============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 13 0.840 -5.584 -11.328 1.380 -99.200 -91.000 PHE 30 1.000 4.452 6.340 0.499 -99.200 -91.000 PHE 52 1.000 -2.429 -9.471 -2.773 -99.200 -91.000 TRP 63 1.040 -1.992 4.605 2.619 -99.200 -91.000 TRP6 63 1.020 0.295 4.031 2.685 -99.200 -91.000 TYR 65 0.840 1.655 9.451 5.059 -99.200 -91.000 PHE 80 1.000 -2.263 -6.416 0.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xx3A19 SER 151 H 0.01 0.09 0.06 -0.55 8.46 8.08 1xx3A19 SER 151 HA 0.01 -0.04 0.16 -0.75 4.49 3.86 1xx3A19 SER 151 HB2 0.00 -0.02 -0.04 -0.04 3.95 3.86 1xx3A19 SER 151 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 1xx3A19 GLY 152 H 0.01 0.05 0.04 -0.55 8.43 7.98 1xx3A19 GLY 152 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 1xx3A19 GLY 152 HA3 0.01 0.21 0.70 -0.51 4.01 4.41 1xx3A19 PRO 153 HA 0.07 0.08 0.48 -0.51 4.44 4.57 1xx3A19 PRO 153 HB2 0.14 0.02 -0.04 -0.04 2.28 2.36 1xx3A19 PRO 153 HB3 0.03 0.29 0.05 -0.04 2.02 2.35 1xx3A19 PRO 153 HG2 -0.13 0.00 -0.03 -0.04 2.03 1.83 1xx3A19 PRO 153 HG3 -0.12 -0.02 -0.09 -0.04 2.03 1.77 1xx3A19 PRO 153 HD2 -0.01 0.10 0.14 -0.04 3.68 3.87 1xx3A19 PRO 153 HD3 -0.03 0.11 -0.01 -0.04 3.65 3.69 1xx3A19 ARG 154 H 0.12 0.13 0.19 -0.55 8.46 8.35 1xx3A19 ARG 154 HA 0.10 0.23 0.78 -0.75 4.34 4.70 1xx3A19 ARG 154 HB2 0.05 0.02 0.08 -0.04 1.90 2.01 1xx3A19 ARG 154 HB3 0.02 0.01 -0.10 -0.04 1.80 1.68 1xx3A19 ARG 154 HG2 0.03 0.07 -0.10 -0.04 1.67 1.63 1xx3A19 ARG 154 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.61 1xx3A19 ARG 154 HD2 0.03 0.07 0.12 -0.04 3.22 3.40 1xx3A19 ARG 154 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1xx3A19 ALA 155 H -0.04 0.18 0.09 -0.55 8.40 8.08 1xx3A19 ALA 155 HA -0.56 0.24 0.70 -0.75 4.34 3.96 1xx3A19 ALA 155 HB3 -0.34 0.00 -0.01 -0.04 1.41 1.02 1xx3A19 LEU 156 H -0.22 0.36 0.14 -0.55 8.37 8.11 1xx3A19 LEU 156 HA -0.09 0.06 0.59 -0.75 4.35 4.16 1xx3A19 LEU 156 HB2 -0.08 0.01 -0.18 -0.04 1.64 1.35 1xx3A19 LEU 156 HB3 -0.07 0.01 -0.10 -0.04 1.64 1.45 1xx3A19 LEU 156 HG -0.04 -0.02 -0.01 -0.04 1.64 1.54 1xx3A19 LEU 156 HD13 -0.01 -0.00 -0.28 -0.04 0.93 0.59 1xx3A19 LEU 156 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.80 1xx3A19 SER 157 H -0.29 0.52 0.07 -0.55 8.46 8.21 1xx3A19 SER 157 HA -0.19 0.09 0.59 -0.75 4.49 4.23 1xx3A19 SER 157 HB2 -0.09 0.12 -0.24 -0.04 3.95 3.70 1xx3A19 SER 157 HB3 -0.09 0.01 0.11 -0.04 3.93 3.92 1xx3A19 ARG 158 H -0.34 0.21 -0.03 -0.55 8.46 7.75 1xx3A19 ARG 158 HA -1.28 0.16 0.87 -0.75 4.34 3.34 1xx3A19 ARG 158 HB2 -0.48 -0.00 0.11 -0.04 1.90 1.49 1xx3A19 ARG 158 HB3 -0.64 0.00 0.07 -0.04 1.80 1.20 1xx3A19 ARG 158 HG2 -1.89 0.03 -0.04 -0.04 1.67 -0.27 1xx3A19 ARG 158 HG3 -0.89 -0.00 -0.11 -0.04 1.67 0.62 1xx3A19 ARG 158 HD2 -0.34 0.00 -0.03 -0.04 3.22 2.81 1xx3A19 ARG 158 HD3 -0.45 -0.02 -0.05 -0.04 3.22 2.65 1xx3A19 ASN 159 H -0.22 0.26 -0.17 -0.55 8.53 7.85 1xx3A19 ASN 159 HA 0.00 -0.01 0.34 -0.75 4.76 4.33 1xx3A19 ASN 159 HB2 0.32 0.05 -0.07 -0.04 2.88 3.15 1xx3A19 ASN 159 HB3 0.13 0.05 -0.11 -0.04 2.79 2.82 1xx3A19 ASN 159 HD21 0.24 0.00 -0.31 -0.04 7.03 6.92 1xx3A19 ASN 159 HD22 0.06 0.07 -0.06 -0.04 7.74 7.77 1xx3A19 GLN 160 H 0.06 0.09 0.13 -0.55 8.47 8.21 1xx3A19 GLN 160 HA 0.15 0.09 0.50 -0.75 4.36 4.34 1xx3A19 GLN 160 HB2 0.07 0.01 0.01 -0.04 2.15 2.20 1xx3A19 GLN 160 HB3 0.00 -0.04 -0.05 -0.04 2.02 1.89 1xx3A19 GLN 160 HG2 0.01 -0.04 0.14 -0.04 2.40 2.46 1xx3A19 GLN 160 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 1xx3A19 GLN 160 HE21 -0.04 0.17 -0.15 -0.04 6.97 6.91 1xx3A19 GLN 160 HE22 -0.05 -0.18 -0.04 -0.04 7.69 7.38 1xx3A19 PRO 161 HA 0.17 0.06 0.36 -0.51 4.44 4.52 1xx3A19 PRO 161 HB2 0.64 0.01 -0.24 -0.04 2.28 2.65 1xx3A19 PRO 161 HB3 0.20 0.18 -0.32 -0.04 2.02 2.03 1xx3A19 PRO 161 HG2 0.37 -0.05 -0.00 -0.04 2.03 2.30 1xx3A19 PRO 161 HG3 0.15 0.10 0.08 -0.04 2.03 2.32 1xx3A19 PRO 161 HD2 0.04 0.02 0.08 -0.04 3.68 3.78 1xx3A19 PRO 161 HD3 0.28 0.30 0.21 -0.04 3.65 4.40 1xx3A19 GLN 162 H 0.12 0.09 0.10 -0.55 8.47 8.24 1xx3A19 GLN 162 HA 0.18 0.11 0.41 -0.75 4.36 4.30 1xx3A19 GLN 162 HB2 0.07 0.03 0.09 -0.04 2.15 2.30 1xx3A19 GLN 162 HB3 0.03 -0.08 0.08 -0.04 2.02 2.00 1xx3A19 GLN 162 HG2 0.04 0.27 -0.14 -0.04 2.40 2.53 1xx3A19 GLN 162 HG3 0.08 -0.02 0.07 -0.04 2.39 2.48 1xx3A19 GLN 162 HE21 0.04 0.03 0.01 -0.04 6.97 7.01 1xx3A19 GLN 162 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1xx3A19 TYR 163 H 0.27 0.15 0.14 -0.55 8.29 8.30 1xx3A19 TYR 163 HA -0.08 0.09 0.58 -0.75 4.56 4.39 1xx3A19 TYR 163 HB2 0.16 0.09 0.10 -0.04 3.06 3.37 1xx3A19 TYR 163 HB3 0.04 -0.04 -0.05 -0.04 2.98 2.89 1xx3A19 TYR 163 HD2 0.27 0.00 -0.16 -0.04 7.15 7.22 1xx3A19 TYR 163 HE2 0.23 -0.07 -0.26 -0.04 6.85 6.71 1xx3A19 PRO 164 HA -0.22 0.12 0.45 -0.51 4.44 4.29 1xx3A19 PRO 164 HB2 -0.44 -0.32 0.05 -0.04 2.28 1.52 1xx3A19 PRO 164 HB3 -0.53 0.21 0.09 -0.04 2.02 1.75 1xx3A19 PRO 164 HG2 -1.64 -0.05 0.01 -0.04 2.03 0.31 1xx3A19 PRO 164 HG3 -1.97 0.12 0.01 -0.04 2.03 0.15 1xx3A19 PRO 164 HD2 -0.98 0.10 0.13 -0.04 3.68 2.88 1xx3A19 PRO 164 HD3 -1.23 0.19 0.24 -0.04 3.65 2.82 1xx3A19 ALA 165 H -0.07 0.25 0.20 -0.55 8.40 8.23 1xx3A19 ALA 165 HA 0.02 0.15 0.40 -0.75 4.34 4.16 1xx3A19 ALA 165 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1xx3A19 ARG 166 H -0.10 0.08 -0.19 -0.55 8.46 7.69 1xx3A19 ARG 166 HA -0.03 0.16 0.49 -0.75 4.34 4.20 1xx3A19 ARG 166 HB2 -0.12 -0.04 0.06 -0.04 1.90 1.76 1xx3A19 ARG 166 HB3 -0.06 0.05 -0.03 -0.04 1.80 1.72 1xx3A19 ARG 166 HG2 -0.04 0.05 0.02 -0.04 1.67 1.65 1xx3A19 ARG 166 HG3 -0.07 -0.04 0.05 -0.04 1.67 1.57 1xx3A19 ARG 166 HD2 -0.05 0.03 0.00 -0.04 3.22 3.17 1xx3A19 ARG 166 HD3 -0.07 0.02 0.01 -0.04 3.22 3.13 1xx3A19 ALA 167 H -0.17 0.10 -0.23 -0.55 8.40 7.55 1xx3A19 ALA 167 HA 0.01 0.07 0.40 -0.75 4.34 4.07 1xx3A19 ALA 167 HB3 -0.10 0.03 -0.01 -0.04 1.41 1.29 1xx3A19 GLN 168 H 0.04 0.47 -0.22 -0.55 8.47 8.22 1xx3A19 GLN 168 HA 0.18 0.11 0.51 -0.75 4.36 4.40 1xx3A19 GLN 168 HB2 0.07 0.00 0.15 -0.04 2.15 2.33 1xx3A19 GLN 168 HB3 0.07 0.01 -0.03 -0.04 2.02 2.03 1xx3A19 GLN 168 HG2 0.44 0.01 -0.08 -0.04 2.40 2.73 1xx3A19 GLN 168 HG3 0.14 -0.04 -0.11 -0.04 2.39 2.34 1xx3A19 GLN 168 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 1xx3A19 GLN 168 HE22 -0.04 0.05 -0.03 -0.04 7.69 7.63 1xx3A19 ALA 169 H 0.02 0.30 -0.41 -0.55 8.40 7.77 1xx3A19 ALA 169 HA 0.02 0.07 0.43 -0.75 4.34 4.11 1xx3A19 ALA 169 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1xx3A19 LEU 170 H 0.03 0.20 -0.35 -0.55 8.37 7.70 1xx3A19 LEU 170 HA 0.02 0.14 0.67 -0.75 4.35 4.43 1xx3A19 LEU 170 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 1xx3A19 LEU 170 HB3 0.03 -0.03 0.04 -0.04 1.64 1.64 1xx3A19 LEU 170 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 1xx3A19 LEU 170 HD13 0.01 0.01 0.02 -0.04 0.93 0.94 1xx3A19 LEU 170 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1xx3A19 ARG 171 H 0.06 0.13 -0.63 -0.55 8.46 7.47 1xx3A19 ARG 171 HA 0.10 0.06 0.32 -0.75 4.34 4.07 1xx3A19 ARG 171 HB2 0.04 0.12 -0.17 -0.04 1.90 1.85 1xx3A19 ARG 171 HB3 0.05 -0.09 0.21 -0.04 1.80 1.93 1xx3A19 ARG 171 HG2 0.04 0.09 -0.17 -0.04 1.67 1.59 1xx3A19 ARG 171 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.55 1xx3A19 ARG 171 HD2 0.04 -0.08 0.04 -0.04 3.22 3.18 1xx3A19 ARG 171 HD3 0.06 0.12 0.11 -0.04 3.22 3.47 1xx3A19 ILE 172 H 0.12 0.61 -0.05 -0.55 8.25 8.38 1xx3A19 ILE 172 HA 0.08 0.13 0.62 -0.75 4.18 4.26 1xx3A19 ILE 172 HB 0.15 -0.13 -0.08 -0.04 1.89 1.79 1xx3A19 ILE 172 HG12 0.05 0.10 -0.12 -0.04 1.49 1.48 1xx3A19 ILE 172 HG13 0.06 0.00 -0.19 -0.04 1.21 1.04 1xx3A19 ILE 172 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 1xx3A19 ILE 172 HD13 0.05 -0.04 -0.06 -0.04 0.88 0.80 1xx3A19 GLU 173 H 0.06 0.19 0.17 -0.55 8.60 8.47 1xx3A19 GLU 173 HA 0.23 0.21 0.81 -0.75 4.29 4.79 1xx3A19 GLU 173 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 1xx3A19 GLU 173 HB3 0.12 0.20 0.16 -0.04 1.99 2.43 1xx3A19 GLU 173 HG2 0.16 0.02 -0.11 -0.04 2.34 2.37 1xx3A19 GLU 173 HG3 0.09 0.06 -0.06 -0.04 2.34 2.39 1xx3A19 GLY 174 H -0.16 0.37 0.16 -0.55 8.43 8.26 1xx3A19 GLY 174 HA2 -0.60 0.09 0.96 -0.51 4.01 3.94 1xx3A19 GLY 174 HA3 -2.24 -0.01 0.32 -0.51 4.01 1.57 1xx3A19 GLN 175 H -0.19 0.14 0.22 -0.55 8.47 8.10 1xx3A19 GLN 175 HA 0.02 0.38 1.22 -0.75 4.36 5.23 1xx3A19 GLN 175 HB2 -0.00 0.05 -0.00 -0.04 2.15 2.15 1xx3A19 GLN 175 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 1xx3A19 GLN 175 HG2 -0.06 -0.03 0.14 -0.04 2.40 2.41 1xx3A19 GLN 175 HG3 -0.03 -0.00 0.13 -0.04 2.39 2.45 1xx3A19 GLN 175 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.88 1xx3A19 GLN 175 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1xx3A19 VAL 176 H 0.10 0.68 0.30 -0.55 8.24 8.77 1xx3A19 VAL 176 HA 0.02 0.26 1.10 -0.75 4.13 4.75 1xx3A19 VAL 176 HB 0.07 -0.01 0.00 -0.04 2.12 2.14 1xx3A19 VAL 176 HG13 0.08 0.00 -0.11 -0.04 0.97 0.90 1xx3A19 VAL 176 HG23 0.20 0.02 -0.02 -0.04 0.95 1.11 1xx3A19 LYS 177 H 0.03 0.79 0.40 -0.55 8.42 9.09 1xx3A19 LYS 177 HA 0.07 0.35 1.20 -0.75 4.32 5.18 1xx3A19 LYS 177 HB2 0.03 -0.00 0.01 -0.04 1.87 1.87 1xx3A19 LYS 177 HB3 0.03 -0.04 0.25 -0.04 1.79 1.99 1xx3A19 LYS 177 HG2 0.04 -0.07 -0.10 -0.04 1.46 1.29 1xx3A19 LYS 177 HG3 0.05 0.14 -0.00 -0.04 1.46 1.61 1xx3A19 LYS 177 HD2 0.03 0.01 -0.07 -0.04 1.69 1.62 1xx3A19 LYS 177 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1xx3A19 LYS 177 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1xx3A19 LYS 177 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1xx3A19 VAL 178 H 0.10 0.60 0.29 -0.55 8.24 8.68 1xx3A19 VAL 178 HA 0.05 0.03 1.03 -0.75 4.13 4.49 1xx3A19 VAL 178 HB 0.07 0.03 -0.09 -0.04 2.12 2.08 1xx3A19 VAL 178 HG13 0.00 0.02 -0.35 -0.04 0.97 0.60 1xx3A19 VAL 178 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.70 1xx3A19 LYS 179 H 0.06 0.63 0.39 -0.55 8.42 8.94 1xx3A19 LYS 179 HA 0.07 0.40 1.04 -0.75 4.32 5.07 1xx3A19 LYS 179 HB2 0.01 -0.03 0.01 -0.04 1.87 1.82 1xx3A19 LYS 179 HB3 0.02 0.00 0.19 -0.04 1.79 1.96 1xx3A19 LYS 179 HG2 -0.03 0.01 -0.19 -0.04 1.46 1.20 1xx3A19 LYS 179 HG3 -0.07 0.03 -0.20 -0.04 1.46 1.18 1xx3A19 LYS 179 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1xx3A19 LYS 179 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1xx3A19 LYS 179 HE2 -0.04 0.10 -0.15 -0.04 2.99 2.86 1xx3A19 LYS 179 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1xx3A19 PHE 180 H -0.16 0.79 0.31 -0.55 8.34 8.72 1xx3A19 PHE 180 HA -0.04 0.29 0.66 -0.75 4.62 4.78 1xx3A19 PHE 180 HB2 -0.05 0.06 0.03 -0.04 3.15 3.14 1xx3A19 PHE 180 HB3 -0.10 -0.09 -0.22 -0.04 3.06 2.61 1xx3A19 PHE 180 HD2 0.01 0.03 -0.28 -0.04 7.28 6.99 1xx3A19 PHE 180 HE2 0.06 -0.00 -0.31 -0.04 7.38 7.09 1xx3A19 PHE 180 HZ 0.29 0.01 -0.20 -0.04 7.32 7.38 1xx3A19 ASP 181 H 0.16 0.67 0.33 -0.55 8.40 9.02 1xx3A19 ASP 181 HA -0.15 0.16 0.93 -0.75 4.63 4.82 1xx3A19 ASP 181 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 1xx3A19 ASP 181 HB3 -0.02 0.08 0.14 -0.04 2.70 2.86 1xx3A19 VAL 182 H -0.05 0.66 0.41 -0.55 8.24 8.72 1xx3A19 VAL 182 HA 0.08 0.49 0.98 -0.75 4.13 4.92 1xx3A19 VAL 182 HB 0.02 -0.03 -0.17 -0.04 2.12 1.90 1xx3A19 VAL 182 HG13 -0.08 0.00 -0.29 -0.04 0.97 0.57 1xx3A19 VAL 182 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.83 1xx3A19 THR 183 H 0.05 0.34 0.26 -0.55 8.28 8.38 1xx3A19 THR 183 HA 0.02 0.23 0.73 -0.75 4.39 4.61 1xx3A19 THR 183 HB 0.03 0.04 0.19 -0.04 4.32 4.54 1xx3A19 THR 183 HG23 0.03 0.05 -0.03 -0.04 1.22 1.23 1xx3A19 PRO 184 HA 0.02 0.10 0.19 -0.51 4.44 4.24 1xx3A19 PRO 184 HB2 0.02 0.05 -0.06 -0.04 2.28 2.25 1xx3A19 PRO 184 HB3 0.01 0.10 0.05 -0.04 2.02 2.14 1xx3A19 PRO 184 HG2 0.01 0.06 0.05 -0.04 2.03 2.12 1xx3A19 PRO 184 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1xx3A19 PRO 184 HD2 0.02 0.10 0.19 -0.04 3.68 3.95 1xx3A19 PRO 184 HD3 0.01 0.18 0.22 -0.04 3.65 4.03 1xx3A19 ASP 185 H 0.04 -0.02 -0.58 -0.55 8.40 7.29 1xx3A19 ASP 185 HA 0.04 0.18 0.83 -0.75 4.63 4.93 1xx3A19 ASP 185 HB2 0.04 -0.07 0.02 -0.04 2.71 2.65 1xx3A19 ASP 185 HB3 0.05 0.09 0.03 -0.04 2.70 2.83 1xx3A19 GLY 186 H 0.06 0.39 -0.32 -0.55 8.43 8.00 1xx3A19 GLY 186 HA2 0.12 0.11 0.16 -0.51 4.01 3.89 1xx3A19 GLY 186 HA3 0.14 0.33 0.24 -0.51 4.01 4.21 1xx3A19 ARG 187 H 0.08 -0.16 -0.05 -0.55 8.46 7.78 1xx3A19 ARG 187 HA 0.13 0.30 0.78 -0.75 4.34 4.80 1xx3A19 ARG 187 HB2 0.06 -0.17 0.07 -0.04 1.90 1.82 1xx3A19 ARG 187 HB3 0.07 0.15 -0.02 -0.04 1.80 1.96 1xx3A19 ARG 187 HG2 0.07 -0.07 -0.32 -0.04 1.67 1.30 1xx3A19 ARG 187 HG3 0.05 -0.05 -0.05 -0.04 1.67 1.59 1xx3A19 ARG 187 HD2 0.06 0.04 0.00 -0.04 3.22 3.28 1xx3A19 ARG 187 HD3 0.08 0.14 -0.08 -0.04 3.22 3.32 1xx3A19 VAL 188 H 0.16 0.34 0.20 -0.55 8.24 8.39 1xx3A19 VAL 188 HA 0.18 0.19 0.76 -0.75 4.13 4.50 1xx3A19 VAL 188 HB 0.06 0.26 0.23 -0.04 2.12 2.62 1xx3A19 VAL 188 HG13 -0.12 -0.06 -0.10 -0.04 0.97 0.65 1xx3A19 VAL 188 HG23 0.44 0.00 -0.04 -0.04 0.95 1.31 1xx3A19 ASP 189 H 0.12 0.88 0.47 -0.55 8.40 9.32 1xx3A19 ASP 189 HA 0.02 0.11 0.71 -0.75 4.63 4.72 1xx3A19 ASP 189 HB2 0.04 0.09 -0.25 -0.04 2.71 2.54 1xx3A19 ASP 189 HB3 0.04 0.01 -0.10 -0.04 2.70 2.61 1xx3A19 ASN 190 H 0.01 0.17 0.15 -0.55 8.53 8.32 1xx3A19 ASN 190 HA 0.01 0.05 0.30 -0.75 4.76 4.36 1xx3A19 ASN 190 HB2 0.02 0.16 -0.08 -0.04 2.88 2.95 1xx3A19 ASN 190 HB3 0.01 0.01 0.19 -0.04 2.79 2.96 1xx3A19 ASN 190 HD21 0.00 0.01 -0.10 -0.04 7.03 6.90 1xx3A19 ASN 190 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 1xx3A19 VAL 191 H 0.00 0.01 -0.18 -0.55 8.24 7.52 1xx3A19 VAL 191 HA 0.06 0.24 0.56 -0.75 4.13 4.24 1xx3A19 VAL 191 HB -0.06 -0.03 0.06 -0.04 2.12 2.04 1xx3A19 VAL 191 HG13 -0.12 -0.02 -0.29 -0.04 0.97 0.50 1xx3A19 VAL 191 HG23 -0.11 0.01 -0.23 -0.04 0.95 0.58 1xx3A19 GLN 192 H 0.03 0.85 0.41 -0.55 8.47 9.22 1xx3A19 GLN 192 HA -0.00 0.08 0.88 -0.75 4.36 4.56 1xx3A19 GLN 192 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 1xx3A19 GLN 192 HB3 0.00 0.01 -0.12 -0.04 2.02 1.88 1xx3A19 GLN 192 HG2 0.02 0.29 0.18 -0.04 2.40 2.85 1xx3A19 GLN 192 HG3 0.01 -0.13 0.14 -0.04 2.39 2.38 1xx3A19 GLN 192 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1xx3A19 GLN 192 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 1xx3A19 ILE 193 H 0.00 0.16 0.08 -0.55 8.25 7.93 1xx3A19 ILE 193 HA 0.02 0.03 0.66 -0.75 4.18 4.14 1xx3A19 ILE 193 HB 0.01 0.01 0.12 -0.04 1.89 1.98 1xx3A19 ILE 193 HG12 0.02 -0.07 -0.05 -0.04 1.49 1.35 1xx3A19 ILE 193 HG13 0.02 0.02 -0.12 -0.04 1.21 1.09 1xx3A19 ILE 193 HG23 0.02 0.00 -0.31 -0.04 0.93 0.61 1xx3A19 ILE 193 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1xx3A19 LEU 194 H 0.03 0.53 0.53 -0.55 8.37 8.91 1xx3A19 LEU 194 HA 0.01 0.07 0.51 -0.75 4.35 4.19 1xx3A19 LEU 194 HB2 0.02 0.07 0.16 -0.04 1.64 1.85 1xx3A19 LEU 194 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 1xx3A19 LEU 194 HG 0.03 -0.05 0.22 -0.04 1.64 1.80 1xx3A19 LEU 194 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.75 1xx3A19 LEU 194 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1xx3A19 SER 195 H 0.02 0.27 0.16 -0.55 8.46 8.36 1xx3A19 SER 195 HA 0.01 0.05 0.44 -0.75 4.49 4.24 1xx3A19 SER 195 HB2 0.01 0.20 -0.07 -0.04 3.95 4.04 1xx3A19 SER 195 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.82 1xx3A19 ALA 196 H -0.00 0.24 0.11 -0.55 8.40 8.21 1xx3A19 ALA 196 HA -0.03 0.41 0.78 -0.75 4.34 4.75 1xx3A19 ALA 196 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 1xx3A19 LYS 197 H -0.14 0.03 0.10 -0.55 8.42 7.86 1xx3A19 LYS 197 HA -0.04 0.11 0.51 -0.75 4.32 4.14 1xx3A19 LYS 197 HB2 -0.12 -0.14 0.32 -0.04 1.87 1.89 1xx3A19 LYS 197 HB3 -0.19 -0.02 0.30 -0.04 1.79 1.84 1xx3A19 LYS 197 HG2 -0.05 0.19 0.16 -0.04 1.46 1.72 1xx3A19 LYS 197 HG3 -0.03 -0.04 -0.09 -0.04 1.46 1.26 1xx3A19 LYS 197 HD2 -0.02 -0.00 0.11 -0.04 1.69 1.74 1xx3A19 LYS 197 HD3 -0.03 -0.01 0.09 -0.04 1.68 1.69 1xx3A19 LYS 197 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 1xx3A19 LYS 197 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.98 1xx3A19 PRO 198 HA 0.01 0.22 0.78 -0.51 4.44 4.94 1xx3A19 PRO 198 HB2 0.07 -0.16 -0.14 -0.04 2.28 2.02 1xx3A19 PRO 198 HB3 0.04 0.14 0.05 -0.04 2.02 2.21 1xx3A19 PRO 198 HG2 0.33 -0.04 -0.03 -0.04 2.03 2.24 1xx3A19 PRO 198 HG3 0.08 0.14 -0.06 -0.04 2.03 2.16 1xx3A19 PRO 198 HD2 -0.07 -0.03 0.17 -0.04 3.68 3.71 1xx3A19 PRO 198 HD3 -0.16 0.19 0.14 -0.04 3.65 3.78 1xx3A19 ALA 199 H 0.01 0.22 0.06 -0.55 8.40 8.15 1xx3A19 ALA 199 HA 0.01 0.14 0.31 -0.75 4.34 4.05 1xx3A19 ALA 199 HB3 0.00 0.05 0.13 -0.04 1.41 1.54 1xx3A19 ASN 200 H 0.00 0.18 0.07 -0.55 8.53 8.23 1xx3A19 ASN 200 HA -0.02 0.11 0.23 -0.75 4.76 4.33 1xx3A19 ASN 200 HB2 -0.01 0.00 0.05 -0.04 2.88 2.88 1xx3A19 ASN 200 HB3 -0.02 0.05 0.13 -0.04 2.79 2.91 1xx3A19 ASN 200 HD21 -0.01 -0.06 0.07 -0.04 7.03 7.00 1xx3A19 ASN 200 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 1xx3A19 MET 201 H 0.02 0.06 -1.25 -0.55 8.47 6.75 1xx3A19 MET 201 HA -0.11 0.16 0.47 -0.75 4.52 4.29 1xx3A19 MET 201 HB2 0.01 -0.01 -0.11 -0.04 2.15 2.00 1xx3A19 MET 201 HB3 0.20 0.05 -0.05 -0.04 2.03 2.19 1xx3A19 MET 201 HG2 0.04 0.05 -0.09 -0.04 2.63 2.58 1xx3A19 MET 201 HG3 -0.65 0.04 -0.26 -0.04 2.56 1.65 1xx3A19 MET 201 HE3 -0.04 0.03 -0.17 -0.04 2.10 1.88 1xx3A19 PHE 202 H 0.13 0.28 0.02 -0.55 8.34 8.21 1xx3A19 PHE 202 HA -0.29 0.21 0.52 -0.75 4.62 4.31 1xx3A19 PHE 202 HB2 -0.18 0.09 0.10 -0.04 3.15 3.12 1xx3A19 PHE 202 HB3 -0.32 0.02 -0.03 -0.04 3.06 2.69 1xx3A19 PHE 202 HD2 -1.05 -0.00 -0.04 -0.04 7.28 6.14 1xx3A19 PHE 202 HE2 -0.81 0.04 -0.08 -0.04 7.38 6.50 1xx3A19 PHE 202 HZ -0.77 0.13 -0.11 -0.04 7.32 6.53 1xx3A19 GLU 203 H 0.03 0.30 0.06 -0.55 8.60 8.44 1xx3A19 GLU 203 HA 0.02 0.03 0.28 -0.75 4.29 3.87 1xx3A19 GLU 203 HB2 -0.01 0.08 0.07 -0.04 2.09 2.20 1xx3A19 GLU 203 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.92 1xx3A19 GLU 203 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1xx3A19 GLU 203 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1xx3A19 ARG 204 H -0.06 0.14 -0.58 -0.55 8.46 7.41 1xx3A19 ARG 204 HA -0.04 0.08 0.26 -0.75 4.34 3.88 1xx3A19 ARG 204 HB2 -0.06 0.03 0.00 -0.04 1.90 1.83 1xx3A19 ARG 204 HB3 -0.10 0.06 -0.00 -0.04 1.80 1.72 1xx3A19 ARG 204 HG2 -0.05 0.00 -0.16 -0.04 1.67 1.41 1xx3A19 ARG 204 HG3 -0.04 0.00 0.01 -0.04 1.67 1.60 1xx3A19 ARG 204 HD2 -0.05 0.01 -0.03 -0.04 3.22 3.11 1xx3A19 ARG 204 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 1xx3A19 GLU 205 H -0.11 0.28 -0.17 -0.55 8.60 8.06 1xx3A19 GLU 205 HA -0.04 0.10 0.49 -0.75 4.29 4.09 1xx3A19 GLU 205 HB2 -0.19 0.05 0.13 -0.04 2.09 2.05 1xx3A19 GLU 205 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.92 1xx3A19 GLU 205 HG2 -0.10 0.15 -0.12 -0.04 2.34 2.23 1xx3A19 GLU 205 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.25 1xx3A19 VAL 206 H -0.00 0.45 -0.16 -0.55 8.24 7.97 1xx3A19 VAL 206 HA 0.10 0.07 0.43 -0.75 4.13 3.97 1xx3A19 VAL 206 HB 0.01 0.05 0.08 -0.04 2.12 2.21 1xx3A19 VAL 206 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1xx3A19 VAL 206 HG23 0.20 0.08 -0.13 -0.04 0.95 1.07 1xx3A19 LYS 207 H -0.05 0.58 -0.09 -0.55 8.42 8.31 1xx3A19 LYS 207 HA -0.14 0.01 0.28 -0.75 4.32 3.71 1xx3A19 LYS 207 HB2 -0.05 0.10 0.09 -0.04 1.87 1.97 1xx3A19 LYS 207 HB3 -0.06 -0.01 0.00 -0.04 1.79 1.69 1xx3A19 LYS 207 HG2 -0.06 -0.01 -0.03 -0.04 1.46 1.33 1xx3A19 LYS 207 HG3 -0.04 0.13 0.09 -0.04 1.46 1.60 1xx3A19 LYS 207 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.53 1xx3A19 LYS 207 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.53 1xx3A19 LYS 207 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1xx3A19 LYS 207 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1xx3A19 ASN 208 H -0.05 0.26 -0.45 -0.55 8.53 7.75 1xx3A19 ASN 208 HA -0.03 0.04 0.32 -0.75 4.76 4.33 1xx3A19 ASN 208 HB2 -0.02 0.09 0.15 -0.04 2.88 3.05 1xx3A19 ASN 208 HB3 -0.01 0.06 0.15 -0.04 2.79 2.95 1xx3A19 ASN 208 HD21 -0.01 -0.00 0.08 -0.04 7.03 7.05 1xx3A19 ASN 208 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 1xx3A19 ALA 209 H -0.03 0.43 -0.21 -0.55 8.40 8.04 1xx3A19 ALA 209 HA 0.05 0.07 0.44 -0.75 4.34 4.15 1xx3A19 ALA 209 HB3 0.12 0.04 -0.08 -0.04 1.41 1.45 1xx3A19 MET 210 H -0.30 0.63 -0.05 -0.55 8.47 8.20 1xx3A19 MET 210 HA -1.62 0.04 0.39 -0.75 4.52 2.58 1xx3A19 MET 210 HB2 -0.46 0.03 0.01 -0.04 2.15 1.69 1xx3A19 MET 210 HB3 -0.87 -0.05 -0.03 -0.04 2.03 1.04 1xx3A19 MET 210 HG2 -2.13 -0.01 -0.06 -0.04 2.63 0.40 1xx3A19 MET 210 HG3 -0.60 0.26 -0.01 -0.04 2.56 2.16 1xx3A19 MET 210 HE3 -1.09 0.01 -0.18 -0.04 2.10 0.80 1xx3A19 ARG 211 H -0.15 0.46 -0.35 -0.55 8.46 7.87 1xx3A19 ARG 211 HA -0.04 0.08 0.54 -0.75 4.34 4.17 1xx3A19 ARG 211 HB2 -0.03 0.21 0.09 -0.04 1.90 2.13 1xx3A19 ARG 211 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.75 1xx3A19 ARG 211 HG2 -0.03 -0.07 0.06 -0.04 1.67 1.59 1xx3A19 ARG 211 HG3 -0.07 0.31 0.09 -0.04 1.67 1.95 1xx3A19 ARG 211 HD2 -0.03 -0.09 -0.04 -0.04 3.22 3.02 1xx3A19 ARG 211 HD3 -0.03 -0.00 -0.04 -0.04 3.22 3.11 1xx3A19 ARG 212 H 0.01 0.29 -0.61 -0.55 8.46 7.60 1xx3A19 ARG 212 HA 0.08 0.12 0.73 -0.75 4.34 4.52 1xx3A19 ARG 212 HB2 0.11 0.11 0.10 -0.04 1.90 2.18 1xx3A19 ARG 212 HB3 0.08 -0.09 0.12 -0.04 1.80 1.86 1xx3A19 ARG 212 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.57 1xx3A19 ARG 212 HG3 0.03 0.18 -0.00 -0.04 1.67 1.83 1xx3A19 ARG 212 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.14 1xx3A19 ARG 212 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1xx3A19 TRP 213 H 0.23 0.12 -0.19 -0.55 7.97 7.58 1xx3A19 TRP 213 HA -0.05 -0.01 0.65 -0.75 4.62 4.46 1xx3A19 TRP 213 HB2 0.01 0.20 0.19 -0.04 3.23 3.59 1xx3A19 TRP 213 HB3 0.09 -0.04 -0.04 -0.04 3.23 3.20 1xx3A19 TRP 213 HD1 -0.04 0.07 -0.06 -0.04 7.22 7.15 1xx3A19 TRP 213 HE1 -0.04 0.67 -0.11 -0.04 10.20 10.67 1xx3A19 TRP 213 HE3 -0.10 0.02 -0.11 -0.04 7.59 7.36 1xx3A19 TRP 213 HZ2 -0.07 -0.01 -0.14 -0.04 7.44 7.18 1xx3A19 TRP 213 HZ3 -0.70 0.00 -0.16 -0.04 7.13 6.23 1xx3A19 TRP 213 HH2 -0.09 -0.07 -0.14 -0.04 7.19 6.85 1xx3A19 ARG 214 H -0.10 0.68 0.41 -0.55 8.46 8.89 1xx3A19 ARG 214 HA 0.10 0.26 1.03 -0.75 4.34 4.98 1xx3A19 ARG 214 HB2 -0.09 -0.13 0.22 -0.04 1.90 1.87 1xx3A19 ARG 214 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 1xx3A19 ARG 214 HG2 0.04 0.25 -0.10 -0.04 1.67 1.82 1xx3A19 ARG 214 HG3 0.00 -0.08 -0.01 -0.04 1.67 1.54 1xx3A19 ARG 214 HD2 0.04 -0.04 0.04 -0.04 3.22 3.21 1xx3A19 ARG 214 HD3 0.07 0.17 0.03 -0.04 3.22 3.45 1xx3A19 TYR 215 H 0.21 0.51 0.30 -0.55 8.29 8.76 1xx3A19 TYR 215 HA 0.01 0.06 1.10 -0.75 4.56 4.97 1xx3A19 TYR 215 HB2 0.10 0.07 0.04 -0.04 3.06 3.23 1xx3A19 TYR 215 HB3 0.07 0.04 0.05 -0.04 2.98 3.09 1xx3A19 TYR 215 HD2 0.12 0.07 -0.47 -0.04 7.15 6.82 1xx3A19 TYR 215 HE2 0.25 0.00 -0.21 -0.04 6.85 6.86 1xx3A19 GLU 216 H 0.15 0.62 0.27 -0.55 8.60 9.09 1xx3A19 GLU 216 HA 0.06 0.10 0.55 -0.75 4.29 4.24 1xx3A19 GLU 216 HB2 0.08 -0.25 0.19 -0.04 2.09 2.06 1xx3A19 GLU 216 HB3 0.05 0.14 -0.00 -0.04 1.99 2.13 1xx3A19 GLU 216 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1xx3A19 GLU 216 HG3 0.02 -0.05 -0.14 -0.04 2.34 2.13 1xx3A19 PRO 217 HA 0.05 -0.02 0.05 -0.51 4.44 4.01 1xx3A19 PRO 217 HB2 0.03 0.02 0.05 -0.04 2.28 2.33 1xx3A19 PRO 217 HB3 0.04 0.14 0.08 -0.04 2.02 2.24 1xx3A19 PRO 217 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1xx3A19 PRO 217 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1xx3A19 PRO 217 HD2 0.03 0.03 0.20 -0.04 3.68 3.91 1xx3A19 PRO 217 HD3 0.04 0.20 0.26 -0.04 3.65 4.12 1xx3A19 GLY 218 H 0.03 0.85 0.25 -0.55 8.43 9.02 1xx3A19 GLY 218 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1xx3A19 GLY 218 HA3 0.02 0.18 0.86 -0.51 4.01 4.56 1xx3A19 LYS 219 H 0.03 0.17 -0.17 -0.55 8.42 7.90 1xx3A19 LYS 219 HA 0.01 0.16 0.78 -0.75 4.32 4.51 1xx3A19 LYS 219 HB2 0.03 0.00 -0.25 -0.04 1.87 1.61 1xx3A19 LYS 219 HB3 0.01 -0.02 -0.25 -0.04 1.79 1.49 1xx3A19 LYS 219 HG2 0.01 0.15 -0.21 -0.04 1.46 1.37 1xx3A19 LYS 219 HG3 0.01 -0.04 -0.16 -0.04 1.46 1.23 1xx3A19 LYS 219 HD2 0.00 0.06 0.13 -0.04 1.69 1.85 1xx3A19 LYS 219 HD3 0.00 -0.07 0.02 -0.04 1.68 1.60 1xx3A19 LYS 219 HE2 0.00 -0.22 -0.03 -0.04 2.99 2.71 1xx3A19 LYS 219 HE3 -0.00 0.14 -0.14 -0.04 2.99 2.94 1xx3A19 PRO 220 HA -0.00 0.19 0.23 -0.51 4.44 4.35 1xx3A19 PRO 220 HB2 -0.01 0.07 -0.03 -0.04 2.28 2.27 1xx3A19 PRO 220 HB3 0.00 -0.16 -0.06 -0.04 2.02 1.76 1xx3A19 PRO 220 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 1xx3A19 PRO 220 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1xx3A19 PRO 220 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 1xx3A19 PRO 220 HD3 0.01 0.08 -0.01 -0.04 3.65 3.68 1xx3A19 GLY 221 H -0.04 0.48 0.24 -0.55 8.43 8.56 1xx3A19 GLY 221 HA2 -0.06 0.17 0.87 -0.51 4.01 4.48 1xx3A19 GLY 221 HA3 -0.10 0.04 0.27 -0.51 4.01 3.71 1xx3A19 SER 222 H -0.08 0.23 0.12 -0.55 8.46 8.19 1xx3A19 SER 222 HA -0.08 0.11 0.96 -0.75 4.49 4.73 1xx3A19 SER 222 HB2 -0.05 0.03 0.08 -0.04 3.95 3.97 1xx3A19 SER 222 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 1xx3A19 GLY 223 H -0.11 0.15 0.18 -0.55 8.43 8.10 1xx3A19 GLY 223 HA2 -0.10 0.03 0.32 -0.51 4.01 3.74 1xx3A19 GLY 223 HA3 -0.08 0.02 0.32 -0.51 4.01 3.76 1xx3A19 ILE 224 H -0.39 0.66 0.18 -0.55 8.25 8.15 1xx3A19 ILE 224 HA -0.21 0.14 0.78 -0.75 4.18 4.14 1xx3A19 ILE 224 HB -1.69 -0.06 -0.07 -0.04 1.89 0.03 1xx3A19 ILE 224 HG12 -0.28 0.05 -0.39 -0.04 1.49 0.83 1xx3A19 ILE 224 HG13 -0.52 0.10 -0.21 -0.04 1.21 0.55 1xx3A19 ILE 224 HG23 -0.15 0.03 -0.08 -0.04 0.93 0.70 1xx3A19 ILE 224 HD13 -0.33 -0.02 -0.17 -0.04 0.88 0.32 1xx3A19 VAL 225 H -0.06 0.18 0.21 -0.55 8.24 8.03 1xx3A19 VAL 225 HA 0.08 0.36 1.13 -0.75 4.13 4.95 1xx3A19 VAL 225 HB 0.01 -0.01 -0.01 -0.04 2.12 2.06 1xx3A19 VAL 225 HG13 0.02 -0.00 0.02 -0.04 0.97 0.97 1xx3A19 VAL 225 HG23 0.05 -0.00 -0.10 -0.04 0.95 0.86 1xx3A19 VAL 226 H 0.20 0.64 0.38 -0.55 8.24 8.92 1xx3A19 VAL 226 HA 0.18 0.34 0.72 -0.75 4.13 4.62 1xx3A19 VAL 226 HB 0.31 -0.09 -0.04 -0.04 2.12 2.25 1xx3A19 VAL 226 HG13 0.48 0.03 -0.19 -0.04 0.97 1.26 1xx3A19 VAL 226 HG23 0.40 -0.02 -0.13 -0.04 0.95 1.16 1xx3A19 ASN 227 H 0.12 0.32 0.19 -0.55 8.53 8.61 1xx3A19 ASN 227 HA 0.07 0.34 1.17 -0.75 4.76 5.59 1xx3A19 ASN 227 HB2 0.05 0.03 -0.02 -0.04 2.88 2.90 1xx3A19 ASN 227 HB3 0.04 -0.08 0.12 -0.04 2.79 2.82 1xx3A19 ASN 227 HD21 0.02 -0.01 -0.12 -0.04 7.03 6.88 1xx3A19 ASN 227 HD22 0.03 0.00 -0.07 -0.04 7.74 7.65 1xx3A19 ILE 228 H 0.07 0.75 0.32 -0.55 8.25 8.84 1xx3A19 ILE 228 HA -0.05 0.47 1.33 -0.75 4.18 5.18 1xx3A19 ILE 228 HB 0.13 -0.13 0.20 -0.04 1.89 2.04 1xx3A19 ILE 228 HG12 0.16 0.03 -0.12 -0.04 1.49 1.52 1xx3A19 ILE 228 HG13 0.12 -0.03 -0.10 -0.04 1.21 1.16 1xx3A19 ILE 228 HG23 -0.58 0.04 -0.09 -0.04 0.93 0.26 1xx3A19 ILE 228 HD13 0.14 0.00 -0.06 -0.04 0.88 0.93 1xx3A19 LEU 229 H -0.11 0.63 0.24 -0.55 8.37 8.59 1xx3A19 LEU 229 HA 0.00 0.12 0.86 -0.75 4.35 4.57 1xx3A19 LEU 229 HB2 -0.03 -0.03 0.16 -0.04 1.64 1.70 1xx3A19 LEU 229 HB3 0.00 -0.00 -0.05 -0.04 1.64 1.55 1xx3A19 LEU 229 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 1xx3A19 LEU 229 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 1xx3A19 LEU 229 HD23 -0.00 -0.03 -0.26 -0.04 0.89 0.55 1xx3A19 PHE 230 H 0.19 0.79 0.33 -0.55 8.34 9.09 1xx3A19 PHE 230 HA 0.23 0.21 0.95 -0.75 4.62 5.26 1xx3A19 PHE 230 HB2 -0.16 -0.15 0.38 -0.04 3.15 3.18 1xx3A19 PHE 230 HB3 0.41 0.04 0.06 -0.04 3.06 3.53 1xx3A19 PHE 230 HD2 0.13 0.22 -0.01 -0.04 7.28 7.57 1xx3A19 PHE 230 HE2 0.13 0.11 -0.27 -0.04 7.38 7.32 1xx3A19 PHE 230 HZ 0.15 -0.06 -0.14 -0.04 7.32 7.23 1xx3A19 LYS 231 H 0.21 0.69 0.25 -0.55 8.42 9.02 1xx3A19 LYS 231 HA 0.14 0.10 0.52 -0.75 4.32 4.32 1xx3A19 LYS 231 HB2 0.05 -0.05 0.06 -0.04 1.87 1.89 1xx3A19 LYS 231 HB3 0.05 -0.05 0.05 -0.04 1.79 1.80 1xx3A19 LYS 231 HG2 0.05 0.17 -0.16 -0.04 1.46 1.48 1xx3A19 LYS 231 HG3 0.02 0.01 -0.08 -0.04 1.46 1.37 1xx3A19 LYS 231 HD2 0.02 0.03 -0.10 -0.04 1.69 1.60 1xx3A19 LYS 231 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 1xx3A19 LYS 231 HE2 0.08 0.05 -0.48 -0.04 2.99 2.60 1xx3A19 LYS 231 HE3 0.04 -0.04 -0.38 -0.04 2.99 2.56 1xx3A19 ILE 232 H 0.10 0.18 0.14 -0.55 8.25 8.11 1xx3A19 ILE 232 HA 0.17 0.19 0.16 -0.75 4.18 3.95 1xx3A19 ILE 232 HB 0.08 -0.01 0.06 -0.04 1.89 1.98 1xx3A19 ILE 232 HG12 0.05 -0.01 0.01 -0.04 1.49 1.50 1xx3A19 ILE 232 HG13 0.12 0.08 -0.15 -0.04 1.21 1.22 1xx3A19 ILE 232 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1xx3A19 ILE 232 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1xx3A19 ASN 233 H 0.00 -0.03 -0.54 -0.55 8.53 7.41 1xx3A19 ASN 233 HA -0.04 0.14 0.50 -0.75 4.76 4.61 1xx3A19 ASN 233 HB2 -0.01 0.00 0.05 -0.04 2.88 2.87 1xx3A19 ASN 233 HB3 -0.02 -0.09 -0.00 -0.04 2.79 2.63 1xx3A19 ASN 233 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1xx3A19 ASN 233 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 1xx3A19 GLY 234 H -0.22 0.62 -0.24 -0.55 8.43 8.05 1xx3A19 GLY 234 HA2 -0.87 0.01 0.26 -0.51 4.01 2.90 1xx3A19 GLY 234 HA3 -0.25 0.17 0.80 -0.51 4.01 4.22 1xx3A19 THR 235 H -0.06 -0.07 -0.13 -0.55 8.28 7.46 1xx3A19 THR 235 HA 0.01 0.19 0.71 -0.75 4.39 4.55 1xx3A19 THR 235 HB -0.00 0.05 0.08 -0.04 4.32 4.41 1xx3A19 THR 235 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 1xx3A19 THR 236 H 0.01 0.22 0.22 -0.55 8.28 8.18 1xx3A19 THR 236 HA -0.07 0.24 1.02 -0.75 4.39 4.82 1xx3A19 THR 236 HB -0.22 -0.01 -0.07 -0.04 4.32 3.98 1xx3A19 THR 236 HG23 0.29 0.08 -0.26 -0.04 1.22 1.28 1xx3A19 GLU 237 H -0.22 0.30 0.16 -0.55 8.60 8.30 1xx3A19 GLU 237 HA -0.06 0.17 0.85 -0.75 4.29 4.50 1xx3A19 GLU 237 HB2 -0.03 0.05 -0.08 -0.04 2.09 1.98 1xx3A19 GLU 237 HB3 -0.05 -0.03 0.12 -0.04 1.99 2.00 1xx3A19 GLU 237 HG2 -0.02 -0.03 -0.34 -0.04 2.34 1.90 1xx3A19 GLU 237 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 1xx3A19 ILE 238 H -0.04 0.24 0.16 -0.55 8.25 8.06 1xx3A19 ILE 238 HA 0.03 0.34 1.06 -0.75 4.18 4.85 1xx3A19 ILE 238 HB -0.04 0.03 0.06 -0.04 1.89 1.90 1xx3A19 ILE 238 HG12 0.46 0.01 -0.11 -0.04 1.49 1.81 1xx3A19 ILE 238 HG13 0.07 0.04 -0.04 -0.04 1.21 1.25 1xx3A19 ILE 238 HG23 0.10 -0.02 -0.21 -0.04 0.93 0.76 1xx3A19 ILE 238 HD13 0.08 0.00 -0.26 -0.04 0.88 0.66 1xx3A19 GLN 239 H 0.06 0.71 0.24 -0.55 8.47 8.94 1xx3A19 GLN 239 HA 0.02 0.23 0.65 -0.75 4.36 4.50 1xx3A19 GLN 239 HB2 0.05 -0.04 0.20 -0.04 2.15 2.31 1xx3A19 GLN 239 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1xx3A19 GLN 239 HG2 0.01 0.04 -0.03 -0.04 2.40 2.38 1xx3A19 GLN 239 HG3 0.01 -0.02 -0.15 -0.04 2.39 2.19 1xx3A19 GLN 239 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 1xx3A19 GLN 239 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60