============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 10 1.000 21.688 115.871 144.076 -99.200 -91.000 PHE 17 1.000 15.804 122.477 139.667 -99.200 -91.000 TRP 21 1.040 10.172 120.126 141.696 -99.200 -91.000 TRP6 21 1.020 10.325 117.998 142.707 -99.200 -91.000 HIS 22 0.900 10.522 117.773 148.828 -99.200 -91.000 HIS 45 0.900 26.136 111.976 154.566 -99.200 -91.000 TYR 49 0.840 22.570 114.116 157.740 -99.200 -91.000 PHE 56 1.000 14.857 117.886 151.226 -99.200 -91.000 TRP 88 1.040 19.938 113.284 129.676 -99.200 -91.000 TRP6 88 1.020 19.872 112.438 131.893 -99.200 -91.000 PHE 103 1.000 29.580 118.618 130.351 -99.200 -91.000 HIS 112 0.900 22.861 117.183 129.734 -99.200 -91.000 TYR 133 0.840 15.275 133.791 127.662 -99.200 -91.000 TYR 142 0.840 11.406 129.272 126.629 -99.200 -91.000 HIS 144 0.900 7.512 126.853 120.187 -99.200 -91.000 PHE 162 1.000 20.081 146.869 142.512 -99.200 -91.000 PHE 170 1.000 14.689 157.528 140.442 -99.200 -91.000 HIS 181 0.900 29.086 135.646 145.161 -99.200 -91.000 TYR 183 0.840 33.924 130.381 151.650 -99.200 -91.000 HIS 194 0.900 40.994 129.296 140.066 -99.200 -91.000 PHE 255 1.000 13.457 162.992 147.191 -99.200 -91.000 PHE 263 1.000 15.413 150.280 144.246 -99.200 -91.000 PHE 287 1.000 19.094 140.509 154.119 -99.200 -91.000 PHE 292 1.000 11.218 138.604 148.540 -99.200 -91.000 TRP 314 1.040 21.744 142.747 152.552 -99.200 -91.000 TRP6 314 1.020 23.788 142.029 153.473 -99.200 -91.000 TYR 315 0.840 23.388 138.178 145.157 -99.200 -91.000 TRP 319 1.040 16.130 129.142 148.967 -99.200 -91.000 TRP6 319 1.020 15.620 126.886 149.443 -99.200 -91.000 TYR 321 0.840 21.285 130.972 139.208 -99.200 -91.000 TRP 336 1.040 7.173 120.547 126.172 -99.200 -91.000 TRP6 336 1.020 9.405 120.893 126.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k2bA1 ALA 0 HA -0.06 -0.04 0.10 -0.75 4.34 3.59 3k2bA1 ALA 0 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.41 3k2bA1 LYS 0 H -0.08 0.04 0.07 -0.55 8.42 7.90 3k2bA1 LYS 0 HA -0.07 0.24 0.43 -0.75 4.32 4.16 3k2bA1 LYS 0 HB2 -0.02 -0.08 -0.19 -0.04 1.87 1.54 3k2bA1 LYS 0 HB3 -0.04 0.17 0.16 -0.04 1.79 2.04 3k2bA1 LYS 0 HG2 -0.01 -0.07 -0.28 -0.04 1.46 1.05 3k2bA1 LYS 0 HG3 0.00 0.05 -0.52 -0.04 1.46 0.94 3k2bA1 LYS 0 HD2 0.02 -0.06 -0.10 -0.04 1.69 1.51 3k2bA1 LYS 0 HD3 0.08 0.02 -0.19 -0.04 1.68 1.55 3k2bA1 LYS 0 HE2 0.02 0.24 -0.02 -0.04 2.99 3.20 3k2bA1 LYS 0 HE3 -0.00 -0.06 -0.09 -0.04 2.99 2.80 3k2bA1 LEU 1 H -0.22 0.22 0.20 -0.55 8.37 8.02 3k2bA1 LEU 1 HA -0.33 0.07 0.44 -0.75 4.35 3.78 3k2bA1 LEU 1 HB2 -0.36 -0.00 0.12 -0.04 1.64 1.36 3k2bA1 LEU 1 HB3 -0.53 -0.07 -0.03 -0.04 1.64 0.97 3k2bA1 LEU 1 HG -1.29 0.02 0.02 -0.04 1.64 0.35 3k2bA1 LEU 1 HD13 -0.45 0.02 0.03 -0.04 0.93 0.49 3k2bA1 LEU 1 HD23 -1.08 -0.01 -0.01 -0.04 0.89 -0.25 3k2bA1 LYS 2 H -0.22 0.17 0.27 -0.55 8.42 8.09 3k2bA1 LYS 2 HA -0.16 0.22 0.71 -0.75 4.32 4.34 3k2bA1 LYS 2 HB2 -0.14 0.08 0.30 -0.04 1.87 2.07 3k2bA1 LYS 2 HB3 -0.14 -0.05 -0.00 -0.04 1.79 1.56 3k2bA1 LYS 2 HG2 -0.08 -0.04 0.07 -0.04 1.46 1.38 3k2bA1 LYS 2 HG3 -0.10 0.09 0.10 -0.04 1.46 1.51 3k2bA1 LYS 2 HD2 -0.07 -0.03 0.14 -0.04 1.69 1.70 3k2bA1 LYS 2 HD3 -0.05 0.17 0.09 -0.04 1.68 1.84 3k2bA1 LYS 2 HE2 -0.04 -0.01 0.06 -0.04 2.99 2.96 3k2bA1 LYS 2 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.93 3k2bA1 VAL 3 H -0.23 0.83 0.47 -0.55 8.24 8.76 3k2bA1 VAL 3 HA -0.27 0.26 1.04 -0.75 4.13 4.41 3k2bA1 VAL 3 HB -0.31 -0.03 -0.13 -0.04 2.12 1.61 3k2bA1 VAL 3 HG13 -0.15 -0.03 -0.21 -0.04 0.97 0.54 3k2bA1 VAL 3 HG23 -0.18 0.04 -0.18 -0.04 0.95 0.59 3k2bA1 ALA 4 H -0.36 0.55 0.37 -0.55 8.40 8.42 3k2bA1 ALA 4 HA -0.29 0.23 0.95 -0.75 4.34 4.48 3k2bA1 ALA 4 HB3 -0.91 0.00 -0.10 -0.04 1.41 0.36 3k2bA1 ILE 5 H -0.10 0.73 0.31 -0.55 8.25 8.64 3k2bA1 ILE 5 HA -0.14 0.14 1.00 -0.75 4.18 4.43 3k2bA1 ILE 5 HB 0.08 -0.00 0.20 -0.04 1.89 2.13 3k2bA1 ILE 5 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.31 3k2bA1 ILE 5 HG13 -0.02 -0.03 -0.18 -0.04 1.21 0.94 3k2bA1 ILE 5 HG23 0.17 -0.01 -0.22 -0.04 0.93 0.83 3k2bA1 ILE 5 HD13 0.31 0.04 -0.07 -0.04 0.88 1.12 3k2bA1 ASN 6 H -0.03 0.79 0.25 -0.55 8.53 8.99 3k2bA1 ASN 6 HA 0.19 0.20 1.03 -0.75 4.76 5.43 3k2bA1 ASN 6 HB2 0.15 0.05 -0.13 -0.04 2.88 2.91 3k2bA1 ASN 6 HB3 0.15 -0.13 0.16 -0.04 2.79 2.94 3k2bA1 ASN 6 HD21 0.25 0.05 -0.12 -0.04 7.03 7.16 3k2bA1 ASN 6 HD22 0.49 -0.10 -0.06 -0.04 7.74 8.02 3k2bA1 GLY 7 H 0.18 0.72 0.27 -0.55 8.43 9.05 3k2bA1 GLY 7 HA2 0.15 -0.01 0.36 -0.51 4.01 4.00 3k2bA1 GLY 7 HA3 0.13 0.12 0.61 -0.51 4.01 4.35 3k2bA1 PHE 8 H 0.28 0.15 0.06 -0.55 8.34 8.28 3k2bA1 PHE 8 HA 0.05 0.07 0.23 -0.75 4.62 4.23 3k2bA1 PHE 8 HB2 0.06 -0.04 -0.02 -0.04 3.15 3.11 3k2bA1 PHE 8 HB3 0.06 -0.02 0.07 -0.04 3.06 3.12 3k2bA1 PHE 8 HD2 0.05 -0.07 -0.14 -0.04 7.28 7.09 3k2bA1 PHE 8 HE2 0.05 0.16 -0.09 -0.04 7.38 7.46 3k2bA1 PHE 8 HZ 0.03 0.08 -0.09 -0.04 7.32 7.30 3k2bA1 GLY 9 H 0.07 0.80 -0.32 -0.55 8.43 8.44 3k2bA1 GLY 9 HA2 0.01 0.17 0.37 -0.51 4.01 4.05 3k2bA1 GLY 9 HA3 0.03 0.01 0.37 -0.51 4.01 3.90 3k2bA1 ARG 10 H 0.01 0.15 0.17 -0.55 8.46 8.24 3k2bA1 ARG 10 HA -0.02 0.19 0.50 -0.75 4.34 4.26 3k2bA1 ARG 10 HB2 0.03 -0.06 0.20 -0.04 1.90 2.02 3k2bA1 ARG 10 HB3 0.04 0.03 0.06 -0.04 1.80 1.88 3k2bA1 ARG 10 HG2 0.03 -0.03 0.13 -0.04 1.67 1.76 3k2bA1 ARG 10 HG3 0.04 0.02 0.09 -0.04 1.67 1.79 3k2bA1 ARG 10 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 3k2bA1 ARG 10 HD3 0.04 0.06 0.02 -0.04 3.22 3.30 3k2bA1 ILE 11 H 0.02 0.11 0.05 -0.55 8.25 7.89 3k2bA1 ILE 11 HA 0.07 0.12 0.41 -0.75 4.18 4.03 3k2bA1 ILE 11 HB 0.05 0.02 0.10 -0.04 1.89 2.02 3k2bA1 ILE 11 HG12 0.02 -0.10 0.10 -0.04 1.49 1.47 3k2bA1 ILE 11 HG13 -0.01 0.13 0.06 -0.04 1.21 1.36 3k2bA1 ILE 11 HG23 0.17 0.04 -0.07 -0.04 0.93 1.02 3k2bA1 ILE 11 HD13 0.10 -0.00 -0.01 -0.04 0.88 0.92 3k2bA1 GLY 12 H 0.01 0.02 -0.32 -0.55 8.43 7.59 3k2bA1 GLY 12 HA2 0.06 0.06 0.27 -0.51 4.01 3.89 3k2bA1 GLY 12 HA3 0.05 0.10 0.19 -0.51 4.01 3.84 3k2bA1 ARG 13 H -0.23 0.57 -0.40 -0.55 8.46 7.85 3k2bA1 ARG 13 HA -0.49 0.05 0.40 -0.75 4.34 3.55 3k2bA1 ARG 13 HB2 -0.25 0.03 0.09 -0.04 1.90 1.72 3k2bA1 ARG 13 HB3 -0.35 0.04 -0.01 -0.04 1.80 1.44 3k2bA1 ARG 13 HG2 -2.21 -0.16 -0.11 -0.04 1.67 -0.84 3k2bA1 ARG 13 HG3 -0.63 0.36 -0.08 -0.04 1.67 1.28 3k2bA1 ARG 13 HD2 -0.33 0.02 -0.31 -0.04 3.22 2.56 3k2bA1 ARG 13 HD3 -0.34 -0.09 -0.17 -0.04 3.22 2.58 3k2bA1 ASN 14 H -0.04 0.58 -0.15 -0.55 8.53 8.38 3k2bA1 ASN 14 HA -0.00 0.07 0.43 -0.75 4.76 4.51 3k2bA1 ASN 14 HB2 0.03 0.08 0.11 -0.04 2.88 3.06 3k2bA1 ASN 14 HB3 -0.06 -0.01 -0.14 -0.04 2.79 2.54 3k2bA1 ASN 14 HD21 0.11 -0.10 -0.04 -0.04 7.03 6.96 3k2bA1 ASN 14 HD22 0.05 0.34 -0.00 -0.04 7.74 8.08 3k2bA1 PHE 15 H 0.11 0.62 -0.26 -0.55 8.34 8.27 3k2bA1 PHE 15 HA -0.14 0.01 0.34 -0.75 4.62 4.07 3k2bA1 PHE 15 HB2 -0.04 -0.02 0.08 -0.04 3.15 3.13 3k2bA1 PHE 15 HB3 -0.03 0.17 0.14 -0.04 3.06 3.30 3k2bA1 PHE 15 HD2 -0.06 0.03 -0.11 -0.04 7.28 7.10 3k2bA1 PHE 15 HE2 -0.16 0.01 -0.23 -0.04 7.38 6.96 3k2bA1 PHE 15 HZ -0.17 0.02 -0.14 -0.04 7.32 6.99 3k2bA1 LEU 16 H 0.13 0.39 -0.26 -0.55 8.37 8.08 3k2bA1 LEU 16 HA 0.03 0.00 0.33 -0.75 4.35 3.95 3k2bA1 LEU 16 HB2 0.25 0.05 0.09 -0.04 1.64 1.99 3k2bA1 LEU 16 HB3 0.06 0.12 0.02 -0.04 1.64 1.81 3k2bA1 LEU 16 HG 0.15 -0.05 -0.02 -0.04 1.64 1.68 3k2bA1 LEU 16 HD13 0.37 -0.01 -0.09 -0.04 0.93 1.16 3k2bA1 LEU 16 HD23 0.35 0.00 -0.11 -0.04 0.89 1.09 3k2bA1 ARG 17 H -0.11 0.38 -0.28 -0.55 8.46 7.89 3k2bA1 ARG 17 HA -0.04 0.06 0.44 -0.75 4.34 4.05 3k2bA1 ARG 17 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 3k2bA1 ARG 17 HB3 0.11 -0.02 0.00 -0.04 1.80 1.85 3k2bA1 ARG 17 HG2 -1.52 -0.02 -0.03 -0.04 1.67 0.06 3k2bA1 ARG 17 HG3 -0.43 0.08 0.04 -0.04 1.67 1.31 3k2bA1 ARG 17 HD2 -0.45 0.13 -0.01 -0.04 3.22 2.86 3k2bA1 ARG 17 HD3 -0.12 -0.11 -0.07 -0.04 3.22 2.87 3k2bA1 CYS 18 H -0.33 0.63 -0.15 -0.55 8.50 8.10 3k2bA1 CYS 18 HA -0.44 0.02 0.34 -0.75 4.58 3.75 3k2bA1 CYS 18 HB2 -0.45 0.07 0.12 -0.04 2.97 2.68 3k2bA1 CYS 18 HB3 -0.41 -0.03 -0.11 -0.04 2.97 2.38 3k2bA1 TRP 18 H -0.20 0.67 -0.05 -0.55 7.97 7.85 3k2bA1 TRP 18 HA -0.26 -0.01 0.37 -0.75 4.62 3.97 3k2bA1 TRP 18 HB2 -0.70 -0.08 0.04 -0.04 3.23 2.45 3k2bA1 TRP 18 HB3 -0.44 0.08 0.12 -0.04 3.23 2.95 3k2bA1 TRP 18 HD1 -0.16 -0.05 -0.07 -0.04 7.22 6.90 3k2bA1 TRP 18 HE1 -0.08 0.24 -0.20 -0.04 10.20 10.13 3k2bA1 TRP 18 HE3 0.01 0.18 0.04 -0.04 7.59 7.77 3k2bA1 TRP 18 HZ2 -0.03 0.14 0.04 -0.04 7.44 7.55 3k2bA1 TRP 18 HZ3 0.16 0.01 -0.01 -0.04 7.13 7.25 3k2bA1 TRP 18 HH2 0.04 0.05 0.02 -0.04 7.19 7.26 3k2bA1 HIS 18 H 0.28 0.58 -0.20 -0.55 8.41 8.52 3k2bA1 HIS 18 HA -0.97 -0.02 0.34 -0.75 4.63 3.22 3k2bA1 HIS 18 HB2 0.29 0.03 0.12 -0.04 3.26 3.67 3k2bA1 HIS 18 HB3 0.19 0.08 0.11 -0.04 3.20 3.54 3k2bA1 HIS 18 HD2 0.18 0.02 -0.21 -0.04 6.97 6.91 3k2bA1 HIS 18 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.58 3k2bA1 GLY 19 H -0.01 0.37 -0.54 -0.55 8.43 7.69 3k2bA1 GLY 19 HA2 -0.08 0.03 0.59 -0.51 4.01 4.04 3k2bA1 GLY 19 HA3 0.07 -0.07 0.31 -0.51 4.01 3.81 3k2bA1 ARG 20 H -0.35 0.65 -0.21 -0.55 8.46 8.00 3k2bA1 ARG 20 HA -0.13 0.01 0.56 -0.75 4.34 4.02 3k2bA1 ARG 20 HB2 -0.34 0.04 0.04 -0.04 1.90 1.59 3k2bA1 ARG 20 HB3 -0.15 -0.03 -0.00 -0.04 1.80 1.58 3k2bA1 ARG 20 HG2 -0.18 0.25 0.15 -0.04 1.67 1.85 3k2bA1 ARG 20 HG3 -0.10 -0.14 -0.00 -0.04 1.67 1.38 3k2bA1 ARG 20 HD2 -0.08 -0.02 -0.00 -0.04 3.22 3.08 3k2bA1 ARG 20 HD3 -0.08 0.03 -0.11 -0.04 3.22 3.02 3k2bA1 LYS 21 H -0.11 0.18 0.16 -0.55 8.42 8.09 3k2bA1 LYS 21 HA -0.16 0.15 0.84 -0.75 4.32 4.39 3k2bA1 LYS 21 HB2 -0.07 -0.02 0.12 -0.04 1.87 1.85 3k2bA1 LYS 21 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.68 3k2bA1 LYS 21 HG2 -0.11 0.03 -0.03 -0.04 1.46 1.31 3k2bA1 LYS 21 HG3 -0.10 0.11 -0.22 -0.04 1.46 1.21 3k2bA1 LYS 21 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 3k2bA1 LYS 21 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.54 3k2bA1 LYS 21 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.85 3k2bA1 LYS 21 HE3 -0.07 -0.00 -0.00 -0.04 2.99 2.88 3k2bA1 ASP 22 H -0.11 0.14 0.10 -0.55 8.40 7.99 3k2bA1 ASP 22 HA -0.05 0.03 0.33 -0.75 4.63 4.18 3k2bA1 ASP 22 HB2 -0.05 -0.08 -0.15 -0.04 2.71 2.40 3k2bA1 ASP 22 HB3 -0.04 0.20 0.14 -0.04 2.70 2.96 3k2bA1 SER 23 H -0.08 0.10 -0.05 -0.55 8.46 7.89 3k2bA1 SER 23 HA -0.01 0.22 0.71 -0.75 4.49 4.66 3k2bA1 SER 23 HB2 -0.14 0.05 -0.10 -0.04 3.95 3.72 3k2bA1 SER 23 HB3 -0.02 0.08 0.06 -0.04 3.93 4.01 3k2bA1 PRO 24 HA -0.00 0.10 0.48 -0.51 4.44 4.51 3k2bA1 PRO 24 HB2 -0.03 -0.01 0.01 -0.04 2.28 2.22 3k2bA1 PRO 24 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 3k2bA1 PRO 24 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 3k2bA1 PRO 24 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 3k2bA1 PRO 24 HD2 0.05 0.04 0.11 -0.04 3.68 3.84 3k2bA1 PRO 24 HD3 0.02 0.20 0.27 -0.04 3.65 4.10 3k2bA1 LEU 25 H 0.16 -0.02 -0.61 -0.55 8.37 7.35 3k2bA1 LEU 25 HA -0.04 0.32 0.94 -0.75 4.35 4.81 3k2bA1 LEU 25 HB2 0.21 -0.02 -0.12 -0.04 1.64 1.67 3k2bA1 LEU 25 HB3 -0.15 -0.05 -0.10 -0.04 1.64 1.31 3k2bA1 LEU 25 HG 0.06 -0.04 -0.20 -0.04 1.64 1.42 3k2bA1 LEU 25 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.78 3k2bA1 LEU 25 HD23 -0.08 0.06 -0.28 -0.04 0.89 0.55 3k2bA1 ASP 26 H -0.14 0.44 0.09 -0.55 8.40 8.24 3k2bA1 ASP 26 HA 0.16 0.12 0.71 -0.75 4.63 4.86 3k2bA1 ASP 26 HB2 0.04 0.08 -0.23 -0.04 2.71 2.56 3k2bA1 ASP 26 HB3 -0.06 0.05 0.01 -0.04 2.70 2.65 3k2bA1 ILE 27 H -1.06 0.21 0.03 -0.55 8.25 6.87 3k2bA1 ILE 27 HA -0.39 0.04 0.68 -0.75 4.18 3.76 3k2bA1 ILE 27 HB -0.98 0.06 0.12 -0.04 1.89 1.05 3k2bA1 ILE 27 HG12 -0.48 -0.04 -0.12 -0.04 1.49 0.80 3k2bA1 ILE 27 HG13 -1.89 0.01 -0.09 -0.04 1.21 -0.81 3k2bA1 ILE 27 HG23 -0.19 -0.02 -0.19 -0.04 0.93 0.49 3k2bA1 ILE 27 HD13 -0.56 0.01 -0.08 -0.04 0.88 0.20 3k2bA1 ILE 28 H -0.20 0.64 0.40 -0.55 8.25 8.54 3k2bA1 ILE 28 HA -0.07 0.27 1.14 -0.75 4.18 4.77 3k2bA1 ILE 28 HB -0.03 -0.04 0.26 -0.04 1.89 2.03 3k2bA1 ILE 28 HG12 -0.14 0.04 0.08 -0.04 1.49 1.43 3k2bA1 ILE 28 HG13 -0.08 -0.07 -0.17 -0.04 1.21 0.84 3k2bA1 ILE 28 HG23 -0.06 0.03 -0.24 -0.04 0.93 0.62 3k2bA1 ILE 28 HD13 -0.06 0.02 -0.00 -0.04 0.88 0.80 3k2bA1 ALA 29 H -0.12 0.21 0.16 -0.55 8.40 8.11 3k2bA1 ALA 29 HA 0.00 0.19 0.61 -0.75 4.34 4.40 3k2bA1 ALA 29 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 3k2bA1 ILE 30 H 0.01 0.51 0.20 -0.55 8.25 8.42 3k2bA1 ILE 30 HA -0.02 0.19 1.05 -0.75 4.18 4.64 3k2bA1 ILE 30 HB -0.25 0.07 0.12 -0.04 1.89 1.79 3k2bA1 ILE 30 HG12 -0.22 -0.01 -0.05 -0.04 1.49 1.16 3k2bA1 ILE 30 HG13 -0.16 -0.00 -0.43 -0.04 1.21 0.58 3k2bA1 ILE 30 HG23 -0.57 -0.04 -0.21 -0.04 0.93 0.08 3k2bA1 ILE 30 HD13 -0.77 0.01 -0.15 -0.04 0.88 -0.07 3k2bA1 ASN 31 H 0.12 0.72 0.36 -0.55 8.53 9.17 3k2bA1 ASN 31 HA 0.07 0.39 0.94 -0.75 4.76 5.40 3k2bA1 ASN 31 HB2 0.26 0.04 -0.16 -0.04 2.88 2.98 3k2bA1 ASN 31 HB3 0.28 -0.05 0.05 -0.04 2.79 3.04 3k2bA1 ASN 31 HD21 0.03 0.38 -0.11 -0.04 7.03 7.29 3k2bA1 ASN 31 HD22 0.18 -0.07 -0.15 -0.04 7.74 7.66 3k2bA1 ASP 32 H 0.06 0.49 0.24 -0.55 8.40 8.65 3k2bA1 ASP 32 HA 0.12 0.10 0.59 -0.75 4.63 4.69 3k2bA1 ASP 32 HB2 0.16 0.01 -0.21 -0.04 2.71 2.63 3k2bA1 ASP 32 HB3 0.10 -0.09 0.00 -0.04 2.70 2.67 3k2bA1 THR 33 H 0.08 0.19 0.07 -0.55 8.28 8.07 3k2bA1 THR 33 HA 0.04 0.24 0.82 -0.75 4.39 4.75 3k2bA1 THR 33 HB 0.04 0.08 0.17 -0.04 4.32 4.56 3k2bA1 THR 33 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 3k2bA1 GLY 34 H 0.06 -0.08 -0.25 -0.55 8.43 7.62 3k2bA1 GLY 34 HA2 0.05 0.31 1.01 -0.51 4.01 4.86 3k2bA1 GLY 34 HA3 0.07 -0.02 0.26 -0.51 4.01 3.81 3k2bA1 GLY 36 H 0.04 -0.03 -0.06 -0.55 8.43 7.83 3k2bA1 GLY 36 HA2 0.01 0.18 0.22 -0.51 4.01 3.91 3k2bA1 GLY 36 HA3 0.02 0.19 0.43 -0.51 4.01 4.14 3k2bA1 VAL 37 H 0.01 0.29 0.05 -0.55 8.24 8.04 3k2bA1 VAL 37 HA 0.02 0.00 0.15 -0.75 4.13 3.55 3k2bA1 VAL 37 HB 0.02 0.04 -0.00 -0.04 2.12 2.14 3k2bA1 VAL 37 HG13 0.03 0.03 -0.06 -0.04 0.97 0.94 3k2bA1 VAL 37 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 3k2bA1 LYS 38 H 0.04 0.11 -0.57 -0.55 8.42 7.44 3k2bA1 LYS 38 HA 0.06 0.08 0.37 -0.75 4.32 4.07 3k2bA1 LYS 38 HB2 0.03 0.01 0.08 -0.04 1.87 1.96 3k2bA1 LYS 38 HB3 0.04 -0.02 0.15 -0.04 1.79 1.92 3k2bA1 LYS 38 HG2 0.03 -0.01 -0.18 -0.04 1.46 1.26 3k2bA1 LYS 38 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 3k2bA1 LYS 38 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3k2bA1 LYS 38 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 3k2bA1 LYS 38 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3k2bA1 LYS 38 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3k2bA1 GLN 39 H 0.08 0.23 -0.03 -0.55 8.47 8.20 3k2bA1 GLN 39 HA 0.15 0.05 0.36 -0.75 4.36 4.16 3k2bA1 GLN 39 HB2 0.12 -0.07 0.03 -0.04 2.15 2.19 3k2bA1 GLN 39 HB3 0.15 0.02 -0.07 -0.04 2.02 2.07 3k2bA1 GLN 39 HG2 0.08 -0.03 0.01 -0.04 2.40 2.43 3k2bA1 GLN 39 HG3 0.09 0.03 0.02 -0.04 2.39 2.49 3k2bA1 GLN 39 HE21 0.03 0.03 0.03 -0.04 6.97 7.02 3k2bA1 GLN 39 HE22 0.05 0.01 0.00 -0.04 7.69 7.71 3k2bA1 ALA 40 H 0.12 0.32 -0.33 -0.55 8.40 7.96 3k2bA1 ALA 40 HA 0.38 -0.00 0.16 -0.75 4.34 4.12 3k2bA1 ALA 40 HB3 -0.04 -0.01 -0.21 -0.04 1.41 1.11 3k2bA1 SER 41 H 0.12 0.54 -0.23 -0.55 8.46 8.34 3k2bA1 SER 41 HA 0.14 0.03 0.38 -0.75 4.49 4.28 3k2bA1 SER 41 HB2 0.09 -0.03 0.02 -0.04 3.95 3.99 3k2bA1 SER 41 HB3 0.12 0.11 0.15 -0.04 3.93 4.27 3k2bA1 HIS 42 H 0.25 0.43 -0.03 -0.55 8.41 8.51 3k2bA1 HIS 42 HA 0.19 0.03 0.42 -0.75 4.63 4.51 3k2bA1 HIS 42 HB2 0.12 0.02 0.14 -0.04 3.26 3.51 3k2bA1 HIS 42 HB3 0.12 0.05 0.15 -0.04 3.20 3.48 3k2bA1 HIS 42 HD2 0.09 -0.02 -0.11 -0.04 6.97 6.89 3k2bA1 HIS 42 HE1 -0.14 -0.00 0.00 -0.04 7.75 7.56 3k2bA1 LEU 43 H 0.21 0.75 -0.04 -0.55 8.37 8.75 3k2bA1 LEU 43 HA 0.02 0.19 0.69 -0.75 4.35 4.50 3k2bA1 LEU 43 HB2 0.14 0.04 -0.06 -0.04 1.64 1.73 3k2bA1 LEU 43 HB3 0.05 -0.05 0.08 -0.04 1.64 1.68 3k2bA1 LEU 43 HG 0.21 0.02 0.03 -0.04 1.64 1.85 3k2bA1 LEU 43 HD13 0.10 -0.03 -0.03 -0.04 0.93 0.93 3k2bA1 LEU 43 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.94 3k2bA1 LEU 44 H 0.13 0.33 -0.37 -0.55 8.37 7.91 3k2bA1 LEU 44 HA -0.07 0.03 0.54 -0.75 4.35 4.10 3k2bA1 LEU 44 HB2 0.34 -0.07 0.04 -0.04 1.64 1.91 3k2bA1 LEU 44 HB3 0.20 0.18 0.14 -0.04 1.64 2.13 3k2bA1 LEU 44 HG 0.24 0.02 -0.34 -0.04 1.64 1.51 3k2bA1 LEU 44 HD13 -0.19 -0.02 -0.03 -0.04 0.93 0.65 3k2bA1 LEU 44 HD23 0.27 -0.02 -0.12 -0.04 0.89 0.98 3k2bA1 LYS 45 H 0.01 0.23 -0.16 -0.55 8.42 7.95 3k2bA1 LYS 45 HA 0.03 0.06 0.62 -0.75 4.32 4.28 3k2bA1 LYS 45 HB2 -0.06 0.03 0.14 -0.04 1.87 1.93 3k2bA1 LYS 45 HB3 -0.23 0.08 0.21 -0.04 1.79 1.82 3k2bA1 LYS 45 HG2 -0.39 -0.01 0.05 -0.04 1.46 1.07 3k2bA1 LYS 45 HG3 -1.24 -0.07 -0.15 -0.04 1.46 -0.04 3k2bA1 LYS 45 HD2 -0.16 -0.03 0.24 -0.04 1.69 1.70 3k2bA1 LYS 45 HD3 -0.12 -0.02 0.17 -0.04 1.68 1.67 3k2bA1 LYS 45 HE2 -0.17 -0.04 0.09 -0.04 2.99 2.83 3k2bA1 LYS 45 HE3 -0.30 -0.10 0.04 -0.04 2.99 2.58 3k2bA1 TYR 46 H -0.09 0.52 0.07 -0.55 8.29 8.24 3k2bA1 TYR 46 HA -0.03 0.08 0.80 -0.75 4.56 4.65 3k2bA1 TYR 46 HB2 -0.35 0.10 0.15 -0.04 3.06 2.92 3k2bA1 TYR 46 HB3 -0.10 -0.08 -0.06 -0.04 2.98 2.70 3k2bA1 TYR 46 HD2 -0.30 0.05 0.04 -0.04 7.15 6.90 3k2bA1 TYR 46 HE2 0.05 -0.01 -0.00 -0.04 6.85 6.85 3k2bA1 ASP 47 H 0.08 0.22 -0.13 -0.55 8.40 8.02 3k2bA1 ASP 47 HA 0.04 0.16 0.89 -0.75 4.63 4.96 3k2bA1 ASP 47 HB2 -0.00 0.28 -0.30 -0.04 2.71 2.65 3k2bA1 ASP 47 HB3 0.02 -0.00 0.15 -0.04 2.70 2.83 3k2bA1 SER 48 H 0.04 0.24 0.09 -0.55 8.46 8.28 3k2bA1 SER 48 HA 0.03 0.11 0.36 -0.75 4.49 4.24 3k2bA1 SER 48 HB2 0.04 -0.02 0.02 -0.04 3.95 3.95 3k2bA1 SER 48 HB3 0.04 0.05 0.11 -0.04 3.93 4.08 3k2bA1 THR 49 H 0.02 -0.12 -0.54 -0.55 8.28 7.10 3k2bA1 THR 49 HA 0.00 0.28 0.98 -0.75 4.39 4.90 3k2bA1 THR 49 HB 0.03 -0.05 0.02 -0.04 4.32 4.28 3k2bA1 THR 49 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 3k2bA1 LEU 50 H 0.02 -0.07 0.00 -0.55 8.37 7.78 3k2bA1 LEU 50 HA -0.06 0.14 0.68 -0.75 4.35 4.36 3k2bA1 LEU 50 HB2 0.02 0.06 0.03 -0.04 1.64 1.71 3k2bA1 LEU 50 HB3 -0.00 0.09 -0.02 -0.04 1.64 1.67 3k2bA1 LEU 50 HG 0.09 -0.17 -0.08 -0.04 1.64 1.44 3k2bA1 LEU 50 HD13 0.13 0.01 -0.06 -0.04 0.93 0.98 3k2bA1 LEU 50 HD23 0.13 0.00 -0.03 -0.04 0.89 0.95 3k2bA1 GLY 51 H 0.02 0.28 0.03 -0.55 8.43 8.21 3k2bA1 GLY 51 HA2 0.03 0.01 0.30 -0.51 4.01 3.84 3k2bA1 GLY 51 HA3 0.00 0.18 0.67 -0.51 4.01 4.35 3k2bA1 ILE 52 H 0.04 0.08 0.13 -0.55 8.25 7.95 3k2bA1 ILE 52 HA -0.03 0.29 0.68 -0.75 4.18 4.36 3k2bA1 ILE 52 HB 0.01 -0.04 0.12 -0.04 1.89 1.93 3k2bA1 ILE 52 HG12 0.19 0.01 0.04 -0.04 1.49 1.68 3k2bA1 ILE 52 HG13 0.11 -0.10 0.10 -0.04 1.21 1.27 3k2bA1 ILE 52 HG23 -0.14 0.04 -0.11 -0.04 0.93 0.67 3k2bA1 ILE 52 HD13 0.15 -0.00 0.01 -0.04 0.88 1.00 3k2bA1 PHE 53 H 0.07 0.61 0.37 -0.55 8.34 8.84 3k2bA1 PHE 53 HA -0.04 -0.00 0.42 -0.75 4.62 4.24 3k2bA1 PHE 53 HB2 -0.06 0.23 0.22 -0.04 3.15 3.50 3k2bA1 PHE 53 HB3 -0.11 -0.09 0.25 -0.04 3.06 3.07 3k2bA1 PHE 53 HD2 -0.04 -0.04 -0.08 -0.04 7.28 7.08 3k2bA1 PHE 53 HE2 -0.09 0.00 -0.12 -0.04 7.38 7.13 3k2bA1 PHE 53 HZ -0.88 0.04 -0.12 -0.04 7.32 6.32 3k2bA1 ASP 54 H 0.06 0.16 0.14 -0.55 8.40 8.21 3k2bA1 ASP 54 HA -0.12 0.07 0.49 -0.75 4.63 4.32 3k2bA1 ASP 54 HB2 -0.03 0.03 0.15 -0.04 2.71 2.82 3k2bA1 ASP 54 HB3 -0.05 0.01 0.21 -0.04 2.70 2.83 3k2bA1 ALA 55 H -0.39 0.76 -0.01 -0.55 8.40 8.22 3k2bA1 ALA 55 HA -0.28 0.10 0.58 -0.75 4.34 3.98 3k2bA1 ALA 55 HB3 -1.02 0.02 -0.20 -0.04 1.41 0.16 3k2bA1 ASP 56 H -0.12 0.12 0.11 -0.55 8.40 7.97 3k2bA1 ASP 56 HA -0.07 0.15 0.62 -0.75 4.63 4.58 3k2bA1 ASP 56 HB2 -0.03 -0.20 0.27 -0.04 2.71 2.71 3k2bA1 ASP 56 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 3k2bA1 VAL 57 H -0.05 0.32 0.26 -0.55 8.24 8.22 3k2bA1 VAL 57 HA 0.04 0.31 1.03 -0.75 4.13 4.76 3k2bA1 VAL 57 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 3k2bA1 VAL 57 HG13 0.11 -0.00 -0.09 -0.04 0.97 0.95 3k2bA1 VAL 57 HG23 0.15 0.03 -0.19 -0.04 0.95 0.89 3k2bA1 LYS 58 H 0.05 0.43 0.29 -0.55 8.42 8.64 3k2bA1 LYS 58 HA 0.06 0.08 0.52 -0.75 4.32 4.23 3k2bA1 LYS 58 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 3k2bA1 LYS 58 HB3 0.03 0.09 -0.21 -0.04 1.79 1.66 3k2bA1 LYS 58 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 3k2bA1 LYS 58 HG3 0.03 0.04 -0.25 -0.04 1.46 1.24 3k2bA1 LYS 58 HD2 0.03 0.04 -0.04 -0.04 1.69 1.67 3k2bA1 LYS 58 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 3k2bA1 LYS 58 HE2 0.02 0.00 -0.08 -0.04 2.99 2.90 3k2bA1 LYS 58 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3k2bA1 PRO 59 HA 0.04 0.09 0.71 -0.51 4.44 4.77 3k2bA1 PRO 59 HB2 0.03 0.16 0.05 -0.04 2.28 2.48 3k2bA1 PRO 59 HB3 0.04 -0.01 0.12 -0.04 2.02 2.14 3k2bA1 PRO 59 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 3k2bA1 PRO 59 HG3 0.05 0.02 0.08 -0.04 2.03 2.13 3k2bA1 PRO 59 HD2 0.05 0.12 0.26 -0.04 3.68 4.07 3k2bA1 PRO 59 HD3 0.07 0.11 0.16 -0.04 3.65 3.94 3k2bA1 SER 60 H 0.02 0.73 0.14 -0.55 8.46 8.81 3k2bA1 SER 60 HA 0.02 0.10 0.73 -0.75 4.49 4.59 3k2bA1 SER 60 HB2 0.03 0.03 -0.29 -0.04 3.95 3.67 3k2bA1 SER 60 HB3 0.02 -0.08 -0.20 -0.04 3.93 3.63 3k2bA1 GLY 60 H 0.02 0.15 0.03 -0.55 8.43 8.08 3k2bA1 GLY 60 HA2 0.01 0.06 0.32 -0.51 4.01 3.90 3k2bA1 GLY 60 HA3 0.01 0.07 0.51 -0.51 4.01 4.09 3k2bA1 GLU 61 H 0.01 0.16 0.15 -0.55 8.60 8.37 3k2bA1 GLU 61 HA 0.02 0.22 0.85 -0.75 4.29 4.62 3k2bA1 GLU 61 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 3k2bA1 GLU 61 HB3 0.01 0.00 0.23 -0.04 1.99 2.19 3k2bA1 GLU 61 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 3k2bA1 GLU 61 HG3 0.01 -0.05 -0.11 -0.04 2.34 2.15 3k2bA1 THR 62 H 0.01 0.18 -0.10 -0.55 8.28 7.82 3k2bA1 THR 62 HA 0.01 0.20 0.93 -0.75 4.39 4.77 3k2bA1 THR 62 HB 0.01 -0.05 -0.14 -0.04 4.32 4.10 3k2bA1 THR 62 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 3k2bA1 ALA 63 H 0.01 0.31 0.10 -0.55 8.40 8.27 3k2bA1 ALA 63 HA -0.00 0.06 0.54 -0.75 4.34 4.18 3k2bA1 ALA 63 HB3 0.01 0.07 -0.11 -0.04 1.41 1.34 3k2bA1 ILE 64 H 0.01 0.76 0.31 -0.55 8.25 8.78 3k2bA1 ILE 64 HA 0.03 0.03 0.92 -0.75 4.18 4.40 3k2bA1 ILE 64 HB 0.05 0.06 -0.05 -0.04 1.89 1.91 3k2bA1 ILE 64 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.34 3k2bA1 ILE 64 HG13 0.03 0.00 -0.16 -0.04 1.21 1.04 3k2bA1 ILE 64 HG23 0.03 -0.05 -0.26 -0.04 0.93 0.61 3k2bA1 ILE 64 HD13 0.03 -0.01 -0.23 -0.04 0.88 0.63 3k2bA1 SER 65 H 0.05 0.76 0.27 -0.55 8.46 8.99 3k2bA1 SER 65 HA 0.06 0.31 0.79 -0.75 4.49 4.89 3k2bA1 SER 65 HB2 0.04 -0.07 -0.26 -0.04 3.95 3.62 3k2bA1 SER 65 HB3 0.03 -0.02 -0.20 -0.04 3.93 3.70 3k2bA1 VAL 66 H 0.10 0.76 0.03 -0.55 8.24 8.58 3k2bA1 VAL 66 HA 0.05 0.24 0.82 -0.75 4.13 4.49 3k2bA1 VAL 66 HB 0.21 0.07 0.13 -0.04 2.12 2.49 3k2bA1 VAL 66 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.88 3k2bA1 VAL 66 HG23 0.17 -0.01 -0.22 -0.04 0.95 0.85 3k2bA1 ASP 67 H 0.00 0.52 0.13 -0.55 8.40 8.50 3k2bA1 ASP 67 HA 0.00 -0.02 0.38 -0.75 4.63 4.23 3k2bA1 ASP 67 HB2 0.13 0.26 -0.03 -0.04 2.71 3.03 3k2bA1 ASP 67 HB3 0.04 0.02 0.28 -0.04 2.70 2.99 3k2bA1 GLY 68 H 0.03 0.12 -0.28 -0.55 8.43 7.75 3k2bA1 GLY 68 HA2 0.03 -0.02 0.25 -0.51 4.01 3.75 3k2bA1 GLY 68 HA3 0.03 0.13 0.40 -0.51 4.01 4.06 3k2bA1 LYS 69 H 0.08 0.47 -0.77 -0.55 8.42 7.64 3k2bA1 LYS 69 HA 0.06 0.01 0.46 -0.75 4.32 4.10 3k2bA1 LYS 69 HB2 0.13 0.15 0.15 -0.04 1.87 2.27 3k2bA1 LYS 69 HB3 0.17 -0.04 0.06 -0.04 1.79 1.94 3k2bA1 LYS 69 HG2 0.10 0.00 0.04 -0.04 1.46 1.56 3k2bA1 LYS 69 HG3 0.10 -0.01 0.05 -0.04 1.46 1.56 3k2bA1 LYS 69 HD2 0.22 -0.01 0.01 -0.04 1.69 1.87 3k2bA1 LYS 69 HD3 0.34 0.00 0.03 -0.04 1.68 2.01 3k2bA1 LYS 69 HE2 0.25 -0.05 -0.01 -0.04 2.99 3.13 3k2bA1 LYS 69 HE3 0.20 -0.06 -0.11 -0.04 2.99 2.98 3k2bA1 ILE 70 H 0.05 0.14 0.26 -0.55 8.25 8.14 3k2bA1 ILE 70 HA 0.05 0.19 0.86 -0.75 4.18 4.53 3k2bA1 ILE 70 HB 0.03 -0.02 0.14 -0.04 1.89 2.00 3k2bA1 ILE 70 HG12 0.03 -0.04 -0.17 -0.04 1.49 1.27 3k2bA1 ILE 70 HG13 0.03 0.22 0.04 -0.04 1.21 1.47 3k2bA1 ILE 70 HG23 0.02 -0.02 -0.23 -0.04 0.93 0.66 3k2bA1 ILE 70 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 3k2bA1 ILE 71 H 0.03 0.82 0.40 -0.55 8.25 8.95 3k2bA1 ILE 71 HA 0.00 0.22 0.97 -0.75 4.18 4.62 3k2bA1 ILE 71 HB 0.01 0.18 -0.11 -0.04 1.89 1.93 3k2bA1 ILE 71 HG12 -0.05 0.12 -0.45 -0.04 1.49 1.07 3k2bA1 ILE 71 HG13 -0.04 -0.08 -0.67 -0.04 1.21 0.38 3k2bA1 ILE 71 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 3k2bA1 ILE 71 HD13 -0.07 -0.00 -0.34 -0.04 0.88 0.42 3k2bA1 GLN 72 H 0.01 0.43 0.15 -0.55 8.47 8.52 3k2bA1 GLN 72 HA 0.01 0.07 0.58 -0.75 4.36 4.27 3k2bA1 GLN 72 HB2 0.04 0.27 0.34 -0.04 2.15 2.76 3k2bA1 GLN 72 HB3 0.06 -0.12 0.07 -0.04 2.02 1.99 3k2bA1 GLN 72 HG2 0.05 0.02 0.09 -0.04 2.40 2.51 3k2bA1 GLN 72 HG3 0.03 0.01 0.11 -0.04 2.39 2.50 3k2bA1 GLN 72 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 3k2bA1 GLN 72 HE22 0.02 0.02 -0.03 -0.04 7.69 7.65 3k2bA1 VAL 73 H 0.01 0.76 0.31 -0.55 8.24 8.77 3k2bA1 VAL 73 HA -0.04 0.18 0.97 -0.75 4.13 4.49 3k2bA1 VAL 73 HB -0.01 -0.06 -0.19 -0.04 2.12 1.82 3k2bA1 VAL 73 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.61 3k2bA1 VAL 73 HG23 -0.06 0.03 -0.27 -0.04 0.95 0.60 3k2bA1 VAL 74 H 0.04 0.45 0.24 -0.55 8.24 8.42 3k2bA1 VAL 74 HA -0.01 0.17 0.76 -0.75 4.13 4.30 3k2bA1 VAL 74 HB -0.07 0.03 0.15 -0.04 2.12 2.20 3k2bA1 VAL 74 HG13 0.07 0.04 -0.02 -0.04 0.97 1.02 3k2bA1 VAL 74 HG23 -0.08 -0.03 -0.12 -0.04 0.95 0.68 3k2bA1 SER 75 H -0.04 0.20 0.08 -0.55 8.46 8.16 3k2bA1 SER 75 HA 0.01 0.12 0.77 -0.75 4.49 4.63 3k2bA1 SER 75 HB2 0.01 -0.04 -0.25 -0.04 3.95 3.62 3k2bA1 SER 75 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 3k2bA1 ASN 76 H -0.03 0.19 0.01 -0.55 8.53 8.16 3k2bA1 ASN 76 HA -0.02 0.18 0.89 -0.75 4.76 5.06 3k2bA1 ASN 76 HB2 -0.09 0.07 -0.16 -0.04 2.88 2.67 3k2bA1 ASN 76 HB3 -0.13 0.03 -0.06 -0.04 2.79 2.58 3k2bA1 ASN 76 HD21 -0.05 0.02 0.00 -0.04 7.03 6.96 3k2bA1 ASN 76 HD22 -0.04 0.08 0.07 -0.04 7.74 7.81 3k2bA1 ARG 77 H 0.01 0.22 0.05 -0.55 8.46 8.19 3k2bA1 ARG 77 HA 0.10 0.05 0.27 -0.75 4.34 4.01 3k2bA1 ARG 77 HB2 0.05 0.04 0.01 -0.04 1.90 1.96 3k2bA1 ARG 77 HB3 0.09 0.01 0.11 -0.04 1.80 1.97 3k2bA1 ARG 77 HG2 0.05 -0.05 -0.07 -0.04 1.67 1.56 3k2bA1 ARG 77 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 3k2bA1 ARG 77 HD2 0.02 0.04 0.01 -0.04 3.22 3.25 3k2bA1 ARG 77 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 3k2bA1 ASN 78 H -0.04 0.06 -0.84 -0.55 8.53 7.16 3k2bA1 ASN 78 HA -0.03 0.26 0.94 -0.75 4.76 5.18 3k2bA1 ASN 78 HB2 -0.01 0.06 -0.10 -0.04 2.88 2.78 3k2bA1 ASN 78 HB3 -0.06 -0.00 0.04 -0.04 2.79 2.73 3k2bA1 ASN 78 HD21 -0.10 0.05 -0.06 -0.04 7.03 6.89 3k2bA1 ASN 78 HD22 -0.11 0.11 -0.02 -0.04 7.74 7.68 3k2bA1 PRO 79 HA -0.41 0.04 0.23 -0.51 4.44 3.79 3k2bA1 PRO 79 HB2 -0.62 0.02 -0.11 -0.04 2.28 1.54 3k2bA1 PRO 79 HB3 -1.19 0.04 -0.13 -0.04 2.02 0.70 3k2bA1 PRO 79 HG2 -1.72 0.03 -0.04 -0.04 2.03 0.26 3k2bA1 PRO 79 HG3 -0.72 0.00 -0.06 -0.04 2.03 1.21 3k2bA1 PRO 79 HD2 -0.57 0.10 0.11 -0.04 3.68 3.28 3k2bA1 PRO 79 HD3 -0.37 0.29 -0.07 -0.04 3.65 3.47 3k2bA1 SER 80 H -0.24 0.02 -0.40 -0.55 8.46 7.29 3k2bA1 SER 80 HA -0.15 0.21 0.29 -0.75 4.49 4.08 3k2bA1 SER 80 HB2 -0.11 -0.07 -0.01 -0.04 3.95 3.71 3k2bA1 SER 80 HB3 -0.09 0.06 -0.02 -0.04 3.93 3.83 3k2bA1 LEU 81 H -0.19 0.52 -0.28 -0.55 8.37 7.88 3k2bA1 LEU 81 HA -0.15 0.19 0.67 -0.75 4.35 4.31 3k2bA1 LEU 81 HB2 -0.14 -0.06 0.05 -0.04 1.64 1.45 3k2bA1 LEU 81 HB3 -0.11 -0.02 0.14 -0.04 1.64 1.61 3k2bA1 LEU 81 HG -0.10 -0.04 -0.01 -0.04 1.64 1.45 3k2bA1 LEU 81 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 3k2bA1 LEU 81 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 3k2bA1 LEU 82 H -0.42 0.66 -0.28 -0.55 8.37 7.78 3k2bA1 LEU 82 HA -0.55 0.07 0.67 -0.75 4.35 3.78 3k2bA1 LEU 82 HB2 -1.48 0.13 0.10 -0.04 1.64 0.36 3k2bA1 LEU 82 HB3 -2.58 -0.07 -0.02 -0.04 1.64 -1.06 3k2bA1 LEU 82 HG -0.47 0.03 -0.10 -0.04 1.64 1.07 3k2bA1 LEU 82 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3k2bA1 LEU 82 HD23 -0.39 0.01 -0.12 -0.04 0.89 0.35 3k2bA1 PRO 83 HA -0.08 0.13 0.45 -0.51 4.44 4.43 3k2bA1 PRO 83 HB2 0.04 0.01 0.20 -0.04 2.28 2.49 3k2bA1 PRO 83 HB3 -0.07 0.05 0.13 -0.04 2.02 2.10 3k2bA1 PRO 83 HG2 0.06 0.04 -0.08 -0.04 2.03 2.00 3k2bA1 PRO 83 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 3k2bA1 PRO 83 HD2 -0.86 0.02 0.13 -0.04 3.68 2.94 3k2bA1 PRO 83 HD3 -0.31 0.16 0.21 -0.04 3.65 3.66 3k2bA1 TRP 84 H -0.16 0.52 -0.64 -0.55 7.97 7.14 3k2bA1 TRP 84 HA 0.00 -0.03 0.31 -0.75 4.62 4.15 3k2bA1 TRP 84 HB2 0.02 0.43 -0.14 -0.04 3.23 3.51 3k2bA1 TRP 84 HB3 0.03 0.01 -0.19 -0.04 3.23 3.04 3k2bA1 TRP 84 HD1 0.13 0.24 0.01 -0.04 7.22 7.56 3k2bA1 TRP 84 HE1 0.88 -0.08 -0.09 -0.04 10.20 10.86 3k2bA1 TRP 84 HE3 -0.00 0.05 -0.54 -0.04 7.59 7.06 3k2bA1 TRP 84 HZ2 0.08 -0.06 -0.21 -0.04 7.44 7.21 3k2bA1 TRP 84 HZ3 -0.02 0.02 -0.19 -0.04 7.13 6.90 3k2bA1 TRP 84 HH2 -0.01 -0.06 -0.29 -0.04 7.19 6.79 3k2bA1 LYS 85 H 0.16 0.52 0.19 -0.55 8.42 8.75 3k2bA1 LYS 85 HA 0.12 0.13 0.39 -0.75 4.32 4.20 3k2bA1 LYS 85 HB2 0.06 -0.00 0.05 -0.04 1.87 1.94 3k2bA1 LYS 85 HB3 0.08 0.10 0.07 -0.04 1.79 2.00 3k2bA1 LYS 85 HG2 0.04 -0.03 -0.13 -0.04 1.46 1.30 3k2bA1 LYS 85 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 3k2bA1 LYS 85 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 3k2bA1 LYS 85 HD3 0.03 0.30 0.12 -0.04 1.68 2.09 3k2bA1 LYS 85 HE2 -0.04 0.26 0.21 -0.04 2.99 3.38 3k2bA1 LYS 85 HE3 0.09 -0.28 -0.34 -0.04 2.99 2.42 3k2bA1 GLU 86 H 0.09 0.07 -0.39 -0.55 8.60 7.82 3k2bA1 GLU 86 HA 0.05 0.15 0.60 -0.75 4.29 4.33 3k2bA1 GLU 86 HB2 0.03 -0.01 0.07 -0.04 2.09 2.14 3k2bA1 GLU 86 HB3 0.03 -0.05 0.04 -0.04 1.99 1.98 3k2bA1 GLU 86 HG2 0.07 0.14 0.09 -0.04 2.34 2.60 3k2bA1 GLU 86 HG3 0.06 0.03 -0.21 -0.04 2.34 2.17 3k2bA1 LEU 87 H 0.16 0.40 -0.05 -0.55 8.37 8.33 3k2bA1 LEU 87 HA 0.06 0.07 0.53 -0.75 4.35 4.27 3k2bA1 LEU 87 HB2 0.23 -0.02 0.05 -0.04 1.64 1.86 3k2bA1 LEU 87 HB3 0.08 -0.02 0.04 -0.04 1.64 1.70 3k2bA1 LEU 87 HG 0.18 0.19 0.10 -0.04 1.64 2.07 3k2bA1 LEU 87 HD13 0.37 -0.04 -0.08 -0.04 0.93 1.13 3k2bA1 LEU 87 HD23 0.07 -0.00 0.00 -0.04 0.89 0.92 3k2bA1 GLY 88 H 0.09 0.26 -0.49 -0.55 8.43 7.74 3k2bA1 GLY 88 HA2 0.04 0.08 0.21 -0.51 4.01 3.83 3k2bA1 GLY 88 HA3 0.01 0.05 0.41 -0.51 4.01 3.97 3k2bA1 ILE 89 H 0.04 0.28 -0.14 -0.55 8.25 7.88 3k2bA1 ILE 89 HA -0.18 0.07 0.27 -0.75 4.18 3.58 3k2bA1 ILE 89 HB -0.18 -0.05 -0.06 -0.04 1.89 1.57 3k2bA1 ILE 89 HG12 0.04 0.04 -0.11 -0.04 1.49 1.42 3k2bA1 ILE 89 HG13 -0.98 -0.12 -0.18 -0.04 1.21 -0.11 3k2bA1 ILE 89 HG23 -0.73 -0.02 -0.41 -0.04 0.93 -0.27 3k2bA1 ILE 89 HD13 -0.26 0.02 -0.35 -0.04 0.88 0.25 3k2bA1 ASP 90 H -0.19 0.57 0.34 -0.55 8.40 8.57 3k2bA1 ASP 90 HA 0.06 0.11 0.82 -0.75 4.63 4.86 3k2bA1 ASP 90 HB2 -0.32 0.07 0.25 -0.04 2.71 2.67 3k2bA1 ASP 90 HB3 -0.51 -0.03 0.03 -0.04 2.70 2.15 3k2bA1 ILE 91 H -0.22 0.36 0.22 -0.55 8.25 8.06 3k2bA1 ILE 91 HA -0.02 0.28 1.03 -0.75 4.18 4.72 3k2bA1 ILE 91 HB 0.07 0.07 -0.13 -0.04 1.89 1.86 3k2bA1 ILE 91 HG12 -0.04 -0.02 -0.18 -0.04 1.49 1.21 3k2bA1 ILE 91 HG13 -0.02 0.03 -0.16 -0.04 1.21 1.01 3k2bA1 ILE 91 HG23 -0.20 -0.01 -0.08 -0.04 0.93 0.59 3k2bA1 ILE 91 HD13 -0.16 -0.02 -0.53 -0.04 0.88 0.12 3k2bA1 VAL 92 H -0.15 0.56 0.25 -0.55 8.24 8.35 3k2bA1 VAL 92 HA -0.39 0.23 1.10 -0.75 4.13 4.32 3k2bA1 VAL 92 HB -0.32 0.05 0.16 -0.04 2.12 1.97 3k2bA1 VAL 92 HG13 -0.79 -0.05 -0.30 -0.04 0.97 -0.21 3k2bA1 VAL 92 HG23 -0.63 0.01 -0.24 -0.04 0.95 0.05 3k2bA1 ILE 93 H -0.31 0.79 0.35 -0.55 8.25 8.54 3k2bA1 ILE 93 HA -0.26 0.21 0.79 -0.75 4.18 4.18 3k2bA1 ILE 93 HB -0.44 -0.10 0.24 -0.04 1.89 1.54 3k2bA1 ILE 93 HG12 -0.44 0.04 -0.09 -0.04 1.49 0.97 3k2bA1 ILE 93 HG13 -1.60 0.01 -0.09 -0.04 1.21 -0.51 3k2bA1 ILE 93 HG23 -0.62 -0.01 -0.13 -0.04 0.93 0.14 3k2bA1 ILE 93 HD13 -0.34 0.02 -0.18 -0.04 0.88 0.34 3k2bA1 GLU 94 H -0.10 0.56 0.21 -0.55 8.60 8.73 3k2bA1 GLU 94 HA 0.03 0.10 0.75 -0.75 4.29 4.42 3k2bA1 GLU 94 HB2 0.02 0.08 0.02 -0.04 2.09 2.16 3k2bA1 GLU 94 HB3 0.05 -0.00 0.16 -0.04 1.99 2.16 3k2bA1 GLU 94 HG2 0.26 0.16 0.05 -0.04 2.34 2.76 3k2bA1 GLU 94 HG3 0.17 -0.16 -0.05 -0.04 2.34 2.26 3k2bA1 GLY 95 H 0.06 0.83 0.35 -0.55 8.43 9.13 3k2bA1 GLY 95 HA2 0.05 0.16 0.98 -0.51 4.01 4.69 3k2bA1 GLY 95 HA3 0.03 0.01 0.35 -0.51 4.01 3.89 3k2bA1 THR 96 H 0.14 0.08 -0.00 -0.55 8.28 7.95 3k2bA1 THR 96 HA 0.08 0.12 0.70 -0.75 4.39 4.54 3k2bA1 THR 96 HB 0.06 0.07 0.03 -0.04 4.32 4.44 3k2bA1 THR 96 HG23 0.28 0.05 -0.14 -0.04 1.22 1.37 3k2bA1 GLY 97 H 0.06 0.05 -0.11 -0.55 8.43 7.88 3k2bA1 GLY 97 HA2 0.01 0.06 0.18 -0.51 4.01 3.75 3k2bA1 GLY 97 HA3 -0.01 0.15 0.36 -0.51 4.01 4.01 3k2bA1 VAL 98 H -0.08 -0.14 -0.28 -0.55 8.24 7.18 3k2bA1 VAL 98 HA -0.16 0.26 0.83 -0.75 4.13 4.30 3k2bA1 VAL 98 HB -0.44 0.02 0.07 -0.04 2.12 1.73 3k2bA1 VAL 98 HG13 -0.14 0.06 -0.23 -0.04 0.97 0.62 3k2bA1 VAL 98 HG23 -0.73 -0.02 -0.20 -0.04 0.95 -0.04 3k2bA1 PHE 99 H 0.03 -0.06 -0.09 -0.55 8.34 7.67 3k2bA1 PHE 99 HA 0.03 0.20 0.77 -0.75 4.62 4.87 3k2bA1 PHE 99 HB2 0.10 -0.04 0.10 -0.04 3.15 3.27 3k2bA1 PHE 99 HB3 0.07 -0.00 -0.06 -0.04 3.06 3.03 3k2bA1 PHE 99 HD2 0.05 -0.07 -0.04 -0.04 7.28 7.18 3k2bA1 PHE 99 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 3k2bA1 PHE 99 HZ -0.01 0.31 0.06 -0.04 7.32 7.64 3k2bA1 VAL 100 H 0.06 0.25 -0.29 -0.55 8.24 7.71 3k2bA1 VAL 100 HA 0.10 0.27 0.84 -0.75 4.13 4.58 3k2bA1 VAL 100 HB 0.04 0.22 0.14 -0.04 2.12 2.48 3k2bA1 VAL 100 HG13 0.04 -0.03 -0.28 -0.04 0.97 0.65 3k2bA1 VAL 100 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 3k2bA1 ASP 101 H 0.11 0.09 -0.18 -0.55 8.40 7.87 3k2bA1 ASP 101 HA 0.04 0.28 0.79 -0.75 4.63 4.99 3k2bA1 ASP 101 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 3k2bA1 ASP 101 HB3 0.04 0.09 -0.07 -0.04 2.70 2.71 3k2bA1 ARG 102 H 0.04 0.26 0.12 -0.55 8.46 8.32 3k2bA1 ARG 102 HA 0.05 0.12 0.39 -0.75 4.34 4.14 3k2bA1 ARG 102 HB2 0.03 -0.04 0.15 -0.04 1.90 1.99 3k2bA1 ARG 102 HB3 0.03 0.09 -0.02 -0.04 1.80 1.86 3k2bA1 ARG 102 HG2 0.03 0.04 0.03 -0.04 1.67 1.74 3k2bA1 ARG 102 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 3k2bA1 ARG 102 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 3k2bA1 ARG 102 HD3 0.02 0.05 0.02 -0.04 3.22 3.26 3k2bA1 GLU 103 H 0.04 0.10 -0.08 -0.55 8.60 8.11 3k2bA1 GLU 103 HA 0.03 0.13 0.28 -0.75 4.29 3.97 3k2bA1 GLU 103 HB2 0.03 0.08 0.01 -0.04 2.09 2.17 3k2bA1 GLU 103 HB3 0.03 0.04 0.07 -0.04 1.99 2.08 3k2bA1 GLU 103 HG2 0.04 -0.09 -0.02 -0.04 2.34 2.23 3k2bA1 GLU 103 HG3 0.06 -0.02 -0.17 -0.04 2.34 2.16 3k2bA1 GLY 104 H 0.09 -0.06 -0.70 -0.55 8.43 7.21 3k2bA1 GLY 104 HA2 0.15 0.14 0.47 -0.51 4.01 4.26 3k2bA1 GLY 104 HA3 0.23 -0.13 0.25 -0.51 4.01 3.84 3k2bA1 ALA 105 H 0.14 0.37 0.06 -0.55 8.40 8.42 3k2bA1 ALA 105 HA 0.20 -0.02 0.35 -0.75 4.34 4.11 3k2bA1 ALA 105 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 3k2bA1 GLY 106 H 0.06 0.64 -0.23 -0.55 8.43 8.35 3k2bA1 GLY 106 HA2 0.06 0.01 0.28 -0.51 4.01 3.85 3k2bA1 GLY 106 HA3 0.03 0.11 0.21 -0.51 4.01 3.86 3k2bA1 LYS 107 H -0.05 0.61 -0.45 -0.55 8.42 7.98 3k2bA1 LYS 107 HA -0.07 0.01 0.32 -0.75 4.32 3.83 3k2bA1 LYS 107 HB2 -0.36 0.09 0.05 -0.04 1.87 1.62 3k2bA1 LYS 107 HB3 -0.27 -0.22 -0.06 -0.04 1.79 1.21 3k2bA1 LYS 107 HG2 -0.09 -0.06 0.07 -0.04 1.46 1.34 3k2bA1 LYS 107 HG3 -0.07 0.32 0.21 -0.04 1.46 1.89 3k2bA1 LYS 107 HD2 -0.20 -0.01 0.11 -0.04 1.69 1.55 3k2bA1 LYS 107 HD3 -0.24 -0.19 0.03 -0.04 1.68 1.24 3k2bA1 LYS 107 HE2 0.02 0.10 0.02 -0.04 2.99 3.09 3k2bA1 LYS 107 HE3 0.09 -0.05 0.01 -0.04 2.99 3.00 3k2bA1 HIS 108 H 0.02 0.77 -0.24 -0.55 8.41 8.42 3k2bA1 HIS 108 HA 0.23 0.04 0.34 -0.75 4.63 4.48 3k2bA1 HIS 108 HB2 0.09 0.16 -0.00 -0.04 3.26 3.47 3k2bA1 HIS 108 HB3 0.20 -0.00 -0.14 -0.04 3.20 3.21 3k2bA1 HIS 108 HD2 0.03 0.02 0.03 -0.04 6.97 7.00 3k2bA1 HIS 108 HE1 0.33 -0.05 -0.11 -0.04 7.75 7.88 3k2bA1 ILE 109 H 0.14 0.29 -0.20 -0.55 8.25 7.93 3k2bA1 ILE 109 HA 0.13 0.50 0.46 -0.75 4.18 4.52 3k2bA1 ILE 109 HB 0.07 0.03 0.17 -0.04 1.89 2.12 3k2bA1 ILE 109 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.38 3k2bA1 ILE 109 HG13 0.08 0.31 -0.19 -0.04 1.21 1.37 3k2bA1 ILE 109 HG23 0.05 0.02 -0.13 -0.04 0.93 0.82 3k2bA1 ILE 109 HD13 0.11 -0.09 -0.28 -0.04 0.88 0.58 3k2bA1 GLU 110 H 0.04 0.59 0.03 -0.55 8.60 8.72 3k2bA1 GLU 110 HA 0.03 0.01 0.31 -0.75 4.29 3.88 3k2bA1 GLU 110 HB2 -0.02 0.08 0.04 -0.04 2.09 2.15 3k2bA1 GLU 110 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 3k2bA1 GLU 110 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 3k2bA1 GLU 110 HG3 0.01 0.25 -0.14 -0.04 2.34 2.41 3k2bA1 ALA 111 H 0.10 0.03 -1.35 -0.55 8.40 6.63 3k2bA1 ALA 111 HA -0.01 0.18 0.93 -0.75 4.34 4.69 3k2bA1 ALA 111 HB3 -0.09 -0.02 0.13 -0.04 1.41 1.39 3k2bA1 GLY 112 H 0.14 0.90 -0.09 -0.55 8.43 8.83 3k2bA1 GLY 112 HA2 0.12 -0.00 0.30 -0.51 4.01 3.91 3k2bA1 GLY 112 HA3 0.20 -0.06 0.89 -0.51 4.01 4.53 3k2bA1 ALA 113 H 0.34 0.28 -0.03 -0.55 8.40 8.45 3k2bA1 ALA 113 HA 0.04 0.43 0.38 -0.75 4.34 4.44 3k2bA1 ALA 113 HB3 -0.09 -0.06 -0.24 -0.04 1.41 0.98 3k2bA1 LYS 114 H 0.11 0.33 0.32 -0.55 8.42 8.62 3k2bA1 LYS 114 HA 0.09 0.07 0.67 -0.75 4.32 4.40 3k2bA1 LYS 114 HB2 0.48 0.05 0.22 -0.04 1.87 2.58 3k2bA1 LYS 114 HB3 0.14 -0.05 0.08 -0.04 1.79 1.92 3k2bA1 LYS 114 HG2 0.19 0.13 0.17 -0.04 1.46 1.91 3k2bA1 LYS 114 HG3 0.37 -0.06 0.06 -0.04 1.46 1.78 3k2bA1 LYS 114 HD2 0.10 -0.07 0.02 -0.04 1.69 1.70 3k2bA1 LYS 114 HD3 0.10 0.07 -0.13 -0.04 1.68 1.67 3k2bA1 LYS 114 HE2 0.08 -0.05 -0.02 -0.04 2.99 2.96 3k2bA1 LYS 114 HE3 0.11 0.12 -0.01 -0.04 2.99 3.16 3k2bA1 LYS 115 H 0.15 0.61 0.32 -0.55 8.42 8.94 3k2bA1 LYS 115 HA 0.07 0.29 0.99 -0.75 4.32 4.92 3k2bA1 LYS 115 HB2 0.34 -0.06 -0.01 -0.04 1.87 2.10 3k2bA1 LYS 115 HB3 0.13 -0.07 -0.02 -0.04 1.79 1.79 3k2bA1 LYS 115 HG2 0.07 0.16 0.15 -0.04 1.46 1.79 3k2bA1 LYS 115 HG3 -0.01 0.06 -0.27 -0.04 1.46 1.20 3k2bA1 LYS 115 HD2 0.21 -0.08 -0.12 -0.04 1.69 1.66 3k2bA1 LYS 115 HD3 0.20 -0.05 -0.07 -0.04 1.68 1.72 3k2bA1 LYS 115 HE2 -0.44 -0.03 -0.05 -0.04 2.99 2.43 3k2bA1 LYS 115 HE3 -0.22 -0.04 -0.01 -0.04 2.99 2.69 3k2bA1 VAL 116 H 0.06 0.80 0.41 -0.55 8.24 8.95 3k2bA1 VAL 116 HA -0.06 0.12 1.05 -0.75 4.13 4.49 3k2bA1 VAL 116 HB 0.06 -0.02 0.06 -0.04 2.12 2.18 3k2bA1 VAL 116 HG13 0.04 -0.04 -0.14 -0.04 0.97 0.79 3k2bA1 VAL 116 HG23 0.05 0.03 -0.28 -0.04 0.95 0.71 3k2bA1 ILE 117 H -0.08 0.67 0.32 -0.55 8.25 8.62 3k2bA1 ILE 117 HA 0.01 0.33 0.97 -0.75 4.18 4.74 3k2bA1 ILE 117 HB -0.11 -0.05 0.12 -0.04 1.89 1.81 3k2bA1 ILE 117 HG12 -0.04 0.08 -0.17 -0.04 1.49 1.32 3k2bA1 ILE 117 HG13 -0.04 -0.06 -0.34 -0.04 1.21 0.73 3k2bA1 ILE 117 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 3k2bA1 ILE 117 HD13 -0.08 0.01 -0.19 -0.04 0.88 0.57 3k2bA1 ILE 118 H 0.04 0.82 0.34 -0.55 8.25 8.90 3k2bA1 ILE 118 HA 0.04 0.03 0.66 -0.75 4.18 4.17 3k2bA1 ILE 118 HB 0.06 0.00 0.18 -0.04 1.89 2.10 3k2bA1 ILE 118 HG12 0.09 -0.00 0.02 -0.04 1.49 1.56 3k2bA1 ILE 118 HG13 0.07 0.12 -0.05 -0.04 1.21 1.30 3k2bA1 ILE 118 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.73 3k2bA1 ILE 118 HD13 0.07 -0.04 -0.18 -0.04 0.88 0.69 3k2bA1 THR 119 H 0.04 0.53 0.26 -0.55 8.28 8.57 3k2bA1 THR 119 HA 0.23 0.10 0.40 -0.75 4.39 4.36 3k2bA1 THR 119 HB 0.28 -0.03 0.12 -0.04 4.32 4.64 3k2bA1 THR 119 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.04 3k2bA1 ALA 120 H 0.11 0.71 -0.41 -0.55 8.40 8.26 3k2bA1 ALA 120 HA 0.01 0.07 0.22 -0.75 4.34 3.88 3k2bA1 ALA 120 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 3k2bA1 PRO 121 HA 0.03 -0.01 0.40 -0.51 4.44 4.36 3k2bA1 PRO 121 HB2 0.01 0.05 -0.05 -0.04 2.28 2.24 3k2bA1 PRO 121 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 3k2bA1 PRO 121 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.98 3k2bA1 PRO 121 HG3 0.02 -0.13 -0.03 -0.04 2.03 1.85 3k2bA1 PRO 121 HD2 -0.00 0.13 0.10 -0.04 3.68 3.86 3k2bA1 PRO 121 HD3 -0.01 0.08 -0.02 -0.04 3.65 3.66 3k2bA1 GLY 122 H 0.02 0.10 0.15 -0.55 8.43 8.15 3k2bA1 GLY 122 HA2 0.03 0.23 0.75 -0.51 4.01 4.51 3k2bA1 GLY 122 HA3 0.03 0.01 0.24 -0.51 4.01 3.77 3k2bA1 LYS 122 H 0.03 0.64 0.37 -0.55 8.42 8.90 3k2bA1 LYS 122 HA 0.01 0.10 0.64 -0.75 4.32 4.32 3k2bA1 LYS 122 HB2 0.02 -0.12 0.12 -0.04 1.87 1.85 3k2bA1 LYS 122 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.76 3k2bA1 LYS 122 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 3k2bA1 LYS 122 HG3 0.01 0.06 -0.09 -0.04 1.46 1.40 3k2bA1 LYS 122 HD2 0.02 -0.12 -0.18 -0.04 1.69 1.36 3k2bA1 LYS 122 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3k2bA1 LYS 122 HE2 -0.00 0.00 -0.11 -0.04 2.99 2.85 3k2bA1 LYS 122 HE3 -0.00 -0.00 -0.08 -0.04 2.99 2.86 3k2bA1 GLY 123 H 0.00 0.14 0.16 -0.55 8.43 8.19 3k2bA1 GLY 123 HA2 0.00 0.05 0.34 -0.51 4.01 3.89 3k2bA1 GLY 123 HA3 0.01 0.02 0.58 -0.51 4.01 4.11 3k2bA1 ASP 124 H 0.00 0.10 0.11 -0.55 8.40 8.06 3k2bA1 ASP 124 HA -0.01 0.29 0.91 -0.75 4.63 5.06 3k2bA1 ASP 124 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.76 3k2bA1 ASP 124 HB3 -0.01 0.06 0.19 -0.04 2.70 2.90 3k2bA1 ILE 125 H -0.00 0.14 -0.45 -0.55 8.25 7.39 3k2bA1 ILE 125 HA 0.01 0.15 0.51 -0.75 4.18 4.10 3k2bA1 ILE 125 HB 0.01 -0.10 -0.08 -0.04 1.89 1.68 3k2bA1 ILE 125 HG12 0.04 0.01 -0.10 -0.04 1.49 1.39 3k2bA1 ILE 125 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.06 3k2bA1 ILE 125 HG23 0.04 0.07 -0.28 -0.04 0.93 0.72 3k2bA1 ILE 125 HD13 0.04 -0.10 -0.08 -0.04 0.88 0.70 3k2bA1 PRO 126 HA -0.15 0.04 0.45 -0.51 4.44 4.27 3k2bA1 PRO 126 HB2 0.21 -0.03 0.18 -0.04 2.28 2.60 3k2bA1 PRO 126 HB3 0.04 0.06 0.07 -0.04 2.02 2.16 3k2bA1 PRO 126 HG2 0.08 0.03 0.13 -0.04 2.03 2.22 3k2bA1 PRO 126 HG3 0.02 0.06 0.13 -0.04 2.03 2.19 3k2bA1 PRO 126 HD2 0.06 0.44 0.38 -0.04 3.68 4.51 3k2bA1 PRO 126 HD3 0.02 0.13 0.36 -0.04 3.65 4.11 3k2bA1 THR 127 H -0.27 0.18 0.23 -0.55 8.28 7.87 3k2bA1 THR 127 HA -0.11 0.15 0.87 -0.75 4.39 4.55 3k2bA1 THR 127 HB -0.13 0.04 0.08 -0.04 4.32 4.27 3k2bA1 THR 127 HG23 -0.03 -0.04 -0.24 -0.04 1.22 0.87 3k2bA1 TYR 128 H 0.05 0.63 0.30 -0.55 8.29 8.71 3k2bA1 TYR 128 HA 0.03 0.17 0.72 -0.75 4.56 4.73 3k2bA1 TYR 128 HB2 0.01 0.04 -0.05 -0.04 3.06 3.02 3k2bA1 TYR 128 HB3 0.02 -0.17 -0.11 -0.04 2.98 2.68 3k2bA1 TYR 128 HD2 0.06 -0.02 -0.25 -0.04 7.15 6.89 3k2bA1 TYR 128 HE2 0.12 0.04 -0.21 -0.04 6.85 6.76 3k2bA1 VAL 129 H 0.15 0.15 -0.03 -0.55 8.24 7.96 3k2bA1 VAL 129 HA 0.06 0.25 0.78 -0.75 4.13 4.46 3k2bA1 VAL 129 HB 0.05 -0.04 -0.01 -0.04 2.12 2.07 3k2bA1 VAL 129 HG13 0.04 0.03 -0.21 -0.04 0.97 0.78 3k2bA1 VAL 129 HG23 0.04 0.01 -0.38 -0.04 0.95 0.58 3k2bA1 VAL 130 H 0.02 0.26 0.04 -0.55 8.24 8.02 3k2bA1 VAL 130 HA 0.03 -0.12 0.41 -0.75 4.13 3.70 3k2bA1 VAL 130 HB -0.00 0.06 0.10 -0.04 2.12 2.23 3k2bA1 VAL 130 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.87 3k2bA1 VAL 130 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 3k2bA1 GLY 131 H 0.03 0.05 0.20 -0.55 8.43 8.17 3k2bA1 GLY 131 HA2 0.04 0.11 0.37 -0.51 4.01 4.02 3k2bA1 GLY 131 HA3 0.05 0.20 0.68 -0.51 4.01 4.43 3k2bA1 VAL 132 H 0.05 0.32 -0.10 -0.55 8.24 7.96 3k2bA1 VAL 132 HA 0.04 0.24 0.93 -0.75 4.13 4.59 3k2bA1 VAL 132 HB 0.05 -0.01 -0.03 -0.04 2.12 2.09 3k2bA1 VAL 132 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 3k2bA1 VAL 132 HG23 0.04 -0.01 -0.38 -0.04 0.95 0.55 3k2bA1 ASN 133 H 0.08 0.00 0.28 -0.55 8.53 8.35 3k2bA1 ASN 133 HA 0.08 0.14 0.40 -0.75 4.76 4.62 3k2bA1 ASN 133 HB2 0.11 0.02 0.23 -0.04 2.88 3.20 3k2bA1 ASN 133 HB3 0.07 0.37 -0.15 -0.04 2.79 3.03 3k2bA1 ASN 133 HD21 -0.04 0.15 -0.00 -0.04 7.03 7.10 3k2bA1 ASN 133 HD22 0.03 0.13 0.08 -0.04 7.74 7.94 3k2bA1 ALA 134 H 0.10 0.03 0.07 -0.55 8.40 8.04 3k2bA1 ALA 134 HA 0.05 0.11 0.28 -0.75 4.34 4.02 3k2bA1 ALA 134 HB3 -0.00 0.01 -0.07 -0.04 1.41 1.31 3k2bA1 ASP 135 H 0.05 -0.02 -0.53 -0.55 8.40 7.35 3k2bA1 ASP 135 HA 0.02 0.12 0.37 -0.75 4.63 4.39 3k2bA1 ASP 135 HB2 0.03 0.07 -0.01 -0.04 2.71 2.77 3k2bA1 ASP 135 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 3k2bA1 ALA 136 H 0.09 0.63 -0.29 -0.55 8.40 8.28 3k2bA1 ALA 136 HA 0.05 0.07 0.45 -0.75 4.34 4.15 3k2bA1 ALA 136 HB3 0.17 -0.01 0.09 -0.04 1.41 1.62 3k2bA1 TYR 137 H -0.09 0.33 -0.52 -0.55 8.29 7.46 3k2bA1 TYR 137 HA -0.37 -0.07 0.31 -0.75 4.56 3.68 3k2bA1 TYR 137 HB2 -0.91 -0.09 0.04 -0.04 3.06 2.05 3k2bA1 TYR 137 HB3 -0.29 0.12 0.01 -0.04 2.98 2.78 3k2bA1 TYR 137 HD2 -0.17 -0.02 -0.16 -0.04 7.15 6.76 3k2bA1 TYR 137 HE2 0.01 0.09 -0.10 -0.04 6.85 6.80 3k2bA1 SER 138 H -0.63 0.13 0.16 -0.55 8.46 7.57 3k2bA1 SER 138 HA -0.40 0.21 0.91 -0.75 4.49 4.45 3k2bA1 SER 138 HB2 -0.18 0.14 -0.02 -0.04 3.95 3.85 3k2bA1 SER 138 HB3 -0.26 -0.04 0.08 -0.04 3.93 3.67 3k2bA1 HIS 139 H -0.23 0.20 0.14 -0.55 8.41 7.98 3k2bA1 HIS 139 HA -0.28 0.12 0.34 -0.75 4.63 4.05 3k2bA1 HIS 139 HB2 -0.21 -0.07 0.24 -0.04 3.26 3.18 3k2bA1 HIS 139 HB3 -0.13 0.18 0.24 -0.04 3.20 3.44 3k2bA1 HIS 139 HD2 -0.12 0.02 0.07 -0.04 6.97 6.90 3k2bA1 HIS 139 HE1 -0.10 -0.00 -0.04 -0.04 7.75 7.56 3k2bA1 ASP 140 H -0.66 0.02 -0.47 -0.55 8.40 6.74 3k2bA1 ASP 140 HA -0.24 0.25 0.81 -0.75 4.63 4.71 3k2bA1 ASP 140 HB2 -0.20 -0.00 0.18 -0.04 2.71 2.64 3k2bA1 ASP 140 HB3 -0.50 -0.00 0.02 -0.04 2.70 2.17 3k2bA1 GLU 141 H -0.18 0.42 -0.40 -0.55 8.60 7.89 3k2bA1 GLU 141 HA -0.03 0.11 0.85 -0.75 4.29 4.47 3k2bA1 GLU 141 HB2 0.03 0.13 0.18 -0.04 2.09 2.38 3k2bA1 GLU 141 HB3 0.10 -0.02 0.02 -0.04 1.99 2.05 3k2bA1 GLU 141 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 3k2bA1 GLU 141 HG3 -0.15 -0.08 -0.16 -0.04 2.34 1.92 3k2bA1 PRO 142 HA 0.02 0.18 0.52 -0.51 4.44 4.65 3k2bA1 PRO 142 HB2 0.03 -0.04 0.01 -0.04 2.28 2.24 3k2bA1 PRO 142 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 3k2bA1 PRO 142 HG2 0.02 -0.16 0.16 -0.04 2.03 2.01 3k2bA1 PRO 142 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3k2bA1 PRO 142 HD2 -0.01 0.07 0.27 -0.04 3.68 3.98 3k2bA1 PRO 142 HD3 -0.03 0.25 0.05 -0.04 3.65 3.87 3k2bA1 ILE 143 H 0.05 0.14 -0.02 -0.55 8.25 7.87 3k2bA1 ILE 143 HA 0.07 0.29 1.14 -0.75 4.18 4.92 3k2bA1 ILE 143 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 3k2bA1 ILE 143 HG12 0.07 -0.13 -0.13 -0.04 1.49 1.25 3k2bA1 ILE 143 HG13 0.07 0.08 -0.17 -0.04 1.21 1.15 3k2bA1 ILE 143 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.70 3k2bA1 ILE 143 HD13 0.05 -0.05 -0.23 -0.04 0.88 0.61 3k2bA1 ILE 144 H 0.08 0.75 0.40 -0.55 8.25 8.94 3k2bA1 ILE 144 HA 0.12 0.22 0.95 -0.75 4.18 4.72 3k2bA1 ILE 144 HB 0.37 0.10 0.09 -0.04 1.89 2.40 3k2bA1 ILE 144 HG12 0.08 0.10 0.03 -0.04 1.49 1.65 3k2bA1 ILE 144 HG13 0.09 -0.14 -0.24 -0.04 1.21 0.87 3k2bA1 ILE 144 HG23 0.32 0.01 -0.25 -0.04 0.93 0.97 3k2bA1 ILE 144 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 3k2bA1 SER 145 H 0.08 0.74 0.28 -0.55 8.46 9.01 3k2bA1 SER 145 HA 0.07 0.17 1.11 -0.75 4.49 5.10 3k2bA1 SER 145 HB2 0.05 -0.02 -0.04 -0.04 3.95 3.89 3k2bA1 SER 145 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 3k2bA1 ASN 146 H 0.10 0.57 0.23 -0.55 8.53 8.88 3k2bA1 ASN 146 HA 0.08 0.23 0.76 -0.75 4.76 5.08 3k2bA1 ASN 146 HB2 -0.00 -0.03 -0.03 -0.04 2.88 2.77 3k2bA1 ASN 146 HB3 0.09 -0.01 0.03 -0.04 2.79 2.87 3k2bA1 ASN 146 HD21 -0.52 -0.02 -0.18 -0.04 7.03 6.27 3k2bA1 ASN 146 HD22 -1.02 -0.03 -0.09 -0.04 7.74 6.55 3k2bA1 ALA 147 H 0.09 -0.01 -0.57 -0.55 8.40 7.36 3k2bA1 ALA 147 HA 0.07 -0.07 0.10 -0.75 4.34 3.68 3k2bA1 ALA 147 HB3 0.07 0.02 -0.14 -0.04 1.41 1.33 3k2bA1 SER 148 H 0.06 0.01 0.06 -0.55 8.46 8.05 3k2bA1 SER 148 HA -0.05 0.26 0.61 -0.75 4.49 4.55 3k2bA1 SER 148 HB2 -0.02 0.00 0.17 -0.04 3.95 4.06 3k2bA1 SER 148 HB3 0.00 0.08 0.09 -0.04 3.93 4.06 3k2bA1 CYS 149 H -0.07 0.14 0.16 -0.55 8.50 8.18 3k2bA1 CYS 149 HA 0.37 0.26 0.49 -0.75 4.58 4.95 3k2bA1 CYS 149 HB2 0.38 0.03 0.07 -0.04 2.97 3.42 3k2bA1 CYS 149 HB3 -0.08 0.15 0.13 -0.04 2.97 3.13 3k2bA1 THR 150 H 0.13 0.03 -0.05 -0.55 8.28 7.84 3k2bA1 THR 150 HA -0.12 0.18 0.36 -0.75 4.39 4.05 3k2bA1 THR 150 HB 0.06 -0.10 0.01 -0.04 4.32 4.24 3k2bA1 THR 150 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 3k2bA1 THR 151 H 0.04 -0.02 -0.36 -0.55 8.28 7.39 3k2bA1 THR 151 HA -0.02 0.05 0.30 -0.75 4.39 3.97 3k2bA1 THR 151 HB 0.05 0.02 0.01 -0.04 4.32 4.35 3k2bA1 THR 151 HG23 0.01 0.05 -0.29 -0.04 1.22 0.96 3k2bA1 ASN 152 H 0.08 0.34 -0.40 -0.55 8.53 8.00 3k2bA1 ASN 152 HA 0.04 0.03 0.28 -0.75 4.76 4.36 3k2bA1 ASN 152 HB2 0.18 0.03 0.09 -0.04 2.88 3.14 3k2bA1 ASN 152 HB3 0.08 0.02 -0.05 -0.04 2.79 2.80 3k2bA1 ASN 152 HD21 0.14 0.39 0.03 -0.04 7.03 7.54 3k2bA1 ASN 152 HD22 0.25 0.34 0.01 -0.04 7.74 8.30 3k2bA1 CYS 153 H -0.18 0.11 -0.52 -0.55 8.50 7.36 3k2bA1 CYS 153 HA -0.10 0.37 0.44 -0.75 4.58 4.54 3k2bA1 CYS 153 HB2 -1.31 0.04 0.03 -0.04 2.97 1.69 3k2bA1 CYS 153 HB3 -0.72 -0.10 0.11 -0.04 2.97 2.23 3k2bA1 LEU 154 H -0.11 0.62 -0.01 -0.55 8.37 8.32 3k2bA1 LEU 154 HA -0.13 -0.01 0.28 -0.75 4.35 3.74 3k2bA1 LEU 154 HB2 -0.07 -0.07 -0.05 -0.04 1.64 1.41 3k2bA1 LEU 154 HB3 -0.09 0.00 -0.01 -0.04 1.64 1.50 3k2bA1 LEU 154 HG -0.24 0.04 -0.34 -0.04 1.64 1.06 3k2bA1 LEU 154 HD13 -0.36 -0.01 -0.14 -0.04 0.93 0.38 3k2bA1 LEU 154 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.49 3k2bA1 ALA 155 H -0.06 0.80 -0.14 -0.55 8.40 8.46 3k2bA1 ALA 155 HA -0.09 -0.06 0.21 -0.75 4.34 3.65 3k2bA1 ALA 155 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 3k2bA1 PRO 156 HA 0.07 0.09 0.35 -0.51 4.44 4.43 3k2bA1 PRO 156 HB2 0.14 0.02 -0.06 -0.04 2.28 2.34 3k2bA1 PRO 156 HB3 0.11 0.01 -0.06 -0.04 2.02 2.03 3k2bA1 PRO 156 HG2 0.07 0.16 0.01 -0.04 2.03 2.22 3k2bA1 PRO 156 HG3 0.06 -0.01 -0.08 -0.04 2.03 1.96 3k2bA1 PRO 156 HD2 0.05 0.35 -0.57 -0.04 3.68 3.47 3k2bA1 PRO 156 HD3 0.02 -0.01 -0.13 -0.04 3.65 3.50 3k2bA1 PHE 157 H 0.20 0.37 -0.23 -0.55 8.34 8.13 3k2bA1 PHE 157 HA 0.19 0.15 0.81 -0.75 4.62 5.02 3k2bA1 PHE 157 HB2 -0.14 -0.05 0.03 -0.04 3.15 2.94 3k2bA1 PHE 157 HB3 -0.19 0.04 -0.06 -0.04 3.06 2.81 3k2bA1 PHE 157 HD2 0.02 0.10 -0.13 -0.04 7.28 7.23 3k2bA1 PHE 157 HE2 -0.06 -0.03 -0.22 -0.04 7.38 7.02 3k2bA1 PHE 157 HZ -0.08 -0.04 -0.19 -0.04 7.32 6.97 3k2bA1 VAL 158 H -0.28 0.51 -0.22 -0.55 8.24 7.69 3k2bA1 VAL 158 HA -0.15 0.00 0.41 -0.75 4.13 3.64 3k2bA1 VAL 158 HB -0.20 0.16 0.00 -0.04 2.12 2.05 3k2bA1 VAL 158 HG13 -0.08 -0.01 -0.23 -0.04 0.97 0.61 3k2bA1 VAL 158 HG23 -0.44 -0.01 -0.13 -0.04 0.95 0.33 3k2bA1 LYS 159 H -0.00 0.46 -0.28 -0.55 8.42 8.04 3k2bA1 LYS 159 HA 0.01 0.02 0.33 -0.75 4.32 3.93 3k2bA1 LYS 159 HB2 0.02 0.03 0.05 -0.04 1.87 1.93 3k2bA1 LYS 159 HB3 0.06 0.20 0.10 -0.04 1.79 2.11 3k2bA1 LYS 159 HG2 0.05 -0.05 -0.37 -0.04 1.46 1.05 3k2bA1 LYS 159 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.40 3k2bA1 LYS 159 HD2 0.04 0.02 0.06 -0.04 1.69 1.77 3k2bA1 LYS 159 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 3k2bA1 LYS 159 HE2 0.04 0.15 0.03 -0.04 2.99 3.17 3k2bA1 LYS 159 HE3 0.05 -0.09 -0.05 -0.04 2.99 2.86 3k2bA1 VAL 160 H 0.16 0.21 -0.40 -0.55 8.24 7.66 3k2bA1 VAL 160 HA 0.05 0.08 0.39 -0.75 4.13 3.90 3k2bA1 VAL 160 HB 0.42 0.05 0.06 -0.04 2.12 2.62 3k2bA1 VAL 160 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.66 3k2bA1 VAL 160 HG23 0.22 0.08 0.04 -0.04 0.95 1.24 3k2bA1 LEU 161 H 0.20 0.52 -0.19 -0.55 8.37 8.35 3k2bA1 LEU 161 HA 0.23 0.02 0.27 -0.75 4.35 4.13 3k2bA1 LEU 161 HB2 0.11 0.07 0.08 -0.04 1.64 1.86 3k2bA1 LEU 161 HB3 0.13 -0.03 -0.16 -0.04 1.64 1.54 3k2bA1 LEU 161 HG 0.42 0.10 -0.00 -0.04 1.64 2.12 3k2bA1 LEU 161 HD13 0.28 -0.02 -0.16 -0.04 0.93 0.99 3k2bA1 LEU 161 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 3k2bA1 ASP 162 H 0.05 0.66 -0.21 -0.55 8.40 8.35 3k2bA1 ASP 162 HA 0.04 -0.18 0.46 -0.75 4.63 4.20 3k2bA1 ASP 162 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 3k2bA1 ASP 162 HB3 0.01 0.13 0.04 -0.04 2.70 2.84 3k2bA1 GLN 163 H 0.01 0.44 -0.27 -0.55 8.47 8.09 3k2bA1 GLN 163 HA -0.03 0.03 0.39 -0.75 4.36 4.00 3k2bA1 GLN 163 HB2 -0.01 0.41 0.25 -0.04 2.15 2.76 3k2bA1 GLN 163 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 3k2bA1 GLN 163 HG2 -0.03 -0.04 0.00 -0.04 2.40 2.30 3k2bA1 GLN 163 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.36 3k2bA1 GLN 163 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 3k2bA1 GLN 163 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 3k2bA1 LYS 164 H -0.11 0.57 -0.12 -0.55 8.42 8.21 3k2bA1 LYS 164 HA -0.30 0.13 0.60 -0.75 4.32 4.00 3k2bA1 LYS 164 HB2 -0.28 0.19 0.10 -0.04 1.87 1.84 3k2bA1 LYS 164 HB3 -1.02 -0.05 -0.07 -0.04 1.79 0.60 3k2bA1 LYS 164 HG2 -0.27 0.01 0.00 -0.04 1.46 1.17 3k2bA1 LYS 164 HG3 -0.28 -0.06 0.01 -0.04 1.46 1.09 3k2bA1 LYS 164 HD2 -0.85 -0.03 -0.03 -0.04 1.69 0.73 3k2bA1 LYS 164 HD3 -0.64 0.04 0.09 -0.04 1.68 1.13 3k2bA1 LYS 164 HE2 -0.20 -0.03 -0.00 -0.04 2.99 2.72 3k2bA1 LYS 164 HE3 -0.22 -0.03 -0.00 -0.04 2.99 2.70 3k2bA1 PHE 165 H -0.01 0.36 -0.09 -0.55 8.34 8.05 3k2bA1 PHE 165 HA -0.04 0.17 0.93 -0.75 4.62 4.93 3k2bA1 PHE 165 HB2 -0.04 0.05 -0.07 -0.04 3.15 3.06 3k2bA1 PHE 165 HB3 -0.04 -0.00 0.07 -0.04 3.06 3.04 3k2bA1 PHE 165 HD2 -0.09 0.04 -0.10 -0.04 7.28 7.10 3k2bA1 PHE 165 HE2 -0.22 -0.04 -0.12 -0.04 7.38 6.96 3k2bA1 PHE 165 HZ -0.23 -0.03 -0.38 -0.04 7.32 6.65 3k2bA1 GLY 166 H 0.05 0.19 0.10 -0.55 8.43 8.22 3k2bA1 GLY 166 HA2 0.03 0.15 0.50 -0.51 4.01 4.18 3k2bA1 GLY 166 HA3 0.04 0.03 0.49 -0.51 4.01 4.06 3k2bA1 ILE 167 H 0.03 0.09 0.10 -0.55 8.25 7.92 3k2bA1 ILE 167 HA 0.03 0.13 0.61 -0.75 4.18 4.20 3k2bA1 ILE 167 HB 0.00 0.04 0.06 -0.04 1.89 1.95 3k2bA1 ILE 167 HG12 0.04 0.02 -0.27 -0.04 1.49 1.23 3k2bA1 ILE 167 HG13 0.04 -0.11 -0.23 -0.04 1.21 0.87 3k2bA1 ILE 167 HG23 -0.00 0.00 -0.31 -0.04 0.93 0.58 3k2bA1 ILE 167 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 3k2bA1 ILE 168 H 0.01 0.62 0.42 -0.55 8.25 8.76 3k2bA1 ILE 168 HA 0.01 0.06 0.55 -0.75 4.18 4.04 3k2bA1 ILE 168 HB 0.01 0.13 0.17 -0.04 1.89 2.15 3k2bA1 ILE 168 HG12 0.01 -0.05 -0.03 -0.04 1.49 1.38 3k2bA1 ILE 168 HG13 0.02 0.03 -0.11 -0.04 1.21 1.11 3k2bA1 ILE 168 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.73 3k2bA1 ILE 168 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 3k2bA1 LYS 169 H 0.00 0.29 0.27 -0.55 8.42 8.43 3k2bA1 LYS 169 HA -0.00 0.23 0.57 -0.75 4.32 4.37 3k2bA1 LYS 169 HB2 -0.00 0.06 0.19 -0.04 1.87 2.07 3k2bA1 LYS 169 HB3 -0.00 0.10 -0.17 -0.04 1.79 1.67 3k2bA1 LYS 169 HG2 -0.00 -0.09 0.00 -0.04 1.46 1.33 3k2bA1 LYS 169 HG3 -0.00 -0.02 -0.30 -0.04 1.46 1.10 3k2bA1 LYS 169 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.53 3k2bA1 LYS 169 HD3 -0.00 0.01 -0.05 -0.04 1.68 1.60 3k2bA1 LYS 169 HE2 -0.00 0.08 -0.06 -0.04 2.99 2.97 3k2bA1 LYS 169 HE3 0.00 -0.02 -0.09 -0.04 2.99 2.83 3k2bA1 GLY 170 H -0.01 0.80 0.47 -0.55 8.43 9.15 3k2bA1 GLY 170 HA2 -0.00 0.10 0.84 -0.51 4.01 4.43 3k2bA1 GLY 170 HA3 -0.01 -0.03 0.44 -0.51 4.01 3.90 3k2bA1 THR 171 H -0.00 0.71 0.49 -0.55 8.28 8.92 3k2bA1 THR 171 HA -0.01 0.17 1.01 -0.75 4.39 4.81 3k2bA1 THR 171 HB -0.00 0.02 -0.03 -0.04 4.32 4.27 3k2bA1 THR 171 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 3k2bA1 MET 172 H -0.00 0.30 0.46 -0.55 8.47 8.67 3k2bA1 MET 172 HA 0.01 0.31 1.07 -0.75 4.52 5.15 3k2bA1 MET 172 HB2 -0.01 0.07 -0.13 -0.04 2.15 2.03 3k2bA1 MET 172 HB3 -0.01 -0.00 -0.02 -0.04 2.03 1.96 3k2bA1 MET 172 HG2 0.02 0.03 -0.15 -0.04 2.63 2.49 3k2bA1 MET 172 HG3 0.00 -0.01 -0.18 -0.04 2.56 2.33 3k2bA1 MET 172 HE3 -0.01 -0.01 -0.24 -0.04 2.10 1.81 3k2bA1 THR 173 H 0.01 0.65 0.32 -0.55 8.28 8.71 3k2bA1 THR 173 HA 0.01 0.25 0.97 -0.75 4.39 4.86 3k2bA1 THR 173 HB -0.01 0.03 0.15 -0.04 4.32 4.45 3k2bA1 THR 173 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.92 3k2bA1 THR 174 H 0.03 0.53 0.33 -0.55 8.28 8.62 3k2bA1 THR 174 HA 0.04 0.30 1.30 -0.75 4.39 5.27 3k2bA1 THR 174 HB 0.10 -0.06 -0.02 -0.04 4.32 4.30 3k2bA1 THR 174 HG23 0.08 -0.00 0.12 -0.04 1.22 1.38 3k2bA1 THR 175 H -0.02 0.40 0.25 -0.55 8.28 8.36 3k2bA1 THR 175 HA 0.03 0.19 0.70 -0.75 4.39 4.56 3k2bA1 THR 175 HB -0.07 -0.04 0.25 -0.04 4.32 4.41 3k2bA1 THR 175 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 3k2bA1 HIS 176 H 0.13 0.49 0.25 -0.55 8.41 8.74 3k2bA1 HIS 176 HA -0.04 0.00 0.87 -0.75 4.63 4.71 3k2bA1 HIS 176 HB2 0.03 -0.02 -0.11 -0.04 3.26 3.13 3k2bA1 HIS 176 HB3 0.01 0.03 -0.02 -0.04 3.20 3.18 3k2bA1 HIS 176 HD2 0.16 -0.05 -0.08 -0.04 6.97 6.95 3k2bA1 HIS 176 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.59 3k2bA1 SER 177 H -0.37 -0.02 0.02 -0.55 8.46 7.54 3k2bA1 SER 177 HA -0.09 0.13 0.54 -0.75 4.49 4.31 3k2bA1 SER 177 HB2 -0.19 -0.28 -0.13 -0.04 3.95 3.30 3k2bA1 SER 177 HB3 -0.24 0.30 -0.33 -0.04 3.93 3.61 3k2bA1 TYR 178 H -0.38 0.45 0.35 -0.55 8.29 8.16 3k2bA1 TYR 178 HA 0.06 -0.00 0.61 -0.75 4.56 4.47 3k2bA1 TYR 178 HB2 0.02 -0.04 0.06 -0.04 3.06 3.07 3k2bA1 TYR 178 HB3 0.03 0.11 0.03 -0.04 2.98 3.11 3k2bA1 TYR 178 HD2 0.03 0.06 -0.34 -0.04 7.15 6.85 3k2bA1 TYR 178 HE2 0.02 -0.03 -0.20 -0.04 6.85 6.61 3k2bA1 THR 179 H 0.17 0.09 0.21 -0.55 8.28 8.20 3k2bA1 THR 179 HA 0.15 0.30 0.94 -0.75 4.39 5.03 3k2bA1 THR 179 HB 0.07 -0.11 0.19 -0.04 4.32 4.43 3k2bA1 THR 179 HG23 0.11 0.05 -0.14 -0.04 1.22 1.20 3k2bA1 GLY 180 H 0.08 0.11 0.17 -0.55 8.43 8.24 3k2bA1 GLY 180 HA2 0.07 0.17 0.39 -0.51 4.01 4.13 3k2bA1 GLY 180 HA3 0.06 -0.02 0.37 -0.51 4.01 3.92 3k2bA1 ASP 181 H 0.06 -0.11 -0.58 -0.55 8.40 7.23 3k2bA1 ASP 181 HA 0.07 0.14 0.58 -0.75 4.63 4.67 3k2bA1 ASP 181 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 3k2bA1 ASP 181 HB3 0.05 -0.05 0.01 -0.04 2.70 2.67 3k2bA1 GLN 182 H 0.05 0.26 -0.11 -0.55 8.47 8.13 3k2bA1 GLN 182 HA -0.03 0.18 0.67 -0.75 4.36 4.43 3k2bA1 GLN 182 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 3k2bA1 GLN 182 HB3 -0.05 0.14 0.05 -0.04 2.02 2.12 3k2bA1 GLN 182 HG2 -0.07 0.08 0.10 -0.04 2.40 2.47 3k2bA1 GLN 182 HG3 -0.02 -0.17 -0.00 -0.04 2.39 2.15 3k2bA1 GLN 182 HE21 0.06 0.04 -0.03 -0.04 6.97 6.99 3k2bA1 GLN 182 HE22 -0.02 0.15 -0.03 -0.04 7.69 7.75 3k2bA1 ARG 183 H -0.03 0.46 0.06 -0.55 8.46 8.39 3k2bA1 ARG 183 HA 0.00 0.11 0.66 -0.75 4.34 4.37 3k2bA1 ARG 183 HB2 -0.01 0.11 -0.24 -0.04 1.90 1.72 3k2bA1 ARG 183 HB3 0.01 -0.03 0.01 -0.04 1.80 1.74 3k2bA1 ARG 183 HG2 0.07 0.13 -0.03 -0.04 1.67 1.80 3k2bA1 ARG 183 HG3 0.06 -0.06 -0.17 -0.04 1.67 1.46 3k2bA1 ARG 183 HD2 0.11 0.02 -0.46 -0.04 3.22 2.86 3k2bA1 ARG 183 HD3 0.15 0.09 -0.10 -0.04 3.22 3.32 3k2bA1 LEU 184 H -0.03 0.14 0.12 -0.55 8.37 8.06 3k2bA1 LEU 184 HA -0.12 0.02 0.45 -0.75 4.35 3.95 3k2bA1 LEU 184 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 3k2bA1 LEU 184 HB3 -0.03 -0.03 0.16 -0.04 1.64 1.70 3k2bA1 LEU 184 HG -0.04 0.01 -0.21 -0.04 1.64 1.36 3k2bA1 LEU 184 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.83 3k2bA1 LEU 184 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 3k2bA1 LEU 185 H -0.02 0.17 0.02 -0.55 8.37 8.00 3k2bA1 LEU 185 HA -0.03 0.13 0.82 -0.75 4.35 4.51 3k2bA1 LEU 185 HB2 -0.01 -0.01 -0.00 -0.04 1.64 1.57 3k2bA1 LEU 185 HB3 -0.01 0.05 0.02 -0.04 1.64 1.65 3k2bA1 LEU 185 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 3k2bA1 LEU 185 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 3k2bA1 LEU 185 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 3k2bA1 ASP 186 H -0.01 0.07 0.13 -0.55 8.40 8.03 3k2bA1 ASP 186 HA -0.01 0.33 0.44 -0.75 4.63 4.63 3k2bA1 ASP 186 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.80 3k2bA1 ASP 186 HB3 -0.00 0.06 -0.00 -0.04 2.70 2.72 3k2bA1 ALA 187 H 0.01 0.56 0.29 -0.55 8.40 8.71 3k2bA1 ALA 187 HA 0.01 0.11 0.80 -0.75 4.34 4.50 3k2bA1 ALA 187 HB3 0.01 -0.04 0.06 -0.04 1.41 1.40 3k2bA1 SER 188 H 0.02 0.09 0.14 -0.55 8.46 8.16 3k2bA1 SER 188 HA 0.03 0.06 0.46 -0.75 4.49 4.29 3k2bA1 SER 188 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 3k2bA1 SER 188 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.00 3k2bA1 HIS 190 H 0.07 0.31 0.16 -0.55 8.41 8.40 3k2bA1 HIS 190 HA -0.01 0.07 0.56 -0.75 4.63 4.49 3k2bA1 HIS 190 HB2 -0.01 0.16 -0.45 -0.04 3.26 2.92 3k2bA1 HIS 190 HB3 -0.01 0.15 -0.12 -0.04 3.20 3.18 3k2bA1 HIS 190 HD2 -0.01 0.17 -0.02 -0.04 6.97 7.06 3k2bA1 HIS 190 HE1 -0.01 -0.04 0.05 -0.04 7.75 7.70 3k2bA1 ARG 191 H -0.29 0.17 0.12 -0.55 8.46 7.91 3k2bA1 ARG 191 HA 0.02 0.10 0.44 -0.75 4.34 4.14 3k2bA1 ARG 191 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 3k2bA1 ARG 191 HB3 -0.05 0.03 0.12 -0.04 1.80 1.86 3k2bA1 ARG 191 HG2 -0.18 0.02 0.13 -0.04 1.67 1.60 3k2bA1 ARG 191 HG3 0.12 -0.06 0.02 -0.04 1.67 1.71 3k2bA1 ARG 191 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 3k2bA1 ARG 191 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 3k2bA1 ASP 192 H 0.83 0.06 -0.16 -0.55 8.40 8.58 3k2bA1 ASP 192 HA 0.06 0.15 0.73 -0.75 4.63 4.81 3k2bA1 ASP 192 HB2 0.08 0.06 0.08 -0.04 2.71 2.89 3k2bA1 ASP 192 HB3 -0.10 0.03 0.14 -0.04 2.70 2.73 3k2bA1 LEU 193 H 0.02 0.21 0.15 -0.55 8.37 8.20 3k2bA1 LEU 193 HA 0.01 0.19 0.38 -0.75 4.35 4.18 3k2bA1 LEU 193 HB2 0.00 -0.02 0.10 -0.04 1.64 1.68 3k2bA1 LEU 193 HB3 0.00 0.04 0.13 -0.04 1.64 1.77 3k2bA1 LEU 193 HG 0.02 0.05 0.05 -0.04 1.64 1.72 3k2bA1 LEU 193 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3k2bA1 LEU 193 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 3k2bA1 ARG 194 H -0.05 -0.06 -0.40 -0.55 8.46 7.40 3k2bA1 ARG 194 HA -0.04 0.21 0.74 -0.75 4.34 4.51 3k2bA1 ARG 194 HB2 -0.06 -0.08 0.13 -0.04 1.90 1.86 3k2bA1 ARG 194 HB3 -0.04 0.11 0.05 -0.04 1.80 1.89 3k2bA1 ARG 194 HG2 -0.02 -0.08 -0.09 -0.04 1.67 1.43 3k2bA1 ARG 194 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.56 3k2bA1 ARG 194 HD2 -0.02 0.18 0.07 -0.04 3.22 3.41 3k2bA1 ARG 194 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 3k2bA1 ARG 195 H -0.18 -0.03 -0.02 -0.55 8.46 7.68 3k2bA1 ARG 195 HA -0.16 0.13 0.33 -0.75 4.34 3.88 3k2bA1 ARG 195 HB2 -0.84 -0.06 0.07 -0.04 1.90 1.04 3k2bA1 ARG 195 HB3 -0.63 0.09 0.04 -0.04 1.80 1.26 3k2bA1 ARG 195 HG2 -0.14 0.01 -0.01 -0.04 1.67 1.49 3k2bA1 ARG 195 HG3 -0.15 0.00 0.03 -0.04 1.67 1.51 3k2bA1 ARG 195 HD2 -0.13 -0.08 0.04 -0.04 3.22 3.01 3k2bA1 ARG 195 HD3 -0.13 0.06 -0.02 -0.04 3.22 3.09 3k2bA1 ALA 196 H -0.13 -0.00 -0.96 -0.55 8.40 6.76 3k2bA1 ALA 196 HA 0.02 0.05 0.32 -0.75 4.34 3.97 3k2bA1 ALA 196 HB3 0.03 0.11 -0.01 -0.04 1.41 1.50 3k2bA1 ARG 197 H -0.05 0.44 -0.31 -0.55 8.46 7.98 3k2bA1 ARG 197 HA -0.02 -0.10 0.43 -0.75 4.34 3.89 3k2bA1 ARG 197 HB2 -0.03 0.10 0.01 -0.04 1.90 1.94 3k2bA1 ARG 197 HB3 -0.02 -0.05 -0.00 -0.04 1.80 1.69 3k2bA1 ARG 197 HG2 -0.03 0.12 0.17 -0.04 1.67 1.89 3k2bA1 ARG 197 HG3 -0.02 -0.04 0.09 -0.04 1.67 1.66 3k2bA1 ARG 197 HD2 -0.01 -0.08 -0.17 -0.04 3.22 2.92 3k2bA1 ARG 197 HD3 -0.01 0.05 0.03 -0.04 3.22 3.25 3k2bA1 ALA 198 H -0.02 -0.06 0.04 -0.55 8.40 7.81 3k2bA1 ALA 198 HA -0.05 0.14 -0.17 -0.75 4.34 3.50 3k2bA1 ALA 198 HB3 -0.03 -0.05 0.12 -0.04 1.41 1.41 3k2bA1 ALA 199 H -0.12 0.63 0.22 -0.55 8.40 8.59 3k2bA1 ALA 199 HA -0.06 0.12 0.42 -0.75 4.34 4.07 3k2bA1 ALA 199 HB3 -0.27 -0.04 -0.01 -0.04 1.41 1.04 3k2bA1 ALA 200 H -0.20 0.17 -0.07 -0.55 8.40 7.75 3k2bA1 ALA 200 HA 0.06 0.16 0.69 -0.75 4.34 4.49 3k2bA1 ALA 200 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 3k2bA1 LEU 201 H -0.01 0.27 -0.57 -0.55 8.37 7.50 3k2bA1 LEU 201 HA 0.02 0.15 0.74 -0.75 4.35 4.51 3k2bA1 LEU 201 HB2 -0.01 0.06 -0.09 -0.04 1.64 1.56 3k2bA1 LEU 201 HB3 0.00 -0.03 0.14 -0.04 1.64 1.70 3k2bA1 LEU 201 HG -0.02 -0.08 -0.43 -0.04 1.64 1.07 3k2bA1 LEU 201 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3k2bA1 LEU 201 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 3k2bA1 ASN 202 H 0.02 0.26 0.04 -0.55 8.53 8.30 3k2bA1 ASN 202 HA 0.02 0.15 0.89 -0.75 4.76 5.06 3k2bA1 ASN 202 HB2 0.00 0.11 -0.17 -0.04 2.88 2.78 3k2bA1 ASN 202 HB3 0.01 0.04 -0.10 -0.04 2.79 2.69 3k2bA1 ASN 202 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.89 3k2bA1 ASN 202 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 3k2bA1 ILE 203 H 0.02 0.20 0.16 -0.55 8.25 8.08 3k2bA1 ILE 203 HA 0.03 0.28 0.81 -0.75 4.18 4.55 3k2bA1 ILE 203 HB 0.01 -0.03 0.19 -0.04 1.89 2.02 3k2bA1 ILE 203 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 3k2bA1 ILE 203 HG13 0.02 -0.03 -0.10 -0.04 1.21 1.06 3k2bA1 ILE 203 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 3k2bA1 ILE 203 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 3k2bA1 VAL 204 H 0.03 0.78 0.17 -0.55 8.24 8.68 3k2bA1 VAL 204 HA -0.00 0.26 1.10 -0.75 4.13 4.73 3k2bA1 VAL 204 HB 0.01 -0.09 0.11 -0.04 2.12 2.11 3k2bA1 VAL 204 HG13 -0.04 -0.01 -0.32 -0.04 0.97 0.56 3k2bA1 VAL 204 HG23 -0.01 0.04 -0.29 -0.04 0.95 0.65 3k2bA1 PRO 205 HA -0.00 0.29 0.65 -0.51 4.44 4.87 3k2bA1 PRO 205 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.26 3k2bA1 PRO 205 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 3k2bA1 PRO 205 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 3k2bA1 PRO 205 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3k2bA1 PRO 205 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 3k2bA1 PRO 205 HD3 0.00 0.35 0.14 -0.04 3.65 4.10 3k2bA1 THR 206 H -0.01 0.45 0.35 -0.55 8.28 8.52 3k2bA1 THR 206 HA -0.02 -0.01 0.56 -0.75 4.39 4.17 3k2bA1 THR 206 HB -0.04 0.17 -0.22 -0.04 4.32 4.19 3k2bA1 THR 206 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.05 3k2bA1 SER 207 H -0.01 0.09 0.17 -0.55 8.46 8.16 3k2bA1 SER 207 HA -0.01 0.09 0.51 -0.75 4.49 4.33 3k2bA1 SER 207 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 3k2bA1 SER 207 HB3 -0.01 0.03 0.16 -0.04 3.93 4.08 3k2bA1 THR 208 H -0.01 0.36 0.22 -0.55 8.28 8.31 3k2bA1 THR 208 HA -0.02 0.12 0.67 -0.75 4.39 4.41 3k2bA1 THR 208 HB -0.01 0.19 -0.14 -0.04 4.32 4.32 3k2bA1 THR 208 HG23 0.00 0.03 -0.24 -0.04 1.22 0.97 3k2bA1 GLY 209 H -0.01 0.21 0.08 -0.55 8.43 8.17 3k2bA1 GLY 209 HA2 -0.01 0.24 0.79 -0.51 4.01 4.52 3k2bA1 GLY 209 HA3 -0.01 0.12 0.34 -0.51 4.01 3.96 3k2bA1 ALA 210 H -0.01 0.09 -0.44 -0.55 8.40 7.50 3k2bA1 ALA 210 HA -0.00 0.07 0.37 -0.75 4.34 4.01 3k2bA1 ALA 210 HB3 -0.00 0.02 -0.13 -0.04 1.41 1.26 3k2bA1 ALA 211 H -0.01 0.13 -0.24 -0.55 8.40 7.73 3k2bA1 ALA 211 HA -0.03 0.09 0.13 -0.75 4.34 3.77 3k2bA1 ALA 211 HB3 -0.02 0.04 -0.40 -0.04 1.41 0.99 3k2bA1 LYS 212 H -0.01 0.03 -0.46 -0.55 8.42 7.42 3k2bA1 LYS 212 HA -0.02 0.25 0.82 -0.75 4.32 4.62 3k2bA1 LYS 212 HB2 -0.01 0.02 0.07 -0.04 1.87 1.90 3k2bA1 LYS 212 HB3 -0.01 0.10 0.08 -0.04 1.79 1.91 3k2bA1 LYS 212 HG2 -0.01 -0.13 0.03 -0.04 1.46 1.30 3k2bA1 LYS 212 HG3 -0.01 0.06 -0.01 -0.04 1.46 1.45 3k2bA1 LYS 212 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 3k2bA1 LYS 212 HD3 -0.01 0.06 0.04 -0.04 1.68 1.73 3k2bA1 LYS 212 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.99 3k2bA1 LYS 212 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 3k2bA1 ALA 213 H -0.01 0.25 -0.23 -0.55 8.40 7.87 3k2bA1 ALA 213 HA -0.02 0.09 0.46 -0.75 4.34 4.12 3k2bA1 ALA 213 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 3k2bA1 VAL 214 H -0.03 0.41 -0.37 -0.55 8.24 7.70 3k2bA1 VAL 214 HA -0.03 -0.00 0.25 -0.75 4.13 3.59 3k2bA1 VAL 214 HB -0.04 0.18 -0.09 -0.04 2.12 2.13 3k2bA1 VAL 214 HG13 -0.06 0.00 -0.18 -0.04 0.97 0.69 3k2bA1 VAL 214 HG23 -0.06 0.08 -0.11 -0.04 0.95 0.83 3k2bA1 ALA 215 H -0.02 0.23 -0.57 -0.55 8.40 7.50 3k2bA1 ALA 215 HA -0.02 0.22 0.10 -0.75 4.34 3.90 3k2bA1 ALA 215 HB3 -0.02 0.06 -0.07 -0.04 1.41 1.34 3k2bA1 LEU 216 H -0.02 0.37 -0.63 -0.55 8.37 7.54 3k2bA1 LEU 216 HA -0.03 0.06 0.43 -0.75 4.35 4.06 3k2bA1 LEU 216 HB2 -0.03 0.25 0.13 -0.04 1.64 1.94 3k2bA1 LEU 216 HB3 -0.06 -0.02 -0.04 -0.04 1.64 1.47 3k2bA1 LEU 216 HG -0.03 -0.01 0.06 -0.04 1.64 1.62 3k2bA1 LEU 216 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 3k2bA1 LEU 216 HD23 -0.03 0.00 0.00 -0.04 0.89 0.82 3k2bA1 VAL 217 H -0.02 0.22 -0.21 -0.55 8.24 7.67 3k2bA1 VAL 217 HA -0.01 0.22 0.73 -0.75 4.13 4.31 3k2bA1 VAL 217 HB 0.03 -0.09 -0.06 -0.04 2.12 1.96 3k2bA1 VAL 217 HG13 -0.02 0.02 -0.31 -0.04 0.97 0.62 3k2bA1 VAL 217 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 3k2bA1 LEU 218 H -0.01 0.37 -0.34 -0.55 8.37 7.84 3k2bA1 LEU 218 HA 0.00 0.18 0.64 -0.75 4.35 4.42 3k2bA1 LEU 218 HB2 -0.02 0.03 -0.00 -0.04 1.64 1.60 3k2bA1 LEU 218 HB3 -0.01 -0.08 -0.00 -0.04 1.64 1.51 3k2bA1 LEU 218 HG 0.00 -0.03 -0.34 -0.04 1.64 1.22 3k2bA1 LEU 218 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3k2bA1 LEU 218 HD23 0.01 0.04 0.03 -0.04 0.89 0.93 3k2bA1 PRO 219 HA -0.01 0.22 0.48 -0.51 4.44 4.62 3k2bA1 PRO 219 HB2 -0.00 -0.03 0.06 -0.04 2.28 2.27 3k2bA1 PRO 219 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3k2bA1 PRO 219 HG2 -0.00 0.02 0.03 -0.04 2.03 2.04 3k2bA1 PRO 219 HG3 -0.01 0.15 0.03 -0.04 2.03 2.16 3k2bA1 PRO 219 HD2 0.00 0.07 0.05 -0.04 3.68 3.77 3k2bA1 PRO 219 HD3 -0.00 0.21 -0.39 -0.04 3.65 3.42 3k2bA1 ASN 220 H -0.00 0.13 -0.27 -0.55 8.53 7.84 3k2bA1 ASN 220 HA -0.00 0.07 0.31 -0.75 4.76 4.37 3k2bA1 ASN 220 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 3k2bA1 ASN 220 HB3 -0.00 -0.00 -0.05 -0.04 2.79 2.69 3k2bA1 ASN 220 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 3k2bA1 ASN 220 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.58 3k2bA1 LEU 221 H -0.01 0.46 -0.72 -0.55 8.37 7.55 3k2bA1 LEU 221 HA -0.01 0.21 0.75 -0.75 4.35 4.55 3k2bA1 LEU 221 HB2 -0.02 0.27 -0.10 -0.04 1.64 1.75 3k2bA1 LEU 221 HB3 -0.03 -0.13 -0.06 -0.04 1.64 1.38 3k2bA1 LEU 221 HG -0.04 -0.05 -0.18 -0.04 1.64 1.33 3k2bA1 LEU 221 HD13 -0.03 -0.00 -0.12 -0.04 0.93 0.74 3k2bA1 LEU 221 HD23 -0.01 0.04 -0.33 -0.04 0.89 0.55 3k2bA1 LYS 222 H -0.01 0.73 0.06 -0.55 8.42 8.65 3k2bA1 LYS 222 HA -0.01 -0.08 0.50 -0.75 4.32 3.97 3k2bA1 LYS 222 HB2 -0.01 0.03 0.17 -0.04 1.87 2.02 3k2bA1 LYS 222 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 3k2bA1 LYS 222 HG2 -0.01 0.02 -0.32 -0.04 1.46 1.11 3k2bA1 LYS 222 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.37 3k2bA1 LYS 222 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 3k2bA1 LYS 222 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.67 3k2bA1 LYS 222 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.88 3k2bA1 LYS 222 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3k2bA1 GLY 223 H -0.01 0.08 0.21 -0.55 8.43 8.17 3k2bA1 GLY 223 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.84 3k2bA1 GLY 223 HA3 -0.01 0.12 0.47 -0.51 4.01 4.08 3k2bA1 LYS 224 H -0.01 0.36 -0.74 -0.55 8.42 7.48 3k2bA1 LYS 224 HA -0.01 0.15 0.67 -0.75 4.32 4.38 3k2bA1 LYS 224 HB2 -0.01 0.04 -0.03 -0.04 1.87 1.83 3k2bA1 LYS 224 HB3 -0.01 -0.11 -0.03 -0.04 1.79 1.60 3k2bA1 LYS 224 HG2 -0.00 -0.00 0.00 -0.04 1.46 1.41 3k2bA1 LYS 224 HG3 -0.01 0.13 -0.14 -0.04 1.46 1.41 3k2bA1 LYS 224 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.65 3k2bA1 LYS 224 HD3 -0.00 0.10 -0.09 -0.04 1.68 1.65 3k2bA1 LYS 224 HE2 0.00 -0.03 0.11 -0.04 2.99 3.03 3k2bA1 LYS 224 HE3 -0.00 -0.10 0.08 -0.04 2.99 2.93 3k2bA1 LEU 225 H -0.02 0.13 -0.07 -0.55 8.37 7.87 3k2bA1 LEU 225 HA -0.01 0.48 1.14 -0.75 4.35 5.21 3k2bA1 LEU 225 HB2 -0.03 0.09 -0.04 -0.04 1.64 1.62 3k2bA1 LEU 225 HB3 -0.03 -0.06 -0.09 -0.04 1.64 1.42 3k2bA1 LEU 225 HG -0.03 0.03 -0.30 -0.04 1.64 1.29 3k2bA1 LEU 225 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 3k2bA1 LEU 225 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 3k2bA1 ASN 226 H -0.01 0.46 0.38 -0.55 8.53 8.81 3k2bA1 ASN 226 HA -0.01 0.07 0.74 -0.75 4.76 4.81 3k2bA1 ASN 226 HB2 -0.01 -0.05 0.18 -0.04 2.88 2.96 3k2bA1 ASN 226 HB3 -0.01 0.09 -0.07 -0.04 2.79 2.77 3k2bA1 ASN 226 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.96 3k2bA1 ASN 226 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.69 3k2bA1 GLY 227 H -0.01 0.30 0.30 -0.55 8.43 8.47 3k2bA1 GLY 227 HA2 -0.00 0.13 0.67 -0.51 4.01 4.30 3k2bA1 GLY 227 HA3 -0.00 -0.04 0.46 -0.51 4.01 3.92 3k2bA1 ILE 228 H 0.00 0.62 0.46 -0.55 8.25 8.78 3k2bA1 ILE 228 HA -0.00 0.09 0.88 -0.75 4.18 4.39 3k2bA1 ILE 228 HB -0.00 0.01 0.18 -0.04 1.89 2.04 3k2bA1 ILE 228 HG12 0.00 0.03 -0.03 -0.04 1.49 1.45 3k2bA1 ILE 228 HG13 0.00 0.05 0.14 -0.04 1.21 1.36 3k2bA1 ILE 228 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 3k2bA1 ILE 228 HD13 0.01 0.00 -0.46 -0.04 0.88 0.38 3k2bA1 ALA 229 H -0.00 0.43 0.35 -0.55 8.40 8.63 3k2bA1 ALA 229 HA 0.03 0.11 1.04 -0.75 4.34 4.76 3k2bA1 ALA 229 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3k2bA1 LEU 230 H 0.04 0.58 0.24 -0.55 8.37 8.68 3k2bA1 LEU 230 HA 0.02 0.20 0.59 -0.75 4.35 4.40 3k2bA1 LEU 230 HB2 0.02 -0.06 0.05 -0.04 1.64 1.61 3k2bA1 LEU 230 HB3 0.02 0.05 -0.08 -0.04 1.64 1.59 3k2bA1 LEU 230 HG 0.01 -0.08 -0.43 -0.04 1.64 1.10 3k2bA1 LEU 230 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 3k2bA1 LEU 230 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 3k2bA1 ARG 231 H 0.03 0.60 0.15 -0.55 8.46 8.68 3k2bA1 ARG 231 HA 0.10 0.24 0.66 -0.75 4.34 4.59 3k2bA1 ARG 231 HB2 0.04 0.01 0.18 -0.04 1.90 2.08 3k2bA1 ARG 231 HB3 0.11 0.05 0.01 -0.04 1.80 1.93 3k2bA1 ARG 231 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.60 3k2bA1 ARG 231 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 3k2bA1 ARG 231 HD2 0.11 0.13 -0.09 -0.04 3.22 3.33 3k2bA1 ARG 231 HD3 0.08 -0.03 -0.11 -0.04 3.22 3.12 3k2bA1 VAL 232 H 0.08 0.61 0.38 -0.55 8.24 8.76 3k2bA1 VAL 232 HA 0.07 0.38 1.08 -0.75 4.13 4.90 3k2bA1 VAL 232 HB 0.05 0.03 0.03 -0.04 2.12 2.19 3k2bA1 VAL 232 HG13 0.04 0.02 -0.19 -0.04 0.97 0.80 3k2bA1 VAL 232 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 3k2bA1 PRO 233 HA 0.40 0.09 0.45 -0.51 4.44 4.87 3k2bA1 PRO 233 HB2 0.09 -0.02 0.14 -0.04 2.28 2.45 3k2bA1 PRO 233 HB3 0.13 0.06 0.09 -0.04 2.02 2.26 3k2bA1 PRO 233 HG2 0.06 -0.00 -0.16 -0.04 2.03 1.88 3k2bA1 PRO 233 HG3 0.09 0.03 0.00 -0.04 2.03 2.11 3k2bA1 PRO 233 HD2 0.06 0.01 0.08 -0.04 3.68 3.80 3k2bA1 PRO 233 HD3 0.07 0.45 0.22 -0.04 3.65 4.35 3k2bA1 THR 234 H -0.08 0.69 0.31 -0.55 8.28 8.65 3k2bA1 THR 234 HA -0.06 0.22 0.91 -0.75 4.39 4.71 3k2bA1 THR 234 HB -0.08 0.02 0.07 -0.04 4.32 4.29 3k2bA1 THR 234 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 3k2bA1 PRO 235 HA -0.74 0.15 0.65 -0.51 4.44 3.99 3k2bA1 PRO 235 HB2 -0.04 -0.03 0.01 -0.04 2.28 2.19 3k2bA1 PRO 235 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3k2bA1 PRO 235 HG2 -0.07 -0.00 0.14 -0.04 2.03 2.05 3k2bA1 PRO 235 HG3 -0.02 0.09 0.09 -0.04 2.03 2.15 3k2bA1 PRO 235 HD2 -0.07 0.11 0.28 -0.04 3.68 3.95 3k2bA1 PRO 235 HD3 -0.03 0.18 0.15 -0.04 3.65 3.91 3k2bA1 ASN 236 H -0.13 0.28 0.03 -0.55 8.53 8.16 3k2bA1 ASN 236 HA -0.12 0.06 0.59 -0.75 4.76 4.53 3k2bA1 ASN 236 HB2 -0.04 0.12 -0.23 -0.04 2.88 2.70 3k2bA1 ASN 236 HB3 -0.04 0.07 -0.04 -0.04 2.79 2.75 3k2bA1 ASN 236 HD21 0.07 -0.20 0.05 -0.04 7.03 6.91 3k2bA1 ASN 236 HD22 0.01 0.17 -0.03 -0.04 7.74 7.85 3k2bA1 VAL 237 H -0.13 -0.10 0.18 -0.55 8.24 7.63 3k2bA1 VAL 237 HA -0.15 -0.06 0.66 -0.75 4.13 3.83 3k2bA1 VAL 237 HB 0.00 0.27 0.45 -0.04 2.12 2.81 3k2bA1 VAL 237 HG13 0.16 0.06 -0.10 -0.04 0.97 1.04 3k2bA1 VAL 237 HG23 0.01 -0.02 -0.26 -0.04 0.95 0.64 3k2bA1 SER 238 H -0.53 0.68 0.45 -0.55 8.46 8.51 3k2bA1 SER 238 HA -0.21 0.31 1.02 -0.75 4.49 4.85 3k2bA1 SER 238 HB2 -1.26 -0.00 -0.01 -0.04 3.95 2.63 3k2bA1 SER 238 HB3 -0.36 0.09 0.11 -0.04 3.93 3.74 3k2bA1 VAL 239 H -0.09 0.59 0.28 -0.55 8.24 8.46 3k2bA1 VAL 239 HA -0.08 0.30 0.95 -0.75 4.13 4.54 3k2bA1 VAL 239 HB -0.98 -0.01 -0.16 -0.04 2.12 0.93 3k2bA1 VAL 239 HG13 -0.33 0.01 0.03 -0.04 0.97 0.63 3k2bA1 VAL 239 HG23 -0.81 0.03 -0.18 -0.04 0.95 -0.05 3k2bA1 VAL 240 H -0.06 0.52 0.30 -0.55 8.24 8.45 3k2bA1 VAL 240 HA 0.03 0.14 1.04 -0.75 4.13 4.58 3k2bA1 VAL 240 HB 0.06 -0.04 -0.07 -0.04 2.12 2.02 3k2bA1 VAL 240 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 3k2bA1 VAL 240 HG23 0.20 -0.01 -0.21 -0.04 0.95 0.89 3k2bA1 ASP 241 H -0.01 0.73 0.30 -0.55 8.40 8.87 3k2bA1 ASP 241 HA -0.06 0.18 0.82 -0.75 4.63 4.81 3k2bA1 ASP 241 HB2 -0.07 -0.03 0.08 -0.04 2.71 2.65 3k2bA1 ASP 241 HB3 -0.02 -0.00 0.35 -0.04 2.70 2.99 3k2bA1 LEU 242 H 0.07 0.68 0.26 -0.55 8.37 8.83 3k2bA1 LEU 242 HA 0.04 0.17 1.12 -0.75 4.35 4.93 3k2bA1 LEU 242 HB2 0.16 -0.08 -0.10 -0.04 1.64 1.58 3k2bA1 LEU 242 HB3 0.33 -0.01 0.06 -0.04 1.64 1.98 3k2bA1 LEU 242 HG 0.06 0.04 -0.46 -0.04 1.64 1.24 3k2bA1 LEU 242 HD13 -0.04 0.04 -0.10 -0.04 0.93 0.79 3k2bA1 LEU 242 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.55 3k2bA1 VAL 243 H 0.02 0.65 0.38 -0.55 8.24 8.73 3k2bA1 VAL 243 HA 0.02 0.37 1.16 -0.75 4.13 4.94 3k2bA1 VAL 243 HB 0.00 -0.04 0.15 -0.04 2.12 2.19 3k2bA1 VAL 243 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 3k2bA1 VAL 243 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.72 3k2bA1 VAL 244 H 0.01 0.64 0.33 -0.55 8.24 8.67 3k2bA1 VAL 244 HA 0.00 0.21 1.23 -0.75 4.13 4.82 3k2bA1 VAL 244 HB 0.00 0.08 -0.03 -0.04 2.12 2.13 3k2bA1 VAL 244 HG13 -0.00 -0.04 -0.27 -0.04 0.97 0.63 3k2bA1 VAL 244 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.74 3k2bA1 GLN 245 H -0.00 0.72 0.43 -0.55 8.47 9.07 3k2bA1 GLN 245 HA -0.01 0.29 1.10 -0.75 4.36 4.99 3k2bA1 GLN 245 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 3k2bA1 GLN 245 HB3 0.00 -0.04 0.27 -0.04 2.02 2.21 3k2bA1 GLN 245 HG2 0.00 0.03 -0.18 -0.04 2.40 2.22 3k2bA1 GLN 245 HG3 -0.00 0.06 0.02 -0.04 2.39 2.44 3k2bA1 GLN 245 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 3k2bA1 GLN 245 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 3k2bA1 VAL 246 H -0.02 0.56 0.30 -0.55 8.24 8.53 3k2bA1 VAL 246 HA 0.03 0.21 0.97 -0.75 4.13 4.59 3k2bA1 VAL 246 HB 0.09 0.14 0.03 -0.04 2.12 2.34 3k2bA1 VAL 246 HG13 -0.01 -0.05 -0.29 -0.04 0.97 0.58 3k2bA1 VAL 246 HG23 -0.09 0.03 0.00 -0.04 0.95 0.85 3k2bA1 SER 247 H 0.06 0.65 0.42 -0.55 8.46 9.05 3k2bA1 SER 247 HA 0.03 0.02 0.63 -0.75 4.49 4.42 3k2bA1 SER 247 HB2 0.04 0.08 0.23 -0.04 3.95 4.27 3k2bA1 SER 247 HB3 0.03 -0.09 0.05 -0.04 3.93 3.87 3k2bA1 LYS 248 H 0.10 0.51 0.25 -0.55 8.42 8.73 3k2bA1 LYS 248 HA 0.07 0.01 0.62 -0.75 4.32 4.26 3k2bA1 LYS 248 HB2 0.06 -0.02 0.10 -0.04 1.87 1.97 3k2bA1 LYS 248 HB3 0.21 0.01 0.24 -0.04 1.79 2.21 3k2bA1 LYS 248 HG2 0.18 0.16 -0.35 -0.04 1.46 1.40 3k2bA1 LYS 248 HG3 0.08 -0.07 0.04 -0.04 1.46 1.47 3k2bA1 LYS 248 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 3k2bA1 LYS 248 HD3 0.07 0.10 0.07 -0.04 1.68 1.88 3k2bA1 LYS 248 HE2 0.18 0.06 -0.05 -0.04 2.99 3.15 3k2bA1 LYS 248 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96 3k2bA1 LYS 249 H 0.06 0.07 0.17 -0.55 8.42 8.17 3k2bA1 LYS 249 HA 0.02 0.15 0.42 -0.75 4.32 4.15 3k2bA1 LYS 249 HB2 0.07 -0.06 0.12 -0.04 1.87 1.95 3k2bA1 LYS 249 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 3k2bA1 LYS 249 HG2 0.03 0.04 -0.05 -0.04 1.46 1.43 3k2bA1 LYS 249 HG3 0.04 0.04 0.08 -0.04 1.46 1.57 3k2bA1 LYS 249 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 3k2bA1 LYS 249 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 3k2bA1 LYS 249 HE2 0.02 0.01 0.02 -0.04 2.99 3.01 3k2bA1 LYS 249 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 3k2bA1 THR 250 H -0.03 0.75 0.37 -0.55 8.28 8.82 3k2bA1 THR 250 HA 0.04 0.12 0.74 -0.75 4.39 4.54 3k2bA1 THR 250 HB -0.14 0.17 -0.30 -0.04 4.32 4.01 3k2bA1 THR 250 HG23 -0.62 0.00 -0.18 -0.04 1.22 0.38 3k2bA1 PHE 251 H -0.67 0.21 0.18 -0.55 8.34 7.51 3k2bA1 PHE 251 HA -0.05 0.17 0.68 -0.75 4.62 4.67 3k2bA1 PHE 251 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.15 3k2bA1 PHE 251 HB3 -0.01 0.16 -0.01 -0.04 3.06 3.16 3k2bA1 PHE 251 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.05 3k2bA1 PHE 251 HE2 0.03 0.08 -0.04 -0.04 7.38 7.41 3k2bA1 PHE 251 HZ 0.03 0.08 -0.02 -0.04 7.32 7.37 3k2bA1 ALA 252 H 0.10 0.22 0.08 -0.55 8.40 8.25 3k2bA1 ALA 252 HA -0.03 0.06 0.20 -0.75 4.34 3.81 3k2bA1 ALA 252 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 3k2bA1 GLU 253 H 0.24 0.10 -0.21 -0.55 8.60 8.18 3k2bA1 GLU 253 HA 0.07 0.08 0.40 -0.75 4.29 4.09 3k2bA1 GLU 253 HB2 0.51 -0.03 0.04 -0.04 2.09 2.57 3k2bA1 GLU 253 HB3 0.19 0.05 -0.03 -0.04 1.99 2.16 3k2bA1 GLU 253 HG2 0.14 0.05 0.01 -0.04 2.34 2.50 3k2bA1 GLU 253 HG3 0.11 0.04 0.02 -0.04 2.34 2.46 3k2bA1 GLU 254 H -0.66 0.21 -0.14 -0.55 8.60 7.47 3k2bA1 GLU 254 HA -0.19 0.07 0.44 -0.75 4.29 3.87 3k2bA1 GLU 254 HB2 -1.53 -0.01 0.11 -0.04 2.09 0.62 3k2bA1 GLU 254 HB3 -0.89 -0.06 0.18 -0.04 1.99 1.18 3k2bA1 GLU 254 HG2 0.22 0.04 -0.20 -0.04 2.34 2.36 3k2bA1 GLU 254 HG3 -0.09 -0.00 0.03 -0.04 2.34 2.24 3k2bA1 VAL 255 H -0.24 0.35 -0.22 -0.55 8.24 7.59 3k2bA1 VAL 255 HA -0.03 0.09 0.35 -0.75 4.13 3.78 3k2bA1 VAL 255 HB -0.11 0.13 0.07 -0.04 2.12 2.17 3k2bA1 VAL 255 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 3k2bA1 VAL 255 HG23 -0.54 0.01 -0.15 -0.04 0.95 0.22 3k2bA1 ASN 256 H -0.00 0.53 -0.02 -0.55 8.53 8.49 3k2bA1 ASN 256 HA 0.29 -0.03 0.38 -0.75 4.76 4.66 3k2bA1 ASN 256 HB2 0.05 0.10 0.15 -0.04 2.88 3.15 3k2bA1 ASN 256 HB3 0.09 -0.04 -0.01 -0.04 2.79 2.79 3k2bA1 ASN 256 HD21 0.06 0.42 0.12 -0.04 7.03 7.59 3k2bA1 ASN 256 HD22 0.06 -0.05 -0.03 -0.04 7.74 7.69 3k2bA1 ALA 257 H 0.00 0.56 -0.21 -0.55 8.40 8.20 3k2bA1 ALA 257 HA 0.03 -0.03 0.33 -0.75 4.34 3.92 3k2bA1 ALA 257 HB3 0.00 0.05 0.10 -0.04 1.41 1.52 3k2bA1 ALA 258 H -0.08 0.47 -0.31 -0.55 8.40 7.94 3k2bA1 ALA 258 HA -0.07 0.01 0.42 -0.75 4.34 3.94 3k2bA1 ALA 258 HB3 -0.20 0.05 0.08 -0.04 1.41 1.29 3k2bA1 PHE 259 H -0.14 0.48 -0.14 -0.55 8.34 7.98 3k2bA1 PHE 259 HA 0.05 -0.00 0.37 -0.75 4.62 4.28 3k2bA1 PHE 259 HB2 0.01 0.13 0.18 -0.04 3.15 3.43 3k2bA1 PHE 259 HB3 0.01 -0.06 -0.08 -0.04 3.06 2.88 3k2bA1 PHE 259 HD2 0.04 -0.03 -0.06 -0.04 7.28 7.19 3k2bA1 PHE 259 HE2 0.13 0.01 -0.05 -0.04 7.38 7.42 3k2bA1 PHE 259 HZ 0.26 0.00 -0.11 -0.04 7.32 7.44 3k2bA1 ARG 260 H 0.14 0.64 -0.05 -0.55 8.46 8.64 3k2bA1 ARG 260 HA 0.08 -0.02 0.33 -0.75 4.34 3.97 3k2bA1 ARG 260 HB2 0.05 0.13 0.11 -0.04 1.90 2.15 3k2bA1 ARG 260 HB3 0.05 -0.01 0.00 -0.04 1.80 1.80 3k2bA1 ARG 260 HG2 0.05 -0.06 -0.00 -0.04 1.67 1.62 3k2bA1 ARG 260 HG3 0.09 0.09 -0.05 -0.04 1.67 1.76 3k2bA1 ARG 260 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 3k2bA1 ARG 260 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 3k2bA1 ASP 261 H 0.04 0.58 -0.28 -0.55 8.40 8.20 3k2bA1 ASP 261 HA 0.03 0.00 0.36 -0.75 4.63 4.26 3k2bA1 ASP 261 HB2 -0.00 0.19 0.25 -0.04 2.71 3.11 3k2bA1 ASP 261 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 3k2bA1 SER 262 H 0.06 0.72 0.04 -0.55 8.46 8.73 3k2bA1 SER 262 HA 0.05 -0.10 0.44 -0.75 4.49 4.13 3k2bA1 SER 262 HB2 0.16 0.10 0.13 -0.04 3.95 4.30 3k2bA1 SER 262 HB3 0.11 -0.08 0.01 -0.04 3.93 3.93 3k2bA1 ALA 263 H 0.11 0.85 -0.27 -0.55 8.40 8.54 3k2bA1 ALA 263 HA 0.10 -0.00 0.20 -0.75 4.34 3.89 3k2bA1 ALA 263 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 3k2bA1 GLU 264 H 0.06 0.50 -0.34 -0.55 8.60 8.27 3k2bA1 GLU 264 HA 0.06 0.08 0.73 -0.75 4.29 4.41 3k2bA1 GLU 264 HB2 0.04 0.07 0.10 -0.04 2.09 2.26 3k2bA1 GLU 264 HB3 0.04 -0.07 0.15 -0.04 1.99 2.07 3k2bA1 GLU 264 HG2 0.04 0.25 0.03 -0.04 2.34 2.62 3k2bA1 GLU 264 HG3 0.03 -0.09 0.01 -0.04 2.34 2.26 3k2bA1 LYS 265 H 0.06 0.34 -0.26 -0.55 8.42 8.00 3k2bA1 LYS 265 HA 0.04 0.23 1.07 -0.75 4.32 4.90 3k2bA1 LYS 265 HB2 0.03 0.11 -0.01 -0.04 1.87 1.96 3k2bA1 LYS 265 HB3 0.03 -0.25 0.23 -0.04 1.79 1.75 3k2bA1 LYS 265 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.42 3k2bA1 LYS 265 HG3 0.02 0.08 0.04 -0.04 1.46 1.56 3k2bA1 LYS 265 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3k2bA1 LYS 265 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3k2bA1 LYS 265 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 3k2bA1 LYS 265 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.89 3k2bA1 GLU 266 H 0.04 0.09 0.20 -0.55 8.60 8.39 3k2bA1 GLU 266 HA 0.04 0.11 0.49 -0.75 4.29 4.17 3k2bA1 GLU 266 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 3k2bA1 GLU 266 HB3 0.03 -0.03 0.16 -0.04 1.99 2.11 3k2bA1 GLU 266 HG2 0.06 -0.04 0.02 -0.04 2.34 2.33 3k2bA1 GLU 266 HG3 0.05 0.06 -0.08 -0.04 2.34 2.33 3k2bA1 LEU 267 H 0.07 0.40 -0.10 -0.55 8.37 8.19 3k2bA1 LEU 267 HA 0.08 0.26 0.89 -0.75 4.35 4.82 3k2bA1 LEU 267 HB2 0.11 -0.00 -0.15 -0.04 1.64 1.56 3k2bA1 LEU 267 HB3 0.11 -0.14 0.10 -0.04 1.64 1.68 3k2bA1 LEU 267 HG 0.08 -0.08 -0.21 -0.04 1.64 1.39 3k2bA1 LEU 267 HD13 0.13 -0.04 -0.05 -0.04 0.93 0.93 3k2bA1 LEU 267 HD23 0.07 0.06 -0.01 -0.04 0.89 0.98 3k2bA1 LYS 268 H 0.07 0.32 -0.49 -0.55 8.42 7.77 3k2bA1 LYS 268 HA 0.12 0.29 0.48 -0.75 4.32 4.46 3k2bA1 LYS 268 HB2 0.06 0.07 -0.15 -0.04 1.87 1.82 3k2bA1 LYS 268 HB3 0.05 0.02 0.07 -0.04 1.79 1.89 3k2bA1 LYS 268 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.41 3k2bA1 LYS 268 HG3 0.06 -0.05 -0.29 -0.04 1.46 1.15 3k2bA1 LYS 268 HD2 0.12 -0.01 0.13 -0.04 1.69 1.89 3k2bA1 LYS 268 HD3 0.07 0.08 0.08 -0.04 1.68 1.87 3k2bA1 LYS 268 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 3k2bA1 LYS 268 HE3 0.07 -0.05 -0.00 -0.04 2.99 2.97 3k2bA1 GLY 269 H 0.24 0.21 0.24 -0.55 8.43 8.57 3k2bA1 GLY 269 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.75 3k2bA1 GLY 269 HA3 -0.00 0.15 0.59 -0.51 4.01 4.24 3k2bA1 ILE 270 H 0.15 0.63 -0.34 -0.55 8.25 8.14 3k2bA1 ILE 270 HA 0.10 0.15 0.98 -0.75 4.18 4.66 3k2bA1 ILE 270 HB 0.10 0.10 0.03 -0.04 1.89 2.07 3k2bA1 ILE 270 HG12 0.05 -0.02 -0.16 -0.04 1.49 1.32 3k2bA1 ILE 270 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.15 3k2bA1 ILE 270 HG23 0.10 -0.03 -0.12 -0.04 0.93 0.83 3k2bA1 ILE 270 HD13 0.02 0.04 -0.42 -0.04 0.88 0.48 3k2bA1 LEU 271 H 0.22 0.63 0.27 -0.55 8.37 8.94 3k2bA1 LEU 271 HA 0.14 0.31 1.09 -0.75 4.35 5.14 3k2bA1 LEU 271 HB2 0.12 -0.02 -0.09 -0.04 1.64 1.61 3k2bA1 LEU 271 HB3 0.12 0.00 -0.01 -0.04 1.64 1.72 3k2bA1 LEU 271 HG 0.04 -0.03 -0.32 -0.04 1.64 1.29 3k2bA1 LEU 271 HD13 -0.11 -0.08 0.06 -0.04 0.93 0.76 3k2bA1 LEU 271 HD23 0.17 -0.03 -0.15 -0.04 0.89 0.84 3k2bA1 ASP 272 H -0.10 0.57 0.44 -0.55 8.40 8.76 3k2bA1 ASP 272 HA -0.19 0.20 0.79 -0.75 4.63 4.68 3k2bA1 ASP 272 HB2 -1.74 0.04 -0.24 -0.04 2.71 0.72 3k2bA1 ASP 272 HB3 -0.59 -0.09 -0.04 -0.04 2.70 1.94 3k2bA1 VAL 273 H -0.12 0.32 0.16 -0.55 8.24 8.05 3k2bA1 VAL 273 HA -0.08 0.08 0.97 -0.75 4.13 4.35 3k2bA1 VAL 273 HB 0.01 0.03 0.08 -0.04 2.12 2.19 3k2bA1 VAL 273 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 3k2bA1 VAL 273 HG23 0.06 0.01 -0.25 -0.04 0.95 0.73 3k2bA1 CYS 274 H 0.01 0.99 0.33 -0.55 8.50 9.28 3k2bA1 CYS 274 HA 0.01 0.14 0.97 -0.75 4.58 4.95 3k2bA1 CYS 274 HB2 0.17 0.00 -0.04 -0.04 2.97 3.05 3k2bA1 CYS 274 HB3 0.18 0.06 0.17 -0.04 2.97 3.33 3k2bA1 ASP 275 H 0.01 0.19 0.16 -0.55 8.40 8.21 3k2bA1 ASP 275 HA 0.04 0.14 0.91 -0.75 4.63 4.97 3k2bA1 ASP 275 HB2 0.01 0.03 0.06 -0.04 2.71 2.77 3k2bA1 ASP 275 HB3 0.02 0.02 0.11 -0.04 2.70 2.82 3k2bA1 GLU 276 H 0.01 0.02 -0.04 -0.55 8.60 8.05 3k2bA1 GLU 276 HA 0.01 0.27 0.89 -0.75 4.29 4.71 3k2bA1 GLU 276 HB2 -0.05 0.04 -0.15 -0.04 2.09 1.89 3k2bA1 GLU 276 HB3 -0.02 0.06 0.03 -0.04 1.99 2.01 3k2bA1 GLU 276 HG2 -0.02 -0.21 0.09 -0.04 2.34 2.16 3k2bA1 GLU 276 HG3 -0.07 0.03 -0.02 -0.04 2.34 2.23 3k2bA1 PRO 277 HA 0.06 0.08 0.45 -0.51 4.44 4.51 3k2bA1 PRO 277 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 3k2bA1 PRO 277 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 3k2bA1 PRO 277 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 3k2bA1 PRO 277 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 3k2bA1 PRO 277 HD2 -0.01 0.07 0.17 -0.04 3.68 3.86 3k2bA1 PRO 277 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 3k2bA1 LEU 278 H 0.04 0.30 0.22 -0.55 8.37 8.39 3k2bA1 LEU 278 HA -0.13 0.19 0.81 -0.75 4.35 4.46 3k2bA1 LEU 278 HB2 -0.28 0.00 -0.04 -0.04 1.64 1.28 3k2bA1 LEU 278 HB3 -0.54 -0.06 0.07 -0.04 1.64 1.07 3k2bA1 LEU 278 HG -0.11 0.15 -0.25 -0.04 1.64 1.40 3k2bA1 LEU 278 HD13 -0.45 -0.00 -0.08 -0.04 0.93 0.36 3k2bA1 LEU 278 HD23 -0.16 0.02 -0.33 -0.04 0.89 0.38 3k2bA1 VAL 279 H -0.28 0.12 0.16 -0.55 8.24 7.68 3k2bA1 VAL 279 HA -0.07 0.27 0.84 -0.75 4.13 4.42 3k2bA1 VAL 279 HB -0.03 -0.05 0.12 -0.04 2.12 2.11 3k2bA1 VAL 279 HG13 -0.00 0.04 -0.15 -0.04 0.97 0.82 3k2bA1 VAL 279 HG23 -0.13 -0.04 -0.02 -0.04 0.95 0.73 3k2bA1 SER 280 H -0.05 0.21 0.10 -0.55 8.46 8.16 3k2bA1 SER 280 HA -0.67 0.06 0.21 -0.75 4.49 3.33 3k2bA1 SER 280 HB2 0.22 0.08 0.02 -0.04 3.95 4.23 3k2bA1 SER 280 HB3 0.33 0.02 0.10 -0.04 3.93 4.34 3k2bA1 VAL 281 H -0.12 0.06 -0.24 -0.55 8.24 7.40 3k2bA1 VAL 281 HA -0.09 0.11 0.36 -0.75 4.13 3.75 3k2bA1 VAL 281 HB -0.07 0.01 0.09 -0.04 2.12 2.11 3k2bA1 VAL 281 HG13 -0.12 0.00 -0.04 -0.04 0.97 0.76 3k2bA1 VAL 281 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.80 3k2bA1 ASP 282 H -0.32 0.19 -0.16 -0.55 8.40 7.56 3k2bA1 ASP 282 HA -0.29 0.07 0.32 -0.75 4.63 3.97 3k2bA1 ASP 282 HB2 -0.89 0.07 0.03 -0.04 2.71 1.87 3k2bA1 ASP 282 HB3 -0.53 0.03 0.08 -0.04 2.70 2.24 3k2bA1 PHE 283 H -0.25 0.34 -0.76 -0.55 8.34 7.11 3k2bA1 PHE 283 HA -0.12 0.20 0.70 -0.75 4.62 4.65 3k2bA1 PHE 283 HB2 -0.22 0.15 -0.01 -0.04 3.15 3.03 3k2bA1 PHE 283 HB3 -0.03 -0.14 0.02 -0.04 3.06 2.87 3k2bA1 PHE 283 HD2 -0.68 0.03 -0.18 -0.04 7.28 6.41 3k2bA1 PHE 283 HE2 -0.88 -0.01 -0.24 -0.04 7.38 6.20 3k2bA1 PHE 283 HZ -0.30 -0.00 -0.13 -0.04 7.32 6.86 3k2bA1 ARG 284 H -0.10 0.64 -0.14 -0.55 8.46 8.30 3k2bA1 ARG 284 HA -0.01 -0.15 0.50 -0.75 4.34 3.93 3k2bA1 ARG 284 HB2 -0.11 0.11 0.13 -0.04 1.90 1.98 3k2bA1 ARG 284 HB3 -0.10 -0.00 0.01 -0.04 1.80 1.66 3k2bA1 ARG 284 HG2 -0.04 -0.14 -0.00 -0.04 1.67 1.45 3k2bA1 ARG 284 HG3 -0.07 0.12 0.16 -0.04 1.67 1.84 3k2bA1 ARG 284 HD2 -0.07 0.05 0.05 -0.04 3.22 3.20 3k2bA1 ARG 284 HD3 -0.06 0.04 0.03 -0.04 3.22 3.20 3k2bA1 CYS 285 H -0.06 -0.05 0.19 -0.55 8.50 8.04 3k2bA1 CYS 285 HA -0.72 -0.07 0.26 -0.75 4.58 3.30 3k2bA1 CYS 285 HB2 -0.32 0.32 -0.17 -0.04 2.97 2.75 3k2bA1 CYS 285 HB3 -0.55 0.01 0.20 -0.04 2.97 2.59 3k2bA1 SER 286 H 0.12 0.17 -0.16 -0.55 8.46 8.04 3k2bA1 SER 286 HA 0.19 0.12 0.51 -0.75 4.49 4.55 3k2bA1 SER 286 HB2 0.29 0.07 -0.01 -0.04 3.95 4.26 3k2bA1 SER 286 HB3 0.28 -0.05 0.13 -0.04 3.93 4.25 3k2bA1 ASP 287 H 0.11 0.18 0.14 -0.55 8.40 8.29 3k2bA1 ASP 287 HA 0.22 0.09 0.41 -0.75 4.63 4.59 3k2bA1 ASP 287 HB2 -0.29 -0.02 0.05 -0.04 2.71 2.41 3k2bA1 ASP 287 HB3 -0.11 0.05 0.13 -0.04 2.70 2.73 3k2bA1 PHE 288 H 0.34 -0.10 -0.53 -0.55 8.34 7.49 3k2bA1 PHE 288 HA 0.09 0.33 0.61 -0.75 4.62 4.89 3k2bA1 PHE 288 HB2 0.11 -0.11 -0.22 -0.04 3.15 2.89 3k2bA1 PHE 288 HB3 0.08 0.12 -0.24 -0.04 3.06 2.97 3k2bA1 PHE 288 HD2 0.09 -0.05 -0.42 -0.04 7.28 6.85 3k2bA1 PHE 288 HE2 0.06 -0.00 -0.08 -0.04 7.38 7.32 3k2bA1 PHE 288 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 3k2bA1 SER 289 H 0.20 0.53 0.29 -0.55 8.46 8.92 3k2bA1 SER 289 HA 0.17 -0.03 0.45 -0.75 4.49 4.33 3k2bA1 SER 289 HB2 0.10 0.10 0.12 -0.04 3.95 4.23 3k2bA1 SER 289 HB3 0.07 0.04 -0.13 -0.04 3.93 3.87 3k2bA1 THR 290 H 0.19 0.33 0.06 -0.55 8.28 8.31 3k2bA1 THR 290 HA 0.06 0.19 0.64 -0.75 4.39 4.53 3k2bA1 THR 290 HB 0.05 0.06 0.06 -0.04 4.32 4.45 3k2bA1 THR 290 HG23 0.11 0.02 -0.18 -0.04 1.22 1.14 3k2bA1 THR 291 H -0.02 0.54 0.15 -0.55 8.28 8.41 3k2bA1 THR 291 HA -0.14 0.20 0.94 -0.75 4.39 4.64 3k2bA1 THR 291 HB -0.08 -0.05 0.06 -0.04 4.32 4.22 3k2bA1 THR 291 HG23 0.06 -0.00 -0.27 -0.04 1.22 0.96 3k2bA1 ILE 292 H -0.22 0.86 0.39 -0.55 8.25 8.73 3k2bA1 ILE 292 HA -0.36 0.19 0.67 -0.75 4.18 3.92 3k2bA1 ILE 292 HB -0.20 -0.11 0.21 -0.04 1.89 1.76 3k2bA1 ILE 292 HG12 -0.50 0.15 0.08 -0.04 1.49 1.19 3k2bA1 ILE 292 HG13 -1.06 -0.02 -0.01 -0.04 1.21 0.07 3k2bA1 ILE 292 HG23 -0.25 -0.01 -0.09 -0.04 0.93 0.54 3k2bA1 ILE 292 HD13 -1.16 -0.01 -0.12 -0.04 0.88 -0.46 3k2bA1 ASP 293 H -0.15 0.65 0.31 -0.55 8.40 8.66 3k2bA1 ASP 293 HA 0.12 0.22 0.83 -0.75 4.63 5.05 3k2bA1 ASP 293 HB2 0.11 0.03 0.03 -0.04 2.71 2.84 3k2bA1 ASP 293 HB3 0.01 -0.07 0.24 -0.04 2.70 2.84 3k2bA1 SER 294 H 0.02 0.33 -0.12 -0.55 8.46 8.15 3k2bA1 SER 294 HA 0.04 -0.03 0.32 -0.75 4.49 4.06 3k2bA1 SER 294 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.95 3k2bA1 SER 294 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.90 3k2bA1 SER 295 H 0.05 0.15 -0.29 -0.55 8.46 7.83 3k2bA1 SER 295 HA 0.04 0.10 0.42 -0.75 4.49 4.30 3k2bA1 SER 295 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 3k2bA1 SER 295 HB3 0.04 0.01 0.04 -0.04 3.93 3.99 3k2bA1 LEU 296 H 0.03 0.64 -0.18 -0.55 8.37 8.31 3k2bA1 LEU 296 HA 0.02 0.15 0.78 -0.75 4.35 4.54 3k2bA1 LEU 296 HB2 -0.03 0.02 0.10 -0.04 1.64 1.70 3k2bA1 LEU 296 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.57 3k2bA1 LEU 296 HG 0.06 -0.06 -0.10 -0.04 1.64 1.50 3k2bA1 LEU 296 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 3k2bA1 LEU 296 HD23 0.03 0.03 -0.07 -0.04 0.89 0.84 3k2bA1 THR 297 H 0.02 0.19 -0.05 -0.55 8.28 7.89 3k2bA1 THR 297 HA 0.01 0.20 0.56 -0.75 4.39 4.41 3k2bA1 THR 297 HB 0.04 0.05 0.15 -0.04 4.32 4.52 3k2bA1 THR 297 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.10 3k2bA1 MET 298 H 0.01 0.51 0.47 -0.55 8.47 8.91 3k2bA1 MET 298 HA 0.01 0.11 0.89 -0.75 4.52 4.78 3k2bA1 MET 298 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 3k2bA1 MET 298 HB3 0.01 -0.06 0.05 -0.04 2.03 1.99 3k2bA1 MET 298 HG2 0.01 0.01 -0.08 -0.04 2.63 2.52 3k2bA1 MET 298 HG3 0.01 0.43 -0.32 -0.04 2.56 2.64 3k2bA1 MET 298 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 3k2bA1 VAL 299 H 0.01 0.26 0.17 -0.55 8.24 8.13 3k2bA1 VAL 299 HA -0.02 0.33 0.77 -0.75 4.13 4.46 3k2bA1 VAL 299 HB 0.02 -0.10 0.11 -0.04 2.12 2.12 3k2bA1 VAL 299 HG13 -0.03 0.05 -0.45 -0.04 0.97 0.49 3k2bA1 VAL 299 HG23 -0.07 -0.03 -0.43 -0.04 0.95 0.38 3k2bA1 MET 300 H -0.01 0.71 0.16 -0.55 8.47 8.79 3k2bA1 MET 300 HA 0.01 0.13 1.02 -0.75 4.52 4.92 3k2bA1 MET 300 HB2 0.00 0.01 -0.02 -0.04 2.15 2.11 3k2bA1 MET 300 HB3 -0.00 0.08 0.19 -0.04 2.03 2.25 3k2bA1 MET 300 HG2 0.00 0.02 -0.01 -0.04 2.63 2.60 3k2bA1 MET 300 HG3 0.00 0.01 -0.20 -0.04 2.56 2.32 3k2bA1 MET 300 HE3 0.01 0.02 0.02 -0.04 2.10 2.10 3k2bA1 GLY 301 H 0.01 0.19 0.16 -0.55 8.43 8.24 3k2bA1 GLY 301 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 3k2bA1 GLY 301 HA3 0.00 0.17 0.61 -0.51 4.01 4.29 3k2bA1 ASP 302 H 0.01 0.07 -0.14 -0.55 8.40 7.80 3k2bA1 ASP 302 HA 0.03 0.12 0.38 -0.75 4.63 4.41 3k2bA1 ASP 302 HB2 0.02 0.28 0.24 -0.04 2.71 3.21 3k2bA1 ASP 302 HB3 0.03 -0.03 0.08 -0.04 2.70 2.74 3k2bA1 ASP 303 H -0.01 0.28 -0.70 -0.55 8.40 7.42 3k2bA1 ASP 303 HA -0.06 0.18 0.92 -0.75 4.63 4.93 3k2bA1 ASP 303 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 3k2bA1 ASP 303 HB3 -0.00 0.01 -0.25 -0.04 2.70 2.42 3k2bA1 MET 304 H -0.02 0.14 -0.13 -0.55 8.47 7.91 3k2bA1 MET 304 HA -0.02 0.34 1.07 -0.75 4.52 5.16 3k2bA1 MET 304 HB2 -0.01 0.01 0.12 -0.04 2.15 2.24 3k2bA1 MET 304 HB3 -0.01 -0.02 0.33 -0.04 2.03 2.29 3k2bA1 MET 304 HG2 -0.01 0.01 -0.20 -0.04 2.63 2.39 3k2bA1 MET 304 HG3 -0.01 0.04 -0.06 -0.04 2.56 2.49 3k2bA1 MET 304 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 3k2bA1 VAL 305 H -0.04 0.56 0.16 -0.55 8.24 8.37 3k2bA1 VAL 305 HA -0.04 0.16 0.82 -0.75 4.13 4.32 3k2bA1 VAL 305 HB -0.04 -0.04 0.01 -0.04 2.12 2.01 3k2bA1 VAL 305 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3k2bA1 VAL 305 HG23 -0.22 0.01 -0.18 -0.04 0.95 0.52 3k2bA1 LYS 306 H -0.00 0.70 0.39 -0.55 8.42 8.95 3k2bA1 LYS 306 HA 0.02 0.33 1.15 -0.75 4.32 5.07 3k2bA1 LYS 306 HB2 0.00 -0.01 -0.04 -0.04 1.87 1.78 3k2bA1 LYS 306 HB3 0.00 -0.07 0.21 -0.04 1.79 1.89 3k2bA1 LYS 306 HG2 -0.01 -0.00 -0.25 -0.04 1.46 1.15 3k2bA1 LYS 306 HG3 -0.00 0.02 -0.08 -0.04 1.46 1.36 3k2bA1 LYS 306 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 3k2bA1 LYS 306 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 3k2bA1 LYS 306 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 3k2bA1 LYS 306 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3k2bA1 VAL 307 H 0.07 0.73 0.33 -0.55 8.24 8.83 3k2bA1 VAL 307 HA -0.01 0.13 0.97 -0.75 4.13 4.48 3k2bA1 VAL 307 HB 0.28 0.00 -0.03 -0.04 2.12 2.33 3k2bA1 VAL 307 HG13 -0.41 -0.01 -0.17 -0.04 0.97 0.34 3k2bA1 VAL 307 HG23 0.27 -0.00 -0.24 -0.04 0.95 0.94 3k2bA1 ILE 308 H -0.18 0.18 0.15 -0.55 8.25 7.84 3k2bA1 ILE 308 HA -0.22 0.39 1.05 -0.75 4.18 4.65 3k2bA1 ILE 308 HB -0.19 -0.05 0.10 -0.04 1.89 1.70 3k2bA1 ILE 308 HG12 -0.14 0.05 -0.06 -0.04 1.49 1.30 3k2bA1 ILE 308 HG13 -0.09 -0.07 -0.58 -0.04 1.21 0.43 3k2bA1 ILE 308 HG23 -0.45 0.01 -0.12 -0.04 0.93 0.32 3k2bA1 ILE 308 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.65 3k2bA1 ALA 309 H -0.34 0.46 0.29 -0.55 8.40 8.26 3k2bA1 ALA 309 HA -0.35 0.27 0.95 -0.75 4.34 4.46 3k2bA1 ALA 309 HB3 -0.55 -0.02 -0.14 -0.04 1.41 0.65 3k2bA1 TRP 310 H -0.07 0.69 0.32 -0.55 7.97 8.37 3k2bA1 TRP 310 HA -0.12 0.23 0.96 -0.75 4.62 4.94 3k2bA1 TRP 310 HB2 -1.12 -0.00 0.02 -0.04 3.23 2.09 3k2bA1 TRP 310 HB3 -0.65 -0.01 0.06 -0.04 3.23 2.58 3k2bA1 TRP 310 HD1 -0.58 0.09 -0.11 -0.04 7.22 6.59 3k2bA1 TRP 310 HE1 -0.03 0.01 -0.12 -0.04 10.20 10.02 3k2bA1 TRP 310 HE3 -0.14 0.10 -0.10 -0.04 7.59 7.41 3k2bA1 TRP 310 HZ2 0.06 0.09 -0.10 -0.04 7.44 7.45 3k2bA1 TRP 310 HZ3 -0.01 0.01 -0.09 -0.04 7.13 6.99 3k2bA1 TRP 310 HH2 0.03 -0.04 -0.04 -0.04 7.19 7.10 3k2bA1 TYR 311 H 0.17 0.45 0.30 -0.55 8.29 8.66 3k2bA1 TYR 311 HA 0.13 0.13 0.33 -0.75 4.56 4.39 3k2bA1 TYR 311 HB2 0.12 0.08 -0.05 -0.04 3.06 3.17 3k2bA1 TYR 311 HB3 0.08 0.28 -0.13 -0.04 2.98 3.17 3k2bA1 TYR 311 HD2 0.05 0.06 -0.37 -0.04 7.15 6.86 3k2bA1 TYR 311 HE2 0.05 -0.10 -0.39 -0.04 6.85 6.37 3k2bA1 ASP 312 H 0.24 0.41 0.12 -0.55 8.40 8.62 3k2bA1 ASP 312 HA 0.01 0.02 0.76 -0.75 4.63 4.67 3k2bA1 ASP 312 HB2 0.17 0.29 0.25 -0.04 2.71 3.37 3k2bA1 ASP 312 HB3 0.28 0.06 0.29 -0.04 2.70 3.29 3k2bA1 ASN 313 H -0.25 0.14 0.17 -0.55 8.53 8.05 3k2bA1 ASN 313 HA 0.24 0.12 0.28 -0.75 4.76 4.65 3k2bA1 ASN 313 HB2 0.12 0.03 -0.02 -0.04 2.88 2.97 3k2bA1 ASN 313 HB3 -0.09 0.02 0.05 -0.04 2.79 2.73 3k2bA1 ASN 313 HD21 -0.03 0.16 0.02 -0.04 7.03 7.14 3k2bA1 ASN 313 HD22 0.09 0.02 -0.04 -0.04 7.74 7.77 3k2bA1 GLU 314 H 0.08 0.00 -0.15 -0.55 8.60 7.98 3k2bA1 GLU 314 HA 0.12 0.10 0.46 -0.75 4.29 4.21 3k2bA1 GLU 314 HB2 0.12 -0.07 0.14 -0.04 2.09 2.24 3k2bA1 GLU 314 HB3 0.15 0.12 -0.02 -0.04 1.99 2.20 3k2bA1 GLU 314 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 3k2bA1 GLU 314 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36 3k2bA1 TRP 315 H 0.32 0.03 -0.01 -0.55 7.97 7.77 3k2bA1 TRP 315 HA 0.07 0.08 0.32 -0.75 4.62 4.33 3k2bA1 TRP 315 HB2 0.03 -0.00 0.08 -0.04 3.23 3.29 3k2bA1 TRP 315 HB3 0.05 -0.11 0.09 -0.04 3.23 3.21 3k2bA1 TRP 315 HD1 0.05 0.15 -0.64 -0.04 7.22 6.73 3k2bA1 TRP 315 HE1 -0.00 0.07 -0.18 -0.04 10.20 10.04 3k2bA1 TRP 315 HE3 -0.01 -0.11 -0.02 -0.04 7.59 7.41 3k2bA1 TRP 315 HZ2 -0.01 0.08 -0.05 -0.04 7.44 7.42 3k2bA1 TRP 315 HZ3 -0.04 0.00 -0.08 -0.04 7.13 6.97 3k2bA1 TRP 315 HH2 0.01 0.12 -0.20 -0.04 7.19 7.09 3k2bA1 GLY 316 H 0.32 0.25 -0.09 -0.55 8.43 8.36 3k2bA1 GLY 316 HA2 0.21 0.19 0.39 -0.51 4.01 4.29 3k2bA1 GLY 316 HA3 0.26 0.08 0.27 -0.51 4.01 4.12 3k2bA1 TYR 317 H 0.30 0.29 -0.19 -0.55 8.29 8.15 3k2bA1 TYR 317 HA 0.08 0.03 0.33 -0.75 4.56 4.24 3k2bA1 TYR 317 HB2 0.14 -0.05 0.21 -0.04 3.06 3.31 3k2bA1 TYR 317 HB3 0.08 0.15 0.22 -0.04 2.98 3.38 3k2bA1 TYR 317 HD2 0.06 -0.03 -0.14 -0.04 7.15 7.00 3k2bA1 TYR 317 HE2 0.03 0.10 -0.26 -0.04 6.85 6.67 3k2bA1 SER 318 H 0.11 0.51 -0.22 -0.55 8.46 8.32 3k2bA1 SER 318 HA 0.03 -0.04 0.37 -0.75 4.49 4.09 3k2bA1 SER 318 HB2 -0.29 0.14 -0.03 -0.04 3.95 3.72 3k2bA1 SER 318 HB3 -0.08 -0.04 -0.20 -0.04 3.93 3.57 3k2bA1 GLN 319 H -0.25 0.55 -0.25 -0.55 8.47 7.98 3k2bA1 GLN 319 HA -0.25 -0.00 0.45 -0.75 4.36 3.81 3k2bA1 GLN 319 HB2 -0.11 0.24 0.21 -0.04 2.15 2.45 3k2bA1 GLN 319 HB3 -0.11 0.00 0.04 -0.04 2.02 1.91 3k2bA1 GLN 319 HG2 -0.84 0.04 0.05 -0.04 2.40 1.62 3k2bA1 GLN 319 HG3 -0.04 -0.03 -0.01 -0.04 2.39 2.27 3k2bA1 GLN 319 HE21 0.08 0.07 -0.01 -0.04 6.97 7.06 3k2bA1 GLN 319 HE22 0.40 -0.02 -0.03 -0.04 7.69 8.00 3k2bA1 ARG 320 H -0.13 0.49 -0.20 -0.55 8.46 8.08 3k2bA1 ARG 320 HA -0.08 0.04 0.45 -0.75 4.34 4.00 3k2bA1 ARG 320 HB2 -0.25 0.20 0.15 -0.04 1.90 1.96 3k2bA1 ARG 320 HB3 -0.14 -0.14 0.06 -0.04 1.80 1.54 3k2bA1 ARG 320 HG2 -0.02 0.15 -0.02 -0.04 1.67 1.74 3k2bA1 ARG 320 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.56 3k2bA1 ARG 320 HD2 0.01 0.05 0.02 -0.04 3.22 3.25 3k2bA1 ARG 320 HD3 -0.03 -0.15 0.05 -0.04 3.22 3.06 3k2bA1 VAL 321 H -0.17 0.35 -0.32 -0.55 8.24 7.55 3k2bA1 VAL 321 HA -0.13 0.01 0.47 -0.75 4.13 3.73 3k2bA1 VAL 321 HB 0.09 0.15 0.15 -0.04 2.12 2.48 3k2bA1 VAL 321 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 3k2bA1 VAL 321 HG23 -0.31 0.04 -0.08 -0.04 0.95 0.57 3k2bA1 VAL 322 H 0.02 0.58 -0.09 -0.55 8.24 8.21 3k2bA1 VAL 322 HA 0.23 -0.01 0.39 -0.75 4.13 3.99 3k2bA1 VAL 322 HB -0.08 0.20 0.16 -0.04 2.12 2.37 3k2bA1 VAL 322 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.77 3k2bA1 VAL 322 HG23 -0.30 0.02 -0.01 -0.04 0.95 0.61 3k2bA1 ASP 323 H -0.04 0.58 -0.15 -0.55 8.40 8.24 3k2bA1 ASP 323 HA -0.02 0.04 0.34 -0.75 4.63 4.23 3k2bA1 ASP 323 HB2 -0.05 0.09 0.14 -0.04 2.71 2.85 3k2bA1 ASP 323 HB3 -0.03 -0.08 -0.01 -0.04 2.70 2.54 3k2bA1 LEU 324 H -0.05 0.50 -0.32 -0.55 8.37 7.95 3k2bA1 LEU 324 HA -0.09 0.00 0.44 -0.75 4.35 3.94 3k2bA1 LEU 324 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 3k2bA1 LEU 324 HB3 -0.07 0.09 0.06 -0.04 1.64 1.68 3k2bA1 LEU 324 HG -0.13 0.01 -0.24 -0.04 1.64 1.23 3k2bA1 LEU 324 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.66 3k2bA1 LEU 324 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 3k2bA1 ALA 325 H -0.01 0.51 -0.26 -0.55 8.40 8.10 3k2bA1 ALA 325 HA -0.06 0.00 0.39 -0.75 4.34 3.92 3k2bA1 ALA 325 HB3 0.04 0.02 0.02 -0.04 1.41 1.46 3k2bA1 ASP 326 H -0.00 0.56 -0.18 -0.55 8.40 8.23 3k2bA1 ASP 326 HA -0.00 0.01 0.38 -0.75 4.63 4.26 3k2bA1 ASP 326 HB2 -0.01 0.13 0.16 -0.04 2.71 2.95 3k2bA1 ASP 326 HB3 -0.00 -0.00 -0.04 -0.04 2.70 2.61 3k2bA1 ILE 327 H -0.05 0.55 -0.17 -0.55 8.25 8.03 3k2bA1 ILE 327 HA -0.01 0.01 0.27 -0.75 4.18 3.70 3k2bA1 ILE 327 HB -0.13 0.09 0.14 -0.04 1.89 1.95 3k2bA1 ILE 327 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 3k2bA1 ILE 327 HG13 -0.03 0.16 0.05 -0.04 1.21 1.35 3k2bA1 ILE 327 HG23 -0.13 -0.00 -0.25 -0.04 0.93 0.51 3k2bA1 ILE 327 HD13 -0.04 -0.04 -0.14 -0.04 0.88 0.62 3k2bA1 VAL 328 H -0.16 0.48 -0.31 -0.55 8.24 7.70 3k2bA1 VAL 328 HA -0.28 0.04 0.31 -0.75 4.13 3.44 3k2bA1 VAL 328 HB -0.09 0.03 0.10 -0.04 2.12 2.12 3k2bA1 VAL 328 HG13 0.30 -0.01 -0.26 -0.04 0.97 0.95 3k2bA1 VAL 328 HG23 -0.68 -0.00 -0.07 -0.04 0.95 0.15 3k2bA1 ALA 329 H 0.02 0.60 -0.22 -0.55 8.40 8.25 3k2bA1 ALA 329 HA 0.16 0.00 0.40 -0.75 4.34 4.14 3k2bA1 ALA 329 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.35 3k2bA1 ASN 330 H 0.09 0.38 -0.55 -0.55 8.53 7.90 3k2bA1 ASN 330 HA 0.07 0.11 0.78 -0.75 4.76 4.98 3k2bA1 ASN 330 HB2 0.05 0.09 0.04 -0.04 2.88 3.01 3k2bA1 ASN 330 HB3 0.05 -0.07 0.09 -0.04 2.79 2.81 3k2bA1 ASN 330 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 3k2bA1 ASN 330 HD22 0.01 -0.04 -0.11 -0.04 7.74 7.56 3k2bA1 ASN 331 H 0.23 0.40 -0.37 -0.55 8.53 8.25 3k2bA1 ASN 331 HA 0.10 0.13 0.73 -0.75 4.76 4.97 3k2bA1 ASN 331 HB2 0.34 0.09 0.06 -0.04 2.88 3.33 3k2bA1 ASN 331 HB3 0.14 -0.14 0.17 -0.04 2.79 2.92 3k2bA1 ASN 331 HD21 0.10 -0.10 -0.09 -0.04 7.03 6.90 3k2bA1 ASN 331 HD22 0.17 0.49 -0.01 -0.04 7.74 8.34 3k2bA1 TRP 332 H 0.31 0.22 -0.42 -0.55 7.97 7.53 3k2bA1 TRP 332 HA 0.06 0.09 0.59 -0.75 4.62 4.60 3k2bA1 TRP 332 HB2 0.02 0.11 0.08 -0.04 3.23 3.40 3k2bA1 TRP 332 HB3 0.00 -0.02 0.15 -0.04 3.23 3.33 3k2bA1 TRP 332 HD1 -0.00 -0.04 -0.11 -0.04 7.22 7.02 3k2bA1 TRP 332 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.12 3k2bA1 TRP 332 HE3 0.04 0.21 -0.19 -0.04 7.59 7.61 3k2bA1 TRP 332 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 3k2bA1 TRP 332 HZ3 0.00 -0.06 -0.19 -0.04 7.13 6.84 3k2bA1 TRP 332 HH2 -0.02 -0.00 -0.18 -0.04 7.19 6.96 3k2bA1 LYS 333 H -0.30 0.28 0.15 -0.55 8.42 7.99 3k2bA1 LYS 333 HA -0.16 0.15 0.38 -0.75 4.32 3.93 3k2bA1 LYS 333 HB2 -0.79 0.02 -0.01 -0.04 1.87 1.04 3k2bA1 LYS 333 HB3 -0.62 0.03 0.08 -0.04 1.79 1.23 3k2bA1 LYS 333 HG2 -0.66 -0.04 -0.00 -0.04 1.46 0.72 3k2bA1 LYS 333 HG3 -0.23 0.00 0.02 -0.04 1.46 1.21 3k2bA1 LYS 333 HD2 -0.23 0.03 -0.00 -0.04 1.69 1.44 3k2bA1 LYS 333 HD3 -0.18 -0.04 0.00 -0.04 1.68 1.43 3k2bA1 LYS 333 HE2 -0.10 0.06 0.05 -0.04 2.99 2.96 3k2bA1 LYS 333 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88