============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 21 1.040 14.220 -9.474 7.981 -99.200 -91.000 TRP6 21 1.020 12.049 -8.484 8.195 -99.200 -91.000 TYR 23 0.840 11.832 -12.775 -2.215 -99.200 -91.000 TRP 32 1.040 3.282 -12.719 9.780 -99.200 -91.000 TRP6 32 1.020 2.412 -10.522 9.352 -99.200 -91.000 PHE 33 1.000 6.009 -12.130 5.388 -99.200 -91.000 PHE 37 1.000 -4.556 -7.728 -2.741 -99.200 -91.000 PHE 44 1.000 7.888 -1.846 -2.650 -99.200 -91.000 TYR 51 0.840 5.159 4.278 5.164 -99.200 -91.000 TYR 53 0.840 11.326 1.298 3.672 -99.200 -91.000 HIS 60 0.900 17.160 -1.008 -6.190 -99.200 -91.000 PHE 105 1.000 20.361 -10.032 8.197 -99.200 -91.000 PHE 108 1.000 24.252 -10.672 -5.194 -99.200 -91.000 PHE 119 1.000 30.663 -11.304 6.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7xA12 ASP 187 HA -0.01 -0.13 0.24 -0.75 4.63 3.97 2k7xA12 ASP 187 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 2k7xA12 ASP 187 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.70 2k7xA12 ARG 188 H -0.02 0.02 0.11 -0.55 8.46 8.02 2k7xA12 ARG 188 HA -0.03 0.06 0.45 -0.75 4.34 4.07 2k7xA12 ARG 188 HB2 -0.02 -0.01 0.13 -0.04 1.90 1.95 2k7xA12 ARG 188 HB3 -0.02 0.01 0.12 -0.04 1.80 1.87 2k7xA12 ARG 188 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 2k7xA12 ARG 188 HG3 -0.04 -0.06 -0.03 -0.04 1.67 1.50 2k7xA12 ARG 188 HD2 -0.05 0.02 0.09 -0.04 3.22 3.24 2k7xA12 ARG 188 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 2k7xA12 GLN 189 H -0.06 0.13 0.11 -0.55 8.47 8.11 2k7xA12 GLN 189 HA -0.04 0.17 0.75 -0.75 4.36 4.48 2k7xA12 GLN 189 HB2 -0.09 -0.00 0.18 -0.04 2.15 2.20 2k7xA12 GLN 189 HB3 -0.07 -0.00 0.20 -0.04 2.02 2.11 2k7xA12 GLN 189 HG2 -0.04 0.03 -0.12 -0.04 2.40 2.24 2k7xA12 GLN 189 HG3 -0.04 0.12 -0.08 -0.04 2.39 2.35 2k7xA12 GLN 189 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.90 2k7xA12 GLN 189 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 2k7xA12 THR 190 H -0.04 0.32 -0.18 -0.55 8.28 7.83 2k7xA12 THR 190 HA -0.04 0.15 0.51 -0.75 4.39 4.25 2k7xA12 THR 190 HB -0.04 -0.07 -0.06 -0.04 4.32 4.11 2k7xA12 THR 190 HG23 -0.04 0.01 -0.03 -0.04 1.22 1.12 2k7xA12 ALA 191 H -0.02 0.34 0.17 -0.55 8.40 8.34 2k7xA12 ALA 191 HA -0.02 0.06 0.55 -0.75 4.34 4.18 2k7xA12 ALA 191 HB3 -0.02 0.03 -0.02 -0.04 1.41 1.36 2k7xA12 GLN 192 H -0.01 0.09 0.14 -0.55 8.47 8.15 2k7xA12 GLN 192 HA -0.01 0.08 0.61 -0.75 4.36 4.29 2k7xA12 GLN 192 HB2 -0.01 -0.00 0.06 -0.04 2.15 2.16 2k7xA12 GLN 192 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2k7xA12 GLN 192 HG2 -0.00 0.02 0.04 -0.04 2.40 2.41 2k7xA12 GLN 192 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2k7xA12 GLN 192 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2k7xA12 GLN 192 HE22 -0.00 0.01 0.00 -0.04 7.69 7.66 2k7xA12 ALA 193 H -0.01 0.27 0.21 -0.55 8.40 8.33 2k7xA12 ALA 193 HA -0.01 0.12 0.59 -0.75 4.34 4.28 2k7xA12 ALA 193 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 2k7xA12 ALA 194 H -0.01 0.18 0.15 -0.55 8.40 8.17 2k7xA12 ALA 194 HA -0.00 0.07 0.42 -0.75 4.34 4.07 2k7xA12 ALA 194 HB3 -0.01 0.01 0.10 -0.04 1.41 1.48 2k7xA12 GLY 195 H -0.01 0.20 -0.25 -0.55 8.43 7.83 2k7xA12 GLY 195 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 2k7xA12 GLY 195 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 2k7xA12 THR 196 H -0.01 0.24 0.17 -0.55 8.28 8.13 2k7xA12 THR 196 HA -0.02 0.19 0.76 -0.75 4.39 4.57 2k7xA12 THR 196 HB -0.01 -0.10 0.02 -0.04 4.32 4.18 2k7xA12 THR 196 HG23 -0.01 0.03 -0.18 -0.04 1.22 1.02 2k7xA12 ASP 197 H -0.03 0.19 -0.04 -0.55 8.40 7.97 2k7xA12 ASP 197 HA -0.04 0.13 0.58 -0.75 4.63 4.55 2k7xA12 ASP 197 HB2 -0.03 0.04 -0.10 -0.04 2.71 2.58 2k7xA12 ASP 197 HB3 -0.04 0.01 0.05 -0.04 2.70 2.68 2k7xA12 THR 198 H -0.04 0.05 -0.11 -0.55 8.28 7.64 2k7xA12 THR 198 HA -0.09 0.13 0.23 -0.75 4.39 3.90 2k7xA12 THR 198 HB -0.04 0.04 -0.25 -0.04 4.32 4.02 2k7xA12 THR 198 HG23 -0.01 -0.00 -0.28 -0.04 1.22 0.89 2k7xA12 THR 199 H -0.29 0.73 0.29 -0.55 8.28 8.47 2k7xA12 THR 199 HA -0.23 0.07 0.59 -0.75 4.39 4.06 2k7xA12 THR 199 HB -1.25 -0.10 0.11 -0.04 4.32 3.04 2k7xA12 THR 199 HG23 -0.39 -0.03 -0.17 -0.04 1.22 0.60 2k7xA12 ILE 200 H -0.13 0.23 0.11 -0.55 8.25 7.91 2k7xA12 ILE 200 HA -0.01 0.09 0.65 -0.75 4.18 4.15 2k7xA12 ILE 200 HB -0.03 0.10 0.24 -0.04 1.89 2.16 2k7xA12 ILE 200 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 2k7xA12 ILE 200 HG13 -0.05 0.09 0.06 -0.04 1.21 1.27 2k7xA12 ILE 200 HG23 0.05 -0.09 -0.01 -0.04 0.93 0.85 2k7xA12 ILE 200 HD13 -0.01 0.03 0.02 -0.04 0.88 0.87 2k7xA12 THR 201 H 0.04 0.37 0.16 -0.55 8.28 8.30 2k7xA12 THR 201 HA 0.28 0.12 0.27 -0.75 4.39 4.31 2k7xA12 THR 201 HB -0.01 -0.09 0.04 -0.04 4.32 4.21 2k7xA12 THR 201 HG23 0.20 0.01 -0.05 -0.04 1.22 1.35 2k7xA12 LEU 202 H -0.01 0.14 -0.14 -0.55 8.37 7.81 2k7xA12 LEU 202 HA 0.07 0.04 0.36 -0.75 4.35 4.07 2k7xA12 LEU 202 HB2 0.15 -0.01 0.10 -0.04 1.64 1.83 2k7xA12 LEU 202 HB3 0.11 0.02 0.03 -0.04 1.64 1.75 2k7xA12 LEU 202 HG 0.08 0.01 -0.13 -0.04 1.64 1.56 2k7xA12 LEU 202 HD13 0.13 -0.03 0.08 -0.04 0.93 1.07 2k7xA12 LEU 202 HD23 0.11 0.01 0.01 -0.04 0.89 0.98 2k7xA12 ASN 203 H 0.07 0.25 -0.38 -0.55 8.53 7.93 2k7xA12 ASN 203 HA 0.14 0.13 0.43 -0.75 4.76 4.70 2k7xA12 ASN 203 HB2 0.02 0.13 0.16 -0.04 2.88 3.14 2k7xA12 ASN 203 HB3 0.06 -0.14 -0.19 -0.04 2.79 2.48 2k7xA12 ASN 203 HD21 -0.03 0.57 -0.06 -0.04 7.03 7.47 2k7xA12 ASN 203 HD22 0.03 -0.07 -0.15 -0.04 7.74 7.51 2k7xA12 VAL 204 H 0.10 0.35 -0.05 -0.55 8.24 8.10 2k7xA12 VAL 204 HA 0.17 0.30 0.69 -0.75 4.13 4.54 2k7xA12 VAL 204 HB 0.21 0.06 0.13 -0.04 2.12 2.48 2k7xA12 VAL 204 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.03 2k7xA12 VAL 204 HG23 0.03 0.05 -0.16 -0.04 0.95 0.84 2k7xA12 LEU 205 H 0.15 0.51 -0.13 -0.55 8.37 8.34 2k7xA12 LEU 205 HA 0.01 0.05 0.39 -0.75 4.35 4.04 2k7xA12 LEU 205 HB2 0.10 0.10 0.14 -0.04 1.64 1.94 2k7xA12 LEU 205 HB3 0.04 -0.05 0.01 -0.04 1.64 1.60 2k7xA12 LEU 205 HG 0.12 0.09 -0.01 -0.04 1.64 1.80 2k7xA12 LEU 205 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 2k7xA12 LEU 205 HD23 -0.15 -0.01 -0.18 -0.04 0.89 0.51 2k7xA12 ALA 206 H 0.18 0.50 -0.09 -0.55 8.40 8.45 2k7xA12 ALA 206 HA 0.29 -0.01 0.44 -0.75 4.34 4.30 2k7xA12 ALA 206 HB3 0.17 0.06 0.05 -0.04 1.41 1.65 2k7xA12 TRP 207 H 0.39 0.65 -0.13 -0.55 7.97 8.34 2k7xA12 TRP 207 HA 0.06 -0.01 0.44 -0.75 4.62 4.35 2k7xA12 TRP 207 HB2 0.25 -0.09 0.09 -0.04 3.23 3.43 2k7xA12 TRP 207 HB3 0.08 0.20 0.28 -0.04 3.23 3.75 2k7xA12 TRP 207 HD1 0.16 -0.02 -0.01 -0.04 7.22 7.30 2k7xA12 TRP 207 HE1 0.10 0.05 -0.05 -0.04 10.20 10.26 2k7xA12 TRP 207 HE3 -0.07 0.22 0.07 -0.04 7.59 7.78 2k7xA12 TRP 207 HZ2 0.04 0.20 -0.01 -0.04 7.44 7.64 2k7xA12 TRP 207 HZ3 -0.18 -0.00 -0.01 -0.04 7.13 6.89 2k7xA12 TRP 207 HH2 -0.04 0.06 -0.10 -0.04 7.19 7.06 2k7xA12 LEU 208 H 0.17 0.55 -0.16 -0.55 8.37 8.38 2k7xA12 LEU 208 HA -0.70 0.01 0.54 -0.75 4.35 3.45 2k7xA12 LEU 208 HB2 -0.24 0.11 0.20 -0.04 1.64 1.66 2k7xA12 LEU 208 HB3 -0.43 -0.05 0.02 -0.04 1.64 1.14 2k7xA12 LEU 208 HG 0.05 0.13 0.02 -0.04 1.64 1.79 2k7xA12 LEU 208 HD13 -0.28 -0.03 -0.07 -0.04 0.93 0.52 2k7xA12 LEU 208 HD23 -1.13 -0.01 -0.03 -0.04 0.89 -0.32 2k7xA12 TYR 209 H -0.01 0.56 -0.08 -0.55 8.29 8.21 2k7xA12 TYR 209 HA -0.03 0.01 0.41 -0.75 4.56 4.19 2k7xA12 TYR 209 HB2 -0.01 0.13 0.18 -0.04 3.06 3.31 2k7xA12 TYR 209 HB3 -0.03 -0.00 -0.01 -0.04 2.98 2.90 2k7xA12 TYR 209 HD2 -0.02 0.03 -0.09 -0.04 7.15 7.03 2k7xA12 TYR 209 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 2k7xA12 ALA 210 H 0.03 0.50 -0.22 -0.55 8.40 8.17 2k7xA12 ALA 210 HA -0.02 0.03 0.40 -0.75 4.34 3.99 2k7xA12 ALA 210 HB3 -0.10 0.03 0.10 -0.04 1.41 1.40 2k7xA12 ALA 211 H -0.30 0.50 -0.14 -0.55 8.40 7.91 2k7xA12 ALA 211 HA -0.16 -0.04 0.52 -0.75 4.34 3.91 2k7xA12 ALA 211 HB3 -0.30 0.00 0.21 -0.04 1.41 1.28 2k7xA12 VAL 212 H -0.02 0.53 -0.01 -0.55 8.24 8.18 2k7xA12 VAL 212 HA -0.09 -0.05 0.12 -0.75 4.13 3.35 2k7xA12 VAL 212 HB 0.05 0.08 0.17 -0.04 2.12 2.38 2k7xA12 VAL 212 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.80 2k7xA12 VAL 212 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 2k7xA12 ILE 213 H -0.00 0.59 -0.14 -0.55 8.25 8.16 2k7xA12 ILE 213 HA -0.01 0.03 0.38 -0.75 4.18 3.83 2k7xA12 ILE 213 HB -0.01 0.08 0.18 -0.04 1.89 2.10 2k7xA12 ILE 213 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.44 2k7xA12 ILE 213 HG13 0.03 0.02 0.03 -0.04 1.21 1.25 2k7xA12 ILE 213 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.76 2k7xA12 ILE 213 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 2k7xA12 ASN 214 H -0.04 0.49 -0.12 -0.55 8.53 8.31 2k7xA12 ASN 214 HA -0.02 0.03 0.30 -0.75 4.76 4.31 2k7xA12 ASN 214 HB2 -0.06 0.05 0.21 -0.04 2.88 3.04 2k7xA12 ASN 214 HB3 -0.03 -0.08 0.01 -0.04 2.79 2.65 2k7xA12 ASN 214 HD21 -0.06 0.53 0.11 -0.04 7.03 7.56 2k7xA12 ASN 214 HD22 -0.05 -0.09 -0.01 -0.04 7.74 7.54 2k7xA12 GLY 215 H -0.04 0.32 -0.27 -0.55 8.43 7.89 2k7xA12 GLY 215 HA2 -0.04 0.09 0.19 -0.51 4.01 3.74 2k7xA12 GLY 215 HA3 -0.02 0.10 0.80 -0.51 4.01 4.38 2k7xA12 ASP 216 H -0.06 0.60 0.06 -0.55 8.40 8.45 2k7xA12 ASP 216 HA -0.02 0.10 0.84 -0.75 4.63 4.79 2k7xA12 ASP 216 HB2 0.02 0.08 -0.11 -0.04 2.71 2.66 2k7xA12 ASP 216 HB3 -0.03 0.04 0.17 -0.04 2.70 2.84 2k7xA12 ARG 217 H -0.20 0.25 0.03 -0.55 8.46 7.99 2k7xA12 ARG 217 HA -1.33 0.11 0.70 -0.75 4.34 3.07 2k7xA12 ARG 217 HB2 -0.39 -0.03 0.13 -0.04 1.90 1.58 2k7xA12 ARG 217 HB3 -0.27 0.08 -0.18 -0.04 1.80 1.39 2k7xA12 ARG 217 HG2 -0.15 0.02 -0.14 -0.04 1.67 1.35 2k7xA12 ARG 217 HG3 -0.19 0.01 -0.07 -0.04 1.67 1.38 2k7xA12 ARG 217 HD2 -0.09 0.01 -0.05 -0.04 3.22 3.05 2k7xA12 ARG 217 HD3 -0.13 -0.03 -0.03 -0.04 3.22 3.00 2k7xA12 TRP 218 H -0.39 0.13 0.03 -0.55 7.97 7.19 2k7xA12 TRP 218 HA -0.21 0.13 0.38 -0.75 4.62 4.17 2k7xA12 TRP 218 HB2 -0.06 0.06 0.07 -0.04 3.23 3.25 2k7xA12 TRP 218 HB3 -0.10 0.01 0.13 -0.04 3.23 3.23 2k7xA12 TRP 218 HD1 -0.00 -0.04 0.07 -0.04 7.22 7.21 2k7xA12 TRP 218 HE1 0.14 0.55 0.20 -0.04 10.20 11.05 2k7xA12 TRP 218 HE3 0.05 0.03 -0.44 -0.04 7.59 7.19 2k7xA12 TRP 218 HZ2 0.13 0.04 -0.15 -0.04 7.44 7.42 2k7xA12 TRP 218 HZ3 0.10 0.01 -0.11 -0.04 7.13 7.09 2k7xA12 TRP 218 HH2 0.09 0.00 -0.09 -0.04 7.19 7.15 2k7xA12 PHE 219 H -1.78 0.01 -0.27 -0.55 8.34 5.75 2k7xA12 PHE 219 HA -0.21 0.10 0.38 -0.75 4.62 4.13 2k7xA12 PHE 219 HB2 -0.53 0.01 -0.02 -0.04 3.15 2.57 2k7xA12 PHE 219 HB3 -1.77 0.01 -0.00 -0.04 3.06 1.26 2k7xA12 PHE 219 HD2 -1.23 0.01 -0.19 -0.04 7.28 5.82 2k7xA12 PHE 219 HE2 -0.46 -0.01 -0.05 -0.04 7.38 6.82 2k7xA12 PHE 219 HZ -0.40 0.16 0.14 -0.04 7.32 7.18 2k7xA12 LEU 220 H -0.71 0.35 -0.53 -0.55 8.37 6.92 2k7xA12 LEU 220 HA -0.06 -0.05 0.34 -0.75 4.35 3.83 2k7xA12 LEU 220 HB2 -0.47 -0.12 0.09 -0.04 1.64 1.09 2k7xA12 LEU 220 HB3 -0.28 0.15 0.14 -0.04 1.64 1.61 2k7xA12 LEU 220 HG -0.14 0.01 -0.02 -0.04 1.64 1.44 2k7xA12 LEU 220 HD13 -0.09 0.01 -0.19 -0.04 0.93 0.62 2k7xA12 LEU 220 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 2k7xA12 ASN 221 H -0.04 0.22 0.25 -0.55 8.53 8.41 2k7xA12 ASN 221 HA -0.09 0.14 0.70 -0.75 4.76 4.75 2k7xA12 ASN 221 HB2 -0.12 -0.09 0.08 -0.04 2.88 2.70 2k7xA12 ASN 221 HB3 -0.01 0.19 -0.28 -0.04 2.79 2.65 2k7xA12 ASN 221 HD21 0.06 0.57 0.10 -0.04 7.03 7.72 2k7xA12 ASN 221 HD22 0.12 -0.08 -0.17 -0.04 7.74 7.57 2k7xA12 ARG 222 H -0.22 0.17 0.13 -0.55 8.46 7.98 2k7xA12 ARG 222 HA -0.10 0.09 0.22 -0.75 4.34 3.80 2k7xA12 ARG 222 HB2 -0.16 0.03 0.11 -0.04 1.90 1.84 2k7xA12 ARG 222 HB3 -0.33 -0.01 0.05 -0.04 1.80 1.47 2k7xA12 ARG 222 HG2 -0.07 0.01 0.09 -0.04 1.67 1.66 2k7xA12 ARG 222 HG3 -0.09 0.02 0.02 -0.04 1.67 1.58 2k7xA12 ARG 222 HD2 -0.11 0.01 -0.06 -0.04 3.22 3.02 2k7xA12 ARG 222 HD3 -0.09 -0.03 -0.28 -0.04 3.22 2.78 2k7xA12 PHE 223 H -0.22 0.03 -0.33 -0.55 8.34 7.27 2k7xA12 PHE 223 HA -0.00 0.02 0.30 -0.75 4.62 4.18 2k7xA12 PHE 223 HB2 -0.00 0.02 -0.03 -0.04 3.15 3.10 2k7xA12 PHE 223 HB3 0.00 -0.04 -0.05 -0.04 3.06 2.93 2k7xA12 PHE 223 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 2k7xA12 PHE 223 HE2 0.01 0.03 -0.03 -0.04 7.38 7.36 2k7xA12 PHE 223 HZ 0.01 0.03 -0.02 -0.04 7.32 7.30 2k7xA12 THR 224 H 0.18 0.17 0.03 -0.55 8.28 8.10 2k7xA12 THR 224 HA 0.03 0.18 0.58 -0.75 4.39 4.43 2k7xA12 THR 224 HB 0.02 -0.05 0.02 -0.04 4.32 4.28 2k7xA12 THR 224 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 2k7xA12 THR 225 H 0.01 0.31 0.09 -0.55 8.28 8.13 2k7xA12 THR 225 HA 0.02 0.09 0.48 -0.75 4.39 4.22 2k7xA12 THR 225 HB 0.03 0.04 0.02 -0.04 4.32 4.37 2k7xA12 THR 225 HG23 0.02 0.05 -0.18 -0.04 1.22 1.07 2k7xA12 THR 226 H 0.03 0.13 0.16 -0.55 8.28 8.05 2k7xA12 THR 226 HA 0.03 0.17 0.66 -0.75 4.39 4.49 2k7xA12 THR 226 HB 0.04 -0.35 0.02 -0.04 4.32 3.99 2k7xA12 THR 226 HG23 0.02 0.04 0.09 -0.04 1.22 1.33 2k7xA12 LEU 227 H 0.04 0.22 0.15 -0.55 8.37 8.23 2k7xA12 LEU 227 HA 0.07 0.10 0.30 -0.75 4.35 4.08 2k7xA12 LEU 227 HB2 0.03 0.05 0.08 -0.04 1.64 1.76 2k7xA12 LEU 227 HB3 0.05 0.00 0.11 -0.04 1.64 1.76 2k7xA12 LEU 227 HG 0.09 0.09 -0.25 -0.04 1.64 1.52 2k7xA12 LEU 227 HD13 0.08 -0.02 -0.19 -0.04 0.93 0.76 2k7xA12 LEU 227 HD23 0.06 -0.03 -0.10 -0.04 0.89 0.77 2k7xA12 ASN 228 H 0.06 0.09 -0.12 -0.55 8.53 8.01 2k7xA12 ASN 228 HA 0.06 0.16 0.51 -0.75 4.76 4.74 2k7xA12 ASN 228 HB2 0.04 0.02 0.06 -0.04 2.88 2.96 2k7xA12 ASN 228 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 2k7xA12 ASN 228 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 2k7xA12 ASN 228 HD22 0.02 0.07 0.00 -0.04 7.74 7.79 2k7xA12 ASP 229 H 0.05 -0.00 -0.23 -0.55 8.40 7.67 2k7xA12 ASP 229 HA 0.02 0.13 0.41 -0.75 4.63 4.44 2k7xA12 ASP 229 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 2k7xA12 ASP 229 HB3 0.05 -0.04 0.10 -0.04 2.70 2.77 2k7xA12 PHE 230 H 0.18 0.49 -0.29 -0.55 8.34 8.17 2k7xA12 PHE 230 HA -0.03 0.07 0.37 -0.75 4.62 4.27 2k7xA12 PHE 230 HB2 -0.02 0.03 -0.02 -0.04 3.15 3.09 2k7xA12 PHE 230 HB3 -0.01 0.14 0.08 -0.04 3.06 3.22 2k7xA12 PHE 230 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.14 2k7xA12 PHE 230 HE2 -0.09 0.02 -0.04 -0.04 7.38 7.23 2k7xA12 PHE 230 HZ -0.10 0.02 -0.05 -0.04 7.32 7.15 2k7xA12 ASN 231 H 0.10 0.34 -0.25 -0.55 8.53 8.17 2k7xA12 ASN 231 HA -0.22 -0.03 0.37 -0.75 4.76 4.12 2k7xA12 ASN 231 HB2 0.02 0.14 0.20 -0.04 2.88 3.20 2k7xA12 ASN 231 HB3 -0.01 0.01 0.05 -0.04 2.79 2.79 2k7xA12 ASN 231 HD21 0.06 -0.01 0.05 -0.04 7.03 7.08 2k7xA12 ASN 231 HD22 0.09 0.59 0.10 -0.04 7.74 8.47 2k7xA12 LEU 232 H -0.02 0.46 -0.21 -0.55 8.37 8.05 2k7xA12 LEU 232 HA -0.04 0.02 0.34 -0.75 4.35 3.92 2k7xA12 LEU 232 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 2k7xA12 LEU 232 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 2k7xA12 LEU 232 HG -0.00 0.04 0.01 -0.04 1.64 1.65 2k7xA12 LEU 232 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 2k7xA12 LEU 232 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 2k7xA12 VAL 233 H -0.09 0.36 -0.27 -0.55 8.24 7.70 2k7xA12 VAL 233 HA 0.02 0.10 0.63 -0.75 4.13 4.13 2k7xA12 VAL 233 HB -0.13 0.03 0.18 -0.04 2.12 2.16 2k7xA12 VAL 233 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.90 2k7xA12 VAL 233 HG23 0.00 0.02 0.01 -0.04 0.95 0.95 2k7xA12 ALA 234 H -0.39 0.65 0.05 -0.55 8.40 8.16 2k7xA12 ALA 234 HA -0.41 0.02 0.13 -0.75 4.34 3.32 2k7xA12 ALA 234 HB3 -0.69 -0.03 0.04 -0.04 1.41 0.69 2k7xA12 MET 235 H -0.10 0.69 -0.08 -0.55 8.47 8.43 2k7xA12 MET 235 HA 0.06 -0.04 0.33 -0.75 4.52 4.11 2k7xA12 MET 235 HB2 -0.04 0.11 0.04 -0.04 2.15 2.22 2k7xA12 MET 235 HB3 -0.01 -0.05 0.07 -0.04 2.03 2.00 2k7xA12 MET 235 HG2 0.01 0.13 -0.01 -0.04 2.63 2.71 2k7xA12 MET 235 HG3 -0.03 0.03 0.00 -0.04 2.56 2.52 2k7xA12 MET 235 HE3 -0.02 -0.01 -0.19 -0.04 2.10 1.85 2k7xA12 LYS 236 H -0.06 0.50 -0.52 -0.55 8.42 7.79 2k7xA12 LYS 236 HA -0.17 0.04 0.43 -0.75 4.32 3.86 2k7xA12 LYS 236 HB2 -0.21 0.07 0.16 -0.04 1.87 1.85 2k7xA12 LYS 236 HB3 -0.81 0.06 0.06 -0.04 1.79 1.05 2k7xA12 LYS 236 HG2 -0.47 0.02 0.12 -0.04 1.46 1.08 2k7xA12 LYS 236 HG3 -0.22 -0.06 0.06 -0.04 1.46 1.20 2k7xA12 LYS 236 HD2 -0.16 -0.02 0.05 -0.04 1.69 1.52 2k7xA12 LYS 236 HD3 -0.36 0.01 0.02 -0.04 1.68 1.31 2k7xA12 LYS 236 HE2 -0.12 -0.09 0.06 -0.04 2.99 2.80 2k7xA12 LYS 236 HE3 -0.09 -0.02 0.03 -0.04 2.99 2.87 2k7xA12 TYR 237 H 0.18 0.56 -0.29 -0.55 8.29 8.18 2k7xA12 TYR 237 HA 0.05 0.19 0.75 -0.75 4.56 4.80 2k7xA12 TYR 237 HB2 0.16 -0.01 0.02 -0.04 3.06 3.19 2k7xA12 TYR 237 HB3 0.15 -0.03 0.12 -0.04 2.98 3.19 2k7xA12 TYR 237 HD2 -0.06 0.05 -0.07 -0.04 7.15 7.03 2k7xA12 TYR 237 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 2k7xA12 ASN 238 H 0.09 0.37 -0.19 -0.55 8.53 8.25 2k7xA12 ASN 238 HA 0.02 0.04 0.36 -0.75 4.76 4.42 2k7xA12 ASN 238 HB2 -0.01 0.04 -0.04 -0.04 2.88 2.83 2k7xA12 ASN 238 HB3 -0.03 0.18 0.13 -0.04 2.79 3.02 2k7xA12 ASN 238 HD21 -0.10 0.02 0.11 -0.04 7.03 7.01 2k7xA12 ASN 238 HD22 -0.09 0.50 -0.03 -0.04 7.74 8.08 2k7xA12 TYR 239 H 0.16 0.27 0.08 -0.55 8.29 8.24 2k7xA12 TYR 239 HA -0.03 0.09 0.81 -0.75 4.56 4.68 2k7xA12 TYR 239 HB2 -0.06 0.02 -0.44 -0.04 3.06 2.53 2k7xA12 TYR 239 HB3 -0.08 0.01 -0.10 -0.04 2.98 2.77 2k7xA12 TYR 239 HD2 0.01 -0.09 -0.35 -0.04 7.15 6.68 2k7xA12 TYR 239 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.73 2k7xA12 GLU 240 H 0.05 0.25 0.19 -0.55 8.60 8.54 2k7xA12 GLU 240 HA 0.03 0.15 0.63 -0.75 4.29 4.34 2k7xA12 GLU 240 HB2 0.01 -0.22 0.08 -0.04 2.09 1.91 2k7xA12 GLU 240 HB3 0.05 0.12 0.02 -0.04 1.99 2.14 2k7xA12 GLU 240 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 2k7xA12 GLU 240 HG3 -0.00 0.12 -0.08 -0.04 2.34 2.34 2k7xA12 PRO 241 HA 0.01 0.04 0.60 -0.51 4.44 4.58 2k7xA12 PRO 241 HB2 0.07 0.07 0.02 -0.04 2.28 2.39 2k7xA12 PRO 241 HB3 0.03 0.05 0.11 -0.04 2.02 2.18 2k7xA12 PRO 241 HG2 0.09 -0.02 0.12 -0.04 2.03 2.17 2k7xA12 PRO 241 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 2k7xA12 PRO 241 HD2 0.05 0.05 0.24 -0.04 3.68 3.98 2k7xA12 PRO 241 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 2k7xA12 LEU 242 H 0.06 0.12 0.18 -0.55 8.37 8.19 2k7xA12 LEU 242 HA -0.35 0.03 0.58 -0.75 4.35 3.86 2k7xA12 LEU 242 HB2 0.25 0.06 0.07 -0.04 1.64 1.99 2k7xA12 LEU 242 HB3 0.22 0.03 -0.01 -0.04 1.64 1.84 2k7xA12 LEU 242 HG 0.08 -0.15 0.09 -0.04 1.64 1.63 2k7xA12 LEU 242 HD13 -0.10 0.02 -0.08 -0.04 0.93 0.73 2k7xA12 LEU 242 HD23 -0.03 0.01 -0.09 -0.04 0.89 0.74 2k7xA12 THR 243 H 0.31 0.14 0.22 -0.55 8.28 8.41 2k7xA12 THR 243 HA 0.13 0.23 0.67 -0.75 4.39 4.67 2k7xA12 THR 243 HB 0.09 -0.06 0.16 -0.04 4.32 4.47 2k7xA12 THR 243 HG23 0.17 0.10 -0.25 -0.04 1.22 1.20 2k7xA12 GLN 244 H 0.07 0.27 0.17 -0.55 8.47 8.43 2k7xA12 GLN 244 HA 0.05 0.08 0.51 -0.75 4.36 4.24 2k7xA12 GLN 244 HB2 0.04 0.04 0.15 -0.04 2.15 2.33 2k7xA12 GLN 244 HB3 0.03 0.04 0.11 -0.04 2.02 2.17 2k7xA12 GLN 244 HG2 0.02 0.08 0.03 -0.04 2.40 2.49 2k7xA12 GLN 244 HG3 0.02 0.03 -0.04 -0.04 2.39 2.35 2k7xA12 GLN 244 HE21 0.02 0.00 0.04 -0.04 6.97 7.00 2k7xA12 GLN 244 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 2k7xA12 ASP 245 H 0.03 0.07 -0.17 -0.55 8.40 7.78 2k7xA12 ASP 245 HA -0.00 0.17 0.47 -0.75 4.63 4.51 2k7xA12 ASP 245 HB2 -0.04 0.06 0.09 -0.04 2.71 2.78 2k7xA12 ASP 245 HB3 -0.14 -0.05 0.08 -0.04 2.70 2.56 2k7xA12 HIS 246 H 0.07 0.02 -0.17 -0.55 8.41 7.79 2k7xA12 HIS 246 HA 0.02 0.10 0.44 -0.75 4.63 4.44 2k7xA12 HIS 246 HB2 0.05 -0.08 0.21 -0.04 3.26 3.40 2k7xA12 HIS 246 HB3 0.05 0.02 0.06 -0.04 3.20 3.30 2k7xA12 HIS 246 HD2 0.05 -0.01 0.04 -0.04 6.97 7.00 2k7xA12 HIS 246 HE1 0.05 0.26 0.04 -0.04 7.75 8.06 2k7xA12 VAL 247 H 0.12 0.48 -0.12 -0.55 8.24 8.17 2k7xA12 VAL 247 HA 0.05 -0.01 0.44 -0.75 4.13 3.85 2k7xA12 VAL 247 HB 0.05 0.09 0.23 -0.04 2.12 2.44 2k7xA12 VAL 247 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.89 2k7xA12 VAL 247 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.90 2k7xA12 ASP 248 H 0.03 0.51 -0.16 -0.55 8.40 8.23 2k7xA12 ASP 248 HA 0.00 0.02 0.38 -0.75 4.63 4.27 2k7xA12 ASP 248 HB2 0.01 0.01 0.16 -0.04 2.71 2.85 2k7xA12 ASP 248 HB3 0.01 0.11 0.20 -0.04 2.70 2.98 2k7xA12 ILE 249 H -0.00 0.36 -0.20 -0.55 8.25 7.87 2k7xA12 ILE 249 HA -0.12 0.08 0.44 -0.75 4.18 3.83 2k7xA12 ILE 249 HB -0.04 0.05 0.19 -0.04 1.89 2.05 2k7xA12 ILE 249 HG12 0.06 -0.00 0.04 -0.04 1.49 1.55 2k7xA12 ILE 249 HG13 0.01 0.12 0.08 -0.04 1.21 1.38 2k7xA12 ILE 249 HG23 -0.43 -0.03 0.03 -0.04 0.93 0.47 2k7xA12 ILE 249 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.76 2k7xA12 LEU 250 H -0.03 0.44 -0.09 -0.55 8.37 8.14 2k7xA12 LEU 250 HA -0.13 -0.00 0.58 -0.75 4.35 4.04 2k7xA12 LEU 250 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 2k7xA12 LEU 250 HB3 -0.03 -0.08 0.06 -0.04 1.64 1.55 2k7xA12 LEU 250 HG 0.04 0.02 0.08 -0.04 1.64 1.74 2k7xA12 LEU 250 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 2k7xA12 LEU 250 HD23 0.18 0.04 -0.00 -0.04 0.89 1.06 2k7xA12 GLY 251 H -0.07 0.30 -0.55 -0.55 8.43 7.56 2k7xA12 GLY 251 HA2 -0.07 -0.08 0.27 -0.51 4.01 3.63 2k7xA12 GLY 251 HA3 -0.05 0.17 0.33 -0.51 4.01 3.95 2k7xA12 PRO 252 HA -0.06 0.06 0.41 -0.51 4.44 4.35 2k7xA12 PRO 252 HB2 -0.06 0.02 0.04 -0.04 2.28 2.23 2k7xA12 PRO 252 HB3 -0.01 0.06 0.07 -0.04 2.02 2.09 2k7xA12 PRO 252 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2k7xA12 PRO 252 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2k7xA12 PRO 252 HD2 -0.13 0.23 -0.25 -0.04 3.68 3.48 2k7xA12 PRO 252 HD3 -0.05 0.15 0.08 -0.04 3.65 3.79 2k7xA12 LEU 253 H -0.23 0.45 -0.05 -0.55 8.37 7.99 2k7xA12 LEU 253 HA -0.21 0.09 0.39 -0.75 4.35 3.86 2k7xA12 LEU 253 HB2 -0.65 0.05 0.17 -0.04 1.64 1.17 2k7xA12 LEU 253 HB3 -0.62 -0.01 0.02 -0.04 1.64 1.00 2k7xA12 LEU 253 HG -0.15 -0.03 0.07 -0.04 1.64 1.49 2k7xA12 LEU 253 HD13 -0.01 0.01 0.10 -0.04 0.93 0.98 2k7xA12 LEU 253 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.68 2k7xA12 SER 254 H -0.47 0.41 -0.14 -0.55 8.46 7.70 2k7xA12 SER 254 HA -0.27 0.13 0.43 -0.75 4.49 4.04 2k7xA12 SER 254 HB2 -0.10 0.12 0.03 -0.04 3.95 3.95 2k7xA12 SER 254 HB3 0.00 -0.05 0.05 -0.04 3.93 3.88 2k7xA12 ALA 255 H -0.13 0.60 -0.17 -0.55 8.40 8.16 2k7xA12 ALA 255 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 2k7xA12 ALA 255 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 2k7xA12 GLN 256 H -0.10 0.54 -0.07 -0.55 8.47 8.30 2k7xA12 GLN 256 HA -0.03 0.02 0.39 -0.75 4.36 3.98 2k7xA12 GLN 256 HB2 -0.09 0.02 0.20 -0.04 2.15 2.25 2k7xA12 GLN 256 HB3 -0.04 0.00 -0.00 -0.04 2.02 1.94 2k7xA12 GLN 256 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 2k7xA12 GLN 256 HG3 -0.05 0.06 0.07 -0.04 2.39 2.43 2k7xA12 GLN 256 HE21 -0.02 0.04 -0.04 -0.04 6.97 6.92 2k7xA12 GLN 256 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 2k7xA12 THR 257 H -0.06 0.45 -0.17 -0.55 8.28 7.96 2k7xA12 THR 257 HA 0.01 0.14 0.51 -0.75 4.39 4.29 2k7xA12 THR 257 HB 0.10 -0.05 0.02 -0.04 4.32 4.35 2k7xA12 THR 257 HG23 0.09 0.01 -0.02 -0.04 1.22 1.26 2k7xA12 GLY 258 H -0.00 0.43 -0.14 -0.55 8.43 8.16 2k7xA12 GLY 258 HA2 0.00 0.01 0.27 -0.51 4.01 3.78 2k7xA12 GLY 258 HA3 0.00 0.08 0.57 -0.51 4.01 4.15 2k7xA12 ILE 259 H 0.09 0.20 -0.13 -0.55 8.25 7.86 2k7xA12 ILE 259 HA 0.04 0.10 0.78 -0.75 4.18 4.35 2k7xA12 ILE 259 HB 0.22 -0.00 0.03 -0.04 1.89 2.09 2k7xA12 ILE 259 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.34 2k7xA12 ILE 259 HG13 0.02 0.13 -0.41 -0.04 1.21 0.90 2k7xA12 ILE 259 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2k7xA12 ILE 259 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 2k7xA12 ALA 260 H 0.03 0.21 0.09 -0.55 8.40 8.19 2k7xA12 ALA 260 HA 0.05 0.12 0.48 -0.75 4.34 4.23 2k7xA12 ALA 260 HB3 0.01 0.01 0.07 -0.04 1.41 1.47 2k7xA12 VAL 261 H 0.05 0.22 0.16 -0.55 8.24 8.12 2k7xA12 VAL 261 HA 0.09 0.15 0.37 -0.75 4.13 3.99 2k7xA12 VAL 261 HB 0.01 -0.03 0.14 -0.04 2.12 2.20 2k7xA12 VAL 261 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.86 2k7xA12 VAL 261 HG23 0.08 0.06 0.09 -0.04 0.95 1.13 2k7xA12 LEU 262 H -0.03 0.12 -0.17 -0.55 8.37 7.75 2k7xA12 LEU 262 HA -0.14 0.04 0.31 -0.75 4.35 3.81 2k7xA12 LEU 262 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 2k7xA12 LEU 262 HB3 -0.03 0.20 -0.01 -0.04 1.64 1.76 2k7xA12 LEU 262 HG -0.02 -0.10 0.03 -0.04 1.64 1.52 2k7xA12 LEU 262 HD13 0.00 0.04 -0.01 -0.04 0.93 0.92 2k7xA12 LEU 262 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 2k7xA12 ASP 263 H -0.04 0.18 -0.55 -0.55 8.40 7.45 2k7xA12 ASP 263 HA -0.02 0.37 0.76 -0.75 4.63 4.99 2k7xA12 ASP 263 HB2 -0.01 -0.08 0.08 -0.04 2.71 2.66 2k7xA12 ASP 263 HB3 -0.02 0.08 0.11 -0.04 2.70 2.83 2k7xA12 MET 264 H -0.10 0.45 -0.06 -0.55 8.47 8.21 2k7xA12 MET 264 HA -0.20 0.07 0.33 -0.75 4.52 3.97 2k7xA12 MET 264 HB2 -0.45 0.09 0.02 -0.04 2.15 1.78 2k7xA12 MET 264 HB3 -0.25 0.01 0.11 -0.04 2.03 1.86 2k7xA12 MET 264 HG2 -0.59 -0.02 0.01 -0.04 2.63 1.99 2k7xA12 MET 264 HG3 -0.35 -0.06 0.02 -0.04 2.56 2.12 2k7xA12 MET 264 HE3 -0.15 0.00 -0.08 -0.04 2.10 1.83 2k7xA12 CYS 265 H -0.28 0.61 -0.17 -0.55 8.50 8.12 2k7xA12 CYS 265 HA -0.77 0.01 0.39 -0.75 4.58 3.45 2k7xA12 CYS 265 HB2 -0.39 0.13 0.08 -0.04 2.97 2.74 2k7xA12 CYS 265 HB3 -1.11 -0.05 -0.07 -0.04 2.97 1.70 2k7xA12 ALA 266 H -0.11 0.40 -0.31 -0.55 8.40 7.83 2k7xA12 ALA 266 HA 0.05 -0.04 0.32 -0.75 4.34 3.91 2k7xA12 ALA 266 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 2k7xA12 ALA 267 H -0.03 0.55 -0.14 -0.55 8.40 8.23 2k7xA12 ALA 267 HA 0.04 0.11 0.52 -0.75 4.34 4.25 2k7xA12 ALA 267 HB3 0.02 0.00 0.01 -0.04 1.41 1.41 2k7xA12 LEU 268 H -0.07 0.55 -0.20 -0.55 8.37 8.10 2k7xA12 LEU 268 HA -0.08 -0.00 0.40 -0.75 4.35 3.91 2k7xA12 LEU 268 HB2 -0.04 0.05 0.07 -0.04 1.64 1.68 2k7xA12 LEU 268 HB3 0.19 0.08 0.15 -0.04 1.64 2.01 2k7xA12 LEU 268 HG 0.13 -0.06 -0.06 -0.04 1.64 1.60 2k7xA12 LEU 268 HD13 -0.13 -0.01 -0.18 -0.04 0.93 0.57 2k7xA12 LEU 268 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2k7xA12 LYS 269 H 0.10 0.57 -0.14 -0.55 8.42 8.40 2k7xA12 LYS 269 HA -0.03 -0.02 0.40 -0.75 4.32 3.92 2k7xA12 LYS 269 HB2 0.06 0.19 0.13 -0.04 1.87 2.21 2k7xA12 LYS 269 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2k7xA12 LYS 269 HG2 0.11 -0.03 0.02 -0.04 1.46 1.53 2k7xA12 LYS 269 HG3 0.33 0.15 -0.03 -0.04 1.46 1.87 2k7xA12 LYS 269 HD2 0.18 -0.10 -0.13 -0.04 1.69 1.60 2k7xA12 LYS 269 HD3 0.10 -0.05 -0.07 -0.04 1.68 1.61 2k7xA12 LYS 269 HE2 0.00 0.07 -0.05 -0.04 2.99 2.97 2k7xA12 LYS 269 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 2k7xA12 GLU 270 H 0.03 0.45 -0.25 -0.55 8.60 8.29 2k7xA12 GLU 270 HA 0.05 0.02 0.51 -0.75 4.29 4.11 2k7xA12 GLU 270 HB2 0.08 0.18 0.19 -0.04 2.09 2.49 2k7xA12 GLU 270 HB3 0.13 -0.03 0.04 -0.04 1.99 2.09 2k7xA12 GLU 270 HG2 0.11 0.15 0.09 -0.04 2.34 2.64 2k7xA12 GLU 270 HG3 0.15 0.01 0.03 -0.04 2.34 2.49 2k7xA12 LEU 271 H -0.02 0.48 -0.08 -0.55 8.37 8.21 2k7xA12 LEU 271 HA 0.09 -0.01 0.34 -0.75 4.35 4.01 2k7xA12 LEU 271 HB2 -0.07 0.10 0.15 -0.04 1.64 1.77 2k7xA12 LEU 271 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 2k7xA12 LEU 271 HG -0.24 -0.03 -0.06 -0.04 1.64 1.28 2k7xA12 LEU 271 HD13 0.20 -0.01 -0.07 -0.04 0.93 1.00 2k7xA12 LEU 271 HD23 -0.18 0.05 -0.06 -0.04 0.89 0.66 2k7xA12 LEU 272 H -0.13 0.53 -0.25 -0.55 8.37 7.97 2k7xA12 LEU 272 HA -0.39 0.04 0.55 -0.75 4.35 3.79 2k7xA12 LEU 272 HB2 -0.34 0.06 0.13 -0.04 1.64 1.45 2k7xA12 LEU 272 HB3 -1.16 0.03 -0.07 -0.04 1.64 0.40 2k7xA12 LEU 272 HG -0.34 0.07 -0.06 -0.04 1.64 1.27 2k7xA12 LEU 272 HD13 -0.54 -0.02 -0.16 -0.04 0.93 0.17 2k7xA12 LEU 272 HD23 -0.61 -0.01 -0.05 -0.04 0.89 0.18 2k7xA12 GLN 273 H -0.11 0.57 0.03 -0.55 8.47 8.41 2k7xA12 GLN 273 HA 0.03 0.03 0.41 -0.75 4.36 4.07 2k7xA12 GLN 273 HB2 0.01 0.10 0.18 -0.04 2.15 2.40 2k7xA12 GLN 273 HB3 0.03 -0.03 0.02 -0.04 2.02 1.99 2k7xA12 GLN 273 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 2k7xA12 GLN 273 HG3 -0.00 0.03 0.09 -0.04 2.39 2.47 2k7xA12 GLN 273 HE21 0.00 0.40 -0.47 -0.04 6.97 6.87 2k7xA12 GLN 273 HE22 0.01 -0.09 -0.17 -0.04 7.69 7.41 2k7xA12 ASN 274 H 0.01 0.47 -0.28 -0.55 8.53 8.17 2k7xA12 ASN 274 HA 0.05 0.08 0.45 -0.75 4.76 4.59 2k7xA12 ASN 274 HB2 0.11 0.01 -0.02 -0.04 2.88 2.94 2k7xA12 ASN 274 HB3 0.10 -0.08 -0.24 -0.04 2.79 2.54 2k7xA12 ASN 274 HD21 0.10 0.51 0.04 -0.04 7.03 7.64 2k7xA12 ASN 274 HD22 0.11 -0.08 -0.05 -0.04 7.74 7.67 2k7xA12 GLY 275 H -0.03 0.28 -0.34 -0.55 8.43 7.78 2k7xA12 GLY 275 HA2 -0.02 0.04 0.40 -0.51 4.01 3.91 2k7xA12 GLY 275 HA3 0.02 0.05 0.49 -0.51 4.01 4.06 2k7xA12 MET 276 H 0.08 0.33 -0.09 -0.55 8.47 8.24 2k7xA12 MET 276 HA 0.22 -0.05 0.22 -0.75 4.52 4.16 2k7xA12 MET 276 HB2 0.13 -0.13 -0.19 -0.04 2.15 1.92 2k7xA12 MET 276 HB3 0.10 0.26 0.08 -0.04 2.03 2.42 2k7xA12 MET 276 HG2 0.17 0.16 -0.41 -0.04 2.63 2.51 2k7xA12 MET 276 HG3 0.16 -0.11 -0.13 -0.04 2.56 2.45 2k7xA12 MET 276 HE3 0.35 -0.01 -0.39 -0.04 2.10 2.01 2k7xA12 ASN 277 H 0.06 0.58 -0.94 -0.55 8.53 7.69 2k7xA12 ASN 277 HA 0.04 0.12 0.34 -0.75 4.76 4.51 2k7xA12 ASN 277 HB2 0.05 0.07 -0.06 -0.04 2.88 2.90 2k7xA12 ASN 277 HB3 0.03 -0.01 -0.05 -0.04 2.79 2.72 2k7xA12 ASN 277 HD21 0.03 0.11 0.09 -0.04 7.03 7.21 2k7xA12 ASN 277 HD22 0.01 -0.06 0.04 -0.04 7.74 7.69 2k7xA12 GLY 278 H 0.05 0.38 -0.50 -0.55 8.43 7.82 2k7xA12 GLY 278 HA2 0.02 0.02 0.32 -0.51 4.01 3.87 2k7xA12 GLY 278 HA3 0.00 0.05 0.49 -0.51 4.01 4.04 2k7xA12 ARG 279 H 0.01 0.30 0.22 -0.55 8.46 8.44 2k7xA12 ARG 279 HA -0.09 0.06 0.60 -0.75 4.34 4.15 2k7xA12 ARG 279 HB2 -0.01 0.08 0.08 -0.04 1.90 2.01 2k7xA12 ARG 279 HB3 -0.40 -0.04 0.15 -0.04 1.80 1.47 2k7xA12 ARG 279 HG2 -0.38 -0.01 0.02 -0.04 1.67 1.26 2k7xA12 ARG 279 HG3 -0.22 0.01 0.03 -0.04 1.67 1.46 2k7xA12 ARG 279 HD2 -0.78 0.01 -0.03 -0.04 3.22 2.38 2k7xA12 ARG 279 HD3 -1.81 -0.03 -0.00 -0.04 3.22 1.33 2k7xA12 THR 280 H 0.06 0.11 0.14 -0.55 8.28 8.04 2k7xA12 THR 280 HA 0.23 0.38 0.70 -0.75 4.39 4.94 2k7xA12 THR 280 HB 0.16 -0.13 -0.36 -0.04 4.32 3.94 2k7xA12 THR 280 HG23 0.08 0.02 -0.39 -0.04 1.22 0.89 2k7xA12 ILE 281 H 0.31 0.75 0.13 -0.55 8.25 8.89 2k7xA12 ILE 281 HA 0.26 0.05 0.57 -0.75 4.18 4.31 2k7xA12 ILE 281 HB 0.24 0.07 0.01 -0.04 1.89 2.16 2k7xA12 ILE 281 HG12 0.15 -0.01 0.03 -0.04 1.49 1.62 2k7xA12 ILE 281 HG13 0.45 0.03 -0.53 -0.04 1.21 1.12 2k7xA12 ILE 281 HG23 -0.83 0.00 -0.06 -0.04 0.93 0.00 2k7xA12 ILE 281 HD13 -0.59 -0.01 -0.09 -0.04 0.88 0.15 2k7xA12 LEU 282 H 0.04 0.18 0.10 -0.55 8.37 8.15 2k7xA12 LEU 282 HA 0.04 0.09 0.30 -0.75 4.35 4.03 2k7xA12 LEU 282 HB2 0.16 0.09 -0.01 -0.04 1.64 1.83 2k7xA12 LEU 282 HB3 0.09 0.03 0.22 -0.04 1.64 1.94 2k7xA12 LEU 282 HG -0.24 -0.07 0.03 -0.04 1.64 1.32 2k7xA12 LEU 282 HD13 -0.32 -0.00 -0.07 -0.04 0.93 0.49 2k7xA12 LEU 282 HD23 -0.06 0.03 0.00 -0.04 0.89 0.83 2k7xA12 GLY 283 H 0.14 0.01 -0.48 -0.55 8.43 7.56 2k7xA12 GLY 283 HA2 0.10 0.00 0.18 -0.51 4.01 3.79 2k7xA12 GLY 283 HA3 0.09 0.12 0.40 -0.51 4.01 4.11 2k7xA12 SER 284 H 0.23 0.37 -0.60 -0.55 8.46 7.90 2k7xA12 SER 284 HA 0.13 0.04 0.53 -0.75 4.49 4.43 2k7xA12 SER 284 HB2 0.41 0.15 0.14 -0.04 3.95 4.61 2k7xA12 SER 284 HB3 0.16 -0.06 0.06 -0.04 3.93 4.05 2k7xA12 THR 285 H 0.10 0.13 0.16 -0.55 8.28 8.12 2k7xA12 THR 285 HA 0.12 0.26 0.48 -0.75 4.39 4.50 2k7xA12 THR 285 HB 0.06 0.03 0.13 -0.04 4.32 4.49 2k7xA12 THR 285 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 2k7xA12 ILE 286 H 0.13 0.15 -0.45 -0.55 8.25 7.53 2k7xA12 ILE 286 HA 0.06 0.14 0.58 -0.75 4.18 4.21 2k7xA12 ILE 286 HB -0.06 0.10 0.04 -0.04 1.89 1.92 2k7xA12 ILE 286 HG12 0.02 -0.06 -0.20 -0.04 1.49 1.21 2k7xA12 ILE 286 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.01 2k7xA12 ILE 286 HG23 0.01 0.03 -0.04 -0.04 0.93 0.89 2k7xA12 ILE 286 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2k7xA12 LEU 287 H -0.06 0.15 0.07 -0.55 8.37 7.99 2k7xA12 LEU 287 HA -0.68 0.09 0.57 -0.75 4.35 3.57 2k7xA12 LEU 287 HB2 -0.11 0.03 0.00 -0.04 1.64 1.52 2k7xA12 LEU 287 HB3 -0.21 -0.03 0.01 -0.04 1.64 1.38 2k7xA12 LEU 287 HG 0.04 0.00 -0.05 -0.04 1.64 1.59 2k7xA12 LEU 287 HD13 0.03 0.02 -0.10 -0.04 0.93 0.83 2k7xA12 LEU 287 HD23 0.21 -0.00 -0.06 -0.04 0.89 1.00 2k7xA12 GLU 288 H -1.75 0.24 0.18 -0.55 8.60 6.72 2k7xA12 GLU 288 HA -0.48 0.16 0.75 -0.75 4.29 3.97 2k7xA12 GLU 288 HB2 -1.92 0.01 0.01 -0.04 2.09 0.15 2k7xA12 GLU 288 HB3 -0.47 -0.12 0.02 -0.04 1.99 1.38 2k7xA12 GLU 288 HG2 -0.56 0.12 -0.41 -0.04 2.34 1.45 2k7xA12 GLU 288 HG3 -0.11 0.02 -0.08 -0.04 2.34 2.14 2k7xA12 ASP 289 H -0.32 0.21 0.09 -0.55 8.40 7.84 2k7xA12 ASP 289 HA -0.10 0.17 0.55 -0.75 4.63 4.49 2k7xA12 ASP 289 HB2 -0.09 0.04 0.12 -0.04 2.71 2.73 2k7xA12 ASP 289 HB3 -0.18 0.06 -0.26 -0.04 2.70 2.27 2k7xA12 GLU 290 H -0.40 0.13 0.01 -0.55 8.60 7.80 2k7xA12 GLU 290 HA -0.30 0.14 0.42 -0.75 4.29 3.80 2k7xA12 GLU 290 HB2 -1.11 0.02 0.05 -0.04 2.09 1.01 2k7xA12 GLU 290 HB3 -0.71 0.05 0.11 -0.04 1.99 1.40 2k7xA12 GLU 290 HG2 -0.31 -0.15 0.00 -0.04 2.34 1.84 2k7xA12 GLU 290 HG3 -0.31 0.07 0.02 -0.04 2.34 2.08 2k7xA12 PHE 291 H -0.05 0.11 -0.40 -0.55 8.34 7.45 2k7xA12 PHE 291 HA 0.07 0.15 0.82 -0.75 4.62 4.91 2k7xA12 PHE 291 HB2 0.16 0.01 0.00 -0.04 3.15 3.27 2k7xA12 PHE 291 HB3 0.11 0.03 -0.08 -0.04 3.06 3.08 2k7xA12 PHE 291 HD2 0.14 0.01 -0.10 -0.04 7.28 7.29 2k7xA12 PHE 291 HE2 0.08 0.03 -0.06 -0.04 7.38 7.39 2k7xA12 PHE 291 HZ 0.06 0.05 -0.05 -0.04 7.32 7.34 2k7xA12 THR 292 H 0.19 0.17 0.13 -0.55 8.28 8.22 2k7xA12 THR 292 HA 0.11 0.13 0.60 -0.75 4.39 4.48 2k7xA12 THR 292 HB 0.18 -0.03 0.05 -0.04 4.32 4.48 2k7xA12 THR 292 HG23 0.11 0.03 0.01 -0.04 1.22 1.33 2k7xA12 PRO 293 HA 0.02 0.10 0.33 -0.51 4.44 4.38 2k7xA12 PRO 293 HB2 -0.46 0.11 0.05 -0.04 2.28 1.95 2k7xA12 PRO 293 HB3 -0.15 0.06 0.10 -0.04 2.02 1.99 2k7xA12 PRO 293 HG2 -0.12 0.02 -0.07 -0.04 2.03 1.81 2k7xA12 PRO 293 HG3 0.01 0.10 0.05 -0.04 2.03 2.14 2k7xA12 PRO 293 HD2 -0.07 0.09 0.16 -0.04 3.68 3.83 2k7xA12 PRO 293 HD3 0.05 0.13 0.12 -0.04 3.65 3.91 2k7xA12 PHE 294 H -0.25 0.14 -0.13 -0.55 8.34 7.55 2k7xA12 PHE 294 HA 0.03 0.11 0.37 -0.75 4.62 4.38 2k7xA12 PHE 294 HB2 0.06 -0.03 -0.00 -0.04 3.15 3.14 2k7xA12 PHE 294 HB3 0.04 0.08 0.01 -0.04 3.06 3.15 2k7xA12 PHE 294 HD2 0.03 -0.00 0.03 -0.04 7.28 7.30 2k7xA12 PHE 294 HE2 0.02 0.01 0.03 -0.04 7.38 7.40 2k7xA12 PHE 294 HZ 0.01 0.00 0.03 -0.04 7.32 7.32 2k7xA12 ASP 295 H 0.21 0.31 -0.47 -0.55 8.40 7.90 2k7xA12 ASP 295 HA 0.19 0.14 0.50 -0.75 4.63 4.71 2k7xA12 ASP 295 HB2 0.26 -0.03 0.09 -0.04 2.71 2.99 2k7xA12 ASP 295 HB3 0.26 0.01 0.14 -0.04 2.70 3.07 2k7xA12 VAL 296 H 0.14 0.42 -0.10 -0.55 8.24 8.16 2k7xA12 VAL 296 HA 0.02 0.05 0.39 -0.75 4.13 3.83 2k7xA12 VAL 296 HB 0.07 0.08 0.10 -0.04 2.12 2.33 2k7xA12 VAL 296 HG13 0.03 0.04 -0.07 -0.04 0.97 0.93 2k7xA12 VAL 296 HG23 0.15 0.02 -0.24 -0.04 0.95 0.84 2k7xA12 VAL 297 H 0.06 0.54 -0.16 -0.55 8.24 8.13 2k7xA12 VAL 297 HA 0.01 0.04 0.35 -0.75 4.13 3.78 2k7xA12 VAL 297 HB 0.11 0.06 0.15 -0.04 2.12 2.40 2k7xA12 VAL 297 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 2k7xA12 VAL 297 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 2k7xA12 ARG 298 H 0.10 0.40 -0.26 -0.55 8.46 8.14 2k7xA12 ARG 298 HA 0.05 0.02 0.28 -0.75 4.34 3.93 2k7xA12 ARG 298 HB2 0.09 0.04 0.14 -0.04 1.90 2.13 2k7xA12 ARG 298 HB3 0.10 0.05 0.10 -0.04 1.80 2.01 2k7xA12 ARG 298 HG2 0.04 0.02 -0.03 -0.04 1.67 1.66 2k7xA12 ARG 298 HG3 0.03 -0.06 -0.00 -0.04 1.67 1.60 2k7xA12 ARG 298 HD2 0.07 0.02 -0.26 -0.04 3.22 3.00 2k7xA12 ARG 298 HD3 0.01 0.02 -0.17 -0.04 3.22 3.04 2k7xA12 GLN 299 H 0.06 0.58 -0.08 -0.55 8.47 8.48 2k7xA12 GLN 299 HA 0.03 0.04 0.45 -0.75 4.36 4.13 2k7xA12 GLN 299 HB2 -0.01 0.07 0.18 -0.04 2.15 2.35 2k7xA12 GLN 299 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.94 2k7xA12 GLN 299 HG2 0.03 -0.02 0.02 -0.04 2.40 2.38 2k7xA12 GLN 299 HG3 0.06 0.11 -0.00 -0.04 2.39 2.52 2k7xA12 GLN 299 HE21 0.04 -0.05 -0.18 -0.04 6.97 6.74 2k7xA12 GLN 299 HE22 -0.81 -0.05 -0.09 -0.04 7.69 6.70 2k7xA12 CYS 300 H 0.01 0.61 -0.11 -0.55 8.50 8.47 2k7xA12 CYS 300 HA -0.01 0.03 0.38 -0.75 4.58 4.23 2k7xA12 CYS 300 HB2 -0.00 0.07 0.12 -0.04 2.97 3.11 2k7xA12 CYS 300 HB3 -0.01 -0.02 0.05 -0.04 2.97 2.95 2k7xA12 SER 301 H 0.02 0.45 -0.24 -0.55 8.46 8.14 2k7xA12 SER 301 HA 0.01 0.02 0.53 -0.75 4.49 4.29 2k7xA12 SER 301 HB2 0.02 0.06 0.08 -0.04 3.95 4.08 2k7xA12 SER 301 HB3 0.01 -0.09 0.07 -0.04 3.93 3.89 2k7xA12 GLY 302 H 0.01 0.34 -0.49 -0.55 8.43 7.75 2k7xA12 GLY 302 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2k7xA12 GLY 302 HA3 0.01 -0.00 0.42 -0.51 4.01 3.93 2k7xA12 VAL 303 H 0.03 0.52 0.04 -0.55 8.24 8.28 2k7xA12 VAL 303 HA 0.02 0.10 0.72 -0.75 4.13 4.22 2k7xA12 VAL 303 HB 0.02 -0.02 -0.01 -0.04 2.12 2.07 2k7xA12 VAL 303 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 2k7xA12 VAL 303 HG23 0.01 0.03 -0.23 -0.04 0.95 0.72 2k7xA12 THR 304 H 0.03 0.10 0.06 -0.55 8.28 7.92 2k7xA12 THR 304 HA 0.08 0.04 0.32 -0.75 4.39 4.08 2k7xA12 THR 304 HB 0.08 0.06 0.03 -0.04 4.32 4.45 2k7xA12 THR 304 HG23 0.04 0.01 0.00 -0.04 1.22 1.24 2k7xA12 PHE 305 H 0.22 0.09 0.13 -0.55 8.34 8.22 2k7xA12 PHE 305 HA 0.04 0.08 0.59 -0.75 4.62 4.58 2k7xA12 PHE 305 HB2 0.06 0.02 0.12 -0.04 3.15 3.31 2k7xA12 PHE 305 HB3 0.04 -0.01 0.12 -0.04 3.06 3.17 2k7xA12 PHE 305 HD2 0.05 0.01 -0.07 -0.04 7.28 7.23 2k7xA12 PHE 305 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.34 2k7xA12 PHE 305 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2k7xA12 GLN 306 H -0.68 0.28 0.07 -0.55 8.47 7.60 2k7xA12 GLN 306 HA -0.30 0.10 0.23 -0.75 4.36 3.63 2k7xA12 GLN 306 HB2 -0.08 0.14 -0.13 -0.04 2.15 2.03 2k7xA12 GLN 306 HB3 -0.12 0.05 -0.13 -0.04 2.02 1.77 2k7xA12 GLN 306 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.29 2k7xA12 GLN 306 HG3 -0.11 -0.03 0.01 -0.04 2.39 2.23 2k7xA12 GLN 306 HE21 -0.14 -0.03 0.03 -0.04 6.97 6.79 2k7xA12 GLN 306 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.60