============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 10 1.000 28.301 -3.382 6.318 -99.200 -91.000 TYR 29 0.840 28.518 8.389 11.848 -99.200 -91.000 PHE 34 1.000 22.157 19.020 20.242 -99.200 -91.000 PHE 37 1.000 11.572 18.751 9.110 -99.200 -91.000 HIS 38 0.900 8.286 18.300 17.221 -99.200 -91.000 PHE 44 1.000 15.768 5.921 4.838 -99.200 -91.000 HIS 54 0.900 33.571 -3.719 2.527 -99.200 -91.000 PHE 55 1.000 35.171 1.604 -2.603 -99.200 -91.000 TRP 61 1.040 17.278 1.952 8.356 -99.200 -91.000 TRP6 61 1.020 15.415 2.291 6.944 -99.200 -91.000 PHE 69 1.000 0.803 5.138 12.734 -99.200 -91.000 PHE 76 1.000 13.521 0.408 13.784 -99.200 -91.000 TYR 77 0.840 13.109 -4.069 16.033 -99.200 -91.000 PHE 87 1.000 22.981 4.140 29.356 -99.200 -91.000 PHE 95 1.000 22.432 1.045 33.070 -99.200 -91.000 TRP 101 1.040 14.739 0.045 24.401 -99.200 -91.000 TRP6 101 1.020 12.958 0.351 22.897 -99.200 -91.000 PHE 105 1.000 18.653 -5.811 16.594 -99.200 -91.000 TYR 107 0.840 9.787 -12.599 18.083 -99.200 -91.000 TYR 108 0.840 8.932 -7.954 17.225 -99.200 -91.000 PHE 117 1.000 23.072 -8.240 15.101 -99.200 -91.000 PHE 119 1.000 22.738 -7.001 20.200 -99.200 -91.000 TRP 141 1.040 22.916 -4.289 31.177 -99.200 -91.000 TRP6 141 1.020 22.887 -4.231 28.829 -99.200 -91.000 TYR 148 0.840 26.231 -6.865 23.591 -99.200 -91.000 TYR 150 0.840 29.038 2.890 28.555 -99.200 -91.000 PHE 151 1.000 32.231 3.259 21.379 -99.200 -91.000 PHE 165 1.000 26.169 6.245 14.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s8fB1 GLY 3999 HA2 0.03 0.03 0.13 -0.51 4.01 3.69 1s8fB1 GLY 3999 HA3 0.03 -0.09 0.19 -0.51 4.01 3.63 1s8fB1 ALA 4000 H 0.05 0.04 0.06 -0.55 8.40 8.01 1s8fB1 ALA 4000 HA 0.29 0.03 0.51 -0.75 4.34 4.41 1s8fB1 ALA 4000 HB3 0.07 -0.02 0.03 -0.04 1.41 1.45 1s8fB1 MET 4001 H 0.16 0.16 0.13 -0.55 8.47 8.38 1s8fB1 MET 4001 HA -0.01 0.08 0.75 -0.75 4.52 4.59 1s8fB1 MET 4001 HB2 -0.15 0.00 0.13 -0.04 2.15 2.09 1s8fB1 MET 4001 HB3 -0.05 0.00 0.06 -0.04 2.03 2.00 1s8fB1 MET 4001 HG2 0.06 0.00 -0.03 -0.04 2.63 2.62 1s8fB1 MET 4001 HG3 0.00 0.00 0.01 -0.04 2.56 2.53 1s8fB1 MET 4001 HE3 -0.01 -0.03 0.03 -0.04 2.10 2.05 1s8fB1 ALA 4002 H -0.04 0.14 0.08 -0.55 8.40 8.04 1s8fB1 ALA 4002 HA -0.13 0.04 0.03 -0.75 4.34 3.53 1s8fB1 ALA 4002 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 1s8fB1 GLY 4003 H -0.25 0.74 0.29 -0.55 8.43 8.66 1s8fB1 GLY 4003 HA2 0.16 -0.02 0.40 -0.51 4.01 4.04 1s8fB1 GLY 4003 HA3 0.03 0.07 0.54 -0.51 4.01 4.13 1s8fB1 LYS 4004 H -0.22 0.41 -0.31 -0.55 8.42 7.75 1s8fB1 LYS 4004 HA -0.07 0.06 0.61 -0.75 4.32 4.16 1s8fB1 LYS 4004 HB2 -0.24 -0.01 0.02 -0.04 1.87 1.60 1s8fB1 LYS 4004 HB3 -0.85 0.06 0.10 -0.04 1.79 1.06 1s8fB1 LYS 4004 HG2 -0.22 0.07 -0.24 -0.04 1.46 1.03 1s8fB1 LYS 4004 HG3 -0.11 -0.04 0.07 -0.04 1.46 1.34 1s8fB1 LYS 4004 HD2 -0.16 -0.01 0.00 -0.04 1.69 1.48 1s8fB1 LYS 4004 HD3 -0.23 -0.02 -0.09 -0.04 1.68 1.30 1s8fB1 LYS 4004 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1s8fB1 LYS 4004 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 1s8fB1 SER 4005 H -0.00 0.17 0.24 -0.55 8.46 8.33 1s8fB1 SER 4005 HA 0.23 0.29 1.09 -0.75 4.49 5.35 1s8fB1 SER 4005 HB2 0.05 -0.04 0.17 -0.04 3.95 4.08 1s8fB1 SER 4005 HB3 0.06 0.01 0.01 -0.04 3.93 3.96 1s8fB1 SER 4006 H 0.07 0.85 0.45 -0.55 8.46 9.28 1s8fB1 SER 4006 HA -0.02 0.16 0.88 -0.75 4.49 4.76 1s8fB1 SER 4006 HB2 -0.59 -0.04 -0.06 -0.04 3.95 3.21 1s8fB1 SER 4006 HB3 -0.41 0.05 -0.03 -0.04 3.93 3.50 1s8fB1 LEU 4007 H -0.07 0.25 0.17 -0.55 8.37 8.17 1s8fB1 LEU 4007 HA -0.10 0.24 0.98 -0.75 4.35 4.73 1s8fB1 LEU 4007 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.60 1s8fB1 LEU 4007 HB3 0.02 -0.01 0.17 -0.04 1.64 1.78 1s8fB1 LEU 4007 HG 0.09 0.03 -0.28 -0.04 1.64 1.43 1s8fB1 LEU 4007 HD13 0.05 0.05 -0.03 -0.04 0.93 0.96 1s8fB1 LEU 4007 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 1s8fB1 PHE 4008 H 0.01 0.67 0.31 -0.55 8.34 8.78 1s8fB1 PHE 4008 HA 0.05 0.23 1.09 -0.75 4.62 5.23 1s8fB1 PHE 4008 HB2 0.04 -0.07 0.03 -0.04 3.15 3.11 1s8fB1 PHE 4008 HB3 0.03 0.05 -0.11 -0.04 3.06 2.99 1s8fB1 PHE 4008 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 1s8fB1 PHE 4008 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 1s8fB1 PHE 4008 HZ -0.06 0.02 -0.18 -0.04 7.32 7.06 1s8fB1 LYS 4009 H 0.21 0.26 0.22 -0.55 8.42 8.55 1s8fB1 LYS 4009 HA 0.31 0.24 1.05 -0.75 4.32 5.16 1s8fB1 LYS 4009 HB2 0.11 -0.01 0.07 -0.04 1.87 2.00 1s8fB1 LYS 4009 HB3 0.06 0.12 0.31 -0.04 1.79 2.23 1s8fB1 LYS 4009 HG2 -0.10 -0.11 -0.21 -0.04 1.46 1.01 1s8fB1 LYS 4009 HG3 0.07 0.01 -0.07 -0.04 1.46 1.42 1s8fB1 LYS 4009 HD2 -0.37 -0.13 -0.07 -0.04 1.69 1.08 1s8fB1 LYS 4009 HD3 -0.25 0.14 -0.20 -0.04 1.68 1.32 1s8fB1 LYS 4009 HE2 -0.66 -0.01 -0.12 -0.04 2.99 2.15 1s8fB1 LYS 4009 HE3 -1.84 -0.19 -0.07 -0.04 2.99 0.86 1s8fB1 VAL 4010 H 0.31 0.81 0.38 -0.55 8.24 9.18 1s8fB1 VAL 4010 HA 0.11 0.17 0.98 -0.75 4.13 4.64 1s8fB1 VAL 4010 HB 0.24 -0.05 0.03 -0.04 2.12 2.30 1s8fB1 VAL 4010 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 1s8fB1 VAL 4010 HG23 0.15 0.01 -0.25 -0.04 0.95 0.82 1s8fB1 ILE 4011 H 0.06 0.66 0.34 -0.55 8.25 8.77 1s8fB1 ILE 4011 HA 0.23 0.28 1.23 -0.75 4.18 5.16 1s8fB1 ILE 4011 HB 0.02 0.00 0.17 -0.04 1.89 2.04 1s8fB1 ILE 4011 HG12 -0.69 0.07 -0.11 -0.04 1.49 0.72 1s8fB1 ILE 4011 HG13 -0.45 -0.05 -0.09 -0.04 1.21 0.58 1s8fB1 ILE 4011 HG23 0.08 -0.02 -0.29 -0.04 0.93 0.66 1s8fB1 ILE 4011 HD13 -0.16 0.05 -0.36 -0.04 0.88 0.37 1s8fB1 LEU 4012 H 0.20 0.52 0.38 -0.55 8.37 8.92 1s8fB1 LEU 4012 HA -0.00 0.22 1.06 -0.75 4.35 4.87 1s8fB1 LEU 4012 HB2 0.04 -0.13 -0.02 -0.04 1.64 1.49 1s8fB1 LEU 4012 HB3 -0.01 0.08 0.14 -0.04 1.64 1.81 1s8fB1 LEU 4012 HG 0.14 -0.04 -0.07 -0.04 1.64 1.63 1s8fB1 LEU 4012 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.87 1s8fB1 LEU 4012 HD23 0.21 0.02 -0.24 -0.04 0.89 0.84 1s8fB1 LEU 4013 H -0.08 0.67 0.27 -0.55 8.37 8.69 1s8fB1 LEU 4013 HA -0.26 0.14 0.95 -0.75 4.35 4.43 1s8fB1 LEU 4013 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 1s8fB1 LEU 4013 HB3 -0.36 -0.05 -0.08 -0.04 1.64 1.10 1s8fB1 LEU 4013 HG 0.26 0.05 -0.22 -0.04 1.64 1.69 1s8fB1 LEU 4013 HD13 0.64 -0.00 -0.09 -0.04 0.93 1.44 1s8fB1 LEU 4013 HD23 0.28 0.01 0.02 -0.04 0.89 1.16 1s8fB1 GLY 4014 H -1.37 0.24 0.19 -0.55 8.43 6.94 1s8fB1 GLY 4014 HA2 -1.11 0.04 0.38 -0.51 4.01 2.82 1s8fB1 GLY 4014 HA3 -0.34 0.23 0.69 -0.51 4.01 4.07 1s8fB1 ASP 4015 H 0.25 0.17 0.18 -0.55 8.40 8.46 1s8fB1 ASP 4015 HA 0.51 0.07 0.46 -0.75 4.63 4.91 1s8fB1 ASP 4015 HB2 0.23 -0.07 0.11 -0.04 2.71 2.93 1s8fB1 ASP 4015 HB3 0.22 0.08 0.09 -0.04 2.70 3.04 1s8fB1 GLY 4016 H 0.19 0.12 0.18 -0.55 8.43 8.37 1s8fB1 GLY 4016 HA2 0.07 0.04 0.49 -0.51 4.01 4.11 1s8fB1 GLY 4016 HA3 0.10 0.07 0.33 -0.51 4.01 3.99 1s8fB1 GLY 4017 H 0.06 0.11 0.17 -0.55 8.43 8.21 1s8fB1 GLY 4017 HA2 0.06 0.02 0.34 -0.51 4.01 3.92 1s8fB1 GLY 4017 HA3 0.07 0.20 0.47 -0.51 4.01 4.23 1s8fB1 VAL 4018 H 0.06 0.47 -0.43 -0.55 8.24 7.79 1s8fB1 VAL 4018 HA 0.06 0.08 0.19 -0.75 4.13 3.71 1s8fB1 VAL 4018 HB 0.04 -0.02 -0.33 -0.04 2.12 1.77 1s8fB1 VAL 4018 HG13 0.12 0.02 -0.07 -0.04 0.97 1.00 1s8fB1 VAL 4018 HG23 0.01 0.13 -0.23 -0.04 0.95 0.82 1s8fB1 GLY 4019 H 0.05 -0.07 -0.46 -0.55 8.43 7.40 1s8fB1 GLY 4019 HA2 0.07 0.03 0.15 -0.51 4.01 3.75 1s8fB1 GLY 4019 HA3 0.06 0.19 0.69 -0.51 4.01 4.44 1s8fB1 LYS 4020 H 0.03 0.07 -0.04 -0.55 8.42 7.92 1s8fB1 LYS 4020 HA 0.05 0.14 0.20 -0.75 4.32 3.95 1s8fB1 LYS 4020 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 1s8fB1 LYS 4020 HB3 0.03 0.11 -0.10 -0.04 1.79 1.80 1s8fB1 LYS 4020 HG2 -0.03 0.08 -0.19 -0.04 1.46 1.28 1s8fB1 LYS 4020 HG3 -0.03 -0.11 -0.19 -0.04 1.46 1.09 1s8fB1 LYS 4020 HD2 -0.06 0.05 -0.10 -0.04 1.69 1.53 1s8fB1 LYS 4020 HD3 -0.17 -0.02 -0.44 -0.04 1.68 1.00 1s8fB1 LYS 4020 HE2 -0.22 0.51 -0.14 -0.04 2.99 3.10 1s8fB1 LYS 4020 HE3 -0.08 -0.07 -0.27 -0.04 2.99 2.53 1s8fB1 SER 4021 H 0.04 0.07 -0.08 -0.55 8.46 7.94 1s8fB1 SER 4021 HA 0.04 0.15 0.25 -0.75 4.49 4.17 1s8fB1 SER 4021 HB2 0.01 -0.01 -0.00 -0.04 3.95 3.91 1s8fB1 SER 4021 HB3 0.00 0.09 -0.02 -0.04 3.93 3.96 1s8fB1 SER 4022 H 0.05 -0.01 -0.35 -0.55 8.46 7.60 1s8fB1 SER 4022 HA 0.02 0.11 0.34 -0.75 4.49 4.21 1s8fB1 SER 4022 HB2 0.15 0.06 0.03 -0.04 3.95 4.15 1s8fB1 SER 4022 HB3 0.31 -0.01 -0.03 -0.04 3.93 4.15 1s8fB1 LEU 4023 H 0.10 0.52 -0.33 -0.55 8.37 8.12 1s8fB1 LEU 4023 HA 0.14 -0.07 0.37 -0.75 4.35 4.05 1s8fB1 LEU 4023 HB2 0.12 0.16 0.12 -0.04 1.64 2.00 1s8fB1 LEU 4023 HB3 0.21 0.01 -0.07 -0.04 1.64 1.75 1s8fB1 LEU 4023 HG 0.08 -0.07 -0.01 -0.04 1.64 1.60 1s8fB1 LEU 4023 HD13 0.01 -0.01 -0.21 -0.04 0.93 0.69 1s8fB1 LEU 4023 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.77 1s8fB1 MET 4024 H 0.11 0.54 -0.11 -0.55 8.47 8.47 1s8fB1 MET 4024 HA 0.05 0.03 0.38 -0.75 4.52 4.23 1s8fB1 MET 4024 HB2 0.04 0.07 0.08 -0.04 2.15 2.30 1s8fB1 MET 4024 HB3 0.02 -0.01 -0.10 -0.04 2.03 1.90 1s8fB1 MET 4024 HG2 0.17 0.01 -0.13 -0.04 2.63 2.64 1s8fB1 MET 4024 HG3 0.17 0.05 -0.03 -0.04 2.56 2.70 1s8fB1 MET 4024 HE3 0.06 0.01 -0.29 -0.04 2.10 1.85 1s8fB1 ASN 4025 H 0.03 0.62 -0.16 -0.55 8.53 8.48 1s8fB1 ASN 4025 HA -0.05 0.01 0.36 -0.75 4.76 4.33 1s8fB1 ASN 4025 HB2 -0.03 0.02 0.04 -0.04 2.88 2.88 1s8fB1 ASN 4025 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 1s8fB1 ASN 4025 HD21 -0.06 0.01 -0.13 -0.04 7.03 6.81 1s8fB1 ASN 4025 HD22 -0.08 -0.07 -0.11 -0.04 7.74 7.43 1s8fB1 ARG 4026 H 0.07 0.61 -0.14 -0.55 8.46 8.45 1s8fB1 ARG 4026 HA 0.06 0.15 0.47 -0.75 4.34 4.27 1s8fB1 ARG 4026 HB2 0.16 0.02 0.12 -0.04 1.90 2.17 1s8fB1 ARG 4026 HB3 0.13 0.01 0.21 -0.04 1.80 2.10 1s8fB1 ARG 4026 HG2 0.09 -0.17 -0.01 -0.04 1.67 1.54 1s8fB1 ARG 4026 HG3 0.08 -0.00 -0.25 -0.04 1.67 1.46 1s8fB1 ARG 4026 HD2 0.14 0.16 -0.12 -0.04 3.22 3.36 1s8fB1 ARG 4026 HD3 0.05 -0.17 -0.05 -0.04 3.22 3.01 1s8fB1 TYR 4027 H 0.10 0.62 -0.09 -0.55 8.29 8.37 1s8fB1 TYR 4027 HA -0.10 -0.05 0.35 -0.75 4.56 4.01 1s8fB1 TYR 4027 HB2 -0.30 -0.07 0.01 -0.04 3.06 2.66 1s8fB1 TYR 4027 HB3 -0.57 0.08 0.09 -0.04 2.98 2.54 1s8fB1 TYR 4027 HD2 -0.54 -0.05 -0.09 -0.04 7.15 6.44 1s8fB1 TYR 4027 HE2 -0.14 -0.01 -0.06 -0.04 6.85 6.59 1s8fB1 VAL 4028 H -0.13 0.62 -0.12 -0.55 8.24 8.06 1s8fB1 VAL 4028 HA -0.46 0.09 0.50 -0.75 4.13 3.51 1s8fB1 VAL 4028 HB -0.14 0.02 0.08 -0.04 2.12 2.04 1s8fB1 VAL 4028 HG13 -0.15 -0.02 -0.07 -0.04 0.97 0.69 1s8fB1 VAL 4028 HG23 -0.18 -0.02 -0.09 -0.04 0.95 0.62 1s8fB1 THR 4029 H -0.10 0.56 -0.02 -0.55 8.28 8.18 1s8fB1 THR 4029 HA -0.10 0.19 0.85 -0.75 4.39 4.58 1s8fB1 THR 4029 HB -0.06 -0.05 0.10 -0.04 4.32 4.27 1s8fB1 THR 4029 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.02 1s8fB1 ASN 4030 H -0.08 0.30 -0.23 -0.55 8.53 7.98 1s8fB1 ASN 4030 HA -0.01 0.15 0.37 -0.75 4.76 4.51 1s8fB1 ASN 4030 HB2 -0.04 0.11 -0.09 -0.04 2.88 2.82 1s8fB1 ASN 4030 HB3 -0.02 -0.10 0.16 -0.04 2.79 2.79 1s8fB1 ASN 4030 HD21 -0.12 0.03 -0.10 -0.04 7.03 6.80 1s8fB1 ASN 4030 HD22 -0.08 0.01 -0.35 -0.04 7.74 7.27 1s8fB1 LYS 4031 H 0.01 0.29 -0.03 -0.55 8.42 8.14 1s8fB1 LYS 4031 HA 0.05 0.08 0.54 -0.75 4.32 4.24 1s8fB1 PHE 4032 H 0.16 0.24 0.09 -0.55 8.34 8.27 1s8fB1 PHE 4032 HA -0.00 0.09 0.76 -0.75 4.62 4.72 1s8fB1 PHE 4032 HB2 0.00 0.21 0.02 -0.04 3.15 3.34 1s8fB1 PHE 4032 HB3 -0.00 0.03 0.17 -0.04 3.06 3.22 1s8fB1 PHE 4032 HD2 0.00 0.04 -0.16 -0.04 7.28 7.12 1s8fB1 PHE 4032 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.22 1s8fB1 PHE 4032 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1s8fB1 ASP 4033 H -0.37 0.16 -0.06 -0.55 8.40 7.58 1s8fB1 ASP 4033 HA -0.17 0.28 0.77 -0.75 4.63 4.75 1s8fB1 ASP 4033 HB2 -0.14 -0.03 -0.10 -0.04 2.71 2.39 1s8fB1 ASP 4033 HB3 -0.17 0.11 -0.04 -0.04 2.70 2.55 1s8fB1 LEU 4036 HA 0.01 -0.06 0.14 -0.75 4.35 3.68 1s8fB1 LEU 4036 HB2 -0.11 -0.03 0.27 -0.04 1.64 1.73 1s8fB1 LEU 4036 HB3 -0.05 0.07 -0.07 -0.04 1.64 1.56 1s8fB1 LEU 4036 HG -0.13 0.03 -0.66 -0.04 1.64 0.84 1s8fB1 LEU 4036 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1s8fB1 LEU 4036 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 1s8fB1 PHE 4037 H 0.35 0.05 0.05 -0.55 8.34 8.24 1s8fB1 PHE 4037 HA -0.18 0.10 0.46 -0.75 4.62 4.24 1s8fB1 PHE 4037 HB2 -0.08 -0.05 -0.02 -0.04 3.15 2.96 1s8fB1 PHE 4037 HB3 -0.06 0.05 -0.19 -0.04 3.06 2.82 1s8fB1 PHE 4037 HD2 -0.07 -0.03 -0.01 -0.04 7.28 7.14 1s8fB1 PHE 4037 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.28 1s8fB1 PHE 4037 HZ -0.05 0.01 -0.02 -0.04 7.32 7.23 1s8fB1 HIS 4038 H -0.09 0.17 0.12 -0.55 8.41 8.06 1s8fB1 HIS 4038 HA 0.05 0.08 0.78 -0.75 4.63 4.79 1s8fB1 HIS 4038 HB2 0.03 -0.01 0.20 -0.04 3.26 3.45 1s8fB1 HIS 4038 HB3 0.03 -0.01 0.06 -0.04 3.20 3.24 1s8fB1 HIS 4038 HD2 -0.03 -0.01 0.07 -0.04 6.97 6.95 1s8fB1 HIS 4038 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1s8fB1 THR 4039 H 0.09 0.24 -0.02 -0.55 8.28 8.04 1s8fB1 THR 4039 HA 0.08 0.15 0.60 -0.75 4.39 4.46 1s8fB1 THR 4039 HB 0.00 0.05 -0.15 -0.04 4.32 4.19 1s8fB1 THR 4039 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 1s8fB1 ILE 4040 H 0.04 0.24 0.06 -0.55 8.25 8.04 1s8fB1 ILE 4040 HA 0.07 0.28 0.72 -0.75 4.18 4.50 1s8fB1 ILE 4040 HB 0.05 -0.00 0.09 -0.04 1.89 1.99 1s8fB1 ILE 4040 HG12 0.09 -0.02 -0.15 -0.04 1.49 1.37 1s8fB1 ILE 4040 HG13 0.09 -0.03 -0.78 -0.04 1.21 0.45 1s8fB1 ILE 4040 HG23 0.15 -0.00 -0.10 -0.04 0.93 0.93 1s8fB1 ILE 4040 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.85 1s8fB1 GLY 4041 H 0.06 0.71 0.24 -0.55 8.43 8.90 1s8fB1 GLY 4041 HA2 0.04 -0.06 0.42 -0.51 4.01 3.90 1s8fB1 GLY 4041 HA3 -0.03 0.17 0.97 -0.51 4.01 4.60 1s8fB1 VAL 4042 H 0.05 0.32 0.19 -0.55 8.24 8.25 1s8fB1 VAL 4042 HA 0.03 0.12 1.00 -0.75 4.13 4.53 1s8fB1 VAL 4042 HB 0.19 -0.03 0.04 -0.04 2.12 2.28 1s8fB1 VAL 4042 HG13 0.56 0.04 -0.10 -0.04 0.97 1.43 1s8fB1 VAL 4042 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 1s8fB1 GLU 4043 H 0.21 0.66 0.34 -0.55 8.60 9.26 1s8fB1 GLU 4043 HA 0.04 0.17 0.82 -0.75 4.29 4.56 1s8fB1 GLU 4043 HB2 -0.08 0.03 0.04 -0.04 2.09 2.04 1s8fB1 GLU 4043 HB3 0.00 -0.06 -0.27 -0.04 1.99 1.62 1s8fB1 GLU 4043 HG2 0.08 0.08 -0.08 -0.04 2.34 2.38 1s8fB1 GLU 4043 HG3 0.02 0.04 -0.33 -0.04 2.34 2.03 1s8fB1 PHE 4044 H -0.35 0.26 0.22 -0.55 8.34 7.92 1s8fB1 PHE 4044 HA -0.26 0.25 0.85 -0.75 4.62 4.70 1s8fB1 PHE 4044 HB2 -1.21 0.16 0.06 -0.04 3.15 2.12 1s8fB1 PHE 4044 HB3 -1.25 0.01 -0.19 -0.04 3.06 1.58 1s8fB1 PHE 4044 HD2 -0.51 -0.00 -0.28 -0.04 7.28 6.45 1s8fB1 PHE 4044 HE2 -0.15 -0.01 -0.10 -0.04 7.38 7.07 1s8fB1 PHE 4044 HZ -0.11 -0.01 -0.07 -0.04 7.32 7.09 1s8fB1 LEU 4045 H -0.12 0.64 0.39 -0.55 8.37 8.73 1s8fB1 LEU 4045 HA -0.25 0.12 0.80 -0.75 4.35 4.26 1s8fB1 LEU 4045 HB2 -0.09 -0.03 0.00 -0.04 1.64 1.48 1s8fB1 LEU 4045 HB3 -0.12 0.11 0.01 -0.04 1.64 1.60 1s8fB1 LEU 4045 HG -0.16 -0.07 -0.39 -0.04 1.64 0.98 1s8fB1 LEU 4045 HD13 -0.09 -0.02 -0.19 -0.04 0.93 0.59 1s8fB1 LEU 4045 HD23 -0.19 0.02 0.07 -0.04 0.89 0.75 1s8fB1 ASN 4046 H -0.11 0.17 0.21 -0.55 8.53 8.25 1s8fB1 ASN 4046 HA -0.01 0.38 1.14 -0.75 4.76 5.51 1s8fB1 ASN 4046 HB2 -0.04 -0.04 0.10 -0.04 2.88 2.85 1s8fB1 ASN 4046 HB3 -0.02 0.01 -0.02 -0.04 2.79 2.73 1s8fB1 ASN 4046 HD21 0.09 -0.01 -0.12 -0.04 7.03 6.95 1s8fB1 ASN 4046 HD22 0.02 0.15 0.03 -0.04 7.74 7.91 1s8fB1 LYS 4047 H -0.01 0.73 0.34 -0.55 8.42 8.92 1s8fB1 LYS 4047 HA -0.09 0.12 0.63 -0.75 4.32 4.23 1s8fB1 LYS 4047 HB2 -0.18 0.02 -0.04 -0.04 1.87 1.62 1s8fB1 LYS 4047 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.68 1s8fB1 LYS 4047 HG2 -0.12 0.06 -0.22 -0.04 1.46 1.14 1s8fB1 LYS 4047 HG3 -0.18 0.01 0.15 -0.04 1.46 1.40 1s8fB1 LYS 4047 HD2 -0.70 0.00 -0.06 -0.04 1.69 0.89 1s8fB1 LYS 4047 HD3 -0.64 -0.09 -0.10 -0.04 1.68 0.80 1s8fB1 LYS 4047 HE2 -0.59 -0.03 0.02 -0.04 2.99 2.35 1s8fB1 LYS 4047 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.73 1s8fB1 ASP 4048 H -0.05 0.18 0.17 -0.55 8.40 8.15 1s8fB1 ASP 4048 HA 0.00 0.22 1.03 -0.75 4.63 5.12 1s8fB1 ASP 4048 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1s8fB1 ASP 4048 HB3 0.01 0.05 0.01 -0.04 2.70 2.72 1s8fB1 LEU 4049 H 0.03 0.80 0.44 -0.55 8.37 9.10 1s8fB1 LEU 4049 HA 0.03 0.11 0.87 -0.75 4.35 4.60 1s8fB1 LEU 4049 HB2 0.03 0.02 0.02 -0.04 1.64 1.67 1s8fB1 LEU 4049 HB3 0.04 0.00 -0.06 -0.04 1.64 1.58 1s8fB1 LEU 4049 HG 0.02 -0.01 -0.72 -0.04 1.64 0.89 1s8fB1 LEU 4049 HD13 0.12 0.00 -0.16 -0.04 0.93 0.86 1s8fB1 LEU 4049 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.87 1s8fB1 GLU 4050 H 0.04 0.22 0.18 -0.55 8.60 8.49 1s8fB1 GLU 4050 HA 0.01 0.32 0.77 -0.75 4.29 4.63 1s8fB1 GLU 4050 HB2 0.13 0.03 -0.02 -0.04 2.09 2.18 1s8fB1 GLU 4050 HB3 0.03 -0.03 0.07 -0.04 1.99 2.02 1s8fB1 GLU 4050 HG2 -0.12 -0.24 -0.22 -0.04 2.34 1.71 1s8fB1 GLU 4050 HG3 -0.25 0.12 -0.25 -0.04 2.34 1.92 1s8fB1 VAL 4051 H -0.07 0.86 0.11 -0.55 8.24 8.58 1s8fB1 VAL 4051 HA -0.01 0.15 0.94 -0.75 4.13 4.46 1s8fB1 VAL 4051 HB -0.06 0.06 0.04 -0.04 2.12 2.12 1s8fB1 VAL 4051 HG13 0.00 0.00 -0.14 -0.04 0.97 0.79 1s8fB1 VAL 4051 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 1s8fB1 ASP 4052 H -0.01 0.19 0.05 -0.55 8.40 8.07 1s8fB1 ASP 4052 HA -0.02 0.04 0.31 -0.75 4.63 4.21 1s8fB1 ASP 4052 HB2 0.01 0.16 -0.07 -0.04 2.71 2.76 1s8fB1 ASP 4052 HB3 -0.00 0.04 0.18 -0.04 2.70 2.88 1s8fB1 GLY 4053 H -0.10 0.07 -0.28 -0.55 8.43 7.57 1s8fB1 GLY 4053 HA2 -0.23 0.01 0.24 -0.51 4.01 3.51 1s8fB1 GLY 4053 HA3 -0.14 0.10 0.38 -0.51 4.01 3.84 1s8fB1 HIS 4054 H -0.09 0.46 -0.77 -0.55 8.41 7.46 1s8fB1 HIS 4054 HA -0.36 0.20 0.88 -0.75 4.63 4.59 1s8fB1 HIS 4054 HB2 -0.10 -0.03 -0.17 -0.04 3.26 2.92 1s8fB1 HIS 4054 HB3 -0.09 0.05 0.08 -0.04 3.20 3.20 1s8fB1 HIS 4054 HD2 -0.09 0.14 -0.35 -0.04 6.97 6.62 1s8fB1 HIS 4054 HE1 0.08 0.05 -0.12 -0.04 7.75 7.71 1s8fB1 PHE 4055 H -0.02 0.82 0.30 -0.55 8.34 8.89 1s8fB1 PHE 4055 HA 0.04 0.12 0.74 -0.75 4.62 4.76 1s8fB1 PHE 4055 HB2 0.03 -0.03 0.23 -0.04 3.15 3.34 1s8fB1 PHE 4055 HB3 0.01 -0.01 0.04 -0.04 3.06 3.05 1s8fB1 PHE 4055 HD2 0.00 0.07 -0.15 -0.04 7.28 7.16 1s8fB1 PHE 4055 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1s8fB1 PHE 4055 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23 1s8fB1 VAL 4056 H 0.04 0.56 0.29 -0.55 8.24 8.58 1s8fB1 VAL 4056 HA -0.24 0.22 0.92 -0.75 4.13 4.27 1s8fB1 VAL 4056 HB -0.05 -0.10 0.03 -0.04 2.12 1.97 1s8fB1 VAL 4056 HG13 -0.22 -0.01 -0.30 -0.04 0.97 0.40 1s8fB1 VAL 4056 HG23 -0.32 0.03 -0.24 -0.04 0.95 0.39 1s8fB1 THR 4057 H -0.12 0.83 0.41 -0.55 8.28 8.85 1s8fB1 THR 4057 HA -0.01 0.15 1.22 -0.75 4.39 5.01 1s8fB1 THR 4057 HB -0.02 -0.03 0.22 -0.04 4.32 4.46 1s8fB1 THR 4057 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.01 1s8fB1 MET 4058 H 0.03 0.95 0.34 -0.55 8.47 9.25 1s8fB1 MET 4058 HA 0.14 0.23 1.07 -0.75 4.52 5.21 1s8fB1 MET 4058 HB2 0.15 -0.03 -0.03 -0.04 2.15 2.21 1s8fB1 MET 4058 HB3 0.11 -0.05 0.13 -0.04 2.03 2.19 1s8fB1 MET 4058 HG2 0.17 -0.02 -0.45 -0.04 2.63 2.29 1s8fB1 MET 4058 HG3 0.22 0.07 -0.09 -0.04 2.56 2.71 1s8fB1 MET 4058 HE3 0.24 -0.00 -0.13 -0.04 2.10 2.17 1s8fB1 GLN 4059 H 0.16 0.77 0.35 -0.55 8.47 9.21 1s8fB1 GLN 4059 HA -0.01 0.21 1.06 -0.75 4.36 4.86 1s8fB1 GLN 4059 HB2 0.10 -0.04 0.03 -0.04 2.15 2.20 1s8fB1 GLN 4059 HB3 0.37 -0.00 0.14 -0.04 2.02 2.49 1s8fB1 GLN 4059 HG2 -0.84 -0.00 -0.11 -0.04 2.40 1.40 1s8fB1 GLN 4059 HG3 -0.19 0.05 -0.03 -0.04 2.39 2.18 1s8fB1 GLN 4059 HE21 0.07 -0.02 -0.07 -0.04 6.97 6.90 1s8fB1 GLN 4059 HE22 0.20 0.04 -0.07 -0.04 7.69 7.83 1s8fB1 ILE 4060 H -0.06 0.74 0.33 -0.55 8.25 8.71 1s8fB1 ILE 4060 HA 0.25 0.43 1.10 -0.75 4.18 5.20 1s8fB1 ILE 4060 HB 0.05 -0.10 0.09 -0.04 1.89 1.89 1s8fB1 ILE 4060 HG12 0.24 0.02 -0.17 -0.04 1.49 1.53 1s8fB1 ILE 4060 HG13 0.10 -0.00 -0.36 -0.04 1.21 0.91 1s8fB1 ILE 4060 HG23 0.27 -0.01 -0.14 -0.04 0.93 1.00 1s8fB1 ILE 4060 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 1s8fB1 TRP 4061 H 0.44 0.74 0.50 -0.55 7.97 9.11 1s8fB1 TRP 4061 HA 0.23 0.29 1.29 -0.75 4.62 5.67 1s8fB1 TRP 4061 HB2 0.07 -0.01 0.00 -0.04 3.23 3.25 1s8fB1 TRP 4061 HB3 0.30 -0.01 0.04 -0.04 3.23 3.52 1s8fB1 TRP 4061 HD1 0.01 0.16 -0.13 -0.04 7.22 7.22 1s8fB1 TRP 4061 HE1 -0.11 -0.01 -0.10 -0.04 10.20 9.94 1s8fB1 TRP 4061 HE3 0.20 -0.03 -0.14 -0.04 7.59 7.59 1s8fB1 TRP 4061 HZ2 -0.45 -0.02 -0.09 -0.04 7.44 6.84 1s8fB1 TRP 4061 HZ3 0.02 -0.07 -0.15 -0.04 7.13 6.89 1s8fB1 TRP 4061 HH2 -0.52 -0.04 -0.10 -0.04 7.19 6.50 1s8fB1 ASP 4062 H 0.36 0.55 0.38 -0.55 8.40 9.14 1s8fB1 ASP 4062 HA 0.47 0.21 0.44 -0.75 4.63 4.99 1s8fB1 ASP 4062 HB2 0.09 0.04 0.22 -0.04 2.71 3.01 1s8fB1 ASP 4062 HB3 0.18 0.02 -0.05 -0.04 2.70 2.81 1s8fB1 THR 4063 H -0.16 0.17 0.19 -0.55 8.28 7.93 1s8fB1 THR 4063 HA -0.29 0.13 0.74 -0.75 4.39 4.22 1s8fB1 THR 4063 HB -0.16 -0.06 0.12 -0.04 4.32 4.17 1s8fB1 THR 4063 HG23 -0.12 0.04 -0.07 -0.04 1.22 1.03 1s8fB1 ALA 4064 H -0.03 0.73 0.26 -0.55 8.40 8.81 1s8fB1 ALA 4064 HA 0.02 -0.01 0.72 -0.75 4.34 4.32 1s8fB1 ALA 4064 HB3 0.03 -0.03 -0.54 -0.04 1.41 0.82 1s8fB1 GLY 4065 H 0.05 -0.03 0.16 -0.55 8.43 8.06 1s8fB1 GLY 4065 HA2 0.07 -0.08 0.40 -0.51 4.01 3.89 1s8fB1 GLY 4065 HA3 0.07 0.11 0.62 -0.51 4.01 4.29 1s8fB1 GLN 4066 H 0.06 0.05 0.13 -0.55 8.47 8.16 1s8fB1 GLN 4066 HA 0.07 0.02 0.48 -0.75 4.36 4.18 1s8fB1 GLN 4066 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 1s8fB1 GLN 4066 HB3 0.04 0.05 -0.04 -0.04 2.02 2.03 1s8fB1 GLN 4066 HG2 0.06 0.01 0.07 -0.04 2.40 2.50 1s8fB1 GLN 4066 HG3 0.06 -0.05 0.07 -0.04 2.39 2.42 1s8fB1 GLN 4066 HE21 0.02 0.03 0.01 -0.04 6.97 7.00 1s8fB1 GLN 4066 HE22 0.04 -0.04 0.02 -0.04 7.69 7.67 1s8fB1 GLU 4067 H 0.08 0.12 0.09 -0.55 8.60 8.34 1s8fB1 GLU 4067 HA 0.07 0.27 1.08 -0.75 4.29 4.95 1s8fB1 GLU 4067 HB2 0.06 0.01 -0.04 -0.04 2.09 2.08 1s8fB1 GLU 4067 HB3 0.08 0.05 -0.02 -0.04 1.99 2.06 1s8fB1 GLU 4067 HG2 0.10 -0.07 0.19 -0.04 2.34 2.51 1s8fB1 GLU 4067 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 1s8fB1 ARG 4068 H 0.09 0.16 0.07 -0.55 8.46 8.22 1s8fB1 ARG 4068 HA -0.08 0.24 0.95 -0.75 4.34 4.70 1s8fB1 ARG 4068 HB2 -0.46 0.01 0.02 -0.04 1.90 1.42 1s8fB1 ARG 4068 HB3 -0.27 0.02 0.03 -0.04 1.80 1.55 1s8fB1 ARG 4068 HG2 -0.00 -0.14 -0.56 -0.04 1.67 0.93 1s8fB1 ARG 4068 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.56 1s8fB1 ARG 4068 HD2 -0.02 -0.00 -0.18 -0.04 3.22 2.97 1s8fB1 ARG 4068 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.07 1s8fB1 PHE 4069 H 0.25 0.09 0.09 -0.55 8.34 8.22 1s8fB1 PHE 4069 HA 0.01 0.14 0.72 -0.75 4.62 4.74 1s8fB1 PHE 4069 HB2 0.01 0.02 0.23 -0.04 3.15 3.37 1s8fB1 PHE 4069 HB3 0.01 -0.01 0.10 -0.04 3.06 3.12 1s8fB1 PHE 4069 HD2 0.01 -0.02 0.05 -0.04 7.28 7.28 1s8fB1 PHE 4069 HE2 0.02 0.03 -0.02 -0.04 7.38 7.36 1s8fB1 PHE 4069 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 1s8fB1 ARG 4070 H 0.04 0.36 0.22 -0.55 8.46 8.53 1s8fB1 ARG 4070 HA 0.04 0.07 0.25 -0.75 4.34 3.95 1s8fB1 ARG 4070 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 1s8fB1 ARG 4070 HB3 0.03 0.01 0.07 -0.04 1.80 1.88 1s8fB1 ARG 4070 HG2 0.02 -0.05 0.05 -0.04 1.67 1.66 1s8fB1 ARG 4070 HG3 0.02 0.02 0.06 -0.04 1.67 1.73 1s8fB1 ARG 4070 HD2 0.04 0.02 0.01 -0.04 3.22 3.24 1s8fB1 ARG 4070 HD3 0.04 -0.00 -0.06 -0.04 3.22 3.16 1s8fB1 SER 4071 H 0.12 0.05 -0.39 -0.55 8.46 7.69 1s8fB1 SER 4071 HA 0.05 0.12 0.45 -0.75 4.49 4.35 1s8fB1 SER 4071 HB2 0.05 0.06 0.06 -0.04 3.95 4.09 1s8fB1 SER 4071 HB3 0.07 0.01 0.07 -0.04 3.93 4.03 1s8fB1 LEU 4072 H 0.09 0.51 -0.32 -0.55 8.37 8.10 1s8fB1 LEU 4072 HA 0.04 0.17 0.65 -0.75 4.35 4.46 1s8fB1 LEU 4072 HB2 0.06 0.11 0.05 -0.04 1.64 1.81 1s8fB1 LEU 4072 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.63 1s8fB1 LEU 4072 HG 0.05 -0.09 -0.04 -0.04 1.64 1.51 1s8fB1 LEU 4072 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1s8fB1 LEU 4072 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 1s8fB1 ARG 4073 H 0.03 0.28 -0.28 -0.55 8.46 7.94 1s8fB1 ARG 4073 HA 0.07 0.02 0.26 -0.75 4.34 3.93 1s8fB1 ARG 4073 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.88 1s8fB1 ARG 4073 HB3 -0.11 0.09 0.13 -0.04 1.80 1.87 1s8fB1 ARG 4073 HG2 -0.51 0.05 -0.15 -0.04 1.67 1.01 1s8fB1 ARG 4073 HG3 0.27 -0.03 -0.00 -0.04 1.67 1.87 1s8fB1 ARG 4073 HD2 -0.15 0.00 -0.03 -0.04 3.22 2.99 1s8fB1 ARG 4073 HD3 0.05 -0.05 -0.03 -0.04 3.22 3.15 1s8fB1 THR 4074 H 0.01 0.15 -0.17 -0.55 8.28 7.72 1s8fB1 THR 4074 HA 0.07 0.11 0.35 -0.75 4.39 4.16 1s8fB1 THR 4074 HB 0.02 0.02 0.10 -0.04 4.32 4.41 1s8fB1 THR 4074 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 1s8fB1 PRO 4075 HA -0.09 0.08 0.46 -0.51 4.44 4.38 1s8fB1 PRO 4075 HB2 -0.08 0.02 -0.08 -0.04 2.28 2.10 1s8fB1 PRO 4075 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.98 1s8fB1 PRO 4075 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1s8fB1 PRO 4075 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1s8fB1 PRO 4075 HD2 0.03 -0.12 -0.60 -0.04 3.68 2.94 1s8fB1 PRO 4075 HD3 0.01 0.08 0.06 -0.04 3.65 3.76 1s8fB1 PHE 4076 H 0.06 0.53 -0.34 -0.55 8.34 8.04 1s8fB1 PHE 4076 HA -0.35 -0.03 0.38 -0.75 4.62 3.87 1s8fB1 PHE 4076 HB2 -0.13 -0.07 0.01 -0.04 3.15 2.93 1s8fB1 PHE 4076 HB3 -0.25 0.12 0.15 -0.04 3.06 3.04 1s8fB1 PHE 4076 HD2 -0.59 0.01 -0.10 -0.04 7.28 6.56 1s8fB1 PHE 4076 HE2 -0.12 -0.06 -0.24 -0.04 7.38 6.91 1s8fB1 PHE 4076 HZ -0.04 0.09 -0.04 -0.04 7.32 7.29 1s8fB1 TYR 4077 H -0.00 0.47 -0.10 -0.55 8.29 8.10 1s8fB1 TYR 4077 HA -0.42 -0.00 0.34 -0.75 4.56 3.72 1s8fB1 TYR 4077 HB2 -0.07 0.14 -0.06 -0.04 3.06 3.02 1s8fB1 TYR 4077 HB3 -0.23 -0.04 -0.36 -0.04 2.98 2.32 1s8fB1 TYR 4077 HD2 0.01 0.10 -0.07 -0.04 7.15 7.16 1s8fB1 TYR 4077 HE2 0.38 -0.07 -0.09 -0.04 6.85 7.03 1s8fB1 ARG 4078 H -0.12 0.27 -0.33 -0.55 8.46 7.72 1s8fB1 ARG 4078 HA -0.10 -0.01 0.34 -0.75 4.34 3.81 1s8fB1 ARG 4078 HB2 -0.08 0.07 0.11 -0.04 1.90 1.96 1s8fB1 ARG 4078 HB3 -0.15 0.05 0.10 -0.04 1.80 1.76 1s8fB1 ARG 4078 HG2 -0.09 0.04 -0.23 -0.04 1.67 1.35 1s8fB1 ARG 4078 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.56 1s8fB1 ARG 4078 HD2 -0.06 -0.04 -0.04 -0.04 3.22 3.04 1s8fB1 ARG 4078 HD3 -0.08 -0.00 -0.05 -0.04 3.22 3.04 1s8fB1 GLY 4079 H -0.09 0.13 0.22 -0.55 8.43 8.15 1s8fB1 GLY 4079 HA2 -0.03 0.03 0.35 -0.51 4.01 3.84 1s8fB1 GLY 4079 HA3 -0.06 -0.04 0.39 -0.51 4.01 3.79 1s8fB1 SER 4080 H -0.08 0.39 -0.17 -0.55 8.46 8.04 1s8fB1 SER 4080 HA 0.02 0.01 0.59 -0.75 4.49 4.35 1s8fB1 SER 4080 HB2 0.22 -0.04 0.04 -0.04 3.95 4.13 1s8fB1 SER 4080 HB3 0.26 -0.04 0.03 -0.04 3.93 4.14 1s8fB1 ASP 4081 H 0.09 0.70 0.50 -0.55 8.40 9.14 1s8fB1 ASP 4081 HA 0.05 0.17 0.88 -0.75 4.63 4.99 1s8fB1 ASP 4081 HB2 -0.04 -0.04 0.13 -0.04 2.71 2.72 1s8fB1 ASP 4081 HB3 -0.26 0.00 0.14 -0.04 2.70 2.55 1s8fB1 CYS 4082 H 0.09 0.25 0.30 -0.55 8.50 8.59 1s8fB1 CYS 4082 HA -0.26 0.35 0.73 -0.75 4.58 4.65 1s8fB1 CYS 4082 HB2 -0.19 0.09 -0.18 -0.04 2.97 2.65 1s8fB1 CYS 4082 HB3 -0.05 -0.18 -0.02 -0.04 2.97 2.68 1s8fB1 CYS 4083 H -0.22 0.71 0.28 -0.55 8.50 8.73 1s8fB1 CYS 4083 HA -0.21 0.21 0.98 -0.75 4.58 4.81 1s8fB1 CYS 4083 HB2 -1.64 0.06 -0.14 -0.04 2.97 1.21 1s8fB1 CYS 4083 HB3 -0.69 0.03 0.10 -0.04 2.97 2.37 1s8fB1 LEU 4084 H -0.09 0.73 0.29 -0.55 8.37 8.75 1s8fB1 LEU 4084 HA -0.07 0.23 0.78 -0.75 4.35 4.54 1s8fB1 LEU 4084 HB2 -0.10 -0.04 0.27 -0.04 1.64 1.73 1s8fB1 LEU 4084 HB3 -0.17 -0.07 -0.03 -0.04 1.64 1.33 1s8fB1 LEU 4084 HG -0.27 0.02 -0.15 -0.04 1.64 1.20 1s8fB1 LEU 4084 HD13 -0.80 -0.02 -0.20 -0.04 0.93 -0.13 1s8fB1 LEU 4084 HD23 -0.20 -0.01 -0.26 -0.04 0.89 0.38 1s8fB1 LEU 4085 H 0.07 0.61 0.28 -0.55 8.37 8.78 1s8fB1 LEU 4085 HA 0.01 0.05 0.64 -0.75 4.35 4.30 1s8fB1 LEU 4085 HB2 0.18 0.05 0.14 -0.04 1.64 1.97 1s8fB1 LEU 4085 HB3 0.13 -0.06 0.01 -0.04 1.64 1.67 1s8fB1 LEU 4085 HG 0.20 0.07 -0.11 -0.04 1.64 1.77 1s8fB1 LEU 4085 HD13 0.16 0.01 -0.06 -0.04 0.93 1.00 1s8fB1 LEU 4085 HD23 0.22 -0.01 -0.17 -0.04 0.89 0.89 1s8fB1 THR 4086 H -0.05 0.72 0.48 -0.55 8.28 8.88 1s8fB1 THR 4086 HA 0.09 0.18 0.98 -0.75 4.39 4.89 1s8fB1 THR 4086 HB -0.05 -0.04 0.03 -0.04 4.32 4.21 1s8fB1 THR 4086 HG23 -0.01 -0.04 -0.20 -0.04 1.22 0.92 1s8fB1 PHE 4087 H 0.03 0.87 0.48 -0.55 8.34 9.16 1s8fB1 PHE 4087 HA 0.06 0.11 0.68 -0.75 4.62 4.71 1s8fB1 PHE 4087 HB2 0.12 -0.17 -0.16 -0.04 3.15 2.89 1s8fB1 PHE 4087 HB3 0.07 0.16 -0.23 -0.04 3.06 3.01 1s8fB1 PHE 4087 HD2 0.12 0.12 -0.27 -0.04 7.28 7.22 1s8fB1 PHE 4087 HE2 0.07 0.01 -0.23 -0.04 7.38 7.19 1s8fB1 PHE 4087 HZ 0.01 -0.02 -0.12 -0.04 7.32 7.15 1s8fB1 SER 4088 H 0.26 0.16 0.14 -0.55 8.46 8.48 1s8fB1 SER 4088 HA -0.12 0.24 1.02 -0.75 4.49 4.88 1s8fB1 SER 4088 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 1s8fB1 SER 4088 HB3 0.09 -0.06 0.08 -0.04 3.93 4.00 1s8fB1 VAL 4089 H -0.18 0.65 0.09 -0.55 8.24 8.24 1s8fB1 VAL 4089 HA 0.16 0.03 0.36 -0.75 4.13 3.93 1s8fB1 VAL 4089 HB 0.02 0.00 0.09 -0.04 2.12 2.19 1s8fB1 VAL 4089 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 1s8fB1 VAL 4089 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.75 1s8fB1 ASP 4090 H 0.02 0.14 -0.37 -0.55 8.40 7.65 1s8fB1 ASP 4090 HA 0.03 0.03 0.75 -0.75 4.63 4.69 1s8fB1 ASP 4090 HB2 0.02 0.25 0.11 -0.04 2.71 3.05 1s8fB1 ASP 4090 HB3 0.01 0.00 0.00 -0.04 2.70 2.68 1s8fB1 ASP 4091 H 0.12 0.54 -0.54 -0.55 8.40 7.97 1s8fB1 ASP 4091 HA 0.08 0.14 0.80 -0.75 4.63 4.90 1s8fB1 ASP 4091 HB2 0.09 0.11 -0.20 -0.04 2.71 2.66 1s8fB1 ASP 4091 HB3 0.14 -0.04 0.18 -0.04 2.70 2.95 1s8fB1 SER 4092 H 0.07 0.25 0.12 -0.55 8.46 8.36 1s8fB1 SER 4092 HA 0.14 0.11 0.41 -0.75 4.49 4.39 1s8fB1 SER 4092 HB2 0.08 0.06 0.10 -0.04 3.95 4.14 1s8fB1 SER 4092 HB3 0.05 0.10 0.08 -0.04 3.93 4.13 1s8fB1 GLN 4093 H 0.07 0.12 -0.02 -0.55 8.47 8.10 1s8fB1 GLN 4093 HA 0.03 0.15 0.66 -0.75 4.36 4.45 1s8fB1 GLN 4093 HB2 0.04 0.07 0.11 -0.04 2.15 2.32 1s8fB1 GLN 4093 HB3 0.07 -0.04 0.08 -0.04 2.02 2.08 1s8fB1 GLN 4093 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1s8fB1 GLN 4093 HG3 0.06 -0.02 -0.31 -0.04 2.39 2.08 1s8fB1 GLN 4093 HE21 -0.03 0.07 -0.02 -0.04 6.97 6.95 1s8fB1 GLN 4093 HE22 -0.01 -0.15 0.18 -0.04 7.69 7.67 1s8fB1 SER 4094 H 0.13 0.09 -0.30 -0.55 8.46 7.83 1s8fB1 SER 4094 HA 0.19 0.03 0.39 -0.75 4.49 4.34 1s8fB1 SER 4094 HB2 0.23 0.37 0.22 -0.04 3.95 4.73 1s8fB1 SER 4094 HB3 0.29 0.00 0.15 -0.04 3.93 4.32 1s8fB1 PHE 4095 H 0.19 0.22 -0.32 -0.55 8.34 7.88 1s8fB1 PHE 4095 HA -0.63 0.06 0.40 -0.75 4.62 3.70 1s8fB1 PHE 4095 HB2 -0.45 -0.01 0.01 -0.04 3.15 2.67 1s8fB1 PHE 4095 HB3 -0.20 0.07 0.14 -0.04 3.06 3.02 1s8fB1 PHE 4095 HD2 -1.26 0.02 -0.06 -0.04 7.28 5.93 1s8fB1 PHE 4095 HE2 -0.34 0.02 -0.07 -0.04 7.38 6.96 1s8fB1 PHE 4095 HZ -0.11 0.15 -0.24 -0.04 7.32 7.08 1s8fB1 GLN 4096 H -0.06 0.50 -0.06 -0.55 8.47 8.30 1s8fB1 GLN 4096 HA -0.43 0.04 0.41 -0.75 4.36 3.63 1s8fB1 GLN 4096 HB2 -0.06 0.05 0.18 -0.04 2.15 2.28 1s8fB1 GLN 4096 HB3 -0.09 -0.03 0.08 -0.04 2.02 1.94 1s8fB1 GLN 4096 HG2 -0.02 -0.04 0.07 -0.04 2.40 2.37 1s8fB1 GLN 4096 HG3 0.04 0.32 0.21 -0.04 2.39 2.92 1s8fB1 GLN 4096 HE21 0.03 -0.03 -0.11 -0.04 6.97 6.82 1s8fB1 GLN 4096 HE22 0.06 -0.01 -0.30 -0.04 7.69 7.39 1s8fB1 ASN 4097 H -0.09 0.50 -0.38 -0.55 8.53 8.01 1s8fB1 ASN 4097 HA -0.13 0.04 0.50 -0.75 4.76 4.41 1s8fB1 ASN 4097 HB2 0.10 0.17 0.12 -0.04 2.88 3.22 1s8fB1 ASN 4097 HB3 -0.03 -0.10 0.06 -0.04 2.79 2.68 1s8fB1 ASN 4097 HD21 0.00 -0.02 -0.05 -0.04 7.03 6.92 1s8fB1 ASN 4097 HD22 0.10 -0.08 -0.11 -0.04 7.74 7.61 1s8fB1 LEU 4098 H -0.37 0.51 -0.44 -0.55 8.37 7.52 1s8fB1 LEU 4098 HA 0.07 -0.01 0.32 -0.75 4.35 3.99 1s8fB1 LEU 4098 HB2 -1.38 0.08 0.09 -0.04 1.64 0.38 1s8fB1 LEU 4098 HB3 -1.07 0.01 -0.10 -0.04 1.64 0.45 1s8fB1 LEU 4098 HG -0.61 0.09 0.12 -0.04 1.64 1.20 1s8fB1 LEU 4098 HD13 -1.17 -0.01 -0.07 -0.04 0.93 -0.36 1s8fB1 LEU 4098 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 1s8fB1 SER 4099 H -0.16 0.27 -0.16 -0.55 8.46 7.87 1s8fB1 SER 4099 HA 0.36 0.10 0.37 -0.75 4.49 4.57 1s8fB1 SER 4099 HB2 0.14 0.03 0.05 -0.04 3.95 4.13 1s8fB1 SER 4099 HB3 0.19 0.03 0.10 -0.04 3.93 4.21 1s8fB1 ASN 4100 H -0.06 0.21 -0.45 -0.55 8.53 7.69 1s8fB1 ASN 4100 HA -0.05 0.06 0.40 -0.75 4.76 4.42 1s8fB1 ASN 4100 HB2 -0.31 0.18 0.22 -0.04 2.88 2.93 1s8fB1 ASN 4100 HB3 -0.33 -0.04 0.01 -0.04 2.79 2.40 1s8fB1 ASN 4100 HD21 -0.12 -0.00 -0.00 -0.04 7.03 6.87 1s8fB1 ASN 4100 HD22 -0.21 -0.03 0.04 -0.04 7.74 7.49 1s8fB1 TRP 4101 H 0.04 0.56 0.03 -0.55 7.97 8.05 1s8fB1 TRP 4101 HA 0.16 -0.02 0.35 -0.75 4.62 4.35 1s8fB1 TRP 4101 HB2 0.07 0.13 0.09 -0.04 3.23 3.48 1s8fB1 TRP 4101 HB3 0.16 -0.02 -0.08 -0.04 3.23 3.25 1s8fB1 TRP 4101 HD1 0.01 0.07 -0.23 -0.04 7.22 7.04 1s8fB1 TRP 4101 HE1 0.05 -0.11 -0.05 -0.04 10.20 10.05 1s8fB1 TRP 4101 HE3 0.26 0.04 0.01 -0.04 7.59 7.86 1s8fB1 TRP 4101 HZ2 0.07 -0.09 -0.22 -0.04 7.44 7.15 1s8fB1 TRP 4101 HZ3 0.20 0.04 -0.02 -0.04 7.13 7.32 1s8fB1 TRP 4101 HH2 0.08 0.00 -0.03 -0.04 7.19 7.20 1s8fB1 LYS 4102 H 0.28 0.60 -0.24 -0.55 8.42 8.51 1s8fB1 LYS 4102 HA 0.31 0.02 0.35 -0.75 4.32 4.26 1s8fB1 LYS 4102 HB2 0.20 -0.00 0.05 -0.04 1.87 2.08 1s8fB1 LYS 4102 HB3 0.20 0.06 0.12 -0.04 1.79 2.12 1s8fB1 LYS 4102 HG2 0.01 -0.03 -0.23 -0.04 1.46 1.17 1s8fB1 LYS 4102 HG3 -0.46 0.01 -0.01 -0.04 1.46 0.96 1s8fB1 LYS 4102 HD2 0.03 0.04 -0.02 -0.04 1.69 1.70 1s8fB1 LYS 4102 HD3 0.09 -0.06 -0.02 -0.04 1.68 1.65 1s8fB1 LYS 4102 HE2 -0.04 -0.07 -0.05 -0.04 2.99 2.79 1s8fB1 LYS 4102 HE3 -0.14 -0.04 -0.05 -0.04 2.99 2.72 1s8fB1 LYS 4103 H 0.14 0.49 -0.17 -0.55 8.42 8.32 1s8fB1 LYS 4103 HA 0.09 0.04 0.48 -0.75 4.32 4.17 1s8fB1 LYS 4103 HB2 0.04 0.14 0.24 -0.04 1.87 2.25 1s8fB1 LYS 4103 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 1s8fB1 LYS 4103 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 1s8fB1 LYS 4103 HG3 0.04 0.12 0.08 -0.04 1.46 1.66 1s8fB1 LYS 4103 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.60 1s8fB1 LYS 4103 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1s8fB1 LYS 4103 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1s8fB1 LYS 4103 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1s8fB1 GLU 4104 H 0.16 0.56 -0.10 -0.55 8.60 8.68 1s8fB1 GLU 4104 HA 0.09 0.01 0.46 -0.75 4.29 4.09 1s8fB1 GLU 4104 HB2 0.14 0.00 0.09 -0.04 2.09 2.28 1s8fB1 GLU 4104 HB3 0.38 0.07 0.09 -0.04 1.99 2.49 1s8fB1 GLU 4104 HG2 0.32 0.01 -0.15 -0.04 2.34 2.48 1s8fB1 GLU 4104 HG3 0.46 -0.03 0.06 -0.04 2.34 2.79 1s8fB1 PHE 4105 H 0.39 0.63 -0.15 -0.55 8.34 8.65 1s8fB1 PHE 4105 HA -0.31 -0.02 0.37 -0.75 4.62 3.91 1s8fB1 PHE 4105 HB2 0.34 -0.05 0.04 -0.04 3.15 3.44 1s8fB1 PHE 4105 HB3 0.27 0.12 0.09 -0.04 3.06 3.51 1s8fB1 PHE 4105 HD2 0.25 -0.02 -0.18 -0.04 7.28 7.30 1s8fB1 PHE 4105 HE2 -0.74 0.04 -0.15 -0.04 7.38 6.48 1s8fB1 PHE 4105 HZ -0.09 0.07 -0.29 -0.04 7.32 6.98 1s8fB1 ILE 4106 H 0.22 0.57 -0.20 -0.55 8.25 8.29 1s8fB1 ILE 4106 HA -0.09 0.01 0.34 -0.75 4.18 3.68 1s8fB1 ILE 4106 HB 0.10 0.08 0.21 -0.04 1.89 2.24 1s8fB1 ILE 4106 HG12 0.24 -0.05 0.03 -0.04 1.49 1.67 1s8fB1 ILE 4106 HG13 0.47 0.01 0.02 -0.04 1.21 1.68 1s8fB1 ILE 4106 HG23 0.04 0.01 -0.05 -0.04 0.93 0.88 1s8fB1 ILE 4106 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 1s8fB1 TYR 4107 H 0.01 0.49 -0.18 -0.55 8.29 8.07 1s8fB1 TYR 4107 HA -0.21 0.04 0.46 -0.75 4.56 4.10 1s8fB1 TYR 4107 HB2 -0.25 0.00 0.13 -0.04 3.06 2.90 1s8fB1 TYR 4107 HB3 -0.51 0.02 0.20 -0.04 2.98 2.66 1s8fB1 TYR 4107 HD2 -0.95 0.00 0.01 -0.04 7.15 6.17 1s8fB1 TYR 4107 HE2 -0.25 -0.03 -0.02 -0.04 6.85 6.51 1s8fB1 TYR 4108 H -0.31 0.65 0.03 -0.55 8.29 8.12 1s8fB1 TYR 4108 HA -0.52 0.02 0.22 -0.75 4.56 3.53 1s8fB1 TYR 4108 HB2 -0.97 0.14 0.07 -0.04 3.06 2.26 1s8fB1 TYR 4108 HB3 -0.27 -0.01 -0.04 -0.04 2.98 2.61 1s8fB1 TYR 4108 HD2 -0.13 0.05 0.01 -0.04 7.15 7.03 1s8fB1 TYR 4108 HE2 0.12 -0.03 -0.01 -0.04 6.85 6.88 1s8fB1 ALA 4109 H -0.54 0.61 -0.24 -0.55 8.40 7.68 1s8fB1 ALA 4109 HA -0.26 0.11 0.58 -0.75 4.34 4.01 1s8fB1 ALA 4109 HB3 -0.92 -0.00 0.03 -0.04 1.41 0.48 1s8fB1 ASP 4110 H -0.36 0.28 -0.56 -0.55 8.40 7.22 1s8fB1 ASP 4110 HA -0.22 0.10 0.35 -0.75 4.63 4.11 1s8fB1 ASP 4110 HB2 -0.19 -0.03 -0.21 -0.04 2.71 2.24 1s8fB1 ASP 4110 HB3 -0.14 0.06 0.21 -0.04 2.70 2.79 1s8fB1 VAL 4111 H -0.20 0.72 0.12 -0.55 8.24 8.32 1s8fB1 VAL 4111 HA -0.14 0.17 0.68 -0.75 4.13 4.09 1s8fB1 VAL 4111 HB -0.10 -0.06 0.15 -0.04 2.12 2.06 1s8fB1 VAL 4111 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.62 1s8fB1 VAL 4111 HG23 -0.62 0.03 -0.21 -0.04 0.95 0.11 1s8fB1 LYS 4112 H -0.01 0.26 0.16 -0.55 8.42 8.27 1s8fB1 LYS 4112 HA 0.00 0.10 0.50 -0.75 4.32 4.17 1s8fB1 GLU 4113 H 0.08 0.09 -0.31 -0.55 8.60 7.91 1s8fB1 GLU 4113 HA 0.08 0.23 0.88 -0.75 4.29 4.72 1s8fB1 PRO 4114 HA 0.41 0.08 0.25 -0.51 4.44 4.67 1s8fB1 PRO 4114 HB2 0.21 0.08 -0.09 -0.04 2.28 2.44 1s8fB1 PRO 4114 HB3 0.26 0.03 0.05 -0.04 2.02 2.33 1s8fB1 PRO 4114 HG2 0.09 -0.02 0.03 -0.04 2.03 2.09 1s8fB1 PRO 4114 HG3 0.09 0.06 0.01 -0.04 2.03 2.15 1s8fB1 PRO 4114 HD2 0.08 0.20 -0.07 -0.04 3.68 3.84 1s8fB1 PRO 4114 HD3 0.08 0.34 -0.17 -0.04 3.65 3.85 1s8fB1 GLU 4115 H 0.15 0.05 -0.37 -0.55 8.60 7.88 1s8fB1 GLU 4115 HA 0.15 0.07 0.33 -0.75 4.29 4.08 1s8fB1 SER 4116 H 0.16 0.23 -0.19 -0.55 8.46 8.12 1s8fB1 SER 4116 HA 0.13 0.20 0.78 -0.75 4.49 4.84 1s8fB1 SER 4116 HB2 0.05 0.02 0.14 -0.04 3.95 4.12 1s8fB1 SER 4116 HB3 0.07 -0.12 0.03 -0.04 3.93 3.87 1s8fB1 PHE 4117 H 0.38 0.30 -0.36 -0.55 8.34 8.11 1s8fB1 PHE 4117 HA -0.01 0.12 0.42 -0.75 4.62 4.39 1s8fB1 PHE 4117 HB2 0.11 -0.13 -0.06 -0.04 3.15 3.02 1s8fB1 PHE 4117 HB3 0.02 -0.00 -0.01 -0.04 3.06 3.02 1s8fB1 PHE 4117 HD2 -0.71 -0.09 -0.32 -0.04 7.28 6.13 1s8fB1 PHE 4117 HE2 -0.20 -0.08 -0.19 -0.04 7.38 6.87 1s8fB1 PHE 4117 HZ 0.07 0.05 -0.53 -0.04 7.32 6.87 1s8fB1 PRO 4118 HA -0.17 0.11 0.49 -0.51 4.44 4.36 1s8fB1 PRO 4118 HB2 -0.52 -0.12 0.35 -0.04 2.28 1.95 1s8fB1 PRO 4118 HB3 -0.29 -0.04 0.03 -0.04 2.02 1.68 1s8fB1 PRO 4118 HG2 -0.55 0.11 0.13 -0.04 2.03 1.68 1s8fB1 PRO 4118 HG3 -0.35 0.20 -0.06 -0.04 2.03 1.78 1s8fB1 PRO 4118 HD2 -2.39 0.08 0.16 -0.04 3.68 1.49 1s8fB1 PRO 4118 HD3 -0.76 0.13 0.26 -0.04 3.65 3.24 1s8fB1 PHE 4119 H 0.03 0.49 0.36 -0.55 8.34 8.66 1s8fB1 PHE 4119 HA -0.16 0.22 1.08 -0.75 4.62 5.00 1s8fB1 PHE 4119 HB2 -1.44 0.07 0.12 -0.04 3.15 1.87 1s8fB1 PHE 4119 HB3 -0.64 -0.10 -0.02 -0.04 3.06 2.26 1s8fB1 PHE 4119 HD2 -0.15 0.14 0.00 -0.04 7.28 7.23 1s8fB1 PHE 4119 HE2 0.04 -0.05 -0.02 -0.04 7.38 7.32 1s8fB1 PHE 4119 HZ 0.16 -0.05 -0.07 -0.04 7.32 7.32 1s8fB1 VAL 4120 H 0.01 0.53 0.33 -0.55 8.24 8.56 1s8fB1 VAL 4120 HA 0.19 0.30 0.84 -0.75 4.13 4.70 1s8fB1 VAL 4120 HB -0.07 -0.11 -0.03 -0.04 2.12 1.87 1s8fB1 VAL 4120 HG13 0.15 0.00 -0.16 -0.04 0.97 0.92 1s8fB1 VAL 4120 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 1s8fB1 ILE 4121 H 0.35 0.78 0.27 -0.55 8.25 9.10 1s8fB1 ILE 4121 HA 0.25 0.37 1.15 -0.75 4.18 5.21 1s8fB1 ILE 4121 HB 0.54 -0.10 0.08 -0.04 1.89 2.38 1s8fB1 ILE 4121 HG12 0.46 0.09 -0.24 -0.04 1.49 1.75 1s8fB1 ILE 4121 HG13 0.60 -0.04 -0.15 -0.04 1.21 1.58 1s8fB1 ILE 4121 HG23 0.43 -0.03 -0.15 -0.04 0.93 1.15 1s8fB1 ILE 4121 HD13 0.48 0.01 -0.19 -0.04 0.88 1.15 1s8fB1 LEU 4122 H 0.19 0.72 0.31 -0.55 8.37 9.03 1s8fB1 LEU 4122 HA 0.13 0.33 1.20 -0.75 4.35 5.26 1s8fB1 LEU 4122 HB2 -0.02 -0.12 0.03 -0.04 1.64 1.49 1s8fB1 LEU 4122 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.45 1s8fB1 LEU 4122 HG -0.06 0.07 -0.22 -0.04 1.64 1.39 1s8fB1 LEU 4122 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1s8fB1 LEU 4122 HD23 -0.08 -0.03 -0.53 -0.04 0.89 0.21 1s8fB1 GLY 4123 H 0.00 0.65 0.23 -0.55 8.43 8.77 1s8fB1 GLY 4123 HA2 -1.36 0.12 0.83 -0.51 4.01 3.09 1s8fB1 GLY 4123 HA3 -0.50 -0.03 0.35 -0.51 4.01 3.32 1s8fB1 ASN 4124 H -0.32 0.90 0.33 -0.55 8.53 8.90 1s8fB1 ASN 4124 HA -0.10 0.11 0.62 -0.75 4.76 4.63 1s8fB1 ASN 4124 HB2 -0.07 0.05 0.03 -0.04 2.88 2.85 1s8fB1 ASN 4124 HB3 -0.06 0.21 0.15 -0.04 2.79 3.04 1s8fB1 ASN 4124 HD21 0.04 -0.18 0.08 -0.04 7.03 6.93 1s8fB1 ASN 4124 HD22 0.02 0.42 0.15 -0.04 7.74 8.29 1s8fB1 LYS 4125 H -0.06 0.07 0.30 -0.55 8.42 8.18 1s8fB1 LYS 4125 HA -0.05 -0.07 0.39 -0.75 4.32 3.83 1s8fB1 LYS 4125 HB2 -0.03 0.05 0.16 -0.04 1.87 2.01 1s8fB1 LYS 4125 HB3 -0.02 0.03 0.15 -0.04 1.79 1.91 1s8fB1 LYS 4125 HG2 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1s8fB1 LYS 4125 HG3 -0.01 0.06 -0.24 -0.04 1.46 1.22 1s8fB1 LYS 4125 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.60 1s8fB1 LYS 4125 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1s8fB1 LYS 4125 HE2 0.06 -0.07 -0.09 -0.04 2.99 2.85 1s8fB1 LYS 4125 HE3 0.04 0.06 -0.18 -0.04 2.99 2.87 1s8fB1 ILE 4126 H -0.06 0.47 0.14 -0.55 8.25 8.25 1s8fB1 ILE 4126 HA -0.04 0.11 0.38 -0.75 4.18 3.87 1s8fB1 ILE 4126 HB -0.06 0.10 -0.07 -0.04 1.89 1.83 1s8fB1 ILE 4126 HG12 -0.03 0.02 -0.02 -0.04 1.49 1.42 1s8fB1 ILE 4126 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.11 1s8fB1 ILE 4126 HG23 -0.05 0.00 -0.32 -0.04 0.93 0.53 1s8fB1 ILE 4126 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.70 1s8fB1 ASP 4127 H -0.06 -0.07 -0.17 -0.55 8.40 7.56 1s8fB1 ASP 4127 HA -0.04 0.14 0.32 -0.75 4.63 4.30 1s8fB1 ASP 4127 HB2 -0.06 0.10 0.11 -0.04 2.71 2.81 1s8fB1 ASP 4127 HB3 -0.07 -0.11 0.06 -0.04 2.70 2.54 1s8fB1 ILE 4128 H -0.03 0.32 -0.96 -0.55 8.25 7.03 1s8fB1 ILE 4128 HA -0.02 0.13 0.80 -0.75 4.18 4.34 1s8fB1 ILE 4128 HB -0.02 -0.00 -0.04 -0.04 1.89 1.79 1s8fB1 ILE 4128 HG12 0.00 0.04 -0.08 -0.04 1.49 1.41 1s8fB1 ILE 4128 HG13 -0.01 0.02 -0.04 -0.04 1.21 1.14 1s8fB1 ILE 4128 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.64 1s8fB1 ILE 4128 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.78 1s8fB1 SER 4129 H -0.01 0.20 0.05 -0.55 8.46 8.15 1s8fB1 SER 4129 HA -0.00 0.12 0.73 -0.75 4.49 4.58 1s8fB1 SER 4129 HB2 -0.00 0.01 0.14 -0.04 3.95 4.05 1s8fB1 SER 4129 HB3 -0.00 0.02 0.24 -0.04 3.93 4.15 1s8fB1 GLU 4130 H 0.00 0.24 -0.11 -0.55 8.60 8.18 1s8fB1 GLU 4130 HA 0.01 0.06 0.33 -0.75 4.29 3.94 1s8fB1 ARG 4131 H 0.01 0.09 0.13 -0.55 8.46 8.14 1s8fB1 ARG 4131 HA 0.01 0.06 0.40 -0.75 4.34 4.07 1s8fB1 ARG 4131 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 1s8fB1 ARG 4131 HB3 0.01 0.00 0.02 -0.04 1.80 1.78 1s8fB1 ARG 4131 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 1s8fB1 ARG 4131 HG3 0.00 0.05 0.09 -0.04 1.67 1.77 1s8fB1 ARG 4131 HD2 0.00 0.04 0.07 -0.04 3.22 3.30 1s8fB1 ARG 4131 HD3 0.01 -0.04 0.06 -0.04 3.22 3.20 1s8fB1 GLN 4132 H 0.03 0.54 0.40 -0.55 8.47 8.89 1s8fB1 GLN 4132 HA 0.01 0.17 0.68 -0.75 4.36 4.47 1s8fB1 GLN 4132 HB2 0.04 0.03 -0.22 -0.04 2.15 1.96 1s8fB1 GLN 4132 HB3 0.04 -0.13 -0.08 -0.04 2.02 1.81 1s8fB1 GLN 4132 HG2 0.03 -0.04 0.09 -0.04 2.40 2.44 1s8fB1 GLN 4132 HG3 0.02 0.14 0.02 -0.04 2.39 2.53 1s8fB1 GLN 4132 HE21 0.04 -0.01 0.08 -0.04 6.97 7.04 1s8fB1 GLN 4132 HE22 0.03 0.12 -0.06 -0.04 7.69 7.74 1s8fB1 VAL 4133 H 0.00 0.24 0.21 -0.55 8.24 8.14 1s8fB1 VAL 4133 HA -0.15 0.18 1.06 -0.75 4.13 4.47 1s8fB1 VAL 4133 HB 0.04 -0.04 0.07 -0.04 2.12 2.14 1s8fB1 VAL 4133 HG13 -0.88 0.04 -0.10 -0.04 0.97 -0.01 1s8fB1 VAL 4133 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 1s8fB1 SER 4134 H -0.13 0.17 0.15 -0.55 8.46 8.11 1s8fB1 SER 4134 HA -0.02 0.20 0.73 -0.75 4.49 4.64 1s8fB1 SER 4134 HB2 -0.01 0.09 0.15 -0.04 3.95 4.14 1s8fB1 SER 4134 HB3 -0.03 0.16 0.12 -0.04 3.93 4.13 1s8fB1 THR 4135 H 0.03 0.27 0.19 -0.55 8.28 8.22 1s8fB1 THR 4135 HA 0.16 0.11 0.52 -0.75 4.39 4.43 1s8fB1 THR 4135 HB 0.06 0.00 0.08 -0.04 4.32 4.42 1s8fB1 THR 4135 HG23 0.16 0.03 -0.04 -0.04 1.22 1.33 1s8fB1 GLU 4136 H 0.02 0.08 -0.15 -0.55 8.60 8.00 1s8fB1 GLU 4136 HA 0.03 0.18 0.42 -0.75 4.29 4.16 1s8fB1 GLU 4136 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 1s8fB1 GLU 4136 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 1s8fB1 GLU 4136 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1s8fB1 GLU 4136 HG3 0.02 0.08 0.01 -0.04 2.34 2.40 1s8fB1 GLU 4137 H -0.03 -0.04 -0.22 -0.55 8.60 7.77 1s8fB1 GLU 4137 HA 0.05 0.11 0.42 -0.75 4.29 4.12 1s8fB1 GLU 4137 HB2 -0.07 -0.13 0.17 -0.04 2.09 2.03 1s8fB1 GLU 4137 HB3 -0.28 0.14 0.12 -0.04 1.99 1.93 1s8fB1 GLU 4137 HG2 0.15 0.04 -0.04 -0.04 2.34 2.45 1s8fB1 GLU 4137 HG3 0.07 0.04 0.06 -0.04 2.34 2.46 1s8fB1 ALA 4138 H -0.13 0.53 -0.18 -0.55 8.40 8.08 1s8fB1 ALA 4138 HA 0.10 0.04 0.31 -0.75 4.34 4.04 1s8fB1 ALA 4138 HB3 -0.29 -0.00 0.01 -0.04 1.41 1.09 1s8fB1 GLN 4139 H -0.03 0.66 -0.16 -0.55 8.47 8.39 1s8fB1 GLN 4139 HA -0.04 0.04 0.38 -0.75 4.36 3.99 1s8fB1 GLN 4139 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 1s8fB1 GLN 4139 HB3 0.06 -0.01 0.03 -0.04 2.02 2.06 1s8fB1 GLN 4139 HG2 0.31 -0.03 0.02 -0.04 2.40 2.66 1s8fB1 GLN 4139 HG3 0.19 0.14 0.13 -0.04 2.39 2.80 1s8fB1 GLN 4139 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1s8fB1 GLN 4139 HE22 0.17 0.01 -0.01 -0.04 7.69 7.81 1s8fB1 ALA 4140 H 0.05 0.49 -0.31 -0.55 8.40 8.08 1s8fB1 ALA 4140 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1s8fB1 ALA 4140 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 1s8fB1 TRP 4141 H 0.28 0.48 -0.10 -0.55 7.97 8.09 1s8fB1 TRP 4141 HA -0.05 0.02 0.39 -0.75 4.62 4.23 1s8fB1 TRP 4141 HB2 0.06 0.01 0.10 -0.04 3.23 3.36 1s8fB1 TRP 4141 HB3 -0.00 0.07 0.09 -0.04 3.23 3.34 1s8fB1 TRP 4141 HD1 -0.19 -0.02 0.00 -0.04 7.22 6.97 1s8fB1 TRP 4141 HE1 -0.18 -0.02 -0.01 -0.04 10.20 9.94 1s8fB1 TRP 4141 HE3 -0.01 0.04 -0.28 -0.04 7.59 7.29 1s8fB1 TRP 4141 HZ2 -0.08 -0.05 -0.16 -0.04 7.44 7.11 1s8fB1 TRP 4141 HZ3 0.14 0.04 -0.16 -0.04 7.13 7.12 1s8fB1 TRP 4141 HH2 0.02 0.06 -0.16 -0.04 7.19 7.07 1s8fB1 CYS 4142 H 0.22 0.47 -0.27 -0.55 8.50 8.37 1s8fB1 CYS 4142 HA -0.04 0.02 0.27 -0.75 4.58 4.07 1s8fB1 CYS 4142 HB2 0.08 0.13 0.13 -0.04 2.97 3.27 1s8fB1 CYS 4142 HB3 0.13 0.25 -0.04 -0.04 2.97 3.27 1s8fB1 ARG 4143 H -0.05 0.48 -0.06 -0.55 8.46 8.27 1s8fB1 ARG 4143 HA -0.12 0.02 0.45 -0.75 4.34 3.94 1s8fB1 ARG 4143 HB2 -0.08 -0.01 -0.02 -0.04 1.90 1.75 1s8fB1 ARG 4143 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.81 1s8fB1 ARG 4143 HG2 -0.02 0.34 0.18 -0.04 1.67 2.14 1s8fB1 ARG 4143 HG3 -0.04 0.05 0.17 -0.04 1.67 1.81 1s8fB1 ARG 4143 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1s8fB1 ARG 4143 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1s8fB1 ASP 4144 H -0.22 0.57 -0.24 -0.55 8.40 7.96 1s8fB1 ASP 4144 HA -0.20 0.02 0.40 -0.75 4.63 4.10 1s8fB1 ASP 4144 HB2 -0.28 0.11 0.16 -0.04 2.71 2.66 1s8fB1 ASP 4144 HB3 -0.24 -0.08 0.04 -0.04 2.70 2.38 1s8fB1 ASN 4145 H -0.64 0.40 -0.27 -0.55 8.53 7.47 1s8fB1 ASN 4145 HA -0.52 0.18 0.86 -0.75 4.76 4.53 1s8fB1 ASN 4145 HB2 -2.08 0.11 0.02 -0.04 2.88 0.89 1s8fB1 ASN 4145 HB3 -1.15 -0.06 0.13 -0.04 2.79 1.68 1s8fB1 ASN 4145 HD21 -0.72 -0.09 -0.06 -0.04 7.03 6.12 1s8fB1 ASN 4145 HD22 -1.51 0.36 0.08 -0.04 7.74 6.63 1s8fB1 GLY 4146 H -0.46 0.18 -0.28 -0.55 8.43 7.33 1s8fB1 GLY 4146 HA2 -0.35 -0.01 0.23 -0.51 4.01 3.37 1s8fB1 GLY 4146 HA3 -0.95 0.20 0.84 -0.51 4.01 3.59 1s8fB1 ASP 4147 H -0.44 0.24 0.14 -0.55 8.40 7.80 1s8fB1 ASP 4147 HA -0.15 -0.08 0.19 -0.75 4.63 3.83 1s8fB1 ASP 4147 HB2 -0.13 0.01 0.00 -0.04 2.71 2.55 1s8fB1 ASP 4147 HB3 -0.08 0.13 0.08 -0.04 2.70 2.79 1s8fB1 TYR 4148 H -0.31 0.07 -0.23 -0.55 8.29 7.27 1s8fB1 TYR 4148 HA 0.09 0.28 0.67 -0.75 4.56 4.85 1s8fB1 TYR 4148 HB2 0.17 -0.20 -0.15 -0.04 3.06 2.84 1s8fB1 TYR 4148 HB3 0.19 0.21 -0.06 -0.04 2.98 3.29 1s8fB1 TYR 4148 HD2 0.13 -0.02 -0.11 -0.04 7.15 7.11 1s8fB1 TYR 4148 HE2 -0.07 0.05 0.01 -0.04 6.85 6.80 1s8fB1 PRO 4149 HA 0.08 -0.01 0.52 -0.51 4.44 4.52 1s8fB1 PRO 4149 HB2 0.29 -0.04 -0.05 -0.04 2.28 2.44 1s8fB1 PRO 4149 HB3 0.12 0.04 0.10 -0.04 2.02 2.24 1s8fB1 PRO 4149 HG2 0.26 -0.09 0.20 -0.04 2.03 2.37 1s8fB1 PRO 4149 HG3 0.19 0.07 0.07 -0.04 2.03 2.32 1s8fB1 PRO 4149 HD2 0.29 0.37 0.36 -0.04 3.68 4.66 1s8fB1 PRO 4149 HD3 0.19 0.20 0.23 -0.04 3.65 4.22 1s8fB1 TYR 4150 H 0.04 0.16 0.20 -0.55 8.29 8.14 1s8fB1 TYR 4150 HA 0.17 0.24 0.89 -0.75 4.56 5.11 1s8fB1 TYR 4150 HB2 0.15 0.10 -0.03 -0.04 3.06 3.23 1s8fB1 TYR 4150 HB3 0.01 -0.03 0.10 -0.04 2.98 3.02 1s8fB1 TYR 4150 HD2 0.15 0.08 -0.11 -0.04 7.15 7.24 1s8fB1 TYR 4150 HE2 0.17 -0.07 -0.12 -0.04 6.85 6.78 1s8fB1 PHE 4151 H 0.15 0.83 0.34 -0.55 8.34 9.11 1s8fB1 PHE 4151 HA -0.27 0.16 0.95 -0.75 4.62 4.70 1s8fB1 PHE 4151 HB2 -0.11 0.01 0.04 -0.04 3.15 3.05 1s8fB1 PHE 4151 HB3 -0.13 -0.01 -0.10 -0.04 3.06 2.78 1s8fB1 PHE 4151 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.03 1s8fB1 PHE 4151 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 1s8fB1 PHE 4151 HZ -0.01 0.04 -0.11 -0.04 7.32 7.20 1s8fB1 GLU 4152 H -0.30 0.20 0.08 -0.55 8.60 8.04 1s8fB1 GLU 4152 HA -0.23 0.20 1.03 -0.75 4.29 4.53 1s8fB1 GLU 4152 HB2 -0.23 -0.00 0.14 -0.04 2.09 1.96 1s8fB1 GLU 4152 HB3 -0.10 -0.02 0.05 -0.04 1.99 1.88 1s8fB1 GLU 4152 HG2 -0.06 0.03 0.06 -0.04 2.34 2.34 1s8fB1 GLU 4152 HG3 -0.08 -0.02 0.06 -0.04 2.34 2.26 1s8fB1 THR 4153 H -0.10 0.58 0.17 -0.55 8.28 8.38 1s8fB1 THR 4153 HA -0.03 0.48 0.94 -0.75 4.39 5.03 1s8fB1 THR 4153 HB -0.01 -0.05 -0.15 -0.04 4.32 4.07 1s8fB1 THR 4153 HG23 -0.02 0.04 -0.41 -0.04 1.22 0.79 1s8fB1 SER 4154 H -0.02 0.67 0.09 -0.55 8.46 8.65 1s8fB1 SER 4154 HA -0.06 -0.06 0.77 -0.75 4.49 4.38 1s8fB1 SER 4154 HB2 -0.07 -0.06 0.13 -0.04 3.95 3.91 1s8fB1 SER 4154 HB3 -0.06 0.08 0.14 -0.04 3.93 4.05 1s8fB1 ALA 4155 H -0.02 0.17 0.06 -0.55 8.40 8.07 1s8fB1 ALA 4155 HA 0.06 0.18 0.55 -0.75 4.34 4.37 1s8fB1 ALA 4155 HB3 0.16 0.06 -0.08 -0.04 1.41 1.50 1s8fB1 LYS 4156 H -0.30 -0.04 -0.10 -0.55 8.42 7.43 1s8fB1 LYS 4156 HA -1.68 0.17 0.37 -0.75 4.32 2.41 1s8fB1 LYS 4156 HB2 -0.75 -0.05 0.07 -0.04 1.87 1.10 1s8fB1 LYS 4156 HB3 -0.39 -0.05 0.00 -0.04 1.79 1.31 1s8fB1 LYS 4156 HG2 -0.41 0.07 -0.05 -0.04 1.46 1.02 1s8fB1 LYS 4156 HG3 -1.36 0.04 0.03 -0.04 1.46 0.13 1s8fB1 LYS 4156 HD2 -0.14 0.03 -0.02 -0.04 1.69 1.52 1s8fB1 LYS 4156 HD3 -0.24 -0.07 -0.03 -0.04 1.68 1.30 1s8fB1 LYS 4156 HE2 -0.09 0.04 -0.03 -0.04 2.99 2.87 1s8fB1 LYS 4156 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 1s8fB1 ASP 4157 H -0.16 -0.14 -0.33 -0.55 8.40 7.23 1s8fB1 ASP 4157 HA -0.08 0.36 0.95 -0.75 4.63 5.10 1s8fB1 ASP 4157 HB2 -0.07 -0.15 0.04 -0.04 2.71 2.49 1s8fB1 ASP 4157 HB3 -0.05 0.08 0.13 -0.04 2.70 2.83 1s8fB1 ALA 4158 H -0.05 0.16 -0.29 -0.55 8.40 7.67 1s8fB1 ALA 4158 HA 0.03 0.03 0.31 -0.75 4.34 3.95 1s8fB1 ALA 4158 HB3 0.02 0.08 0.09 -0.04 1.41 1.56 1s8fB1 THR 4159 H -0.02 -0.01 -0.35 -0.55 8.28 7.36 1s8fB1 THR 4159 HA 0.01 0.09 0.29 -0.75 4.39 4.02 1s8fB1 THR 4159 HB -0.02 -0.21 0.10 -0.04 4.32 4.15 1s8fB1 THR 4159 HG23 -0.01 0.05 -0.09 -0.04 1.22 1.13 1s8fB1 ASN 4160 H 0.03 0.20 0.24 -0.55 8.53 8.45 1s8fB1 ASN 4160 HA 0.06 0.00 0.35 -0.75 4.76 4.42 1s8fB1 ASN 4160 HB2 0.02 0.23 -0.56 -0.04 2.88 2.53 1s8fB1 ASN 4160 HB3 0.10 -0.06 -0.02 -0.04 2.79 2.76 1s8fB1 ASN 4160 HD21 0.01 -0.01 0.02 -0.04 7.03 7.00 1s8fB1 ASN 4160 HD22 -0.00 0.16 -0.02 -0.04 7.74 7.84 1s8fB1 VAL 4161 H 0.03 0.51 -0.53 -0.55 8.24 7.70 1s8fB1 VAL 4161 HA 0.01 0.07 0.31 -0.75 4.13 3.75 1s8fB1 VAL 4161 HB 0.10 0.08 0.03 -0.04 2.12 2.29 1s8fB1 VAL 4161 HG13 0.22 0.01 -0.16 -0.04 0.97 0.99 1s8fB1 VAL 4161 HG23 0.05 -0.01 -0.33 -0.04 0.95 0.63 1s8fB1 ALA 4162 H 0.09 0.18 -0.02 -0.55 8.40 8.11 1s8fB1 ALA 4162 HA 0.14 0.13 0.45 -0.75 4.34 4.31 1s8fB1 ALA 4162 HB3 0.15 0.04 0.06 -0.04 1.41 1.61 1s8fB1 ALA 4163 H -0.00 0.02 -0.37 -0.55 8.40 7.50 1s8fB1 ALA 4163 HA -0.02 0.08 0.31 -0.75 4.34 3.96 1s8fB1 ALA 4163 HB3 0.11 0.04 0.03 -0.04 1.41 1.55 1s8fB1 ALA 4164 H -0.38 0.38 -0.34 -0.55 8.40 7.51 1s8fB1 ALA 4164 HA -1.98 0.05 0.28 -0.75 4.34 1.94 1s8fB1 ALA 4164 HB3 -0.57 0.04 0.01 -0.04 1.41 0.85 1s8fB1 PHE 4165 H -0.24 0.41 -0.19 -0.55 8.34 7.77 1s8fB1 PHE 4165 HA -0.33 0.04 0.33 -0.75 4.62 3.91 1s8fB1 PHE 4165 HB2 -1.09 0.06 0.11 -0.04 3.15 2.20 1s8fB1 PHE 4165 HB3 -0.85 0.01 -0.09 -0.04 3.06 2.08 1s8fB1 PHE 4165 HD2 -0.39 0.13 -0.06 -0.04 7.28 6.91 1s8fB1 PHE 4165 HE2 -0.06 -0.02 -0.17 -0.04 7.38 7.08 1s8fB1 PHE 4165 HZ -0.02 -0.05 -0.20 -0.04 7.32 7.01 1s8fB1 GLU 4166 H -0.09 0.67 -0.13 -0.55 8.60 8.50 1s8fB1 GLU 4166 HA 0.04 0.02 0.38 -0.75 4.29 3.98 1s8fB1 GLU 4166 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 1s8fB1 GLU 4166 HB3 0.03 -0.03 0.01 -0.04 1.99 1.97 1s8fB1 GLU 4166 HG2 0.11 -0.02 -0.02 -0.04 2.34 2.37 1s8fB1 GLU 4166 HG3 0.10 0.13 0.04 -0.04 2.34 2.57 1s8fB1 GLU 4167 H -0.16 0.59 -0.30 -0.55 8.60 8.18 1s8fB1 GLU 4167 HA 0.02 0.01 0.40 -0.75 4.29 3.96 1s8fB1 GLU 4167 HB2 0.18 -0.05 0.07 -0.04 2.09 2.25 1s8fB1 GLU 4167 HB3 -0.18 0.14 0.11 -0.04 1.99 2.02 1s8fB1 GLU 4167 HG2 0.38 -0.05 -0.06 -0.04 2.34 2.57 1s8fB1 GLU 4167 HG3 0.09 0.05 -0.31 -0.04 2.34 2.13 1s8fB1 ALA 4168 H -0.17 0.42 -0.29 -0.55 8.40 7.82 1s8fB1 ALA 4168 HA -0.10 0.06 0.30 -0.75 4.34 3.84 1s8fB1 ALA 4168 HB3 -0.16 0.03 0.01 -0.04 1.41 1.24 1s8fB1 VAL 4169 H -0.02 0.47 -0.23 -0.55 8.24 7.91 1s8fB1 VAL 4169 HA -0.02 0.01 0.33 -0.75 4.13 3.70 1s8fB1 VAL 4169 HB 0.05 0.07 0.11 -0.04 2.12 2.32 1s8fB1 VAL 4169 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 1s8fB1 VAL 4169 HG23 0.15 0.01 -0.08 -0.04 0.95 0.99 1s8fB1 ARG 4170 H -0.01 0.60 -0.17 -0.55 8.46 8.32 1s8fB1 ARG 4170 HA -0.01 -0.09 0.31 -0.75 4.34 3.80 1s8fB1 ARG 4171 H -0.05 0.55 -0.23 -0.55 8.46 8.18 1s8fB1 ARG 4171 HA -0.05 0.02 0.39 -0.75 4.34 3.95 1s8fB1 VAL 4172 H -0.21 0.45 -0.13 -0.55 8.24 7.81 1s8fB1 VAL 4172 HA -0.35 0.06 0.54 -0.75 4.13 3.63 1s8fB1 VAL 4172 HB -0.65 -0.02 0.10 -0.04 2.12 1.51 1s8fB1 VAL 4172 HG13 -1.16 -0.04 -0.08 -0.04 0.97 -0.36 1s8fB1 VAL 4172 HG23 -0.39 0.08 -0.04 -0.04 0.95 0.55 1s8fB1 LEU 4173 H -0.13 0.53 -0.23 -0.55 8.37 7.99 1s8fB1 LEU 4173 HA 0.02 0.02 0.13 -0.75 4.35 3.75 1s8fB1 LEU 4173 HB2 -0.00 0.10 0.03 -0.04 1.64 1.73 1s8fB1 LEU 4173 HB3 0.05 -0.12 -0.24 -0.04 1.64 1.29 1s8fB1 LEU 4173 HG 0.12 0.05 -0.11 -0.04 1.64 1.66 1s8fB1 LEU 4173 HD13 0.00 -0.05 -0.17 -0.04 0.93 0.67 1s8fB1 LEU 4173 HD23 -0.03 -0.03 -0.17 -0.04 0.89 0.63