============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 9 0.840 35.503 -20.550 -47.920 -99.200 -91.000 PHE 16 1.000 26.594 -9.911 -40.250 -99.200 -91.000 TYR 17 0.840 27.658 -8.317 -48.952 -99.200 -91.000 PHE 26 1.000 30.780 -19.280 -60.981 -99.200 -91.000 TYR 27 0.840 29.313 -13.142 -56.257 -99.200 -91.000 HIS 28 0.900 21.551 -17.866 -54.748 -99.200 -91.000 TRP 36 1.040 24.332 -5.392 -54.006 -99.200 -91.000 TRP6 36 1.020 24.581 -5.110 -51.675 -99.200 -91.000 TYR 39 0.840 25.245 -8.559 -64.901 -99.200 -91.000 TRP 41 1.040 28.546 -13.052 -65.343 -99.200 -91.000 TRP6 41 1.020 26.385 -13.561 -66.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dsqH1 LYS 148 HA -0.00 -0.03 0.13 -0.75 4.32 3.67 2dsqH1 LYS 148 HB2 0.05 0.00 0.06 -0.04 1.87 1.95 2dsqH1 LYS 148 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 2dsqH1 LYS 148 HG2 -0.00 0.06 0.02 -0.04 1.46 1.49 2dsqH1 LYS 148 HG3 -0.09 -0.66 0.07 -0.04 1.46 0.74 2dsqH1 LYS 148 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 2dsqH1 LYS 148 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2dsqH1 LYS 148 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 2dsqH1 LYS 148 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2dsqH1 GLU 149 H -0.18 0.05 -0.02 -0.55 8.60 7.90 2dsqH1 GLU 149 HA -0.67 0.16 0.51 -0.75 4.29 3.54 2dsqH1 GLU 149 HB2 -0.13 -0.00 -0.31 -0.04 2.09 1.60 2dsqH1 GLU 149 HB3 -0.17 -0.14 0.22 -0.04 1.99 1.87 2dsqH1 GLU 149 HG2 -0.19 -0.18 0.21 -0.04 2.34 2.14 2dsqH1 GLU 149 HG3 -0.25 0.11 0.32 -0.04 2.34 2.48 2dsqH1 PRO 150 HA -0.08 0.03 0.37 -0.51 4.44 4.24 2dsqH1 PRO 150 HB2 0.21 0.07 -0.02 -0.04 2.28 2.50 2dsqH1 PRO 150 HB3 0.06 0.01 0.13 -0.04 2.02 2.18 2dsqH1 PRO 150 HG2 0.01 -0.04 0.12 -0.04 2.03 2.08 2dsqH1 PRO 150 HG3 0.15 0.29 0.18 -0.04 2.03 2.60 2dsqH1 PRO 150 HD2 -1.46 0.15 0.04 -0.04 3.68 2.38 2dsqH1 PRO 150 HD3 -0.54 0.09 0.04 -0.04 3.65 3.19 2dsqH1 CYS 151 H -0.44 0.33 0.04 -0.55 8.50 7.88 2dsqH1 CYS 151 HA -0.52 0.07 0.44 -0.75 4.58 3.82 2dsqH1 CYS 151 HB2 -1.73 -0.05 -0.25 -0.04 2.97 0.90 2dsqH1 CYS 151 HB3 -0.57 0.16 -0.29 -0.04 2.97 2.24 2dsqH1 ARG 152 H -0.34 0.43 -0.06 -0.55 8.46 7.93 2dsqH1 ARG 152 HA -0.43 0.02 0.41 -0.75 4.34 3.58 2dsqH1 ARG 152 HB2 -0.26 0.00 0.18 -0.04 1.90 1.79 2dsqH1 ARG 152 HB3 -0.25 0.16 0.17 -0.04 1.80 1.84 2dsqH1 ARG 152 HG2 -0.73 -0.04 -0.17 -0.04 1.67 0.68 2dsqH1 ARG 152 HG3 -0.42 -0.02 0.04 -0.04 1.67 1.24 2dsqH1 ARG 152 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 2dsqH1 ARG 152 HD3 0.12 -0.03 -0.02 -0.04 3.22 3.25 2dsqH1 ILE 153 H -0.20 0.44 -0.17 -0.55 8.25 7.76 2dsqH1 ILE 153 HA -0.06 0.00 0.41 -0.75 4.18 3.78 2dsqH1 ILE 153 HB -0.05 0.15 0.16 -0.04 1.89 2.11 2dsqH1 ILE 153 HG12 -0.09 0.26 0.09 -0.04 1.49 1.72 2dsqH1 ILE 153 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.12 2dsqH1 ILE 153 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.81 2dsqH1 ILE 153 HD13 0.02 -0.02 -0.00 -0.04 0.88 0.84 2dsqH1 GLU 154 H -0.09 0.45 -0.09 -0.55 8.60 8.32 2dsqH1 GLU 154 HA 0.02 -0.01 0.40 -0.75 4.29 3.94 2dsqH1 GLU 154 HB2 0.07 0.09 0.17 -0.04 2.09 2.38 2dsqH1 GLU 154 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 2dsqH1 GLU 154 HG2 0.10 -0.03 0.04 -0.04 2.34 2.41 2dsqH1 GLU 154 HG3 0.11 -0.03 0.05 -0.04 2.34 2.43 2dsqH1 LEU 155 H -0.20 0.57 -0.24 -0.55 8.37 7.95 2dsqH1 LEU 155 HA -0.09 0.01 0.39 -0.75 4.35 3.91 2dsqH1 LEU 155 HB2 -0.22 0.03 0.06 -0.04 1.64 1.47 2dsqH1 LEU 155 HB3 -0.40 0.12 0.16 -0.04 1.64 1.48 2dsqH1 LEU 155 HG -0.06 -0.05 -0.06 -0.04 1.64 1.43 2dsqH1 LEU 155 HD13 -0.09 0.01 0.05 -0.04 0.93 0.86 2dsqH1 LEU 155 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 2dsqH1 TYR 156 H -0.22 0.54 -0.04 -0.55 8.29 8.02 2dsqH1 TYR 156 HA -0.03 0.01 0.56 -0.75 4.56 4.35 2dsqH1 TYR 156 HB2 -0.02 0.10 0.17 -0.04 3.06 3.27 2dsqH1 TYR 156 HB3 -0.02 -0.05 0.04 -0.04 2.98 2.91 2dsqH1 TYR 156 HD2 -0.03 -0.02 -0.03 -0.04 7.15 7.03 2dsqH1 TYR 156 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.72 2dsqH1 ARG 157 H 0.07 0.51 -0.04 -0.55 8.46 8.45 2dsqH1 ARG 157 HA 0.05 0.01 0.44 -0.75 4.34 4.09 2dsqH1 ARG 157 HB2 0.04 0.09 0.08 -0.04 1.90 2.07 2dsqH1 ARG 157 HB3 0.04 -0.05 0.09 -0.04 1.80 1.83 2dsqH1 ARG 157 HG2 0.05 0.48 0.15 -0.04 1.67 2.31 2dsqH1 ARG 157 HG3 0.04 -0.07 -0.02 -0.04 1.67 1.58 2dsqH1 ARG 157 HD2 0.05 -0.02 0.00 -0.04 3.22 3.21 2dsqH1 ARG 157 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 2dsqH1 VAL 158 H 0.02 0.43 -0.28 -0.55 8.24 7.86 2dsqH1 VAL 158 HA 0.01 0.05 0.54 -0.75 4.13 3.97 2dsqH1 VAL 158 HB -0.03 0.04 0.20 -0.04 2.12 2.30 2dsqH1 VAL 158 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 2dsqH1 VAL 158 HG23 0.05 0.04 0.04 -0.04 0.95 1.04 2dsqH1 VAL 159 H 0.02 0.64 0.09 -0.55 8.24 8.44 2dsqH1 VAL 159 HA -0.03 -0.02 0.43 -0.75 4.13 3.77 2dsqH1 VAL 159 HB 0.08 0.07 0.23 -0.04 2.12 2.45 2dsqH1 VAL 159 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 2dsqH1 VAL 159 HG23 0.03 0.01 0.09 -0.04 0.95 1.04 2dsqH1 GLU 160 H 0.03 0.49 -0.19 -0.55 8.60 8.38 2dsqH1 GLU 160 HA -0.01 0.01 0.43 -0.75 4.29 3.97 2dsqH1 GLU 160 HB2 0.02 0.10 0.10 -0.04 2.09 2.27 2dsqH1 GLU 160 HB3 -0.00 -0.05 0.00 -0.04 1.99 1.90 2dsqH1 GLU 160 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2dsqH1 GLU 160 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 2dsqH1 SER 161 H -0.00 0.30 -0.28 -0.55 8.46 7.93 2dsqH1 SER 161 HA -0.01 -0.06 0.43 -0.75 4.49 4.10 2dsqH1 SER 161 HB2 -0.02 0.19 0.17 -0.04 3.95 4.26 2dsqH1 SER 161 HB3 -0.01 -0.11 0.03 -0.04 3.93 3.80 2dsqH1 LEU 162 H -0.06 0.31 -0.45 -0.55 8.37 7.62 2dsqH1 LEU 162 HA -0.09 0.11 0.70 -0.75 4.35 4.32 2dsqH1 LEU 162 HB2 -0.14 0.08 0.15 -0.04 1.64 1.69 2dsqH1 LEU 162 HB3 -0.20 -0.08 0.19 -0.04 1.64 1.51 2dsqH1 LEU 162 HG -0.16 0.09 -0.26 -0.04 1.64 1.26 2dsqH1 LEU 162 HD13 -0.52 -0.03 -0.04 -0.04 0.93 0.30 2dsqH1 LEU 162 HD23 -0.26 -0.01 -3.56 -0.04 0.89 -2.99 2dsqH1 PHE 176 HA 0.07 -0.07 0.25 -0.75 4.62 4.12 2dsqH1 PHE 176 HB2 0.05 -0.02 0.07 -0.04 3.15 3.20 2dsqH1 PHE 176 HB3 0.06 -0.01 0.09 -0.04 3.06 3.16 2dsqH1 PHE 176 HD2 0.03 0.02 -0.23 -0.04 7.28 7.07 2dsqH1 PHE 176 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 2dsqH1 PHE 176 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.24 2dsqH1 TYR 177 H 0.29 0.18 0.02 -0.55 8.29 8.23 2dsqH1 TYR 177 HA 0.27 0.14 0.39 -0.75 4.56 4.60 2dsqH1 TYR 177 HB2 0.26 0.12 0.05 -0.04 3.06 3.44 2dsqH1 TYR 177 HB3 0.19 -0.05 0.01 -0.04 2.98 3.09 2dsqH1 TYR 177 HD2 0.16 0.09 -0.10 -0.04 7.15 7.27 2dsqH1 TYR 177 HE2 0.06 -0.09 -0.15 -0.04 6.85 6.63 2dsqH1 LEU 178 H -0.04 0.25 0.02 -0.55 8.37 8.06 2dsqH1 LEU 178 HA -0.28 0.21 0.86 -0.75 4.35 4.39 2dsqH1 LEU 178 HB2 0.24 -0.03 -0.05 -0.04 1.64 1.76 2dsqH1 LEU 178 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 2dsqH1 LEU 178 HG -0.08 0.14 -0.00 -0.04 1.64 1.66 2dsqH1 LEU 178 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 2dsqH1 LEU 178 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2dsqH1 PRO 179 HA -0.11 0.03 0.48 -0.51 4.44 4.33 2dsqH1 PRO 179 HB2 -0.05 -0.02 -0.17 -0.04 2.28 2.00 2dsqH1 PRO 179 HB3 0.20 0.05 0.00 -0.04 2.02 2.23 2dsqH1 PRO 179 HG2 -0.13 -0.02 0.01 -0.04 2.03 1.85 2dsqH1 PRO 179 HG3 -0.03 0.05 -0.10 -0.04 2.03 1.91 2dsqH1 PRO 179 HD2 -0.24 0.10 0.22 -0.04 3.68 3.72 2dsqH1 PRO 179 HD3 -0.51 0.19 -0.01 -0.04 3.65 3.28 2dsqH1 ASN 180 H 0.02 0.17 0.14 -0.55 8.53 8.31 2dsqH1 ASN 180 HA -0.03 0.22 1.00 -0.75 4.76 5.20 2dsqH1 ASN 180 HB2 0.10 0.01 0.03 -0.04 2.88 2.98 2dsqH1 ASN 180 HB3 -0.01 0.03 0.07 -0.04 2.79 2.84 2dsqH1 ASN 180 HD21 -0.07 0.59 0.47 -0.04 7.03 7.98 2dsqH1 ASN 180 HD22 -0.03 -0.11 0.21 -0.04 7.74 7.76 2dsqH1 CYS 181 H -0.09 0.22 -0.05 -0.55 8.50 8.03 2dsqH1 CYS 181 HA -0.22 0.13 0.80 -0.75 4.58 4.54 2dsqH1 CYS 181 HB2 -0.17 0.00 -0.10 -0.04 2.97 2.67 2dsqH1 CYS 181 HB3 -0.26 0.08 -0.10 -0.04 2.97 2.64 2dsqH1 ASN 182 H -0.32 0.31 0.01 -0.55 8.53 7.98 2dsqH1 ASN 182 HA -0.07 0.22 0.79 -0.75 4.76 4.95 2dsqH1 ASN 182 HB2 -0.09 -0.10 0.13 -0.04 2.88 2.79 2dsqH1 ASN 182 HB3 -1.02 0.06 -0.00 -0.04 2.79 1.78 2dsqH1 ASN 182 HD21 -0.07 0.06 -0.29 -0.04 7.03 6.69 2dsqH1 ASN 182 HD22 -0.57 0.00 -0.52 -0.04 7.74 6.61 2dsqH1 LYS 183 H -0.00 0.14 0.10 -0.55 8.42 8.11 2dsqH1 LYS 183 HA -0.01 0.12 0.27 -0.75 4.32 3.94 2dsqH1 ASN 184 H 0.02 0.01 -0.20 -0.55 8.53 7.82 2dsqH1 ASN 184 HA 0.07 0.08 0.33 -0.75 4.76 4.48 2dsqH1 ASN 184 HB2 0.19 -0.16 -0.01 -0.04 2.88 2.86 2dsqH1 ASN 184 HB3 0.35 0.12 0.04 -0.04 2.79 3.25 2dsqH1 ASN 184 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 2dsqH1 ASN 184 HD22 0.05 0.00 -0.01 -0.04 7.74 7.74 2dsqH1 GLY 185 H -0.05 0.63 -0.48 -0.55 8.43 7.99 2dsqH1 GLY 185 HA2 -0.17 0.03 0.31 -0.51 4.01 3.66 2dsqH1 GLY 185 HA3 -0.17 0.15 0.83 -0.51 4.01 4.30 2dsqH1 PHE 186 H 0.12 -0.05 -0.21 -0.55 8.34 7.65 2dsqH1 PHE 186 HA -0.09 0.08 0.79 -0.75 4.62 4.64 2dsqH1 PHE 186 HB2 -0.01 -0.12 0.02 -0.04 3.15 3.00 2dsqH1 PHE 186 HB3 0.06 0.22 0.21 -0.04 3.06 3.51 2dsqH1 PHE 186 HD2 0.11 0.04 0.07 -0.04 7.28 7.45 2dsqH1 PHE 186 HE2 0.11 0.09 0.04 -0.04 7.38 7.58 2dsqH1 PHE 186 HZ 0.07 0.05 -0.05 -0.04 7.32 7.35 2dsqH1 TYR 187 H 0.39 0.67 0.27 -0.55 8.29 9.07 2dsqH1 TYR 187 HA -0.05 0.14 0.73 -0.75 4.56 4.62 2dsqH1 TYR 187 HB2 -0.02 -0.07 -0.07 -0.04 3.06 2.87 2dsqH1 TYR 187 HB3 -0.02 0.32 -0.10 -0.04 2.98 3.15 2dsqH1 TYR 187 HD2 0.07 0.11 -0.14 -0.04 7.15 7.15 2dsqH1 TYR 187 HE2 0.08 0.02 -0.21 -0.04 6.85 6.69 2dsqH1 HIS 188 H 0.03 0.53 0.26 -0.55 8.41 8.69 2dsqH1 HIS 188 HA 0.01 0.05 0.74 -0.75 4.63 4.68 2dsqH1 HIS 188 HB2 -0.01 0.24 0.10 -0.04 3.26 3.54 2dsqH1 HIS 188 HB3 -0.03 -0.16 0.11 -0.04 3.20 3.07 2dsqH1 HIS 188 HD2 -0.00 -0.02 0.08 -0.04 6.97 6.98 2dsqH1 HIS 188 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.65 2dsqH1 SER 189 H 0.05 0.07 0.11 -0.55 8.46 8.15 2dsqH1 SER 189 HA -0.08 0.14 0.52 -0.75 4.49 4.32 2dsqH1 SER 189 HB2 -0.09 -0.08 0.09 -0.04 3.95 3.83 2dsqH1 SER 189 HB3 -0.13 0.39 0.24 -0.04 3.93 4.39 2dsqH1 ARG 190 H -0.04 -0.02 -0.03 -0.55 8.46 7.82 2dsqH1 ARG 190 HA -0.17 0.15 0.54 -0.75 4.34 4.10 2dsqH1 GLN 191 H -0.47 0.53 0.31 -0.55 8.47 8.29 2dsqH1 GLN 191 HA -0.30 -0.04 0.54 -0.75 4.36 3.81 2dsqH1 CYS 192 H -0.49 0.46 0.36 -0.55 8.50 8.28 2dsqH1 CYS 192 HA -0.15 0.13 0.21 -0.75 4.58 4.01 2dsqH1 CYS 192 HB2 -0.23 -0.01 -0.06 -0.04 2.97 2.63 2dsqH1 CYS 192 HB3 -0.12 0.10 0.05 -0.04 2.97 2.96 2dsqH1 GLY 201 HA2 0.03 0.02 0.78 -0.51 4.01 4.33 2dsqH1 GLY 201 HA3 0.01 -0.08 0.39 -0.51 4.01 3.82 2dsqH1 LEU 202 H 0.06 0.18 -0.28 -0.55 8.37 7.78 2dsqH1 LEU 202 HA 0.11 0.04 0.31 -0.75 4.35 4.05 2dsqH1 LEU 202 HB2 0.16 -0.01 -0.34 -0.04 1.64 1.42 2dsqH1 LEU 202 HB3 0.34 -0.01 -0.17 -0.04 1.64 1.75 2dsqH1 LEU 202 HG 0.08 0.23 0.11 -0.04 1.64 2.02 2dsqH1 LEU 202 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.82 2dsqH1 LEU 202 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 2dsqH1 CYS 203 H 0.14 0.35 0.08 -0.55 8.50 8.52 2dsqH1 CYS 203 HA -0.24 0.05 1.20 -0.75 4.58 4.84 2dsqH1 CYS 203 HB2 -0.02 0.27 0.15 -0.04 2.97 3.33 2dsqH1 CYS 203 HB3 -0.11 -0.06 -0.06 -0.04 2.97 2.70 2dsqH1 TRP 204 H -0.56 0.84 0.39 -0.55 7.97 8.09 2dsqH1 TRP 204 HA -0.05 0.23 0.75 -0.75 4.62 4.80 2dsqH1 TRP 204 HB2 -0.08 0.02 0.05 -0.04 3.23 3.18 2dsqH1 TRP 204 HB3 -0.06 -0.00 -0.11 -0.04 3.23 3.02 2dsqH1 TRP 204 HD1 -0.10 0.05 -0.38 -0.04 7.22 6.74 2dsqH1 TRP 204 HE1 -0.11 -0.01 -0.14 -0.04 10.20 9.91 2dsqH1 TRP 204 HE3 -0.06 -0.11 -0.42 -0.04 7.59 6.95 2dsqH1 TRP 204 HZ2 -0.74 -0.03 -0.13 -0.04 7.44 6.50 2dsqH1 TRP 204 HZ3 -0.09 0.05 -0.22 -0.04 7.13 6.83 2dsqH1 TRP 204 HH2 -0.64 0.03 -0.13 -0.04 7.19 6.40 2dsqH1 CYS 205 H 0.10 0.22 0.13 -0.55 8.50 8.40 2dsqH1 CYS 205 HA -0.10 0.43 0.88 -0.75 4.58 5.04 2dsqH1 CYS 205 HB2 -0.07 0.01 0.07 -0.04 2.97 2.94 2dsqH1 CYS 205 HB3 -0.11 -0.04 0.03 -0.04 2.97 2.82 2dsqH1 VAL 206 H -0.13 0.24 0.37 -0.55 8.24 8.17 2dsqH1 VAL 206 HA -0.20 0.26 0.87 -0.75 4.13 4.31 2dsqH1 VAL 206 HB -0.22 -0.23 -0.12 -0.04 2.12 1.51 2dsqH1 VAL 206 HG13 0.16 0.01 -0.46 -0.04 0.97 0.64 2dsqH1 VAL 206 HG23 -0.10 0.02 -0.16 -0.04 0.95 0.67 2dsqH1 TYR 207 H -0.25 0.28 0.14 -0.55 8.29 7.91 2dsqH1 TYR 207 HA -0.60 0.24 0.86 -0.75 4.56 4.31 2dsqH1 TYR 207 HB2 -0.59 -0.16 0.19 -0.04 3.06 2.45 2dsqH1 TYR 207 HB3 -2.11 -0.06 0.07 -0.04 2.98 0.83 2dsqH1 TYR 207 HD2 -0.22 -0.02 -0.01 -0.04 7.15 6.86 2dsqH1 TYR 207 HE2 0.09 0.05 -0.05 -0.04 6.85 6.89 2dsqH1 PRO 208 HA 0.03 0.16 0.31 -0.51 4.44 4.43 2dsqH1 PRO 208 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2dsqH1 PRO 208 HB3 0.00 0.13 0.14 -0.04 2.02 2.24 2dsqH1 PRO 208 HG2 -0.08 0.03 0.11 -0.04 2.03 2.05 2dsqH1 PRO 208 HG3 -0.08 0.04 0.09 -0.04 2.03 2.03 2dsqH1 PRO 208 HD2 -0.98 0.07 0.23 -0.04 3.68 2.96 2dsqH1 PRO 208 HD3 -0.32 0.27 0.25 -0.04 3.65 3.81 2dsqH1 TRP 209 H -0.93 0.03 -0.29 -0.55 7.97 6.24 2dsqH1 TRP 209 HA 0.28 0.14 0.50 -0.75 4.62 4.78 2dsqH1 TRP 209 HB2 0.09 0.06 -0.02 -0.04 3.23 3.32 2dsqH1 TRP 209 HB3 -0.07 0.03 0.05 -0.04 3.23 3.19 2dsqH1 TRP 209 HD1 0.02 0.06 -0.05 -0.04 7.22 7.21 2dsqH1 TRP 209 HE1 -0.31 0.05 0.01 -0.04 10.20 9.90 2dsqH1 TRP 209 HE3 -0.05 0.01 0.01 -0.04 7.59 7.53 2dsqH1 TRP 209 HZ2 -0.53 0.04 0.02 -0.04 7.44 6.93 2dsqH1 TRP 209 HZ3 0.01 0.02 0.03 -0.04 7.13 7.16 2dsqH1 TRP 209 HH2 0.04 0.03 0.03 -0.04 7.19 7.25 2dsqH1 ASN 210 H -0.22 -0.04 -0.01 -0.55 8.53 7.73 2dsqH1 ASN 210 HA 0.26 0.28 0.98 -0.75 4.76 5.53 2dsqH1 ASN 210 HB2 0.17 0.06 0.06 -0.04 2.88 3.12 2dsqH1 ASN 210 HB3 0.38 0.02 -0.06 -0.04 2.79 3.10 2dsqH1 ASN 210 HD21 0.31 0.03 -0.01 -0.04 7.03 7.32 2dsqH1 ASN 210 HD22 0.36 0.04 -0.02 -0.04 7.74 8.09 2dsqH1 GLY 211 H -0.27 0.37 0.14 -0.55 8.43 8.13 2dsqH1 GLY 211 HA2 -0.68 0.06 0.25 -0.51 4.01 3.12 2dsqH1 GLY 211 HA3 -1.22 0.09 0.33 -0.51 4.01 2.70 2dsqH1 LYS 212 H -0.02 -0.09 -0.17 -0.55 8.42 7.59 2dsqH1 LYS 212 HA -0.02 0.19 0.70 -0.75 4.32 4.44 2dsqH1 LYS 212 HB2 0.18 -0.06 -0.04 -0.04 1.87 1.90 2dsqH1 LYS 212 HB3 0.06 0.06 0.05 -0.04 1.79 1.92 2dsqH1 LYS 212 HG2 0.03 0.09 -0.07 -0.04 1.46 1.47 2dsqH1 LYS 212 HG3 0.08 -0.08 -0.14 -0.04 1.46 1.27 2dsqH1 LYS 212 HD2 0.09 -0.01 -0.03 -0.04 1.69 1.70 2dsqH1 LYS 212 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 2dsqH1 LYS 212 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 2dsqH1 LYS 212 HE3 0.04 0.02 0.00 -0.04 2.99 3.02 2dsqH1 ARG 213 H -0.03 0.11 0.11 -0.55 8.46 8.10 2dsqH1 ARG 213 HA -0.01 0.27 0.58 -0.75 4.34 4.43 2dsqH1 ILE 214 H -0.19 0.42 0.19 -0.55 8.25 8.12 2dsqH1 ILE 214 HA -0.19 0.05 0.50 -0.75 4.18 3.79 2dsqH1 ILE 214 HB -0.20 -0.03 0.04 -0.04 1.89 1.67 2dsqH1 ILE 214 HG12 -1.86 -0.04 -0.12 -0.04 1.49 -0.57 2dsqH1 ILE 214 HG13 -0.75 0.01 -0.23 -0.04 1.21 0.20 2dsqH1 ILE 214 HG23 -0.07 0.05 -0.10 -0.04 0.93 0.76 2dsqH1 ILE 214 HD13 -0.36 0.01 -0.15 -0.04 0.88 0.34 2dsqH1 PRO 215 HA 0.01 0.07 0.53 -0.51 4.44 4.54 2dsqH1 PRO 215 HB2 0.05 0.01 0.02 -0.04 2.28 2.31 2dsqH1 PRO 215 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 2dsqH1 PRO 215 HG2 0.10 0.00 0.08 -0.04 2.03 2.17 2dsqH1 PRO 215 HG3 0.07 0.08 0.09 -0.04 2.03 2.23 2dsqH1 PRO 215 HD2 0.17 0.04 0.20 -0.04 3.68 4.05 2dsqH1 PRO 215 HD3 0.18 0.21 0.28 -0.04 3.65 4.28 2dsqH1 GLY 216 H 0.01 0.14 0.12 -0.55 8.43 8.15 2dsqH1 GLY 216 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2dsqH1 GLY 216 HA3 0.01 0.07 0.43 -0.51 4.01 4.01 2dsqH1 SER 217 H -0.01 0.29 -0.76 -0.55 8.46 7.44 2dsqH1 SER 217 HA -0.01 0.14 0.68 -0.75 4.49 4.55 2dsqH1 SER 217 HB2 -0.04 -0.06 -0.03 -0.04 3.95 3.77 2dsqH1 SER 217 HB3 -0.04 0.25 0.09 -0.04 3.93 4.18 2dsqH1 PRO 218 HA 0.01 0.05 0.34 -0.51 4.44 4.34 2dsqH1 PRO 218 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 2dsqH1 PRO 218 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 2dsqH1 PRO 218 HG2 0.01 0.02 0.01 -0.04 2.03 2.04 2dsqH1 PRO 218 HG3 0.01 0.09 0.06 -0.04 2.03 2.15 2dsqH1 PRO 218 HD2 0.00 -0.00 0.09 -0.04 3.68 3.73 2dsqH1 PRO 218 HD3 0.00 0.22 0.24 -0.04 3.65 4.07 2dsqH1 GLU 219 H 0.03 0.13 0.11 -0.55 8.60 8.32 2dsqH1 GLU 219 HA 0.14 0.44 1.11 -0.75 4.29 5.22 2dsqH1 GLU 219 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 2dsqH1 GLU 219 HB3 0.01 -0.07 0.21 -0.04 1.99 2.10 2dsqH1 GLU 219 HG2 0.14 -0.03 -0.18 -0.04 2.34 2.23 2dsqH1 GLU 219 HG3 0.34 0.05 -0.18 -0.04 2.34 2.50 2dsqH1 ILE 220 H 0.07 0.38 0.14 -0.55 8.25 8.29 2dsqH1 ILE 220 HA 0.04 0.20 1.01 -0.75 4.18 4.67 2dsqH1 ILE 220 HB 0.02 0.00 -0.15 -0.04 1.89 1.72 2dsqH1 ILE 220 HG12 0.02 -0.00 -0.20 -0.04 1.49 1.26 2dsqH1 ILE 220 HG13 0.02 0.04 -0.31 -0.04 1.21 0.91 2dsqH1 ILE 220 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.66 2dsqH1 ILE 220 HD13 0.00 0.05 -0.29 -0.04 0.88 0.60 2dsqH1 ARG 221 H 0.03 0.16 0.08 -0.55 8.46 8.18 2dsqH1 ARG 221 HA 0.03 0.03 0.36 -0.75 4.34 4.00 2dsqH1 GLY 222 H 0.01 0.56 0.13 -0.55 8.43 8.58 2dsqH1 GLY 222 HA2 -0.01 -0.00 0.26 -0.51 4.01 3.74 2dsqH1 GLY 222 HA3 -0.00 0.09 0.33 -0.51 4.01 3.91 2dsqH1 ASP 223 H -0.02 0.11 0.05 -0.55 8.40 7.99 2dsqH1 ASP 223 HA -0.03 0.07 0.46 -0.75 4.63 4.37 2dsqH1 ASP 223 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 2dsqH1 ASP 223 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 2dsqH1 PRO 224 HA -0.00 0.09 0.30 -0.51 4.44 4.31 2dsqH1 PRO 224 HB2 -0.03 -0.24 -0.02 -0.04 2.28 1.95 2dsqH1 PRO 224 HB3 -0.01 0.15 -0.06 -0.04 2.02 2.06 2dsqH1 PRO 224 HG2 -0.07 -0.07 -0.09 -0.04 2.03 1.76 2dsqH1 PRO 224 HG3 -0.02 0.16 -0.09 -0.04 2.03 2.04 2dsqH1 PRO 224 HD2 -0.05 -0.05 0.17 -0.04 3.68 3.71 2dsqH1 PRO 224 HD3 -0.04 0.29 0.30 -0.04 3.65 4.15 2dsqH1 ASN 225 H -0.01 0.15 0.08 -0.55 8.53 8.20 2dsqH1 ASN 225 HA -0.03 -0.05 0.24 -0.75 4.76 4.16 2dsqH1 ASN 225 HB2 -0.02 -0.04 -0.14 -0.04 2.88 2.64 2dsqH1 ASN 225 HB3 -0.02 0.06 -0.02 -0.04 2.79 2.77 2dsqH1 ASN 225 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.91 2dsqH1 ASN 225 HD22 -0.04 -0.12 0.00 -0.04 7.74 7.55 2dsqH1 CYS 226 H -0.04 0.05 -0.01 -0.55 8.50 7.94 2dsqH1 CYS 226 HA -0.03 0.27 0.48 -0.75 4.58 4.54 2dsqH1 CYS 226 HB2 -0.05 -0.05 0.06 -0.04 2.97 2.89 2dsqH1 CYS 226 HB3 -0.06 0.07 0.03 -0.04 2.97 2.97