19 0.53 -0.18 -0.55 8.40 8.38 3k85A1 ALA 162 HA 0.12 0.03 0.28 -0.75 4.34 4.02 3k85A1 ALA 162 HB3 0.06 0.00 -0.10 -0.04 1.41 1.33 3k85A1 ALA 163 H 0.08 0.42 -0.24 -0.55 8.40 8.11 3k85A1 ALA 163 HA 0.05 0.16 0.33 -0.75 4.34 4.12 3k85A1 ALA 163 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 3k85A1 ALA 164 H 0.07 0.35 -0.23 -0.55 8.40 8.05 3k85A1 ALA 164 HA -0.03 0.02 0.58 -0.75 4.34 4.16 3k85A1 ALA 164 HB3 -0.11 -0.02 0.03 -0.04 1.41 1.27 3k85A1 PHE 165 H 0.29 0.51 -0.13 -0.55 8.34 8.46 3k85A1 PHE 165 HA -0.01 0.04 0.76 -0.75 4.62 4.65 3k85A1 PHE 165 HB2 0.02 0.13 0.08 -0.04 3.15 3.33 3k85A1 PHE 165 HB3 -0.00 0.05 -0.07 -0.04 3.06 3.00 3k85A1 PHE 165 HD2 -0.03 0.18 0.03 -0.04 7.28 7.42 3k85A1 PHE 165 HE2 -0.21 -0.02 -0.10 -0.04 7.38 7.01 3k85A1 PHE 165 HZ -1.50 -0.10 -0.11 -0.04 7.32 5.57 3k85A1 GLY 166 H 0.16 0.45 0.04 -0.55 8.43 8.55 3k85A1 GLY 166 HA2 0.09 0.03 0.21 -0.51 4.01 3.83 3k85A1 GLY 166 HA3 0.10 0.03 -0.23 -0.51 4.01 3.40 3k85A1 GLY 167 H 0.07 0.21 0.05 -0.55 8.43 8.22 3k85A1 GLY 167 HA2 0.12 0.01 0.40 -0.51 4.01 4.02 3k85A1 GLY 167 HA3 0.12 0.17 0.56 -0.51 4.01 4.34 3k85A1 PHE 168 H 0.30 0.21 0.21 -0.55 8.34 8.51 3k85A1 PHE 168 HA -0.05 0.20 0.92 -0.75 4.62 4.94 3k85A1 PHE 168 HB2 -0.10 0.08 0.21 -0.04 3.15 3.30 3k85A1 PHE 168 HB3 -0.11 0.00 -0.01 -0.04 3.06 2.90 3k85A1 PHE 168 HD2 -0.18 -0.03 -0.08 -0.04 7.28 6.95 3k85A1 PHE 168 HE2 -0.46 -0.02 -0.11 -0.04 7.38 6.74 3k85A1 PHE 168 HZ -1.75 -0.00 -0.08 -0.04 7.32 5.44 3k85A1 ASN 169 H 0.01 0.62 0.32 -0.55 8.53 8.93 3k85A1 ASN 169 HA 0.05 0.24 1.03 -0.75 4.76 5.33 3k85A1 ASN 169 HB2 -0.01 -0.06 -0.05 -0.04 2.88 2.72 3k85A1 ASN 169 HB3 -0.08 -0.06 -0.09 -0.04 2.79 2.52 3k85A1 ASN 169 HD21 0.14 0.30 -0.32 -0.04 7.03 7.11 3k85A1 ASN 169 HD22 0.06 -0.12 -0.27 -0.04 7.74 7.36 3k85A1 TYR 170 H 0.08 0.50 0.21 -0.55 8.29 8.53 3k85A1 TYR 170 HA -0.03 0.36 0.83 -0.75 4.56 4.96 3k85A1 TYR 170 HB2 -0.03 0.00 -0.00 -0.04 3.06 2.99 3k85A1 TYR 170 HB3 -0.05 0.00 0.17 -0.04 2.98 3.07 3k85A1 TYR 170 HD2 -0.03 0.00 -0.04 -0.04 7.15 7.04 3k85A1 TYR 170 HE2 -0.01 0.02 -0.23 -0.04 6.85 6.59 3k85A1 GLU 172 HA -0.28 0.06 0.33 -0.75 4.29 3.65 3k85A1 GLU 172 HB2 -0.18 -0.06 0.24 -0.04 2.09 2.05 3k85A1 GLU 172 HB3 -0.13 -0.01 -0.01 -0.04 1.99 1.80 3k85A1 GLU 172 HG2 -0.12 0.02 -0.03 -0.04 2.34 2.18 3k85A1 GLU 172 HG3 -0.18 0.01 -0.29 -0.04 2.34 1.84 3k85A1 PHE 173 H -0.04 0.37 0.01 -0.55 8.34 8.12 3k85A1 PHE 173 HA -0.13 0.20 0.85 -0.75 4.62 4.79 3k85A1 PHE 173 HB2 -0.05 -0.11 0.19 -0.04 3.15 3.14 3k85A1 PHE 173 HB3 -0.08 0.04 0.09 -0.04 3.06 3.07 3k85A1 PHE 173 HD2 -0.17 0.03 -0.17 -0.04 7.28 6.93 3k85A1 PHE 173 HE2 -0.32 -0.00 -0.20 -0.04 7.38 6.82 3k85A1 PHE 173 HZ -0.16 -0.02 -0.28 -0.04 7.32 6.82 3k85A1 LEU 174 H -0.05 0.44 -0.02 -0.55 8.37 8.19 3k85A1 LEU 174 HA 0.01 0.02 0.45 -0.75 4.35 4.07 3k85A1 LEU 174 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.54 3k85A1 LEU 174 HB3 -0.02 -0.03 0.08 -0.04 1.64 1.63 3k85A1 LEU 174 HG -0.08 0.07 -0.19 -0.04 1.64 1.39 3k85A1 LEU 174 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3k85A1 LEU 174 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 3k85A1 GLN 175 H -0.01 0.06 0.11 -0.55 8.47 8.08 3k85A1 GLN 175 HA -0.02 0.10 0.56 -0.75 4.36 4.24 3k85A1 GLN 175 HB2 -0.03 -0.10 0.03 -0.04 2.15 2.01 3k85A1 GLN 175 HB3 -0.05 0.09 0.14 -0.04 2.02 2.16 3k85A1 GLN 175 HG2 -0.07 0.14 -0.47 -0.04 2.40 1.95 3k85A1 GLN 175 HG3 -0.02 -0.10 -0.16 -0.04 2.39 2.07 3k85A1 GLN 175 HE21 -0.04 -0.13 0.03 -0.04 6.97 6.79 3k85A1 GLN 175 HE22 -0.09 0.45 0.08 -0.04 7.69 8.10 3k85A1 ASN 176 H -0.02 0.18 0.22 -0.55 8.53 8.36 3k85A1 ASN 176 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 3k85A1 ASN 176 HB2 -0.02 0.24 -0.24 -0.04 2.88 2.83 3k85A1 ASN 176 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 3k85A1 ASN 176 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.91 3k85A1 ASN 176 HD22 -0.03 -0.00 -0.28 -0.04 7.74 7.39 3k85A1 ASP 177 H 0.00 -0.04 -0.12 -0.55 8.40 7.69 3k85A1 ASP 177 HA 0.02 0.21 0.15 -0.75 4.63 4.25 3k85A1 ASP 177 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 3k85A1 ASP 177 HB3 0.02 -0.09 0.02 -0.04 2.70 2.60 3k85A1 LEU 178 H -0.00 0.28 -0.33 -0.55 8.37 7.78 3k85A1 LEU 178 HA -0.01 0.10 0.78 -0.75 4.35 4.47 3k85A1 LEU 178 HB2 -0.02 0.07 0.00 -0.04 1.64 1.65 3k85A1 LEU 178 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.54 3k85A1 LEU 178 HG -0.06 -0.01 -0.28 -0.04 1.64 1.25 3k85A1 LEU 178 HD13 -0.06 -0.04 0.06 -0.04 0.93 0.85 3k85A1 LEU 178 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 3k85A1 VAL 179 H -0.04 0.19 0.14 -0.55 8.24 7.97 3k85A1 VAL 179 HA -0.24 0.42 1.15 -0.75 4.13 4.71 3k85A1 VAL 179 HB -0.17 -0.01 -0.20 -0.04 2.12 1.70 3k85A1 VAL 179 HG13 0.13 -0.02 -0.03 -0.04 0.97 1.00 3k85A1 VAL 179 HG23 -0.97 -0.00 -0.29 -0.04 0.95 -0.36 3k85A1 ILE 180 H -0.32 0.77 0.28 -0.55 8.25 8.43 3k85A1 ILE 180 HA -0.00 0.10 0.98 -0.75 4.18 4.50 3k85A1 ILE 180 HB -0.12 0.06 0.16 -0.04 1.89 1.95 3k85A1 ILE 180 HG12 -0.10 -0.00 -0.19 -0.04 1.49 1.15 3k85A1 ILE 180 HG13 -0.06 -0.02 -0.06 -0.04 1.21 1.03 3k85A1 ILE 180 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3k85A1 ILE 180 HD13 -0.08 0.09 -0.23 -0.04 0.88 0.62 3k85A1 VAL 181 H 0.09 0.14 0.07 -0.55 8.24 8.00 3k85A1 VAL 181 HA -0.30 0.24 0.77 -0.75 4.13 4.08 3k85A1 VAL 181 HB -0.67 -0.04 0.09 -0.04 2.12 1.47 3k85A1 VAL 181 HG13 -0.56 0.00 -0.25 -0.04 0.97 0.12 3k85A1 VAL 181 HG23 -0.93 -0.01 -0.24 -0.04 0.95 -0.27 3k85A1 ASN 182 H -0.06 0.64 0.15 -0.55 8.53 8.70 3k85A1 ASN 182 HA 0.02 0.14 0.77 -0.75 4.76 4.94 3k85A1 ASN 182 HB2 0.13 0.03 0.26 -0.04 2.88 3.26 3k85A1 ASN 182 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 3k85A1 ASN 182 HD21 0.07 -0.07 -0.06 -0.04 7.03 6.94 3k85A1 ASN 182 HD22 0.14 0.36 0.11 -0.04 7.74 8.31 3k85A1 PRO 183 HA 0.05 0.10 0.49 -0.51 4.44 4.57 3k85A1 PRO 183 HB2 0.07 -0.05 0.11 -0.04 2.28 2.37 3k85A1 PRO 183 HB3 0.10 0.12 0.03 -0.04 2.02 2.23 3k85A1 PRO 183 HG2 0.12 -0.02 0.08 -0.04 2.03 2.17 3k85A1 PRO 183 HG3 0.10 0.01 -0.04 -0.04 2.03 2.06 3k85A1 PRO 183 HD2 0.05 0.01 0.22 -0.04 3.68 3.92 3k85A1 PRO 183 HD3 0.03 0.68 0.28 -0.04 3.65 4.60 3k85A1 LEU 184 H 0.06 0.64 0.44 -0.55 8.37 8.96 3k85A1 LEU 184 HA -0.01 0.07 0.82 -0.75 4.35 4.48 3k85A1 LEU 184 HB2 0.03 0.05 0.14 -0.04 1.64 1.82 3k85A1 LEU 184 HB3 -0.06 0.01 -0.01 -0.04 1.64 1.55 3k85A1 LEU 184 HG 0.04 0.12 0.02 -0.04 1.64 1.78 3k85A1 LEU 184 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 3k85A1 LEU 184 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.66 3k85A1 LYS 185 H -0.03 0.14 0.12 -0.55 8.42 8.10 3k85A1 LYS 185 HA -0.02 0.13 0.42 -0.75 4.32 4.09 3k85A1 LYS 185 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.91 3k85A1 LYS 185 HB3 -0.04 -0.01 0.07 -0.04 1.79 1.77 3k85A1 LYS 185 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 3k85A1 LYS 185 HG3 -0.00 0.04 0.05 -0.04 1.46 1.50 3k85A1 LYS 185 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 3k85A1 LYS 185 HD3 0.00 -0.00 0.02 -0.04 1.68 1.65 3k85A1 LYS 185 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 3k85A1 LYS 185 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 3k85A1 LYS 187 HA -0.10 -0.05 0.27 -0.75 4.32 3.69 3k85A1 LYS 187 HB2 -0.50 0.02 0.13 -0.04 1.87 1.49 3k85A1 LYS 187 HB3 -0.08 -0.13 0.05 -0.04 1.79 1.58 3k85A1 LYS 187 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.39 3k85A1 LYS 187 HG3 -0.10 0.13 0.11 -0.04 1.46 1.56 3k85A1 LYS 187 HD2 0.22 -0.07 0.03 -0.04 1.69 1.83 3k85A1 LYS 187 HD3 0.09 0.03 0.03 -0.04 1.68 1.79 3k85A1 LYS 187 HE2 0.35 -0.07 0.01 -0.04 2.99 3.23 3k85A1 LYS 187 HE3 0.48 -0.01 0.02 -0.04 2.99 3.43 3k85A1 ARG 188 H -0.02 0.16 0.14 -0.55 8.46 8.18 3k85A1 ARG 188 HA -0.06 0.10 0.42 -0.75 4.34 4.05 3k85A1 ARG 188 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 3k85A1 ARG 188 HB3 0.07 -0.02 0.13 -0.04 1.80 1.94 3k85A1 ARG 188 HG2 0.06 -0.03 -0.17 -0.04 1.67 1.49 3k85A1 ARG 188 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 3k85A1 ARG 188 HD2 0.04 0.02 -0.00 -0.04 3.22 3.24 3k85A1 ARG 188 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 3k85A1 TRP 189 H 0.19 0.12 -0.16 -0.55 7.97 7.57 3k85A1 TRP 189 HA -0.01 0.08 0.46 -0.75 4.62 4.40 3k85A1 TRP 189 HB2 -0.01 0.03 0.09 -0.04 3.23 3.30 3k85A1 TRP 189 HB3 -0.02 -0.02 0.09 -0.04 3.23 3.25 3k85A1 TRP 189 HD1 -0.03 -0.06 0.01 -0.04 7.22 7.10 3k85A1 TRP 189 HE1 -0.04 0.05 -0.02 -0.04 10.20 10.15 3k85A1 TRP 189 HE3 -0.01 -0.07 -0.18 -0.04 7.59 7.28 3k85A1 TRP 189 HZ2 -0.03 0.08 -0.07 -0.04 7.44 7.38 3k85A1 TRP 189 HZ3 -0.01 0.02 0.03 -0.04 7.13 7.13 3k85A1 TRP 189 HH2 -0.02 0.12 0.06 -0.04 7.19 7.32 3k85A1 ILE 190 H -0.93 0.31 -0.29 -0.55 8.25 6.79 3k85A1 ILE 190 HA -0.92 0.05 0.51 -0.75 4.18 3.07 3k85A1 ILE 190 HB -0.74 0.23 0.12 -0.04 1.89 1.45 3k85A1 ILE 190 HG12 -1.76 -0.06 -0.06 -0.04 1.49 -0.42 3k85A1 ILE 190 HG13 -2.51 -0.17 -0.03 -0.04 1.21 -1.53 3k85A1 ILE 190 HG23 -0.53 0.04 -0.07 -0.04 0.93 0.33 3k85A1 ILE 190 HD13 -0.51 0.09 -0.08 -0.04 0.88 0.33 3k85A1 VAL 191 H -0.32 0.39 -0.08 -0.55 8.24 7.67 3k85A1 VAL 191 HA -0.18 0.07 0.38 -0.75 4.13 3.65 3k85A1 VAL 191 HB -0.05 0.07 0.17 -0.04 2.12 2.27 3k85A1 VAL 191 HG13 0.20 -0.01 -0.08 -0.04 0.97 1.04 3k85A1 VAL 191 HG23 -0.35 0.06 -0.01 -0.04 0.95 0.61 3k85A1 ASP 192 H 0.01 0.59 -0.01 -0.55 8.40 8.44 3k85A1 ASP 192 HA 0.07 0.04 0.48 -0.75 4.63 4.47 3k85A1 ASP 192 HB2 0.11 0.02 0.16 -0.04 2.71 2.96 3k85A1 ASP 192 HB3 0.08 -0.02 -0.00 -0.04 2.70 2.72 3k85A1 GLU 193 H 0.08 0.50 -0.24 -0.55 8.60 8.39 3k85A1 GLU 193 HA 0.12 -0.02 0.44 -0.75 4.29 4.08 3k85A1 GLU 193 HB2 0.33 0.04 0.20 -0.04 2.09 2.62 3k85A1 GLU 193 HB3 0.06 0.09 0.22 -0.04 1.99 2.31 3k85A1 GLU 193 HG2 0.26 0.00 0.06 -0.04 2.34 2.62 3k85A1 GLU 193 HG3 0.13 0.01 -0.14 -0.04 2.34 2.30 3k85A1 LEU 194 H 0.02 0.65 -0.13 -0.55 8.37 8.36 3k85A1 LEU 194 HA 0.15 0.01 0.44 -0.75 4.35 4.19 3k85A1 LEU 194 HB2 -0.03 0.06 0.11 -0.04 1.64 1.74 3k85A1 LEU 194 HB3 0.20 0.04 0.10 -0.04 1.64 1.95 3k85A1 LEU 194 HG 0.37 0.05 -0.10 -0.04 1.64 1.92 3k85A1 LEU 194 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 3k85A1 LEU 194 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.73 3k85A1 GLU 195 H 0.19 0.57 -0.10 -0.55 8.60 8.71 3k85A1 GLU 195 HA 0.09 0.06 0.42 -0.75 4.29 4.11 3k85A1 GLU 195 HB2 0.04 0.03 0.19 -0.04 2.09 2.31 3k85A1 GLU 195 HB3 -0.17 -0.01 0.10 -0.04 1.99 1.87 3k85A1 GLU 195 HG2 0.06 -0.07 0.06 -0.04 2.34 2.35 3k85A1 GLU 195 HG3 0.42 0.38 0.15 -0.04 2.34 3.25 3k85A1 SER 196 H 0.07 0.47 -0.18 -0.55 8.46 8.28 3k85A1 SER 196 HA 0.00 0.07 0.59 -0.75 4.49 4.39 3k85A1 SER 196 HB2 0.03 -0.11 0.18 -0.04 3.95 4.01 3k85A1 SER 196 HB3 0.03 -0.06 0.13 -0.04 3.93 3.99 3k85A1 SER 197 H 0.11 0.27 -0.66 -0.55 8.46 7.64 3k85A1 SER 197 HA 0.08 0.23 0.72 -0.75 4.49 4.76 3k85A1 SER 197 HB2 0.16 0.07 0.21 -0.04 3.95 4.34 3k85A1 SER 197 HB3 0.13 -0.10 0.11 -0.04 3.93 4.04 3k85A1 VAL 199 HA 0.15 -0.19 0.28 -0.75 4.13 3.61 3k85A1 VAL 199 HB 0.16 0.06 0.02 -0.04 2.12 2.32 3k85A1 VAL 199 HG13 0.05 -0.03 -0.19 -0.04 0.97 0.77 3k85A1 VAL 199 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.74 3k85A1 LEU 200 H 0.16 0.03 0.12 -0.55 8.37 8.13 3k85A1 LEU 200 HA -0.29 0.28 0.82 -0.75 4.35 4.41 3k85A1 LEU 200 HB2 0.14 -0.08 0.14 -0.04 1.64 1.80 3k85A1 LEU 200 HB3 -0.01 -0.05 -0.03 -0.04 1.64 1.52 3k85A1 LEU 200 HG -0.84 -0.08 -0.12 -0.04 1.64 0.56 3k85A1 LEU 200 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.66 3k85A1 LEU 200 HD23 -0.42 0.04 -0.21 -0.04 0.89 0.27 3k85A1 TYR 201 H -0.33 0.74 0.22 -0.55 8.29 8.37 3k85A1 TYR 201 HA 0.01 0.18 1.15 -0.75 4.56 5.15 3k85A1 TYR 201 HB2 0.06 -0.01 -0.26 -0.04 3.06 2.81 3k85A1 TYR 201 HB3 0.01 0.02 0.01 -0.04 2.98 2.98 3k85A1 TYR 201 HD2 0.09 -0.03 -0.43 -0.04 7.15 6.74 3k85A1 TYR 201 HE2 0.04 -0.12 -0.55 -0.04 6.85 6.19 3k85A1 PHE 202 H 0.13 0.43 0.27 -0.55 8.34 8.61 3k85A1 PHE 202 HA -0.16 0.14 0.53 -0.75 4.62 4.37 3k85A1 PHE 202 HB2 0.31 -0.02 0.10 -0.04 3.15 3.50 3k85A1 PHE 202 HB3 0.15 0.05 0.14 -0.04 3.06 3.35 3k85A1 PHE 202 HD2 -0.02 0.09 0.07 -0.04 7.28 7.38 3k85A1 PHE 202 HE2 0.04 -0.07 -0.07 -0.04 7.38 7.23 3k85A1 PHE 202 HZ 0.19 -0.06 -0.10 -0.04 7.32 7.31 3k85A1 THR 203 H 0.07 0.19 0.02 -0.55 8.28 8.01 3k85A1 THR 203 HA -0.22 0.23 0.71 -0.75 4.39 4.35 3k85A1 THR 203 HB 0.09 0.05 0.16 -0.04 4.32 4.57 3k85A1 THR 203 HG23 0.10 -0.01 0.04 -0.04 1.22 1.31 3k85A1 GLN 225 HA 0.01 0.00 0.21 -0.75 4.36 3.82 3k85A1 GLN 225 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 3k85A1 GLN 225 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 3k85A1 GLN 225 HG2 0.01 0.03 -0.34 -0.04 2.40 2.06 3k85A1 GLN 225 HG3 0.02 0.01 -0.01 -0.04 2.39 2.36 3k85A1 GLN 225 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 3k85A1 GLN 225 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 3k85A1 THR 226 H -0.01 0.19 0.13 -0.55 8.28 8.04 3k85A1 THR 226 HA -0.01 0.05 0.47 -0.75 4.39 4.15 3k85A1 THR 226 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 3k85A1 THR 226 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.11 3k85A1 ALA 227 H -0.02 0.05 -0.67 -0.55 8.40 7.22 3k85A1 ALA 227 HA -0.06 0.01 0.36 -0.75 4.34 3.90 3k85A1 ALA 227 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 3k85A1 ILE 228 H -0.14 0.11 0.08 -0.55 8.25 7.76 3k85A1 ILE 228 HA -0.25 0.01 0.40 -0.75 4.18 3.58 3k85A1 ILE 228 HB -0.05 0.40 -0.13 -0.04 1.89 2.07 3k85A1 ILE 228 HG12 0.09 -0.01 0.02 -0.04 1.49 1.55 3k85A1 ILE 228 HG13 0.05 -0.08 -0.00 -0.04 1.21 1.13 3k85A1 ILE 228 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.53 3k85A1 ILE 228 HD13 0.09 -0.00 -0.09 -0.04 0.88 0.84 3k85A1 GLU 229 H -0.08 0.88 -0.53 -0.55 8.60 8.32 3k85A1 GLU 229 HA 0.10 0.04 0.50 -0.75 4.29 4.18 3k85A1 GLU 229 HB2 -0.01 0.18 0.14 -0.04 2.09 2.36 3k85A1 GLU 229 HB3 0.03 -0.08 0.06 -0.04 1.99 1.96 3k85A1 GLU 229 HG2 0.00 0.22 0.13 -0.04 2.34 2.65 3k85A1 GLU 229 HG3 0.02 -0.08 0.08 -0.04 2.34 2.32 3k85A1 ALA 230 H -0.08 0.12 -0.24 -0.55 8.40 7.65 3k85A1 ALA 230 HA -0.04 0.12 0.28 -0.75 4.34 3.95 3k85A1 ALA 230 HB3 -0.07 0.02 0.07 -0.04 1.41 1.38 3k85A1 HIS 232 HA 0.05 -0.06 0.32 -0.75 4.63 4.18 3k85A1 HIS 232 HB2 -0.03 0.16 0.06 -0.04 3.26 3.42 3k85A1 HIS 232 HB3 -0.00 -0.08 0.05 -0.04 3.20 3.12 3k85A1 HIS 232 HD2 -0.07 -0.08 0.01 -0.04 6.97 6.78 3k85A1 HIS 232 HE1 -1.28 -0.03 0.04 -0.04 7.75 6.44 3k85A1 LYS 233 H 0.02 0.44 -1.30 -0.55 8.42 7.02 3k85A1 LYS 233 HA 0.05 0.06 0.67 -0.75 4.32 4.34 3k85A1 LYS 233 HB2 0.00 0.26 0.21 -0.04 1.87 2.29 3k85A1 LYS 233 HB3 0.02 -0.07 0.03 -0.04 1.79 1.74 3k85A1 LYS 233 HG2 0.03 -0.08 0.00 -0.04 1.46 1.38 3k85A1 LYS 233 HG3 0.04 0.20 -0.02 -0.04 1.46 1.64 3k85A1 LYS 233 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 3k85A1 LYS 233 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 3k85A1 LYS 233 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 3k85A1 LYS 233 HE3 0.02 0.05 -0.04 -0.04 2.99 2.97 3k85A1 ILE 234 H -0.03 0.50 0.31 -0.55 8.25 8.48 3k85A1 ILE 234 HA 0.01 0.06 0.44 -0.75 4.18 3.94 3k85A1 ILE 234 HB -0.10 0.01 -0.05 -0.04 1.89 1.71 3k85A1 ILE 234 HG12 -0.01 -0.01 0.07 -0.04 1.49 1.50 3k85A1 ILE 234 HG13 -0.04 0.15 0.11 -0.04 1.21 1.39 3k85A1 ILE 234 HG23 -0.04 0.04 -0.24 -0.04 0.93 0.65 3k85A1 ILE 234 HD13 -0.07 0.02 0.01 -0.04 0.88 0.80 3k85A1 LYS 235 H 0.00 0.18 -0.39 -0.55 8.42 7.66 3k85A1 LYS 235 HA 0.04 0.06 0.50 -0.75 4.32 4.16 3k85A1 LYS 235 HB2 0.12 -0.01 0.09 -0.04 1.87 2.02 3k85A1 LYS 235 HB3 0.13 0.15 0.05 -0.04 1.79 2.08 3k85A1 LYS 235 HG2 0.10 -0.02 -0.30 -0.04 1.46 1.20 3k85A1 LYS 235 HG3 0.11 -0.12 -0.01 -0.04 1.46 1.40 3k85A1 LYS 235 HD2 0.31 0.12 0.01 -0.04 1.69 2.09 3k85A1 LYS 235 HD3 0.19 0.00 -0.02 -0.04 1.68 1.81 3k85A1 LYS 235 HE2 0.09 -0.09 -0.12 -0.04 2.99 2.83 3k85A1 LYS 235 HE3 0.11 -0.10 -0.30 -0.04 2.99 2.66 3k85A1 GLN 236 H 0.07 0.38 -0.29 -0.55 8.47 8.07 3k85A1 GLN 236 HA 0.07 0.00 0.38 -0.75 4.36 4.06 3k85A1 GLN 236 HB2 0.06 0.16 0.22 -0.04 2.15 2.54 3k85A1 GLN 236 HB3 0.05 0.14 0.25 -0.04 2.02 2.43 3k85A1 GLN 236 HG2 0.04 0.01 0.01 -0.04 2.40 2.41 3k85A1 GLN 236 HG3 0.05 -0.07 -0.20 -0.04 2.39 2.13 3k85A1 GLN 236 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 3k85A1 GLN 236 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 3k85A1 SER 237 H 0.05 0.70 -0.14 -0.55 8.46 8.53 3k85A1 SER 237 HA 0.07 -0.02 0.38 -0.75 4.49 4.17 3k85A1 SER 237 HB2 0.08 -0.01 0.06 -0.04 3.95 4.04 3k85A1 SER 237 HB3 0.05 0.10 0.12 -0.04 3.93 4.16 3k85A1 ALA 238 H 0.08 0.44 -0.48 -0.55 8.40 7.89 3k85A1 ALA 238 HA 0.12 -0.04 0.21 -0.75 4.34 3.89 3k85A1 ALA 238 HB3 0.06 0.05 -0.16 -0.04 1.41 1.32 3k85A1 ILE 239 H 0.13 0.38 -0.25 -0.55 8.25 7.97 3k85A1 ILE 239 HA 0.20 0.02 0.41 -0.75 4.18 4.05 3k85A1 ILE 239 HB 0.09 0.21 0.18 -0.04 1.89 2.32 3k85A1 ILE 239 HG12 0.24 -0.03 -0.01 -0.04 1.49 1.65 3k85A1 ILE 239 HG13 0.16 0.06 0.02 -0.04 1.21 1.40 3k85A1 ILE 239 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 3k85A1 ILE 239 HD13 0.09 -0.00 -0.02 -0.04 0.88 0.90 3k85A1 ASP 240 H 0.08 0.46 -0.05 -0.55 8.40 8.35 3k85A1 ASP 240 HA 0.04 0.02 0.37 -0.75 4.63 4.31 3k85A1 ASP 240 HB2 0.08 0.07 0.05 -0.04 2.71 2.86 3k85A1 ASP 240 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 3k85A1 THR 241 H 0.11 0.80 -0.19 -0.55 8.28 8.45 3k85A1 THR 241 HA 0.13 0.00 0.41 -0.75 4.39 4.18 3k85A1 THR 241 HB 0.13 0.04 0.04 -0.04 4.32 4.49 3k85A1 THR 241 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.08 3k85A1 LYS 242 H 0.07 0.58 -0.17 -0.55 8.42 8.34 3k85A1 LYS 242 HA -0.03 0.02 0.32 -0.75 4.32 3.87 3k85A1 LYS 242 HB2 -0.01 0.08 0.11 -0.04 1.87 2.00 3k85A1 LYS 242 HB3 -0.15 0.07 0.16 -0.04 1.79 1.82 3k85A1 LYS 242 HG2 -0.21 -0.03 -0.26 -0.04 1.46 0.92 3k85A1 LYS 242 HG3 -0.18 -0.01 -0.04 -0.04 1.46 1.20 3k85A1 LYS 242 HD2 -0.54 -0.01 -0.05 -0.04 1.69 1.05 3k85A1 LYS 242 HD3 -1.72 -0.00 -0.03 -0.04 1.68 -0.11 3k85A1 LYS 242 HE2 -0.45 0.05 0.01 -0.04 2.99 2.56 3k85A1 LYS 242 HE3 -0.29 -0.02 -0.08 -0.04 2.99 2.56 3k85A1 LEU 243 H -0.04 0.50 -0.15 -0.55 8.37 8.14 3k85A1 LEU 243 HA -0.07 0.01 0.33 -0.75 4.35 3.87 3k85A1 LEU 243 HB2 -0.04 0.00 0.09 -0.04 1.64 1.65 3k85A1 LEU 243 HB3 -0.01 0.11 0.08 -0.04 1.64 1.78 3k85A1 LEU 243 HG -0.00 -0.01 -0.14 -0.04 1.64 1.44 3k85A1 LEU 243 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.89 3k85A1 LEU 243 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3k85A1 ALA 244 H 0.00 0.36 -0.52 -0.55 8.40 7.69 3k85A1 ALA 244 HA 0.02 0.01 0.56 -0.75 4.34 4.16 3k85A1 ALA 244 HB3 0.07 0.03 0.05 -0.04 1.41 1.53 3k85A1 LEU 245 H -0.08 0.75 0.04 -0.55 8.37 8.53 3k85A1 LEU 245 HA -0.15 -0.05 0.39 -0.75 4.35 3.78 3k85A1 LEU 245 HB2 -0.17 0.14 0.06 -0.04 1.64 1.63 3k85A1 LEU 245 HB3 -0.28 -0.03 -0.05 -0.04 1.64 1.24 3k85A1 LEU 245 HG -0.36 0.05 -0.01 -0.04 1.64 1.29 3k85A1 LEU 245 HD13 -0.40 0.00 -0.11 -0.04 0.93 0.38 3k85A1 LEU 245 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 3k85A1 LEU 246 H -0.12 0.53 -0.25 -0.55 8.37 7.99 3k85A1 LEU 246 HA -0.21 0.10 0.45 -0.75 4.35 3.93 3k85A1 LEU 246 HB2 -0.09 0.05 0.01 -0.04 1.64 1.57 3k85A1 LEU 246 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.48 3k85A1 LEU 246 HG -0.13 0.20 -0.02 -0.04 1.64 1.65 3k85A1 LEU 246 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.65 3k85A1 LEU 246 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 3k85A1 LYS 247 H -0.07 0.26 -0.50 -0.55 8.42 7.55 3k85A1 LYS 247 HA 0.02 0.16 0.80 -0.75 4.32 4.55 3k85A1 LYS 247 HB2 0.01 0.12 0.13 -0.04 1.87 2.09 3k85A1 LYS 247 HB3 0.06 -0.08 0.11 -0.04 1.79 1.84 3k85A1 LYS 247 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.41 3k85A1 LYS 247 HG3 -0.01 0.08 -0.06 -0.04 1.46 1.43 3k85A1 LYS 247 HD2 0.01 0.06 0.03 -0.04 1.69 1.75 3k85A1 LYS 247 HD3 0.03 -0.06 0.03 -0.04 1.68 1.63 3k85A1 LYS 247 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 3k85A1 LYS 247 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 3k85A1 GLY 248 H -0.15 0.25 -0.29 -0.55 8.43 7.69 3k85A1 GLY 248 HA2 -0.29 0.07 0.29 -0.51 4.01 3.58 3k85A1 GLY 248 HA3 -0.08 0.07 0.54 -0.51 4.01 4.03 3k85A1 ASP 249 H 0.02 0.43 -0.13 -0.55 8.40 8.17 3k85A1 ASP 249 HA 0.10 0.07 0.55 -0.75 4.63 4.60 3k85A1 ASP 249 HB2 0.06 0.09 0.08 -0.04 2.71 2.90 3k85A1 ASP 249 HB3 0.06 0.05 0.23 -0.04 2.70 3.00 3k85A1 VAL 250 H 0.11 0.49 0.17 -0.55 8.24 8.46 3k85A1 VAL 250 HA 0.19 0.11 0.33 -0.75 4.13 4.00 3k85A1 VAL 250 HB 0.12 -0.04 0.05 -0.04 2.12 2.21 3k85A1 VAL 250 HG13 0.21 0.03 -0.06 -0.04 0.97 1.11 3k85A1 VAL 250 HG23 0.09 0.08 -0.06 -0.04 0.95 1.03 3k85A1 GLY 251 H 0.10 0.11 -0.13 -0.55 8.43 7.95 3k85A1 GLY 251 HA2 0.07 0.15 0.38 -0.51 4.01 4.10 3k85A1 GLY 251 HA3 0.07 0.05 0.26 -0.51 4.01 3.88 3k85A1 GLU 252 H 0.09 0.12 -0.28 -0.55 8.60 7.98 3k85A1 GLU 252 HA 0.06 0.04 0.39 -0.75 4.29 4.03 3k85A1 GLU 252 HB2 0.06 -0.04 0.08 -0.04 2.09 2.15 3k85A1 GLU 252 HB3 0.09 0.18 0.08 -0.04 1.99 2.29 3k85A1 GLU 252 HG2 0.06 0.03 -0.02 -0.04 2.34 2.37 3k85A1 GLU 252 HG3 0.09 0.02 -0.18 -0.04 2.34 2.23 3k85A1 PHE 253 H 0.23 0.28 -0.41 -0.55 8.34 7.89 3k85A1 PHE 253 HA 0.04 -0.00 0.37 -0.75 4.62 4.27 3k85A1 PHE 253 HB2 0.03 -0.03 0.02 -0.04 3.15 3.12 3k85A1 PHE 253 HB3 0.04 0.19 0.13 -0.04 3.06 3.38 3k85A1 PHE 253 HD2 0.06 -0.03 -0.01 -0.04 7.28 7.25 3k85A1 PHE 253 HE2 0.07 0.09 -0.07 -0.04 7.38 7.43 3k85A1 PHE 253 HZ 0.06 0.04 -0.05 -0.04 7.32 7.33 3k85A1 ALA 254 H 0.07 0.47 -0.19 -0.55 8.40 8.19 3k85A1 ALA 254 HA -0.25 0.08 0.40 -0.75 4.34 3.82 3k85A1 ALA 254 HB3 -0.01 0.05 0.10 -0.04 1.41 1.52 3k85A1 ARG 255 H 0.01 0.50 -0.11 -0.55 8.46 8.31 3k85A1 ARG 255 HA 0.01 0.01 0.40 -0.75 4.34 4.01 3k85A1 ARG 255 HB2 0.03 0.03 0.13 -0.04 1.90 2.05 3k85A1 ARG 255 HB3 0.04 0.10 0.16 -0.04 1.80 2.05 3k85A1 ARG 255 HG2 0.03 -0.04 -0.10 -0.04 1.67 1.52 3k85A1 ARG 255 HG3 0.03 -0.01 0.04 -0.04 1.67 1.68 3k85A1 ARG 255 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 3k85A1 ARG 255 HD3 0.03 -0.02 -0.00 -0.04 3.22 3.19 3k85A1 ILE 256 H 0.02 0.60 -0.12 -0.55 8.25 8.21 3k85A1 ILE 256 HA 0.03 -0.05 0.36 -0.75 4.18 3.77 3k85A1 ILE 256 HB 0.09 0.16 0.12 -0.04 1.89 2.21 3k85A1 ILE 256 HG12 0.06 -0.09 0.01 -0.04 1.49 1.43 3k85A1 ILE 256 HG13 0.08 0.24 0.10 -0.04 1.21 1.58 3k85A1 ILE 256 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 3k85A1 ILE 256 HD13 0.12 -0.03 -0.21 -0.04 0.88 0.73 3k85A1 LEU 257 H -0.17 0.58 -0.20 -0.55 8.37 8.03 3k85A1 LEU 257 HA -0.06 -0.00 0.48 -0.75 4.35 4.02 3k85A1 LEU 257 HB2 -0.33 0.14 0.18 -0.04 1.64 1.59 3k85A1 LEU 257 HB3 -0.20 0.00 -0.09 -0.04 1.64 1.31 3k85A1 LEU 257 HG -0.76 0.02 0.02 -0.04 1.64 0.87 3k85A1 LEU 257 HD13 -0.50 -0.01 -0.14 -0.04 0.93 0.24 3k85A1 LEU 257 HD23 -0.08 -0.01 -0.00 -0.04 0.89 0.76 3k85A1 GLY 258 H -0.04 0.66 -0.05 -0.55 8.43 8.45 3k85A1 GLY 258 HA2 0.10 0.02 0.59 -0.51 4.01 4.21 3k85A1 GLY 258 HA3 0.04 0.06 0.41 -0.51 4.01 4.01 3k85A1 GLU 259 H 0.04 0.95 0.13 -0.55 8.60 9.17 3k85A1 GLU 259 HA 0.05 -0.02 0.42 -0.75 4.29 3.99 3k85A1 GLU 259 HB2 0.04 0.05 0.09 -0.04 2.09 2.23 3k85A1 GLU 259 HB3 0.04 0.07 0.05 -0.04 1.99 2.11 3k85A1 GLU 259 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 3k85A1 GLU 259 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 3k85A1 GLY 260 H 0.06 0.44 -0.45 -0.55 8.43 7.94 3k85A1 GLY 260 HA2 0.05 -0.02 0.47 -0.51 4.01 3.99 3k85A1 GLY 260 HA3 0.07 0.08 0.32 -0.51 4.01 3.97 3k85A1 TRP 261 H 0.25 0.36 -0.27 -0.55 7.97 7.77 3k85A1 TRP 261 HA -0.03 0.03 0.55 -0.75 4.62 4.42 3k85A1 TRP 261 HB2 -0.03 0.22 0.28 -0.04 3.23 3.66 3k85A1 TRP 261 HB3 -0.02 0.08 0.31 -0.04 3.23 3.56 3k85A1 TRP 261 HD1 0.01 -0.01 -0.04 -0.04 7.22 7.13 3k85A1 TRP 261 HE1 0.02 -0.01 -0.09 -0.04 10.20 10.08 3k85A1 TRP 261 HE3 -0.04 0.03 0.10 -0.04 7.59 7.64 3k85A1 TRP 261 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 3k85A1 TRP 261 HZ3 -0.03 -0.07 0.03 -0.04 7.13 7.02 3k85A1 TRP 261 HH2 -0.00 -0.03 -0.04 -0.04 7.19 7.07 3k85A1 GLU 262 H 0.13 0.49 0.05 -0.55 8.60 8.72 3k85A1 GLU 262 HA -0.25 0.04 0.34 -0.75 4.29 3.67 3k85A1 GLU 262 HB2 0.04 0.12 0.16 -0.04 2.09 2.36 3k85A1 GLU 262 HB3 -0.03 -0.01 -0.06 -0.04 1.99 1.85 3k85A1 GLU 262 HG2 0.01 -0.03 0.02 -0.04 2.34 2.29 3k85A1 GLU 262 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 3k85A1 ASN 263 H -0.03 0.30 -0.53 -0.55 8.53 7.72 3k85A1 ASN 263 HA -0.07 0.03 0.56 -0.75 4.76 4.53 3k85A1 ASN 263 HB2 -0.01 0.13 0.13 -0.04 2.88 3.09 3k85A1 ASN 263 HB3 -0.03 -0.05 0.05 -0.04 2.79 2.71 3k85A1 ASN 263 HD21 -0.01 -0.05 0.00 -0.04 7.03 6.94 3k85A1 ASN 263 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 3k85A1 LYS 264 H -0.16 0.45 -0.30 -0.55 8.42 7.86 3k85A1 LYS 264 HA -0.11 0.01 0.59 -0.75 4.32 4.05 3k85A1 LYS 264 HB2 -0.01 0.12 0.24 -0.04 1.87 2.18 3k85A1 LYS 264 HB3 -0.32 0.13 0.21 -0.04 1.79 1.77 3k85A1 LYS 264 HG2 0.07 -0.05 0.11 -0.04 1.46 1.54 3k85A1 LYS 264 HG3 -0.12 -0.03 0.23 -0.04 1.46 1.49 3k85A1 LYS 264 HD2 -0.05 0.00 0.10 -0.04 1.69 1.70 3k85A1 LYS 264 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 3k85A1 LYS 264 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 3k85A1 LYS 264 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 3k85A1 LYS 265 H -0.24 0.15 -0.87 -0.55 8.42 6.91 3k85A1 LYS 265 HA -0.26 0.16 1.31 -0.75 4.32 4.77 3k85A1 LYS 265 HB2 -0.26 0.18 -0.03 -0.04 1.87 1.72 3k85A1 LYS 265 HB3 -0.24 -0.09 -0.16 -0.04 1.79 1.26 3k85A1 LYS 265 HG2 -0.77 0.02 -0.33 -0.04 1.46 0.33 3k85A1 LYS 265 HG3 -0.85 0.26 -0.18 -0.04 1.46 0.65 3k85A1 LYS 265 HD2 -0.30 -0.03 -0.13 -0.04 1.69 1.19 3k85A1 LYS 265 HD3 -0.75 -0.02 -0.15 -0.04 1.68 0.72 3k85A1 LYS 265 HE2 -0.32 -0.05 -0.05 -0.04 2.99 2.52 3k85A1 LYS 265 HE3 -0.20 0.02 -0.04 -0.04 2.99 2.73 3k85A1 LYS 266 H -0.12 0.37 -0.15 -0.55 8.42 7.96 3k85A1 LYS 266 HA -0.07 0.21 0.72 -0.75 4.32 4.43 3k85A1 LYS 266 HB2 -0.05 -0.05 0.08 -0.04 1.87 1.81 3k85A1 LYS 266 HB3 -0.07 0.05 -0.11 -0.04 1.79 1.62 3k85A1 LYS 266 HG2 -0.08 0.08 0.14 -0.04 1.46 1.55 3k85A1 LYS 266 HG3 -0.05 -0.01 0.10 -0.04 1.46 1.45 3k85A1 LYS 266 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 3k85A1 LYS 266 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.59 3k85A1 LYS 266 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.86 3k85A1 LYS 266 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 3k85A1 GLU 278 HA 0.05 -0.02 0.22 -0.75 4.29 3.78 3k85A1 GLU 278 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 3k85A1 GLU 278 HB3 0.00 0.02 0.08 -0.04 1.99 2.06 3k85A1 GLU 278 HG2 0.02 0.02 0.09 -0.04 2.34 2.43 3k85A1 GLU 278 HG3 0.04 -0.08 0.03 -0.04 2.34 2.29 3k85A1 ALA 279 H 0.09 0.11 0.02 -0.55 8.40 8.07 3k85A1 ALA 279 HA 0.05 0.08 0.40 -0.75 4.34 4.11 3k85A1 ALA 279 HB3 0.10 0.01 0.16 -0.04 1.41 1.63 3k85A1 PHE 280 H 0.24 0.14 0.09 -0.55 8.34 8.26 3k85A1 PHE 280 HA 0.07 0.11 0.60 -0.75 4.62 4.65 3k85A1 PHE 280 HB2 0.06 0.01 0.20 -0.04 3.15 3.38 3k85A1 PHE 280 HB3 0.08 0.02 0.27 -0.04 3.06 3.39 3k85A1 PHE 280 HD2 0.06 -0.00 0.08 -0.04 7.28 7.38 3k85A1 PHE 280 HE2 0.06 0.03 0.02 -0.04 7.38 7.45 3k85A1 PHE 280 HZ 0.06 0.03 0.03 -0.04 7.32 7.39 3k85A1 ASP 281 H 0.25 0.52 0.02 -0.55 8.40 8.64 3k85A1 ASP 281 HA 0.16 0.15 0.69 -0.75 4.63 4.88 3k85A1 ASP 281 HB2 0.23 -0.01 0.02 -0.04 2.71 2.92 3k85A1 ASP 281 HB3 0.21 0.10 -0.18 -0.04 2.70 2.79 3k85A1 VAL 282 H 0.17 0.08 -0.35 -0.55 8.24 7.59 3k85A1 VAL 282 HA 0.09 0.10 0.35 -0.75 4.13 3.91 3k85A1 VAL 282 HB 0.21 -0.01 0.08 -0.04 2.12 2.36 3k85A1 VAL 282 HG13 -0.41 0.01 -0.10 -0.04 0.97 0.42 3k85A1 VAL 282 HG23 0.05 0.02 -0.02 -0.04 0.95 0.96 3k85A1 ALA 283 H 0.00 0.07 -0.40 -0.55 8.40 7.53 3k85A1 ALA 283 HA -0.04 0.10 0.27 -0.75 4.34 3.91 3k85A1 ALA 283 HB3 0.28 0.02 -0.05 -0.04 1.41 1.61 3k85A1 THR 284 H 0.15 0.05 -0.20 -0.55 8.28 7.73 3k85A1 THR 284 HA 0.21 0.14 0.18 -0.75 4.39 4.16 3k85A1 THR 284 HB 0.13 0.05 -0.06 -0.04 4.32 4.40 3k85A1 THR 284 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 3k85A1 GLY 285 H 0.03 0.17 -1.00 -0.55 8.43 7.09 3k85A1 GLY 285 HA2 0.02 -0.06 0.26 -0.51 4.01 3.73 3k85A1 GLY 285 HA3 0.01 0.02 0.21 -0.51 4.01 3.74 3k85A1 ALA 286 H -0.12 0.51 -0.26 -0.55 8.40 7.98 3k85A1 ALA 286 HA -0.11 -0.07 0.54 -0.75 4.34 3.95 3k85A1 ALA 286 HB3 -0.22 0.00 0.04 -0.04 1.41 1.20 3k85A1 GLY 287 H -0.09 0.06 0.16 -0.55 8.43 8.02 3k85A1 GLY 287 HA2 -0.09 0.04 0.25 -0.51 4.01 3.71 3k85A1 GLY 287 HA3 -0.07 -0.08 0.30 -0.51 4.01 3.65 3k85A1 ALA 288 H -0.08 0.24 0.04 -0.55 8.40 8.06 3k85A1 ALA 288 HA -0.09 0.00 0.42 -0.75 4.34 3.91 3k85A1 ALA 288 HB3 -0.17 0.08 -0.08 -0.04 1.41 1.20 3k85A1 ALA 290 HA -0.05 -0.07 0.28 -0.75 4.34 3.74 3k85A1 ALA 290 HB3 -0.09 -0.03 0.09 -0.04 1.41 1.34 3k85A1 GLY 291 H -0.31 0.21 0.16 -0.55 8.43 7.94 3k85A1 GLY 291 HA2 -0.43 0.25 0.79 -0.51 4.01 4.11 3k85A1 GLY 291 HA3 -0.63 -0.01 0.27 -0.51 4.01 3.13 3k85A1 LYS 292 H -0.59 0.30 0.20 -0.55 8.42 7.78 3k85A1 LYS 292 HA -0.24 0.06 0.68 -0.75 4.32 4.07 3k85A1 LYS 292 HB2 -0.12 0.08 -0.10 -0.04 1.87 1.69 3k85A1 LYS 292 HB3 -0.16 0.03 -0.01 -0.04 1.79 1.61 3k85A1 LYS 292 HG2 -0.00 0.10 -0.18 -0.04 1.46 1.34 3k85A1 LYS 292 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 3k85A1 LYS 292 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.54 3k85A1 LYS 292 HD3 0.03 -0.06 -0.16 -0.04 1.68 1.46 3k85A1 LYS 292 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 3k85A1 LYS 292 HE3 0.08 0.27 -0.00 -0.04 2.99 3.30 3k85A1 VAL 293 H 0.02 0.12 0.16 -0.55 8.24 8.00 3k85A1 VAL 293 HA -0.10 0.37 0.99 -0.75 4.13 4.64 3k85A1 VAL 293 HB 0.15 -0.06 0.06 -0.04 2.12 2.23 3k85A1 VAL 293 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 3k85A1 VAL 293 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 3k85A1 SER 294 H 0.20 0.62 0.26 -0.55 8.46 8.99 3k85A1 SER 294 HA 0.03 0.06 0.95 -0.75 4.49 4.78 3k85A1 SER 294 HB2 0.04 0.10 0.10 -0.04 3.95 4.14 3k85A1 SER 294 HB3 -0.17 -0.00 0.09 -0.04 3.93 3.81 3k85A1 GLY 295 H -0.02 0.07 0.11 -0.55 8.43 8.05 3k85A1 GLY 295 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 3k85A1 GLY 295 HA3 -0.04 -0.06 0.37 -0.51 4.01 3.77 3k85A1 ALA 296 H 0.03 0.04 0.00 -0.55 8.40 7.92 3k85A1 ALA 296 HA 0.06 0.13 0.48 -0.75 4.34 4.25 3k85A1 ALA 296 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.31 3k85A1 GLY 300 HA2 0.06 -0.16 0.47 -0.51 4.01 3.86 3k85A1 GLY 300 HA3 0.12 -0.12 0.42 -0.51 4.01 3.92 3k85A1 PHE 301 H -0.02 0.03 -0.15 -0.55 8.34 7.65 3k85A1 PHE 301 HA -0.54 0.08 0.49 -0.75 4.62 3.89 3k85A1 PHE 301 HB2 -0.31 0.40 0.09 -0.04 3.15 3.28 3k85A1 PHE 301 HB3 -0.21 0.02 0.01 -0.04 3.06 2.84 3k85A1 PHE 301 HD2 -1.23 -0.13 -0.01 -0.04 7.28 5.87 3k85A1 PHE 301 HE2 -0.35 -0.06 -0.11 -0.04 7.38 6.82 3k85A1 PHE 301 HZ -0.28 -0.05 -0.11 -0.04 7.32 6.84 3k85A1 ILE 302 H -0.59 0.97 0.29 -0.55 8.25 8.37 3k85A1 ILE 302 HA -0.46 0.29 0.98 -0.75 4.18 4.24 3k85A1 ILE 302 HB -0.41 0.05 0.04 -0.04 1.89 1.54 3k85A1 ILE 302 HG12 -0.15 -0.07 -0.10 -0.04 1.49 1.12 3k85A1 ILE 302 HG13 -0.21 0.01 -0.29 -0.04 1.21 0.68 3k85A1 ILE 302 HG23 -1.10 0.00 -0.05 -0.04 0.93 -0.26 3k85A1 ILE 302 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 3k85A1 PHE 304 HA -0.15 -0.03 0.48 -0.75 4.62 4.16 3k85A1 PHE 304 HB2 -0.09 0.03 0.07 -0.04 3.15 3.12 3k85A1 PHE 304 HB3 -0.09 -0.03 -0.10 -0.04 3.06 2.80 3k85A1 PHE 304 HD2 -0.14 0.19 -0.18 -0.04 7.28 7.10 3k85A1 PHE 304 HE2 -0.15 -0.06 -0.20 -0.04 7.38 6.93 3k85A1 PHE 304 HZ -0.14 -0.20 -0.45 -0.04 7.32 6.49 3k85A1 VAL 305 H 0.07 0.51 0.24 -0.55 8.24 8.51 3k85A1 VAL 305 HA 0.11 0.42 1.09 -0.75 4.13 4.99 3k85A1 VAL 305 HB -0.07 -0.04 0.17 -0.04 2.12 2.14 3k85A1 VAL 305 HG13 0.07 -0.04 -0.13 -0.04 0.97 0.83 3k85A1 VAL 305 HG23 -0.08 -0.01 -0.15 -0.04 0.95 0.66 3k85A1 VAL 306 H 0.08 0.78 0.21 -0.55 8.24 8.75 3k85A1 VAL 306 HA 0.02 0.08 0.96 -0.75 4.13 4.43 3k85A1 VAL 306 HB -0.03 0.07 -0.19 -0.04 2.12 1.94 3k85A1 VAL 306 HG13 0.01 0.04 -0.24 -0.04 0.97 0.75 3k85A1 VAL 306 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 3k85A1 GLU 307 H 0.01 0.10 0.12 -0.55 8.60 8.28 3k85A1 GLU 307 HA 0.04 0.11 0.47 -0.75 4.29 4.15 3k85A1 GLU 307 HB2 0.01 0.05 0.16 -0.04 2.09 2.27 3k85A1 GLU 307 HB3 0.01 -0.15 -0.02 -0.04 1.99 1.78 3k85A1 GLU 307 HG2 0.03 -0.02 0.06 -0.04 2.34 2.37 3k85A1 GLU 307 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 3k85A1 PRO 308 HA 0.03 0.42 0.51 -0.51 4.44 4.89 3k85A1 PRO 308 HB2 0.03 -0.11 0.12 -0.04 2.28 2.28 3k85A1 PRO 308 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 3k85A1 PRO 308 HG2 0.07 -0.02 0.08 -0.04 2.03 2.12 3k85A1 PRO 308 HG3 0.07 0.21 -0.10 -0.04 2.03 2.16 3k85A1 PRO 308 HD2 0.04 -0.02 0.22 -0.04 3.68 3.89 3k85A1 PRO 308 HD3 0.06 0.22 0.28 -0.04 3.65 4.17 3k85A1 THR 309 H 0.02 0.12 -0.12 -0.55 8.28 7.74 3k85A1 THR 309 HA 0.00 0.09 0.41 -0.75 4.39 4.14 3k85A1 THR 309 HB 0.00 0.01 0.12 -0.04 4.32 4.41 3k85A1 THR 309 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 3k85A1 ARG 310 H 0.00 0.50 -0.62 -0.55 8.46 7.79 3k85A1 ARG 310 HA -0.02 0.14 0.93 -0.75 4.34 4.63 3k85A1 ARG 310 HB2 -0.01 0.09 0.04 -0.04 1.90 1.98 3k85A1 ARG 310 HB3 -0.03 -0.00 0.12 -0.04 1.80 1.85 3k85A1 ARG 310 HG2 -0.01 0.03 -0.05 -0.04 1.67 1.59 3k85A1 ARG 310 HG3 -0.01 -0.12 -0.27 -0.04 1.67 1.23 3k85A1 ARG 310 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 3k85A1 ARG 310 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 3k85A1 LYS 311 H -0.00 0.46 -0.02 -0.55 8.42 8.30 3k85A1 LYS 311 HA -0.02 0.08 0.34 -0.75 4.32 3.96 3k85A1 LYS 311 HB2 0.01 0.19 0.11 -0.04 1.87 2.14 3k85A1 LYS 311 HB3 0.00 0.01 0.23 -0.04 1.79 1.99 3k85A1 LYS 311 HG2 -0.01 -0.12 -0.29 -0.04 1.46 1.00 3k85A1 LYS 311 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 3k85A1 LYS 311 HD2 0.02 0.14 -0.10 -0.04 1.69 1.71 3k85A1 LYS 311 HD3 0.00 -0.06 0.08 -0.04 1.68 1.66 3k85A1 LYS 311 HE2 -0.01 -0.12 -0.01 -0.04 2.99 2.80 3k85A1 LYS 311 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3k85A1 GLU 312 H -0.01 0.18 -0.12 -0.55 8.60 8.10 3k85A1 GLU 312 HA -0.02 0.07 0.31 -0.75 4.29 3.90 3k85A1 GLU 312 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 3k85A1 GLU 312 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.94 3k85A1 GLU 312 HG2 -0.01 -0.01 -0.04 -0.04 2.34 2.23 3k85A1 GLU 312 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.02 3k85A1 GLU 313 H -0.03 0.15 -0.43 -0.55 8.60 7.74 3k85A1 GLU 313 HA -0.04 0.01 0.41 -0.75 4.29 3.91 3k85A1 GLU 313 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 3k85A1 GLU 313 HB3 -0.06 0.10 0.05 -0.04 1.99 2.04 3k85A1 GLU 313 HG2 -0.03 -0.00 0.03 -0.04 2.34 2.29 3k85A1 GLU 313 HG3 -0.04 0.00 0.00 -0.04 2.34 2.26 3k85A1 VAL 314 H -0.07 0.44 -0.00 -0.55 8.24 8.05 3k85A1 VAL 314 HA -0.16 0.02 0.32 -0.75 4.13 3.55 3k85A1 VAL 314 HB -0.09 0.11 0.15 -0.04 2.12 2.24 3k85A1 VAL 314 HG13 -0.26 0.01 -0.20 -0.04 0.97 0.48 3k85A1 VAL 314 HG23 -0.13 0.06 0.05 -0.04 0.95 0.89 3k85A1 VAL 315 H -0.06 0.68 -0.16 -0.55 8.24 8.14 3k85A1 VAL 315 HA -0.08 0.01 0.33 -0.75 4.13 3.63 3k85A1 VAL 315 HB -0.03 0.03 0.08 -0.04 2.12 2.16 3k85A1 VAL 315 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3k85A1 VAL 315 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.89 3k85A1 ARG 316 H -0.05 0.59 -0.16 -0.55 8.46 8.29 3k85A1 ARG 316 HA -0.03 -0.01 0.45 -0.75 4.34 3.99 3k85A1 ARG 316 HB2 -0.04 0.13 0.24 -0.04 1.90 2.19 3k85A1 ARG 316 HB3 -0.03 -0.08 -0.02 -0.04 1.80 1.63 3k85A1 ARG 316 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.60 3k85A1 ARG 316 HG3 -0.02 0.07 0.06 -0.04 1.67 1.74 3k85A1 ARG 316 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.07 3k85A1 ARG 316 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.11 3k85A1 ALA 317 H -0.09 0.64 -0.05 -0.55 8.40 8.36 3k85A1 ALA 317 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 3k85A1 ALA 317 HB3 -0.11 0.01 0.06 -0.04 1.41 1.32 3k85A1 LEU 318 H -0.20 0.63 -0.05 -0.55 8.37 8.21 3k85A1 LEU 318 HA -0.32 -0.02 0.33 -0.75 4.35 3.58 3k85A1 LEU 318 HB2 -0.34 0.09 0.03 -0.04 1.64 1.39 3k85A1 LEU 318 HB3 -1.03 -0.07 -0.13 -0.04 1.64 0.36 3k85A1 LEU 318 HG -0.38 0.14 0.01 -0.04 1.64 1.37 3k85A1 LEU 318 HD13 -0.38 -0.01 -0.18 -0.04 0.93 0.32 3k85A1 LEU 318 HD23 -0.46 -0.00 -0.05 -0.04 0.89 0.34 3k85A1 ASN 319 H -0.10 0.52 -0.22 -0.55 8.53 8.18 3k85A1 ASN 319 HA 0.08 0.07 0.44 -0.75 4.76 4.59 3k85A1 ASN 319 HB2 -0.00 0.13 0.15 -0.04 2.88 3.11 3k85A1 ASN 319 HB3 0.05 -0.07 0.10 -0.04 2.79 2.83 3k85A1 ASN 319 HD21 0.10 -0.00 0.12 -0.04 7.03 7.21 3k85A1 ASN 319 HD22 0.11 0.02 0.12 -0.04 7.74 7.94 3k85A1 ASN 320 H -0.05 0.35 -0.66 -0.55 8.53 7.62 3k85A1 ASN 320 HA 0.01 0.01 0.59 -0.75 4.76 4.62 3k85A1 ASN 320 HB2 -0.04 0.30 0.21 -0.04 2.88 3.30 3k85A1 ASN 320 HB3 -0.01 -0.15 0.14 -0.04 2.79 2.73 3k85A1 ASN 320 HD21 -0.01 -0.13 -0.02 -0.04 7.03 6.82 3k85A1 ASN 320 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 3k85A1 LEU 321 H -0.02 0.55 -0.50 -0.55 8.37 7.86 3k85A1 LEU 321 HA 0.02 0.04 0.68 -0.75 4.35 4.34 3k85A1 LEU 321 HB2 -0.04 0.55 0.19 -0.04 1.64 2.30 3k85A1 LEU 321 HB3 0.06 -0.32 0.16 -0.04 1.64 1.49 3k85A1 LEU 321 HG -0.04 -0.12 -0.01 -0.04 1.64 1.44 3k85A1 LEU 321 HD13 -0.08 0.04 -0.18 -0.04 0.93 0.68 3k85A1 LEU 321 HD23 -0.14 -0.00 -0.15 -0.04 0.89 0.56 3k85A1 ASN 322 H 0.06 0.03 0.13 -0.55 8.53 8.20 3k85A1 ASN 322 HA 0.08 0.16 0.49 -0.75 4.76 4.73 3k85A1 ASN 322 HB2 0.15 -0.02 0.12 -0.04 2.88 3.09 3k85A1 ASN 322 HB3 0.15 -0.06 0.08 -0.04 2.79 2.92 3k85A1 ASN 322 HD21 0.11 -0.02 0.04 -0.04 7.03 7.13 3k85A1 ASN 322 HD22 0.27 -0.05 0.01 -0.04 7.74 7.93 3k85A1 GLY 323 H 0.24 0.03 -0.36 -0.55 8.43 7.79 3k85A1 GLY 323 HA2 0.06 0.16 0.86 -0.51 4.01 4.58 3k85A1 GLY 323 HA3 0.10 0.08 0.34 -0.51 4.01 4.03 3k85A1 PHE 324 H 0.78 0.21 0.15 -0.55 8.34 8.93 3k85A1 PHE 324 HA 0.23 0.25 0.96 -0.75 4.62 5.31 3k85A1 PHE 324 HB2 0.09 0.04 0.10 -0.04 3.15 3.35 3k85A1 PHE 324 HB3 0.08 0.03 -0.07 -0.04 3.06 3.06 3k85A1 PHE 324 HD2 0.03 -0.01 0.11 -0.04 7.28 7.37 3k85A1 PHE 324 HE2 -0.09 -0.02 -0.00 -0.04 7.38 7.23 3k85A1 PHE 324 HZ -0.28 -0.04 0.01 -0.04 7.32 6.97 3k85A1 VAL 325 H 0.22 0.17 0.11 -0.55 8.24 8.19 3k85A1 VAL 325 HA 0.27 0.28 0.78 -0.75 4.13 4.71 3k85A1 VAL 325 HB 0.07 -0.04 0.12 -0.04 2.12 2.24 3k85A1 VAL 325 HG13 0.07 0.03 0.00 -0.04 0.97 1.02 3k85A1 VAL 325 HG23 0.04 0.00 -0.12 -0.04 0.95 0.83 3k85A1 PRO 327 HA 0.06 -0.07 0.30 -0.51 4.44 4.22 3k85A1 PRO 327 HB2 -0.01 -0.04 -0.03 -0.04 2.28 2.17 3k85A1 PRO 327 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 3k85A1 PRO 327 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 3k85A1 PRO 327 HG3 0.01 -0.04 0.13 -0.04 2.03 2.09 3k85A1 PRO 327 HD2 -0.04 -0.04 -0.26 -0.04 3.68 3.30 3k85A1 PRO 327 HD3 -0.00 0.15 1.74 -0.04 3.65 5.50 3k85A1 PHE 328 H -0.22 0.28 0.19 -0.55 8.34 8.03 3k85A1 PHE 328 HA -0.04 0.15 0.71 -0.75 4.62 4.68 3k85A1 PHE 328 HB2 -0.11 -0.11 0.02 -0.04 3.15 2.91 3k85A1 PHE 328 HB3 -0.05 0.08 -0.32 -0.04 3.06 2.74 3k85A1 PHE 328 HD2 -0.25 -0.07 -0.23 -0.04 7.28 6.70 3k85A1 PHE 328 HE2 -0.78 0.04 -0.14 -0.04 7.38 6.46 3k85A1 PHE 328 HZ -0.16 0.11 -0.13 -0.04 7.32 7.11 3k85A1 GLN 329 H 0.05 0.18 0.21 -0.55 8.47 8.37 3k85A1 GLN 329 HA -0.37 0.16 0.70 -0.75 4.36 4.10 3k85A1 GLN 329 HB2 0.00 -0.06 0.01 -0.04 2.15 2.06 3k85A1 GLN 329 HB3 -0.00 0.07 0.05 -0.04 2.02 2.10 3k85A1 GLN 329 HG2 -0.11 -0.04 -0.50 -0.04 2.40 1.70 3k85A1 GLN 329 HG3 -0.04 -0.03 -0.07 -0.04 2.39 2.21 3k85A1 GLN 329 HE21 -0.23 -0.05 0.07 -0.04 6.97 6.72 3k85A1 GLN 329 HE22 -0.26 0.03 0.02 -0.04 7.69 7.43 3k85A1 PHE 330 H 0.11 0.14 0.13 -0.55 8.34 8.16 3k85A1 PHE 330 HA 0.11 0.20 0.68 -0.75 4.62 4.86 3k85A1 PHE 330 HB2 0.20 -0.07 0.09 -0.04 3.15 3.32 3k85A1 PHE 330 HB3 0.20 0.05 -0.05 -0.04 3.06 3.22 3k85A1 PHE 330 HD2 0.03 0.10 -0.06 -0.04 7.28 7.31 3k85A1 PHE 330 HE2 0.07 0.01 -0.16 -0.04 7.38 7.26 3k85A1 PHE 330 HZ 0.20 0.06 -0.15 -0.04 7.32 7.38 3k85A1 ILE 331 H 0.18 0.65 0.13 -0.55 8.25 8.66 3k85A1 ILE 331 HA 0.15 0.11 0.84 -0.75 4.18 4.53 3k85A1 ILE 331 HB 0.11 -0.01 -0.26 -0.04 1.89 1.69 3k85A1 ILE 331 HG12 0.32 0.07 -0.11 -0.04 1.49 1.72 3k85A1 ILE 331 HG13 0.16 -0.20 -0.11 -0.04 1.21 1.02 3k85A1 ILE 331 HG23 0.02 0.02 -0.31 -0.04 0.93 0.62 3k85A1 ILE 331 HD13 0.15 -0.01 0.03 -0.04 0.88 1.00 3k85A1 ASP 332 H 0.12 0.13 0.09 -0.55 8.40 8.20 3k85A1 ASP 332 HA 0.13 0.09 0.71 -0.75 4.63 4.81 3k85A1 ASP 332 HB2 0.11 -0.02 0.05 -0.04 2.71 2.81 3k85A1 ASP 332 HB3 0.07 -0.00 0.03 -0.04 2.70 2.76 3k85A1 ASP 333 H 0.11 -0.01 -0.15 -0.55 8.40 7.80 3k85A1 ASP 333 HA 0.07 0.21 0.77 -0.75 4.63 4.93 3k85A1 ASP 333 HB2 0.10 -0.09 0.03 -0.04 2.71 2.70 3k85A1 ASP 333 HB3 0.07 0.23 -0.01 -0.04 2.70 2.95 3k85A1 GLY 334 H 0.08 0.11 0.05 -0.55 8.43 8.13 3k85A1 GLY 334 HA2 0.10 0.12 0.60 -0.51 4.01 4.33 3k85A1 GLY 334 HA3 0.07 0.14 -0.21 -0.51 4.01 3.50 3k85A1 ALA 335 H 0.05 0.41 0.29 -0.55 8.40 8.61 3k85A1 ALA 335 HA 0.05 0.19 0.66 -0.75 4.34 4.48 3k85A1 ALA 335 HB3 0.00 -0.04 0.04 -0.04 1.41 1.37 3k85A1 HIS 336 H -0.19 0.44 0.43 -0.55 8.41 8.54 3k85A1 HIS 336 HA 0.05 0.09 0.66 -0.75 4.63 4.68 3k85A1 HIS 336 HB2 0.10 -0.01 0.14 -0.04 3.26 3.45 3k85A1 HIS 336 HB3 0.05 0.13 -0.12 -0.04 3.20 3.22 3k85A1 HIS 336 HD2 0.19 0.02 -0.24 -0.04 6.97 6.89 3k85A1 HIS 336 HE1 -0.04 -0.04 -0.10 -0.04 7.75 7.53 3k85A1 GLY 337 H 0.20 0.21 0.25 -0.55 8.43 8.55 3k85A1 GLY 337 HA2 0.03 0.26 1.19 -0.51 4.01 4.98 3k85A1 GLY 337 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 3k85A1 TRP 338 H -0.27 0.60 0.44 -0.55 7.97 8.19 3k85A1 TRP 338 HA -0.00 0.10 0.69 -0.75 4.62 4.66 3k85A1 TRP 338 HB2 0.00 0.01 0.12 -0.04 3.23 3.33 3k85A1 TRP 338 HB3 0.05 0.07 -0.17 -0.04 3.23 3.14 3k85A1 TRP 338 HD1 -0.03 0.10 -0.27 -0.04 7.22 6.98 3k85A1 TRP 338 HE1 -0.02 -0.02 -0.12 -0.04 10.20 10.00 3k85A1 TRP 338 HE3 0.05 -0.03 -0.39 -0.04 7.59 7.17 3k85A1 TRP 338 HZ2 -0.01 -0.02 -0.09 -0.04 7.44 7.28 3k85A1 TRP 338 HZ3 -0.27 0.05 -0.18 -0.04 7.13 6.69 3k85A1 TRP 338 HH2 -0.04 -0.00 -0.15 -0.04 7.19 6.96 3k85A1 LYS 339 H 0.11 0.15 0.22 -0.55 8.42 8.35 3k85A1 LYS 339 HA -0.23 0.28 1.21 -0.75 4.32 4.83 3k85A1 LYS 339 HB2 -0.23 -0.09 0.13 -0.04 1.87 1.65 3k85A1 LYS 339 HB3 -0.58 0.07 -0.00 -0.04 1.79 1.24 3k85A1 LYS 339 HG2 -0.12 0.06 -0.05 -0.04 1.46 1.31 3k85A1 LYS 339 HG3 -0.03 -0.07 -0.10 -0.04 1.46 1.22 3k85A1 LYS 339 HD2 0.04 -0.07 0.00 -0.04 1.69 1.62 3k85A1 LYS 339 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.50 3k85A1 LYS 339 HE2 0.10 -0.04 -0.05 -0.04 2.99 2.96 3k85A1 LYS 339 HE3 0.08 0.19 0.02 -0.04 2.99 3.24 3k85A1 ILE 340 H -0.24 0.89 0.29 -0.55 8.25 8.63 3k85A1 ILE 340 HA -0.01 0.07 0.94 -0.75 4.18 4.43 3k85A1 ILE 340 HB -0.09 0.06 0.09 -0.04 1.89 1.91 3k85A1 ILE 340 HG12 0.05 -0.04 -0.38 -0.04 1.49 1.09 3k85A1 ILE 340 HG13 0.09 -0.04 -0.12 -0.04 1.21 1.09 3k85A1 ILE 340 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 3k85A1 ILE 340 HD13 0.26 0.01 -0.05 -0.04 0.88 1.06 3k85A1 TYR 341 H 0.07 0.11 0.10 -0.55 8.29 8.02 3k85A1 TYR 341 HA 0.01 0.19 0.71 -0.75 4.56 4.72 3k85A1 TYR 341 HB2 0.03 -0.05 0.09 -0.04 3.06 3.09 3k85A1 TYR 341 HB3 0.02 0.01 0.03 -0.04 2.98 3.00 3k85A1 TYR 341 HD2 0.04 0.01 0.02 -0.04 7.15 7.18 3k85A1 TYR 341 HE2 0.05 0.01 -0.00 -0.04 6.85 6.86 3k85A1 SER 342 H 0.12 0.30 0.10 -0.55 8.46 8.43 3k85A1 SER 342 HA 0.07 0.18 0.54 -0.75 4.49 4.52 3k85A1 SER 342 HB2 0.03 0.09 -0.21 -0.04 3.95 3.82 3k85A1 SER 342 HB3 0.02 0.05 0.02 -0.04 3.93 3.98