============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 8 1.040 16.318 -9.161 -10.506 -99.200 -91.000 TRP6 8 1.020 18.562 -8.379 -10.784 -99.200 -91.000 TYR 17 0.840 26.778 -15.271 -18.940 -99.200 -91.000 HIS 20 0.900 29.685 -13.582 -11.755 -99.200 -91.000 TRP 27 1.040 28.577 -10.136 -6.939 -99.200 -91.000 TRP6 27 1.020 27.406 -10.652 -8.961 -99.200 -91.000 HIS 45 0.900 18.221 -12.024 -11.180 -99.200 -91.000 TRP 46 1.040 25.722 -15.019 -10.226 -99.200 -91.000 TRP6 46 1.020 25.578 -14.545 -12.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1idyA1 MET 140 HA 0.00 -0.01 0.18 -0.75 4.52 3.94 1idyA1 MET 140 HB2 0.00 0.01 0.03 -0.04 2.15 2.15 1idyA1 MET 140 HB3 0.00 -0.15 0.05 -0.04 2.03 1.89 1idyA1 MET 140 HG2 0.00 0.03 -0.08 -0.04 2.63 2.54 1idyA1 MET 140 HG3 0.00 -0.01 -0.07 -0.04 2.56 2.45 1idyA1 MET 140 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.95 1idyA1 GLU 141 H 0.00 0.07 0.03 -0.55 8.60 8.16 1idyA1 GLU 141 HA 0.01 -0.08 0.40 -0.75 4.29 3.85 1idyA1 GLU 141 HB2 0.00 -0.02 -0.14 -0.04 2.09 1.89 1idyA1 GLU 141 HB3 0.00 0.17 0.18 -0.04 1.99 2.31 1idyA1 GLU 141 HG2 0.01 0.11 -0.11 -0.04 2.34 2.30 1idyA1 GLU 141 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1idyA1 VAL 142 H 0.01 0.03 0.08 -0.55 8.24 7.81 1idyA1 VAL 142 HA 0.01 0.07 0.35 -0.75 4.13 3.80 1idyA1 VAL 142 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 1idyA1 VAL 142 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1idyA1 VAL 142 HG23 0.01 0.00 0.01 -0.04 0.95 0.93 1idyA1 LYS 143 H 0.02 0.10 0.11 -0.55 8.42 8.09 1idyA1 LYS 143 HA 0.02 0.10 0.44 -0.75 4.32 4.13 1idyA1 LYS 143 HB2 0.02 0.03 0.15 -0.04 1.87 2.02 1idyA1 LYS 143 HB3 0.02 -0.03 0.20 -0.04 1.79 1.94 1idyA1 LYS 143 HG2 0.05 0.03 -0.18 -0.04 1.46 1.32 1idyA1 LYS 143 HG3 0.03 0.02 0.01 -0.04 1.46 1.49 1idyA1 LYS 143 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 1idyA1 LYS 143 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1idyA1 LYS 143 HE2 0.07 -0.01 -0.07 -0.04 2.99 2.94 1idyA1 LYS 143 HE3 0.05 0.00 -0.03 -0.04 2.99 2.98 1idyA1 LYS 144 H 0.03 0.30 0.31 -0.55 8.42 8.52 1idyA1 LYS 144 HA 0.04 0.11 0.59 -0.75 4.32 4.30 1idyA1 LYS 144 HB2 0.04 -0.02 0.00 -0.04 1.87 1.85 1idyA1 LYS 144 HB3 0.03 0.06 0.00 -0.04 1.79 1.84 1idyA1 LYS 144 HG2 0.03 0.01 0.08 -0.04 1.46 1.54 1idyA1 LYS 144 HG3 0.05 -0.04 -0.39 -0.04 1.46 1.04 1idyA1 LYS 144 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 1idyA1 LYS 144 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.61 1idyA1 LYS 144 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1idyA1 LYS 144 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1idyA1 THR 145 H 0.07 0.17 0.08 -0.55 8.28 8.05 1idyA1 THR 145 HA 0.22 0.08 0.45 -0.75 4.39 4.39 1idyA1 THR 145 HB 0.12 0.02 0.23 -0.04 4.32 4.65 1idyA1 THR 145 HG23 0.22 -0.02 0.00 -0.04 1.22 1.39 1idyA1 SER 146 H 0.15 0.41 0.22 -0.55 8.46 8.70 1idyA1 SER 146 HA 0.08 0.11 0.38 -0.75 4.49 4.30 1idyA1 SER 146 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 1idyA1 SER 146 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 1idyA1 TRP 147 H 0.34 0.42 -0.70 -0.55 7.97 7.49 1idyA1 TRP 147 HA -0.10 0.08 0.72 -0.75 4.62 4.57 1idyA1 TRP 147 HB2 -0.07 0.05 0.00 -0.04 3.23 3.17 1idyA1 TRP 147 HB3 -0.21 0.02 -0.07 -0.04 3.23 2.93 1idyA1 TRP 147 HD1 -0.13 -0.11 -0.22 -0.04 7.22 6.73 1idyA1 TRP 147 HE1 -0.12 0.01 -0.09 -0.04 10.20 9.95 1idyA1 TRP 147 HE3 -0.20 -0.06 -0.12 -0.04 7.59 7.18 1idyA1 TRP 147 HZ2 -0.08 -0.06 -0.32 -0.04 7.44 6.94 1idyA1 TRP 147 HZ3 0.05 0.04 -0.13 -0.04 7.13 7.04 1idyA1 TRP 147 HH2 -0.02 0.00 -0.09 -0.04 7.19 7.05 1idyA1 THR 148 H 0.02 0.11 0.17 -0.55 8.28 8.03 1idyA1 THR 148 HA 0.08 0.23 0.65 -0.75 4.39 4.60 1idyA1 THR 148 HB 0.04 -0.05 0.14 -0.04 4.32 4.42 1idyA1 THR 148 HG23 -0.02 0.07 0.02 -0.04 1.22 1.24 1idyA1 GLU 149 H 0.08 0.23 0.18 -0.55 8.60 8.54 1idyA1 GLU 149 HA 0.13 0.14 0.39 -0.75 4.29 4.20 1idyA1 GLU 149 HB2 0.06 0.06 0.16 -0.04 2.09 2.33 1idyA1 GLU 149 HB3 0.06 0.01 0.05 -0.04 1.99 2.06 1idyA1 GLU 149 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 1idyA1 GLU 149 HG3 0.06 0.05 0.06 -0.04 2.34 2.46 1idyA1 GLU 150 H 0.08 0.07 -0.17 -0.55 8.60 8.03 1idyA1 GLU 150 HA 0.09 0.11 0.40 -0.75 4.29 4.14 1idyA1 GLU 150 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 1idyA1 GLU 150 HB3 0.05 0.09 0.00 -0.04 1.99 2.10 1idyA1 GLU 150 HG2 0.05 0.06 0.03 -0.04 2.34 2.43 1idyA1 GLU 150 HG3 0.05 -0.08 0.06 -0.04 2.34 2.33 1idyA1 GLU 151 H 0.11 0.04 -0.22 -0.55 8.60 7.98 1idyA1 GLU 151 HA 0.14 0.10 0.37 -0.75 4.29 4.15 1idyA1 GLU 151 HB2 0.21 0.05 0.16 -0.04 2.09 2.48 1idyA1 GLU 151 HB3 0.26 0.05 -0.02 -0.04 1.99 2.25 1idyA1 GLU 151 HG2 -0.08 0.10 0.05 -0.04 2.34 2.38 1idyA1 GLU 151 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 1idyA1 ASP 152 H 0.32 0.47 -0.20 -0.55 8.40 8.45 1idyA1 ASP 152 HA 0.43 0.01 0.34 -0.75 4.63 4.65 1idyA1 ASP 152 HB2 0.40 0.01 0.02 -0.04 2.71 3.10 1idyA1 ASP 152 HB3 0.22 0.10 0.11 -0.04 2.70 3.09 1idyA1 ARG 153 H 0.19 0.53 -0.25 -0.55 8.46 8.38 1idyA1 ARG 153 HA 0.18 0.01 0.40 -0.75 4.34 4.17 1idyA1 ARG 153 HB2 0.12 0.13 0.25 -0.04 1.90 2.36 1idyA1 ARG 153 HB3 0.12 0.00 0.08 -0.04 1.80 1.96 1idyA1 ARG 153 HG2 0.11 -0.03 0.04 -0.04 1.67 1.75 1idyA1 ARG 153 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 1idyA1 ARG 153 HD2 0.08 0.00 -0.01 -0.04 3.22 3.24 1idyA1 ARG 153 HD3 0.06 -0.00 -0.01 -0.04 3.22 3.22 1idyA1 ILE 154 H 0.17 0.64 0.00 -0.55 8.25 8.52 1idyA1 ILE 154 HA 0.14 -0.01 0.40 -0.75 4.18 3.95 1idyA1 ILE 154 HB 0.15 0.11 0.12 -0.04 1.89 2.22 1idyA1 ILE 154 HG12 0.11 0.07 0.10 -0.04 1.49 1.73 1idyA1 ILE 154 HG13 0.08 -0.01 -0.01 -0.04 1.21 1.24 1idyA1 ILE 154 HG23 0.09 -0.00 -0.07 -0.04 0.93 0.91 1idyA1 ILE 154 HD13 0.07 -0.01 0.01 -0.04 0.88 0.91 1idyA1 LEU 155 H 0.29 0.58 -0.28 -0.55 8.37 8.40 1idyA1 LEU 155 HA 0.24 -0.01 0.36 -0.75 4.35 4.19 1idyA1 LEU 155 HB2 0.45 0.11 0.06 -0.04 1.64 2.21 1idyA1 LEU 155 HB3 0.48 0.10 0.15 -0.04 1.64 2.33 1idyA1 LEU 155 HG 0.24 -0.02 -0.13 -0.04 1.64 1.68 1idyA1 LEU 155 HD13 0.38 -0.02 -0.03 -0.04 0.93 1.22 1idyA1 LEU 155 HD23 0.31 -0.00 -0.06 -0.04 0.89 1.09 1idyA1 TYR 156 H 0.49 0.69 -0.02 -0.55 8.29 8.89 1idyA1 TYR 156 HA 0.44 -0.00 0.42 -0.75 4.56 4.67 1idyA1 TYR 156 HB2 0.49 -0.03 0.10 -0.04 3.06 3.58 1idyA1 TYR 156 HB3 0.26 0.15 0.20 -0.04 2.98 3.55 1idyA1 TYR 156 HD2 0.25 0.02 -0.07 -0.04 7.15 7.32 1idyA1 TYR 156 HE2 0.11 -0.00 -0.05 -0.04 6.85 6.87 1idyA1 GLN 157 H 0.32 0.63 -0.07 -0.55 8.47 8.80 1idyA1 GLN 157 HA 0.00 0.01 0.39 -0.75 4.36 4.01 1idyA1 GLN 157 HB2 0.13 0.06 0.19 -0.04 2.15 2.48 1idyA1 GLN 157 HB3 0.07 -0.04 0.01 -0.04 2.02 2.01 1idyA1 GLN 157 HG2 0.18 -0.04 0.03 -0.04 2.40 2.53 1idyA1 GLN 157 HG3 0.33 0.09 0.08 -0.04 2.39 2.85 1idyA1 GLN 157 HE21 0.08 0.00 -0.02 -0.04 6.97 6.99 1idyA1 GLN 157 HE22 0.08 -0.03 -0.04 -0.04 7.69 7.66 1idyA1 ALA 158 H 0.05 0.72 -0.10 -0.55 8.40 8.53 1idyA1 ALA 158 HA -0.06 -0.05 0.45 -0.75 4.34 3.93 1idyA1 ALA 158 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1idyA1 HIS 159 H -0.10 0.61 -0.14 -0.55 8.41 8.24 1idyA1 HIS 159 HA -0.66 0.08 0.31 -0.75 4.63 3.61 1idyA1 HIS 159 HB2 -0.84 0.12 0.12 -0.04 3.26 2.62 1idyA1 HIS 159 HB3 -0.44 0.09 0.11 -0.04 3.20 2.92 1idyA1 HIS 159 HD2 -2.37 -0.05 -0.02 -0.04 6.97 4.49 1idyA1 HIS 159 HE1 0.17 0.00 -0.06 -0.04 7.75 7.82 1idyA1 LYS 160 H -0.24 0.41 -0.27 -0.55 8.42 7.77 1idyA1 LYS 160 HA -0.28 0.07 0.63 -0.75 4.32 3.99 1idyA1 LYS 160 HB2 -0.14 -0.04 0.04 -0.04 1.87 1.69 1idyA1 LYS 160 HB3 -0.20 -0.04 0.03 -0.04 1.79 1.54 1idyA1 LYS 160 HG2 -0.33 0.22 0.15 -0.04 1.46 1.46 1idyA1 LYS 160 HG3 -0.16 0.02 -0.12 -0.04 1.46 1.16 1idyA1 LYS 160 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 1idyA1 LYS 160 HD3 -0.54 -0.02 -0.02 -0.04 1.68 1.05 1idyA1 LYS 160 HE2 -0.17 -0.01 -0.03 -0.04 2.99 2.74 1idyA1 LYS 160 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1idyA1 ARG 161 H -0.16 0.40 -0.03 -0.55 8.46 8.12 1idyA1 ARG 161 HA -0.09 0.04 0.49 -0.75 4.34 4.02 1idyA1 ARG 161 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1idyA1 ARG 161 HB3 -0.07 -0.09 0.19 -0.04 1.80 1.79 1idyA1 ARG 161 HG2 -0.05 0.01 -0.19 -0.04 1.67 1.39 1idyA1 ARG 161 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.59 1idyA1 ARG 161 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.13 1idyA1 ARG 161 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.08 1idyA1 LEU 162 H -0.14 0.44 0.17 -0.55 8.37 8.29 1idyA1 LEU 162 HA -0.11 0.04 0.54 -0.75 4.35 4.07 1idyA1 LEU 162 HB2 -0.15 0.16 0.14 -0.04 1.64 1.75 1idyA1 LEU 162 HB3 -0.13 -0.11 -0.05 -0.04 1.64 1.31 1idyA1 LEU 162 HG -0.06 -0.04 -0.02 -0.04 1.64 1.49 1idyA1 LEU 162 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.82 1idyA1 LEU 162 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 1idyA1 GLY 163 H -0.31 0.39 -0.09 -0.55 8.43 7.88 1idyA1 GLY 163 HA2 -0.38 0.18 0.27 -0.51 4.01 3.57 1idyA1 GLY 163 HA3 -0.27 0.09 0.79 -0.51 4.01 4.11 1idyA1 ASN 164 H -0.41 0.18 0.10 -0.55 8.53 7.86 1idyA1 ASN 164 HA -1.12 0.15 0.53 -0.75 4.76 3.56 1idyA1 ASN 164 HB2 -0.35 -0.04 0.22 -0.04 2.88 2.67 1idyA1 ASN 164 HB3 -0.40 0.08 0.13 -0.04 2.79 2.55 1idyA1 ASN 164 HD21 -0.13 -0.09 0.10 -0.04 7.03 6.87 1idyA1 ASN 164 HD22 -0.09 0.03 -0.01 -0.04 7.74 7.63 1idyA1 ARG 165 H -0.42 0.44 -1.14 -0.55 8.46 6.78 1idyA1 ARG 165 HA -0.14 0.12 0.52 -0.75 4.34 4.09 1idyA1 ARG 165 HB2 -0.15 0.06 -0.00 -0.04 1.90 1.77 1idyA1 ARG 165 HB3 -0.08 -0.07 0.08 -0.04 1.80 1.69 1idyA1 ARG 165 HG2 -0.12 0.00 -0.11 -0.04 1.67 1.40 1idyA1 ARG 165 HG3 -0.21 -0.03 -0.28 -0.04 1.67 1.12 1idyA1 ARG 165 HD2 -0.11 -0.03 -0.09 -0.04 3.22 2.96 1idyA1 ARG 165 HD3 -0.08 -0.05 -0.03 -0.04 3.22 3.02 1idyA1 TRP 166 H -0.24 0.58 -0.33 -0.55 7.97 7.43 1idyA1 TRP 166 HA -0.03 0.09 0.25 -0.75 4.62 4.17 1idyA1 TRP 166 HB2 -0.01 -0.01 0.10 -0.04 3.23 3.26 1idyA1 TRP 166 HB3 -0.00 -0.02 -0.01 -0.04 3.23 3.16 1idyA1 TRP 166 HD1 -0.01 0.01 0.05 -0.04 7.22 7.24 1idyA1 TRP 166 HE1 -0.01 0.03 0.02 -0.04 10.20 10.20 1idyA1 TRP 166 HE3 -0.08 -0.05 -0.05 -0.04 7.59 7.38 1idyA1 TRP 166 HZ2 -0.99 0.03 -0.04 -0.04 7.44 6.40 1idyA1 TRP 166 HZ3 -0.36 0.03 -0.06 -0.04 7.13 6.70 1idyA1 TRP 166 HH2 -2.46 0.02 -0.07 -0.04 7.19 4.64 1idyA1 ALA 167 H 0.16 0.12 -0.26 -0.55 8.40 7.87 1idyA1 ALA 167 HA 0.11 0.05 0.35 -0.75 4.34 4.09 1idyA1 ALA 167 HB3 0.06 0.02 0.03 -0.04 1.41 1.47 1idyA1 GLU 168 H 0.03 0.21 -0.27 -0.55 8.60 8.02 1idyA1 GLU 168 HA 0.02 0.10 0.53 -0.75 4.29 4.19 1idyA1 GLU 168 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 1idyA1 GLU 168 HB3 -0.03 0.10 0.07 -0.04 1.99 2.08 1idyA1 GLU 168 HG2 -0.02 0.02 -0.17 -0.04 2.34 2.13 1idyA1 GLU 168 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1idyA1 ILE 169 H 0.05 0.54 -0.08 -0.55 8.25 8.21 1idyA1 ILE 169 HA 0.03 0.04 0.36 -0.75 4.18 3.86 1idyA1 ILE 169 HB 0.23 0.03 0.05 -0.04 1.89 2.17 1idyA1 ILE 169 HG12 -0.06 -0.02 -0.09 -0.04 1.49 1.27 1idyA1 ILE 169 HG13 -0.10 0.08 -0.18 -0.04 1.21 0.97 1idyA1 ILE 169 HG23 0.19 0.00 -0.12 -0.04 0.93 0.96 1idyA1 ILE 169 HD13 -0.34 0.06 -0.18 -0.04 0.88 0.39 1idyA1 ALA 170 H 0.12 0.46 -0.35 -0.55 8.40 8.08 1idyA1 ALA 170 HA 0.09 0.15 0.32 -0.75 4.34 4.15 1idyA1 ALA 170 HB3 0.08 0.03 0.01 -0.04 1.41 1.48 1idyA1 LYS 171 H 0.04 0.37 -0.68 -0.55 8.42 7.60 1idyA1 LYS 171 HA 0.02 -0.01 0.36 -0.75 4.32 3.94 1idyA1 LYS 171 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 1idyA1 LYS 171 HB3 0.02 0.08 0.08 -0.04 1.79 1.92 1idyA1 LYS 171 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1idyA1 LYS 171 HG3 0.01 -0.04 0.07 -0.04 1.46 1.47 1idyA1 LYS 171 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 1idyA1 LYS 171 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1idyA1 LYS 171 HE2 0.00 0.11 0.02 -0.04 2.99 3.09 1idyA1 LYS 171 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1idyA1 LEU 172 H 0.04 0.37 -0.31 -0.55 8.37 7.92 1idyA1 LEU 172 HA 0.02 0.08 0.65 -0.75 4.35 4.34 1idyA1 LEU 172 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 1idyA1 LEU 172 HB3 0.03 -0.07 0.07 -0.04 1.64 1.63 1idyA1 LEU 172 HG 0.02 0.03 0.01 -0.04 1.64 1.66 1idyA1 LEU 172 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1idyA1 LEU 172 HD23 0.01 0.00 -0.10 -0.04 0.89 0.77 1idyA1 LEU 173 H 0.05 0.19 -0.20 -0.55 8.37 7.87 1idyA1 LEU 173 HA 0.01 0.14 0.85 -0.75 4.35 4.59 1idyA1 LEU 173 HB2 0.11 -0.02 0.07 -0.04 1.64 1.76 1idyA1 LEU 173 HB3 0.04 -0.07 0.10 -0.04 1.64 1.67 1idyA1 LEU 173 HG 0.09 -0.02 -0.35 -0.04 1.64 1.32 1idyA1 LEU 173 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.98 1idyA1 LEU 173 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1idyA1 PRO 174 HA -0.00 0.14 0.40 -0.51 4.44 4.46 1idyA1 PRO 174 HB2 -0.02 -0.05 -0.03 -0.04 2.28 2.14 1idyA1 PRO 174 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1idyA1 PRO 174 HG2 -0.02 -0.04 0.00 -0.04 2.03 1.93 1idyA1 PRO 174 HG3 -0.01 0.09 -0.01 -0.04 2.03 2.07 1idyA1 PRO 174 HD2 -0.01 0.06 0.07 -0.04 3.68 3.76 1idyA1 PRO 174 HD3 0.01 0.22 -0.63 -0.04 3.65 3.20 1idyA1 GLY 175 H -0.02 0.14 0.04 -0.55 8.43 8.04 1idyA1 GLY 175 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.80 1idyA1 GLY 175 HA3 -0.08 0.12 0.50 -0.51 4.01 4.04 1idyA1 ARG 176 H -0.09 0.62 -0.60 -0.55 8.46 7.84 1idyA1 ARG 176 HA -0.07 -0.06 0.45 -0.75 4.34 3.90 1idyA1 ARG 176 HB2 0.00 0.20 0.09 -0.04 1.90 2.15 1idyA1 ARG 176 HB3 0.07 -0.08 -0.03 -0.04 1.80 1.72 1idyA1 ARG 176 HG2 -0.29 0.17 0.02 -0.04 1.67 1.53 1idyA1 ARG 176 HG3 -0.57 -0.05 -0.01 -0.04 1.67 1.01 1idyA1 ARG 176 HD2 -0.84 -0.04 -0.06 -0.04 3.22 2.24 1idyA1 ARG 176 HD3 -0.42 -0.01 -0.09 -0.04 3.22 2.65 1idyA1 THR 177 H 0.02 0.10 0.24 -0.55 8.28 8.09 1idyA1 THR 177 HA 0.03 0.20 0.50 -0.75 4.39 4.36 1idyA1 THR 177 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1idyA1 THR 177 HG23 0.01 0.09 0.06 -0.04 1.22 1.34 1idyA1 ASP 178 H 0.02 0.21 0.14 -0.55 8.40 8.23 1idyA1 ASP 178 HA -0.05 0.14 0.34 -0.75 4.63 4.30 1idyA1 ASP 178 HB2 0.02 0.02 0.03 -0.04 2.71 2.74 1idyA1 ASP 178 HB3 0.04 0.07 0.11 -0.04 2.70 2.88 1idyA1 ASN 179 H -0.02 0.12 -0.08 -0.55 8.53 8.01 1idyA1 ASN 179 HA -0.07 0.10 0.36 -0.75 4.76 4.40 1idyA1 ASN 179 HB2 -0.01 0.08 0.01 -0.04 2.88 2.93 1idyA1 ASN 179 HB3 -0.01 0.04 0.09 -0.04 2.79 2.87 1idyA1 ASN 179 HD21 0.00 -0.01 0.07 -0.04 7.03 7.05 1idyA1 ASN 179 HD22 0.01 0.07 0.03 -0.04 7.74 7.81 1idyA1 ALA 180 H 0.03 0.04 -0.40 -0.55 8.40 7.53 1idyA1 ALA 180 HA 0.09 0.10 0.42 -0.75 4.34 4.19 1idyA1 ALA 180 HB3 0.18 0.04 0.06 -0.04 1.41 1.65 1idyA1 ILE 181 H 0.03 0.61 -0.17 -0.55 8.25 8.17 1idyA1 ILE 181 HA 0.09 0.03 0.36 -0.75 4.18 3.91 1idyA1 ILE 181 HB -0.24 0.06 0.15 -0.04 1.89 1.82 1idyA1 ILE 181 HG12 0.38 -0.03 -0.06 -0.04 1.49 1.74 1idyA1 ILE 181 HG13 0.31 -0.06 -0.14 -0.04 1.21 1.28 1idyA1 ILE 181 HG23 -0.78 -0.02 -0.15 -0.04 0.93 -0.05 1idyA1 ILE 181 HD13 0.14 0.01 -0.25 -0.04 0.88 0.74 1idyA1 LYS 182 H -0.39 0.72 -0.04 -0.55 8.42 8.15 1idyA1 LYS 182 HA -0.52 0.03 0.42 -0.75 4.32 3.50 1idyA1 LYS 182 HB2 -0.26 0.09 0.14 -0.04 1.87 1.79 1idyA1 LYS 182 HB3 -0.17 0.01 -0.03 -0.04 1.79 1.56 1idyA1 LYS 182 HG2 -0.34 0.01 0.02 -0.04 1.46 1.11 1idyA1 LYS 182 HG3 -1.55 -0.05 0.01 -0.04 1.46 -0.17 1idyA1 LYS 182 HD2 -0.25 -0.03 -0.02 -0.04 1.69 1.35 1idyA1 LYS 182 HD3 -0.38 0.06 -0.11 -0.04 1.68 1.21 1idyA1 LYS 182 HE2 -0.11 0.03 -0.06 -0.04 2.99 2.81 1idyA1 LYS 182 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.91 1idyA1 ASN 183 H -0.11 0.52 -0.24 -0.55 8.53 8.16 1idyA1 ASN 183 HA -0.06 0.03 0.40 -0.75 4.76 4.38 1idyA1 ASN 183 HB2 -0.02 0.03 0.13 -0.04 2.88 2.97 1idyA1 ASN 183 HB3 0.00 0.05 0.20 -0.04 2.79 3.00 1idyA1 ASN 183 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1idyA1 ASN 183 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1idyA1 HIS 184 H -0.10 0.58 -0.27 -0.55 8.41 8.07 1idyA1 HIS 184 HA -0.38 0.01 0.43 -0.75 4.63 3.93 1idyA1 HIS 184 HB2 -0.95 0.06 0.10 -0.04 3.26 2.43 1idyA1 HIS 184 HB3 -0.91 0.16 0.15 -0.04 3.20 2.57 1idyA1 HIS 184 HD2 -0.73 0.00 0.02 -0.04 6.97 6.22 1idyA1 HIS 184 HE1 -0.10 -0.03 -0.06 -0.04 7.75 7.52 1idyA1 TRP 185 H -0.10 0.58 -0.13 -0.55 7.97 7.77 1idyA1 TRP 185 HA -0.31 -0.06 0.39 -0.75 4.62 3.89 1idyA1 TRP 185 HB2 -0.40 0.08 0.08 -0.04 3.23 2.95 1idyA1 TRP 185 HB3 -0.28 0.06 0.13 -0.04 3.23 3.10 1idyA1 TRP 185 HD1 0.08 0.03 -0.11 -0.04 7.22 7.17 1idyA1 TRP 185 HE1 -0.10 0.02 -0.05 -0.04 10.20 10.03 1idyA1 TRP 185 HE3 -0.01 -0.01 -0.04 -0.04 7.59 7.49 1idyA1 TRP 185 HZ2 0.00 0.03 -0.04 -0.04 7.44 7.39 1idyA1 TRP 185 HZ3 0.20 -0.01 -0.09 -0.04 7.13 7.18 1idyA1 TRP 185 HH2 0.27 0.01 0.02 -0.04 7.19 7.46 1idyA1 ASN 186 H -0.06 0.63 -0.20 -0.55 8.53 8.35 1idyA1 ASN 186 HA -0.15 0.04 0.42 -0.75 4.76 4.31 1idyA1 ASN 186 HB2 0.00 -0.04 0.06 -0.04 2.88 2.86 1idyA1 ASN 186 HB3 -0.06 0.04 0.08 -0.04 2.79 2.80 1idyA1 ASN 186 HD21 -0.06 0.02 -0.28 -0.04 7.03 6.66 1idyA1 ASN 186 HD22 -0.04 -0.02 -0.09 -0.04 7.74 7.54 1idyA1 SER 187 H -0.18 0.45 -0.15 -0.55 8.46 8.04 1idyA1 SER 187 HA -0.13 0.09 0.38 -0.75 4.49 4.08 1idyA1 SER 187 HB2 -0.09 -0.00 0.10 -0.04 3.95 3.91 1idyA1 SER 187 HB3 -0.17 -0.03 0.12 -0.04 3.93 3.81 1idyA1 THR 188 H -0.41 0.51 -0.11 -0.55 8.28 7.73 1idyA1 THR 188 HA -0.25 0.10 0.55 -0.75 4.39 4.03 1idyA1 THR 188 HB -0.82 -0.06 0.16 -0.04 4.32 3.56 1idyA1 THR 188 HG23 -0.22 -0.02 -0.06 -0.04 1.22 0.88 1idyA1 MET 189 H -0.58 0.18 0.06 -0.55 8.47 7.58 1idyA1 MET 189 HA -0.40 0.03 0.40 -0.75 4.52 3.80 1idyA1 MET 189 HB2 -1.28 0.09 0.26 -0.04 2.15 1.19 1idyA1 MET 189 HB3 -1.26 0.00 0.04 -0.04 2.03 0.77 1idyA1 MET 189 HG2 -0.38 -0.05 0.01 -0.04 2.63 2.18 1idyA1 MET 189 HG3 -0.58 -0.03 0.03 -0.04 2.56 1.94 1idyA1 MET 189 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 1idyA1 ARG 190 H -0.70 0.67 0.08 -0.55 8.46 7.96 1idyA1 ARG 190 HA -0.26 0.04 0.39 -0.75 4.34 3.76 1idyA1 ARG 190 HB2 -0.30 0.07 0.15 -0.04 1.90 1.78 1idyA1 ARG 190 HB3 -0.14 -0.06 0.12 -0.04 1.80 1.68 1idyA1 ARG 190 HG2 -0.18 -0.01 -0.05 -0.04 1.67 1.39 1idyA1 ARG 190 HG3 -0.75 -0.03 -0.03 -0.04 1.67 0.82 1idyA1 ARG 190 HD2 0.24 -0.03 -0.04 -0.04 3.22 3.35 1idyA1 ARG 190 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.12 1idyA1 ARG 191 H -0.23 0.51 -0.92 -0.55 8.46 7.27 1idyA1 ARG 191 HA -0.13 0.16 0.34 -0.75 4.34 3.95 1idyA1 ARG 191 HB2 -0.10 -0.12 0.08 -0.04 1.90 1.71 1idyA1 ARG 191 HB3 -0.16 0.27 0.05 -0.04 1.80 1.92 1idyA1 ARG 191 HG2 -0.15 0.09 0.12 -0.04 1.67 1.69 1idyA1 ARG 191 HG3 -0.10 -0.09 -0.09 -0.04 1.67 1.35 1idyA1 ARG 191 HD2 -0.09 -0.11 0.04 -0.04 3.22 3.02 1idyA1 ARG 191 HD3 -0.13 0.20 0.13 -0.04 3.22 3.39 1idyA1 LYS 192 H -0.11 0.17 -0.31 -0.55 8.42 7.61 1idyA1 LYS 192 HA -0.06 0.10 0.54 -0.75 4.32 4.14 1idyA1 LYS 192 HB2 -0.06 0.01 -0.28 -0.04 1.87 1.50 1idyA1 LYS 192 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 1idyA1 LYS 192 HG2 -0.04 0.10 0.11 -0.04 1.46 1.58 1idyA1 LYS 192 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.32 1idyA1 LYS 192 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.61 1idyA1 LYS 192 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.58 1idyA1 LYS 192 HE2 -0.03 -0.02 -0.39 -0.04 2.99 2.50 1idyA1 LYS 192 HE3 -0.02 -0.01 -0.14 -0.04 2.99 2.78 1idyA1 VAL 193 H -0.04 0.24 -0.04 -0.55 8.24 7.85 1idyA1 VAL 193 HA -0.03 0.23 0.65 -0.75 4.13 4.22 1idyA1 VAL 193 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1idyA1 VAL 193 HG13 0.01 0.00 0.03 -0.04 0.97 0.96 1idyA1 VAL 193 HG23 -0.04 0.04 -0.12 -0.04 0.95 0.78