============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 4 0.840 5.622 6.029 46.066 -99.200 -91.000 TRP 19 1.040 6.346 27.255 18.391 -99.200 -91.000 TRP6 19 1.020 4.335 26.116 17.839 -99.200 -91.000 PHE 24 1.000 6.469 8.942 27.554 -99.200 -91.000 TYR 32 0.840 21.210 -5.706 32.327 -99.200 -91.000 HIS 35 0.900 14.169 1.625 31.969 -99.200 -91.000 TRP 40 1.040 2.323 10.521 26.475 -99.200 -91.000 TRP6 40 1.020 3.835 11.040 24.721 -99.200 -91.000 PHE 42 1.000 1.006 17.686 26.201 -99.200 -91.000 HIS 43 0.900 -6.134 19.982 26.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqpB1 VAL 188 HA -0.00 -0.07 0.21 -0.75 4.13 3.52 1bqpB1 VAL 188 HB -0.01 -0.02 0.10 -0.04 2.12 2.14 1bqpB1 VAL 188 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1bqpB1 VAL 188 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 1bqpB1 THR 189 H -0.00 0.09 0.11 -0.55 8.28 7.93 1bqpB1 THR 189 HA -0.10 0.12 0.77 -0.75 4.39 4.42 1bqpB1 THR 189 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1bqpB1 THR 189 HG23 -0.19 -0.00 -0.04 -0.04 1.22 0.95 1bqpB1 SER 190 H -0.26 0.24 0.18 -0.55 8.46 8.07 1bqpB1 SER 190 HA -0.03 0.15 0.85 -0.75 4.49 4.71 1bqpB1 SER 190 HB2 -0.03 0.06 -0.16 -0.04 3.95 3.78 1bqpB1 SER 190 HB3 -0.08 0.01 -0.03 -0.04 3.93 3.78 1bqpB1 TYR 191 H 0.14 0.29 0.18 -0.55 8.29 8.35 1bqpB1 TYR 191 HA 0.01 0.16 0.88 -0.75 4.56 4.85 1bqpB1 TYR 191 HB2 0.01 -0.01 0.02 -0.04 3.06 3.04 1bqpB1 TYR 191 HB3 0.01 0.04 0.00 -0.04 2.98 2.98 1bqpB1 TYR 191 HD2 0.01 0.01 -0.07 -0.04 7.15 7.05 1bqpB1 TYR 191 HE2 0.00 0.01 -0.09 -0.04 6.85 6.73 1bqpB1 THR 192 H 0.09 0.28 0.20 -0.55 8.28 8.30 1bqpB1 THR 192 HA 0.07 0.18 0.87 -0.75 4.39 4.75 1bqpB1 THR 192 HB 0.04 0.05 -0.11 -0.04 4.32 4.25 1bqpB1 THR 192 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1bqpB1 LEU 193 H 0.04 0.37 0.23 -0.55 8.37 8.47 1bqpB1 LEU 193 HA 0.03 0.12 0.64 -0.75 4.35 4.39 1bqpB1 LEU 193 HB2 0.04 0.07 -0.06 -0.04 1.64 1.65 1bqpB1 LEU 193 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.59 1bqpB1 LEU 193 HG 0.02 -0.01 -0.26 -0.04 1.64 1.35 1bqpB1 LEU 193 HD13 0.02 -0.03 0.09 -0.04 0.93 0.96 1bqpB1 LEU 193 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 1bqpB1 SER 194 H 0.02 0.34 0.22 -0.55 8.46 8.49 1bqpB1 SER 194 HA 0.02 0.13 0.59 -0.75 4.49 4.48 1bqpB1 SER 194 HB2 0.02 0.05 0.14 -0.04 3.95 4.12 1bqpB1 SER 194 HB3 0.02 -0.06 -0.32 -0.04 3.93 3.53 1bqpB1 ASP 195 H 0.02 0.39 0.23 -0.55 8.40 8.48 1bqpB1 ASP 195 HA 0.01 0.06 0.35 -0.75 4.63 4.30 1bqpB1 ASP 195 HB2 0.01 0.07 -0.25 -0.04 2.71 2.51 1bqpB1 ASP 195 HB3 0.01 0.02 -0.14 -0.04 2.70 2.55 1bqpB1 VAL 196 H 0.01 0.16 0.14 -0.55 8.24 8.00 1bqpB1 VAL 196 HA 0.01 0.12 0.75 -0.75 4.13 4.25 1bqpB1 VAL 196 HB 0.01 0.01 0.14 -0.04 2.12 2.23 1bqpB1 VAL 196 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 1bqpB1 VAL 196 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 1bqpB1 VAL 197 H 0.01 0.24 0.13 -0.55 8.24 8.08 1bqpB1 VAL 197 HA 0.01 0.18 0.75 -0.75 4.13 4.32 1bqpB1 VAL 197 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1bqpB1 VAL 197 HG13 0.01 -0.00 -0.15 -0.04 0.97 0.79 1bqpB1 VAL 197 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 1bqpB1 SER 198 H 0.00 0.24 -0.02 -0.55 8.46 8.14 1bqpB1 SER 198 HA 0.00 0.12 0.66 -0.75 4.49 4.52 1bqpB1 SER 198 HB2 0.00 0.05 0.08 -0.04 3.95 4.03 1bqpB1 SER 198 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 1bqpB1 LEU 199 H 0.00 0.52 0.03 -0.55 8.37 8.38 1bqpB1 LEU 199 HA 0.00 0.04 0.30 -0.75 4.35 3.94 1bqpB1 LEU 199 HB2 0.00 0.03 0.19 -0.04 1.64 1.81 1bqpB1 LEU 199 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 1bqpB1 LEU 199 HG 0.01 0.03 0.01 -0.04 1.64 1.64 1bqpB1 LEU 199 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1bqpB1 LEU 199 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1bqpB1 LYS 200 H -0.01 0.05 -0.23 -0.55 8.42 7.68 1bqpB1 LYS 200 HA -0.01 0.14 0.29 -0.75 4.32 3.98 1bqpB1 LYS 200 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1bqpB1 LYS 200 HB3 -0.01 -0.04 0.00 -0.04 1.79 1.71 1bqpB1 LYS 200 HG2 -0.01 0.06 -0.12 -0.04 1.46 1.36 1bqpB1 LYS 200 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1bqpB1 LYS 200 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1bqpB1 LYS 200 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1bqpB1 LYS 200 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1bqpB1 LYS 200 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1bqpB1 ASP 201 H -0.00 0.40 -0.31 -0.55 8.40 7.95 1bqpB1 ASP 201 HA 0.00 0.18 0.76 -0.75 4.63 4.82 1bqpB1 ASP 201 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 1bqpB1 ASP 201 HB3 0.00 -0.01 0.11 -0.04 2.70 2.77 1bqpB1 VAL 202 H 0.00 0.37 -0.10 -0.55 8.24 7.96 1bqpB1 VAL 202 HA 0.01 0.18 0.94 -0.75 4.13 4.50 1bqpB1 VAL 202 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1bqpB1 VAL 202 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1bqpB1 VAL 202 HG23 0.01 -0.02 -0.13 -0.04 0.95 0.77 1bqpB1 VAL 203 H 0.00 0.46 0.18 -0.55 8.24 8.33 1bqpB1 VAL 203 HA 0.01 0.19 0.94 -0.75 4.13 4.52 1bqpB1 VAL 203 HB 0.01 0.05 0.05 -0.04 2.12 2.19 1bqpB1 VAL 203 HG13 0.01 -0.04 -0.07 -0.04 0.97 0.83 1bqpB1 VAL 203 HG23 -0.00 0.06 -0.12 -0.04 0.95 0.85 1bqpB1 PRO 204 HA 0.03 0.09 0.48 -0.51 4.44 4.53 1bqpB1 PRO 204 HB2 0.09 0.21 0.07 -0.04 2.28 2.62 1bqpB1 PRO 204 HB3 0.07 -0.04 0.15 -0.04 2.02 2.15 1bqpB1 PRO 204 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1bqpB1 PRO 204 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1bqpB1 PRO 204 HD2 0.03 0.10 0.15 -0.04 3.68 3.93 1bqpB1 PRO 204 HD3 0.02 0.13 0.23 -0.04 3.65 4.00 1bqpB1 GLU 205 H 0.06 0.09 0.15 -0.55 8.60 8.35 1bqpB1 GLU 205 HA -0.08 0.08 0.38 -0.75 4.29 3.91 1bqpB1 GLU 205 HB2 0.14 -0.04 0.09 -0.04 2.09 2.24 1bqpB1 GLU 205 HB3 -0.14 -0.01 0.01 -0.04 1.99 1.82 1bqpB1 GLU 205 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 1bqpB1 GLU 205 HG3 0.02 0.00 0.11 -0.04 2.34 2.43 1bqpB1 TRP 206 H 0.25 0.05 -0.13 -0.55 7.97 7.59 1bqpB1 TRP 206 HA -0.01 0.18 0.88 -0.75 4.62 4.92 1bqpB1 TRP 206 HB2 -0.01 -0.05 0.04 -0.04 3.23 3.17 1bqpB1 TRP 206 HB3 -0.01 0.05 -0.02 -0.04 3.23 3.21 1bqpB1 TRP 206 HD1 -0.00 -0.07 -0.09 -0.04 7.22 7.02 1bqpB1 TRP 206 HE1 -0.00 -0.01 -0.05 -0.04 10.20 10.10 1bqpB1 TRP 206 HE3 -0.02 0.04 0.04 -0.04 7.59 7.62 1bqpB1 TRP 206 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1bqpB1 TRP 206 HZ3 -0.02 -0.00 0.01 -0.04 7.13 7.08 1bqpB1 TRP 206 HH2 -0.01 -0.01 -0.00 -0.04 7.19 7.13 1bqpB1 VAL 207 H 0.17 0.24 0.14 -0.55 8.24 8.24 1bqpB1 VAL 207 HA 0.08 0.18 0.80 -0.75 4.13 4.44 1bqpB1 VAL 207 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1bqpB1 VAL 207 HG13 0.02 0.01 -0.35 -0.04 0.97 0.62 1bqpB1 VAL 207 HG23 -0.01 -0.03 -0.26 -0.04 0.95 0.62 1bqpB1 ARG 208 H 0.02 0.30 0.19 -0.55 8.46 8.42 1bqpB1 ARG 208 HA -0.00 0.14 0.76 -0.75 4.34 4.48 1bqpB1 ARG 208 HB2 0.01 -0.03 0.04 -0.04 1.90 1.89 1bqpB1 ARG 208 HB3 0.00 0.06 -0.05 -0.04 1.80 1.78 1bqpB1 ARG 208 HG2 0.01 0.03 0.10 -0.04 1.67 1.77 1bqpB1 ARG 208 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.51 1bqpB1 ARG 208 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1bqpB1 ARG 208 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 1bqpB1 ILE 209 H -0.06 0.19 0.14 -0.55 8.25 7.98 1bqpB1 ILE 209 HA -0.05 0.22 0.97 -0.75 4.18 4.57 1bqpB1 ILE 209 HB -0.06 0.03 0.05 -0.04 1.89 1.87 1bqpB1 ILE 209 HG12 -0.31 -0.04 0.03 -0.04 1.49 1.13 1bqpB1 ILE 209 HG13 0.01 0.02 -0.11 -0.04 1.21 1.10 1bqpB1 ILE 209 HG23 -0.17 0.00 -0.19 -0.04 0.93 0.53 1bqpB1 ILE 209 HD13 -0.92 0.00 -0.08 -0.04 0.88 -0.16 1bqpB1 GLY 210 H -0.16 0.30 0.19 -0.55 8.43 8.21 1bqpB1 GLY 210 HA2 -0.45 0.06 0.36 -0.51 4.01 3.47 1bqpB1 GLY 210 HA3 -0.15 0.09 0.39 -0.51 4.01 3.82 1bqpB1 PHE 211 H -0.19 0.23 0.18 -0.55 8.34 8.00 1bqpB1 PHE 211 HA -0.17 0.18 0.91 -0.75 4.62 4.78 1bqpB1 PHE 211 HB2 -0.22 -0.01 -0.04 -0.04 3.15 2.84 1bqpB1 PHE 211 HB3 -0.20 0.06 -0.03 -0.04 3.06 2.85 1bqpB1 PHE 211 HD2 -0.39 0.03 -0.02 -0.04 7.28 6.85 1bqpB1 PHE 211 HE2 -0.97 0.01 -0.06 -0.04 7.38 6.32 1bqpB1 PHE 211 HZ -1.96 -0.00 -0.03 -0.04 7.32 5.29 1bqpB1 SER 212 H 0.05 0.31 0.21 -0.55 8.46 8.48 1bqpB1 SER 212 HA -0.01 0.16 0.76 -0.75 4.49 4.65 1bqpB1 SER 212 HB2 -0.02 0.02 -0.21 -0.04 3.95 3.70 1bqpB1 SER 212 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.84 1bqpB1 ALA 213 H -0.07 0.39 0.18 -0.55 8.40 8.35 1bqpB1 ALA 213 HA -0.26 0.08 0.47 -0.75 4.34 3.87 1bqpB1 ALA 213 HB3 -0.41 0.03 0.00 -0.04 1.41 0.99 1bqpB1 THR 214 H -0.26 0.23 0.17 -0.55 8.28 7.88 1bqpB1 THR 214 HA -0.04 0.18 0.82 -0.75 4.39 4.60 1bqpB1 THR 214 HB -0.01 0.12 0.11 -0.04 4.32 4.50 1bqpB1 THR 214 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.97 1bqpB1 THR 215 H 0.03 0.30 0.27 -0.55 8.28 8.33 1bqpB1 THR 215 HA 0.11 0.13 0.78 -0.75 4.39 4.67 1bqpB1 THR 215 HB 0.20 0.13 0.24 -0.04 4.32 4.85 1bqpB1 THR 215 HG23 0.20 -0.02 -0.07 -0.04 1.22 1.29 1bqpB1 GLY 216 H 0.10 0.62 0.15 -0.55 8.43 8.75 1bqpB1 GLY 216 HA2 0.04 0.17 0.72 -0.51 4.01 4.43 1bqpB1 GLY 216 HA3 0.04 -0.07 0.42 -0.51 4.01 3.89 1bqpB1 ALA 217 H 0.04 0.12 0.18 -0.55 8.40 8.19 1bqpB1 ALA 217 HA 0.07 0.11 0.49 -0.75 4.34 4.25 1bqpB1 ALA 217 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1bqpB1 GLU 218 H 0.06 -0.04 -0.08 -0.55 8.60 7.99 1bqpB1 GLU 218 HA -0.06 0.22 0.78 -0.75 4.29 4.48 1bqpB1 GLU 218 HB2 -0.02 -0.05 0.03 -0.04 2.09 2.01 1bqpB1 GLU 218 HB3 -0.11 0.04 0.09 -0.04 1.99 1.96 1bqpB1 GLU 218 HG2 -0.07 0.09 0.00 -0.04 2.34 2.32 1bqpB1 GLU 218 HG3 -0.01 -0.08 -0.23 -0.04 2.34 1.97 1bqpB1 TYR 219 H -0.49 0.25 0.16 -0.55 8.29 7.66 1bqpB1 TYR 219 HA 0.04 0.10 0.70 -0.75 4.56 4.64 1bqpB1 TYR 219 HB2 0.02 -0.01 0.01 -0.04 3.06 3.03 1bqpB1 TYR 219 HB3 0.02 0.13 -0.31 -0.04 2.98 2.78 1bqpB1 TYR 219 HD2 -0.01 0.04 -0.43 -0.04 7.15 6.71 1bqpB1 TYR 219 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 1bqpB1 ALA 220 H 0.19 0.39 0.21 -0.55 8.40 8.63 1bqpB1 ALA 220 HA 0.03 0.06 0.56 -0.75 4.34 4.24 1bqpB1 ALA 220 HB3 -0.20 0.05 -0.10 -0.04 1.41 1.11 1bqpB1 ALA 221 H -0.10 0.14 0.15 -0.55 8.40 8.04 1bqpB1 ALA 221 HA -0.02 0.12 0.71 -0.75 4.34 4.39 1bqpB1 ALA 221 HB3 -0.04 0.01 0.05 -0.04 1.41 1.40 1bqpB1 HIS 222 H 0.08 0.25 0.12 -0.55 8.41 8.32 1bqpB1 HIS 222 HA -0.04 0.16 0.82 -0.75 4.63 4.81 1bqpB1 HIS 222 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.23 1bqpB1 HIS 222 HB3 -0.06 0.03 0.01 -0.04 3.20 3.14 1bqpB1 HIS 222 HD2 0.00 0.03 -0.13 -0.04 6.97 6.83 1bqpB1 HIS 222 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 1bqpB1 GLU 223 H -0.02 0.26 0.11 -0.55 8.60 8.40 1bqpB1 GLU 223 HA -0.05 0.17 0.80 -0.75 4.29 4.46 1bqpB1 GLU 223 HB2 -0.04 -0.01 -0.08 -0.04 2.09 1.92 1bqpB1 GLU 223 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.96 1bqpB1 GLU 223 HG2 -0.01 0.08 -0.17 -0.04 2.34 2.20 1bqpB1 GLU 223 HG3 -0.02 -0.17 -0.69 -0.04 2.34 1.42 1bqpB1 VAL 224 H -0.11 0.27 0.14 -0.55 8.24 8.00 1bqpB1 VAL 224 HA -0.20 0.13 0.82 -0.75 4.13 4.13 1bqpB1 VAL 224 HB -0.27 0.00 0.06 -0.04 2.12 1.87 1bqpB1 VAL 224 HG13 -0.40 -0.01 -0.07 -0.04 0.97 0.45 1bqpB1 VAL 224 HG23 -0.83 0.00 -0.16 -0.04 0.95 -0.07 1bqpB1 LEU 225 H -0.06 0.14 0.16 -0.55 8.37 8.06 1bqpB1 LEU 225 HA -0.00 0.22 0.94 -0.75 4.35 4.75 1bqpB1 LEU 225 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 1bqpB1 LEU 225 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 1bqpB1 LEU 225 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 1bqpB1 LEU 225 HD13 -0.03 0.00 -0.39 -0.04 0.93 0.47 1bqpB1 LEU 225 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1bqpB1 SER 226 H 0.03 0.23 0.18 -0.55 8.46 8.35 1bqpB1 SER 226 HA 0.13 0.14 0.45 -0.75 4.49 4.45 1bqpB1 SER 226 HB2 0.11 -0.00 0.09 -0.04 3.95 4.11 1bqpB1 SER 226 HB3 0.07 0.11 -0.17 -0.04 3.93 3.90 1bqpB1 TRP 227 H 0.27 0.29 0.12 -0.55 7.97 8.10 1bqpB1 TRP 227 HA 0.15 0.09 0.67 -0.75 4.62 4.77 1bqpB1 TRP 227 HB2 0.22 0.05 -0.32 -0.04 3.23 3.13 1bqpB1 TRP 227 HB3 0.16 -0.01 -0.05 -0.04 3.23 3.29 1bqpB1 TRP 227 HD1 0.24 -0.05 0.13 -0.04 7.22 7.50 1bqpB1 TRP 227 HE1 0.10 0.01 -0.06 -0.04 10.20 10.22 1bqpB1 TRP 227 HE3 0.21 -0.01 -0.09 -0.04 7.59 7.66 1bqpB1 TRP 227 HZ2 -0.38 -0.03 -0.18 -0.04 7.44 6.82 1bqpB1 TRP 227 HZ3 0.00 0.01 -0.04 -0.04 7.13 7.06 1bqpB1 TRP 227 HH2 -0.28 0.15 -0.17 -0.04 7.19 6.86 1bqpB1 SER 228 H 0.44 0.29 0.20 -0.55 8.46 8.84 1bqpB1 SER 228 HA -0.08 0.18 0.80 -0.75 4.49 4.64 1bqpB1 SER 228 HB2 0.03 0.03 0.09 -0.04 3.95 4.07 1bqpB1 SER 228 HB3 0.08 0.00 -0.14 -0.04 3.93 3.83 1bqpB1 PHE 229 H -0.03 0.32 0.19 -0.55 8.34 8.28 1bqpB1 PHE 229 HA -0.00 0.13 0.69 -0.75 4.62 4.68 1bqpB1 PHE 229 HB2 -0.34 0.06 -0.20 -0.04 3.15 2.63 1bqpB1 PHE 229 HB3 -0.35 -0.01 -0.04 -0.04 3.06 2.61 1bqpB1 PHE 229 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.11 1bqpB1 PHE 229 HE2 -0.03 -0.01 -0.09 -0.04 7.38 7.22 1bqpB1 PHE 229 HZ -0.03 -0.00 -0.10 -0.04 7.32 7.14 1bqpB1 HIS 230 H -0.94 0.29 0.12 -0.55 8.41 7.34 1bqpB1 HIS 230 HA -0.24 0.12 0.60 -0.75 4.63 4.36 1bqpB1 HIS 230 HB2 -0.15 0.06 -0.09 -0.04 3.26 3.05 1bqpB1 HIS 230 HB3 -0.22 -0.03 0.03 -0.04 3.20 2.93 1bqpB1 HIS 230 HD2 -0.06 0.01 0.04 -0.04 6.97 6.91 1bqpB1 HIS 230 HE1 -0.07 -0.04 -0.19 -0.04 7.75 7.41 1bqpB1 SER 231 H -0.56 0.28 0.17 -0.55 8.46 7.80 1bqpB1 SER 231 HA -0.23 0.18 0.80 -0.75 4.49 4.49 1bqpB1 SER 231 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 1bqpB1 SER 231 HB3 -0.06 0.02 -0.09 -0.04 3.93 3.75 1bqpB1 GLU 232 H -0.08 0.28 0.11 -0.55 8.60 8.37 1bqpB1 GLU 232 HA -0.10 0.14 0.68 -0.75 4.29 4.25 1bqpB1 GLU 232 HB2 0.05 0.07 -0.07 -0.04 2.09 2.09 1bqpB1 GLU 232 HB3 0.03 -0.03 0.04 -0.04 1.99 1.98 1bqpB1 GLU 232 HG2 -0.01 -0.05 -0.46 -0.04 2.34 1.78 1bqpB1 GLU 232 HG3 -0.01 0.05 -0.06 -0.04 2.34 2.28 1bqpB1 LEU 233 H -0.07 0.29 0.10 -0.55 8.37 8.14 1bqpB1 LEU 233 HA -0.06 0.12 0.86 -0.75 4.35 4.52 1bqpB1 LEU 233 HB2 -0.11 0.02 -0.03 -0.04 1.64 1.47 1bqpB1 LEU 233 HB3 -0.11 0.03 0.14 -0.04 1.64 1.65 1bqpB1 LEU 233 HG -0.09 -0.03 -0.13 -0.04 1.64 1.35 1bqpB1 LEU 233 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 1bqpB1 LEU 233 HD23 -0.21 0.02 -0.01 -0.04 0.89 0.65 1bqpB1 SER 234 H -0.03 0.17 0.02 -0.55 8.46 8.07 1bqpB1 SER 234 HA -0.02 0.17 0.43 -0.75 4.49 4.32 1bqpB1 SER 234 HB2 -0.02 0.01 0.08 -0.04 3.95 3.99 1bqpB1 SER 234 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97