============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 10 0.840 41.234 6.571 4.626 -99.200 -91.000 PHE 24 1.000 34.120 4.182 -3.811 -99.200 -91.000 HIS 26 0.900 37.344 7.930 3.929 -99.200 -91.000 TYR 46 0.840 29.826 -0.615 13.966 -99.200 -91.000 TYR 58 0.840 37.051 -9.556 10.674 -99.200 -91.000 PHE 59 1.000 34.875 0.263 7.155 -99.200 -91.000 HIS 60 0.900 33.566 -1.861 14.509 -99.200 -91.000 HIS 64 0.900 28.644 7.377 4.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2sA1 THR 179 HA 0.01 0.03 0.18 -0.75 4.39 3.86 3d2sA1 THR 179 HB 0.01 0.01 0.13 -0.04 4.32 4.43 3d2sA1 THR 179 HG23 0.00 0.00 0.05 -0.04 1.22 1.24 3d2sA1 ASP 180 H -0.00 0.20 0.11 -0.55 8.40 8.15 3d2sA1 ASP 180 HA 0.01 0.18 0.68 -0.75 4.63 4.73 3d2sA1 ASP 180 HB2 -0.05 -0.03 0.23 -0.04 2.71 2.82 3d2sA1 ASP 180 HB3 -0.02 0.01 0.06 -0.04 2.70 2.71 3d2sA1 ARG 181 H 0.01 0.25 -0.20 -0.55 8.46 7.97 3d2sA1 ARG 181 HA 0.01 0.28 0.95 -0.75 4.34 4.82 3d2sA1 ARG 181 HB2 0.01 -0.00 -0.02 -0.04 1.90 1.84 3d2sA1 ARG 181 HB3 -0.00 -0.01 0.00 -0.04 1.80 1.75 3d2sA1 ARG 181 HG2 -0.02 0.10 -0.68 -0.04 1.67 1.02 3d2sA1 ARG 181 HG3 -0.01 -0.02 -0.15 -0.04 1.67 1.45 3d2sA1 ARG 181 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.06 3d2sA1 ARG 181 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3d2sA1 LEU 182 H 0.02 0.49 0.28 -0.55 8.37 8.61 3d2sA1 LEU 182 HA 0.05 0.20 0.78 -0.75 4.35 4.62 3d2sA1 LEU 182 HB2 0.08 -0.08 -0.03 -0.04 1.64 1.56 3d2sA1 LEU 182 HB3 0.07 0.05 -0.00 -0.04 1.64 1.71 3d2sA1 LEU 182 HG 0.11 -0.03 -0.44 -0.04 1.64 1.23 3d2sA1 LEU 182 HD13 0.26 -0.00 -0.13 -0.04 0.93 1.01 3d2sA1 LEU 182 HD23 0.06 0.05 0.10 -0.04 0.89 1.06 3d2sA1 GLU 183 H 0.09 0.19 0.17 -0.55 8.60 8.51 3d2sA1 GLU 183 HA -0.01 0.19 0.74 -0.75 4.29 4.46 3d2sA1 GLU 183 HB2 0.05 -0.00 0.10 -0.04 2.09 2.21 3d2sA1 GLU 183 HB3 0.22 -0.04 0.15 -0.04 1.99 2.29 3d2sA1 GLU 183 HG2 -0.27 0.04 -0.20 -0.04 2.34 1.87 3d2sA1 GLU 183 HG3 -0.10 0.17 0.13 -0.04 2.34 2.50 3d2sA1 VAL 184 H -0.07 0.76 0.42 -0.55 8.24 8.80 3d2sA1 VAL 184 HA -0.06 0.04 0.59 -0.75 4.13 3.95 3d2sA1 VAL 184 HB -0.06 0.03 0.03 -0.04 2.12 2.08 3d2sA1 VAL 184 HG13 0.01 0.03 -0.14 -0.04 0.97 0.82 3d2sA1 VAL 184 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.63 3d2sA1 CYS 185 H 0.06 0.68 0.18 -0.55 8.50 8.88 3d2sA1 CYS 185 HA -0.06 0.06 0.59 -0.75 4.58 4.41 3d2sA1 CYS 185 HB2 0.32 0.12 -0.08 -0.04 2.97 3.29 3d2sA1 CYS 185 HB3 0.01 0.04 0.13 -0.04 2.97 3.10 3d2sA1 ARG 186 H -0.18 0.24 0.18 -0.55 8.46 8.16 3d2sA1 ARG 186 HA -0.05 0.15 0.45 -0.75 4.34 4.13 3d2sA1 ARG 186 HB2 -0.08 -0.05 0.08 -0.04 1.90 1.82 3d2sA1 ARG 186 HB3 -0.06 0.04 -0.03 -0.04 1.80 1.71 3d2sA1 ARG 186 HG2 -0.10 0.04 0.02 -0.04 1.67 1.59 3d2sA1 ARG 186 HG3 -0.19 0.07 0.10 -0.04 1.67 1.61 3d2sA1 ARG 186 HD2 -0.08 -0.03 0.00 -0.04 3.22 3.07 3d2sA1 ARG 186 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.12 3d2sA1 GLU 187 H 0.02 0.09 -0.16 -0.55 8.60 8.01 3d2sA1 GLU 187 HA -0.00 0.18 0.33 -0.75 4.29 4.04 3d2sA1 GLU 187 HB2 0.08 -0.09 -0.10 -0.04 2.09 1.94 3d2sA1 GLU 187 HB3 0.04 0.22 -0.44 -0.04 1.99 1.77 3d2sA1 GLU 187 HG2 0.04 -0.07 0.01 -0.04 2.34 2.28 3d2sA1 GLU 187 HG3 0.06 0.04 0.00 -0.04 2.34 2.40 3d2sA1 TYR 188 H 0.07 0.09 -0.35 -0.55 8.29 7.54 3d2sA1 TYR 188 HA -0.16 -0.06 0.47 -0.75 4.56 4.06 3d2sA1 TYR 188 HB2 -0.82 -0.07 0.05 -0.04 3.06 2.18 3d2sA1 TYR 188 HB3 -0.34 0.17 0.11 -0.04 2.98 2.88 3d2sA1 TYR 188 HD2 -0.24 0.00 -0.01 -0.04 7.15 6.86 3d2sA1 TYR 188 HE2 -0.02 0.07 -0.07 -0.04 6.85 6.79 3d2sA1 GLN 189 H 0.00 0.41 -0.23 -0.55 8.47 8.10 3d2sA1 GLN 189 HA -0.24 0.05 0.31 -0.75 4.36 3.72 3d2sA1 GLN 189 HB2 -0.05 0.10 0.11 -0.04 2.15 2.27 3d2sA1 GLN 189 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.90 3d2sA1 GLN 189 HG2 -0.01 -0.01 -0.02 -0.04 2.40 2.32 3d2sA1 GLN 189 HG3 0.05 0.18 0.00 -0.04 2.39 2.57 3d2sA1 GLN 189 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 3d2sA1 GLN 189 HE22 -0.02 0.01 -0.07 -0.04 7.69 7.58 3d2sA1 ARG 190 H -0.07 0.33 -0.31 -0.55 8.46 7.86 3d2sA1 ARG 190 HA -0.07 0.20 0.90 -0.75 4.34 4.61 3d2sA1 ARG 190 HB2 -0.04 -0.02 0.17 -0.04 1.90 1.96 3d2sA1 ARG 190 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 3d2sA1 ARG 190 HG2 -0.04 0.27 0.02 -0.04 1.67 1.88 3d2sA1 ARG 190 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.56 3d2sA1 ARG 190 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.13 3d2sA1 ARG 190 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 3d2sA1 GLY 191 H -0.15 0.42 -0.43 -0.55 8.43 7.72 3d2sA1 GLY 191 HA2 -0.14 0.01 0.32 -0.51 4.01 3.70 3d2sA1 GLY 191 HA3 -0.08 0.02 0.36 -0.51 4.01 3.80 3d2sA1 ASN 192 H -0.03 0.50 0.07 -0.55 8.53 8.53 3d2sA1 ASN 192 HA 0.01 0.20 0.66 -0.75 4.76 4.87 3d2sA1 ASN 192 HB2 -0.02 0.16 -0.42 -0.04 2.88 2.56 3d2sA1 ASN 192 HB3 0.01 -0.18 0.00 -0.04 2.79 2.58 3d2sA1 ASN 192 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3d2sA1 ASN 192 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65 3d2sA1 CYS 193 H 0.06 0.18 -0.17 -0.55 8.50 8.03 3d2sA1 CYS 193 HA 0.09 0.13 0.70 -0.75 4.58 4.75 3d2sA1 CYS 193 HB2 0.13 -0.10 -0.13 -0.04 2.97 2.83 3d2sA1 CYS 193 HB3 0.23 0.06 0.09 -0.04 2.97 3.31 3d2sA1 ASN 194 H 0.06 0.28 0.13 -0.55 8.53 8.45 3d2sA1 ASN 194 HA 0.05 0.13 0.35 -0.75 4.76 4.54 3d2sA1 ASN 194 HB2 0.04 0.00 0.12 -0.04 2.88 3.00 3d2sA1 ASN 194 HB3 0.03 0.04 -0.05 -0.04 2.79 2.77 3d2sA1 ASN 194 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 3d2sA1 ASN 194 HD22 0.02 -0.00 -0.00 -0.04 7.74 7.72 3d2sA1 ARG 195 H 0.07 -0.00 -0.17 -0.55 8.46 7.81 3d2sA1 ARG 195 HA 0.03 0.11 0.46 -0.75 4.34 4.19 3d2sA1 ARG 195 HB2 0.08 -0.14 -0.04 -0.04 1.90 1.76 3d2sA1 ARG 195 HB3 0.02 0.10 -0.36 -0.04 1.80 1.51 3d2sA1 ARG 195 HG2 0.01 0.08 -0.00 -0.04 1.67 1.72 3d2sA1 ARG 195 HG3 0.04 -0.07 -0.00 -0.04 1.67 1.59 3d2sA1 ARG 195 HD2 0.07 -0.12 0.01 -0.04 3.22 3.14 3d2sA1 ARG 195 HD3 0.02 0.19 0.05 -0.04 3.22 3.43 3d2sA1 GLY 196 H 0.12 0.07 -0.43 -0.55 8.43 7.64 3d2sA1 GLY 196 HA2 0.14 0.07 0.30 -0.51 4.01 4.01 3d2sA1 GLY 196 HA3 0.04 0.14 0.50 -0.51 4.01 4.18 3d2sA1 GLU 197 H 0.00 0.17 0.13 -0.55 8.60 8.35 3d2sA1 GLU 197 HA -0.77 0.07 0.22 -0.75 4.29 3.06 3d2sA1 GLU 197 HB2 -0.14 0.00 0.14 -0.04 2.09 2.06 3d2sA1 GLU 197 HB3 -0.05 -0.02 0.15 -0.04 1.99 2.02 3d2sA1 GLU 197 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 3d2sA1 GLU 197 HG3 -0.30 0.02 0.08 -0.04 2.34 2.09 3d2sA1 ASN 198 H -0.06 0.04 -0.09 -0.55 8.53 7.87 3d2sA1 ASN 198 HA -0.15 0.05 0.42 -0.75 4.76 4.32 3d2sA1 ASN 198 HB2 -0.07 -0.03 0.07 -0.04 2.88 2.81 3d2sA1 ASN 198 HB3 -0.13 0.07 -0.11 -0.04 2.79 2.58 3d2sA1 ASN 198 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3d2sA1 ASN 198 HD22 -0.01 -0.08 0.06 -0.04 7.74 7.67 3d2sA1 ASP 199 H -0.13 0.22 -0.40 -0.55 8.40 7.55 3d2sA1 ASP 199 HA -0.24 0.18 0.75 -0.75 4.63 4.57 3d2sA1 ASP 199 HB2 -0.05 0.25 0.02 -0.04 2.71 2.88 3d2sA1 ASP 199 HB3 -0.06 -0.07 0.13 -0.04 2.70 2.66 3d2sA1 CYS 200 H -0.09 0.32 -0.29 -0.55 8.50 7.89 3d2sA1 CYS 200 HA 0.01 0.03 0.80 -0.75 4.58 4.66 3d2sA1 CYS 200 HB2 0.06 0.03 -0.13 -0.04 2.97 2.89 3d2sA1 CYS 200 HB3 -0.08 0.16 0.02 -0.04 2.97 3.03 3d2sA1 ARG 201 H -0.14 0.07 0.11 -0.55 8.46 7.95 3d2sA1 ARG 201 HA -0.05 0.23 0.44 -0.75 4.34 4.20 3d2sA1 ARG 201 HB2 -0.32 0.05 0.15 -0.04 1.90 1.73 3d2sA1 ARG 201 HB3 -0.20 0.03 0.07 -0.04 1.80 1.66 3d2sA1 ARG 201 HG2 -0.65 -0.11 0.05 -0.04 1.67 0.92 3d2sA1 ARG 201 HG3 -1.76 0.01 -0.17 -0.04 1.67 -0.29 3d2sA1 ARG 201 HD2 -0.19 0.04 0.03 -0.04 3.22 3.05 3d2sA1 ARG 201 HD3 -0.22 -0.04 0.01 -0.04 3.22 2.93 3d2sA1 PHE 202 H 0.05 -0.00 -0.38 -0.55 8.34 7.45 3d2sA1 PHE 202 HA 0.02 0.27 0.84 -0.75 4.62 5.00 3d2sA1 PHE 202 HB2 0.08 -0.18 -0.07 -0.04 3.15 2.94 3d2sA1 PHE 202 HB3 0.02 0.10 -0.25 -0.04 3.06 2.89 3d2sA1 PHE 202 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.23 3d2sA1 PHE 202 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 3d2sA1 PHE 202 HZ 0.02 0.01 -0.03 -0.04 7.32 7.28 3d2sA1 ALA 203 H 0.12 0.68 0.23 -0.55 8.40 8.89 3d2sA1 ALA 203 HA 0.02 0.10 0.43 -0.75 4.34 4.14 3d2sA1 ALA 203 HB3 -0.57 -0.01 -0.13 -0.04 1.41 0.66 3d2sA1 HIS 204 H 0.04 0.22 0.03 -0.55 8.41 8.15 3d2sA1 HIS 204 HA -0.93 0.14 0.80 -0.75 4.63 3.88 3d2sA1 HIS 204 HB2 -0.22 0.00 0.20 -0.04 3.26 3.20 3d2sA1 HIS 204 HB3 -0.90 0.03 0.11 -0.04 3.20 2.40 3d2sA1 HIS 204 HD2 -0.13 0.07 -0.67 -0.04 6.97 6.19 3d2sA1 HIS 204 HE1 0.09 -0.08 -0.12 -0.04 7.75 7.59 3d2sA1 PRO 205 HA 0.16 0.07 0.44 -0.51 4.44 4.59 3d2sA1 PRO 205 HB2 0.00 0.18 -0.08 -0.04 2.28 2.34 3d2sA1 PRO 205 HB3 -0.39 -0.06 -0.06 -0.04 2.02 1.47 3d2sA1 PRO 205 HG2 0.03 0.11 -0.14 -0.04 2.03 1.99 3d2sA1 PRO 205 HG3 -0.14 0.02 -0.14 -0.04 2.03 1.73 3d2sA1 PRO 205 HD2 0.02 0.10 -0.00 -0.04 3.68 3.76 3d2sA1 PRO 205 HD3 -0.27 0.07 -0.42 -0.04 3.65 2.99 3d2sA1 ALA 206 H 0.15 0.07 0.12 -0.55 8.40 8.19 3d2sA1 ALA 206 HA 0.11 0.10 0.62 -0.75 4.34 4.43 3d2sA1 ALA 206 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 3d2sA1 ASP 207 H 0.06 0.13 0.15 -0.55 8.40 8.18 3d2sA1 ASP 207 HA 0.03 0.17 0.25 -0.75 4.63 4.33 3d2sA1 ASP 207 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 3d2sA1 ASP 207 HB3 0.00 0.04 0.05 -0.04 2.70 2.74 3d2sA1 SER 208 H 0.02 -0.03 -0.30 -0.55 8.46 7.61 3d2sA1 SER 208 HA 0.01 0.11 0.46 -0.75 4.49 4.32 3d2sA1 SER 208 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 3d2sA1 SER 208 HB3 0.00 -0.02 0.03 -0.04 3.93 3.89 3d2sA1 THR 209 H 0.04 0.31 -0.43 -0.55 8.28 7.64 3d2sA1 THR 209 HA 0.06 0.13 0.58 -0.75 4.39 4.40 3d2sA1 THR 209 HB 0.06 0.08 -0.02 -0.04 4.32 4.40 3d2sA1 THR 209 HG23 0.13 0.06 -0.05 -0.04 1.22 1.32 3d2sA1 MET 210 H 0.07 0.13 0.21 -0.55 8.47 8.33 3d2sA1 MET 210 HA 0.02 0.08 0.38 -0.75 4.52 4.24 3d2sA1 MET 210 HB2 0.04 0.05 0.14 -0.04 2.15 2.34 3d2sA1 MET 210 HB3 0.07 -0.07 0.16 -0.04 2.03 2.14 3d2sA1 MET 210 HG2 0.03 -0.06 -0.05 -0.04 2.63 2.52 3d2sA1 MET 210 HG3 0.02 0.04 -0.30 -0.04 2.56 2.27 3d2sA1 MET 210 HE3 0.02 0.00 0.02 -0.04 2.10 2.10 3d2sA1 ILE 211 H 0.01 0.18 0.18 -0.55 8.25 8.07 3d2sA1 ILE 211 HA -0.01 0.25 0.89 -0.75 4.18 4.55 3d2sA1 ILE 211 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 3d2sA1 ILE 211 HG12 -0.03 -0.02 -0.18 -0.04 1.49 1.22 3d2sA1 ILE 211 HG13 -0.00 0.16 -0.16 -0.04 1.21 1.16 3d2sA1 ILE 211 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.52 3d2sA1 ILE 211 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3d2sA1 ASP 212 H -0.01 0.63 0.24 -0.55 8.40 8.71 3d2sA1 ASP 212 HA -0.00 0.06 0.65 -0.75 4.63 4.58 3d2sA1 ASP 212 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 3d2sA1 ASP 212 HB3 -0.01 -0.07 0.21 -0.04 2.70 2.78 3d2sA1 THR 213 H -0.01 0.23 0.20 -0.55 8.28 8.16 3d2sA1 THR 213 HA -0.02 0.10 0.24 -0.75 4.39 3.96 3d2sA1 THR 213 HB -0.01 0.04 0.11 -0.04 4.32 4.41 3d2sA1 THR 213 HG23 -0.01 0.04 0.06 -0.04 1.22 1.27 3d2sA1 ASN 214 H -0.01 -0.01 -0.30 -0.55 8.53 7.66 3d2sA1 ASN 214 HA -0.01 0.16 0.46 -0.75 4.76 4.61 3d2sA1 ASN 214 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.81 3d2sA1 ASN 214 HB3 -0.01 0.06 0.02 -0.04 2.79 2.82 3d2sA1 ASN 214 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 3d2sA1 ASN 214 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 3d2sA1 ASP 215 H -0.02 0.03 -0.14 -0.55 8.40 7.73 3d2sA1 ASP 215 HA -0.02 0.27 0.74 -0.75 4.63 4.87 3d2sA1 ASP 215 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 3d2sA1 ASP 215 HB3 -0.01 0.03 -0.09 -0.04 2.70 2.59 3d2sA1 ASN 216 H -0.03 0.20 -0.07 -0.55 8.53 8.08 3d2sA1 ASN 216 HA -0.04 0.07 0.30 -0.75 4.76 4.35 3d2sA1 ASN 216 HB2 -0.05 0.01 -0.20 -0.04 2.88 2.61 3d2sA1 ASN 216 HB3 -0.07 0.10 0.13 -0.04 2.79 2.91 3d2sA1 ASN 216 HD21 -0.08 -0.05 -0.13 -0.04 7.03 6.73 3d2sA1 ASN 216 HD22 -0.12 0.05 0.07 -0.04 7.74 7.70 3d2sA1 THR 217 H -0.03 0.12 0.04 -0.55 8.28 7.86 3d2sA1 THR 217 HA -0.04 0.24 1.12 -0.75 4.39 4.96 3d2sA1 THR 217 HB -0.01 0.03 0.00 -0.04 4.32 4.30 3d2sA1 THR 217 HG23 -0.01 0.03 -0.33 -0.04 1.22 0.87 3d2sA1 VAL 218 H -0.05 0.65 0.35 -0.55 8.24 8.63 3d2sA1 VAL 218 HA -0.02 0.23 0.92 -0.75 4.13 4.51 3d2sA1 VAL 218 HB 0.00 0.03 0.02 -0.04 2.12 2.13 3d2sA1 VAL 218 HG13 -0.09 0.04 -0.20 -0.04 0.97 0.67 3d2sA1 VAL 218 HG23 -0.30 0.00 -0.12 -0.04 0.95 0.48 3d2sA1 THR 219 H 0.02 0.22 0.19 -0.55 8.28 8.15 3d2sA1 THR 219 HA -0.07 0.23 0.76 -0.75 4.39 4.56 3d2sA1 THR 219 HB -0.19 -0.07 0.15 -0.04 4.32 4.17 3d2sA1 THR 219 HG23 -0.71 0.03 -0.08 -0.04 1.22 0.42 3d2sA1 VAL 220 H -0.02 0.69 0.23 -0.55 8.24 8.60 3d2sA1 VAL 220 HA 0.19 0.12 0.63 -0.75 4.13 4.32 3d2sA1 VAL 220 HB 0.04 -0.04 0.05 -0.04 2.12 2.12 3d2sA1 VAL 220 HG13 0.07 0.01 -0.23 -0.04 0.97 0.77 3d2sA1 VAL 220 HG23 0.15 0.03 -0.26 -0.04 0.95 0.82 3d2sA1 CYS 221 H 0.18 0.80 0.19 -0.55 8.50 9.12 3d2sA1 CYS 221 HA 0.28 0.02 0.64 -0.75 4.58 4.77 3d2sA1 CYS 221 HB2 0.37 0.04 -0.16 -0.04 2.97 3.18 3d2sA1 CYS 221 HB3 0.18 0.09 0.10 -0.04 2.97 3.30 3d2sA1 MET 222 H 0.10 0.22 0.18 -0.55 8.47 8.42 3d2sA1 MET 222 HA 0.04 0.16 0.33 -0.75 4.52 4.29 3d2sA1 MET 222 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 3d2sA1 MET 222 HB3 0.02 0.05 0.03 -0.04 2.03 2.08 3d2sA1 MET 222 HG2 0.01 0.10 0.09 -0.04 2.63 2.78 3d2sA1 MET 222 HG3 0.01 0.01 0.02 -0.04 2.56 2.55 3d2sA1 MET 222 HE3 0.00 0.00 -0.08 -0.04 2.10 1.99 3d2sA1 ASP 223 H 0.09 0.05 -0.13 -0.55 8.40 7.86 3d2sA1 ASP 223 HA 0.01 0.16 0.39 -0.75 4.63 4.44 3d2sA1 ASP 223 HB2 0.07 -0.09 -0.05 -0.04 2.71 2.60 3d2sA1 ASP 223 HB3 0.03 0.10 -0.54 -0.04 2.70 2.25 3d2sA1 TYR 224 H 0.08 0.10 -0.39 -0.55 8.29 7.52 3d2sA1 TYR 224 HA -0.21 -0.08 0.32 -0.75 4.56 3.84 3d2sA1 TYR 224 HB2 -0.70 -0.09 0.06 -0.04 3.06 2.28 3d2sA1 TYR 224 HB3 -0.26 0.23 0.10 -0.04 2.98 3.01 3d2sA1 TYR 224 HD2 -0.39 0.02 -0.07 -0.04 7.15 6.67 3d2sA1 TYR 224 HE2 -0.12 0.15 -0.13 -0.04 6.85 6.71 3d2sA1 ILE 225 H 0.01 0.32 -0.21 -0.55 8.25 7.82 3d2sA1 ILE 225 HA -0.11 0.07 0.41 -0.75 4.18 3.79 3d2sA1 ILE 225 HB -0.02 0.13 0.05 -0.04 1.89 2.01 3d2sA1 ILE 225 HG12 0.04 0.10 0.04 -0.04 1.49 1.62 3d2sA1 ILE 225 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 3d2sA1 ILE 225 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3d2sA1 ILE 225 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.83 3d2sA1 LYS 226 H -0.08 0.26 -0.44 -0.55 8.42 7.61 3d2sA1 LYS 226 HA -0.08 0.19 0.84 -0.75 4.32 4.51 3d2sA1 LYS 226 HB2 -0.04 0.02 0.07 -0.04 1.87 1.87 3d2sA1 LYS 226 HB3 -0.05 -0.03 0.15 -0.04 1.79 1.82 3d2sA1 LYS 226 HG2 -0.03 0.07 -0.04 -0.04 1.46 1.41 3d2sA1 LYS 226 HG3 -0.02 -0.05 -0.00 -0.04 1.46 1.34 3d2sA1 LYS 226 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.63 3d2sA1 LYS 226 HD3 -0.04 0.10 -0.20 -0.04 1.68 1.49 3d2sA1 LYS 226 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3d2sA1 LYS 226 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3d2sA1 GLY 227 H -0.26 0.52 -0.29 -0.55 8.43 7.85 3d2sA1 GLY 227 HA2 -0.27 0.01 0.31 -0.51 4.01 3.55 3d2sA1 GLY 227 HA3 -0.14 0.07 0.50 -0.51 4.01 3.92 3d2sA1 ARG 228 H -0.08 0.51 -0.16 -0.55 8.46 8.18 3d2sA1 ARG 228 HA -0.02 0.24 0.78 -0.75 4.34 4.58 3d2sA1 ARG 228 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 3d2sA1 ARG 228 HB3 -0.01 -0.05 0.11 -0.04 1.80 1.81 3d2sA1 ARG 228 HG2 -0.04 0.15 -0.69 -0.04 1.67 1.05 3d2sA1 ARG 228 HG3 -0.04 0.08 -0.25 -0.04 1.67 1.43 3d2sA1 ARG 228 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3d2sA1 ARG 228 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.08 3d2sA1 CYS 229 H -0.01 0.19 -0.27 -0.55 8.50 7.86 3d2sA1 CYS 229 HA 0.05 0.13 0.97 -0.75 4.58 4.97 3d2sA1 CYS 229 HB2 0.06 -0.17 -0.11 -0.04 2.97 2.71 3d2sA1 CYS 229 HB3 0.06 0.10 0.05 -0.04 2.97 3.14 3d2sA1 SER 230 H 0.04 0.16 0.05 -0.55 8.46 8.16 3d2sA1 SER 230 HA 0.05 0.27 0.73 -0.75 4.49 4.79 3d2sA1 SER 230 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 3d2sA1 SER 230 HB3 0.02 0.06 -0.12 -0.04 3.93 3.85 3d2sA1 ARG 231 H 0.06 -0.03 -0.15 -0.55 8.46 7.78 3d2sA1 ARG 231 HA 0.02 0.07 0.39 -0.75 4.34 4.06 3d2sA1 ARG 231 HB2 0.03 -0.04 -0.07 -0.04 1.90 1.78 3d2sA1 ARG 231 HB3 -0.01 0.01 -0.23 -0.04 1.80 1.54 3d2sA1 ARG 231 HG2 -0.00 0.07 -0.00 -0.04 1.67 1.69 3d2sA1 ARG 231 HG3 0.02 -0.06 0.02 -0.04 1.67 1.61 3d2sA1 ARG 231 HD2 0.02 -0.07 0.01 -0.04 3.22 3.13 3d2sA1 ARG 231 HD3 -0.04 0.04 0.00 -0.04 3.22 3.18 3d2sA1 GLU 232 H 0.00 0.11 0.14 -0.55 8.60 8.31 3d2sA1 GLU 232 HA 0.01 0.13 0.35 -0.75 4.29 4.03 3d2sA1 GLU 232 HB2 0.00 0.03 0.13 -0.04 2.09 2.21 3d2sA1 GLU 232 HB3 -0.00 -0.05 0.10 -0.04 1.99 1.99 3d2sA1 GLU 232 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.15 3d2sA1 GLU 232 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 3d2sA1 LYS 233 H -0.02 0.04 -0.23 -0.55 8.42 7.66 3d2sA1 LYS 233 HA -0.04 0.20 0.74 -0.75 4.32 4.46 3d2sA1 LYS 233 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.85 3d2sA1 LYS 233 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.75 3d2sA1 LYS 233 HG2 -0.02 -0.07 -0.49 -0.04 1.46 0.85 3d2sA1 LYS 233 HG3 -0.02 -0.01 -0.07 -0.04 1.46 1.32 3d2sA1 LYS 233 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 3d2sA1 LYS 233 HD3 -0.03 0.09 0.08 -0.04 1.68 1.78 3d2sA1 LYS 233 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.90 3d2sA1 LYS 233 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 3d2sA1 CYS 234 H -0.09 0.24 -0.07 -0.55 8.50 8.03 3d2sA1 CYS 234 HA -0.08 0.04 0.59 -0.75 4.58 4.37 3d2sA1 CYS 234 HB2 0.01 0.04 -0.00 -0.04 2.97 2.98 3d2sA1 CYS 234 HB3 -0.23 0.12 0.05 -0.04 2.97 2.87 3d2sA1 LYS 235 H -0.27 0.09 0.16 -0.55 8.42 7.84 3d2sA1 LYS 235 HA -0.10 0.16 0.40 -0.75 4.32 4.02 3d2sA1 LYS 235 HB2 -0.83 -0.05 0.04 -0.04 1.87 0.99 3d2sA1 LYS 235 HB3 -0.18 0.02 0.08 -0.04 1.79 1.67 3d2sA1 LYS 235 HG2 -0.12 0.06 0.01 -0.04 1.46 1.38 3d2sA1 LYS 235 HG3 -0.21 -0.03 0.09 -0.04 1.46 1.26 3d2sA1 LYS 235 HD2 -0.23 -0.02 0.02 -0.04 1.69 1.41 3d2sA1 LYS 235 HD3 -0.08 0.02 0.03 -0.04 1.68 1.62 3d2sA1 LYS 235 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 3d2sA1 LYS 235 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 3d2sA1 TYR 236 H -0.09 -0.05 -0.23 -0.55 8.29 7.37 3d2sA1 TYR 236 HA 0.07 0.23 0.78 -0.75 4.56 4.89 3d2sA1 TYR 236 HB2 0.10 -0.13 -0.08 -0.04 3.06 2.90 3d2sA1 TYR 236 HB3 0.10 0.16 -0.25 -0.04 2.98 2.95 3d2sA1 TYR 236 HD2 0.05 0.03 -0.14 -0.04 7.15 7.05 3d2sA1 TYR 236 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 3d2sA1 PHE 237 H 0.34 0.73 0.27 -0.55 8.34 9.13 3d2sA1 PHE 237 HA -0.01 0.05 0.58 -0.75 4.62 4.48 3d2sA1 PHE 237 HB2 0.04 0.01 -0.01 -0.04 3.15 3.14 3d2sA1 PHE 237 HB3 0.04 0.05 -0.03 -0.04 3.06 3.08 3d2sA1 PHE 237 HD2 0.00 -0.03 -0.14 -0.04 7.28 7.07 3d2sA1 PHE 237 HE2 -0.02 0.10 -0.20 -0.04 7.38 7.22 3d2sA1 PHE 237 HZ -0.04 -0.00 -0.08 -0.04 7.32 7.16 3d2sA1 HIS 238 H -0.37 0.18 0.11 -0.55 8.41 7.78 3d2sA1 HIS 238 HA -0.59 0.14 0.80 -0.75 4.63 4.23 3d2sA1 HIS 238 HB2 -0.61 -0.02 0.19 -0.04 3.26 2.78 3d2sA1 HIS 238 HB3 -1.66 0.07 0.02 -0.04 3.20 1.58 3d2sA1 HIS 238 HD2 -0.17 -0.02 -0.53 -0.04 6.97 6.20 3d2sA1 HIS 238 HE1 -0.03 0.08 -0.05 -0.04 7.75 7.70 3d2sA1 PRO 239 HA -0.78 0.07 0.37 -0.51 4.44 3.59 3d2sA1 PRO 239 HB2 -0.05 0.13 -0.17 -0.04 2.28 2.14 3d2sA1 PRO 239 HB3 0.07 0.01 -0.07 -0.04 2.02 1.99 3d2sA1 PRO 239 HG2 0.01 0.05 -0.04 -0.04 2.03 2.01 3d2sA1 PRO 239 HG3 0.05 0.02 -0.08 -0.04 2.03 1.97 3d2sA1 PRO 239 HD2 0.07 0.06 0.11 -0.04 3.68 3.88 3d2sA1 PRO 239 HD3 -0.18 0.34 0.07 -0.04 3.65 3.83 3d2sA1 PRO 240 HA 0.02 0.10 0.50 -0.51 4.44 4.55 3d2sA1 PRO 240 HB2 -0.01 -0.05 -0.04 -0.04 2.28 2.13 3d2sA1 PRO 240 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 3d2sA1 PRO 240 HG2 -0.08 0.13 0.03 -0.04 2.03 2.07 3d2sA1 PRO 240 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 3d2sA1 PRO 240 HD2 -0.01 0.07 0.15 -0.04 3.68 3.84 3d2sA1 PRO 240 HD3 -0.13 0.22 0.21 -0.04 3.65 3.91 3d2sA1 ALA 241 H 0.04 0.13 0.16 -0.55 8.40 8.17 3d2sA1 ALA 241 HA -0.02 0.11 0.22 -0.75 4.34 3.91 3d2sA1 ALA 241 HB3 0.01 0.01 0.09 -0.04 1.41 1.49 3d2sA1 HIS 242 H 0.12 0.03 -0.20 -0.55 8.41 7.82 3d2sA1 HIS 242 HA -0.01 0.10 0.37 -0.75 4.63 4.33 3d2sA1 HIS 242 HB2 -0.03 0.02 0.09 -0.04 3.26 3.31 3d2sA1 HIS 242 HB3 -0.02 -0.08 0.09 -0.04 3.20 3.15 3d2sA1 HIS 242 HD2 -0.05 -0.08 -0.29 -0.04 6.97 6.51 3d2sA1 HIS 242 HE1 -0.06 -0.10 -0.04 -0.04 7.75 7.50 3d2sA1 LEU 243 H -0.37 0.31 -0.45 -0.55 8.37 7.31 3d2sA1 LEU 243 HA -0.13 0.16 0.71 -0.75 4.35 4.34 3d2sA1 LEU 243 HB2 -0.11 0.06 -0.09 -0.04 1.64 1.45 3d2sA1 LEU 243 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.52 3d2sA1 LEU 243 HG -0.62 -0.05 -0.12 -0.04 1.64 0.81 3d2sA1 LEU 243 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 3d2sA1 LEU 243 HD23 -0.11 0.08 -0.27 -0.04 0.89 0.56 3d2sA1 GLN 244 H -0.06 0.37 -0.26 -0.55 8.47 7.98 3d2sA1 GLN 244 HA -0.01 0.13 0.71 -0.75 4.36 4.44 3d2sA1 GLN 244 HB2 -0.03 0.11 0.05 -0.04 2.15 2.24 3d2sA1 GLN 244 HB3 -0.02 -0.13 0.11 -0.04 2.02 1.94 3d2sA1 GLN 244 HG2 -0.01 -0.03 -0.14 -0.04 2.40 2.19 3d2sA1 GLN 244 HG3 -0.03 0.16 -0.21 -0.04 2.39 2.26 3d2sA1 GLN 244 HE21 -0.03 -0.06 -0.09 -0.04 6.97 6.74 3d2sA1 GLN 244 HE22 0.04 0.46 -0.15 -0.04 7.69 8.00 3d2sA1 ALA 245 H -0.01 0.12 0.06 -0.55 8.40 8.02 3d2sA1 ALA 245 HA -0.01 0.04 0.17 -0.75 4.34 3.79 3d2sA1 ALA 245 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39