============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 21 0.840 -11.534 -42.884 135.664 -99.200 -91.000 PHE 23 1.000 -8.013 -52.181 131.533 -99.200 -91.000 TYR 25 0.840 -2.342 -47.926 127.925 -99.200 -91.000 TRP 26 1.040 0.733 -49.810 131.157 -99.200 -91.000 TRP6 26 1.020 1.812 -51.773 131.514 -99.200 -91.000 HIS 28 0.900 3.477 -49.809 139.797 -99.200 -91.000 TRP 29 1.040 -0.122 -55.381 142.249 -99.200 -91.000 TRP6 29 1.020 -1.522 -54.963 144.003 -99.200 -91.000 TRP 40 1.040 7.714 -51.364 138.896 -99.200 -91.000 TRP6 40 1.020 9.169 -52.585 137.661 -99.200 -91.000 PHE 45 1.000 -2.214 -53.268 127.879 -99.200 -91.000 TYR 53 0.840 6.448 -59.628 137.329 -99.200 -91.000 PHE 57 1.000 9.667 -57.626 145.109 -99.200 -91.000 TYR 75 0.840 0.474 -67.299 143.808 -99.200 -91.000 TYR 87 0.840 3.813 -55.742 149.092 -99.200 -91.000 TYR 88 0.840 0.625 -47.717 149.641 -99.200 -91.000 TYR 94 0.840 -4.781 -44.523 127.590 -99.200 -91.000 PHE 99 1.000 3.539 -47.384 137.348 -99.200 -91.000 TYR 101 0.840 0.103 -45.436 145.208 -99.200 -91.000 TRP 102 1.040 -5.901 -47.066 142.086 -99.200 -91.000 TRP6 102 1.020 -7.277 -48.897 142.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy2B1 SER 108 HA -0.01 -0.10 0.25 -0.75 4.49 3.88 3iy2B1 SER 108 HB2 0.00 -0.09 0.13 -0.04 3.95 3.96 3iy2B1 SER 108 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 3iy2B1 GLY 109 H -0.02 0.07 0.15 -0.55 8.43 8.08 3iy2B1 GLY 109 HA2 -0.04 -0.02 0.40 -0.51 4.01 3.84 3iy2B1 GLY 109 HA3 -0.06 0.30 0.92 -0.51 4.01 4.65 3iy2B1 THR 110 H -0.05 -0.09 -0.08 -0.55 8.28 7.50 3iy2B1 THR 110 HA -0.13 0.20 0.39 -0.75 4.39 4.10 3iy2B1 THR 110 HB -0.07 0.22 -0.36 -0.04 4.32 4.07 3iy2B1 THR 110 HG23 -0.13 0.09 -0.45 -0.04 1.22 0.69 3iy2B1 VAL 111 H -0.06 0.46 0.31 -0.55 8.24 8.39 3iy2B1 VAL 111 HA -0.04 0.03 0.34 -0.75 4.13 3.71 3iy2B1 VAL 111 HB -0.04 0.05 0.07 -0.04 2.12 2.17 3iy2B1 VAL 111 HG13 -0.04 0.12 0.05 -0.04 0.97 1.06 3iy2B1 VAL 111 HG23 -0.02 -0.17 0.17 -0.04 0.95 0.89 3iy2B1 LEU 112 H -0.03 0.14 0.21 -0.55 8.37 8.14 3iy2B1 LEU 112 HA -0.03 0.28 0.78 -0.75 4.35 4.63 3iy2B1 LEU 112 HB2 -0.02 -0.05 0.11 -0.04 1.64 1.64 3iy2B1 LEU 112 HB3 -0.02 -0.02 0.18 -0.04 1.64 1.74 3iy2B1 LEU 112 HG -0.02 -0.00 -0.09 -0.04 1.64 1.48 3iy2B1 LEU 112 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 3iy2B1 LEU 112 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 3iy2B1 ALA 113 H -0.04 0.69 0.42 -0.55 8.40 8.92 3iy2B1 ALA 113 HA -0.04 0.08 0.56 -0.75 4.34 4.19 3iy2B1 ALA 113 HB3 -0.06 0.02 -0.12 -0.04 1.41 1.21 3iy2B1 ARG 114 H -0.03 0.12 0.12 -0.55 8.46 8.12 3iy2B1 ARG 114 HA -0.02 0.25 0.57 -0.75 4.34 4.38 3iy2B1 ARG 114 HB2 -0.02 0.07 0.03 -0.04 1.90 1.94 3iy2B1 ARG 114 HB3 -0.02 0.02 0.06 -0.04 1.80 1.82 3iy2B1 ARG 114 HG2 -0.03 -0.04 -0.05 -0.04 1.67 1.52 3iy2B1 ARG 114 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.62 3iy2B1 ARG 114 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 3iy2B1 ARG 114 HD3 -0.03 -0.06 0.11 -0.04 3.22 3.21 3iy2B1 PRO 115 HA -0.03 0.04 0.21 -0.51 4.44 4.15 3iy2B1 PRO 115 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 3iy2B1 PRO 115 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 3iy2B1 PRO 115 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3iy2B1 PRO 115 HG3 -0.02 0.04 -0.07 -0.04 2.03 1.95 3iy2B1 PRO 115 HD2 -0.02 0.13 0.16 -0.04 3.68 3.91 3iy2B1 PRO 115 HD3 -0.02 0.07 0.21 -0.04 3.65 3.87 3iy2B1 GLY 116 H -0.04 0.37 0.15 -0.55 8.43 8.36 3iy2B1 GLY 116 HA2 -0.04 -0.01 0.24 -0.51 4.01 3.69 3iy2B1 GLY 116 HA3 -0.03 0.12 0.64 -0.51 4.01 4.22 3iy2B1 ALA 117 H -0.05 0.45 -0.07 -0.55 8.40 8.18 3iy2B1 ALA 117 HA -0.05 0.11 0.40 -0.75 4.34 4.04 3iy2B1 ALA 117 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.43 3iy2B1 SER 118 H -0.07 0.20 0.24 -0.55 8.46 8.28 3iy2B1 SER 118 HA -0.20 0.25 0.90 -0.75 4.49 4.68 3iy2B1 SER 118 HB2 -0.30 0.12 0.19 -0.04 3.95 3.93 3iy2B1 SER 118 HB3 -0.12 -0.05 0.04 -0.04 3.93 3.76 3iy2B1 VAL 119 H -0.30 0.65 0.31 -0.55 8.24 8.35 3iy2B1 VAL 119 HA -0.08 0.08 0.66 -0.75 4.13 4.04 3iy2B1 VAL 119 HB -0.15 -0.02 -0.70 -0.04 2.12 1.21 3iy2B1 VAL 119 HG13 -0.26 -0.02 -0.23 -0.04 0.97 0.41 3iy2B1 VAL 119 HG23 -0.13 0.03 -0.04 -0.04 0.95 0.77 3iy2B1 LYS 120 H -0.05 0.27 0.19 -0.55 8.42 8.28 3iy2B1 LYS 120 HA -0.03 0.35 1.18 -0.75 4.32 5.05 3iy2B1 LYS 120 HB2 0.18 -0.04 -0.05 -0.04 1.87 1.92 3iy2B1 LYS 120 HB3 0.02 -0.04 0.14 -0.04 1.79 1.88 3iy2B1 LYS 120 HG2 0.01 0.05 -0.19 -0.04 1.46 1.29 3iy2B1 LYS 120 HG3 0.04 0.01 -0.06 -0.04 1.46 1.42 3iy2B1 LYS 120 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.53 3iy2B1 LYS 120 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 3iy2B1 LYS 120 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 3iy2B1 LYS 120 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 3iy2B1 MET 121 H -0.25 0.51 0.35 -0.55 8.47 8.54 3iy2B1 MET 121 HA -0.13 0.29 0.98 -0.75 4.52 4.91 3iy2B1 MET 121 HB2 -0.70 -0.17 0.05 -0.04 2.15 1.29 3iy2B1 MET 121 HB3 -0.30 0.16 0.07 -0.04 2.03 1.91 3iy2B1 MET 121 HG2 -0.32 0.04 -0.23 -0.04 2.63 2.08 3iy2B1 MET 121 HG3 -0.39 -0.07 -0.21 -0.04 2.56 1.85 3iy2B1 MET 121 HE3 -1.10 0.00 -0.15 -0.04 2.10 0.82 3iy2B1 SER 122 H 0.03 0.69 0.32 -0.55 8.46 8.95 3iy2B1 SER 122 HA 0.17 0.29 1.08 -0.75 4.49 5.28 3iy2B1 SER 122 HB2 0.06 0.02 -0.04 -0.04 3.95 3.95 3iy2B1 SER 122 HB3 0.10 -0.12 0.05 -0.04 3.93 3.92 3iy2B1 CYS 123 H 0.17 0.16 0.13 -0.55 8.50 8.41 3iy2B1 CYS 123 HA 0.04 0.11 0.70 -0.75 4.58 4.68 3iy2B1 CYS 123 HB2 0.17 0.13 -0.36 -0.04 2.97 2.87 3iy2B1 CYS 123 HB3 0.06 -0.11 0.04 -0.04 2.97 2.92 3iy2B1 LYS 124 H 0.09 0.19 0.15 -0.55 8.42 8.29 3iy2B1 LYS 124 HA 0.17 0.28 1.03 -0.75 4.32 5.05 3iy2B1 LYS 124 HB2 0.11 -0.04 0.18 -0.04 1.87 2.08 3iy2B1 LYS 124 HB3 0.11 0.09 0.08 -0.04 1.79 2.04 3iy2B1 LYS 124 HG2 0.09 0.10 0.02 -0.04 1.46 1.63 3iy2B1 LYS 124 HG3 0.08 -0.09 -0.05 -0.04 1.46 1.37 3iy2B1 LYS 124 HD2 0.06 -0.03 0.03 -0.04 1.69 1.71 3iy2B1 LYS 124 HD3 0.06 0.06 0.03 -0.04 1.68 1.80 3iy2B1 LYS 124 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3iy2B1 LYS 124 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 3iy2B1 ALA 125 H 0.21 0.40 0.22 -0.55 8.40 8.68 3iy2B1 ALA 125 HA 0.43 0.14 0.81 -0.75 4.34 4.97 3iy2B1 ALA 125 HB3 -0.05 -0.02 -0.09 -0.04 1.41 1.22 3iy2B1 SER 126 H -0.04 0.36 0.24 -0.55 8.46 8.47 3iy2B1 SER 126 HA -0.00 0.16 0.51 -0.75 4.49 4.40 3iy2B1 SER 126 HB2 0.05 0.15 -0.14 -0.04 3.95 3.97 3iy2B1 SER 126 HB3 0.05 -0.01 -0.04 -0.04 3.93 3.89 3iy2B1 GLY 127 H -0.06 0.24 -0.04 -0.55 8.43 8.02 3iy2B1 GLY 127 HA2 -0.15 0.01 0.36 -0.51 4.01 3.73 3iy2B1 GLY 127 HA3 -0.12 0.20 0.88 -0.51 4.01 4.46 3iy2B1 TYR 128 H -0.03 0.22 -0.37 -0.55 8.29 7.56 3iy2B1 TYR 128 HA -0.05 0.21 0.90 -0.75 4.56 4.86 3iy2B1 TYR 128 HB2 -0.20 -0.00 -0.16 -0.04 3.06 2.66 3iy2B1 TYR 128 HB3 -0.09 0.00 -0.06 -0.04 2.98 2.80 3iy2B1 TYR 128 HD2 -0.10 -0.02 -0.05 -0.04 7.15 6.94 3iy2B1 TYR 128 HE2 -0.05 0.00 -0.01 -0.04 6.85 6.75 3iy2B1 THR 129 H 0.15 0.14 0.16 -0.55 8.28 8.18 3iy2B1 THR 129 HA 0.05 0.17 0.53 -0.75 4.39 4.39 3iy2B1 THR 129 HB 0.09 -0.02 0.12 -0.04 4.32 4.46 3iy2B1 THR 129 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 3iy2B1 PHE 130 H 0.15 0.14 0.00 -0.55 8.34 8.07 3iy2B1 PHE 130 HA -0.06 0.09 0.44 -0.75 4.62 4.33 3iy2B1 PHE 130 HB2 -0.03 0.14 -0.29 -0.04 3.15 2.93 3iy2B1 PHE 130 HB3 -0.01 -0.07 -0.10 -0.04 3.06 2.83 3iy2B1 PHE 130 HD2 -0.06 -0.03 -0.00 -0.04 7.28 7.14 3iy2B1 PHE 130 HE2 -0.25 -0.07 -0.01 -0.04 7.38 7.01 3iy2B1 PHE 130 HZ -0.51 -0.00 0.04 -0.04 7.32 6.81 3iy2B1 THR 131 H -0.68 0.18 0.04 -0.55 8.28 7.27 3iy2B1 THR 131 HA -0.29 0.15 0.79 -0.75 4.39 4.28 3iy2B1 THR 131 HB -0.24 -0.07 0.04 -0.04 4.32 4.00 3iy2B1 THR 131 HG23 -0.40 0.01 -0.18 -0.04 1.22 0.60 3iy2B1 TYR 132 H -0.13 0.16 0.15 -0.55 8.29 7.92 3iy2B1 TYR 132 HA -0.43 0.11 0.42 -0.75 4.56 3.90 3iy2B1 TYR 132 HB2 -0.77 -0.10 0.10 -0.04 3.06 2.26 3iy2B1 TYR 132 HB3 -0.30 0.23 0.14 -0.04 2.98 3.01 3iy2B1 TYR 132 HD2 -0.05 0.05 -0.03 -0.04 7.15 7.07 3iy2B1 TYR 132 HE2 0.23 0.02 -0.01 -0.04 6.85 7.04 3iy2B1 TRP 133 H 0.03 0.04 0.11 -0.55 7.97 7.61 3iy2B1 TRP 133 HA -0.11 0.28 0.90 -0.75 4.62 4.93 3iy2B1 TRP 133 HB2 0.05 -0.01 0.04 -0.04 3.23 3.26 3iy2B1 TRP 133 HB3 0.19 0.00 -0.12 -0.04 3.23 3.27 3iy2B1 TRP 133 HD1 -0.22 -0.04 -0.23 -0.04 7.22 6.69 3iy2B1 TRP 133 HE1 -0.30 -0.03 -0.07 -0.04 10.20 9.75 3iy2B1 TRP 133 HE3 0.13 0.04 -0.08 -0.04 7.59 7.64 3iy2B1 TRP 133 HZ2 -0.14 -0.02 -0.11 -0.04 7.44 7.13 3iy2B1 TRP 133 HZ3 0.13 -0.11 -0.85 -0.04 7.13 6.25 3iy2B1 TRP 133 HH2 0.05 -0.00 -0.28 -0.04 7.19 6.91 3iy2B1 MET 134 H 0.05 0.37 0.22 -0.55 8.47 8.56 3iy2B1 MET 134 HA 0.06 0.41 1.17 -0.75 4.52 5.41 3iy2B1 MET 134 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 3iy2B1 MET 134 HB3 -0.15 0.03 -0.04 -0.04 2.03 1.82 3iy2B1 MET 134 HG2 0.06 0.02 -0.15 -0.04 2.63 2.52 3iy2B1 MET 134 HG3 -0.14 -0.07 -0.25 -0.04 2.56 2.06 3iy2B1 MET 134 HE3 -0.02 -0.02 -0.18 -0.04 2.10 1.84 3iy2B1 HIS 135 H -0.24 0.35 0.37 -0.55 8.41 8.34 3iy2B1 HIS 135 HA -0.16 0.25 0.84 -0.75 4.63 4.81 3iy2B1 HIS 135 HB2 -0.71 0.03 -0.28 -0.04 3.26 2.26 3iy2B1 HIS 135 HB3 -0.48 -0.12 -0.02 -0.04 3.20 2.54 3iy2B1 HIS 135 HD2 -0.12 0.06 0.19 -0.04 6.97 7.06 3iy2B1 HIS 135 HE1 0.36 -0.10 -0.06 -0.04 7.75 7.91 3iy2B1 TRP 136 H -0.40 0.53 0.37 -0.55 7.97 7.93 3iy2B1 TRP 136 HA -0.26 0.39 0.92 -0.75 4.62 4.92 3iy2B1 TRP 136 HB2 -0.17 -0.07 0.13 -0.04 3.23 3.08 3iy2B1 TRP 136 HB3 -0.11 0.00 -0.01 -0.04 3.23 3.08 3iy2B1 TRP 136 HD1 -0.03 -0.06 -0.19 -0.04 7.22 6.91 3iy2B1 TRP 136 HE1 0.01 0.15 -0.38 -0.04 10.20 9.94 3iy2B1 TRP 136 HE3 -0.03 0.16 -0.13 -0.04 7.59 7.56 3iy2B1 TRP 136 HZ2 -0.02 0.05 -0.70 -0.04 7.44 6.73 3iy2B1 TRP 136 HZ3 -0.06 0.01 -0.39 -0.04 7.13 6.66 3iy2B1 TRP 136 HH2 -0.07 0.30 -0.41 -0.04 7.19 6.97 3iy2B1 VAL 137 H 0.14 0.74 0.24 -0.55 8.24 8.81 3iy2B1 VAL 137 HA 0.14 0.10 1.11 -0.75 4.13 4.73 3iy2B1 VAL 137 HB 0.34 -0.06 -0.02 -0.04 2.12 2.35 3iy2B1 VAL 137 HG13 0.24 0.02 -0.23 -0.04 0.97 0.96 3iy2B1 VAL 137 HG23 0.32 -0.03 -0.26 -0.04 0.95 0.94 3iy2B1 LYS 138 H -0.01 0.55 0.31 -0.55 8.42 8.71 3iy2B1 LYS 138 HA -0.20 0.33 1.28 -0.75 4.32 4.98 3iy2B1 LYS 138 HB2 -0.76 0.08 -0.04 -0.04 1.87 1.12 3iy2B1 LYS 138 HB3 -1.13 -0.07 -0.12 -0.04 1.79 0.43 3iy2B1 LYS 138 HG2 -0.13 -0.01 -0.01 -0.04 1.46 1.26 3iy2B1 LYS 138 HG3 -0.13 -0.04 -0.22 -0.04 1.46 1.03 3iy2B1 LYS 138 HD2 -0.35 0.13 -0.21 -0.04 1.69 1.23 3iy2B1 LYS 138 HD3 -0.43 -0.05 -0.15 -0.04 1.68 1.01 3iy2B1 LYS 138 HE2 0.14 -0.08 -0.16 -0.04 2.99 2.85 3iy2B1 LYS 138 HE3 0.06 0.01 -0.14 -0.04 2.99 2.88 3iy2B1 GLN 139 H -0.16 0.55 0.28 -0.55 8.47 8.60 3iy2B1 GLN 139 HA 0.01 0.35 0.94 -0.75 4.36 4.90 3iy2B1 GLN 139 HB2 0.15 -0.02 -0.16 -0.04 2.15 2.07 3iy2B1 GLN 139 HB3 0.08 -0.09 0.09 -0.04 2.02 2.06 3iy2B1 GLN 139 HG2 0.03 0.08 -0.24 -0.04 2.40 2.22 3iy2B1 GLN 139 HG3 0.03 0.09 -0.39 -0.04 2.39 2.08 3iy2B1 GLN 139 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 3iy2B1 GLN 139 HE22 0.02 0.30 -0.07 -0.04 7.69 7.90 3iy2B1 ARG 140 H 0.00 0.57 0.18 -0.55 8.46 8.66 3iy2B1 ARG 140 HA -0.01 0.22 0.60 -0.75 4.34 4.40 3iy2B1 ARG 140 HB2 0.01 0.10 0.14 -0.04 1.90 2.11 3iy2B1 ARG 140 HB3 0.01 0.08 0.09 -0.04 1.80 1.93 3iy2B1 ARG 140 HG2 0.02 0.05 0.04 -0.04 1.67 1.73 3iy2B1 ARG 140 HG3 0.01 -0.27 -0.42 -0.04 1.67 0.95 3iy2B1 ARG 140 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 3iy2B1 ARG 140 HD3 0.01 0.10 -0.02 -0.04 3.22 3.28 3iy2B1 PRO 141 HA 0.00 0.10 0.34 -0.51 4.44 4.38 3iy2B1 PRO 141 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 3iy2B1 PRO 141 HB3 0.00 0.04 0.11 -0.04 2.02 2.12 3iy2B1 PRO 141 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3iy2B1 PRO 141 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 3iy2B1 PRO 141 HD2 0.01 0.23 0.25 -0.04 3.68 4.13 3iy2B1 PRO 141 HD3 0.00 0.15 0.10 -0.04 3.65 3.86 3iy2B1 GLY 142 H 0.01 0.09 -0.33 -0.55 8.43 7.65 3iy2B1 GLY 142 HA2 0.01 0.17 0.58 -0.51 4.01 4.26 3iy2B1 GLY 142 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 3iy2B1 GLN 143 H 0.01 0.51 -0.60 -0.55 8.47 7.84 3iy2B1 GLN 143 HA 0.02 0.07 0.21 -0.75 4.36 3.91 3iy2B1 GLN 143 HB2 0.01 0.16 -0.10 -0.04 2.15 2.18 3iy2B1 GLN 143 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 3iy2B1 GLN 143 HG2 0.01 0.01 -0.05 -0.04 2.40 2.33 3iy2B1 GLN 143 HG3 0.01 0.02 -0.29 -0.04 2.39 2.10 3iy2B1 GLN 143 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 3iy2B1 GLN 143 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 3iy2B1 GLY 144 H 0.02 -0.04 -0.39 -0.55 8.43 7.48 3iy2B1 GLY 144 HA2 0.03 0.12 0.57 -0.51 4.01 4.21 3iy2B1 GLY 144 HA3 0.03 -0.00 0.25 -0.51 4.01 3.77 3iy2B1 LEU 145 H 0.04 0.13 0.21 -0.55 8.37 8.21 3iy2B1 LEU 145 HA 0.05 0.33 0.98 -0.75 4.35 4.96 3iy2B1 LEU 145 HB2 0.06 -0.05 0.16 -0.04 1.64 1.77 3iy2B1 LEU 145 HB3 0.10 -0.02 -0.05 -0.04 1.64 1.63 3iy2B1 LEU 145 HG 0.03 0.06 -0.12 -0.04 1.64 1.57 3iy2B1 LEU 145 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 3iy2B1 LEU 145 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 3iy2B1 GLU 146 H 0.08 0.74 0.34 -0.55 8.60 9.21 3iy2B1 GLU 146 HA 0.17 0.17 1.02 -0.75 4.29 4.90 3iy2B1 GLU 146 HB2 0.10 -0.02 -0.05 -0.04 2.09 2.07 3iy2B1 GLU 146 HB3 0.18 0.03 -0.04 -0.04 1.99 2.12 3iy2B1 GLU 146 HG2 0.10 0.04 -0.12 -0.04 2.34 2.32 3iy2B1 GLU 146 HG3 0.07 -0.09 -0.86 -0.04 2.34 1.42 3iy2B1 TRP 147 H 0.39 0.15 0.15 -0.55 7.97 8.11 3iy2B1 TRP 147 HA 0.24 0.11 0.76 -0.75 4.62 4.98 3iy2B1 TRP 147 HB2 0.15 0.02 0.06 -0.04 3.23 3.41 3iy2B1 TRP 147 HB3 0.12 -0.03 0.15 -0.04 3.23 3.43 3iy2B1 TRP 147 HD1 -0.17 0.03 -0.02 -0.04 7.22 7.02 3iy2B1 TRP 147 HE1 -0.05 0.06 -0.40 -0.04 10.20 9.77 3iy2B1 TRP 147 HE3 0.10 -0.03 -0.07 -0.04 7.59 7.56 3iy2B1 TRP 147 HZ2 -0.00 0.06 -0.32 -0.04 7.44 7.13 3iy2B1 TRP 147 HZ3 0.09 -0.01 -0.30 -0.04 7.13 6.87 3iy2B1 TRP 147 HH2 0.05 0.02 -0.38 -0.04 7.19 6.83 3iy2B1 ILE 148 H -0.03 0.56 0.39 -0.55 8.25 8.62 3iy2B1 ILE 148 HA -0.30 0.11 0.88 -0.75 4.18 4.13 3iy2B1 ILE 148 HB -0.24 -0.01 -0.11 -0.04 1.89 1.49 3iy2B1 ILE 148 HG12 -0.22 -0.00 -0.32 -0.04 1.49 0.90 3iy2B1 ILE 148 HG13 -0.80 -0.03 -0.06 -0.04 1.21 0.28 3iy2B1 ILE 148 HG23 0.05 0.09 -0.26 -0.04 0.93 0.77 3iy2B1 ILE 148 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 3iy2B1 GLY 149 H -0.15 0.34 0.36 -0.55 8.43 8.43 3iy2B1 GLY 149 HA2 -0.63 0.20 0.74 -0.51 4.01 3.80 3iy2B1 GLY 149 HA3 -0.14 0.00 0.30 -0.51 4.01 3.66 3iy2B1 ALA 150 H 0.04 0.58 0.35 -0.55 8.40 8.82 3iy2B1 ALA 150 HA 0.38 0.19 0.73 -0.75 4.34 4.88 3iy2B1 ALA 150 HB3 0.52 0.01 -0.04 -0.04 1.41 1.85 3iy2B1 ILE 151 H 0.38 0.49 0.28 -0.55 8.25 8.85 3iy2B1 ILE 151 HA 0.21 0.40 1.14 -0.75 4.18 5.18 3iy2B1 ILE 151 HB 0.14 -0.06 -0.19 -0.04 1.89 1.74 3iy2B1 ILE 151 HG12 0.02 -0.12 -0.50 -0.04 1.49 0.84 3iy2B1 ILE 151 HG13 0.09 0.43 -0.19 -0.04 1.21 1.50 3iy2B1 ILE 151 HG23 0.08 -0.04 -0.24 -0.04 0.93 0.69 3iy2B1 ILE 151 HD13 0.09 0.03 -0.16 -0.04 0.88 0.80 3iy2B1 PHE 152 H -0.01 0.48 0.13 -0.55 8.34 8.39 3iy2B1 PHE 152 HA -0.87 0.27 0.89 -0.75 4.62 4.16 3iy2B1 PHE 152 HB2 -1.18 0.02 -0.00 -0.04 3.15 1.94 3iy2B1 PHE 152 HB3 -0.32 -0.18 0.17 -0.04 3.06 2.70 3iy2B1 PHE 152 HD2 -1.05 -0.07 -0.06 -0.04 7.28 6.06 3iy2B1 PHE 152 HE2 -0.61 -0.01 -0.01 -0.04 7.38 6.71 3iy2B1 PHE 152 HZ 0.04 -0.05 0.00 -0.04 7.32 7.26 3iy2B1 PRO 153 HA -0.07 -0.05 0.52 -0.51 4.44 4.32 3iy2B1 PRO 153 HB2 0.06 0.08 0.00 -0.04 2.28 2.39 3iy2B1 PRO 153 HB3 -0.00 -0.07 -0.00 -0.04 2.02 1.90 3iy2B1 PRO 153 HG2 0.08 0.06 -0.03 -0.04 2.03 2.10 3iy2B1 PRO 153 HG3 -0.01 0.02 -0.14 -0.04 2.03 1.86 3iy2B1 PRO 153 HD2 -0.44 0.22 0.18 -0.04 3.68 3.61 3iy2B1 PRO 153 HD3 -0.34 0.47 0.04 -0.04 3.65 3.78 3iy2B1 GLY 154 H -0.07 0.11 0.25 -0.55 8.43 8.17 3iy2B1 GLY 154 HA2 -0.09 0.01 0.34 -0.51 4.01 3.76 3iy2B1 GLY 154 HA3 -0.17 0.19 0.49 -0.51 4.01 4.02 3iy2B1 ASN 155 H 0.01 -0.47 0.18 -0.55 8.53 7.71 3iy2B1 ASN 155 HA 0.06 0.08 0.39 -0.75 4.76 4.53 3iy2B1 ASN 155 HB2 0.19 0.25 -0.04 -0.04 2.88 3.24 3iy2B1 ASN 155 HB3 0.29 -0.02 -0.16 -0.04 2.79 2.86 3iy2B1 ASN 155 HD21 0.03 -0.02 0.02 -0.04 7.03 7.01 3iy2B1 ASN 155 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 3iy2B1 SER 156 H 0.04 -0.19 0.26 -0.55 8.46 8.02 3iy2B1 SER 156 HA 0.05 0.01 0.38 -0.75 4.49 4.18 3iy2B1 SER 156 HB2 0.05 0.16 -0.09 -0.04 3.95 4.04 3iy2B1 SER 156 HB3 0.06 0.06 0.24 -0.04 3.93 4.25 3iy2B1 ASP 157 H 0.12 0.10 -0.13 -0.55 8.40 7.94 3iy2B1 ASP 157 HA 0.11 0.11 0.45 -0.75 4.63 4.54 3iy2B1 ASP 157 HB2 0.12 -0.09 0.07 -0.04 2.71 2.78 3iy2B1 ASP 157 HB3 0.14 0.05 0.06 -0.04 2.70 2.91 3iy2B1 SER 158 H 0.15 0.23 0.30 -0.55 8.46 8.59 3iy2B1 SER 158 HA 0.12 0.35 1.05 -0.75 4.49 5.25 3iy2B1 SER 158 HB2 0.22 -0.03 0.05 -0.04 3.95 4.14 3iy2B1 SER 158 HB3 -0.10 -0.08 0.07 -0.04 3.93 3.78 3iy2B1 ASP 159 H -0.29 0.34 0.32 -0.55 8.40 8.22 3iy2B1 ASP 159 HA 0.15 0.08 0.60 -0.75 4.63 4.70 3iy2B1 ASP 159 HB2 0.18 0.11 -0.20 -0.04 2.71 2.76 3iy2B1 ASP 159 HB3 0.29 -0.04 0.01 -0.04 2.70 2.91 3iy2B1 TYR 160 H 0.30 0.34 0.24 -0.55 8.29 8.62 3iy2B1 TYR 160 HA -0.56 0.19 0.80 -0.75 4.56 4.24 3iy2B1 TYR 160 HB2 0.03 -0.03 -0.01 -0.04 3.06 3.01 3iy2B1 TYR 160 HB3 -0.06 0.06 0.04 -0.04 2.98 2.98 3iy2B1 TYR 160 HD2 -0.02 0.07 -0.06 -0.04 7.15 7.10 3iy2B1 TYR 160 HE2 0.04 -0.04 -0.14 -0.04 6.85 6.67 3iy2B1 ASN 161 H -0.26 0.24 0.12 -0.55 8.53 8.09 3iy2B1 ASN 161 HA 0.29 0.24 0.97 -0.75 4.76 5.51 3iy2B1 ASN 161 HB2 0.24 -0.07 0.24 -0.04 2.88 3.25 3iy2B1 ASN 161 HB3 0.57 0.06 0.09 -0.04 2.79 3.47 3iy2B1 ASN 161 HD21 0.18 0.05 0.07 -0.04 7.03 7.28 3iy2B1 ASN 161 HD22 0.27 0.00 0.08 -0.04 7.74 8.05 3iy2B1 GLN 162 H 0.11 0.17 0.18 -0.55 8.47 8.38 3iy2B1 GLN 162 HA 0.05 0.12 0.35 -0.75 4.36 4.13 3iy2B1 GLN 162 HB2 0.02 -0.03 0.11 -0.04 2.15 2.20 3iy2B1 GLN 162 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 3iy2B1 GLN 162 HG2 0.06 -0.03 0.12 -0.04 2.40 2.51 3iy2B1 GLN 162 HG3 0.03 0.04 0.05 -0.04 2.39 2.47 3iy2B1 GLN 162 HE21 0.07 0.03 0.01 -0.04 6.97 7.03 3iy2B1 GLN 162 HE22 0.06 -0.00 0.03 -0.04 7.69 7.74 3iy2B1 LYS 163 H -0.01 0.01 -0.15 -0.55 8.42 7.71 3iy2B1 LYS 163 HA -0.21 0.06 0.30 -0.75 4.32 3.72 3iy2B1 LYS 163 HB2 -0.13 -0.04 0.09 -0.04 1.87 1.76 3iy2B1 LYS 163 HB3 -0.26 -0.02 0.02 -0.04 1.79 1.49 3iy2B1 LYS 163 HG2 -1.72 0.04 -0.22 -0.04 1.46 -0.48 3iy2B1 LYS 163 HG3 -0.39 -0.01 0.01 -0.04 1.46 1.03 3iy2B1 LYS 163 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 3iy2B1 LYS 163 HD3 0.09 0.02 -0.06 -0.04 1.68 1.70 3iy2B1 LYS 163 HE2 0.10 0.00 -0.13 -0.04 2.99 2.92 3iy2B1 LYS 163 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 3iy2B1 PHE 164 H 0.09 0.16 -0.37 -0.55 8.34 7.67 3iy2B1 PHE 164 HA -0.06 0.29 0.96 -0.75 4.62 5.04 3iy2B1 PHE 164 HB2 -0.07 0.05 0.00 -0.04 3.15 3.10 3iy2B1 PHE 164 HB3 -0.09 -0.07 0.09 -0.04 3.06 2.95 3iy2B1 PHE 164 HD2 -0.06 -0.00 -0.04 -0.04 7.28 7.14 3iy2B1 PHE 164 HE2 0.01 0.03 -0.13 -0.04 7.38 7.25 3iy2B1 PHE 164 HZ -0.01 -0.02 -0.25 -0.04 7.32 7.00 3iy2B1 LYS 165 H 0.02 0.22 -0.15 -0.55 8.42 7.96 3iy2B1 LYS 165 HA -0.13 -0.07 0.42 -0.75 4.32 3.78 3iy2B1 LYS 165 HB2 0.04 0.04 0.14 -0.04 1.87 2.06 3iy2B1 LYS 165 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 3iy2B1 LYS 165 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 3iy2B1 LYS 165 HG3 0.01 -0.00 -0.00 -0.04 1.46 1.42 3iy2B1 LYS 165 HD2 0.16 0.07 -0.15 -0.04 1.69 1.72 3iy2B1 LYS 165 HD3 0.13 -0.03 -0.06 -0.04 1.68 1.68 3iy2B1 LYS 165 HE2 0.12 0.01 0.01 -0.04 2.99 3.09 3iy2B1 LYS 165 HE3 0.13 -0.02 0.03 -0.04 2.99 3.08 3iy2B1 GLY 166 H -0.22 0.11 0.21 -0.55 8.43 7.98 3iy2B1 GLY 166 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.74 3iy2B1 GLY 166 HA3 -0.05 0.09 0.40 -0.51 4.01 3.94 3iy2B1 LYS 167 H -0.13 0.45 -0.11 -0.55 8.42 8.08 3iy2B1 LYS 167 HA -0.08 0.18 1.05 -0.75 4.32 4.72 3iy2B1 LYS 167 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.84 3iy2B1 LYS 167 HB3 -0.06 0.24 0.10 -0.04 1.79 2.03 3iy2B1 LYS 167 HG2 -0.05 -0.02 -0.09 -0.04 1.46 1.26 3iy2B1 LYS 167 HG3 -0.05 0.05 -0.36 -0.04 1.46 1.06 3iy2B1 LYS 167 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.51 3iy2B1 LYS 167 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.61 3iy2B1 LYS 167 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 3iy2B1 LYS 167 HE3 -0.04 0.18 0.00 -0.04 2.99 3.09 3iy2B1 ALA 168 H -0.15 0.33 0.23 -0.55 8.40 8.26 3iy2B1 ALA 168 HA -0.15 0.41 0.97 -0.75 4.34 4.82 3iy2B1 ALA 168 HB3 -0.14 -0.04 -0.03 -0.04 1.41 1.16 3iy2B1 LYS 169 H -0.01 0.15 0.04 -0.55 8.42 8.04 3iy2B1 LYS 169 HA 0.13 0.12 0.83 -0.75 4.32 4.64 3iy2B1 LYS 169 HB2 0.16 -0.03 0.09 -0.04 1.87 2.06 3iy2B1 LYS 169 HB3 0.12 0.03 -0.04 -0.04 1.79 1.85 3iy2B1 LYS 169 HG2 -0.02 0.05 -0.19 -0.04 1.46 1.26 3iy2B1 LYS 169 HG3 0.02 0.07 -0.68 -0.04 1.46 0.83 3iy2B1 LYS 169 HD2 0.15 -0.03 -0.10 -0.04 1.69 1.68 3iy2B1 LYS 169 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.59 3iy2B1 LYS 169 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 3iy2B1 LYS 169 HE3 0.05 0.09 -0.17 -0.04 2.99 2.92 3iy2B1 LEU 170 H 0.45 0.13 0.04 -0.55 8.37 8.44 3iy2B1 LEU 170 HA 0.20 0.30 0.68 -0.75 4.35 4.77 3iy2B1 LEU 170 HB2 0.26 -0.06 0.04 -0.04 1.64 1.84 3iy2B1 LEU 170 HB3 0.20 0.02 0.05 -0.04 1.64 1.87 3iy2B1 LEU 170 HG 0.26 0.05 -0.18 -0.04 1.64 1.73 3iy2B1 LEU 170 HD13 0.48 0.00 -0.16 -0.04 0.93 1.21 3iy2B1 LEU 170 HD23 0.11 -0.02 -0.36 -0.04 0.89 0.57 3iy2B1 THR 171 H 0.23 0.53 0.34 -0.55 8.28 8.84 3iy2B1 THR 171 HA 0.10 0.11 0.68 -0.75 4.39 4.53 3iy2B1 THR 171 HB 0.06 -0.05 0.06 -0.04 4.32 4.36 3iy2B1 THR 171 HG23 0.08 0.01 -0.37 -0.04 1.22 0.90 3iy2B1 ALA 172 H 0.06 0.22 0.22 -0.55 8.40 8.35 3iy2B1 ALA 172 HA 0.09 0.17 0.45 -0.75 4.34 4.30 3iy2B1 ALA 172 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 3iy2B1 VAL 173 H 0.06 0.61 0.22 -0.55 8.24 8.58 3iy2B1 VAL 173 HA -0.00 0.14 0.89 -0.75 4.13 4.40 3iy2B1 VAL 173 HB 0.02 0.13 -0.10 -0.04 2.12 2.13 3iy2B1 VAL 173 HG13 0.05 0.05 0.11 -0.04 0.97 1.14 3iy2B1 VAL 173 HG23 0.00 -0.07 0.05 -0.04 0.95 0.89 3iy2B1 THR 174 H -0.07 0.20 0.10 -0.55 8.28 7.95 3iy2B1 THR 174 HA -0.07 0.13 0.44 -0.75 4.39 4.13 3iy2B1 THR 174 HB -0.21 -0.05 0.13 -0.04 4.32 4.14 3iy2B1 THR 174 HG23 -0.34 0.04 -0.05 -0.04 1.22 0.82 3iy2B1 SER 175 H -0.04 -0.06 -0.33 -0.55 8.46 7.48 3iy2B1 SER 175 HA -0.04 0.18 0.54 -0.75 4.49 4.41 3iy2B1 SER 175 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 3iy2B1 SER 175 HB3 -0.04 -0.02 0.07 -0.04 3.93 3.90 3iy2B1 THR 176 H 0.00 -0.02 -0.04 -0.55 8.28 7.67 3iy2B1 THR 176 HA 0.02 0.17 0.53 -0.75 4.39 4.36 3iy2B1 THR 176 HB 0.01 -0.09 0.04 -0.04 4.32 4.25 3iy2B1 THR 176 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.07 3iy2B1 SER 177 H 0.03 0.16 -0.49 -0.55 8.46 7.61 3iy2B1 SER 177 HA 0.08 -0.00 0.33 -0.75 4.49 4.14 3iy2B1 SER 177 HB2 0.05 0.15 -0.05 -0.04 3.95 4.06 3iy2B1 SER 177 HB3 0.07 -0.05 0.22 -0.04 3.93 4.13 3iy2B1 ASN 178 H 0.08 0.19 0.14 -0.55 8.53 8.39 3iy2B1 ASN 178 HA 0.13 0.36 1.02 -0.75 4.76 5.52 3iy2B1 ASN 178 HB2 0.07 -0.15 -0.09 -0.04 2.88 2.66 3iy2B1 ASN 178 HB3 0.09 -0.00 -0.24 -0.04 2.79 2.60 3iy2B1 ASN 178 HD21 0.07 -0.00 -0.06 -0.04 7.03 7.00 3iy2B1 ASN 178 HD22 0.10 -0.01 -0.04 -0.04 7.74 7.75 3iy2B1 GLU 179 H 0.16 0.54 0.33 -0.55 8.60 9.09 3iy2B1 GLU 179 HA 0.16 0.15 1.02 -0.75 4.29 4.87 3iy2B1 GLU 179 HB2 0.08 -0.04 -0.07 -0.04 2.09 2.02 3iy2B1 GLU 179 HB3 0.04 -0.01 0.04 -0.04 1.99 2.02 3iy2B1 GLU 179 HG2 -0.52 -0.04 -0.16 -0.04 2.34 1.58 3iy2B1 GLU 179 HG3 0.28 0.08 -0.19 -0.04 2.34 2.47 3iy2B1 THR 180 H 0.29 0.73 0.33 -0.55 8.28 9.09 3iy2B1 THR 180 HA 0.22 0.40 1.03 -0.75 4.39 5.28 3iy2B1 THR 180 HB 0.12 -0.09 -0.07 -0.04 4.32 4.23 3iy2B1 THR 180 HG23 0.03 0.02 -0.19 -0.04 1.22 1.04 3iy2B1 ALA 181 H -0.18 0.54 0.20 -0.55 8.40 8.41 3iy2B1 ALA 181 HA -0.19 0.11 0.53 -0.75 4.34 4.03 3iy2B1 ALA 181 HB3 -1.36 0.00 -0.08 -0.04 1.41 -0.07 3iy2B1 TYR 182 H 0.01 0.34 0.05 -0.55 8.29 8.14 3iy2B1 TYR 182 HA -0.14 0.29 1.17 -0.75 4.56 5.12 3iy2B1 TYR 182 HB2 -0.06 -0.04 0.00 -0.04 3.06 2.93 3iy2B1 TYR 182 HB3 -0.05 -0.01 0.22 -0.04 2.98 3.10 3iy2B1 TYR 182 HD2 -0.06 -0.01 -0.06 -0.04 7.15 6.98 3iy2B1 TYR 182 HE2 -0.04 -0.03 -0.10 -0.04 6.85 6.63 3iy2B1 MET 183 H -0.31 0.50 0.20 -0.55 8.47 8.31 3iy2B1 MET 183 HA -0.26 0.10 0.69 -0.75 4.52 4.30 3iy2B1 MET 183 HB2 -0.28 -0.03 0.02 -0.04 2.15 1.82 3iy2B1 MET 183 HB3 -0.21 -0.01 -0.09 -0.04 2.03 1.68 3iy2B1 MET 183 HG2 -0.30 -0.02 -0.15 -0.04 2.63 2.11 3iy2B1 MET 183 HG3 -0.34 -0.08 -0.23 -0.04 2.56 1.87 3iy2B1 MET 183 HE3 -0.45 -0.00 -0.14 -0.04 2.10 1.47 3iy2B1 ASP 184 H -0.21 0.35 0.13 -0.55 8.40 8.12 3iy2B1 ASP 184 HA -0.28 0.08 0.97 -0.75 4.63 4.64 3iy2B1 ASP 184 HB2 -0.16 0.12 0.14 -0.04 2.71 2.77 3iy2B1 ASP 184 HB3 -0.14 -0.05 0.03 -0.04 2.70 2.50 3iy2B1 LEU 185 H -0.11 0.35 0.09 -0.55 8.37 8.16 3iy2B1 LEU 185 HA -0.06 0.09 0.38 -0.75 4.35 4.01 3iy2B1 LEU 185 HB2 -0.06 0.22 0.19 -0.04 1.64 1.94 3iy2B1 LEU 185 HB3 -0.04 -0.06 0.19 -0.04 1.64 1.68 3iy2B1 LEU 185 HG -0.04 0.00 0.02 -0.04 1.64 1.58 3iy2B1 LEU 185 HD13 -0.07 -0.00 -0.18 -0.04 0.93 0.64 3iy2B1 LEU 185 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 3iy2B1 SER 186 H -0.09 0.55 -0.25 -0.55 8.46 8.12 3iy2B1 SER 186 HA -0.05 0.04 0.15 -0.75 4.49 3.87 3iy2B1 SER 186 HB2 -0.07 -0.07 -0.12 -0.04 3.95 3.64 3iy2B1 SER 186 HB3 -0.05 0.02 -0.23 -0.04 3.93 3.63 3iy2B1 SER 187 H -0.01 0.13 0.13 -0.55 8.46 8.16 3iy2B1 SER 187 HA -0.02 0.20 0.85 -0.75 4.49 4.77 3iy2B1 SER 187 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.88 3iy2B1 SER 187 HB3 -0.03 -0.13 0.12 -0.04 3.93 3.86 3iy2B1 LEU 188 H -0.01 0.19 0.17 -0.55 8.37 8.17 3iy2B1 LEU 188 HA -0.01 0.20 0.37 -0.75 4.35 4.16 3iy2B1 LEU 188 HB2 -0.01 0.02 0.16 -0.04 1.64 1.77 3iy2B1 LEU 188 HB3 -0.01 -0.04 0.15 -0.04 1.64 1.70 3iy2B1 LEU 188 HG -0.00 -0.01 -0.09 -0.04 1.64 1.50 3iy2B1 LEU 188 HD13 -0.00 0.03 0.18 -0.04 0.93 1.09 3iy2B1 LEU 188 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 3iy2B1 THR 189 H -0.01 0.05 -0.20 -0.55 8.28 7.57 3iy2B1 THR 189 HA 0.01 0.13 0.41 -0.75 4.39 4.19 3iy2B1 THR 189 HB -0.00 0.03 0.12 -0.04 4.32 4.43 3iy2B1 THR 189 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.19 3iy2B1 ASP 190 H 0.04 0.38 -0.58 -0.55 8.40 7.68 3iy2B1 ASP 190 HA 0.20 0.14 0.59 -0.75 4.63 4.80 3iy2B1 ASP 190 HB2 0.04 0.08 -0.06 -0.04 2.71 2.73 3iy2B1 ASP 190 HB3 0.14 -0.01 -0.03 -0.04 2.70 2.76 3iy2B1 SER 191 H 0.04 0.27 -0.17 -0.55 8.46 8.06 3iy2B1 SER 191 HA 0.05 0.10 0.46 -0.75 4.49 4.34 3iy2B1 SER 191 HB2 0.02 -0.02 0.18 -0.04 3.95 4.09 3iy2B1 SER 191 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 3iy2B1 ALA 192 H 0.11 0.55 0.44 -0.55 8.40 8.96 3iy2B1 ALA 192 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 3iy2B1 ALA 192 HB3 -0.10 0.07 -0.24 -0.04 1.41 1.09 3iy2B1 VAL 193 H -0.09 0.70 0.33 -0.55 8.24 8.63 3iy2B1 VAL 193 HA -0.05 0.05 0.67 -0.75 4.13 4.04 3iy2B1 VAL 193 HB -0.12 0.16 0.24 -0.04 2.12 2.36 3iy2B1 VAL 193 HG13 -0.70 -0.03 -0.22 -0.04 0.97 -0.03 3iy2B1 VAL 193 HG23 -0.09 -0.03 -0.00 -0.04 0.95 0.79 3iy2B1 TYR 194 H -0.02 0.39 0.21 -0.55 8.29 8.33 3iy2B1 TYR 194 HA -0.08 0.19 1.05 -0.75 4.56 4.96 3iy2B1 TYR 194 HB2 -0.13 0.10 0.09 -0.04 3.06 3.08 3iy2B1 TYR 194 HB3 -0.05 0.00 -0.10 -0.04 2.98 2.79 3iy2B1 TYR 194 HD2 -0.17 0.00 -0.22 -0.04 7.15 6.73 3iy2B1 TYR 194 HE2 -0.18 0.05 -0.11 -0.04 6.85 6.57 3iy2B1 TYR 195 H 0.22 0.68 0.34 -0.55 8.29 8.98 3iy2B1 TYR 195 HA 0.11 0.11 0.89 -0.75 4.56 4.91 3iy2B1 TYR 195 HB2 0.23 0.07 0.02 -0.04 3.06 3.34 3iy2B1 TYR 195 HB3 0.62 -0.02 0.02 -0.04 2.98 3.56 3iy2B1 TYR 195 HD2 -0.04 0.02 -0.22 -0.04 7.15 6.87 3iy2B1 TYR 195 HE2 -0.10 0.05 -0.28 -0.04 6.85 6.48 3iy2B1 CYS 196 H -0.19 0.17 0.25 -0.55 8.50 8.18 3iy2B1 CYS 196 HA -0.71 0.43 0.99 -0.75 4.58 4.54 3iy2B1 CYS 196 HB2 -0.88 -0.02 -0.10 -0.04 2.97 1.93 3iy2B1 CYS 196 HB3 -2.00 0.07 -0.00 -0.04 2.97 0.99 3iy2B1 THR 197 H -0.39 0.36 0.26 -0.55 8.28 7.96 3iy2B1 THR 197 HA 0.21 0.13 0.46 -0.75 4.39 4.44 3iy2B1 THR 197 HB -0.11 0.21 -0.48 -0.04 4.32 3.91 3iy2B1 THR 197 HG23 -1.29 0.02 -0.25 -0.04 1.22 -0.34 3iy2B1 ARG 198 H 0.25 0.47 0.19 -0.55 8.46 8.82 3iy2B1 ARG 198 HA 0.09 0.41 1.03 -0.75 4.34 5.11 3iy2B1 ARG 198 HB2 -0.13 -0.05 -0.15 -0.04 1.90 1.53 3iy2B1 ARG 198 HB3 -0.21 -0.08 0.04 -0.04 1.80 1.52 3iy2B1 ARG 198 HG2 -0.71 -0.03 -0.06 -0.04 1.67 0.83 3iy2B1 ARG 198 HG3 -0.60 -0.05 0.01 -0.04 1.67 0.98 3iy2B1 ARG 198 HD2 -0.10 0.32 0.10 -0.04 3.22 3.50 3iy2B1 ARG 198 HD3 -0.18 -0.11 -0.01 -0.04 3.22 2.89 3iy2B1 LYS 199 H 0.15 0.31 0.26 -0.55 8.42 8.58 3iy2B1 LYS 199 HA 0.11 0.15 0.76 -0.75 4.32 4.59 3iy2B1 LYS 199 HB2 0.62 -0.06 -0.20 -0.04 1.87 2.19 3iy2B1 LYS 199 HB3 0.36 -0.11 0.14 -0.04 1.79 2.13 3iy2B1 LYS 199 HG2 -0.32 0.21 -0.15 -0.04 1.46 1.15 3iy2B1 LYS 199 HG3 -0.38 -0.11 -0.11 -0.04 1.46 0.83 3iy2B1 LYS 199 HD2 -0.02 0.30 -0.20 -0.04 1.69 1.73 3iy2B1 LYS 199 HD3 -0.19 0.10 -0.01 -0.04 1.68 1.54 3iy2B1 LYS 199 HE2 -0.01 -0.07 -0.11 -0.04 2.99 2.76 3iy2B1 LYS 199 HE3 0.34 -0.23 -0.16 -0.04 2.99 2.89 3iy2B1 ASP 200 H 0.02 0.17 0.06 -0.55 8.40 8.10 3iy2B1 ASP 200 HA 0.02 0.02 0.60 -0.75 4.63 4.51 3iy2B1 ASP 200 HB2 0.01 0.00 -0.04 -0.04 2.71 2.64 3iy2B1 ASP 200 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 3iy2B1 TYR 201 H 0.28 0.09 0.14 -0.55 8.29 8.25 3iy2B1 TYR 201 HA 0.04 0.13 0.21 -0.75 4.56 4.19 3iy2B1 TYR 201 HB2 -0.08 -0.10 0.22 -0.04 3.06 3.05 3iy2B1 TYR 201 HB3 -0.11 0.07 0.06 -0.04 2.98 2.96 3iy2B1 TYR 201 HD2 -0.24 -0.03 0.08 -0.04 7.15 6.93 3iy2B1 TYR 201 HE2 -0.30 0.02 0.01 -0.04 6.85 6.53 3iy2B1 GLY 202 H 0.10 0.04 -0.00 -0.55 8.43 8.02 3iy2B1 GLY 202 HA2 0.02 0.19 0.46 -0.51 4.01 4.17 3iy2B1 GLY 202 HA3 0.02 -0.04 0.33 -0.51 4.01 3.80 3iy2B1 THR 203 H 0.02 0.36 -1.06 -0.55 8.28 7.06 3iy2B1 THR 203 HA -0.03 0.05 0.83 -0.75 4.39 4.49 3iy2B1 THR 203 HB -0.01 0.27 -0.01 -0.04 4.32 4.53 3iy2B1 THR 203 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.06 3iy2B1 GLU 204 H -0.06 0.03 0.09 -0.55 8.60 8.10 3iy2B1 GLU 204 HA -0.17 0.17 0.63 -0.75 4.29 4.18 3iy2B1 GLU 204 HB2 -0.09 -0.11 0.20 -0.04 2.09 2.05 3iy2B1 GLU 204 HB3 -0.13 0.01 0.07 -0.04 1.99 1.90 3iy2B1 GLU 204 HG2 -0.06 0.00 -0.03 -0.04 2.34 2.21 3iy2B1 GLU 204 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 3iy2B1 VAL 205 H -0.12 0.00 0.07 -0.55 8.24 7.64 3iy2B1 VAL 205 HA -0.52 0.10 0.28 -0.75 4.13 3.24 3iy2B1 VAL 205 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 3iy2B1 VAL 205 HG13 -0.11 0.00 0.01 -0.04 0.97 0.83 3iy2B1 VAL 205 HG23 -0.05 0.03 0.00 -0.04 0.95 0.90 3iy2B1 PHE 206 H 0.24 0.09 0.06 -0.55 8.34 8.17 3iy2B1 PHE 206 HA 0.01 0.19 0.20 -0.75 4.62 4.26 3iy2B1 PHE 206 HB2 0.17 -0.05 -0.02 -0.04 3.15 3.22 3iy2B1 PHE 206 HB3 0.12 0.01 -0.27 -0.04 3.06 2.88 3iy2B1 PHE 206 HD2 -0.02 0.00 -0.21 -0.04 7.28 7.01 3iy2B1 PHE 206 HE2 -0.41 -0.01 -0.16 -0.04 7.38 6.76 3iy2B1 PHE 206 HZ -0.46 0.00 -0.14 -0.04 7.32 6.67 3iy2B1 VAL 207 H 0.13 0.78 0.29 -0.55 8.24 8.90 3iy2B1 VAL 207 HA 0.09 0.05 0.78 -0.75 4.13 4.29 3iy2B1 VAL 207 HB 0.07 0.03 0.04 -0.04 2.12 2.21 3iy2B1 VAL 207 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 3iy2B1 VAL 207 HG23 0.02 0.05 0.12 -0.04 0.95 1.10 3iy2B1 TYR 208 H 0.14 0.12 0.18 -0.55 8.29 8.18 3iy2B1 TYR 208 HA 0.16 0.07 0.60 -0.75 4.56 4.64 3iy2B1 TYR 208 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 3iy2B1 TYR 208 HB3 -0.03 0.05 0.17 -0.04 2.98 3.13 3iy2B1 TYR 208 HD2 -0.11 -0.02 0.10 -0.04 7.15 7.09 3iy2B1 TYR 208 HE2 0.00 -0.06 -0.12 -0.04 6.85 6.64 3iy2B1 TRP 209 H 0.01 -0.35 0.41 -0.55 7.97 7.49 3iy2B1 TRP 209 HA 0.06 0.04 0.13 -0.75 4.62 4.09 3iy2B1 TRP 209 HB2 0.03 -0.02 0.25 -0.04 3.23 3.45 3iy2B1 TRP 209 HB3 0.01 0.19 0.46 -0.04 3.23 3.86 3iy2B1 TRP 209 HD1 -0.15 0.21 -0.28 -0.04 7.22 6.96 3iy2B1 TRP 209 HE1 -0.20 -0.23 -0.37 -0.04 10.20 9.35 3iy2B1 TRP 209 HE3 0.02 0.03 0.04 -0.04 7.59 7.64 3iy2B1 TRP 209 HZ2 -0.18 -0.03 -0.27 -0.04 7.44 6.91 3iy2B1 TRP 209 HZ3 0.00 0.36 -0.22 -0.04 7.13 7.22 3iy2B1 TRP 209 HH2 -0.06 0.01 -0.40 -0.04 7.19 6.70 3iy2B1 GLY 210 H -0.01 -0.25 0.37 -0.55 8.43 7.99 3iy2B1 GLY 210 HA2 -0.22 0.25 0.96 -0.51 4.01 4.49 3iy2B1 GLY 210 HA3 -0.17 -0.04 0.49 -0.51 4.01 3.78 3iy2B1 GLN 211 H 0.03 0.23 0.26 -0.55 8.47 8.45 3iy2B1 GLN 211 HA 0.13 0.19 0.87 -0.75 4.36 4.79 3iy2B1 GLN 211 HB2 0.07 0.01 0.04 -0.04 2.15 2.23 3iy2B1 GLN 211 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3iy2B1 GLN 211 HG2 0.06 -0.02 0.17 -0.04 2.40 2.57 3iy2B1 GLN 211 HG3 0.07 0.00 0.10 -0.04 2.39 2.53 3iy2B1 GLN 211 HE21 0.04 -0.01 0.01 -0.04 6.97 6.97 3iy2B1 GLN 211 HE22 0.06 0.01 -0.00 -0.04 7.69 7.72 3iy2B1 GLY 212 H 0.10 -0.01 0.05 -0.55 8.43 8.03 3iy2B1 GLY 212 HA2 -0.42 0.13 0.20 -0.51 4.01 3.40 3iy2B1 GLY 212 HA3 -0.13 0.13 0.81 -0.51 4.01 4.31 3iy2B1 THR 213 H -0.14 0.01 0.03 -0.55 8.28 7.63 3iy2B1 THR 213 HA -0.03 -0.01 0.42 -0.75 4.39 4.02 3iy2B1 THR 213 HB -0.00 0.39 0.46 -0.04 4.32 5.12 3iy2B1 THR 213 HG23 0.00 0.08 -0.04 -0.04 1.22 1.22 3iy2B1 LEU 214 H -0.03 0.15 0.16 -0.55 8.37 8.11 3iy2B1 LEU 214 HA -0.00 0.15 0.64 -0.75 4.35 4.39 3iy2B1 LEU 214 HB2 -0.02 -0.03 0.11 -0.04 1.64 1.66 3iy2B1 LEU 214 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.69 3iy2B1 LEU 214 HG -0.01 0.09 -0.37 -0.04 1.64 1.31 3iy2B1 LEU 214 HD13 -0.01 0.02 -0.22 -0.04 0.93 0.68 3iy2B1 LEU 214 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3iy2B1 VAL 215 H 0.05 0.63 0.45 -0.55 8.24 8.83 3iy2B1 VAL 215 HA -0.07 0.09 0.98 -0.75 4.13 4.37 3iy2B1 VAL 215 HB -0.04 0.08 0.18 -0.04 2.12 2.29 3iy2B1 VAL 215 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.50 3iy2B1 VAL 215 HG23 -0.36 0.01 -0.10 -0.04 0.95 0.46 3iy2B1 THR 216 H -0.04 0.87 0.26 -0.55 8.28 8.82 3iy2B1 THR 216 HA -0.00 0.10 0.94 -0.75 4.39 4.68 3iy2B1 THR 216 HB -0.02 -0.05 0.07 -0.04 4.32 4.27 3iy2B1 THR 216 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 3iy2B1 VAL 217 H -0.00 0.16 0.08 -0.55 8.24 7.92 3iy2B1 VAL 217 HA -0.03 0.37 0.89 -0.75 4.13 4.61 3iy2B1 VAL 217 HB -0.01 -0.04 0.14 -0.04 2.12 2.17 3iy2B1 VAL 217 HG13 -0.02 -0.02 -0.58 -0.04 0.97 0.30 3iy2B1 VAL 217 HG23 -0.03 0.03 -0.25 -0.04 0.95 0.66 3iy2B1 SER 218 H -0.02 0.57 0.13 -0.55 8.46 8.60 3iy2B1 SER 218 HA -0.01 0.17 0.56 -0.75 4.49 4.46 3iy2B1 SER 218 HB2 -0.01 0.06 -0.27 -0.04 3.95 3.69 3iy2B1 SER 218 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.81