============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 18.280 5.242 3.182 -99.200 -91.000 TRP 11 1.040 11.108 0.805 -5.989 -99.200 -91.000 TRP6 11 1.020 8.803 1.349 -5.756 -99.200 -91.000 PHE 22 1.000 14.939 -12.001 6.266 -99.200 -91.000 HIS 24 0.900 6.277 -7.519 5.967 -99.200 -91.000 TRP 25 1.040 5.578 -1.424 0.016 -99.200 -91.000 TRP6 25 1.020 5.305 0.818 0.691 -99.200 -91.000 PHE 40 1.000 16.083 -4.240 7.349 -99.200 -91.000 TYR 48 0.840 19.126 -4.232 -0.932 -99.200 -91.000 PHE 49 1.000 22.174 0.520 2.808 -99.200 -91.000 HIS 51 0.900 31.275 -0.121 7.144 -99.200 -91.000 PHE 54 1.000 16.858 -1.125 12.317 -99.200 -91.000 PHE 57 1.000 16.800 0.761 6.603 -99.200 -91.000 TYR 64 0.840 17.179 10.510 1.907 -99.200 -91.000 TRP 66 1.040 10.470 6.947 4.262 -99.200 -91.000 TRP6 66 1.020 8.649 5.520 3.770 -99.200 -91.000 HIS 67 0.900 8.128 11.725 10.352 -99.200 -91.000 TRP 76 1.040 13.047 -1.196 14.990 -99.200 -91.000 TRP6 76 1.020 13.792 0.969 15.583 -99.200 -91.000 PHE 78 1.000 11.441 2.683 10.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htsB1 MET 192 HA -0.05 -0.03 0.14 -0.75 4.52 3.82 3htsB1 MET 192 HB2 -0.09 0.04 -0.01 -0.04 2.15 2.05 3htsB1 MET 192 HB3 -0.10 -0.29 0.14 -0.04 2.03 1.74 3htsB1 MET 192 HG2 -0.12 0.04 0.03 -0.04 2.63 2.54 3htsB1 MET 192 HG3 -0.26 0.02 0.01 -0.04 2.56 2.30 3htsB1 MET 192 HE3 -0.13 -0.04 0.04 -0.04 2.10 1.93 3htsB1 ALA 193 H -0.05 0.05 0.11 -0.55 8.40 7.95 3htsB1 ALA 193 HA -0.01 0.20 0.76 -0.75 4.34 4.53 3htsB1 ALA 193 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.39 3htsB1 ARG 194 H -0.04 -0.04 -0.06 -0.55 8.46 7.76 3htsB1 ARG 194 HA 0.01 0.09 0.42 -0.75 4.34 4.10 3htsB1 ARG 194 HB2 -0.03 0.02 -0.12 -0.04 1.90 1.73 3htsB1 ARG 194 HB3 0.00 0.02 0.06 -0.04 1.80 1.84 3htsB1 ARG 194 HG2 -0.04 -0.02 0.01 -0.04 1.67 1.58 3htsB1 ARG 194 HG3 -0.09 -0.06 0.05 -0.04 1.67 1.52 3htsB1 ARG 194 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.09 3htsB1 ARG 194 HD3 -0.13 0.03 -0.05 -0.04 3.22 3.03 3htsB1 PRO 195 HA 0.04 0.11 0.41 -0.51 4.44 4.49 3htsB1 PRO 195 HB2 -0.21 -0.17 0.03 -0.04 2.28 1.88 3htsB1 PRO 195 HB3 0.15 0.07 0.13 -0.04 2.02 2.33 3htsB1 PRO 195 HG2 0.14 0.06 0.09 -0.04 2.03 2.29 3htsB1 PRO 195 HG3 0.17 0.10 0.11 -0.04 2.03 2.37 3htsB1 PRO 195 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 3htsB1 PRO 195 HD3 0.05 0.18 0.22 -0.04 3.65 4.06 3htsB1 ALA 196 H 0.04 0.17 0.17 -0.55 8.40 8.23 3htsB1 ALA 196 HA -0.00 0.16 0.34 -0.75 4.34 4.08 3htsB1 ALA 196 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 3htsB1 PHE 197 H 0.10 0.10 -0.16 -0.55 8.34 7.82 3htsB1 PHE 197 HA 0.04 0.09 0.32 -0.75 4.62 4.32 3htsB1 PHE 197 HB2 0.05 0.01 0.07 -0.04 3.15 3.24 3htsB1 PHE 197 HB3 -0.46 -0.01 0.02 -0.04 3.06 2.57 3htsB1 PHE 197 HD2 -0.07 0.02 -0.18 -0.04 7.28 7.01 3htsB1 PHE 197 HE2 -0.20 0.01 -0.12 -0.04 7.38 7.02 3htsB1 PHE 197 HZ -0.80 0.04 -0.05 -0.04 7.32 6.47 3htsB1 VAL 198 H -0.18 0.11 -0.36 -0.55 8.24 7.26 3htsB1 VAL 198 HA -0.08 0.02 0.32 -0.75 4.13 3.64 3htsB1 VAL 198 HB -0.07 0.17 0.02 -0.04 2.12 2.20 3htsB1 VAL 198 HG13 0.12 -0.00 -0.09 -0.04 0.97 0.95 3htsB1 VAL 198 HG23 -0.26 -0.01 0.02 -0.04 0.95 0.65 3htsB1 ASN 199 H -0.05 0.42 -0.27 -0.55 8.53 8.08 3htsB1 ASN 199 HA 0.05 0.01 0.44 -0.75 4.76 4.50 3htsB1 ASN 199 HB2 -0.02 0.07 0.10 -0.04 2.88 2.99 3htsB1 ASN 199 HB3 0.02 -0.02 -0.00 -0.04 2.79 2.75 3htsB1 ASN 199 HD21 -0.03 0.14 -0.27 -0.04 7.03 6.83 3htsB1 ASN 199 HD22 -0.01 -0.13 -0.22 -0.04 7.74 7.34 3htsB1 LYS 200 H -0.13 0.58 -0.12 -0.55 8.42 8.20 3htsB1 LYS 200 HA -0.12 0.02 0.35 -0.75 4.32 3.81 3htsB1 LYS 200 HB2 -0.33 0.14 0.18 -0.04 1.87 1.82 3htsB1 LYS 200 HB3 -0.36 -0.05 -0.09 -0.04 1.79 1.25 3htsB1 LYS 200 HG2 -0.22 0.03 0.03 -0.04 1.46 1.26 3htsB1 LYS 200 HG3 -0.14 0.01 0.04 -0.04 1.46 1.32 3htsB1 LYS 200 HD2 -0.11 -0.09 -0.05 -0.04 1.69 1.40 3htsB1 LYS 200 HD3 -1.02 -0.00 -0.04 -0.04 1.68 0.58 3htsB1 LYS 200 HE2 -0.28 0.01 0.02 -0.04 2.99 2.70 3htsB1 LYS 200 HE3 -0.22 0.06 0.03 -0.04 2.99 2.81 3htsB1 LEU 201 H -0.34 0.57 -0.11 -0.55 8.37 7.94 3htsB1 LEU 201 HA -0.23 -0.02 0.38 -0.75 4.35 3.72 3htsB1 LEU 201 HB2 -0.49 -0.01 0.04 -0.04 1.64 1.14 3htsB1 LEU 201 HB3 -0.17 0.13 0.09 -0.04 1.64 1.64 3htsB1 LEU 201 HG -0.32 0.01 -0.26 -0.04 1.64 1.03 3htsB1 LEU 201 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.44 3htsB1 LEU 201 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.07 3htsB1 TRP 202 H 0.15 0.53 -0.25 -0.55 7.97 7.86 3htsB1 TRP 202 HA 0.03 -0.02 0.36 -0.75 4.62 4.23 3htsB1 TRP 202 HB2 0.05 -0.01 0.08 -0.04 3.23 3.31 3htsB1 TRP 202 HB3 -0.01 0.21 0.17 -0.04 3.23 3.56 3htsB1 TRP 202 HD1 0.03 0.03 -0.20 -0.04 7.22 7.04 3htsB1 TRP 202 HE1 0.06 -0.01 -0.08 -0.04 10.20 10.13 3htsB1 TRP 202 HE3 0.25 0.00 -0.03 -0.04 7.59 7.77 3htsB1 TRP 202 HZ2 0.07 -0.01 -0.02 -0.04 7.44 7.44 3htsB1 TRP 202 HZ3 0.23 0.01 -0.03 -0.04 7.13 7.30 3htsB1 TRP 202 HH2 0.07 -0.00 -0.02 -0.04 7.19 7.20 3htsB1 SER 203 H 0.11 0.57 -0.11 -0.55 8.46 8.49 3htsB1 SER 203 HA 0.02 -0.02 0.37 -0.75 4.49 4.11 3htsB1 SER 203 HB2 -0.05 0.13 0.09 -0.04 3.95 4.08 3htsB1 SER 203 HB3 0.15 -0.06 -0.02 -0.04 3.93 3.96 3htsB1 MET 204 H -0.29 0.58 -0.24 -0.55 8.47 7.97 3htsB1 MET 204 HA -0.22 -0.00 0.45 -0.75 4.52 4.00 3htsB1 MET 204 HB2 -0.34 0.16 0.22 -0.04 2.15 2.15 3htsB1 MET 204 HB3 -0.18 -0.02 0.00 -0.04 2.03 1.79 3htsB1 MET 204 HG2 -0.13 -0.04 -0.05 -0.04 2.63 2.36 3htsB1 MET 204 HG3 -1.04 0.01 -0.06 -0.04 2.56 1.44 3htsB1 MET 204 HE3 -0.04 -0.01 -0.18 -0.04 2.10 1.82 3htsB1 VAL 205 H -0.25 0.60 -0.02 -0.55 8.24 8.02 3htsB1 VAL 205 HA -0.15 0.14 0.35 -0.75 4.13 3.72 3htsB1 VAL 205 HB -0.62 -0.12 -0.06 -0.04 2.12 1.28 3htsB1 VAL 205 HG13 -0.45 0.10 -0.06 -0.04 0.97 0.52 3htsB1 VAL 205 HG23 -0.41 0.02 -0.22 -0.04 0.95 0.29 3htsB1 ASN 206 H -0.28 0.35 -0.48 -0.55 8.53 7.57 3htsB1 ASN 206 HA -0.10 0.15 0.93 -0.75 4.76 4.98 3htsB1 ASN 206 HB2 -0.64 0.17 0.06 -0.04 2.88 2.43 3htsB1 ASN 206 HB3 -0.30 -0.11 0.09 -0.04 2.79 2.44 3htsB1 ASN 206 HD21 -0.33 -0.04 -0.04 -0.04 7.03 6.58 3htsB1 ASN 206 HD22 -0.19 -0.02 0.05 -0.04 7.74 7.54 3htsB1 ASP 207 H -0.06 0.44 -0.19 -0.55 8.40 8.04 3htsB1 ASP 207 HA 0.01 0.02 0.75 -0.75 4.63 4.66 3htsB1 ASP 207 HB2 0.05 0.11 0.17 -0.04 2.71 3.00 3htsB1 ASP 207 HB3 0.07 0.11 0.29 -0.04 2.70 3.13 3htsB1 LYS 208 H 0.01 0.24 0.18 -0.55 8.42 8.30 3htsB1 LYS 208 HA 0.01 0.10 0.31 -0.75 4.32 3.99 3htsB1 LYS 208 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 3htsB1 LYS 208 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 3htsB1 LYS 208 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.46 3htsB1 LYS 208 HG3 0.00 0.04 0.08 -0.04 1.46 1.55 3htsB1 LYS 208 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 3htsB1 LYS 208 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 3htsB1 LYS 208 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 3htsB1 LYS 208 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 3htsB1 SER 209 H 0.03 0.08 -0.39 -0.55 8.46 7.64 3htsB1 SER 209 HA 0.02 0.07 0.45 -0.75 4.49 4.28 3htsB1 SER 209 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 3htsB1 SER 209 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 3htsB1 ASN 210 H 0.07 0.72 -0.17 -0.55 8.53 8.60 3htsB1 ASN 210 HA 0.24 0.09 0.77 -0.75 4.76 5.12 3htsB1 ASN 210 HB2 0.10 0.34 0.10 -0.04 2.88 3.38 3htsB1 ASN 210 HB3 0.21 -0.16 0.13 -0.04 2.79 2.93 3htsB1 ASN 210 HD21 0.30 -0.09 0.05 -0.04 7.03 7.25 3htsB1 ASN 210 HD22 0.08 0.51 0.31 -0.04 7.74 8.60 3htsB1 GLU 211 H 0.02 0.31 -0.24 -0.55 8.60 8.15 3htsB1 GLU 211 HA 0.06 0.18 0.33 -0.75 4.29 4.11 3htsB1 GLU 211 HB2 -0.01 0.34 0.25 -0.04 2.09 2.62 3htsB1 GLU 211 HB3 -0.07 -0.08 -0.00 -0.04 1.99 1.80 3htsB1 GLU 211 HG2 -0.08 -0.05 -0.06 -0.04 2.34 2.11 3htsB1 GLU 211 HG3 0.01 0.02 0.09 -0.04 2.34 2.41 3htsB1 LYS 212 H -0.29 0.13 -0.36 -0.55 8.42 7.35 3htsB1 LYS 212 HA -0.14 0.11 0.55 -0.75 4.32 4.09 3htsB1 LYS 212 HB2 -0.32 -0.01 0.04 -0.04 1.87 1.54 3htsB1 LYS 212 HB3 -1.02 0.03 -0.01 -0.04 1.79 0.75 3htsB1 LYS 212 HG2 -0.41 -0.02 -0.11 -0.04 1.46 0.89 3htsB1 LYS 212 HG3 -0.18 -0.02 0.07 -0.04 1.46 1.29 3htsB1 LYS 212 HD2 -0.19 0.00 -0.01 -0.04 1.69 1.45 3htsB1 LYS 212 HD3 -0.49 0.02 -0.05 -0.04 1.68 1.12 3htsB1 LYS 212 HE2 0.13 -0.02 -0.03 -0.04 2.99 3.03 3htsB1 LYS 212 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3htsB1 PHE 213 H -0.09 0.64 -0.07 -0.55 8.34 8.27 3htsB1 PHE 213 HA 0.12 0.06 0.90 -0.75 4.62 4.95 3htsB1 PHE 213 HB2 0.20 0.13 0.06 -0.04 3.15 3.50 3htsB1 PHE 213 HB3 0.26 -0.16 0.01 -0.04 3.06 3.12 3htsB1 PHE 213 HD2 0.07 0.03 -0.09 -0.04 7.28 7.25 3htsB1 PHE 213 HE2 0.02 0.03 -0.05 -0.04 7.38 7.35 3htsB1 PHE 213 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3htsB1 ILE 214 H 0.20 0.53 0.07 -0.55 8.25 8.51 3htsB1 ILE 214 HA -0.16 0.32 0.84 -0.75 4.18 4.42 3htsB1 ILE 214 HB -0.02 -0.06 -0.11 -0.04 1.89 1.65 3htsB1 ILE 214 HG12 -0.18 -0.01 -0.35 -0.04 1.49 0.91 3htsB1 ILE 214 HG13 -0.24 0.11 -0.06 -0.04 1.21 0.98 3htsB1 ILE 214 HG23 0.19 -0.01 -0.12 -0.04 0.93 0.95 3htsB1 ILE 214 HD13 -0.17 -0.03 -0.15 -0.04 0.88 0.48 3htsB1 HIS 215 H -0.48 0.51 0.30 -0.55 8.41 8.19 3htsB1 HIS 215 HA -0.08 0.16 0.63 -0.75 4.63 4.59 3htsB1 HIS 215 HB2 0.05 -0.00 0.16 -0.04 3.26 3.43 3htsB1 HIS 215 HB3 0.00 0.14 0.05 -0.04 3.20 3.35 3htsB1 HIS 215 HD2 -0.02 0.25 -0.26 -0.04 6.97 6.90 3htsB1 HIS 215 HE1 0.03 -0.12 -0.06 -0.04 7.75 7.55 3htsB1 TRP 216 H 0.29 0.17 0.20 -0.55 7.97 8.08 3htsB1 TRP 216 HA 0.06 0.22 0.70 -0.75 4.62 4.85 3htsB1 TRP 216 HB2 0.04 -0.02 0.14 -0.04 3.23 3.35 3htsB1 TRP 216 HB3 0.06 0.02 0.09 -0.04 3.23 3.37 3htsB1 TRP 216 HD1 -0.09 0.10 0.03 -0.04 7.22 7.22 3htsB1 TRP 216 HE1 -0.28 -0.00 -0.11 -0.04 10.20 9.76 3htsB1 TRP 216 HE3 0.13 0.05 -0.03 -0.04 7.59 7.70 3htsB1 TRP 216 HZ2 0.22 -0.03 -0.08 -0.04 7.44 7.51 3htsB1 TRP 216 HZ3 0.28 0.04 -0.30 -0.04 7.13 7.11 3htsB1 TRP 216 HH2 0.43 -0.02 -0.09 -0.04 7.19 7.46 3htsB1 SER 217 H 0.49 0.34 0.17 -0.55 8.46 8.91 3htsB1 SER 217 HA 0.23 0.18 0.58 -0.75 4.49 4.72 3htsB1 SER 217 HB2 0.15 0.04 0.04 -0.04 3.95 4.14 3htsB1 SER 217 HB3 0.20 0.06 -0.07 -0.04 3.93 4.08 3htsB1 THR 218 H 0.13 0.16 0.11 -0.55 8.28 8.13 3htsB1 THR 218 HA 0.08 0.14 0.33 -0.75 4.39 4.18 3htsB1 THR 218 HB 0.04 0.06 0.02 -0.04 4.32 4.40 3htsB1 THR 218 HG23 0.05 0.02 0.08 -0.04 1.22 1.33 3htsB1 SER 219 H 0.08 0.05 -0.15 -0.55 8.46 7.89 3htsB1 SER 219 HA 0.03 0.15 0.44 -0.75 4.49 4.36 3htsB1 SER 219 HB2 0.04 0.08 0.13 -0.04 3.95 4.17 3htsB1 SER 219 HB3 0.04 0.02 0.07 -0.04 3.93 4.02 3htsB1 GLY 220 H 0.09 0.55 -0.96 -0.55 8.43 7.57 3htsB1 GLY 220 HA2 0.08 0.05 0.27 -0.51 4.01 3.90 3htsB1 GLY 220 HA3 -0.09 0.02 0.31 -0.51 4.01 3.74 3htsB1 GLU 221 H 0.19 -0.17 -0.50 -0.55 8.60 7.57 3htsB1 GLU 221 HA 0.15 0.23 0.64 -0.75 4.29 4.55 3htsB1 GLU 221 HB2 0.16 -0.17 -0.02 -0.04 2.09 2.01 3htsB1 GLU 221 HB3 0.13 0.03 -0.06 -0.04 1.99 2.05 3htsB1 GLU 221 HG2 0.07 0.12 -0.06 -0.04 2.34 2.43 3htsB1 GLU 221 HG3 0.08 -0.09 -0.23 -0.04 2.34 2.06 3htsB1 SER 222 H 0.34 -0.12 0.04 -0.55 8.46 8.18 3htsB1 SER 222 HA 0.55 0.26 0.87 -0.75 4.49 5.41 3htsB1 SER 222 HB2 0.26 0.28 0.27 -0.04 3.95 4.72 3htsB1 SER 222 HB3 0.27 0.01 -0.09 -0.04 3.93 4.08 3htsB1 ILE 223 H 0.16 0.66 0.34 -0.55 8.25 8.85 3htsB1 ILE 223 HA -0.26 0.26 0.93 -0.75 4.18 4.36 3htsB1 ILE 223 HB -0.28 -0.04 0.09 -0.04 1.89 1.62 3htsB1 ILE 223 HG12 -1.22 0.05 -0.15 -0.04 1.49 0.13 3htsB1 ILE 223 HG13 -0.97 -0.04 -0.41 -0.04 1.21 -0.25 3htsB1 ILE 223 HG23 -0.31 -0.00 -0.24 -0.04 0.93 0.33 3htsB1 ILE 223 HD13 -1.02 -0.00 -0.15 -0.04 0.88 -0.33 3htsB1 VAL 224 H -0.21 0.85 0.29 -0.55 8.24 8.61 3htsB1 VAL 224 HA -0.06 0.19 1.23 -0.75 4.13 4.73 3htsB1 VAL 224 HB -0.32 0.04 -0.01 -0.04 2.12 1.80 3htsB1 VAL 224 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 3htsB1 VAL 224 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.73 3htsB1 VAL 225 H -0.02 0.88 0.28 -0.55 8.24 8.83 3htsB1 VAL 225 HA -0.15 0.41 0.93 -0.75 4.13 4.57 3htsB1 VAL 225 HB 0.13 -0.04 0.19 -0.04 2.12 2.36 3htsB1 VAL 225 HG13 -0.10 -0.01 -0.15 -0.04 0.97 0.67 3htsB1 VAL 225 HG23 -0.45 0.00 -0.11 -0.04 0.95 0.35 3htsB1 PRO 226 HA 0.05 -0.00 0.45 -0.51 4.44 4.42 3htsB1 PRO 226 HB2 0.11 0.03 0.07 -0.04 2.28 2.45 3htsB1 PRO 226 HB3 0.09 -0.01 0.06 -0.04 2.02 2.12 3htsB1 PRO 226 HG2 0.24 0.18 -0.05 -0.04 2.03 2.37 3htsB1 PRO 226 HG3 0.16 -0.03 -0.06 -0.04 2.03 2.07 3htsB1 PRO 226 HD2 0.03 0.34 0.01 -0.04 3.68 4.03 3htsB1 PRO 226 HD3 -0.26 0.22 -0.41 -0.04 3.65 3.16 3htsB1 ASN 227 H 0.12 0.26 -0.14 -0.55 8.53 8.22 3htsB1 ASN 227 HA 0.08 0.27 0.90 -0.75 4.76 5.25 3htsB1 ASN 227 HB2 0.09 0.10 -0.11 -0.04 2.88 2.91 3htsB1 ASN 227 HB3 0.14 -0.03 0.17 -0.04 2.79 3.03 3htsB1 ASN 227 HD21 0.03 -0.01 0.02 -0.04 7.03 7.03 3htsB1 ASN 227 HD22 0.05 0.11 0.01 -0.04 7.74 7.87 3htsB1 ARG 228 H 0.07 0.98 0.32 -0.55 8.46 9.27 3htsB1 ARG 228 HA -0.23 0.04 0.41 -0.75 4.34 3.81 3htsB1 ARG 228 HB2 -0.44 0.13 0.13 -0.04 1.90 1.68 3htsB1 ARG 228 HB3 -0.10 -0.01 0.25 -0.04 1.80 1.90 3htsB1 ARG 228 HG2 -0.47 -0.05 -0.22 -0.04 1.67 0.88 3htsB1 ARG 228 HG3 -1.76 -0.08 0.02 -0.04 1.67 -0.19 3htsB1 ARG 228 HD2 -0.63 -0.12 -0.02 -0.04 3.22 2.41 3htsB1 ARG 228 HD3 -1.85 0.02 -0.01 -0.04 3.22 1.34 3htsB1 GLU 229 H -0.04 0.13 -0.12 -0.55 8.60 8.03 3htsB1 GLU 229 HA -0.08 0.06 0.38 -0.75 4.29 3.90 3htsB1 GLU 229 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 3htsB1 GLU 229 HB3 -0.02 0.07 -0.08 -0.04 1.99 1.91 3htsB1 GLU 229 HG2 -0.01 0.05 0.02 -0.04 2.34 2.35 3htsB1 GLU 229 HG3 -0.04 0.02 0.04 -0.04 2.34 2.32 3htsB1 ARG 230 H 0.02 0.14 -0.15 -0.55 8.46 7.93 3htsB1 ARG 230 HA -0.10 0.06 0.48 -0.75 4.34 4.03 3htsB1 ARG 230 HB2 0.20 0.12 0.14 -0.04 1.90 2.32 3htsB1 ARG 230 HB3 0.13 0.03 -0.01 -0.04 1.80 1.92 3htsB1 ARG 230 HG2 0.07 0.01 0.03 -0.04 1.67 1.74 3htsB1 ARG 230 HG3 0.08 -0.08 0.05 -0.04 1.67 1.68 3htsB1 ARG 230 HD2 0.28 0.08 0.01 -0.04 3.22 3.55 3htsB1 ARG 230 HD3 0.27 0.02 -0.00 -0.04 3.22 3.46 3htsB1 PHE 231 H 0.14 0.54 -0.06 -0.55 8.34 8.40 3htsB1 PHE 231 HA -0.18 0.01 0.45 -0.75 4.62 4.14 3htsB1 PHE 231 HB2 0.05 0.16 0.10 -0.04 3.15 3.42 3htsB1 PHE 231 HB3 -0.08 0.06 0.17 -0.04 3.06 3.16 3htsB1 PHE 231 HD2 0.05 0.01 -0.14 -0.04 7.28 7.16 3htsB1 PHE 231 HE2 -0.48 -0.00 -0.11 -0.04 7.38 6.75 3htsB1 PHE 231 HZ -1.09 0.01 -0.12 -0.04 7.32 6.08 3htsB1 VAL 232 H -0.05 0.65 -0.05 -0.55 8.24 8.24 3htsB1 VAL 232 HA -0.31 -0.06 0.44 -0.75 4.13 3.44 3htsB1 VAL 232 HB -0.09 0.11 0.14 -0.04 2.12 2.23 3htsB1 VAL 232 HG13 -0.07 -0.02 -0.18 -0.04 0.97 0.65 3htsB1 VAL 232 HG23 0.04 -0.02 0.01 -0.04 0.95 0.94 3htsB1 GLN 233 H -0.18 0.40 -0.22 -0.55 8.47 7.93 3htsB1 GLN 233 HA -0.14 0.01 0.48 -0.75 4.36 3.96 3htsB1 GLN 233 HB2 -0.14 0.15 0.25 -0.04 2.15 2.37 3htsB1 GLN 233 HB3 -0.22 0.01 0.17 -0.04 2.02 1.94 3htsB1 GLN 233 HG2 -0.11 0.01 -0.03 -0.04 2.40 2.23 3htsB1 GLN 233 HG3 -0.09 -0.03 0.06 -0.04 2.39 2.29 3htsB1 GLN 233 HE21 -0.04 -0.05 -0.02 -0.04 6.97 6.82 3htsB1 GLN 233 HE22 -0.10 0.03 0.04 -0.04 7.69 7.62 3htsB1 GLU 234 H -0.45 0.62 0.08 -0.55 8.60 8.30 3htsB1 GLU 234 HA -0.24 0.13 0.59 -0.75 4.29 4.02 3htsB1 GLU 234 HB2 -1.24 -0.01 -0.02 -0.04 2.09 0.78 3htsB1 GLU 234 HB3 -0.35 -0.02 0.06 -0.04 1.99 1.63 3htsB1 GLU 234 HG2 -0.68 0.33 0.23 -0.04 2.34 2.17 3htsB1 GLU 234 HG3 -1.44 -0.07 0.01 -0.04 2.34 0.80 3htsB1 VAL 235 H -0.48 0.45 0.08 -0.55 8.24 7.73 3htsB1 VAL 235 HA -0.07 0.21 0.94 -0.75 4.13 4.46 3htsB1 VAL 235 HB -0.85 0.04 0.15 -0.04 2.12 1.42 3htsB1 VAL 235 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 3htsB1 VAL 235 HG23 0.21 -0.01 -0.01 -0.04 0.95 1.10 3htsB1 LEU 236 H -0.60 0.36 0.09 -0.55 8.37 7.68 3htsB1 LEU 236 HA 0.00 -0.02 0.22 -0.75 4.35 3.80 3htsB1 LEU 236 HB2 -0.25 0.25 0.16 -0.04 1.64 1.76 3htsB1 LEU 236 HB3 -0.08 -0.07 -0.02 -0.04 1.64 1.43 3htsB1 LEU 236 HG -0.98 0.06 -0.06 -0.04 1.64 0.62 3htsB1 LEU 236 HD13 -0.16 -0.05 -0.14 -0.04 0.93 0.55 3htsB1 LEU 236 HD23 -0.55 -0.00 -0.07 -0.04 0.89 0.23 3htsB1 PRO 237 HA 0.01 0.17 0.38 -0.51 4.44 4.49 3htsB1 PRO 237 HB2 -0.09 0.05 -0.07 -0.04 2.28 2.12 3htsB1 PRO 237 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 3htsB1 PRO 237 HG2 -0.11 0.28 0.09 -0.04 2.03 2.26 3htsB1 PRO 237 HG3 -0.08 -0.10 0.06 -0.04 2.03 1.87 3htsB1 PRO 237 HD2 -0.17 0.07 -0.65 -0.04 3.68 2.89 3htsB1 PRO 237 HD3 -0.17 0.25 -0.00 -0.04 3.65 3.68 3htsB1 LYS 238 H -0.13 0.54 -0.40 -0.55 8.42 7.88 3htsB1 LYS 238 HA -0.25 0.05 0.45 -0.75 4.32 3.82 3htsB1 LYS 238 HB2 -0.76 0.08 0.04 -0.04 1.87 1.19 3htsB1 LYS 238 HB3 -0.64 -0.08 0.08 -0.04 1.79 1.11 3htsB1 LYS 238 HG2 -0.18 -0.09 0.03 -0.04 1.46 1.18 3htsB1 LYS 238 HG3 -0.16 0.04 0.02 -0.04 1.46 1.33 3htsB1 LYS 238 HD2 -0.03 0.18 0.18 -0.04 1.69 1.98 3htsB1 LYS 238 HD3 -0.10 -0.05 0.04 -0.04 1.68 1.53 3htsB1 LYS 238 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.84 3htsB1 LYS 238 HE3 0.02 0.04 0.00 -0.04 2.99 3.00 3htsB1 TYR 239 H -0.03 0.43 -0.26 -0.55 8.29 7.88 3htsB1 TYR 239 HA -0.28 0.19 0.96 -0.75 4.56 4.67 3htsB1 TYR 239 HB2 -0.31 0.01 -0.02 -0.04 3.06 2.70 3htsB1 TYR 239 HB3 -0.74 -0.09 0.01 -0.04 2.98 2.12 3htsB1 TYR 239 HD2 -0.15 0.07 -0.09 -0.04 7.15 6.94 3htsB1 TYR 239 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.66 3htsB1 PHE 240 H 0.14 0.55 0.10 -0.55 8.34 8.57 3htsB1 PHE 240 HA 0.04 0.15 0.90 -0.75 4.62 4.96 3htsB1 PHE 240 HB2 0.03 0.08 -0.11 -0.04 3.15 3.12 3htsB1 PHE 240 HB3 0.05 -0.13 0.06 -0.04 3.06 3.01 3htsB1 PHE 240 HD2 0.06 0.05 -0.02 -0.04 7.28 7.32 3htsB1 PHE 240 HE2 0.08 -0.03 -0.08 -0.04 7.38 7.31 3htsB1 PHE 240 HZ -0.16 -0.01 -0.08 -0.04 7.32 7.03 3htsB1 LYS 241 H 0.13 0.11 0.10 -0.55 8.42 8.21 3htsB1 LYS 241 HA 0.08 0.15 0.37 -0.75 4.32 4.16 3htsB1 LYS 241 HB2 0.03 0.02 0.09 -0.04 1.87 1.98 3htsB1 LYS 241 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.76 3htsB1 LYS 241 HG2 0.30 -0.01 -0.14 -0.04 1.46 1.58 3htsB1 LYS 241 HG3 0.09 0.03 0.06 -0.04 1.46 1.60 3htsB1 LYS 241 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3htsB1 LYS 241 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.51 3htsB1 LYS 241 HE2 0.18 -0.01 -0.03 -0.04 2.99 3.09 3htsB1 LYS 241 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 3htsB1 HIS 242 H 0.22 0.05 -0.22 -0.55 8.41 7.92 3htsB1 HIS 242 HA 0.02 0.20 0.83 -0.75 4.63 4.93 3htsB1 HIS 242 HB2 0.04 -0.05 0.03 -0.04 3.26 3.24 3htsB1 HIS 242 HB3 0.01 -0.00 -0.12 -0.04 3.20 3.04 3htsB1 HIS 242 HD2 0.02 0.16 -0.69 -0.04 6.97 6.41 3htsB1 HIS 242 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 3htsB1 SER 243 H 0.02 0.23 0.01 -0.55 8.46 8.17 3htsB1 SER 243 HA -0.02 0.09 0.58 -0.75 4.49 4.38 3htsB1 SER 243 HB2 -0.04 0.00 0.16 -0.04 3.95 4.03 3htsB1 SER 243 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 3htsB1 ASN 244 H -0.07 0.32 -0.02 -0.55 8.53 8.21 3htsB1 ASN 244 HA 0.01 0.15 0.76 -0.75 4.76 4.93 3htsB1 ASN 244 HB2 0.03 0.11 -0.29 -0.04 2.88 2.69 3htsB1 ASN 244 HB3 -0.02 0.01 0.07 -0.04 2.79 2.81 3htsB1 ASN 244 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3htsB1 ASN 244 HD22 0.03 0.08 -0.05 -0.04 7.74 7.76 3htsB1 PHE 245 H 0.13 0.27 0.07 -0.55 8.34 8.27 3htsB1 PHE 245 HA -0.04 0.11 0.41 -0.75 4.62 4.35 3htsB1 PHE 245 HB2 -0.09 0.06 0.11 -0.04 3.15 3.20 3htsB1 PHE 245 HB3 -0.12 0.01 0.06 -0.04 3.06 2.98 3htsB1 PHE 245 HD2 -0.22 0.00 -0.07 -0.04 7.28 6.96 3htsB1 PHE 245 HE2 -1.75 0.05 -0.05 -0.04 7.38 5.59 3htsB1 PHE 245 HZ -0.68 0.04 -0.06 -0.04 7.32 6.58 3htsB1 ALA 246 H 0.06 0.12 -0.16 -0.55 8.40 7.88 3htsB1 ALA 246 HA -0.07 0.10 0.37 -0.75 4.34 3.99 3htsB1 ALA 246 HB3 0.02 0.03 0.03 -0.04 1.41 1.46 3htsB1 SER 247 H -0.05 0.13 -0.32 -0.55 8.46 7.66 3htsB1 SER 247 HA -0.10 0.07 0.45 -0.75 4.49 4.16 3htsB1 SER 247 HB2 -0.07 0.12 0.09 -0.04 3.95 4.05 3htsB1 SER 247 HB3 -0.08 0.03 0.00 -0.04 3.93 3.84 3htsB1 PHE 248 H -0.09 0.29 -0.30 -0.55 8.34 7.69 3htsB1 PHE 248 HA -0.18 0.04 0.41 -0.75 4.62 4.15 3htsB1 PHE 248 HB2 -0.31 0.01 0.07 -0.04 3.15 2.88 3htsB1 PHE 248 HB3 -0.59 0.13 0.21 -0.04 3.06 2.76 3htsB1 PHE 248 HD2 -0.50 -0.00 -0.07 -0.04 7.28 6.67 3htsB1 PHE 248 HE2 -0.29 0.02 -0.12 -0.04 7.38 6.95 3htsB1 PHE 248 HZ -0.20 0.04 -0.11 -0.04 7.32 7.00 3htsB1 VAL 249 H -0.44 0.66 0.03 -0.55 8.24 7.95 3htsB1 VAL 249 HA -0.65 0.01 0.30 -0.75 4.13 3.03 3htsB1 VAL 249 HB -0.23 0.04 0.12 -0.04 2.12 2.01 3htsB1 VAL 249 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.88 3htsB1 VAL 249 HG23 -0.78 0.04 -0.01 -0.04 0.95 0.16 3htsB1 ARG 250 H -0.21 0.62 -0.21 -0.55 8.46 8.11 3htsB1 ARG 250 HA -0.14 -0.00 0.40 -0.75 4.34 3.85 3htsB1 ARG 250 HB2 -0.10 0.02 0.12 -0.04 1.90 1.90 3htsB1 ARG 250 HB3 -0.16 0.09 0.16 -0.04 1.80 1.85 3htsB1 ARG 250 HG2 -0.10 -0.03 -0.02 -0.04 1.67 1.49 3htsB1 ARG 250 HG3 -0.15 -0.01 -0.21 -0.04 1.67 1.26 3htsB1 ARG 250 HD2 -0.10 -0.01 0.09 -0.04 3.22 3.16 3htsB1 ARG 250 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 3htsB1 GLN 251 H -0.38 0.49 -0.22 -0.55 8.47 7.81 3htsB1 GLN 251 HA -0.40 -0.01 0.48 -0.75 4.36 3.68 3htsB1 GLN 251 HB2 -1.07 0.14 0.16 -0.04 2.15 1.34 3htsB1 GLN 251 HB3 -1.87 -0.08 -0.01 -0.04 2.02 0.02 3htsB1 GLN 251 HG2 -0.30 -0.05 0.03 -0.04 2.40 2.03 3htsB1 GLN 251 HG3 -0.30 0.01 0.04 -0.04 2.39 2.09 3htsB1 GLN 251 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.82 3htsB1 GLN 251 HE22 -0.17 0.37 -0.03 -0.04 7.69 7.81 3htsB1 LEU 252 H -0.54 0.58 -0.12 -0.55 8.37 7.75 3htsB1 LEU 252 HA -0.12 -0.01 0.34 -0.75 4.35 3.80 3htsB1 LEU 252 HB2 -0.59 0.13 0.10 -0.04 1.64 1.23 3htsB1 LEU 252 HB3 -0.46 -0.06 -0.15 -0.04 1.64 0.93 3htsB1 LEU 252 HG -1.11 0.12 -0.08 -0.04 1.64 0.53 3htsB1 LEU 252 HD13 -1.63 -0.03 -0.17 -0.04 0.93 -0.94 3htsB1 LEU 252 HD23 -0.87 -0.01 -0.10 -0.04 0.89 -0.13 3htsB1 ASN 253 H -0.21 0.57 -0.16 -0.55 8.53 8.18 3htsB1 ASN 253 HA -0.12 0.28 0.50 -0.75 4.76 4.67 3htsB1 ASN 253 HB2 -0.12 0.16 0.21 -0.04 2.88 3.09 3htsB1 ASN 253 HB3 -0.09 -0.06 -0.01 -0.04 2.79 2.59 3htsB1 ASN 253 HD21 0.07 -0.08 -0.01 -0.04 7.03 6.97 3htsB1 ASN 253 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3htsB1 MET 254 H -0.21 0.53 -0.03 -0.55 8.47 8.21 3htsB1 MET 254 HA -0.23 -0.03 0.44 -0.75 4.52 3.94 3htsB1 MET 254 HB2 -0.32 0.09 0.20 -0.04 2.15 2.08 3htsB1 MET 254 HB3 -0.74 0.06 0.08 -0.04 2.03 1.39 3htsB1 MET 254 HG2 -0.49 -0.02 0.01 -0.04 2.63 2.09 3htsB1 MET 254 HG3 -0.25 -0.02 0.07 -0.04 2.56 2.31 3htsB1 MET 254 HE3 -0.14 0.00 -0.04 -0.04 2.10 1.88 3htsB1 TYR 255 H -0.02 0.52 -0.29 -0.55 8.29 7.94 3htsB1 TYR 255 HA 0.02 0.14 0.91 -0.75 4.56 4.88 3htsB1 TYR 255 HB2 0.24 0.07 0.10 -0.04 3.06 3.43 3htsB1 TYR 255 HB3 0.21 -0.07 0.20 -0.04 2.98 3.28 3htsB1 TYR 255 HD2 -0.09 0.19 -0.01 -0.04 7.15 7.20 3htsB1 TYR 255 HE2 -0.16 -0.02 -0.00 -0.04 6.85 6.62 3htsB1 GLY 256 H -0.04 0.53 -0.35 -0.55 8.43 8.02 3htsB1 GLY 256 HA2 -0.07 0.01 0.34 -0.51 4.01 3.78 3htsB1 GLY 256 HA3 -0.07 -0.04 0.46 -0.51 4.01 3.85 3htsB1 TRP 257 H 0.19 0.57 -0.06 -0.55 7.97 8.13 3htsB1 TRP 257 HA 0.04 0.19 0.82 -0.75 4.62 4.92 3htsB1 TRP 257 HB2 -0.16 -0.01 -0.17 -0.04 3.23 2.85 3htsB1 TRP 257 HB3 -0.02 -0.07 -0.17 -0.04 3.23 2.94 3htsB1 TRP 257 HD1 0.04 0.11 -0.15 -0.04 7.22 7.18 3htsB1 TRP 257 HE1 0.08 -0.02 -0.07 -0.04 10.20 10.15 3htsB1 TRP 257 HE3 0.12 -0.05 -0.56 -0.04 7.59 7.06 3htsB1 TRP 257 HZ2 0.15 0.00 -0.09 -0.04 7.44 7.46 3htsB1 TRP 257 HZ3 0.10 0.04 -0.07 -0.04 7.13 7.16 3htsB1 TRP 257 HH2 0.19 0.05 -0.10 -0.04 7.19 7.28 3htsB1 HIS 258 H 0.40 0.72 0.36 -0.55 8.41 9.35 3htsB1 HIS 258 HA 0.22 0.13 0.88 -0.75 4.63 5.11 3htsB1 HIS 258 HB2 0.13 0.00 -0.00 -0.04 3.26 3.35 3htsB1 HIS 258 HB3 0.11 0.01 0.04 -0.04 3.20 3.32 3htsB1 HIS 258 HD2 0.02 0.08 -0.04 -0.04 6.97 6.98 3htsB1 HIS 258 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.65 3htsB1 LYS 259 H 0.30 0.12 0.13 -0.55 8.42 8.42 3htsB1 LYS 259 HA 0.10 0.20 0.69 -0.75 4.32 4.55 3htsB1 LYS 259 HB2 0.32 -0.03 0.08 -0.04 1.87 2.20 3htsB1 LYS 259 HB3 0.12 -0.03 0.09 -0.04 1.79 1.92 3htsB1 LYS 259 HG2 -0.13 0.05 -0.29 -0.04 1.46 1.06 3htsB1 LYS 259 HG3 -0.29 0.03 0.12 -0.04 1.46 1.28 3htsB1 LYS 259 HD2 0.03 -0.04 -0.00 -0.04 1.69 1.64 3htsB1 LYS 259 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.51 3htsB1 LYS 259 HE2 -0.40 -0.01 -0.02 -0.04 2.99 2.51 3htsB1 LYS 259 HE3 -0.61 0.00 0.07 -0.04 2.99 2.41 3htsB1 VAL 260 H -0.05 0.66 0.35 -0.55 8.24 8.66 3htsB1 VAL 260 HA 0.04 0.07 0.60 -0.75 4.13 4.09 3htsB1 VAL 260 HB -0.00 0.00 0.05 -0.04 2.12 2.13 3htsB1 VAL 260 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.73 3htsB1 VAL 260 HG23 0.10 0.00 -0.13 -0.04 0.95 0.89 3htsB1 GLN 261 H -0.00 0.15 0.05 -0.55 8.47 8.12 3htsB1 GLN 261 HA -0.08 0.14 0.25 -0.75 4.36 3.92 3htsB1 GLN 261 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 3htsB1 GLN 261 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 3htsB1 GLN 261 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.37 3htsB1 GLN 261 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 3htsB1 GLN 261 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 3htsB1 GLN 261 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 3htsB1 ASN 271 HA -0.03 -0.10 0.28 -0.75 4.76 4.16 3htsB1 ASN 271 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.92 3htsB1 ASN 271 HB3 -0.03 -0.02 0.09 -0.04 2.79 2.80 3htsB1 ASN 271 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.92 3htsB1 ASN 271 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 3htsB1 ASN 272 H -0.03 0.10 0.17 -0.55 8.53 8.22 3htsB1 ASN 272 HA -0.02 0.30 1.04 -0.75 4.76 5.33 3htsB1 ASN 272 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 3htsB1 ASN 272 HB3 -0.00 0.12 -0.04 -0.04 2.79 2.83 3htsB1 ASN 272 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3htsB1 ASN 272 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 3htsB1 ASP 273 H 0.02 0.17 0.13 -0.55 8.40 8.17 3htsB1 ASP 273 HA -0.16 0.23 0.67 -0.75 4.63 4.62 3htsB1 ASP 273 HB2 0.28 0.01 0.19 -0.04 2.71 3.14 3htsB1 ASP 273 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 3htsB1 SER 274 H -0.01 0.10 -0.52 -0.55 8.46 7.49 3htsB1 SER 274 HA 0.11 -0.02 0.54 -0.75 4.49 4.37 3htsB1 SER 274 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 3htsB1 SER 274 HB3 0.03 0.16 0.01 -0.04 3.93 4.09 3htsB1 ARG 275 H -0.05 0.08 0.07 -0.55 8.46 8.00 3htsB1 ARG 275 HA 0.13 0.35 0.89 -0.75 4.34 4.95 3htsB1 ARG 275 HB2 0.01 0.11 0.17 -0.04 1.90 2.15 3htsB1 ARG 275 HB3 -0.07 -0.08 0.13 -0.04 1.80 1.74 3htsB1 ARG 275 HG2 -0.06 -0.03 -0.40 -0.04 1.67 1.14 3htsB1 ARG 275 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 3htsB1 ARG 275 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3htsB1 ARG 275 HD3 -0.05 -0.02 -0.09 -0.04 3.22 3.02 3htsB1 TRP 276 H 0.21 0.70 0.29 -0.55 7.97 8.62 3htsB1 TRP 276 HA -0.20 0.14 0.84 -0.75 4.62 4.65 3htsB1 TRP 276 HB2 0.09 -0.01 0.06 -0.04 3.23 3.33 3htsB1 TRP 276 HB3 -0.32 -0.02 -0.08 -0.04 3.23 2.77 3htsB1 TRP 276 HD1 -0.09 0.06 -0.55 -0.04 7.22 6.60 3htsB1 TRP 276 HE1 -0.09 0.45 0.01 -0.04 10.20 10.53 3htsB1 TRP 276 HE3 0.03 -0.00 -0.05 -0.04 7.59 7.53 3htsB1 TRP 276 HZ2 0.16 -0.02 0.01 -0.04 7.44 7.54 3htsB1 TRP 276 HZ3 0.26 -0.01 -0.03 -0.04 7.13 7.30 3htsB1 TRP 276 HH2 0.20 -0.03 -0.02 -0.04 7.19 7.30 3htsB1 GLU 277 H -0.38 0.27 0.20 -0.55 8.60 8.15 3htsB1 GLU 277 HA -0.09 0.29 1.05 -0.75 4.29 4.78 3htsB1 GLU 277 HB2 -0.06 -0.02 -0.13 -0.04 2.09 1.84 3htsB1 GLU 277 HB3 -0.11 0.05 0.12 -0.04 1.99 2.01 3htsB1 GLU 277 HG2 0.03 -0.02 -0.26 -0.04 2.34 2.06 3htsB1 GLU 277 HG3 0.03 0.05 -0.08 -0.04 2.34 2.30 3htsB1 PHE 278 H 0.15 0.70 0.37 -0.55 8.34 9.01 3htsB1 PHE 278 HA 0.20 0.29 1.16 -0.75 4.62 5.53 3htsB1 PHE 278 HB2 -0.06 -0.01 -0.03 -0.04 3.15 3.00 3htsB1 PHE 278 HB3 0.23 0.02 -0.12 -0.04 3.06 3.16 3htsB1 PHE 278 HD2 0.05 0.05 -0.34 -0.04 7.28 7.00 3htsB1 PHE 278 HE2 0.21 0.00 -0.16 -0.04 7.38 7.39 3htsB1 PHE 278 HZ 0.13 -0.02 -0.11 -0.04 7.32 7.28 3htsB1 GLU 279 H 0.48 0.67 0.36 -0.55 8.60 9.57 3htsB1 GLU 279 HA 0.55 0.12 0.87 -0.75 4.29 5.07 3htsB1 GLU 279 HB2 0.20 0.12 0.08 -0.04 2.09 2.45 3htsB1 GLU 279 HB3 0.23 -0.09 -0.17 -0.04 1.99 1.92 3htsB1 GLU 279 HG2 0.21 -0.01 -0.03 -0.04 2.34 2.47 3htsB1 GLU 279 HG3 0.13 0.10 -0.34 -0.04 2.34 2.18 3htsB1 ASN 280 H -0.19 0.23 0.16 -0.55 8.53 8.18 3htsB1 ASN 280 HA -0.35 0.27 1.22 -0.75 4.76 5.15 3htsB1 ASN 280 HB2 -3.06 -0.07 -0.06 -0.04 2.88 -0.34 3htsB1 ASN 280 HB3 -0.78 0.08 -0.03 -0.04 2.79 2.03 3htsB1 ASN 280 HD21 -0.54 0.19 0.02 -0.04 7.03 6.67 3htsB1 ASN 280 HD22 -2.68 -0.07 -0.14 -0.04 7.74 4.81 3htsB1 GLU 281 H -0.09 0.56 0.29 -0.55 8.60 8.81 3htsB1 GLU 281 HA -0.03 0.02 0.42 -0.75 4.29 3.94 3htsB1 GLU 281 HB2 0.11 0.05 0.18 -0.04 2.09 2.39 3htsB1 GLU 281 HB3 -0.02 -0.10 0.24 -0.04 1.99 2.07 3htsB1 GLU 281 HG2 -0.02 0.00 -0.18 -0.04 2.34 2.10 3htsB1 GLU 281 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 3htsB1 ARG 282 H -0.11 0.04 -0.05 -0.55 8.46 7.78 3htsB1 ARG 282 HA -0.04 0.19 0.40 -0.75 4.34 4.13 3htsB1 ARG 282 HB2 -0.03 -0.01 0.02 -0.04 1.90 1.84 3htsB1 ARG 282 HB3 -0.05 0.02 0.06 -0.04 1.80 1.79 3htsB1 ARG 282 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 3htsB1 ARG 282 HG3 -0.02 0.01 0.03 -0.04 1.67 1.64 3htsB1 ARG 282 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3htsB1 ARG 282 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19