============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 12 1.000 29.425 -6.903 26.820 -99.200 -91.000 TYR 14 0.840 32.199 -0.438 35.508 -99.200 -91.000 TYR 15 0.840 29.227 0.712 31.638 -99.200 -91.000 PHE 36 1.000 22.715 -4.157 27.855 -99.200 -91.000 PHE 37 1.000 15.291 -4.945 32.679 -99.200 -91.000 HIS 52 0.900 -6.240 -17.497 36.515 -99.200 -91.000 PHE 69 1.000 -0.698 -18.948 27.073 -99.200 -91.000 TYR 92 0.840 2.513 -20.720 22.609 -99.200 -91.000 TYR 96 0.840 5.772 -15.947 21.612 -99.200 -91.000 PHE 99 1.000 10.265 -12.034 20.247 -99.200 -91.000 PHE 102 1.000 5.232 -19.174 17.418 -99.200 -91.000 TYR 103 0.840 6.500 -9.113 20.857 -99.200 -91.000 HIS 111 0.900 -0.526 -16.142 23.177 -99.200 -91.000 TYR 112 0.840 8.477 -11.914 25.475 -99.200 -91.000 TYR 114 0.840 0.193 -14.745 30.607 -99.200 -91.000 TYR 130 0.840 4.631 -19.900 36.545 -99.200 -91.000 TYR 132 0.840 -2.429 -19.843 41.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k6qB1 GLN 2 HA -0.03 -0.10 0.20 -0.75 4.36 3.69 3k6qB1 GLN 2 HB2 -0.02 -0.01 0.04 -0.04 2.15 2.12 3k6qB1 GLN 2 HB3 -0.03 -0.01 0.03 -0.04 2.02 1.97 3k6qB1 GLN 2 HG2 -0.02 -0.01 -0.08 -0.04 2.40 2.25 3k6qB1 GLN 2 HG3 -0.03 0.10 -0.12 -0.04 2.39 2.29 3k6qB1 GLN 2 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.91 3k6qB1 GLN 2 HE22 -0.01 0.06 0.02 -0.04 7.69 7.71 3k6qB1 THR 3 H -0.04 0.09 0.10 -0.55 8.28 7.88 3k6qB1 THR 3 HA -0.10 0.35 1.02 -0.75 4.39 4.90 3k6qB1 THR 3 HB -0.09 -0.05 -0.14 -0.04 4.32 4.00 3k6qB1 THR 3 HG23 -0.06 0.01 -0.25 -0.04 1.22 0.88 3k6qB1 ILE 4 H -0.16 0.66 0.41 -0.55 8.25 8.62 3k6qB1 ILE 4 HA -0.09 0.12 0.84 -0.75 4.18 4.30 3k6qB1 ILE 4 HB -0.29 -0.02 0.09 -0.04 1.89 1.63 3k6qB1 ILE 4 HG12 -0.07 0.03 -0.07 -0.04 1.49 1.34 3k6qB1 ILE 4 HG13 -0.13 0.04 -0.19 -0.04 1.21 0.89 3k6qB1 ILE 4 HG23 -0.29 0.02 -0.04 -0.04 0.93 0.58 3k6qB1 ILE 4 HD13 -0.21 -0.00 -0.05 -0.04 0.88 0.57 3k6qB1 ASN 5 H -0.07 0.16 0.15 -0.55 8.53 8.22 3k6qB1 ASN 5 HA -0.06 0.24 0.68 -0.75 4.76 4.86 3k6qB1 ASN 5 HB2 -0.03 0.11 0.18 -0.04 2.88 3.10 3k6qB1 ASN 5 HB3 -0.03 -0.10 0.17 -0.04 2.79 2.79 3k6qB1 ASN 5 HD21 -0.01 0.02 0.07 -0.04 7.03 7.06 3k6qB1 ASN 5 HD22 -0.02 0.07 0.07 -0.04 7.74 7.83 3k6qB1 ALA 6 H -0.05 0.53 0.35 -0.55 8.40 8.68 3k6qB1 ALA 6 HA -0.06 0.07 0.31 -0.75 4.34 3.90 3k6qB1 ALA 6 HB3 -0.02 0.02 0.02 -0.04 1.41 1.40 3k6qB1 THR 7 H -0.02 0.09 -0.21 -0.55 8.28 7.59 3k6qB1 THR 7 HA 0.01 0.11 0.44 -0.75 4.39 4.20 3k6qB1 THR 7 HB 0.00 -0.02 0.04 -0.04 4.32 4.29 3k6qB1 THR 7 HG23 0.01 0.02 -0.08 -0.04 1.22 1.14 3k6qB1 GLU 8 H -0.00 0.11 -0.18 -0.55 8.60 7.98 3k6qB1 GLU 8 HA 0.08 0.07 0.44 -0.75 4.29 4.12 3k6qB1 GLU 8 HB2 0.03 -0.02 0.08 -0.04 2.09 2.15 3k6qB1 GLU 8 HB3 -0.03 0.11 0.11 -0.04 1.99 2.14 3k6qB1 GLU 8 HG2 0.08 0.00 -0.02 -0.04 2.34 2.36 3k6qB1 GLU 8 HG3 0.11 0.03 -0.32 -0.04 2.34 2.12 3k6qB1 ILE 9 H -0.06 0.35 -0.27 -0.55 8.25 7.72 3k6qB1 ILE 9 HA -0.01 0.06 0.41 -0.75 4.18 3.89 3k6qB1 ILE 9 HB 0.01 0.08 0.07 -0.04 1.89 2.00 3k6qB1 ILE 9 HG12 -0.32 0.07 -0.13 -0.04 1.49 1.07 3k6qB1 ILE 9 HG13 -0.28 -0.00 -0.13 -0.04 1.21 0.76 3k6qB1 ILE 9 HG23 0.30 -0.01 -0.21 -0.04 0.93 0.96 3k6qB1 ILE 9 HD13 -0.89 0.00 -0.10 -0.04 0.88 -0.15 3k6qB1 ARG 10 H 0.07 0.69 -0.06 -0.55 8.46 8.61 3k6qB1 ARG 10 HA 0.11 -0.01 0.26 -0.75 4.34 3.94 3k6qB1 ARG 10 HB2 0.02 0.02 0.12 -0.04 1.90 2.01 3k6qB1 ARG 10 HB3 0.03 0.07 0.15 -0.04 1.80 2.01 3k6qB1 ARG 10 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.51 3k6qB1 ARG 10 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.58 3k6qB1 ARG 10 HD2 0.00 0.01 -0.05 -0.04 3.22 3.15 3k6qB1 ARG 10 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3k6qB1 ASN 11 H 0.10 0.47 -0.31 -0.55 8.53 8.25 3k6qB1 ASN 11 HA 0.07 0.05 0.41 -0.75 4.76 4.54 3k6qB1 ASN 11 HB2 0.08 0.07 0.08 -0.04 2.88 3.06 3k6qB1 ASN 11 HB3 0.05 -0.04 0.10 -0.04 2.79 2.86 3k6qB1 ASN 11 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.94 3k6qB1 ASN 11 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 3k6qB1 ASN 12 H 0.25 0.43 -0.56 -0.55 8.53 8.09 3k6qB1 ASN 12 HA 0.13 0.08 0.76 -0.75 4.76 4.98 3k6qB1 ASN 12 HB2 0.39 0.18 0.12 -0.04 2.88 3.53 3k6qB1 ASN 12 HB3 0.05 -0.13 0.16 -0.04 2.79 2.82 3k6qB1 ASN 12 HD21 0.08 -0.05 -0.08 -0.04 7.03 6.93 3k6qB1 ASN 12 HD22 0.21 0.44 0.05 -0.04 7.74 8.40 3k6qB1 PHE 13 H 0.30 0.28 -0.11 -0.55 8.34 8.26 3k6qB1 PHE 13 HA 0.21 0.16 0.19 -0.75 4.62 4.43 3k6qB1 PHE 13 HB2 0.09 0.25 0.15 -0.04 3.15 3.60 3k6qB1 PHE 13 HB3 0.07 -0.08 0.13 -0.04 3.06 3.15 3k6qB1 PHE 13 HD2 0.09 0.01 -0.10 -0.04 7.28 7.23 3k6qB1 PHE 13 HE2 0.03 0.01 -0.06 -0.04 7.38 7.33 3k6qB1 PHE 13 HZ -0.06 0.03 -0.04 -0.04 7.32 7.21 3k6qB1 SER 14 H 0.20 0.14 -0.02 -0.55 8.46 8.23 3k6qB1 SER 14 HA -0.06 0.00 0.42 -0.75 4.49 4.09 3k6qB1 SER 14 HB2 0.09 0.00 0.11 -0.04 3.95 4.10 3k6qB1 SER 14 HB3 0.08 -0.02 0.06 -0.04 3.93 4.00 3k6qB1 TYR 15 H 0.13 0.14 -0.27 -0.55 8.29 7.75 3k6qB1 TYR 15 HA -0.10 0.04 0.41 -0.75 4.56 4.15 3k6qB1 TYR 15 HB2 -0.11 -0.02 0.08 -0.04 3.06 2.97 3k6qB1 TYR 15 HB3 -0.19 0.16 0.11 -0.04 2.98 3.02 3k6qB1 TYR 15 HD2 -0.67 0.03 -0.06 -0.04 7.15 6.40 3k6qB1 TYR 15 HE2 -0.42 0.01 -0.05 -0.04 6.85 6.35 3k6qB1 TYR 16 H 0.09 0.56 -0.08 -0.55 8.29 8.31 3k6qB1 TYR 16 HA -0.30 0.06 0.54 -0.75 4.56 4.11 3k6qB1 TYR 16 HB2 0.02 0.10 0.10 -0.04 3.06 3.24 3k6qB1 TYR 16 HB3 -0.00 -0.03 -0.03 -0.04 2.98 2.87 3k6qB1 TYR 16 HD2 0.07 0.08 -0.01 -0.04 7.15 7.24 3k6qB1 TYR 16 HE2 0.11 0.07 -0.11 -0.04 6.85 6.88 3k6qB1 ILE 17 H -0.20 0.64 0.03 -0.55 8.25 8.16 3k6qB1 ILE 17 HA -0.16 0.03 0.43 -0.75 4.18 3.73 3k6qB1 ILE 17 HB -0.20 0.13 0.17 -0.04 1.89 1.94 3k6qB1 ILE 17 HG12 -0.62 -0.02 0.03 -0.04 1.49 0.84 3k6qB1 ILE 17 HG13 -0.82 0.20 -0.01 -0.04 1.21 0.54 3k6qB1 ILE 17 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.56 3k6qB1 ILE 17 HD13 -0.22 -0.01 -0.03 -0.04 0.88 0.57 3k6qB1 ASP 18 H -0.17 0.53 -0.21 -0.55 8.40 8.00 3k6qB1 ASP 18 HA -0.10 0.00 0.36 -0.75 4.63 4.13 3k6qB1 ASP 18 HB2 -0.27 0.27 0.19 -0.04 2.71 2.87 3k6qB1 ASP 18 HB3 -0.14 0.00 -0.03 -0.04 2.70 2.48 3k6qB1 THR 19 H -0.32 0.44 -0.15 -0.55 8.28 7.70 3k6qB1 THR 19 HA -0.17 0.02 0.39 -0.75 4.39 3.88 3k6qB1 THR 19 HB -0.13 -0.03 0.08 -0.04 4.32 4.20 3k6qB1 THR 19 HG23 -0.69 0.08 0.05 -0.04 1.22 0.62 3k6qB1 VAL 20 H -0.06 0.48 -0.15 -0.55 8.24 7.96 3k6qB1 VAL 20 HA -0.01 0.34 0.46 -0.75 4.13 4.16 3k6qB1 VAL 20 HB -0.00 0.07 0.09 -0.04 2.12 2.23 3k6qB1 VAL 20 HG13 0.03 -0.02 -0.41 -0.04 0.97 0.53 3k6qB1 VAL 20 HG23 0.09 0.03 0.01 -0.04 0.95 1.04 3k6qB1 VAL 21 H -0.05 0.58 -0.06 -0.55 8.24 8.16 3k6qB1 VAL 21 HA -0.02 -0.07 0.50 -0.75 4.13 3.78 3k6qB1 VAL 21 HB -0.05 0.05 0.16 -0.04 2.12 2.24 3k6qB1 VAL 21 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 3k6qB1 VAL 21 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.88 3k6qB1 ARG 22 H -0.05 0.46 -0.19 -0.55 8.46 8.13 3k6qB1 ARG 22 HA -0.02 0.07 0.35 -0.75 4.34 3.99 3k6qB1 ARG 22 HB2 -0.06 0.06 0.09 -0.04 1.90 1.95 3k6qB1 ARG 22 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.67 3k6qB1 ARG 22 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 3k6qB1 ARG 22 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.60 3k6qB1 ARG 22 HD2 -0.06 -0.00 -0.06 -0.04 3.22 3.06 3k6qB1 ARG 22 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3k6qB1 ASP 23 H -0.03 0.47 -0.04 -0.55 8.40 8.26 3k6qB1 ASP 23 HA -0.01 0.21 1.08 -0.75 4.63 5.16 3k6qB1 ASP 23 HB2 -0.03 -0.09 -0.08 -0.04 2.71 2.46 3k6qB1 ASP 23 HB3 -0.03 0.04 0.16 -0.04 2.70 2.83 3k6qB1 LYS 24 H -0.02 0.37 0.23 -0.55 8.42 8.45 3k6qB1 LYS 24 HA 0.01 0.10 0.60 -0.75 4.32 4.28 3k6qB1 LYS 24 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 3k6qB1 LYS 24 HB3 -0.00 0.01 -0.11 -0.04 1.79 1.65 3k6qB1 LYS 24 HG2 -0.01 -0.12 -0.07 -0.04 1.46 1.21 3k6qB1 LYS 24 HG3 -0.03 0.18 -0.33 -0.04 1.46 1.24 3k6qB1 LYS 24 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 3k6qB1 LYS 24 HD3 -0.00 -0.05 -0.05 -0.04 1.68 1.53 3k6qB1 LYS 24 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.82 3k6qB1 LYS 24 HE3 -0.02 0.06 -0.05 -0.04 2.99 2.95 3k6qB1 PRO 25 HA -0.13 0.14 0.75 -0.51 4.44 4.69 3k6qB1 PRO 25 HB2 -0.22 0.00 0.02 -0.04 2.28 2.05 3k6qB1 PRO 25 HB3 -0.71 0.06 0.11 -0.04 2.02 1.44 3k6qB1 PRO 25 HG2 0.17 0.03 0.08 -0.04 2.03 2.27 3k6qB1 PRO 25 HG3 0.16 -0.05 0.13 -0.04 2.03 2.23 3k6qB1 PRO 25 HD2 0.01 0.11 0.23 -0.04 3.68 3.99 3k6qB1 PRO 25 HD3 0.04 0.13 0.20 -0.04 3.65 3.98 3k6qB1 ILE 26 H -0.18 0.35 0.36 -0.55 8.25 8.23 3k6qB1 ILE 26 HA -0.14 0.24 0.85 -0.75 4.18 4.37 3k6qB1 ILE 26 HB -0.19 0.02 0.05 -0.04 1.89 1.73 3k6qB1 ILE 26 HG12 -0.05 0.01 0.07 -0.04 1.49 1.48 3k6qB1 ILE 26 HG13 -0.46 -0.07 -0.20 -0.04 1.21 0.45 3k6qB1 ILE 26 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.75 3k6qB1 ILE 26 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 3k6qB1 ALA 27 H -0.17 0.31 0.22 -0.55 8.40 8.22 3k6qB1 ALA 27 HA -0.23 0.25 1.07 -0.75 4.34 4.68 3k6qB1 ALA 27 HB3 -0.11 0.08 0.03 -0.04 1.41 1.37 3k6qB1 VAL 28 H -0.26 0.75 0.36 -0.55 8.24 8.53 3k6qB1 VAL 28 HA -0.26 0.21 0.94 -0.75 4.13 4.28 3k6qB1 VAL 28 HB -0.41 -0.02 0.08 -0.04 2.12 1.73 3k6qB1 VAL 28 HG13 -0.16 -0.01 -0.21 -0.04 0.97 0.55 3k6qB1 VAL 28 HG23 -0.94 0.00 -0.24 -0.04 0.95 -0.27 3k6qB1 LYS 29 H -0.12 0.60 0.26 -0.55 8.42 8.60 3k6qB1 LYS 29 HA -0.06 0.38 0.96 -0.75 4.32 4.84 3k6qB1 LYS 29 HB2 -0.06 -0.02 -0.13 -0.04 1.87 1.61 3k6qB1 LYS 29 HB3 -0.06 -0.13 0.02 -0.04 1.79 1.58 3k6qB1 LYS 29 HG2 -0.03 -0.07 -0.12 -0.04 1.46 1.20 3k6qB1 LYS 29 HG3 -0.03 0.13 -0.31 -0.04 1.46 1.21 3k6qB1 LYS 29 HD2 -0.03 -0.02 -0.22 -0.04 1.69 1.38 3k6qB1 LYS 29 HD3 -0.03 -0.07 -0.12 -0.04 1.68 1.42 3k6qB1 LYS 29 HE2 -0.02 0.08 -0.23 -0.04 2.99 2.78 3k6qB1 LYS 29 HE3 -0.01 -0.00 -0.14 -0.04 2.99 2.79 3k6qB1 ARG 30 H -0.03 0.86 0.17 -0.55 8.46 8.91 3k6qB1 ARG 30 HA -0.02 0.03 1.06 -0.75 4.34 4.65 3k6qB1 ARG 30 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.83 3k6qB1 ARG 30 HB3 -0.01 0.03 0.17 -0.04 1.80 1.96 3k6qB1 ARG 30 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 3k6qB1 ARG 30 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 3k6qB1 ARG 30 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 3k6qB1 ARG 30 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 3k6qB1 ASN 31 H -0.02 0.13 0.00 -0.55 8.53 8.10 3k6qB1 ASN 31 HA -0.01 0.05 0.32 -0.75 4.76 4.36 3k6qB1 ASN 31 HB2 -0.01 0.18 0.28 -0.04 2.88 3.29 3k6qB1 ASN 31 HB3 -0.00 0.02 0.22 -0.04 2.79 2.99 3k6qB1 ASN 31 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 3k6qB1 ASN 31 HD22 -0.00 0.05 -0.05 -0.04 7.74 7.70 3k6qB1 ARG 32 H -0.00 0.14 0.23 -0.55 8.46 8.27 3k6qB1 ARG 32 HA -0.01 0.18 0.62 -0.75 4.34 4.37 3k6qB1 ARG 32 HB2 -0.00 -0.00 0.10 -0.04 1.90 1.96 3k6qB1 ARG 32 HB3 0.00 0.03 0.08 -0.04 1.80 1.87 3k6qB1 ARG 32 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.66 3k6qB1 ARG 32 HG3 -0.00 -0.10 -0.05 -0.04 1.67 1.47 3k6qB1 ARG 32 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 3k6qB1 ARG 32 HD3 0.00 0.01 -0.00 -0.04 3.22 3.18 3k6qB1 ASP 33 H -0.01 0.39 -0.18 -0.55 8.40 8.06 3k6qB1 ASP 33 HA 0.00 0.12 0.54 -0.75 4.63 4.54 3k6qB1 ASP 33 HB2 -0.00 0.01 0.13 -0.04 2.71 2.81 3k6qB1 ASP 33 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 3k6qB1 VAL 34 H -0.00 0.21 0.20 -0.55 8.24 8.10 3k6qB1 VAL 34 HA -0.04 0.29 1.01 -0.75 4.13 4.64 3k6qB1 VAL 34 HB -0.00 -0.02 0.10 -0.04 2.12 2.15 3k6qB1 VAL 34 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 3k6qB1 VAL 34 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.76 3k6qB1 LEU 35 H -0.07 0.63 0.35 -0.55 8.37 8.74 3k6qB1 LEU 35 HA 0.04 0.21 0.94 -0.75 4.35 4.78 3k6qB1 LEU 35 HB2 0.05 -0.05 -0.03 -0.04 1.64 1.57 3k6qB1 LEU 35 HB3 0.17 0.04 0.07 -0.04 1.64 1.87 3k6qB1 LEU 35 HG 0.05 0.05 -0.13 -0.04 1.64 1.57 3k6qB1 LEU 35 HD13 -0.00 -0.06 -0.24 -0.04 0.93 0.59 3k6qB1 LEU 35 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.95 3k6qB1 LEU 36 H 0.13 0.25 0.18 -0.55 8.37 8.39 3k6qB1 LEU 36 HA -0.15 0.30 1.09 -0.75 4.35 4.83 3k6qB1 LEU 36 HB2 0.24 -0.03 0.06 -0.04 1.64 1.88 3k6qB1 LEU 36 HB3 -0.26 0.05 -0.04 -0.04 1.64 1.35 3k6qB1 LEU 36 HG 0.05 -0.06 -0.24 -0.04 1.64 1.36 3k6qB1 LEU 36 HD13 0.16 0.01 -0.08 -0.04 0.93 0.98 3k6qB1 LEU 36 HD23 -0.08 0.04 -0.17 -0.04 0.89 0.65 3k6qB1 PHE 37 H -0.16 0.75 0.35 -0.55 8.34 8.72 3k6qB1 PHE 37 HA -0.03 0.15 0.89 -0.75 4.62 4.87 3k6qB1 PHE 37 HB2 -0.14 -0.05 0.17 -0.04 3.15 3.09 3k6qB1 PHE 37 HB3 -0.08 0.01 -0.08 -0.04 3.06 2.87 3k6qB1 PHE 37 HD2 -0.05 0.01 -0.48 -0.04 7.28 6.72 3k6qB1 PHE 37 HE2 0.03 -0.02 -0.14 -0.04 7.38 7.21 3k6qB1 PHE 37 HZ 0.07 -0.02 -0.11 -0.04 7.32 7.22 3k6qB1 PHE 38 H 0.25 0.26 0.14 -0.55 8.34 8.44 3k6qB1 PHE 38 HA 0.05 0.17 0.97 -0.75 4.62 5.05 3k6qB1 PHE 38 HB2 0.01 -0.01 -0.09 -0.04 3.15 3.03 3k6qB1 PHE 38 HB3 0.01 0.05 -0.00 -0.04 3.06 3.08 3k6qB1 PHE 38 HD2 0.03 0.01 -0.11 -0.04 7.28 7.18 3k6qB1 PHE 38 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 3k6qB1 PHE 38 HZ 0.03 0.01 -0.10 -0.04 7.32 7.22 3k6qB1 SER 39 H 0.11 0.25 0.04 -0.55 8.46 8.32 3k6qB1 SER 39 HA 0.04 0.08 0.65 -0.75 4.49 4.50 3k6qB1 SER 39 HB2 0.02 -0.04 0.11 -0.04 3.95 4.00 3k6qB1 SER 39 HB3 0.03 0.37 0.11 -0.04 3.93 4.40 3k6qB1 GLU 40 H 0.01 0.19 0.15 -0.55 8.60 8.40 3k6qB1 GLU 40 HA -0.00 0.12 0.34 -0.75 4.29 3.99 3k6qB1 GLU 40 HB2 -0.01 0.05 0.15 -0.04 2.09 2.24 3k6qB1 GLU 40 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 3k6qB1 GLU 40 HG2 -0.03 -0.04 -0.18 -0.04 2.34 2.05 3k6qB1 GLU 40 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 3k6qB1 GLN 41 H 0.00 0.12 -0.17 -0.55 8.47 7.87 3k6qB1 GLN 41 HA -0.02 0.08 0.27 -0.75 4.36 3.94 3k6qB1 GLN 41 HB2 -0.00 0.01 0.08 -0.04 2.15 2.19 3k6qB1 GLN 41 HB3 0.00 0.05 -0.02 -0.04 2.02 2.01 3k6qB1 GLN 41 HG2 -0.00 0.04 -0.02 -0.04 2.40 2.38 3k6qB1 GLN 41 HG3 -0.01 -0.00 -0.08 -0.04 2.39 2.26 3k6qB1 GLN 41 HE21 -0.02 0.05 -0.03 -0.04 6.97 6.93 3k6qB1 GLN 41 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 3k6qB1 ILE 42 H 0.03 0.19 -0.43 -0.55 8.25 7.49 3k6qB1 ILE 42 HA 0.00 0.06 0.40 -0.75 4.18 3.89 3k6qB1 ILE 42 HB 0.12 0.10 0.10 -0.04 1.89 2.18 3k6qB1 ILE 42 HG12 0.04 0.01 0.01 -0.04 1.49 1.51 3k6qB1 ILE 42 HG13 0.05 -0.05 -0.00 -0.04 1.21 1.17 3k6qB1 ILE 42 HG23 0.11 0.00 -0.09 -0.04 0.93 0.91 3k6qB1 ILE 42 HD13 0.10 0.01 0.02 -0.04 0.88 0.97 3k6qB1 ILE 43 H -0.06 0.37 -0.16 -0.55 8.25 7.85 3k6qB1 ILE 43 HA -0.23 0.03 0.39 -0.75 4.18 3.62 3k6qB1 ILE 43 HB -0.11 0.13 0.10 -0.04 1.89 1.96 3k6qB1 ILE 43 HG12 -0.25 0.02 -0.05 -0.04 1.49 1.17 3k6qB1 ILE 43 HG13 -0.24 0.01 -0.05 -0.04 1.21 0.88 3k6qB1 ILE 43 HG23 -0.17 -0.00 -0.14 -0.04 0.93 0.58 3k6qB1 ILE 43 HD13 -1.07 -0.01 -0.08 -0.04 0.88 -0.31 3k6qB1 LYS 44 H -0.07 0.43 -0.13 -0.55 8.42 8.10 3k6qB1 LYS 44 HA -0.10 0.06 0.37 -0.75 4.32 3.90 3k6qB1 LYS 44 HB2 -0.04 0.02 0.11 -0.04 1.87 1.92 3k6qB1 LYS 44 HB3 -0.05 -0.01 -0.07 -0.04 1.79 1.62 3k6qB1 LYS 44 HG2 -0.06 0.02 -0.05 -0.04 1.46 1.33 3k6qB1 LYS 44 HG3 -0.05 0.06 -0.05 -0.04 1.46 1.38 3k6qB1 LYS 44 HD2 -0.02 0.11 -0.05 -0.04 1.69 1.69 3k6qB1 LYS 44 HD3 -0.02 -0.10 -0.07 -0.04 1.68 1.45 3k6qB1 LYS 44 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.85 3k6qB1 LYS 44 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 3k6qB1 ASP 45 H -0.05 0.57 -0.15 -0.55 8.40 8.22 3k6qB1 ASP 45 HA -0.05 0.00 0.41 -0.75 4.63 4.24 3k6qB1 ASP 45 HB2 -0.03 0.10 0.18 -0.04 2.71 2.91 3k6qB1 ASP 45 HB3 -0.02 -0.05 0.03 -0.04 2.70 2.61 3k6qB1 LEU 46 H -0.08 0.59 -0.13 -0.55 8.37 8.20 3k6qB1 LEU 46 HA -0.06 -0.03 0.39 -0.75 4.35 3.89 3k6qB1 LEU 46 HB2 -0.10 0.02 0.13 -0.04 1.64 1.65 3k6qB1 LEU 46 HB3 -0.14 0.12 0.15 -0.04 1.64 1.74 3k6qB1 LEU 46 HG -0.07 -0.05 0.09 -0.04 1.64 1.57 3k6qB1 LEU 46 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 3k6qB1 LEU 46 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.55 3k6qB1 LEU 47 H -0.12 0.45 -0.48 -0.55 8.37 7.68 3k6qB1 LEU 47 HA -0.14 0.03 0.58 -0.75 4.35 4.07 3k6qB1 LEU 47 HB2 -0.17 0.16 0.06 -0.04 1.64 1.65 3k6qB1 LEU 47 HB3 -0.21 -0.08 0.14 -0.04 1.64 1.44 3k6qB1 LEU 47 HG -0.16 0.09 -0.03 -0.04 1.64 1.50 3k6qB1 LEU 47 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 3k6qB1 LEU 47 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.62 3k6qB1 GLN 48 H -0.09 0.56 -0.33 -0.55 8.47 8.07 3k6qB1 GLN 48 HA -0.11 0.07 0.34 -0.75 4.36 3.91 3k6qB1 GLN 48 HB2 -0.05 -0.01 0.15 -0.04 2.15 2.20 3k6qB1 GLN 48 HB3 -0.05 0.08 0.14 -0.04 2.02 2.15 3k6qB1 GLN 48 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.26 3k6qB1 GLN 48 HG3 -0.03 -0.05 -0.40 -0.04 2.39 1.88 3k6qB1 GLN 48 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 3k6qB1 GLN 48 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 3k6qB1 ASP 49 H -0.07 0.14 -0.30 -0.55 8.40 7.62 3k6qB1 ASP 49 HA -0.04 0.00 0.24 -0.75 4.63 4.07 3k6qB1 ASP 49 HB2 -0.05 0.03 0.04 -0.04 2.71 2.69 3k6qB1 ASP 49 HB3 -0.03 0.00 0.03 -0.04 2.70 2.66 3k6qB1 LEU 50 H -0.12 0.36 -0.37 -0.55 8.37 7.69 3k6qB1 LEU 50 HA -0.05 0.00 0.44 -0.75 4.35 3.99 3k6qB1 LEU 50 HB2 -0.20 0.00 0.09 -0.04 1.64 1.48 3k6qB1 LEU 50 HB3 -0.22 0.13 0.10 -0.04 1.64 1.61 3k6qB1 LEU 50 HG -0.29 -0.00 -0.16 -0.04 1.64 1.15 3k6qB1 LEU 50 HD13 -0.41 -0.01 0.02 -0.04 0.93 0.49 3k6qB1 LEU 50 HD23 -0.57 -0.02 -0.22 -0.04 0.89 0.04 3k6qB1 LYS 51 H 0.09 0.17 0.27 -0.55 8.42 8.40 3k6qB1 LYS 51 HA 0.19 0.00 0.96 -0.75 4.32 4.72 3k6qB1 LYS 51 HB2 -0.20 0.00 0.02 -0.04 1.87 1.65 3k6qB1 LYS 51 HB3 -0.13 0.00 0.04 -0.04 1.79 1.66 3k6qB1 LYS 51 HG2 -0.05 0.21 -0.20 -0.04 1.46 1.37 3k6qB1 LYS 51 HG3 -0.28 0.00 -0.05 -0.04 1.46 1.09 3k6qB1 LYS 51 HD2 0.13 -0.06 -0.03 -0.04 1.69 1.68 3k6qB1 LYS 51 HD3 0.20 0.15 -0.01 -0.04 1.68 1.98 3k6qB1 LYS 51 HE2 -0.02 0.02 -0.54 -0.04 2.99 2.42 3k6qB1 LYS 51 HE3 -0.02 -0.12 -0.09 -0.04 2.99 2.72 3k6qB1 ILE 52 H 0.21 0.87 0.38 -0.55 8.25 9.16 3k6qB1 ILE 52 HA 0.11 0.10 0.90 -0.75 4.18 4.54 3k6qB1 ILE 52 HB 0.17 0.07 0.11 -0.04 1.89 2.20 3k6qB1 ILE 52 HG12 0.29 -0.02 -0.05 -0.04 1.49 1.67 3k6qB1 ILE 52 HG13 0.43 -0.05 -0.33 -0.04 1.21 1.22 3k6qB1 ILE 52 HG23 0.10 -0.02 -0.17 -0.04 0.93 0.81 3k6qB1 ILE 52 HD13 0.36 0.01 -0.10 -0.04 0.88 1.11 3k6qB1 HIS 53 H 0.11 0.14 0.21 -0.55 8.41 8.32 3k6qB1 HIS 53 HA 0.10 0.31 0.90 -0.75 4.63 5.18 3k6qB1 HIS 53 HB2 -0.02 -0.08 0.14 -0.04 3.26 3.26 3k6qB1 HIS 53 HB3 0.02 0.07 0.05 -0.04 3.20 3.29 3k6qB1 HIS 53 HD2 0.03 0.03 -0.01 -0.04 6.97 6.97 3k6qB1 HIS 53 HE1 -0.08 0.00 -0.05 -0.04 7.75 7.57 3k6qB1 ALA 54 H 0.11 0.69 0.36 -0.55 8.40 9.01 3k6qB1 ALA 54 HA 0.03 0.29 1.02 -0.75 4.34 4.92 3k6qB1 ALA 54 HB3 0.02 -0.04 -0.15 -0.04 1.41 1.20 3k6qB1 GLU 55 H 0.01 0.49 0.38 -0.55 8.60 8.93 3k6qB1 GLU 55 HA 0.02 0.35 1.15 -0.75 4.29 5.06 3k6qB1 GLU 55 HB2 -0.00 -0.11 0.21 -0.04 2.09 2.15 3k6qB1 GLU 55 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3k6qB1 GLU 55 HG2 0.01 0.18 0.02 -0.04 2.34 2.51 3k6qB1 GLU 55 HG3 0.01 -0.08 -0.15 -0.04 2.34 2.07 3k6qB1 LEU 56 H 0.01 0.77 0.33 -0.55 8.37 8.93 3k6qB1 LEU 56 HA 0.00 0.30 1.04 -0.75 4.35 4.93 3k6qB1 LEU 56 HB2 0.01 0.03 -0.08 -0.04 1.64 1.56 3k6qB1 LEU 56 HB3 0.00 -0.04 -0.26 -0.04 1.64 1.30 3k6qB1 LEU 56 HG -0.00 -0.01 -0.25 -0.04 1.64 1.34 3k6qB1 LEU 56 HD13 0.00 0.02 -0.43 -0.04 0.93 0.49 3k6qB1 LEU 56 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 3k6qB1 SER 57 H -0.00 0.61 0.32 -0.55 8.46 8.84 3k6qB1 SER 57 HA 0.00 0.19 0.86 -0.75 4.49 4.79 3k6qB1 SER 57 HB2 -0.00 0.01 -0.03 -0.04 3.95 3.88 3k6qB1 SER 57 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 3k6qB1 LYS 58 H 0.00 0.23 0.17 -0.55 8.42 8.27 3k6qB1 LYS 58 HA -0.00 0.25 1.02 -0.75 4.32 4.83 3k6qB1 LYS 58 HB2 -0.00 -0.01 -0.08 -0.04 1.87 1.74 3k6qB1 LYS 58 HB3 -0.00 0.02 0.11 -0.04 1.79 1.87 3k6qB1 LYS 58 HG2 -0.00 -0.04 -0.13 -0.04 1.46 1.25 3k6qB1 LYS 58 HG3 -0.00 -0.00 -0.15 -0.04 1.46 1.27 3k6qB1 LYS 58 HD2 -0.00 0.02 -0.22 -0.04 1.69 1.45 3k6qB1 LYS 58 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 3k6qB1 LYS 58 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 3k6qB1 LYS 58 HE3 -0.00 -0.29 -0.07 -0.04 2.99 2.58 3k6qB1 GLU 59 H -0.00 0.68 0.13 -0.55 8.60 8.86 3k6qB1 GLU 59 HA -0.00 0.02 0.38 -0.75 4.29 3.93 3k6qB1 GLU 59 HB2 -0.00 0.05 -0.13 -0.04 2.09 1.97 3k6qB1 GLU 59 HB3 -0.00 0.01 0.12 -0.04 1.99 2.07 3k6qB1 GLU 59 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 3k6qB1 GLU 59 HG3 -0.00 -0.00 0.12 -0.04 2.34 2.41 3k6qB1 ASP 60 H -0.00 0.13 0.07 -0.55 8.40 8.05 3k6qB1 ASP 60 HA -0.00 0.04 0.33 -0.75 4.63 4.25 3k6qB1 ASP 60 HB2 -0.00 0.12 -0.38 -0.04 2.71 2.40 3k6qB1 ASP 60 HB3 -0.00 0.03 0.25 -0.04 2.70 2.94 3k6qB1 GLY 61 H -0.00 0.06 -0.02 -0.55 8.43 7.92 3k6qB1 GLY 61 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 3k6qB1 GLY 61 HA3 -0.00 0.13 0.41 -0.51 4.01 4.04 3k6qB1 ILE 62 H -0.00 0.19 -0.86 -0.55 8.25 7.03 3k6qB1 ILE 62 HA -0.00 0.21 0.88 -0.75 4.18 4.51 3k6qB1 ILE 62 HB -0.00 0.10 0.04 -0.04 1.89 1.99 3k6qB1 ILE 62 HG12 -0.00 0.12 -0.09 -0.04 1.49 1.48 3k6qB1 ILE 62 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.12 3k6qB1 ILE 62 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3k6qB1 ILE 62 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 3k6qB1 ILE 63 H -0.00 0.75 0.31 -0.55 8.25 8.76 3k6qB1 ILE 63 HA -0.00 0.31 0.94 -0.75 4.18 4.68 3k6qB1 ILE 63 HB -0.00 -0.07 -0.14 -0.04 1.89 1.64 3k6qB1 ILE 63 HG12 -0.00 0.05 -0.24 -0.04 1.49 1.25 3k6qB1 ILE 63 HG13 -0.00 0.03 -0.42 -0.04 1.21 0.78 3k6qB1 ILE 63 HG23 -0.00 -0.02 -0.39 -0.04 0.93 0.48 3k6qB1 ILE 63 HD13 -0.00 -0.05 -0.37 -0.04 0.88 0.41 3k6qB1 ILE 64 H -0.00 0.65 0.30 -0.55 8.25 8.65 3k6qB1 ILE 64 HA -0.00 0.25 1.17 -0.75 4.18 4.84 3k6qB1 ILE 64 HB -0.00 -0.05 0.15 -0.04 1.89 1.95 3k6qB1 ILE 64 HG12 -0.00 -0.01 -0.11 -0.04 1.49 1.32 3k6qB1 ILE 64 HG13 -0.00 -0.00 -0.04 -0.04 1.21 1.13 3k6qB1 ILE 64 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 3k6qB1 ILE 64 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3k6qB1 GLY 65 H -0.00 0.60 0.27 -0.55 8.43 8.76 3k6qB1 GLY 65 HA2 0.00 0.34 1.00 -0.51 4.01 4.84 3k6qB1 GLY 65 HA3 -0.00 -0.07 0.17 -0.51 4.01 3.60 3k6qB1 THR 66 H -0.00 0.64 0.38 -0.55 8.28 8.75 3k6qB1 THR 66 HA -0.00 0.29 1.02 -0.75 4.39 4.95 3k6qB1 THR 66 HB -0.02 -0.01 0.05 -0.04 4.32 4.30 3k6qB1 THR 66 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 3k6qB1 ILE 67 H -0.01 0.51 0.07 -0.55 8.25 8.27 3k6qB1 ILE 67 HA -0.05 0.22 0.59 -0.75 4.18 4.19 3k6qB1 ILE 67 HB 0.05 -0.04 0.17 -0.04 1.89 2.03 3k6qB1 ILE 67 HG12 0.02 0.20 -0.01 -0.04 1.49 1.65 3k6qB1 ILE 67 HG13 0.02 -0.11 -0.48 -0.04 1.21 0.60 3k6qB1 ILE 67 HG23 -0.13 0.02 0.05 -0.04 0.93 0.83 3k6qB1 ILE 67 HD13 0.07 -0.00 -0.14 -0.04 0.88 0.77 3k6qB1 ASP 68 H -0.07 0.23 0.00 -0.55 8.40 8.01 3k6qB1 ASP 68 HA -0.05 0.09 0.27 -0.75 4.63 4.18 3k6qB1 ASP 68 HB2 -0.07 -0.01 0.10 -0.04 2.71 2.69 3k6qB1 ASP 68 HB3 -0.06 0.07 -0.01 -0.04 2.70 2.65 3k6qB1 GLY 69 H -0.25 0.07 -0.22 -0.55 8.43 7.47 3k6qB1 GLY 69 HA2 -0.22 0.08 0.38 -0.51 4.01 3.74 3k6qB1 GLY 69 HA3 -0.61 0.03 0.28 -0.51 4.01 3.20 3k6qB1 PHE 70 H -0.26 0.30 -0.32 -0.55 8.34 7.50 3k6qB1 PHE 70 HA -0.25 0.23 0.75 -0.75 4.62 4.58 3k6qB1 PHE 70 HB2 -0.16 -0.03 0.03 -0.04 3.15 2.95 3k6qB1 PHE 70 HB3 -0.36 0.03 0.11 -0.04 3.06 2.80 3k6qB1 PHE 70 HD2 -0.46 0.07 -0.08 -0.04 7.28 6.77 3k6qB1 PHE 70 HE2 -0.41 -0.00 -0.04 -0.04 7.38 6.88 3k6qB1 PHE 70 HZ -0.75 -0.00 -0.02 -0.04 7.32 6.51 3k6qB1 ASP 71 H -0.05 0.42 -0.21 -0.55 8.40 8.01 3k6qB1 ASP 71 HA -0.02 -0.00 0.28 -0.75 4.63 4.13 3k6qB1 ASP 71 HB2 -0.00 0.02 -0.13 -0.04 2.71 2.56 3k6qB1 ASP 71 HB3 -0.03 0.11 0.09 -0.04 2.70 2.83 3k6qB1 LEU 72 H -0.00 0.25 -0.22 -0.55 8.37 7.85 3k6qB1 LEU 72 HA -0.00 0.20 0.80 -0.75 4.35 4.59 3k6qB1 LEU 72 HB2 0.04 -0.16 0.06 -0.04 1.64 1.53 3k6qB1 LEU 72 HB3 0.02 -0.00 -0.05 -0.04 1.64 1.57 3k6qB1 LEU 72 HG 0.06 0.03 -0.22 -0.04 1.64 1.47 3k6qB1 LEU 72 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 3k6qB1 LEU 72 HD23 -0.01 0.03 -0.13 -0.04 0.89 0.74 3k6qB1 VAL 73 H 0.00 0.32 0.16 -0.55 8.24 8.18 3k6qB1 VAL 73 HA -0.00 0.30 0.73 -0.75 4.13 4.40 3k6qB1 VAL 73 HB -0.00 0.02 -0.04 -0.04 2.12 2.06 3k6qB1 VAL 73 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 3k6qB1 VAL 73 HG23 -0.00 -0.00 -0.12 -0.04 0.95 0.79 3k6qB1 VAL 74 H 0.00 0.62 0.35 -0.55 8.24 8.66 3k6qB1 VAL 74 HA 0.00 0.18 0.84 -0.75 4.13 4.40 3k6qB1 VAL 74 HB -0.00 0.00 0.09 -0.04 2.12 2.17 3k6qB1 VAL 74 HG13 0.00 -0.01 -0.35 -0.04 0.97 0.58 3k6qB1 VAL 74 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 3k6qB1 SER 75 H -0.00 0.26 0.24 -0.55 8.46 8.41 3k6qB1 SER 75 HA -0.00 0.31 1.07 -0.75 4.49 5.11 3k6qB1 SER 75 HB2 -0.00 0.01 -0.05 -0.04 3.95 3.87 3k6qB1 SER 75 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 3k6qB1 GLY 76 H -0.00 0.69 0.39 -0.55 8.43 8.96 3k6qB1 GLY 76 HA2 -0.00 0.14 0.58 -0.51 4.01 4.22 3k6qB1 GLY 76 HA3 -0.01 -0.06 0.30 -0.51 4.01 3.73 3k6qB1 GLU 77 H -0.01 0.12 0.19 -0.55 8.60 8.36 3k6qB1 GLU 77 HA -0.00 0.37 0.97 -0.75 4.29 4.88 3k6qB1 GLU 77 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 3k6qB1 GLU 77 HB3 -0.00 0.05 0.19 -0.04 1.99 2.19 3k6qB1 GLU 77 HG2 -0.00 0.14 0.01 -0.04 2.34 2.44 3k6qB1 GLU 77 HG3 -0.00 -0.10 -0.08 -0.04 2.34 2.12 3k6qB1 SER 78 H -0.01 0.10 0.01 -0.55 8.46 8.01 3k6qB1 SER 78 HA -0.01 0.26 0.58 -0.75 4.49 4.57 3k6qB1 SER 78 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 3k6qB1 SER 78 HB3 -0.01 0.22 -0.09 -0.04 3.93 4.02 3k6qB1 GLU 79 H -0.01 0.27 0.10 -0.55 8.60 8.41 3k6qB1 GLU 79 HA -0.01 0.12 0.35 -0.75 4.29 3.99 3k6qB1 GLU 79 HB2 -0.01 0.08 0.04 -0.04 2.09 2.16 3k6qB1 GLU 79 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 3k6qB1 GLU 79 HG2 -0.02 -0.00 -0.30 -0.04 2.34 1.98 3k6qB1 GLU 79 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.24 3k6qB1 GLN 80 H -0.02 0.07 -0.20 -0.55 8.47 7.77 3k6qB1 GLN 80 HA -0.03 0.17 0.33 -0.75 4.36 4.07 3k6qB1 GLN 80 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 3k6qB1 GLN 80 HB3 -0.02 0.08 0.00 -0.04 2.02 2.04 3k6qB1 GLN 80 HG2 -0.02 0.09 -0.00 -0.04 2.40 2.42 3k6qB1 GLN 80 HG3 -0.03 0.07 -0.05 -0.04 2.39 2.34 3k6qB1 GLN 80 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 3k6qB1 GLN 80 HE22 -0.02 0.09 -0.02 -0.04 7.69 7.71 3k6qB1 GLU 81 H -0.01 0.01 -0.25 -0.55 8.60 7.80 3k6qB1 GLU 81 HA -0.02 0.11 0.46 -0.75 4.29 4.09 3k6qB1 GLU 81 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3k6qB1 GLU 81 HB3 -0.01 -0.08 0.13 -0.04 1.99 1.99 3k6qB1 GLU 81 HG2 -0.01 0.07 -0.08 -0.04 2.34 2.28 3k6qB1 GLU 81 HG3 -0.01 0.05 0.06 -0.04 2.34 2.41 3k6qB1 VAL 82 H -0.01 0.45 -0.26 -0.55 8.24 7.87 3k6qB1 VAL 82 HA -0.01 0.05 0.22 -0.75 4.13 3.64 3k6qB1 VAL 82 HB -0.01 0.09 0.00 -0.04 2.12 2.16 3k6qB1 VAL 82 HG13 -0.01 0.00 -0.31 -0.04 0.97 0.62 3k6qB1 VAL 82 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.67 3k6qB1 ILE 83 H -0.02 0.53 -0.19 -0.55 8.25 8.01 3k6qB1 ILE 83 HA -0.03 0.03 0.27 -0.75 4.18 3.69 3k6qB1 ILE 83 HB -0.05 0.03 0.10 -0.04 1.89 1.93 3k6qB1 ILE 83 HG12 -0.04 -0.02 -0.07 -0.04 1.49 1.32 3k6qB1 ILE 83 HG13 -0.03 0.05 0.01 -0.04 1.21 1.20 3k6qB1 ILE 83 HG23 -0.08 0.01 -0.08 -0.04 0.93 0.74 3k6qB1 ILE 83 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.70 3k6qB1 GLN 84 H -0.03 0.48 -0.23 -0.55 8.47 8.14 3k6qB1 GLN 84 HA -0.04 0.02 0.48 -0.75 4.36 4.07 3k6qB1 GLN 84 HB2 -0.03 0.03 0.11 -0.04 2.15 2.23 3k6qB1 GLN 84 HB3 -0.02 0.15 0.16 -0.04 2.02 2.27 3k6qB1 GLN 84 HG2 -0.02 0.00 -0.07 -0.04 2.40 2.27 3k6qB1 GLN 84 HG3 -0.02 -0.05 -0.19 -0.04 2.39 2.09 3k6qB1 GLN 84 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 3k6qB1 GLN 84 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 3k6qB1 LYS 85 H -0.02 0.53 -0.14 -0.55 8.42 8.24 3k6qB1 LYS 85 HA -0.01 0.02 0.48 -0.75 4.32 4.06 3k6qB1 LYS 85 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 3k6qB1 LYS 85 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 3k6qB1 LYS 85 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 3k6qB1 LYS 85 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 3k6qB1 LYS 85 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.66 3k6qB1 LYS 85 HD3 -0.00 -0.07 0.07 -0.04 1.68 1.64 3k6qB1 LYS 85 HE2 -0.00 -0.03 0.05 -0.04 2.99 2.97 3k6qB1 LYS 85 HE3 -0.00 -0.09 0.05 -0.04 2.99 2.91 3k6qB1 LEU 86 H -0.01 0.57 -0.22 -0.55 8.37 8.17 3k6qB1 LEU 86 HA 0.01 0.02 0.40 -0.75 4.35 4.02 3k6qB1 LEU 86 HB2 -0.01 0.11 0.06 -0.04 1.64 1.75 3k6qB1 LEU 86 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.49 3k6qB1 LEU 86 HG -0.00 0.06 -0.13 -0.04 1.64 1.53 3k6qB1 LEU 86 HD13 0.00 -0.02 -0.30 -0.04 0.93 0.56 3k6qB1 LEU 86 HD23 0.01 0.01 -0.30 -0.04 0.89 0.57 3k6qB1 ALA 87 H -0.03 0.55 -0.25 -0.55 8.40 8.12 3k6qB1 ALA 87 HA -0.04 0.03 0.27 -0.75 4.34 3.84 3k6qB1 ALA 87 HB3 -0.07 0.03 0.07 -0.04 1.41 1.39 3k6qB1 GLU 88 H -0.02 0.47 -0.18 -0.55 8.60 8.33 3k6qB1 GLU 88 HA -0.01 0.01 0.47 -0.75 4.29 4.00 3k6qB1 GLU 88 HB2 -0.00 0.10 0.15 -0.04 2.09 2.29 3k6qB1 GLU 88 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 3k6qB1 GLU 88 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.25 3k6qB1 GLU 88 HG3 -0.02 0.20 0.11 -0.04 2.34 2.59 3k6qB1 ASP 89 H 0.01 0.59 -0.19 -0.55 8.40 8.26 3k6qB1 ASP 89 HA 0.03 -0.00 0.50 -0.75 4.63 4.41 3k6qB1 ASP 89 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 3k6qB1 ASP 89 HB3 0.03 -0.02 -0.01 -0.04 2.70 2.65 3k6qB1 LEU 90 H 0.01 0.62 -0.17 -0.55 8.37 8.29 3k6qB1 LEU 90 HA 0.04 0.03 0.50 -0.75 4.35 4.17 3k6qB1 LEU 90 HB2 -0.00 0.13 0.15 -0.04 1.64 1.88 3k6qB1 LEU 90 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 3k6qB1 LEU 90 HG 0.07 0.02 -0.05 -0.04 1.64 1.64 3k6qB1 LEU 90 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 3k6qB1 LEU 90 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3k6qB1 LEU 91 H -0.00 0.51 -0.15 -0.55 8.37 8.18 3k6qB1 LEU 91 HA -0.03 0.06 0.31 -0.75 4.35 3.94 3k6qB1 LEU 91 HB2 -0.01 0.03 0.07 -0.04 1.64 1.68 3k6qB1 LEU 91 HB3 -0.01 0.09 0.15 -0.04 1.64 1.84 3k6qB1 LEU 91 HG -0.01 -0.04 -0.24 -0.04 1.64 1.31 3k6qB1 LEU 91 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 3k6qB1 LEU 91 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3k6qB1 GLU 92 H 0.02 0.46 -0.23 -0.55 8.60 8.30 3k6qB1 GLU 92 HA 0.02 0.00 0.42 -0.75 4.29 3.98 3k6qB1 GLU 92 HB2 0.03 0.00 0.19 -0.04 2.09 2.27 3k6qB1 GLU 92 HB3 0.06 0.00 0.03 -0.04 1.99 2.04 3k6qB1 GLU 92 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 3k6qB1 GLU 92 HG3 0.02 -0.03 0.04 -0.04 2.34 2.34 3k6qB1 TYR 93 H 0.13 0.64 -0.11 -0.55 8.29 8.39 3k6qB1 TYR 93 HA -0.02 0.00 0.49 -0.75 4.56 4.28 3k6qB1 TYR 93 HB2 -0.01 0.03 0.14 -0.04 3.06 3.18 3k6qB1 TYR 93 HB3 -0.11 0.10 0.20 -0.04 2.98 3.13 3k6qB1 TYR 93 HD2 -0.19 -0.03 0.01 -0.04 7.15 6.90 3k6qB1 TYR 93 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.89 3k6qB1 ALA 94 H -0.08 0.63 -0.14 -0.55 8.40 8.26 3k6qB1 ALA 94 HA -0.40 -0.04 0.37 -0.75 4.34 3.52 3k6qB1 ALA 94 HB3 -0.14 0.03 0.10 -0.04 1.41 1.36 3k6qB1 GLN 95 H -0.06 0.49 -0.16 -0.55 8.47 8.19 3k6qB1 GLN 95 HA -0.03 0.03 0.45 -0.75 4.36 4.05 3k6qB1 GLN 95 HB2 -0.01 0.06 0.18 -0.04 2.15 2.34 3k6qB1 GLN 95 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.95 3k6qB1 GLN 95 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.33 3k6qB1 GLN 95 HG3 -0.03 0.12 0.06 -0.04 2.39 2.50 3k6qB1 GLN 95 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 3k6qB1 GLN 95 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 3k6qB1 ASP 96 H -0.07 0.43 -0.13 -0.55 8.40 8.08 3k6qB1 ASP 96 HA -0.03 -0.02 0.37 -0.75 4.63 4.19 3k6qB1 ASP 96 HB2 -0.04 0.12 0.18 -0.04 2.71 2.93 3k6qB1 ASP 96 HB3 0.00 -0.07 -0.06 -0.04 2.70 2.53 3k6qB1 TYR 97 H -0.39 0.61 -0.18 -0.55 8.29 7.78 3k6qB1 TYR 97 HA -1.81 -0.05 0.21 -0.75 4.56 2.15 3k6qB1 TYR 97 HB2 -1.02 0.08 0.06 -0.04 3.06 2.14 3k6qB1 TYR 97 HB3 -0.42 0.20 0.12 -0.04 2.98 2.84 3k6qB1 TYR 97 HD2 -0.11 0.02 -0.01 -0.04 7.15 7.00 3k6qB1 TYR 97 HE2 0.18 0.01 -0.01 -0.04 6.85 6.99 3k6qB1 ASN 99 HA 0.05 -0.13 0.35 -0.75 4.76 4.28 3k6qB1 ASN 99 HB2 0.04 0.11 0.06 -0.04 2.88 3.05 3k6qB1 ASN 99 HB3 0.05 -0.12 0.04 -0.04 2.79 2.72 3k6qB1 ASN 99 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 3k6qB1 ASN 99 HD22 0.03 -0.05 -0.01 -0.04 7.74 7.67 3k6qB1 ASP 100 H 0.08 0.57 -0.89 -0.55 8.40 7.61 3k6qB1 ASP 100 HA 0.13 0.07 0.58 -0.75 4.63 4.65 3k6qB1 ASP 100 HB2 0.18 0.07 -0.02 -0.04 2.71 2.90 3k6qB1 ASP 100 HB3 0.40 0.02 0.18 -0.04 2.70 3.26 3k6qB1 PHE 101 H 0.24 0.17 0.06 -0.55 8.34 8.26 3k6qB1 PHE 101 HA 0.02 0.22 0.37 -0.75 4.62 4.47 3k6qB1 PHE 101 HB2 0.04 0.12 0.05 -0.04 3.15 3.32 3k6qB1 PHE 101 HB3 0.00 -0.10 0.10 -0.04 3.06 3.02 3k6qB1 PHE 101 HD2 0.06 0.02 -0.12 -0.04 7.28 7.21 3k6qB1 PHE 101 HE2 -0.60 0.00 -0.04 -0.04 7.38 6.71 3k6qB1 PHE 101 HZ -1.38 0.00 -0.02 -0.04 7.32 5.88 3k6qB1 LYS 102 H 0.21 0.09 -0.13 -0.55 8.42 8.04 3k6qB1 LYS 102 HA 0.06 0.04 0.40 -0.75 4.32 4.06 3k6qB1 LYS 102 HB2 0.11 -0.01 0.08 -0.04 1.87 2.01 3k6qB1 LYS 102 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 3k6qB1 LYS 102 HG2 0.03 0.04 -0.13 -0.04 1.46 1.35 3k6qB1 LYS 102 HG3 0.07 -0.01 0.02 -0.04 1.46 1.50 3k6qB1 LYS 102 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3k6qB1 LYS 102 HD3 0.03 0.00 -0.03 -0.04 1.68 1.65 3k6qB1 LYS 102 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 3k6qB1 LYS 102 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3k6qB1 LEU 103 H 0.01 0.16 -0.14 -0.55 8.37 7.85 3k6qB1 LEU 103 HA -0.09 0.05 0.51 -0.75 4.35 4.06 3k6qB1 LEU 103 HB2 -0.08 -0.06 0.08 -0.04 1.64 1.54 3k6qB1 LEU 103 HB3 -0.09 0.12 0.13 -0.04 1.64 1.76 3k6qB1 LEU 103 HG -0.38 0.03 -0.39 -0.04 1.64 0.87 3k6qB1 LEU 103 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.74 3k6qB1 LEU 103 HD23 -0.40 0.00 -0.05 -0.04 0.89 0.40 3k6qB1 PHE 104 H 0.00 0.56 -0.00 -0.55 8.34 8.34 3k6qB1 PHE 104 HA -0.25 0.03 0.34 -0.75 4.62 3.97 3k6qB1 PHE 104 HB2 -0.84 0.13 0.11 -0.04 3.15 2.52 3k6qB1 PHE 104 HB3 -1.56 -0.03 -0.06 -0.04 3.06 1.37 3k6qB1 PHE 104 HD2 -0.06 0.10 -0.00 -0.04 7.28 7.27 3k6qB1 PHE 104 HE2 0.18 -0.01 -0.08 -0.04 7.38 7.43 3k6qB1 PHE 104 HZ 0.11 -0.04 -0.12 -0.04 7.32 7.22 3k6qB1 TYR 105 H -0.42 0.78 0.06 -0.55 8.29 8.17 3k6qB1 TYR 105 HA -0.17 0.05 0.27 -0.75 4.56 3.96 3k6qB1 TYR 105 HB2 -1.62 -0.01 0.12 -0.04 3.06 1.51 3k6qB1 TYR 105 HB3 -0.71 0.03 0.05 -0.04 2.98 2.32 3k6qB1 TYR 105 HD2 -0.09 0.02 -0.04 -0.04 7.15 7.00 3k6qB1 TYR 105 HE2 0.06 -0.02 0.02 -0.04 6.85 6.87 3k6qB1 ASN 106 H -0.12 0.30 -0.44 -0.55 8.53 7.73 3k6qB1 ASN 106 HA -0.11 0.03 0.55 -0.75 4.76 4.48 3k6qB1 ASN 106 HB2 -0.04 0.20 0.10 -0.04 2.88 3.10 3k6qB1 ASN 106 HB3 -0.02 -0.10 0.14 -0.04 2.79 2.77 3k6qB1 ASN 106 HD21 0.10 -0.13 0.02 -0.04 7.03 6.97 3k6qB1 ASN 106 HD22 0.01 0.65 0.22 -0.04 7.74 8.58 3k6qB1 ALA 107 H -0.16 0.32 -0.44 -0.55 8.40 7.58 3k6qB1 ALA 107 HA -0.10 0.05 0.70 -0.75 4.34 4.23 3k6qB1 ALA 107 HB3 -0.16 0.03 0.10 -0.04 1.41 1.34 3k6qB1 PRO 108 HA -0.06 -0.03 0.42 -0.51 4.44 4.26 3k6qB1 PRO 108 HB2 -0.04 0.02 0.08 -0.04 2.28 2.31 3k6qB1 PRO 108 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.07 3k6qB1 PRO 108 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 3k6qB1 PRO 108 HG3 -0.04 0.05 0.12 -0.04 2.03 2.12 3k6qB1 PRO 108 HD2 -0.06 0.08 0.20 -0.04 3.68 3.85 3k6qB1 PRO 108 HD3 -0.07 0.16 0.28 -0.04 3.65 3.98 3k6qB1 ASN 109 H -0.05 0.07 0.23 -0.55 8.53 8.24 3k6qB1 ASN 109 HA -0.03 -0.06 0.38 -0.75 4.76 4.29 3k6qB1 ASN 109 HB2 -0.02 0.26 -0.01 -0.04 2.88 3.07 3k6qB1 ASN 109 HB3 0.01 -0.03 0.16 -0.04 2.79 2.89 3k6qB1 ASN 109 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.87 3k6qB1 ASN 109 HD22 -0.00 0.08 -0.11 -0.04 7.74 7.67 3k6qB1 ARG 110 H -0.13 0.44 -0.19 -0.55 8.46 8.03 3k6qB1 ARG 110 HA -0.72 0.14 0.99 -0.75 4.34 4.00 3k6qB1 ARG 110 HB2 -0.09 0.28 0.04 -0.04 1.90 2.09 3k6qB1 ARG 110 HB3 0.12 -0.07 0.09 -0.04 1.80 1.89 3k6qB1 ARG 110 HG2 -0.12 -0.02 -0.05 -0.04 1.67 1.43 3k6qB1 ARG 110 HG3 -0.06 0.11 -0.24 -0.04 1.67 1.45 3k6qB1 ARG 110 HD2 0.01 0.08 0.04 -0.04 3.22 3.31 3k6qB1 ARG 110 HD3 0.54 -0.07 -0.01 -0.04 3.22 3.65 3k6qB1 LYS 111 H -0.14 0.04 0.12 -0.55 8.42 7.89 3k6qB1 LYS 111 HA -0.43 0.18 0.67 -0.75 4.32 3.99 3k6qB1 LYS 111 HB2 -0.34 0.18 0.21 -0.04 1.87 1.88 3k6qB1 LYS 111 HB3 -0.13 -0.12 0.12 -0.04 1.79 1.61 3k6qB1 LYS 111 HG2 -0.13 -0.05 -0.09 -0.04 1.46 1.14 3k6qB1 LYS 111 HG3 -1.15 0.03 0.11 -0.04 1.46 0.42 3k6qB1 LYS 111 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.53 3k6qB1 LYS 111 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.59 3k6qB1 LYS 111 HE2 -0.46 0.07 -0.00 -0.04 2.99 2.56 3k6qB1 LYS 111 HE3 -0.21 0.02 0.05 -0.04 2.99 2.81 3k6qB1 THR 112 H 0.04 0.09 -0.13 -0.55 8.28 7.73 3k6qB1 THR 112 HA 0.17 0.09 0.42 -0.75 4.39 4.31 3k6qB1 THR 112 HB 0.21 0.02 0.09 -0.04 4.32 4.59 3k6qB1 THR 112 HG23 0.07 -0.01 0.03 -0.04 1.22 1.27 3k6qB1 HIS 113 H 0.31 0.18 -0.72 -0.55 8.41 7.63 3k6qB1 HIS 113 HA 0.51 0.06 0.54 -0.75 4.63 4.98 3k6qB1 HIS 113 HB2 0.40 0.30 0.01 -0.04 3.26 3.93 3k6qB1 HIS 113 HB3 0.23 -0.10 0.02 -0.04 3.20 3.30 3k6qB1 HIS 113 HD2 0.27 -0.17 -0.15 -0.04 6.97 6.88 3k6qB1 HIS 113 HE1 0.31 -0.01 0.07 -0.04 7.75 8.08 3k6qB1 TYR 114 H 0.36 0.52 -0.38 -0.55 8.29 8.24 3k6qB1 TYR 114 HA -0.16 0.01 0.09 -0.75 4.56 3.75 3k6qB1 TYR 114 HB2 0.47 0.06 0.15 -0.04 3.06 3.69 3k6qB1 TYR 114 HB3 0.34 0.10 0.16 -0.04 2.98 3.54 3k6qB1 TYR 114 HD2 0.14 0.03 -0.03 -0.04 7.15 7.25 3k6qB1 TYR 114 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 3k6qB1 PRO 115 HA -0.34 0.05 0.34 -0.51 4.44 3.97 3k6qB1 PRO 115 HB2 -0.39 0.03 0.01 -0.04 2.28 1.89 3k6qB1 PRO 115 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 3k6qB1 PRO 115 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 3k6qB1 PRO 115 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 3k6qB1 PRO 115 HD2 0.19 0.36 -0.29 -0.04 3.68 3.91 3k6qB1 PRO 115 HD3 0.25 0.14 0.10 -0.04 3.65 4.09 3k6qB1 TYR 116 H 0.01 0.27 -0.30 -0.55 8.29 7.72 3k6qB1 TYR 116 HA -0.05 0.03 0.50 -0.75 4.56 4.29 3k6qB1 TYR 116 HB2 0.05 0.26 0.13 -0.04 3.06 3.44 3k6qB1 TYR 116 HB3 0.06 -0.05 -0.04 -0.04 2.98 2.91 3k6qB1 TYR 116 HD2 0.20 0.07 -0.01 -0.04 7.15 7.36 3k6qB1 TYR 116 HE2 0.11 0.11 -0.01 -0.04 6.85 7.02 3k6qB1 ILE 117 H -0.14 0.54 -0.03 -0.55 8.25 8.07 3k6qB1 ILE 117 HA -0.27 -0.01 0.42 -0.75 4.18 3.56 3k6qB1 ILE 117 HB -0.44 0.15 0.17 -0.04 1.89 1.73 3k6qB1 ILE 117 HG12 -0.38 0.27 -0.08 -0.04 1.49 1.26 3k6qB1 ILE 117 HG13 -1.61 -0.01 -0.09 -0.04 1.21 -0.54 3k6qB1 ILE 117 HG23 -0.32 -0.02 -0.05 -0.04 0.93 0.50 3k6qB1 ILE 117 HD13 -0.70 -0.01 -0.07 -0.04 0.88 0.05 3k6qB1 LEU 118 H -0.48 0.64 -0.18 -0.55 8.37 7.80 3k6qB1 LEU 118 HA -0.21 0.02 0.23 -0.75 4.35 3.64 3k6qB1 LEU 118 HB2 -0.90 -0.01 0.04 -0.04 1.64 0.72 3k6qB1 LEU 118 HB3 -0.48 0.12 0.12 -0.04 1.64 1.36 3k6qB1 LEU 118 HG -0.20 0.02 -0.25 -0.04 1.64 1.17 3k6qB1 LEU 118 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.76 3k6qB1 LEU 118 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 3k6qB1 LYS 119 H -0.22 0.54 -0.08 -0.55 8.42 8.10 3k6qB1 LYS 119 HA -0.15 -0.01 0.39 -0.75 4.32 3.79 3k6qB1 LYS 119 HB2 -0.24 0.04 0.14 -0.04 1.87 1.77 3k6qB1 LYS 119 HB3 -0.15 0.04 0.14 -0.04 1.79 1.78 3k6qB1 LYS 119 HG2 -0.52 -0.05 -0.21 -0.04 1.46 0.64 3k6qB1 LYS 119 HG3 -0.31 -0.04 -0.02 -0.04 1.46 1.05 3k6qB1 LYS 119 HD2 -0.34 0.08 0.05 -0.04 1.69 1.44 3k6qB1 LYS 119 HD3 -0.51 -0.08 -0.05 -0.04 1.68 1.01 3k6qB1 LYS 119 HE2 -1.99 -0.09 -0.03 -0.04 2.99 0.84 3k6qB1 LYS 119 HE3 -0.56 -0.11 -0.07 -0.04 2.99 2.21 3k6qB1 VAL 120 H -0.03 0.70 -0.15 -0.55 8.24 8.22 3k6qB1 VAL 120 HA 0.17 -0.06 0.39 -0.75 4.13 3.89 3k6qB1 VAL 120 HB -0.05 0.13 0.13 -0.04 2.12 2.29 3k6qB1 VAL 120 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 3k6qB1 VAL 120 HG23 0.11 0.01 -0.03 -0.04 0.95 1.00 3k6qB1 LEU 121 H -0.07 0.61 -0.15 -0.55 8.37 8.22 3k6qB1 LEU 121 HA -0.03 -0.00 0.37 -0.75 4.35 3.94 3k6qB1 LEU 121 HB2 -0.06 0.08 0.09 -0.04 1.64 1.70 3k6qB1 LEU 121 HB3 -0.03 -0.08 -0.02 -0.04 1.64 1.47 3k6qB1 LEU 121 HG -0.08 0.06 0.01 -0.04 1.64 1.59 3k6qB1 LEU 121 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.75 3k6qB1 LEU 121 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 3k6qB1 LEU 122 H -0.05 0.42 -0.30 -0.55 8.37 7.90 3k6qB1 LEU 122 HA -0.03 0.04 0.57 -0.75 4.35 4.17 3k6qB1 LEU 122 HB2 -0.06 0.10 0.05 -0.04 1.64 1.69 3k6qB1 LEU 122 HB3 -0.04 -0.14 0.02 -0.04 1.64 1.43 3k6qB1 LEU 122 HG -0.08 0.27 0.00 -0.04 1.64 1.80 3k6qB1 LEU 122 HD13 -0.09 -0.04 -0.15 -0.04 0.93 0.61 3k6qB1 LEU 122 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.71 3k6qB1 SER 123 H 0.03 0.41 -0.22 -0.55 8.46 8.12 3k6qB1 SER 123 HA 0.04 -0.06 0.57 -0.75 4.49 4.29 3k6qB1 SER 123 HB2 0.06 0.24 0.08 -0.04 3.95 4.29 3k6qB1 SER 123 HB3 0.06 -0.24 0.04 -0.04 3.93 3.75 3k6qB1 SER 124 H 0.02 0.02 0.17 -0.55 8.46 8.13 3k6qB1 SER 124 HA 0.00 0.24 0.50 -0.75 4.49 4.47 3k6qB1 SER 124 HB2 0.00 -0.09 0.10 -0.04 3.95 3.93 3k6qB1 SER 124 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 3k6qB1 ASN 125 H 0.00 0.18 -0.03 -0.55 8.53 8.14 3k6qB1 ASN 125 HA -0.01 0.21 0.47 -0.75 4.76 4.68 3k6qB1 ASN 125 HB2 -0.01 -0.13 0.13 -0.04 2.88 2.83 3k6qB1 ASN 125 HB3 -0.01 0.26 -0.01 -0.04 2.79 2.99 3k6qB1 ASN 125 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.93 3k6qB1 ASN 125 HD22 -0.00 0.14 -0.15 -0.04 7.74 7.68 3k6qB1 ILE 126 H -0.02 0.21 0.13 -0.55 8.25 8.02 3k6qB1 ILE 126 HA -0.04 0.15 0.30 -0.75 4.18 3.84 3k6qB1 ILE 126 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 3k6qB1 ILE 126 HG12 -0.02 -0.01 0.01 -0.04 1.49 1.43 3k6qB1 ILE 126 HG13 -0.02 0.03 0.01 -0.04 1.21 1.19 3k6qB1 ILE 126 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.79 3k6qB1 ILE 126 HD13 -0.03 0.00 -0.20 -0.04 0.88 0.61 3k6qB1 ASP 127 H -0.03 0.08 -0.14 -0.55 8.40 7.76 3k6qB1 ASP 127 HA -0.05 0.07 0.38 -0.75 4.63 4.28 3k6qB1 ASP 127 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.63 3k6qB1 ASP 127 HB3 -0.03 0.08 -0.04 -0.04 2.70 2.67 3k6qB1 GLU 128 H -0.02 0.10 -0.34 -0.55 8.60 7.79 3k6qB1 GLU 128 HA -0.00 0.09 0.43 -0.75 4.29 4.06 3k6qB1 GLU 128 HB2 0.03 0.01 0.16 -0.04 2.09 2.24 3k6qB1 GLU 128 HB3 0.08 0.09 0.03 -0.04 1.99 2.16 3k6qB1 GLU 128 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 3k6qB1 GLU 128 HG3 0.00 -0.09 0.00 -0.04 2.34 2.22 3k6qB1 VAL 129 H -0.07 0.29 -0.08 -0.55 8.24 7.83 3k6qB1 VAL 129 HA -0.61 0.08 0.33 -0.75 4.13 3.18 3k6qB1 VAL 129 HB -0.12 0.01 0.17 -0.04 2.12 2.14 3k6qB1 VAL 129 HG13 -0.18 0.01 -0.06 -0.04 0.97 0.70 3k6qB1 VAL 129 HG23 0.00 0.04 0.02 -0.04 0.95 0.97 3k6qB1 LYS 130 H -0.16 0.52 -0.18 -0.55 8.42 8.04 3k6qB1 LYS 130 HA -0.19 -0.02 0.28 -0.75 4.32 3.63 3k6qB1 LYS 130 HB2 -0.11 0.18 0.10 -0.04 1.87 2.01 3k6qB1 LYS 130 HB3 -0.11 -0.05 -0.02 -0.04 1.79 1.56 3k6qB1 LYS 130 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.19 3k6qB1 LYS 130 HG3 -0.09 0.11 -0.01 -0.04 1.46 1.42 3k6qB1 LYS 130 HD2 -0.05 -0.07 -0.08 -0.04 1.69 1.44 3k6qB1 LYS 130 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 3k6qB1 LYS 130 HE2 -0.07 0.05 -0.05 -0.04 2.99 2.88 3k6qB1 LYS 130 HE3 -0.05 -0.06 -0.09 -0.04 2.99 2.75 3k6qB1 GLY 131 H -0.17 0.35 -0.41 -0.55 8.43 7.65 3k6qB1 GLY 131 HA2 -0.14 -0.01 0.39 -0.51 4.01 3.75 3k6qB1 GLY 131 HA3 -0.05 0.01 0.32 -0.51 4.01 3.79 3k6qB1 TYR 132 H -0.50 0.44 -0.26 -0.55 8.29 7.41 3k6qB1 TYR 132 HA 0.10 0.20 0.80 -0.75 4.56 4.91 3k6qB1 TYR 132 HB2 0.13 -0.04 0.31 -0.04 3.06 3.41 3k6qB1 TYR 132 HB3 0.08 0.05 0.05 -0.04 2.98 3.11 3k6qB1 TYR 132 HD2 0.05 -0.10 -0.07 -0.04 7.15 6.99 3k6qB1 TYR 132 HE2 0.02 -0.09 -0.15 -0.04 6.85 6.59 3k6qB1 ILE 133 H -0.23 0.43 -0.13 -0.55 8.25 7.77 3k6qB1 ILE 133 HA 0.03 0.21 0.89 -0.75 4.18 4.57 3k6qB1 ILE 133 HB -0.14 0.09 0.18 -0.04 1.89 1.98 3k6qB1 ILE 133 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.30 3k6qB1 ILE 133 HG13 -0.22 0.14 -0.13 -0.04 1.21 0.95 3k6qB1 ILE 133 HG23 -0.03 -0.04 -0.24 -0.04 0.93 0.58 3k6qB1 ILE 133 HD13 -0.08 -0.04 -0.16 -0.04 0.88 0.56 3k6qB1 TYR 134 H 0.12 0.75 0.26 -0.55 8.29 8.87 3k6qB1 TYR 134 HA -0.02 0.13 0.87 -0.75 4.56 4.79 3k6qB1 TYR 134 HB2 -0.20 -0.03 0.09 -0.04 3.06 2.88 3k6qB1 TYR 134 HB3 0.01 0.01 -0.00 -0.04 2.98 2.95 3k6qB1 TYR 134 HD2 -0.04 0.01 -0.18 -0.04 7.15 6.90 3k6qB1 TYR 134 HE2 0.03 0.00 -0.02 -0.04 6.85 6.82 3k6qB1 ALA 135 H -0.00 0.18 0.11 -0.55 8.40 8.14 3k6qB1 ALA 135 HA 0.05 0.24 0.81 -0.75 4.34 4.70 3k6qB1 ALA 135 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 3k6qB1 GLU 136 H 0.05 0.67 0.37 -0.55 8.60 9.15 3k6qB1 GLU 136 HA 0.04 0.15 0.62 -0.75 4.29 4.35 3k6qB1 GLU 136 HB2 0.03 0.02 0.11 -0.04 2.09 2.22 3k6qB1 GLU 136 HB3 0.07 0.00 -0.03 -0.04 1.99 2.00 3k6qB1 GLU 136 HG2 0.03 -0.02 0.22 -0.04 2.34 2.53 3k6qB1 GLU 136 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3k6qB1 VAL 138 HA 0.00 -0.03 0.14 -0.75 4.13 3.48 3k6qB1 VAL 138 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 3k6qB1 VAL 138 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.95 3k6qB1 VAL 138 HG23 0.00 -0.02 0.15 -0.04 0.95 1.04