============================================================================= 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. TYR 4 0.840 -0.143 76.788 19.506 -99.200 -91.000 TRP 19 1.040 -22.242 103.877 19.462 -99.200 -91.000 TRP6 19 1.020 -20.637 105.357 20.346 -99.200 -91.000 PHE 24 1.000 -9.555 90.420 28.493 -99.200 -91.000 TYR 32 0.840 -11.141 72.703 40.146 -99.200 -91.000 HIS 35 0.900 -9.841 79.914 32.870 -99.200 -91.000 TRP 40 1.040 -7.537 94.142 27.234 -99.200 -91.000 TRP6 40 1.020 -9.653 94.763 28.112 -99.200 -91.000 PHE 42 1.000 -10.127 98.540 21.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7yB1 LEU 183 HA -0.00 -0.02 0.14 -0.75 4.35 3.71 2b7yB1 LEU 183 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.63 2b7yB1 LEU 183 HB3 -0.02 -0.02 0.12 -0.04 1.64 1.68 2b7yB1 LEU 183 HG -0.01 -0.01 -0.02 -0.04 1.64 1.55 2b7yB1 LEU 183 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 2b7yB1 LEU 183 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 2b7yB1 THR 184 H 0.00 0.10 0.10 -0.55 8.28 7.93 2b7yB1 THR 184 HA -0.10 0.12 0.92 -0.75 4.39 4.58 2b7yB1 THR 184 HB -0.04 0.01 0.10 -0.04 4.32 4.36 2b7yB1 THR 184 HG23 0.05 0.01 0.11 -0.04 1.22 1.34 2b7yB1 GLY 185 H -0.27 0.20 0.14 -0.55 8.43 7.96 2b7yB1 GLY 185 HA2 -0.01 0.15 0.86 -0.51 4.01 4.49 2b7yB1 GLY 185 HA3 -0.09 0.03 0.18 -0.51 4.01 3.63 2b7yB1 TYR 186 H 0.17 0.22 0.19 -0.55 8.29 8.32 2b7yB1 TYR 186 HA 0.00 0.21 1.04 -0.75 4.56 5.07 2b7yB1 TYR 186 HB2 0.01 -0.01 0.04 -0.04 3.06 3.06 2b7yB1 TYR 186 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 2b7yB1 TYR 186 HD2 0.00 0.00 -0.07 -0.04 7.15 7.04 2b7yB1 TYR 186 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 2b7yB1 THR 187 H 0.11 0.27 0.20 -0.55 8.28 8.32 2b7yB1 THR 187 HA 0.06 0.15 0.82 -0.75 4.39 4.66 2b7yB1 THR 187 HB 0.02 0.05 -0.45 -0.04 4.32 3.90 2b7yB1 THR 187 HG23 0.01 0.00 -0.06 -0.04 1.22 1.14 2b7yB1 LEU 188 H 0.04 0.20 0.09 -0.55 8.37 8.15 2b7yB1 LEU 188 HA 0.03 0.06 0.65 -0.75 4.35 4.33 2b7yB1 LEU 188 HB2 0.04 0.15 -0.15 -0.04 1.64 1.64 2b7yB1 LEU 188 HB3 0.04 -0.05 -0.09 -0.04 1.64 1.50 2b7yB1 LEU 188 HG 0.02 -0.01 -0.35 -0.04 1.64 1.27 2b7yB1 LEU 188 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 2b7yB1 LEU 188 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2b7yB1 SER 189 H 0.02 0.21 0.19 -0.55 8.46 8.33 2b7yB1 SER 189 HA 0.02 0.25 0.88 -0.75 4.49 4.88 2b7yB1 SER 189 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 2b7yB1 SER 189 HB3 0.02 -0.05 -0.22 -0.04 3.93 3.64 2b7yB1 GLU 190 H 0.01 0.27 0.19 -0.55 8.60 8.53 2b7yB1 GLU 190 HA 0.01 0.05 0.52 -0.75 4.29 4.12 2b7yB1 GLU 190 HB2 0.01 0.09 -0.70 -0.04 2.09 1.45 2b7yB1 GLU 190 HB3 0.01 0.01 -0.22 -0.04 1.99 1.75 2b7yB1 GLU 190 HG2 0.01 0.03 0.03 -0.04 2.34 2.36 2b7yB1 GLU 190 HG3 0.01 0.04 -0.03 -0.04 2.34 2.31 2b7yB1 VAL 191 H 0.01 0.17 0.13 -0.55 8.24 8.01 2b7yB1 VAL 191 HA 0.01 0.11 0.64 -0.75 4.13 4.14 2b7yB1 VAL 191 HB 0.00 0.02 0.14 -0.04 2.12 2.24 2b7yB1 VAL 191 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 2b7yB1 VAL 191 HG23 0.00 0.00 -0.01 -0.04 0.95 0.91 2b7yB1 VAL 192 H 0.01 0.21 0.13 -0.55 8.24 8.04 2b7yB1 VAL 192 HA 0.01 0.27 0.90 -0.75 4.13 4.55 2b7yB1 VAL 192 HB 0.01 -0.04 0.11 -0.04 2.12 2.15 2b7yB1 VAL 192 HG13 0.01 0.00 -0.17 -0.04 0.97 0.78 2b7yB1 VAL 192 HG23 0.01 0.04 -0.35 -0.04 0.95 0.62 2b7yB1 PRO 193 HA 0.00 0.04 0.51 -0.51 4.44 4.49 2b7yB1 PRO 193 HB2 0.00 -0.06 0.11 -0.04 2.28 2.30 2b7yB1 PRO 193 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2b7yB1 PRO 193 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2b7yB1 PRO 193 HG3 0.00 0.07 0.04 -0.04 2.03 2.11 2b7yB1 PRO 193 HD2 0.01 0.16 0.12 -0.04 3.68 3.93 2b7yB1 PRO 193 HD3 0.00 0.16 -0.07 -0.04 3.65 3.70 2b7yB1 LEU 194 H 0.00 0.36 0.34 -0.55 8.37 8.52 2b7yB1 LEU 194 HA 0.01 0.10 0.27 -0.75 4.35 3.97 2b7yB1 LEU 194 HB2 0.00 0.07 0.21 -0.04 1.64 1.88 2b7yB1 LEU 194 HB3 -0.00 0.03 0.02 -0.04 1.64 1.64 2b7yB1 LEU 194 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 2b7yB1 LEU 194 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2b7yB1 LEU 194 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2b7yB1 LYS 195 H -0.00 0.06 -0.14 -0.55 8.42 7.78 2b7yB1 LYS 195 HA -0.01 0.16 0.18 -0.75 4.32 3.91 2b7yB1 LYS 195 HB2 -0.01 -0.04 0.10 -0.04 1.87 1.88 2b7yB1 LYS 195 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.71 2b7yB1 LYS 195 HG2 -0.00 0.06 0.07 -0.04 1.46 1.54 2b7yB1 LYS 195 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 2b7yB1 LYS 195 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 2b7yB1 LYS 195 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2b7yB1 LYS 195 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2b7yB1 LYS 195 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2b7yB1 ASP 196 H 0.00 0.18 -0.63 -0.55 8.40 7.41 2b7yB1 ASP 196 HA 0.01 0.12 0.44 -0.75 4.63 4.45 2b7yB1 ASP 196 HB2 0.00 0.09 -0.01 -0.04 2.71 2.76 2b7yB1 ASP 196 HB3 0.01 0.00 0.10 -0.04 2.70 2.76 2b7yB1 VAL 197 H 0.01 0.36 -0.39 -0.55 8.24 7.67 2b7yB1 VAL 197 HA 0.01 0.20 1.05 -0.75 4.13 4.63 2b7yB1 VAL 197 HB 0.01 0.01 0.04 -0.04 2.12 2.14 2b7yB1 VAL 197 HG13 0.01 -0.03 -0.03 -0.04 0.97 0.88 2b7yB1 VAL 197 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 2b7yB1 VAL 198 H 0.01 0.37 0.01 -0.55 8.24 8.08 2b7yB1 VAL 198 HA 0.02 0.16 0.80 -0.75 4.13 4.35 2b7yB1 VAL 198 HB 0.01 0.07 0.02 -0.04 2.12 2.18 2b7yB1 VAL 198 HG13 0.01 0.03 -0.19 -0.04 0.97 0.78 2b7yB1 VAL 198 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.70 2b7yB1 PRO 199 HA 0.05 0.06 0.45 -0.51 4.44 4.48 2b7yB1 PRO 199 HB2 0.10 0.11 -0.11 -0.04 2.28 2.33 2b7yB1 PRO 199 HB3 0.08 -0.02 0.12 -0.04 2.02 2.16 2b7yB1 PRO 199 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 2b7yB1 PRO 199 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 2b7yB1 PRO 199 HD2 0.03 0.07 0.12 -0.04 3.68 3.87 2b7yB1 PRO 199 HD3 0.03 0.21 0.22 -0.04 3.65 4.07 2b7yB1 GLU 200 H 0.10 0.11 0.15 -0.55 8.60 8.41 2b7yB1 GLU 200 HA -0.04 0.07 0.39 -0.75 4.29 3.96 2b7yB1 GLU 200 HB2 0.32 -0.04 0.13 -0.04 2.09 2.46 2b7yB1 GLU 200 HB3 0.12 0.01 0.02 -0.04 1.99 2.10 2b7yB1 GLU 200 HG2 0.03 0.04 0.09 -0.04 2.34 2.45 2b7yB1 GLU 200 HG3 0.09 -0.00 0.11 -0.04 2.34 2.49 2b7yB1 TRP 201 H 0.30 0.07 -0.32 -0.55 7.97 7.47 2b7yB1 TRP 201 HA -0.00 0.18 0.97 -0.75 4.62 5.01 2b7yB1 TRP 201 HB2 -0.01 -0.04 0.04 -0.04 3.23 3.18 2b7yB1 TRP 201 HB3 -0.01 0.06 -0.06 -0.04 3.23 3.18 2b7yB1 TRP 201 HD1 -0.00 -0.12 -0.18 -0.04 7.22 6.87 2b7yB1 TRP 201 HE1 -0.00 -0.01 -0.06 -0.04 10.20 10.08 2b7yB1 TRP 201 HE3 -0.01 0.03 -0.00 -0.04 7.59 7.57 2b7yB1 TRP 201 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.37 2b7yB1 TRP 201 HZ3 -0.01 -0.01 -0.00 -0.04 7.13 7.07 2b7yB1 TRP 201 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.13 2b7yB1 VAL 202 H 0.09 0.15 0.10 -0.55 8.24 8.03 2b7yB1 VAL 202 HA 0.08 0.22 0.87 -0.75 4.13 4.55 2b7yB1 VAL 202 HB 0.02 -0.00 0.06 -0.04 2.12 2.15 2b7yB1 VAL 202 HG13 0.03 0.02 -0.30 -0.04 0.97 0.67 2b7yB1 VAL 202 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.64 2b7yB1 ARG 203 H 0.02 0.23 0.15 -0.55 8.46 8.30 2b7yB1 ARG 203 HA -0.02 0.11 0.62 -0.75 4.34 4.31 2b7yB1 ARG 203 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 2b7yB1 ARG 203 HB3 0.00 0.10 0.03 -0.04 1.80 1.90 2b7yB1 ARG 203 HG2 0.01 0.03 0.14 -0.04 1.67 1.81 2b7yB1 ARG 203 HG3 0.04 0.00 -0.27 -0.04 1.67 1.39 2b7yB1 ARG 203 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 2b7yB1 ARG 203 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 2b7yB1 ILE 204 H -0.09 0.11 0.08 -0.55 8.25 7.80 2b7yB1 ILE 204 HA -0.02 0.25 0.96 -0.75 4.18 4.62 2b7yB1 ILE 204 HB 0.05 -0.01 0.12 -0.04 1.89 2.01 2b7yB1 ILE 204 HG12 -0.19 -0.03 0.03 -0.04 1.49 1.26 2b7yB1 ILE 204 HG13 0.21 0.02 -0.16 -0.04 1.21 1.24 2b7yB1 ILE 204 HG23 -0.14 0.01 -0.13 -0.04 0.93 0.62 2b7yB1 ILE 204 HD13 -0.98 0.00 -0.06 -0.04 0.88 -0.19 2b7yB1 GLY 205 H -0.13 0.20 0.15 -0.55 8.43 8.11 2b7yB1 GLY 205 HA2 -0.49 0.02 0.45 -0.51 4.01 3.47 2b7yB1 GLY 205 HA3 -0.15 0.16 0.24 -0.51 4.01 3.76 2b7yB1 PHE 206 H -0.24 0.24 0.18 -0.55 8.34 7.97 2b7yB1 PHE 206 HA -0.15 0.19 0.94 -0.75 4.62 4.85 2b7yB1 PHE 206 HB2 -0.23 -0.01 0.01 -0.04 3.15 2.88 2b7yB1 PHE 206 HB3 -0.20 0.06 -0.03 -0.04 3.06 2.85 2b7yB1 PHE 206 HD2 -0.40 0.05 -0.04 -0.04 7.28 6.85 2b7yB1 PHE 206 HE2 -0.98 0.01 -0.07 -0.04 7.38 6.30 2b7yB1 PHE 206 HZ -2.15 0.00 -0.06 -0.04 7.32 5.07 2b7yB1 SER 207 H 0.04 0.25 0.17 -0.55 8.46 8.37 2b7yB1 SER 207 HA -0.00 0.14 0.33 -0.75 4.49 4.20 2b7yB1 SER 207 HB2 -0.02 0.04 0.11 -0.04 3.95 4.04 2b7yB1 SER 207 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.92 2b7yB1 ALA 208 H -0.06 0.40 0.22 -0.55 8.40 8.41 2b7yB1 ALA 208 HA -0.30 0.15 0.66 -0.75 4.34 4.09 2b7yB1 ALA 208 HB3 -0.35 0.02 -0.03 -0.04 1.41 1.00 2b7yB1 THR 209 H -0.31 0.28 0.15 -0.55 8.28 7.85 2b7yB1 THR 209 HA -0.01 0.11 0.77 -0.75 4.39 4.51 2b7yB1 THR 209 HB -0.07 -0.04 -0.10 -0.04 4.32 4.07 2b7yB1 THR 209 HG23 -0.00 0.01 -0.27 -0.04 1.22 0.91 2b7yB1 THR 210 H 0.04 0.26 0.22 -0.55 8.28 8.25 2b7yB1 THR 210 HA 0.09 0.18 0.79 -0.75 4.39 4.70 2b7yB1 THR 210 HB 0.17 0.13 0.19 -0.04 4.32 4.76 2b7yB1 THR 210 HG23 0.18 -0.01 -0.13 -0.04 1.22 1.22 2b7yB1 GLY 211 H 0.07 0.32 0.06 -0.55 8.43 8.34 2b7yB1 GLY 211 HA2 0.03 0.19 0.77 -0.51 4.01 4.49 2b7yB1 GLY 211 HA3 0.04 -0.09 0.42 -0.51 4.01 3.87 2b7yB1 ALA 212 H 0.04 0.08 0.16 -0.55 8.40 8.13 2b7yB1 ALA 212 HA 0.05 0.09 0.45 -0.75 4.34 4.17 2b7yB1 ALA 212 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 2b7yB1 GLU 213 H 0.05 0.00 0.06 -0.55 8.60 8.17 2b7yB1 GLU 213 HA 0.06 0.13 0.70 -0.75 4.29 4.43 2b7yB1 GLU 213 HB2 -0.00 -0.02 0.03 -0.04 2.09 2.06 2b7yB1 GLU 213 HB3 -0.07 0.07 0.11 -0.04 1.99 2.06 2b7yB1 GLU 213 HG2 0.02 -0.11 0.01 -0.04 2.34 2.21 2b7yB1 GLU 213 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2b7yB1 TYR 214 H -0.47 0.15 0.14 -0.55 8.29 7.57 2b7yB1 TYR 214 HA 0.02 0.15 0.80 -0.75 4.56 4.79 2b7yB1 TYR 214 HB2 0.00 -0.06 0.10 -0.04 3.06 3.07 2b7yB1 TYR 214 HB3 0.01 0.15 -0.21 -0.04 2.98 2.89 2b7yB1 TYR 214 HD2 -0.01 0.04 -0.14 -0.04 7.15 7.00 2b7yB1 TYR 214 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2b7yB1 ALA 215 H 0.13 0.28 0.13 -0.55 8.40 8.40 2b7yB1 ALA 215 HA -0.06 -0.01 0.11 -0.75 4.34 3.62 2b7yB1 ALA 215 HB3 -0.20 0.07 0.21 -0.04 1.41 1.46 2b7yB1 THR 216 H -0.11 0.11 0.10 -0.55 8.28 7.84 2b7yB1 THR 216 HA -0.06 0.07 0.46 -0.75 4.39 4.11 2b7yB1 THR 216 HB -0.07 -0.01 0.14 -0.04 4.32 4.34 2b7yB1 THR 216 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 2b7yB1 HIS 217 H 0.04 0.19 0.14 -0.55 8.41 8.24 2b7yB1 HIS 217 HA -0.05 0.21 0.95 -0.75 4.63 5.00 2b7yB1 HIS 217 HB2 -0.04 -0.05 0.11 -0.04 3.26 3.24 2b7yB1 HIS 217 HB3 -0.07 0.03 -0.03 -0.04 3.20 3.10 2b7yB1 HIS 217 HD2 0.00 -0.03 -0.08 -0.04 6.97 6.82 2b7yB1 HIS 217 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 2b7yB1 GLU 218 H -0.03 0.26 0.08 -0.55 8.60 8.37 2b7yB1 GLU 218 HA -0.04 0.17 0.85 -0.75 4.29 4.51 2b7yB1 GLU 218 HB2 -0.04 -0.02 -0.03 -0.04 2.09 1.97 2b7yB1 GLU 218 HB3 -0.04 0.08 -0.09 -0.04 1.99 1.90 2b7yB1 GLU 218 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 2b7yB1 GLU 218 HG3 -0.02 -0.08 -0.40 -0.04 2.34 1.80 2b7yB1 VAL 219 H -0.11 0.26 0.16 -0.55 8.24 8.00 2b7yB1 VAL 219 HA -0.25 0.14 0.80 -0.75 4.13 4.07 2b7yB1 VAL 219 HB -0.24 0.01 0.07 -0.04 2.12 1.92 2b7yB1 VAL 219 HG13 -0.51 -0.00 -0.16 -0.04 0.97 0.25 2b7yB1 VAL 219 HG23 -0.77 0.01 -0.14 -0.04 0.95 0.00 2b7yB1 LEU 220 H -0.09 0.12 0.14 -0.55 8.37 8.00 2b7yB1 LEU 220 HA -0.01 0.26 0.93 -0.75 4.35 4.77 2b7yB1 LEU 220 HB2 -0.00 -0.00 0.04 -0.04 1.64 1.64 2b7yB1 LEU 220 HB3 0.01 0.01 -0.00 -0.04 1.64 1.62 2b7yB1 LEU 220 HG -0.04 0.01 -0.07 -0.04 1.64 1.50 2b7yB1 LEU 220 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2b7yB1 LEU 220 HD23 -0.03 -0.01 -0.33 -0.04 0.89 0.48 2b7yB1 SER 221 H 0.03 0.22 0.19 -0.55 8.46 8.35 2b7yB1 SER 221 HA 0.15 0.13 0.41 -0.75 4.49 4.43 2b7yB1 SER 221 HB2 0.11 -0.02 0.06 -0.04 3.95 4.06 2b7yB1 SER 221 HB3 0.07 0.12 -0.02 -0.04 3.93 4.06 2b7yB1 TRP 222 H 0.27 0.26 0.05 -0.55 7.97 8.01 2b7yB1 TRP 222 HA 0.14 0.14 0.87 -0.75 4.62 5.01 2b7yB1 TRP 222 HB2 0.22 -0.02 -0.40 -0.04 3.23 2.99 2b7yB1 TRP 222 HB3 0.15 0.00 0.01 -0.04 3.23 3.35 2b7yB1 TRP 222 HD1 0.26 0.01 0.10 -0.04 7.22 7.55 2b7yB1 TRP 222 HE1 0.12 0.01 -0.05 -0.04 10.20 10.25 2b7yB1 TRP 222 HE3 0.16 -0.00 -0.09 -0.04 7.59 7.61 2b7yB1 TRP 222 HZ2 -0.39 -0.05 -0.13 -0.04 7.44 6.82 2b7yB1 TRP 222 HZ3 -0.05 0.02 -0.07 -0.04 7.13 6.99 2b7yB1 TRP 222 HH2 -0.30 0.07 -0.27 -0.04 7.19 6.64 2b7yB1 THR 223 H 0.27 0.21 0.18 -0.55 8.28 8.39 2b7yB1 THR 223 HA -0.07 0.23 0.95 -0.75 4.39 4.75 2b7yB1 THR 223 HB -0.02 0.02 0.04 -0.04 4.32 4.32 2b7yB1 THR 223 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 2b7yB1 PHE 224 H -0.07 0.28 0.15 -0.55 8.34 8.15 2b7yB1 PHE 224 HA -0.10 0.14 0.63 -0.75 4.62 4.53 2b7yB1 PHE 224 HB2 -0.42 0.09 -0.13 -0.04 3.15 2.65 2b7yB1 PHE 224 HB3 -0.45 -0.02 -0.06 -0.04 3.06 2.49 2b7yB1 PHE 224 HD2 -0.10 0.01 -0.16 -0.04 7.28 6.99 2b7yB1 PHE 224 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.18 2b7yB1 PHE 224 HZ -0.06 0.01 -0.12 -0.04 7.32 7.10 2b7yB1 LEU 225 H -0.90 0.30 0.12 -0.55 8.37 7.34 2b7yB1 LEU 225 HA -0.26 0.16 0.80 -0.75 4.35 4.29 2b7yB1 LEU 225 HB2 -0.15 0.07 -0.06 -0.04 1.64 1.46 2b7yB1 LEU 225 HB3 -0.22 -0.04 -0.00 -0.04 1.64 1.33 2b7yB1 LEU 225 HG -0.17 -0.01 -0.47 -0.04 1.64 0.95 2b7yB1 LEU 225 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 2b7yB1 LEU 225 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.68 2b7yB1 SER 226 H -0.15 0.27 0.14 -0.55 8.46 8.18 2b7yB1 SER 226 HA -0.22 0.20 0.95 -0.75 4.49 4.67 2b7yB1 SER 226 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.94 2b7yB1 SER 226 HB3 -0.02 -0.00 -0.14 -0.04 3.93 3.72 2b7yB1 GLU 227 H -0.08 0.26 0.14 -0.55 8.60 8.37 2b7yB1 GLU 227 HA -0.05 0.15 0.83 -0.75 4.29 4.47 2b7yB1 GLU 227 HB2 -0.06 0.00 0.12 -0.04 2.09 2.12 2b7yB1 GLU 227 HB3 -0.04 -0.01 -0.04 -0.04 1.99 1.86 2b7yB1 GLU 227 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.25 2b7yB1 GLU 227 HG3 -0.06 0.02 -0.24 -0.04 2.34 2.02 2b7yB1 LEU 228 H -0.05 0.22 -0.00 -0.55 8.37 8.00 2b7yB1 LEU 228 HA -0.05 0.24 0.97 -0.75 4.35 4.75 2b7yB1 LEU 228 HB2 -0.08 0.02 -0.04 -0.04 1.64 1.49 2b7yB1 LEU 228 HB3 -0.07 -0.01 0.18 -0.04 1.64 1.69 2b7yB1 LEU 228 HG -0.06 -0.03 -0.07 -0.04 1.64 1.44 2b7yB1 LEU 228 HD13 -0.07 0.01 0.02 -0.04 0.93 0.85 2b7yB1 LEU 228 HD23 -0.14 0.00 0.02 -0.04 0.89 0.73 2b7yB1 THR 229 H -0.03 0.22 -0.17 -0.55 8.28 7.75 2b7yB1 THR 229 HA -0.02 0.29 0.79 -0.75 4.39 4.69 2b7yB1 THR 229 HB -0.02 0.01 0.04 -0.04 4.32 4.31 2b7yB1 THR 229 HG23 -0.01 0.01 0.03 -0.04 1.22 1.20