============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 15 0.840 -1.910 21.337 41.048 -99.200 -91.000 TRP 17 1.040 6.081 15.547 39.533 -99.200 -91.000 TRP6 17 1.020 6.135 15.587 37.191 -99.200 -91.000 PHE 23 1.000 1.964 6.340 34.239 -99.200 -91.000 TYR 45 0.840 8.958 15.930 26.963 -99.200 -91.000 HIS 51 0.900 19.864 11.135 29.636 -99.200 -91.000 PHE 53 1.000 15.380 6.053 37.353 -99.200 -91.000 TYR 58 0.840 18.407 3.775 40.928 -99.200 -91.000 PHE 93 1.000 15.559 2.940 24.660 -99.200 -91.000 HIS 116 0.900 8.395 26.467 19.575 -99.200 -91.000 HIS 119 0.900 10.536 22.710 13.164 -99.200 -91.000 PHE 136 1.000 3.346 0.088 24.688 -99.200 -91.000 TYR 144 0.840 -3.752 21.251 24.893 -99.200 -91.000 PHE 154 1.000 -2.368 16.744 24.102 -99.200 -91.000 HIS 169 0.900 2.004 -0.340 20.007 -99.200 -91.000 PHE 170 1.000 -3.564 8.426 22.035 -99.200 -91.000 PHE 171 1.000 -2.472 2.880 27.198 -99.200 -91.000 PHE 191 1.000 6.921 -5.658 31.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pt6A1 GLN 142 HA 0.09 -0.07 0.09 -0.75 4.36 3.72 1pt6A1 GLN 142 HB2 0.05 -0.09 -0.04 -0.04 2.15 2.03 1pt6A1 GLN 142 HB3 0.07 0.14 -0.10 -0.04 2.02 2.08 1pt6A1 GLN 142 HG2 0.05 0.19 -0.20 -0.04 2.40 2.39 1pt6A1 GLN 142 HG3 0.05 -0.07 0.02 -0.04 2.39 2.34 1pt6A1 GLN 142 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 1pt6A1 GLN 142 HE22 0.04 0.06 -0.04 -0.04 7.69 7.70 1pt6A1 LEU 143 H 0.12 0.21 0.09 -0.55 8.37 8.25 1pt6A1 LEU 143 HA 0.07 0.26 1.00 -0.75 4.35 4.93 1pt6A1 LEU 143 HB2 0.16 -0.09 0.02 -0.04 1.64 1.69 1pt6A1 LEU 143 HB3 0.04 -0.04 -0.19 -0.04 1.64 1.41 1pt6A1 LEU 143 HG 0.00 0.02 -0.10 -0.04 1.64 1.53 1pt6A1 LEU 143 HD13 0.09 0.08 -0.29 -0.04 0.93 0.77 1pt6A1 LEU 143 HD23 -0.36 0.02 -0.14 -0.04 0.89 0.38 1pt6A1 ASP 144 H 0.11 0.71 0.24 -0.55 8.40 8.92 1pt6A1 ASP 144 HA 0.14 0.13 0.97 -0.75 4.63 5.11 1pt6A1 ASP 144 HB2 0.25 0.13 0.15 -0.04 2.71 3.21 1pt6A1 ASP 144 HB3 0.35 -0.07 -0.05 -0.04 2.70 2.89 1pt6A1 ILE 145 H 0.11 0.81 0.34 -0.55 8.25 8.96 1pt6A1 ILE 145 HA 0.18 0.35 0.97 -0.75 4.18 4.93 1pt6A1 ILE 145 HB 0.07 0.01 0.15 -0.04 1.89 2.08 1pt6A1 ILE 145 HG12 -0.02 0.03 -0.19 -0.04 1.49 1.27 1pt6A1 ILE 145 HG13 0.05 0.00 -0.33 -0.04 1.21 0.90 1pt6A1 ILE 145 HG23 0.03 -0.04 -0.25 -0.04 0.93 0.63 1pt6A1 ILE 145 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1pt6A1 VAL 146 H 0.18 0.73 0.40 -0.55 8.24 9.00 1pt6A1 VAL 146 HA -0.10 0.30 1.07 -0.75 4.13 4.64 1pt6A1 VAL 146 HB -0.24 0.02 0.10 -0.04 2.12 1.95 1pt6A1 VAL 146 HG13 -0.15 -0.05 -0.24 -0.04 0.97 0.49 1pt6A1 VAL 146 HG23 -0.77 -0.01 -0.22 -0.04 0.95 -0.10 1pt6A1 ILE 147 H -0.04 0.56 0.32 -0.55 8.25 8.54 1pt6A1 ILE 147 HA 0.07 0.22 0.96 -0.75 4.18 4.67 1pt6A1 ILE 147 HB -0.01 -0.04 0.18 -0.04 1.89 1.98 1pt6A1 ILE 147 HG12 0.04 0.02 -0.06 -0.04 1.49 1.45 1pt6A1 ILE 147 HG13 0.01 0.03 -0.12 -0.04 1.21 1.09 1pt6A1 ILE 147 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.86 1pt6A1 ILE 147 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1pt6A1 VAL 148 H 0.10 0.80 0.33 -0.55 8.24 8.92 1pt6A1 VAL 148 HA 0.09 0.20 0.85 -0.75 4.13 4.52 1pt6A1 VAL 148 HB 0.12 -0.04 0.14 -0.04 2.12 2.30 1pt6A1 VAL 148 HG13 0.09 -0.03 -0.27 -0.04 0.97 0.72 1pt6A1 VAL 148 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 1pt6A1 LEU 149 H 0.15 0.82 0.38 -0.55 8.37 9.17 1pt6A1 LEU 149 HA 0.10 0.11 0.78 -0.75 4.35 4.58 1pt6A1 LEU 149 HB2 0.10 0.08 0.02 -0.04 1.64 1.80 1pt6A1 LEU 149 HB3 0.15 -0.09 0.12 -0.04 1.64 1.78 1pt6A1 LEU 149 HG 0.13 0.04 -0.10 -0.04 1.64 1.67 1pt6A1 LEU 149 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 1pt6A1 LEU 149 HD23 0.11 0.00 -0.11 -0.04 0.89 0.85 1pt6A1 ASP 150 H -0.02 0.72 0.43 -0.55 8.40 8.99 1pt6A1 ASP 150 HA -1.10 0.07 0.72 -0.75 4.63 3.57 1pt6A1 ASP 150 HB2 -0.10 0.11 0.38 -0.04 2.71 3.05 1pt6A1 ASP 150 HB3 -0.03 0.00 0.32 -0.04 2.70 2.95 1pt6A1 GLY 151 H -0.29 0.66 0.44 -0.55 8.43 8.69 1pt6A1 GLY 151 HA2 0.05 0.20 0.82 -0.51 4.01 4.57 1pt6A1 GLY 151 HA3 -0.16 -0.04 0.37 -0.51 4.01 3.68 1pt6A1 SER 152 H -0.07 -0.01 -0.12 -0.55 8.46 7.70 1pt6A1 SER 152 HA -0.06 0.08 -0.12 -0.75 4.49 3.64 1pt6A1 SER 152 HB2 -0.01 0.17 -0.04 -0.04 3.95 4.03 1pt6A1 SER 152 HB3 -0.04 0.01 -0.04 -0.04 3.93 3.82 1pt6A1 ASN 153 H -0.03 0.45 0.20 -0.55 8.53 8.61 1pt6A1 ASN 153 HA -0.03 0.13 0.34 -0.75 4.76 4.45 1pt6A1 ASN 153 HB2 -0.02 0.03 0.05 -0.04 2.88 2.89 1pt6A1 ASN 153 HB3 -0.03 0.06 0.04 -0.04 2.79 2.83 1pt6A1 ASN 153 HD21 -0.03 -0.08 -0.09 -0.04 7.03 6.79 1pt6A1 ASN 153 HD22 -0.03 0.10 -0.12 -0.04 7.74 7.65 1pt6A1 SER 154 H 0.01 0.02 -0.31 -0.55 8.46 7.64 1pt6A1 SER 154 HA 0.03 0.11 0.37 -0.75 4.49 4.24 1pt6A1 SER 154 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 1pt6A1 SER 154 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 1pt6A1 ILE 155 H 0.10 0.39 -0.47 -0.55 8.25 7.72 1pt6A1 ILE 155 HA 0.14 -0.05 0.46 -0.75 4.18 3.97 1pt6A1 ILE 155 HB 0.28 0.19 -0.03 -0.04 1.89 2.30 1pt6A1 ILE 155 HG12 0.10 -0.05 -0.10 -0.04 1.49 1.39 1pt6A1 ILE 155 HG13 0.10 -0.12 -0.15 -0.04 1.21 1.00 1pt6A1 ILE 155 HG23 0.23 -0.02 -0.25 -0.04 0.93 0.85 1pt6A1 ILE 155 HD13 0.13 -0.04 -0.14 -0.04 0.88 0.79 1pt6A1 TYR 156 H 0.18 0.15 0.13 -0.55 8.29 8.20 1pt6A1 TYR 156 HA 0.13 -0.09 0.61 -0.75 4.56 4.46 1pt6A1 TYR 156 HB2 0.06 0.21 -0.46 -0.04 3.06 2.82 1pt6A1 TYR 156 HB3 0.05 0.01 -0.06 -0.04 2.98 2.94 1pt6A1 TYR 156 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 1pt6A1 TYR 156 HE2 0.03 0.01 0.00 -0.04 6.85 6.85 1pt6A1 PRO 157 HA -0.57 0.17 0.45 -0.51 4.44 3.98 1pt6A1 PRO 157 HB2 -0.24 -0.06 0.06 -0.04 2.28 2.00 1pt6A1 PRO 157 HB3 -0.79 0.14 0.13 -0.04 2.02 1.46 1pt6A1 PRO 157 HG2 -0.16 -0.08 0.07 -0.04 2.03 1.82 1pt6A1 PRO 157 HG3 -0.22 0.13 0.09 -0.04 2.03 1.99 1pt6A1 PRO 157 HD2 -0.10 -0.01 0.35 -0.04 3.68 3.88 1pt6A1 PRO 157 HD3 -0.18 0.18 0.19 -0.04 3.65 3.80 1pt6A1 TRP 158 H 0.18 0.25 0.17 -0.55 7.97 8.03 1pt6A1 TRP 158 HA -0.03 0.10 0.44 -0.75 4.62 4.38 1pt6A1 TRP 158 HB2 0.01 0.09 0.15 -0.04 3.23 3.44 1pt6A1 TRP 158 HB3 -0.01 0.04 0.10 -0.04 3.23 3.31 1pt6A1 TRP 158 HD1 0.00 0.07 -0.06 -0.04 7.22 7.20 1pt6A1 TRP 158 HE1 0.02 0.49 -0.21 -0.04 10.20 10.46 1pt6A1 TRP 158 HE3 -0.00 0.01 -0.08 -0.04 7.59 7.48 1pt6A1 TRP 158 HZ2 0.00 0.08 -0.22 -0.04 7.44 7.26 1pt6A1 TRP 158 HZ3 -0.03 0.07 0.03 -0.04 7.13 7.16 1pt6A1 TRP 158 HH2 -0.04 0.08 -0.11 -0.04 7.19 7.08 1pt6A1 ASP 159 H 0.05 0.10 -0.10 -0.55 8.40 7.90 1pt6A1 ASP 159 HA -0.04 0.15 0.45 -0.75 4.63 4.44 1pt6A1 ASP 159 HB2 -0.05 -0.05 0.00 -0.04 2.71 2.57 1pt6A1 ASP 159 HB3 -0.04 0.07 -0.02 -0.04 2.70 2.68 1pt6A1 SER 160 H -0.11 0.24 -0.53 -0.55 8.46 7.52 1pt6A1 SER 160 HA -0.08 0.08 0.45 -0.75 4.49 4.18 1pt6A1 SER 160 HB2 -0.08 0.13 -0.20 -0.04 3.95 3.76 1pt6A1 SER 160 HB3 -0.08 -0.06 -0.05 -0.04 3.93 3.70 1pt6A1 VAL 161 H -0.35 0.27 -0.17 -0.55 8.24 7.43 1pt6A1 VAL 161 HA -0.26 0.05 0.62 -0.75 4.13 3.79 1pt6A1 VAL 161 HB -1.58 0.15 0.13 -0.04 2.12 0.78 1pt6A1 VAL 161 HG13 -0.68 0.01 -0.15 -0.04 0.97 0.11 1pt6A1 VAL 161 HG23 -0.43 -0.01 -0.03 -0.04 0.95 0.44 1pt6A1 THR 162 H -0.49 0.47 -0.01 -0.55 8.28 7.71 1pt6A1 THR 162 HA -0.16 0.07 0.47 -0.75 4.39 4.02 1pt6A1 THR 162 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1pt6A1 THR 162 HG23 -0.18 0.05 0.00 -0.04 1.22 1.06 1pt6A1 ALA 163 H -0.11 0.57 -0.22 -0.55 8.40 8.09 1pt6A1 ALA 163 HA -0.05 0.04 0.50 -0.75 4.34 4.07 1pt6A1 ALA 163 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 1pt6A1 PHE 164 H 0.04 0.39 -0.32 -0.55 8.34 7.91 1pt6A1 PHE 164 HA -0.10 -0.01 0.35 -0.75 4.62 4.10 1pt6A1 PHE 164 HB2 -0.13 -0.10 -0.02 -0.04 3.15 2.86 1pt6A1 PHE 164 HB3 -0.17 0.16 0.20 -0.04 3.06 3.20 1pt6A1 PHE 164 HD2 -0.14 0.06 -0.18 -0.04 7.28 6.98 1pt6A1 PHE 164 HE2 -0.15 0.00 -0.16 -0.04 7.38 7.04 1pt6A1 PHE 164 HZ -0.16 0.04 -0.16 -0.04 7.32 7.00 1pt6A1 LEU 165 H -0.01 0.56 -0.15 -0.55 8.37 8.23 1pt6A1 LEU 165 HA -0.31 0.00 0.29 -0.75 4.35 3.58 1pt6A1 LEU 165 HB2 -0.06 0.11 0.10 -0.04 1.64 1.75 1pt6A1 LEU 165 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1pt6A1 LEU 165 HG 0.03 0.11 -0.01 -0.04 1.64 1.73 1pt6A1 LEU 165 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 1pt6A1 LEU 165 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 1pt6A1 ASN 166 H -0.09 0.65 -0.22 -0.55 8.53 8.32 1pt6A1 ASN 166 HA -0.07 -0.01 0.39 -0.75 4.76 4.31 1pt6A1 ASN 166 HB2 -0.06 0.03 0.09 -0.04 2.88 2.91 1pt6A1 ASN 166 HB3 -0.07 0.07 0.17 -0.04 2.79 2.92 1pt6A1 ASN 166 HD21 -0.05 -0.03 -0.12 -0.04 7.03 6.78 1pt6A1 ASN 166 HD22 -0.06 0.04 -0.17 -0.04 7.74 7.52 1pt6A1 ASP 167 H -0.13 0.62 -0.15 -0.55 8.40 8.20 1pt6A1 ASP 167 HA -0.09 0.01 0.23 -0.75 4.63 4.03 1pt6A1 ASP 167 HB2 -0.13 0.06 0.13 -0.04 2.71 2.74 1pt6A1 ASP 167 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.52 1pt6A1 LEU 168 H -0.32 0.51 -0.24 -0.55 8.37 7.77 1pt6A1 LEU 168 HA -0.19 0.06 0.50 -0.75 4.35 3.97 1pt6A1 LEU 168 HB2 -0.70 -0.04 0.02 -0.04 1.64 0.89 1pt6A1 LEU 168 HB3 -0.45 0.05 0.08 -0.04 1.64 1.28 1pt6A1 LEU 168 HG -0.16 0.03 -0.29 -0.04 1.64 1.18 1pt6A1 LEU 168 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.62 1pt6A1 LEU 168 HD23 -0.33 -0.02 -0.14 -0.04 0.89 0.36 1pt6A1 LEU 169 H -0.15 0.67 -0.02 -0.55 8.37 8.33 1pt6A1 LEU 169 HA -0.03 0.04 0.25 -0.75 4.35 3.85 1pt6A1 LEU 169 HB2 -0.05 0.08 0.07 -0.04 1.64 1.69 1pt6A1 LEU 169 HB3 -0.01 -0.08 -0.03 -0.04 1.64 1.47 1pt6A1 LEU 169 HG -0.08 -0.00 0.04 -0.04 1.64 1.55 1pt6A1 LEU 169 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.76 1pt6A1 LEU 169 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1pt6A1 LYS 170 H -0.08 0.49 -0.30 -0.55 8.42 7.97 1pt6A1 LYS 170 HA -0.06 -0.02 0.28 -0.75 4.32 3.76 1pt6A1 LYS 170 HB2 -0.06 -0.10 0.08 -0.04 1.87 1.75 1pt6A1 LYS 170 HB3 -0.06 0.09 0.10 -0.04 1.79 1.87 1pt6A1 LYS 170 HG2 -0.07 0.18 -0.01 -0.04 1.46 1.51 1pt6A1 LYS 170 HG3 -0.06 -0.02 -0.25 -0.04 1.46 1.09 1pt6A1 LYS 170 HD2 -0.05 -0.06 -0.05 -0.04 1.69 1.48 1pt6A1 LYS 170 HD3 -0.06 -0.04 -0.10 -0.04 1.68 1.45 1pt6A1 LYS 170 HE2 -0.07 0.04 0.00 -0.04 2.99 2.93 1pt6A1 LYS 170 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1pt6A1 ARG 171 H -0.07 0.32 -0.56 -0.55 8.46 7.60 1pt6A1 ARG 171 HA -0.08 0.04 0.56 -0.75 4.34 4.11 1pt6A1 ARG 171 HB2 -0.06 0.23 0.07 -0.04 1.90 2.10 1pt6A1 ARG 171 HB3 -0.08 -0.07 0.10 -0.04 1.80 1.71 1pt6A1 ARG 171 HG2 -0.06 -0.08 0.01 -0.04 1.67 1.50 1pt6A1 ARG 171 HG3 -0.07 -0.00 -0.03 -0.04 1.67 1.53 1pt6A1 ARG 171 HD2 -0.06 -0.11 -0.03 -0.04 3.22 2.98 1pt6A1 ARG 171 HD3 -0.08 0.11 0.04 -0.04 3.22 3.25 1pt6A1 MET 172 H -0.06 0.48 -0.38 -0.55 8.47 7.96 1pt6A1 MET 172 HA -0.24 0.13 0.74 -0.75 4.52 4.39 1pt6A1 MET 172 HB2 0.01 0.07 0.01 -0.04 2.15 2.20 1pt6A1 MET 172 HB3 0.03 -0.03 -0.11 -0.04 2.03 1.88 1pt6A1 MET 172 HG2 0.13 0.03 -0.16 -0.04 2.63 2.59 1pt6A1 MET 172 HG3 0.03 0.12 -0.09 -0.04 2.56 2.58 1pt6A1 MET 172 HE3 0.09 0.01 -0.19 -0.04 2.10 1.96 1pt6A1 ASP 173 H -0.15 0.20 0.13 -0.55 8.40 8.03 1pt6A1 ASP 173 HA -0.04 0.08 0.93 -0.75 4.63 4.84 1pt6A1 ASP 173 HB2 -0.06 0.00 0.23 -0.04 2.71 2.84 1pt6A1 ASP 173 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 1pt6A1 ILE 174 H -0.01 0.04 0.07 -0.55 8.25 7.80 1pt6A1 ILE 174 HA 0.05 0.48 0.72 -0.75 4.18 4.67 1pt6A1 ILE 174 HB 0.02 -0.25 -0.30 -0.04 1.89 1.31 1pt6A1 ILE 174 HG12 0.08 0.12 -0.25 -0.04 1.49 1.40 1pt6A1 ILE 174 HG13 0.03 -0.04 -0.34 -0.04 1.21 0.82 1pt6A1 ILE 174 HG23 0.07 0.01 -0.29 -0.04 0.93 0.68 1pt6A1 ILE 174 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.77 1pt6A1 GLY 175 H 0.05 0.70 0.20 -0.55 8.43 8.84 1pt6A1 GLY 175 HA2 0.03 0.09 0.47 -0.51 4.01 4.09 1pt6A1 GLY 175 HA3 0.02 0.02 0.32 -0.51 4.01 3.87 1pt6A1 PRO 176 HA 0.04 0.16 0.37 -0.51 4.44 4.50 1pt6A1 PRO 176 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1pt6A1 PRO 176 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1pt6A1 PRO 176 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1pt6A1 PRO 176 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1pt6A1 PRO 176 HD2 0.02 0.13 0.28 -0.04 3.68 4.07 1pt6A1 PRO 176 HD3 0.03 0.12 0.22 -0.04 3.65 3.97 1pt6A1 LYS 177 H 0.03 0.01 -0.39 -0.55 8.42 7.51 1pt6A1 LYS 177 HA 0.03 0.23 0.79 -0.75 4.32 4.62 1pt6A1 LYS 177 HB2 0.02 -0.05 -0.02 -0.04 1.87 1.78 1pt6A1 LYS 177 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 1pt6A1 LYS 177 HG2 0.02 -0.08 -0.30 -0.04 1.46 1.05 1pt6A1 LYS 177 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1pt6A1 LYS 177 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1pt6A1 LYS 177 HD3 0.02 0.14 0.01 -0.04 1.68 1.81 1pt6A1 LYS 177 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1pt6A1 LYS 177 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1pt6A1 GLN 178 H 0.04 0.39 -0.38 -0.55 8.47 7.98 1pt6A1 GLN 178 HA 0.04 0.16 0.78 -0.75 4.36 4.59 1pt6A1 GLN 178 HB2 0.03 0.00 -0.07 -0.04 2.15 2.08 1pt6A1 GLN 178 HB3 0.02 0.06 0.19 -0.04 2.02 2.25 1pt6A1 GLN 178 HG2 0.01 0.08 -0.15 -0.04 2.40 2.30 1pt6A1 GLN 178 HG3 0.02 -0.21 -0.47 -0.04 2.39 1.69 1pt6A1 GLN 178 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.82 1pt6A1 GLN 178 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1pt6A1 THR 179 H 0.06 0.47 0.33 -0.55 8.28 8.58 1pt6A1 THR 179 HA 0.13 0.17 0.92 -0.75 4.39 4.86 1pt6A1 THR 179 HB 0.11 -0.08 -0.03 -0.04 4.32 4.28 1pt6A1 THR 179 HG23 0.24 0.00 -0.11 -0.04 1.22 1.32 1pt6A1 GLN 180 H 0.11 0.64 0.44 -0.55 8.47 9.11 1pt6A1 GLN 180 HA 0.10 0.09 0.89 -0.75 4.36 4.68 1pt6A1 GLN 180 HB2 0.09 -0.07 0.14 -0.04 2.15 2.27 1pt6A1 GLN 180 HB3 0.09 0.12 0.06 -0.04 2.02 2.25 1pt6A1 GLN 180 HG2 0.07 -0.02 -0.05 -0.04 2.40 2.36 1pt6A1 GLN 180 HG3 0.07 0.07 -0.21 -0.04 2.39 2.28 1pt6A1 GLN 180 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.86 1pt6A1 GLN 180 HE22 0.04 -0.09 -0.11 -0.04 7.69 7.49 1pt6A1 VAL 181 H 0.15 0.27 0.18 -0.55 8.24 8.29 1pt6A1 VAL 181 HA 0.08 0.46 1.04 -0.75 4.13 4.95 1pt6A1 VAL 181 HB 0.23 -0.08 0.04 -0.04 2.12 2.27 1pt6A1 VAL 181 HG13 0.11 -0.02 -0.22 -0.04 0.97 0.79 1pt6A1 VAL 181 HG23 0.10 -0.01 -0.23 -0.04 0.95 0.78 1pt6A1 GLY 182 H -0.03 0.49 0.31 -0.55 8.43 8.66 1pt6A1 GLY 182 HA2 -0.09 0.21 0.44 -0.51 4.01 4.06 1pt6A1 GLY 182 HA3 -0.09 -0.05 0.32 -0.51 4.01 3.68 1pt6A1 ILE 183 H -0.64 0.41 0.27 -0.55 8.25 7.74 1pt6A1 ILE 183 HA -0.18 0.30 1.11 -0.75 4.18 4.65 1pt6A1 ILE 183 HB -0.64 -0.08 0.07 -0.04 1.89 1.19 1pt6A1 ILE 183 HG12 -0.14 0.05 -0.07 -0.04 1.49 1.30 1pt6A1 ILE 183 HG13 -0.54 -0.03 -0.50 -0.04 1.21 0.09 1pt6A1 ILE 183 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1pt6A1 ILE 183 HD13 0.04 0.00 -0.10 -0.04 0.88 0.78 1pt6A1 VAL 184 H -0.07 0.82 0.40 -0.55 8.24 8.84 1pt6A1 VAL 184 HA -0.11 0.18 1.07 -0.75 4.13 4.52 1pt6A1 VAL 184 HB -0.05 0.01 0.14 -0.04 2.12 2.18 1pt6A1 VAL 184 HG13 -0.11 -0.01 -0.20 -0.04 0.97 0.61 1pt6A1 VAL 184 HG23 -0.22 -0.01 -0.15 -0.04 0.95 0.53 1pt6A1 GLN 185 H -0.01 0.53 0.35 -0.55 8.47 8.80 1pt6A1 GLN 185 HA 0.09 0.27 1.07 -0.75 4.36 5.03 1pt6A1 GLN 185 HB2 0.09 0.02 0.05 -0.04 2.15 2.27 1pt6A1 GLN 185 HB3 0.03 -0.03 0.14 -0.04 2.02 2.12 1pt6A1 GLN 185 HG2 -0.02 -0.08 -0.17 -0.04 2.40 2.09 1pt6A1 GLN 185 HG3 0.07 0.16 0.03 -0.04 2.39 2.61 1pt6A1 GLN 185 HE21 -0.01 0.57 0.07 -0.04 6.97 7.56 1pt6A1 GLN 185 HE22 0.09 -0.05 -0.01 -0.04 7.69 7.68 1pt6A1 TYR 186 H -0.03 0.66 0.32 -0.55 8.29 8.69 1pt6A1 TYR 186 HA -0.01 0.32 1.06 -0.75 4.56 5.18 1pt6A1 TYR 186 HB2 0.00 0.04 -0.02 -0.04 3.06 3.04 1pt6A1 TYR 186 HB3 -0.01 -0.01 -0.17 -0.04 2.98 2.75 1pt6A1 TYR 186 HD2 0.03 0.04 -0.31 -0.04 7.15 6.87 1pt6A1 TYR 186 HE2 0.05 -0.00 -0.32 -0.04 6.85 6.54 1pt6A1 GLY 187 H 0.11 0.55 0.12 -0.55 8.43 8.66 1pt6A1 GLY 187 HA2 -0.05 -0.02 0.54 -0.51 4.01 3.97 1pt6A1 GLY 187 HA3 -0.02 0.24 0.54 -0.51 4.01 4.26 1pt6A1 GLU 188 H 0.03 0.21 0.23 -0.55 8.60 8.52 1pt6A1 GLU 188 HA 0.08 0.08 0.78 -0.75 4.29 4.47 1pt6A1 GLU 188 HB2 0.02 0.08 0.10 -0.04 2.09 2.25 1pt6A1 GLU 188 HB3 0.04 0.05 0.11 -0.04 1.99 2.16 1pt6A1 GLU 188 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 1pt6A1 GLU 188 HG3 0.02 -0.04 0.15 -0.04 2.34 2.42 1pt6A1 ASN 189 H 0.05 0.03 0.07 -0.55 8.53 8.13 1pt6A1 ASN 189 HA 0.04 0.19 0.61 -0.75 4.76 4.85 1pt6A1 ASN 189 HB2 0.02 0.06 -0.03 -0.04 2.88 2.90 1pt6A1 ASN 189 HB3 0.02 0.04 0.17 -0.04 2.79 2.98 1pt6A1 ASN 189 HD21 0.01 0.03 -0.10 -0.04 7.03 6.93 1pt6A1 ASN 189 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1pt6A1 VAL 190 H 0.02 0.26 0.16 -0.55 8.24 8.14 1pt6A1 VAL 190 HA 0.06 0.27 1.14 -0.75 4.13 4.83 1pt6A1 VAL 190 HB -0.07 0.08 -0.11 -0.04 2.12 1.97 1pt6A1 VAL 190 HG13 0.02 -0.00 -0.36 -0.04 0.97 0.59 1pt6A1 VAL 190 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1pt6A1 THR 191 H -0.01 0.78 0.37 -0.55 8.28 8.87 1pt6A1 THR 191 HA 0.02 0.14 0.83 -0.75 4.39 4.63 1pt6A1 THR 191 HB 0.01 -0.05 0.08 -0.04 4.32 4.32 1pt6A1 THR 191 HG23 0.05 0.03 -0.16 -0.04 1.22 1.10 1pt6A1 HIS 192 H 0.15 0.19 0.09 -0.55 8.41 8.29 1pt6A1 HIS 192 HA -0.03 0.11 0.89 -0.75 4.63 4.85 1pt6A1 HIS 192 HB2 0.01 0.00 0.15 -0.04 3.26 3.38 1pt6A1 HIS 192 HB3 -0.01 0.04 -0.08 -0.04 3.20 3.10 1pt6A1 HIS 192 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 1pt6A1 HIS 192 HE1 -0.03 -0.03 -0.17 -0.04 7.75 7.47 1pt6A1 GLU 193 H -0.03 0.46 0.36 -0.55 8.60 8.84 1pt6A1 GLU 193 HA 0.10 0.02 0.44 -0.75 4.29 4.11 1pt6A1 GLU 193 HB2 -0.14 0.02 0.11 -0.04 2.09 2.04 1pt6A1 GLU 193 HB3 0.14 0.02 0.01 -0.04 1.99 2.12 1pt6A1 GLU 193 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 1pt6A1 GLU 193 HG3 0.06 -0.01 -0.09 -0.04 2.34 2.26 1pt6A1 PHE 194 H -0.27 0.29 0.24 -0.55 8.34 8.04 1pt6A1 PHE 194 HA 0.05 0.11 0.11 -0.75 4.62 4.13 1pt6A1 PHE 194 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 1pt6A1 PHE 194 HB3 0.15 0.17 0.24 -0.04 3.06 3.58 1pt6A1 PHE 194 HD2 0.15 0.19 -0.25 -0.04 7.28 7.33 1pt6A1 PHE 194 HE2 0.10 0.11 -0.22 -0.04 7.38 7.33 1pt6A1 PHE 194 HZ 0.05 0.01 -0.14 -0.04 7.32 7.19 1pt6A1 ASN 195 H 0.13 0.12 0.16 -0.55 8.53 8.40 1pt6A1 ASN 195 HA 0.03 0.10 0.62 -0.75 4.76 4.75 1pt6A1 ASN 195 HB2 -0.01 -0.07 0.13 -0.04 2.88 2.90 1pt6A1 ASN 195 HB3 -0.01 0.31 0.16 -0.04 2.79 3.21 1pt6A1 ASN 195 HD21 -0.08 -0.00 0.02 -0.04 7.03 6.92 1pt6A1 ASN 195 HD22 -0.05 0.04 0.03 -0.04 7.74 7.73 1pt6A1 LEU 196 H 0.00 0.29 0.22 -0.55 8.37 8.34 1pt6A1 LEU 196 HA 0.09 0.06 -0.05 -0.75 4.35 3.69 1pt6A1 LEU 196 HB2 0.01 0.13 -0.03 -0.04 1.64 1.71 1pt6A1 LEU 196 HB3 0.05 0.08 -0.25 -0.04 1.64 1.48 1pt6A1 LEU 196 HG -0.10 -0.08 -0.07 -0.04 1.64 1.34 1pt6A1 LEU 196 HD13 -0.05 0.04 -0.18 -0.04 0.93 0.70 1pt6A1 LEU 196 HD23 0.03 -0.03 -0.32 -0.04 0.89 0.54 1pt6A1 ASN 197 H 0.02 0.17 -0.26 -0.55 8.53 7.92 1pt6A1 ASN 197 HA 0.03 0.27 0.76 -0.75 4.76 5.06 1pt6A1 ASN 197 HB2 0.00 -0.01 0.08 -0.04 2.88 2.92 1pt6A1 ASN 197 HB3 0.02 0.10 0.02 -0.04 2.79 2.89 1pt6A1 ASN 197 HD21 -0.01 0.02 -0.12 -0.04 7.03 6.88 1pt6A1 ASN 197 HD22 -0.00 0.01 -0.05 -0.04 7.74 7.67 1pt6A1 LYS 198 H -0.02 0.34 -0.30 -0.55 8.42 7.89 1pt6A1 LYS 198 HA -0.21 0.03 0.45 -0.75 4.32 3.84 1pt6A1 LYS 198 HB2 -0.15 -0.18 0.17 -0.04 1.87 1.68 1pt6A1 LYS 198 HB3 -0.25 0.20 0.15 -0.04 1.79 1.85 1pt6A1 LYS 198 HG2 -0.66 -0.01 0.04 -0.04 1.46 0.79 1pt6A1 LYS 198 HG3 -2.00 -0.00 -0.20 -0.04 1.46 -0.78 1pt6A1 LYS 198 HD2 -0.35 0.02 0.09 -0.04 1.69 1.41 1pt6A1 LYS 198 HD3 -0.20 -0.03 0.07 -0.04 1.68 1.48 1pt6A1 LYS 198 HE2 -0.20 0.02 0.02 -0.04 2.99 2.79 1pt6A1 LYS 198 HE3 -0.15 -0.02 0.02 -0.04 2.99 2.80 1pt6A1 TYR 199 H -0.01 0.29 -0.17 -0.55 8.29 7.84 1pt6A1 TYR 199 HA -0.05 0.15 0.88 -0.75 4.56 4.79 1pt6A1 TYR 199 HB2 -0.11 0.09 -0.02 -0.04 3.06 2.99 1pt6A1 TYR 199 HB3 -0.10 -0.14 -0.04 -0.04 2.98 2.66 1pt6A1 TYR 199 HD2 -0.39 0.03 -0.06 -0.04 7.15 6.69 1pt6A1 TYR 199 HE2 -0.55 0.00 -0.05 -0.04 6.85 6.22 1pt6A1 SER 200 H 0.11 0.06 0.15 -0.55 8.46 8.23 1pt6A1 SER 200 HA 0.05 0.21 0.74 -0.75 4.49 4.74 1pt6A1 SER 200 HB2 0.03 -0.04 0.07 -0.04 3.95 3.97 1pt6A1 SER 200 HB3 0.02 -0.01 0.18 -0.04 3.93 4.09 1pt6A1 SER 201 H 0.05 0.07 0.04 -0.55 8.46 8.08 1pt6A1 SER 201 HA 0.01 0.49 0.66 -0.75 4.49 4.89 1pt6A1 SER 201 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 1pt6A1 SER 201 HB3 0.00 0.12 -0.10 -0.04 3.93 3.92 1pt6A1 THR 202 H -0.02 0.27 0.22 -0.55 8.28 8.20 1pt6A1 THR 202 HA -0.03 0.13 0.42 -0.75 4.39 4.15 1pt6A1 THR 202 HB -0.04 -0.08 0.21 -0.04 4.32 4.37 1pt6A1 THR 202 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 1pt6A1 GLU 203 H -0.05 0.12 -0.02 -0.55 8.60 8.10 1pt6A1 GLU 203 HA -0.07 0.10 0.40 -0.75 4.29 3.96 1pt6A1 GLU 203 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.03 1pt6A1 GLU 203 HB3 -0.06 0.04 0.03 -0.04 1.99 1.96 1pt6A1 GLU 203 HG2 -0.04 0.05 0.04 -0.04 2.34 2.35 1pt6A1 GLU 203 HG3 -0.04 0.05 0.05 -0.04 2.34 2.35 1pt6A1 GLU 204 H -0.10 0.08 -0.33 -0.55 8.60 7.71 1pt6A1 GLU 204 HA -0.23 0.07 0.45 -0.75 4.29 3.82 1pt6A1 GLU 204 HB2 -0.08 0.01 0.12 -0.04 2.09 2.09 1pt6A1 GLU 204 HB3 -0.44 0.06 -0.12 -0.04 1.99 1.45 1pt6A1 GLU 204 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1pt6A1 GLU 204 HG3 -0.05 -0.03 0.01 -0.04 2.34 2.24 1pt6A1 VAL 205 H -0.21 0.38 -0.16 -0.55 8.24 7.70 1pt6A1 VAL 205 HA -0.67 0.05 0.45 -0.75 4.13 3.21 1pt6A1 VAL 205 HB -0.07 0.11 0.13 -0.04 2.12 2.24 1pt6A1 VAL 205 HG13 0.09 -0.00 -0.17 -0.04 0.97 0.84 1pt6A1 VAL 205 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1pt6A1 LEU 206 H -0.15 0.51 -0.17 -0.55 8.37 8.02 1pt6A1 LEU 206 HA -0.07 0.04 0.32 -0.75 4.35 3.89 1pt6A1 LEU 206 HB2 -0.09 0.07 0.11 -0.04 1.64 1.70 1pt6A1 LEU 206 HB3 -0.07 -0.05 -0.00 -0.04 1.64 1.48 1pt6A1 LEU 206 HG -0.07 0.22 -0.05 -0.04 1.64 1.70 1pt6A1 LEU 206 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1pt6A1 LEU 206 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1pt6A1 VAL 207 H -0.17 0.45 -0.15 -0.55 8.24 7.82 1pt6A1 VAL 207 HA -0.07 0.02 0.46 -0.75 4.13 3.78 1pt6A1 VAL 207 HB -0.19 0.10 0.15 -0.04 2.12 2.14 1pt6A1 VAL 207 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1pt6A1 VAL 207 HG23 -0.08 0.03 0.04 -0.04 0.95 0.90 1pt6A1 ALA 208 H -0.37 0.50 -0.20 -0.55 8.40 7.78 1pt6A1 ALA 208 HA -0.09 0.02 0.40 -0.75 4.34 3.92 1pt6A1 ALA 208 HB3 -0.59 0.02 0.05 -0.04 1.41 0.85 1pt6A1 ALA 209 H -0.07 0.47 -0.32 -0.55 8.40 7.94 1pt6A1 ALA 209 HA 0.21 -0.01 0.34 -0.75 4.34 4.13 1pt6A1 ALA 209 HB3 0.05 0.01 0.01 -0.04 1.41 1.45 1pt6A1 LYS 210 H -0.01 0.55 -0.13 -0.55 8.42 8.28 1pt6A1 LYS 210 HA 0.02 -0.05 0.34 -0.75 4.32 3.88 1pt6A1 LYS 210 HB2 -0.01 0.16 0.12 -0.04 1.87 2.10 1pt6A1 LYS 210 HB3 0.01 -0.08 0.02 -0.04 1.79 1.69 1pt6A1 LYS 210 HG2 -0.02 -0.09 0.01 -0.04 1.46 1.32 1pt6A1 LYS 210 HG3 -0.03 0.14 0.08 -0.04 1.46 1.61 1pt6A1 LYS 210 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1pt6A1 LYS 210 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 1pt6A1 LYS 210 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1pt6A1 LYS 210 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 1pt6A1 LYS 211 H 0.06 0.27 -0.68 -0.55 8.42 7.51 1pt6A1 LYS 211 HA 0.08 0.07 0.56 -0.75 4.32 4.28 1pt6A1 LYS 211 HB2 0.06 0.13 0.05 -0.04 1.87 2.06 1pt6A1 LYS 211 HB3 0.06 -0.09 0.09 -0.04 1.79 1.81 1pt6A1 LYS 211 HG2 0.03 -0.06 -0.07 -0.04 1.46 1.31 1pt6A1 LYS 211 HG3 0.01 0.14 -0.05 -0.04 1.46 1.52 1pt6A1 LYS 211 HD2 0.00 0.02 -0.08 -0.04 1.69 1.60 1pt6A1 LYS 211 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1pt6A1 LYS 211 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1pt6A1 LYS 211 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1pt6A1 ILE 212 H 0.16 0.43 -0.30 -0.55 8.25 8.00 1pt6A1 ILE 212 HA 0.17 -0.00 0.54 -0.75 4.18 4.13 1pt6A1 ILE 212 HB 0.28 0.05 0.10 -0.04 1.89 2.27 1pt6A1 ILE 212 HG12 0.21 -0.06 -0.00 -0.04 1.49 1.60 1pt6A1 ILE 212 HG13 0.23 0.24 0.10 -0.04 1.21 1.74 1pt6A1 ILE 212 HG23 0.31 -0.04 -0.18 -0.04 0.93 0.98 1pt6A1 ILE 212 HD13 0.18 -0.03 -0.04 -0.04 0.88 0.95 1pt6A1 VAL 213 H 0.08 0.13 0.20 -0.55 8.24 8.10 1pt6A1 VAL 213 HA 0.02 0.12 0.76 -0.75 4.13 4.27 1pt6A1 VAL 213 HB -0.07 -0.05 0.07 -0.04 2.12 2.04 1pt6A1 VAL 213 HG13 0.04 0.03 0.00 -0.04 0.97 1.00 1pt6A1 VAL 213 HG23 -0.08 0.02 -0.20 -0.04 0.95 0.64 1pt6A1 GLN 214 H -0.72 0.10 0.13 -0.55 8.47 7.44 1pt6A1 GLN 214 HA -1.41 0.04 0.53 -0.75 4.36 2.77 1pt6A1 GLN 214 HB2 -2.18 -0.03 0.13 -0.04 2.15 0.03 1pt6A1 GLN 214 HB3 -0.66 -0.01 0.18 -0.04 2.02 1.48 1pt6A1 GLN 214 HG2 -0.42 -0.07 -0.16 -0.04 2.40 1.70 1pt6A1 GLN 214 HG3 -0.90 0.06 0.07 -0.04 2.39 1.58 1pt6A1 GLN 214 HE21 0.14 0.46 0.08 -0.04 6.97 7.60 1pt6A1 GLN 214 HE22 -0.07 0.24 -0.20 -0.04 7.69 7.62 1pt6A1 ARG 215 H -0.40 0.11 0.23 -0.55 8.46 7.85 1pt6A1 ARG 215 HA -0.16 0.16 0.58 -0.75 4.34 4.17 1pt6A1 ARG 215 HB2 -0.12 -0.03 0.02 -0.04 1.90 1.72 1pt6A1 ARG 215 HB3 -0.08 -0.06 0.02 -0.04 1.80 1.64 1pt6A1 ARG 215 HG2 -0.07 0.01 -0.07 -0.04 1.67 1.50 1pt6A1 ARG 215 HG3 -0.12 0.18 -0.10 -0.04 1.67 1.59 1pt6A1 ARG 215 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.04 1pt6A1 ARG 215 HD3 -0.02 -0.05 -0.08 -0.04 3.22 3.03 1pt6A1 GLY 216 H -0.27 0.26 0.02 -0.55 8.43 7.90 1pt6A1 GLY 216 HA2 -0.12 0.07 0.24 -0.51 4.01 3.69 1pt6A1 GLY 216 HA3 -0.10 0.06 0.33 -0.51 4.01 3.79 1pt6A1 GLY 217 H -0.05 0.14 0.12 -0.55 8.43 8.10 1pt6A1 GLY 217 HA2 -0.02 0.02 0.41 -0.51 4.01 3.92 1pt6A1 GLY 217 HA3 -0.02 0.14 0.79 -0.51 4.01 4.40 1pt6A1 ARG 218 H -0.01 0.16 0.20 -0.55 8.46 8.26 1pt6A1 ARG 218 HA -0.02 0.12 0.68 -0.75 4.34 4.37 1pt6A1 ARG 218 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 1pt6A1 ARG 218 HB3 -0.02 0.06 0.09 -0.04 1.80 1.88 1pt6A1 ARG 218 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 1pt6A1 ARG 218 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 1pt6A1 ARG 218 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1pt6A1 ARG 218 HD3 -0.02 0.03 0.03 -0.04 3.22 3.21 1pt6A1 GLN 219 H 0.01 -0.00 0.01 -0.55 8.47 7.94 1pt6A1 GLN 219 HA 0.02 0.28 0.86 -0.75 4.36 4.77 1pt6A1 GLN 219 HB2 -0.00 0.03 -0.08 -0.04 2.15 2.06 1pt6A1 GLN 219 HB3 0.07 0.01 -0.03 -0.04 2.02 2.02 1pt6A1 GLN 219 HG2 -0.07 0.07 0.02 -0.04 2.40 2.38 1pt6A1 GLN 219 HG3 0.13 -0.14 0.06 -0.04 2.39 2.40 1pt6A1 GLN 219 HE21 0.04 0.18 -0.00 -0.04 6.97 7.16 1pt6A1 GLN 219 HE22 0.11 -0.21 0.14 -0.04 7.69 7.68 1pt6A1 THR 220 H 0.10 0.18 0.11 -0.55 8.28 8.12 1pt6A1 THR 220 HA 0.16 0.19 0.69 -0.75 4.39 4.68 1pt6A1 THR 220 HB 0.12 0.10 0.08 -0.04 4.32 4.58 1pt6A1 THR 220 HG23 0.21 -0.01 -0.16 -0.04 1.22 1.21 1pt6A1 MET 221 H 0.35 0.58 0.09 -0.55 8.47 8.94 1pt6A1 MET 221 HA 0.08 -0.04 0.79 -0.75 4.52 4.59 1pt6A1 MET 221 HB2 0.14 0.14 0.04 -0.04 2.15 2.44 1pt6A1 MET 221 HB3 0.03 -0.10 0.11 -0.04 2.03 2.02 1pt6A1 MET 221 HG2 0.12 0.01 -0.07 -0.04 2.63 2.65 1pt6A1 MET 221 HG3 0.08 0.30 0.03 -0.04 2.56 2.92 1pt6A1 MET 221 HE3 -0.00 0.03 0.02 -0.04 2.10 2.10 1pt6A1 THR 222 H 0.08 0.25 -0.27 -0.55 8.28 7.79 1pt6A1 THR 222 HA -0.91 0.11 0.28 -0.75 4.39 3.11 1pt6A1 THR 222 HB 0.02 -0.03 -0.01 -0.04 4.32 4.26 1pt6A1 THR 222 HG23 0.01 0.05 -0.13 -0.04 1.22 1.10 1pt6A1 ALA 223 H -0.07 0.04 -0.15 -0.55 8.40 7.67 1pt6A1 ALA 223 HA -0.08 0.17 0.41 -0.75 4.34 4.09 1pt6A1 ALA 223 HB3 -0.07 0.03 -0.06 -0.04 1.41 1.27 1pt6A1 LEU 224 H -0.10 -0.01 -0.35 -0.55 8.37 7.37 1pt6A1 LEU 224 HA -0.07 0.09 0.39 -0.75 4.35 4.01 1pt6A1 LEU 224 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.53 1pt6A1 LEU 224 HB3 -0.05 0.16 0.02 -0.04 1.64 1.72 1pt6A1 LEU 224 HG -0.03 0.01 -0.37 -0.04 1.64 1.21 1pt6A1 LEU 224 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1pt6A1 LEU 224 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.72 1pt6A1 GLY 225 H -0.37 0.46 -0.16 -0.55 8.43 7.81 1pt6A1 GLY 225 HA2 -0.13 0.04 0.29 -0.51 4.01 3.71 1pt6A1 GLY 225 HA3 -0.59 0.03 0.18 -0.51 4.01 3.12 1pt6A1 THR 226 H -0.25 0.59 -0.10 -0.55 8.28 7.97 1pt6A1 THR 226 HA -0.03 0.06 0.34 -0.75 4.39 4.00 1pt6A1 THR 226 HB -0.08 0.02 0.09 -0.04 4.32 4.31 1pt6A1 THR 226 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 1pt6A1 ASP 227 H -0.07 0.48 -0.28 -0.55 8.40 7.97 1pt6A1 ASP 227 HA -0.01 0.09 0.37 -0.75 4.63 4.33 1pt6A1 ASP 227 HB2 -0.04 0.08 0.11 -0.04 2.71 2.82 1pt6A1 ASP 227 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 1pt6A1 THR 228 H -0.04 0.56 -0.23 -0.55 8.28 8.03 1pt6A1 THR 228 HA 0.02 0.01 0.42 -0.75 4.39 4.08 1pt6A1 THR 228 HB -0.07 0.15 0.09 -0.04 4.32 4.44 1pt6A1 THR 228 HG23 -0.08 -0.03 -0.14 -0.04 1.22 0.94 1pt6A1 ALA 229 H -0.02 0.48 -0.29 -0.55 8.40 8.03 1pt6A1 ALA 229 HA -0.03 -0.07 0.46 -0.75 4.34 3.96 1pt6A1 ALA 229 HB3 0.03 0.05 0.01 -0.04 1.41 1.46 1pt6A1 ARG 230 H 0.08 0.42 -0.24 -0.55 8.46 8.17 1pt6A1 ARG 230 HA 0.28 0.09 0.31 -0.75 4.34 4.26 1pt6A1 ARG 230 HB2 0.07 0.01 0.04 -0.04 1.90 1.97 1pt6A1 ARG 230 HB3 0.05 0.04 0.16 -0.04 1.80 2.01 1pt6A1 ARG 230 HG2 0.05 0.01 -0.34 -0.04 1.67 1.35 1pt6A1 ARG 230 HG3 0.02 0.06 -0.09 -0.04 1.67 1.62 1pt6A1 ARG 230 HD2 -0.00 0.05 -0.22 -0.04 3.22 3.00 1pt6A1 ARG 230 HD3 0.00 -0.01 -0.18 -0.04 3.22 2.99 1pt6A1 LYS 231 H 0.07 0.50 -0.08 -0.55 8.42 8.35 1pt6A1 LYS 231 HA 0.07 0.23 0.39 -0.75 4.32 4.26 1pt6A1 LYS 231 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 1pt6A1 LYS 231 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 1pt6A1 LYS 231 HG2 0.03 0.31 -0.00 -0.04 1.46 1.75 1pt6A1 LYS 231 HG3 0.04 -0.03 -0.18 -0.04 1.46 1.26 1pt6A1 LYS 231 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1pt6A1 LYS 231 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 1pt6A1 LYS 231 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.85 1pt6A1 LYS 231 HE3 0.00 -0.06 -0.13 -0.04 2.99 2.76 1pt6A1 GLU 232 H 0.09 0.33 -0.22 -0.55 8.60 8.25 1pt6A1 GLU 232 HA 0.05 0.17 0.91 -0.75 4.29 4.66 1pt6A1 GLU 232 HB2 0.24 0.16 0.12 -0.04 2.09 2.57 1pt6A1 GLU 232 HB3 0.11 -0.06 -0.04 -0.04 1.99 1.96 1pt6A1 GLU 232 HG2 0.06 0.05 -0.12 -0.04 2.34 2.29 1pt6A1 GLU 232 HG3 0.08 -0.05 -0.15 -0.04 2.34 2.18 1pt6A1 ALA 233 H 0.12 0.34 0.13 -0.55 8.40 8.45 1pt6A1 ALA 233 HA 0.04 -0.02 0.31 -0.75 4.34 3.91 1pt6A1 ALA 233 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 1pt6A1 PHE 234 H 0.11 0.48 -0.23 -0.55 8.34 8.15 1pt6A1 PHE 234 HA 0.03 0.06 0.54 -0.75 4.62 4.49 1pt6A1 PHE 234 HB2 0.02 0.24 0.15 -0.04 3.15 3.53 1pt6A1 PHE 234 HB3 0.02 -0.01 0.18 -0.04 3.06 3.21 1pt6A1 PHE 234 HD2 0.02 0.01 -0.14 -0.04 7.28 7.13 1pt6A1 PHE 234 HE2 0.03 0.02 -0.15 -0.04 7.38 7.24 1pt6A1 PHE 234 HZ 0.04 0.19 -0.11 -0.04 7.32 7.40 1pt6A1 THR 235 H 0.06 0.36 -0.63 -0.55 8.28 7.51 1pt6A1 THR 235 HA 0.07 0.23 0.77 -0.75 4.39 4.71 1pt6A1 THR 235 HB 0.03 -0.16 0.09 -0.04 4.32 4.23 1pt6A1 THR 235 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 1pt6A1 GLU 236 H 0.04 0.21 0.10 -0.55 8.60 8.39 1pt6A1 GLU 236 HA 0.03 0.31 0.44 -0.75 4.29 4.32 1pt6A1 GLU 236 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 1pt6A1 GLU 236 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1pt6A1 GLU 236 HG2 0.03 0.20 0.07 -0.04 2.34 2.61 1pt6A1 GLU 236 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 1pt6A1 ALA 237 H 0.01 0.07 -0.25 -0.55 8.40 7.68 1pt6A1 ALA 237 HA -0.01 0.08 0.40 -0.75 4.34 4.07 1pt6A1 ALA 237 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1pt6A1 ARG 238 H -0.01 0.31 -0.33 -0.55 8.46 7.88 1pt6A1 ARG 238 HA -0.04 0.15 0.86 -0.75 4.34 4.56 1pt6A1 ARG 238 HB2 -0.04 0.24 0.18 -0.04 1.90 2.23 1pt6A1 ARG 238 HB3 -0.06 -0.17 0.26 -0.04 1.80 1.78 1pt6A1 ARG 238 HG2 -0.13 0.01 -0.07 -0.04 1.67 1.43 1pt6A1 ARG 238 HG3 -0.10 -0.04 -0.15 -0.04 1.67 1.34 1pt6A1 ARG 238 HD2 -0.21 0.13 -0.34 -0.04 3.22 2.76 1pt6A1 ARG 238 HD3 -0.39 -0.09 -0.07 -0.04 3.22 2.64 1pt6A1 GLY 239 H 0.01 0.42 -0.31 -0.55 8.43 8.00 1pt6A1 GLY 239 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1pt6A1 GLY 239 HA3 0.01 -0.08 0.59 -0.51 4.01 4.03 1pt6A1 ALA 240 H 0.04 0.32 -0.14 -0.55 8.40 8.08 1pt6A1 ALA 240 HA 0.11 0.05 0.33 -0.75 4.34 4.07 1pt6A1 ALA 240 HB3 0.15 -0.02 -0.33 -0.04 1.41 1.17 1pt6A1 ARG 241 H 0.09 0.16 0.10 -0.55 8.46 8.25 1pt6A1 ARG 241 HA 0.04 0.06 0.57 -0.75 4.34 4.25 1pt6A1 ARG 241 HB2 0.06 -0.01 0.06 -0.04 1.90 1.96 1pt6A1 ARG 241 HB3 0.04 0.06 -0.01 -0.04 1.80 1.84 1pt6A1 ARG 241 HG2 0.04 -0.04 -0.02 -0.04 1.67 1.60 1pt6A1 ARG 241 HG3 0.05 0.09 -0.02 -0.04 1.67 1.75 1pt6A1 ARG 241 HD2 0.04 0.01 0.02 -0.04 3.22 3.26 1pt6A1 ARG 241 HD3 0.04 0.06 0.05 -0.04 3.22 3.34 1pt6A1 ARG 242 H 0.03 0.10 0.14 -0.55 8.46 8.17 1pt6A1 ARG 242 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1pt6A1 ARG 242 HB2 0.02 0.00 0.13 -0.04 1.90 2.01 1pt6A1 ARG 242 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 1pt6A1 ARG 242 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 1pt6A1 ARG 242 HG3 0.02 0.01 0.10 -0.04 1.67 1.76 1pt6A1 ARG 242 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1pt6A1 ARG 242 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 1pt6A1 GLY 243 H 0.01 0.12 0.18 -0.55 8.43 8.20 1pt6A1 GLY 243 HA2 0.01 -0.01 0.34 -0.51 4.01 3.83 1pt6A1 GLY 243 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1pt6A1 VAL 244 H 0.03 0.35 -0.38 -0.55 8.24 7.69 1pt6A1 VAL 244 HA 0.03 0.15 0.74 -0.75 4.13 4.29 1pt6A1 VAL 244 HB 0.06 0.02 0.01 -0.04 2.12 2.17 1pt6A1 VAL 244 HG13 0.07 0.09 -0.29 -0.04 0.97 0.80 1pt6A1 VAL 244 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 1pt6A1 LYS 245 H 0.03 0.31 0.23 -0.55 8.42 8.44 1pt6A1 LYS 245 HA -0.02 0.05 0.47 -0.75 4.32 4.07 1pt6A1 LYS 245 HB2 0.02 0.00 0.17 -0.04 1.87 2.02 1pt6A1 LYS 245 HB3 0.03 0.09 0.20 -0.04 1.79 2.07 1pt6A1 LYS 245 HG2 0.01 0.01 -0.26 -0.04 1.46 1.18 1pt6A1 LYS 245 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 1pt6A1 LYS 245 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1pt6A1 LYS 245 HD3 0.03 0.06 -0.01 -0.04 1.68 1.72 1pt6A1 LYS 245 HE2 0.05 0.02 -0.07 -0.04 2.99 2.95 1pt6A1 LYS 245 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1pt6A1 LYS 246 H -0.09 0.22 0.30 -0.55 8.42 8.30 1pt6A1 LYS 246 HA -0.02 0.22 0.92 -0.75 4.32 4.69 1pt6A1 LYS 246 HB2 -0.35 0.19 0.37 -0.04 1.87 2.04 1pt6A1 LYS 246 HB3 -1.10 -0.08 0.05 -0.04 1.79 0.62 1pt6A1 LYS 246 HG2 -0.34 -0.07 -0.01 -0.04 1.46 1.00 1pt6A1 LYS 246 HG3 -0.17 0.12 0.02 -0.04 1.46 1.39 1pt6A1 LYS 246 HD2 -0.32 0.21 0.09 -0.04 1.69 1.63 1pt6A1 LYS 246 HD3 -0.88 -0.08 0.03 -0.04 1.68 0.71 1pt6A1 LYS 246 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 1pt6A1 LYS 246 HE3 -0.06 -0.01 0.01 -0.04 2.99 2.89 1pt6A1 VAL 247 H 0.20 0.76 0.42 -0.55 8.24 9.07 1pt6A1 VAL 247 HA 0.09 0.29 1.05 -0.75 4.13 4.82 1pt6A1 VAL 247 HB 0.09 -0.06 0.02 -0.04 2.12 2.13 1pt6A1 VAL 247 HG13 0.25 -0.02 -0.18 -0.04 0.97 0.97 1pt6A1 VAL 247 HG23 0.06 0.01 -0.22 -0.04 0.95 0.76 1pt6A1 MET 248 H 0.16 0.83 0.38 -0.55 8.47 9.29 1pt6A1 MET 248 HA 0.23 0.27 1.04 -0.75 4.52 5.30 1pt6A1 MET 248 HB2 0.17 0.06 -0.02 -0.04 2.15 2.32 1pt6A1 MET 248 HB3 0.14 -0.08 0.01 -0.04 2.03 2.06 1pt6A1 MET 248 HG2 0.15 0.01 -0.01 -0.04 2.63 2.74 1pt6A1 MET 248 HG3 0.33 0.01 -0.04 -0.04 2.56 2.82 1pt6A1 MET 248 HE3 0.18 0.05 -0.11 -0.04 2.10 2.17 1pt6A1 VAL 249 H 0.14 0.59 0.30 -0.55 8.24 8.72 1pt6A1 VAL 249 HA 0.23 0.28 0.96 -0.75 4.13 4.85 1pt6A1 VAL 249 HB 0.10 -0.10 0.13 -0.04 2.12 2.21 1pt6A1 VAL 249 HG13 0.12 -0.02 -0.20 -0.04 0.97 0.83 1pt6A1 VAL 249 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 1pt6A1 ILE 250 H 0.17 0.90 0.33 -0.55 8.25 9.10 1pt6A1 ILE 250 HA 0.14 0.20 0.99 -0.75 4.18 4.76 1pt6A1 ILE 250 HB 0.13 0.02 0.18 -0.04 1.89 2.18 1pt6A1 ILE 250 HG12 0.08 -0.08 -0.06 -0.04 1.49 1.39 1pt6A1 ILE 250 HG13 0.12 -0.06 -0.29 -0.04 1.21 0.94 1pt6A1 ILE 250 HG23 0.14 -0.04 -0.12 -0.04 0.93 0.87 1pt6A1 ILE 250 HD13 0.07 0.03 -0.12 -0.04 0.88 0.82 1pt6A1 VAL 251 H 0.15 0.72 0.41 -0.55 8.24 8.97 1pt6A1 VAL 251 HA 0.04 0.25 1.09 -0.75 4.13 4.75 1pt6A1 VAL 251 HB 0.01 -0.07 0.19 -0.04 2.12 2.21 1pt6A1 VAL 251 HG13 -0.20 -0.02 -0.11 -0.04 0.97 0.60 1pt6A1 VAL 251 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 1pt6A1 THR 252 H 0.09 0.73 0.39 -0.55 8.28 8.94 1pt6A1 THR 252 HA 0.09 0.05 0.89 -0.75 4.39 4.66 1pt6A1 THR 252 HB 0.28 0.07 -0.31 -0.04 4.32 4.32 1pt6A1 THR 252 HG23 0.28 0.03 -0.08 -0.04 1.22 1.41 1pt6A1 ASP 253 H 0.07 0.11 0.15 -0.55 8.40 8.18 1pt6A1 ASP 253 HA 0.27 0.28 1.02 -0.75 4.63 5.44 1pt6A1 ASP 253 HB2 0.07 0.03 0.17 -0.04 2.71 2.94 1pt6A1 ASP 253 HB3 0.07 -0.02 -0.08 -0.04 2.70 2.63 1pt6A1 GLY 254 H -0.03 0.21 0.01 -0.55 8.43 8.07 1pt6A1 GLY 254 HA2 -0.96 0.12 0.65 -0.51 4.01 3.32 1pt6A1 GLY 254 HA3 -0.14 0.06 0.21 -0.51 4.01 3.63 1pt6A1 GLU 255 H -0.12 0.14 0.12 -0.55 8.60 8.20 1pt6A1 GLU 255 HA 0.15 0.09 0.62 -0.75 4.29 4.40 1pt6A1 GLU 255 HB2 0.11 0.01 0.06 -0.04 2.09 2.23 1pt6A1 GLU 255 HB3 0.12 0.11 0.01 -0.04 1.99 2.18 1pt6A1 GLU 255 HG2 0.20 0.07 -0.06 -0.04 2.34 2.51 1pt6A1 GLU 255 HG3 0.11 -0.08 0.02 -0.04 2.34 2.35 1pt6A1 SER 256 H 0.12 0.12 0.10 -0.55 8.46 8.26 1pt6A1 SER 256 HA 0.13 0.24 0.67 -0.75 4.49 4.77 1pt6A1 SER 256 HB2 0.08 -0.17 0.10 -0.04 3.95 3.93 1pt6A1 SER 256 HB3 0.10 -0.02 0.02 -0.04 3.93 3.99 1pt6A1 HIS 257 H 0.19 0.42 0.31 -0.55 8.41 8.77 1pt6A1 HIS 257 HA 0.06 0.17 0.64 -0.75 4.63 4.75 1pt6A1 HIS 257 HB2 0.05 -0.02 0.14 -0.04 3.26 3.38 1pt6A1 HIS 257 HB3 0.05 -0.05 0.12 -0.04 3.20 3.27 1pt6A1 HIS 257 HD2 0.05 0.00 0.14 -0.04 6.97 7.12 1pt6A1 HIS 257 HE1 0.03 0.04 -0.00 -0.04 7.75 7.78 1pt6A1 ASP 258 H 0.06 0.05 0.03 -0.55 8.40 8.00 1pt6A1 ASP 258 HA -0.03 0.17 0.55 -0.75 4.63 4.58 1pt6A1 ASP 258 HB2 -0.15 -0.01 0.13 -0.04 2.71 2.65 1pt6A1 ASP 258 HB3 -0.12 0.14 0.09 -0.04 2.70 2.78 1pt6A1 ASN 259 H 0.12 0.51 -0.09 -0.55 8.53 8.52 1pt6A1 ASN 259 HA 0.05 0.03 0.36 -0.75 4.76 4.45 1pt6A1 ASN 259 HB2 0.09 0.13 0.06 -0.04 2.88 3.12 1pt6A1 ASN 259 HB3 0.09 0.01 0.04 -0.04 2.79 2.89 1pt6A1 ASN 259 HD21 0.06 0.05 0.01 -0.04 7.03 7.10 1pt6A1 ASN 259 HD22 0.08 -0.05 0.03 -0.04 7.74 7.76 1pt6A1 HIS 260 H 0.18 0.07 -0.05 -0.55 8.41 8.06 1pt6A1 HIS 260 HA -0.01 0.14 0.44 -0.75 4.63 4.45 1pt6A1 HIS 260 HB2 -0.01 0.11 0.09 -0.04 3.26 3.41 1pt6A1 HIS 260 HB3 -0.01 -0.03 0.16 -0.04 3.20 3.28 1pt6A1 HIS 260 HD2 -0.02 0.05 -0.06 -0.04 6.97 6.89 1pt6A1 HIS 260 HE1 -0.09 0.03 0.01 -0.04 7.75 7.65 1pt6A1 ARG 261 H -0.34 0.06 -0.17 -0.55 8.46 7.45 1pt6A1 ARG 261 HA -0.11 0.13 0.35 -0.75 4.34 3.97 1pt6A1 ARG 261 HB2 -0.15 -0.01 -0.07 -0.04 1.90 1.63 1pt6A1 ARG 261 HB3 -0.13 0.06 0.09 -0.04 1.80 1.77 1pt6A1 ARG 261 HG2 -0.41 0.07 -0.00 -0.04 1.67 1.28 1pt6A1 ARG 261 HG3 -0.57 -0.11 0.05 -0.04 1.67 0.99 1pt6A1 ARG 261 HD2 -0.19 0.06 -0.02 -0.04 3.22 3.04 1pt6A1 ARG 261 HD3 -0.18 -0.08 -0.02 -0.04 3.22 2.90 1pt6A1 LEU 262 H -0.03 0.17 -0.98 -0.55 8.37 7.00 1pt6A1 LEU 262 HA -0.03 -0.03 0.36 -0.75 4.35 3.90 1pt6A1 LEU 262 HB2 0.01 0.42 0.15 -0.04 1.64 2.18 1pt6A1 LEU 262 HB3 -0.00 0.08 -0.07 -0.04 1.64 1.61 1pt6A1 LEU 262 HG 0.00 -0.11 -0.01 -0.04 1.64 1.48 1pt6A1 LEU 262 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1pt6A1 LEU 262 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1pt6A1 LYS 263 H -0.00 0.32 -0.02 -0.55 8.42 8.16 1pt6A1 LYS 263 HA -0.01 0.10 0.36 -0.75 4.32 4.02 1pt6A1 LYS 263 HB2 0.00 0.02 0.13 -0.04 1.87 1.98 1pt6A1 LYS 263 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 1pt6A1 LYS 263 HG2 -0.01 0.00 -0.21 -0.04 1.46 1.20 1pt6A1 LYS 263 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1pt6A1 LYS 263 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1pt6A1 LYS 263 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1pt6A1 LYS 263 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1pt6A1 LYS 263 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1pt6A1 LYS 264 H -0.02 0.15 -0.40 -0.55 8.42 7.60 1pt6A1 LYS 264 HA -0.02 0.09 0.46 -0.75 4.32 4.10 1pt6A1 LYS 264 HB2 -0.02 -0.01 0.04 -0.04 1.87 1.84 1pt6A1 LYS 264 HB3 -0.03 0.05 0.10 -0.04 1.79 1.86 1pt6A1 LYS 264 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.33 1pt6A1 LYS 264 HG3 -0.03 0.03 -0.28 -0.04 1.46 1.14 1pt6A1 LYS 264 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1pt6A1 LYS 264 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1pt6A1 LYS 264 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1pt6A1 LYS 264 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1pt6A1 VAL 265 H -0.03 0.45 0.01 -0.55 8.24 8.11 1pt6A1 VAL 265 HA -0.03 0.03 0.41 -0.75 4.13 3.79 1pt6A1 VAL 265 HB -0.04 0.01 0.17 -0.04 2.12 2.23 1pt6A1 VAL 265 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.70 1pt6A1 VAL 265 HG23 -0.05 0.04 0.02 -0.04 0.95 0.92 1pt6A1 ILE 266 H -0.02 0.72 -0.04 -0.55 8.25 8.35 1pt6A1 ILE 266 HA -0.02 0.04 0.39 -0.75 4.18 3.83 1pt6A1 ILE 266 HB -0.03 0.05 0.05 -0.04 1.89 1.92 1pt6A1 ILE 266 HG12 -0.02 0.10 0.05 -0.04 1.49 1.58 1pt6A1 ILE 266 HG13 -0.02 0.01 -0.09 -0.04 1.21 1.07 1pt6A1 ILE 266 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.87 1pt6A1 ILE 266 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.82 1pt6A1 GLN 267 H -0.02 0.38 -0.28 -0.55 8.47 8.00 1pt6A1 GLN 267 HA -0.03 0.03 0.54 -0.75 4.36 4.15 1pt6A1 GLN 267 HB2 -0.02 0.06 0.16 -0.04 2.15 2.31 1pt6A1 GLN 267 HB3 -0.02 0.06 0.17 -0.04 2.02 2.20 1pt6A1 GLN 267 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 1pt6A1 GLN 267 HG3 -0.02 -0.00 -0.20 -0.04 2.39 2.12 1pt6A1 GLN 267 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 1pt6A1 GLN 267 HE22 -0.02 -0.04 0.06 -0.04 7.69 7.65 1pt6A1 ASP 268 H -0.02 0.58 -0.08 -0.55 8.40 8.33 1pt6A1 ASP 268 HA -0.02 0.00 0.49 -0.75 4.63 4.35 1pt6A1 ASP 268 HB2 -0.01 0.13 0.15 -0.04 2.71 2.94 1pt6A1 ASP 268 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1pt6A1 CYS 269 H -0.03 0.38 -0.28 -0.55 8.50 8.02 1pt6A1 CYS 269 HA -0.04 0.05 0.38 -0.75 4.58 4.22 1pt6A1 CYS 269 HB2 -0.03 0.13 0.17 -0.04 2.97 3.19 1pt6A1 CYS 269 HB3 -0.04 0.07 -0.02 -0.04 2.97 2.95 1pt6A1 GLU 270 H -0.04 0.54 -0.03 -0.55 8.60 8.52 1pt6A1 GLU 270 HA -0.06 0.02 0.50 -0.75 4.29 3.99 1pt6A1 GLU 270 HB2 -0.04 0.14 0.24 -0.04 2.09 2.39 1pt6A1 GLU 270 HB3 -0.04 -0.06 -0.00 -0.04 1.99 1.84 1pt6A1 GLU 270 HG2 -0.06 0.14 0.10 -0.04 2.34 2.49 1pt6A1 GLU 270 HG3 -0.05 -0.07 0.03 -0.04 2.34 2.21 1pt6A1 ASP 271 H -0.03 0.53 -0.18 -0.55 8.40 8.17 1pt6A1 ASP 271 HA -0.03 -0.02 0.43 -0.75 4.63 4.25 1pt6A1 ASP 271 HB2 -0.02 0.16 0.18 -0.04 2.71 2.98 1pt6A1 ASP 271 HB3 -0.02 -0.07 0.02 -0.04 2.70 2.59 1pt6A1 GLU 272 H -0.04 0.35 -0.45 -0.55 8.60 7.91 1pt6A1 GLU 272 HA -0.04 0.08 0.60 -0.75 4.29 4.17 1pt6A1 GLU 272 HB2 -0.06 0.04 0.05 -0.04 2.09 2.08 1pt6A1 GLU 272 HB3 -0.07 -0.02 0.12 -0.04 1.99 1.99 1pt6A1 GLU 272 HG2 -0.02 -0.05 -0.06 -0.04 2.34 2.16 1pt6A1 GLU 272 HG3 -0.03 0.05 -0.04 -0.04 2.34 2.28 1pt6A1 ASN 273 H -0.06 0.34 -0.59 -0.55 8.53 7.68 1pt6A1 ASN 273 HA -0.07 -0.01 0.34 -0.75 4.76 4.27 1pt6A1 ASN 273 HB2 -0.06 0.05 -0.02 -0.04 2.88 2.81 1pt6A1 ASN 273 HB3 -0.06 -0.06 0.15 -0.04 2.79 2.79 1pt6A1 ASN 273 HD21 -0.03 -0.06 0.01 -0.04 7.03 6.91 1pt6A1 ASN 273 HD22 -0.04 0.00 -0.09 -0.04 7.74 7.58 1pt6A1 ILE 274 H -0.09 0.35 -0.07 -0.55 8.25 7.89 1pt6A1 ILE 274 HA -0.19 0.26 0.82 -0.75 4.18 4.32 1pt6A1 ILE 274 HB -0.10 -0.11 0.03 -0.04 1.89 1.67 1pt6A1 ILE 274 HG12 -0.52 0.00 -0.04 -0.04 1.49 0.89 1pt6A1 ILE 274 HG13 -0.20 0.20 -0.48 -0.04 1.21 0.69 1pt6A1 ILE 274 HG23 -0.13 -0.02 -0.31 -0.04 0.93 0.43 1pt6A1 ILE 274 HD13 -0.09 -0.05 -0.06 -0.04 0.88 0.65 1pt6A1 GLN 275 H -0.07 0.49 0.20 -0.55 8.47 8.55 1pt6A1 GLN 275 HA -0.15 -0.00 0.58 -0.75 4.36 4.03 1pt6A1 GLN 275 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 1pt6A1 GLN 275 HB3 0.05 0.02 0.18 -0.04 2.02 2.23 1pt6A1 GLN 275 HG2 -0.19 -0.02 -0.15 -0.04 2.40 2.01 1pt6A1 GLN 275 HG3 -0.11 -0.02 0.02 -0.04 2.39 2.24 1pt6A1 GLN 275 HE21 0.25 0.10 -0.04 -0.04 6.97 7.24 1pt6A1 GLN 275 HE22 0.40 -0.04 -0.09 -0.04 7.69 7.92 1pt6A1 ARG 276 H -0.23 0.12 0.25 -0.55 8.46 8.04 1pt6A1 ARG 276 HA 0.08 0.27 1.11 -0.75 4.34 5.05 1pt6A1 ARG 276 HB2 -0.07 -0.03 0.18 -0.04 1.90 1.94 1pt6A1 ARG 276 HB3 0.04 -0.03 -0.07 -0.04 1.80 1.70 1pt6A1 ARG 276 HG2 0.03 -0.07 -0.16 -0.04 1.67 1.43 1pt6A1 ARG 276 HG3 -0.05 0.21 -0.27 -0.04 1.67 1.52 1pt6A1 ARG 276 HD2 0.00 -0.10 -0.04 -0.04 3.22 3.04 1pt6A1 ARG 276 HD3 -0.02 -0.07 -0.05 -0.04 3.22 3.04 1pt6A1 PHE 277 H 0.38 0.72 0.41 -0.55 8.34 9.30 1pt6A1 PHE 277 HA 0.25 0.31 1.02 -0.75 4.62 5.44 1pt6A1 PHE 277 HB2 0.12 -0.09 0.20 -0.04 3.15 3.35 1pt6A1 PHE 277 HB3 0.22 0.01 0.08 -0.04 3.06 3.33 1pt6A1 PHE 277 HD2 0.21 0.06 -0.01 -0.04 7.28 7.50 1pt6A1 PHE 277 HE2 -0.00 0.05 -0.13 -0.04 7.38 7.26 1pt6A1 PHE 277 HZ -0.01 0.15 -0.32 -0.04 7.32 7.09 1pt6A1 SER 278 H 0.34 0.67 0.36 -0.55 8.46 9.28 1pt6A1 SER 278 HA 0.20 0.24 1.07 -0.75 4.49 5.24 1pt6A1 SER 278 HB2 0.19 -0.11 0.01 -0.04 3.95 4.00 1pt6A1 SER 278 HB3 0.16 0.02 -0.23 -0.04 3.93 3.83 1pt6A1 ILE 279 H 0.13 0.57 0.31 -0.55 8.25 8.71 1pt6A1 ILE 279 HA -0.04 0.27 1.02 -0.75 4.18 4.68 1pt6A1 ILE 279 HB -0.06 -0.07 0.17 -0.04 1.89 1.89 1pt6A1 ILE 279 HG12 -0.13 0.01 -0.15 -0.04 1.49 1.19 1pt6A1 ILE 279 HG13 0.10 -0.01 -0.68 -0.04 1.21 0.58 1pt6A1 ILE 279 HG23 -0.19 -0.03 -0.17 -0.04 0.93 0.50 1pt6A1 ILE 279 HD13 -0.10 -0.00 -0.20 -0.04 0.88 0.53 1pt6A1 ALA 280 H -0.15 0.63 0.31 -0.55 8.40 8.65 1pt6A1 ALA 280 HA 0.04 0.20 0.89 -0.75 4.34 4.72 1pt6A1 ALA 280 HB3 -0.28 -0.02 0.03 -0.04 1.41 1.10 1pt6A1 ILE 281 H 0.17 0.73 0.35 -0.55 8.25 8.96 1pt6A1 ILE 281 HA 0.01 0.25 0.87 -0.75 4.18 4.55 1pt6A1 ILE 281 HB 0.07 -0.03 0.04 -0.04 1.89 1.92 1pt6A1 ILE 281 HG12 -0.10 0.02 -0.19 -0.04 1.49 1.18 1pt6A1 ILE 281 HG13 -0.06 0.06 -0.31 -0.04 1.21 0.87 1pt6A1 ILE 281 HG23 0.02 -0.07 -0.23 -0.04 0.93 0.61 1pt6A1 ILE 281 HD13 -0.12 -0.01 -0.16 -0.04 0.88 0.55 1pt6A1 LEU 282 H 0.06 0.74 0.13 -0.55 8.37 8.75 1pt6A1 LEU 282 HA 0.27 0.07 0.47 -0.75 4.35 4.41 1pt6A1 LEU 282 HB2 0.07 0.13 0.11 -0.04 1.64 1.91 1pt6A1 LEU 282 HB3 0.12 -0.03 0.13 -0.04 1.64 1.82 1pt6A1 LEU 282 HG 0.18 -0.07 -0.02 -0.04 1.64 1.69 1pt6A1 LEU 282 HD13 -0.06 0.01 -0.30 -0.04 0.93 0.54 1pt6A1 LEU 282 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 1pt6A1 GLY 283 H 0.09 -0.02 -0.35 -0.55 8.43 7.60 1pt6A1 GLY 283 HA2 0.08 0.18 0.43 -0.51 4.01 4.19 1pt6A1 GLY 283 HA3 0.08 -0.11 0.43 -0.51 4.01 3.90 1pt6A1 SER 284 H 0.11 0.12 -0.03 -0.55 8.46 8.11 1pt6A1 SER 284 HA 0.08 0.11 0.32 -0.75 4.49 4.25 1pt6A1 SER 284 HB2 0.09 0.16 0.08 -0.04 3.95 4.25 1pt6A1 SER 284 HB3 0.14 0.04 0.09 -0.04 3.93 4.15 1pt6A1 TYR 285 H 0.30 0.13 -0.27 -0.55 8.29 7.89 1pt6A1 TYR 285 HA -0.01 0.06 0.38 -0.75 4.56 4.24 1pt6A1 TYR 285 HB2 0.10 0.05 0.09 -0.04 3.06 3.26 1pt6A1 TYR 285 HB3 0.07 0.06 -0.18 -0.04 2.98 2.90 1pt6A1 TYR 285 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.96 1pt6A1 TYR 285 HE2 -0.15 -0.01 0.08 -0.04 6.85 6.74 1pt6A1 ASN 286 H 0.19 0.61 0.08 -0.55 8.53 8.86 1pt6A1 ASN 286 HA 0.09 0.02 0.57 -0.75 4.76 4.69 1pt6A1 ASN 286 HB2 0.09 0.15 0.16 -0.04 2.88 3.24 1pt6A1 ASN 286 HB3 0.07 -0.03 0.04 -0.04 2.79 2.83 1pt6A1 ASN 286 HD21 0.08 -0.08 0.02 -0.04 7.03 7.01 1pt6A1 ASN 286 HD22 0.07 0.02 0.00 -0.04 7.74 7.80 1pt6A1 ARG 287 H 0.08 0.42 -0.30 -0.55 8.46 8.11 1pt6A1 ARG 287 HA 0.03 0.05 0.56 -0.75 4.34 4.23 1pt6A1 ARG 287 HB2 0.05 0.08 0.16 -0.04 1.90 2.14 1pt6A1 ARG 287 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 1pt6A1 ARG 287 HG2 0.05 -0.03 0.03 -0.04 1.67 1.68 1pt6A1 ARG 287 HG3 0.06 0.17 0.03 -0.04 1.67 1.90 1pt6A1 ARG 287 HD2 0.04 0.01 0.01 -0.04 3.22 3.25 1pt6A1 ARG 287 HD3 0.07 -0.07 -0.00 -0.04 3.22 3.17 1pt6A1 GLY 288 H 0.02 0.34 -0.11 -0.55 8.43 8.13 1pt6A1 GLY 288 HA2 -0.02 0.13 0.81 -0.51 4.01 4.42 1pt6A1 GLY 288 HA3 -0.05 -0.06 0.38 -0.51 4.01 3.76 1pt6A1 ASN 289 H 0.02 0.25 -0.44 -0.55 8.53 7.81 1pt6A1 ASN 289 HA 0.02 0.03 0.32 -0.75 4.76 4.37 1pt6A1 ASN 289 HB2 0.00 0.01 -0.09 -0.04 2.88 2.76 1pt6A1 ASN 289 HB3 -0.01 0.14 0.04 -0.04 2.79 2.92 1pt6A1 ASN 289 HD21 0.01 -0.04 0.03 -0.04 7.03 6.98 1pt6A1 ASN 289 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1pt6A1 LEU 290 H 0.01 0.59 -0.02 -0.55 8.37 8.40 1pt6A1 LEU 290 HA -0.07 0.13 0.57 -0.75 4.35 4.22 1pt6A1 LEU 290 HB2 -0.24 0.08 0.07 -0.04 1.64 1.51 1pt6A1 LEU 290 HB3 -0.34 -0.03 -0.13 -0.04 1.64 1.10 1pt6A1 LEU 290 HG -0.28 -0.06 0.06 -0.04 1.64 1.32 1pt6A1 LEU 290 HD13 -0.15 0.04 -0.12 -0.04 0.93 0.65 1pt6A1 LEU 290 HD23 -0.89 -0.02 0.00 -0.04 0.89 -0.06 1pt6A1 SER 291 H 0.01 0.15 0.16 -0.55 8.46 8.24 1pt6A1 SER 291 HA 0.09 0.11 0.63 -0.75 4.49 4.57 1pt6A1 SER 291 HB2 0.04 0.13 0.17 -0.04 3.95 4.25 1pt6A1 SER 291 HB3 0.08 -0.04 0.16 -0.04 3.93 4.09 1pt6A1 THR 292 H 0.15 0.24 0.16 -0.55 8.28 8.28 1pt6A1 THR 292 HA 0.38 0.16 0.80 -0.75 4.39 4.98 1pt6A1 THR 292 HB 0.17 -0.05 0.13 -0.04 4.32 4.53 1pt6A1 THR 292 HG23 0.27 0.07 -0.07 -0.04 1.22 1.44 1pt6A1 GLU 293 H 0.12 0.12 -0.13 -0.55 8.60 8.16 1pt6A1 GLU 293 HA 0.04 0.15 0.32 -0.75 4.29 4.05 1pt6A1 GLU 293 HB2 0.06 -0.03 0.13 -0.04 2.09 2.20 1pt6A1 GLU 293 HB3 0.04 0.08 -0.04 -0.04 1.99 2.03 1pt6A1 GLU 293 HG2 0.03 0.08 0.01 -0.04 2.34 2.41 1pt6A1 GLU 293 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 1pt6A1 LYS 294 H 0.10 0.13 -0.06 -0.55 8.42 8.05 1pt6A1 LYS 294 HA 0.05 0.14 0.40 -0.75 4.32 4.16 1pt6A1 LYS 294 HB2 0.13 -0.02 -0.02 -0.04 1.87 1.93 1pt6A1 LYS 294 HB3 0.09 0.04 -0.06 -0.04 1.79 1.82 1pt6A1 LYS 294 HG2 0.05 0.06 0.01 -0.04 1.46 1.55 1pt6A1 LYS 294 HG3 0.07 -0.06 0.04 -0.04 1.46 1.46 1pt6A1 LYS 294 HD2 0.08 -0.00 -0.00 -0.04 1.69 1.72 1pt6A1 LYS 294 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1pt6A1 LYS 294 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1pt6A1 LYS 294 HE3 0.04 0.04 0.00 -0.04 2.99 3.03 1pt6A1 PHE 295 H 0.25 0.07 -0.47 -0.55 8.34 7.63 1pt6A1 PHE 295 HA -0.00 0.02 0.38 -0.75 4.62 4.26 1pt6A1 PHE 295 HB2 -0.07 0.01 0.02 -0.04 3.15 3.07 1pt6A1 PHE 295 HB3 -0.07 0.06 0.04 -0.04 3.06 3.05 1pt6A1 PHE 295 HD2 -0.24 -0.02 -0.15 -0.04 7.28 6.83 1pt6A1 PHE 295 HE2 -0.13 0.09 -0.31 -0.04 7.38 6.98 1pt6A1 PHE 295 HZ -0.09 0.05 -0.19 -0.04 7.32 7.06 1pt6A1 VAL 296 H -0.04 0.62 -0.10 -0.55 8.24 8.16 1pt6A1 VAL 296 HA -0.36 -0.02 0.27 -0.75 4.13 3.27 1pt6A1 VAL 296 HB -0.06 0.12 0.15 -0.04 2.12 2.29 1pt6A1 VAL 296 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.70 1pt6A1 VAL 296 HG23 -0.09 -0.01 0.01 -0.04 0.95 0.83 1pt6A1 GLU 297 H -0.06 0.46 -0.24 -0.55 8.60 8.21 1pt6A1 GLU 297 HA -0.17 0.05 0.44 -0.75 4.29 3.85 1pt6A1 GLU 297 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1pt6A1 GLU 297 HB3 -0.04 -0.00 -0.05 -0.04 1.99 1.86 1pt6A1 GLU 297 HG2 -0.04 0.08 0.01 -0.04 2.34 2.35 1pt6A1 GLU 297 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1pt6A1 GLU 298 H -0.01 0.56 -0.17 -0.55 8.60 8.44 1pt6A1 GLU 298 HA -0.01 0.04 0.42 -0.75 4.29 3.98 1pt6A1 GLU 298 HB2 0.07 0.02 0.15 -0.04 2.09 2.28 1pt6A1 GLU 298 HB3 0.12 0.11 0.20 -0.04 1.99 2.37 1pt6A1 GLU 298 HG2 0.07 0.03 -0.21 -0.04 2.34 2.18 1pt6A1 GLU 298 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1pt6A1 ILE 299 H -0.11 0.44 -0.18 -0.55 8.25 7.85 1pt6A1 ILE 299 HA 0.04 0.01 0.23 -0.75 4.18 3.71 1pt6A1 ILE 299 HB -0.01 0.06 -0.02 -0.04 1.89 1.88 1pt6A1 ILE 299 HG12 -0.25 0.31 -0.08 -0.04 1.49 1.42 1pt6A1 ILE 299 HG13 -0.21 -0.07 -0.13 -0.04 1.21 0.75 1pt6A1 ILE 299 HG23 0.23 -0.00 -0.30 -0.04 0.93 0.82 1pt6A1 ILE 299 HD13 0.27 -0.03 -0.16 -0.04 0.88 0.92 1pt6A1 LYS 300 H -0.50 0.57 -0.10 -0.55 8.42 7.83 1pt6A1 LYS 300 HA -0.61 0.01 0.42 -0.75 4.32 3.39 1pt6A1 LYS 300 HB2 -0.45 0.11 0.16 -0.04 1.87 1.66 1pt6A1 LYS 300 HB3 -0.31 -0.01 -0.09 -0.04 1.79 1.33 1pt6A1 LYS 300 HG2 -0.75 0.00 -0.00 -0.04 1.46 0.66 1pt6A1 LYS 300 HG3 -1.83 -0.02 -0.02 -0.04 1.46 -0.45 1pt6A1 LYS 300 HD2 -0.30 -0.02 -0.09 -0.04 1.69 1.25 1pt6A1 LYS 300 HD3 -0.22 -0.03 -0.06 -0.04 1.68 1.33 1pt6A1 LYS 300 HE2 -0.06 0.02 -0.09 -0.04 2.99 2.83 1pt6A1 LYS 300 HE3 -0.26 -0.03 -0.10 -0.04 2.99 2.56 1pt6A1 SER 301 H -0.15 0.37 -0.42 -0.55 8.46 7.73 1pt6A1 SER 301 HA -0.08 0.03 0.32 -0.75 4.49 4.00 1pt6A1 SER 301 HB2 -0.05 -0.09 0.07 -0.04 3.95 3.84 1pt6A1 SER 301 HB3 -0.07 0.10 0.11 -0.04 3.93 4.03 1pt6A1 ILE 302 H -0.04 0.22 -0.41 -0.55 8.25 7.47 1pt6A1 ILE 302 HA -0.02 0.01 0.57 -0.75 4.18 3.98 1pt6A1 ILE 302 HB 0.05 0.17 0.07 -0.04 1.89 2.13 1pt6A1 ILE 302 HG12 0.01 -0.06 -0.05 -0.04 1.49 1.34 1pt6A1 ILE 302 HG13 0.01 0.12 -0.05 -0.04 1.21 1.25 1pt6A1 ILE 302 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.70 1pt6A1 ILE 302 HD13 0.06 -0.07 -0.12 -0.04 0.88 0.71 1pt6A1 ALA 303 H 0.00 0.22 -0.21 -0.55 8.40 7.87 1pt6A1 ALA 303 HA 0.00 0.03 0.37 -0.75 4.34 3.99 1pt6A1 ALA 303 HB3 0.11 -0.01 0.00 -0.04 1.41 1.47 1pt6A1 SER 304 H -0.28 0.50 0.31 -0.55 8.46 8.44 1pt6A1 SER 304 HA -0.23 0.05 0.59 -0.75 4.49 4.15 1pt6A1 SER 304 HB2 -1.49 0.04 0.07 -0.04 3.95 2.53 1pt6A1 SER 304 HB3 -0.57 0.10 0.09 -0.04 3.93 3.50 1pt6A1 GLU 305 H -0.17 0.11 0.14 -0.55 8.60 8.14 1pt6A1 GLU 305 HA -0.02 -0.09 0.58 -0.75 4.29 4.01 1pt6A1 GLU 305 HB2 -0.06 0.04 0.13 -0.04 2.09 2.16 1pt6A1 GLU 305 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 1pt6A1 GLU 305 HG2 -0.04 -0.13 0.05 -0.04 2.34 2.18 1pt6A1 GLU 305 HG3 -0.07 0.14 -0.03 -0.04 2.34 2.34 1pt6A1 PRO 306 HA 0.02 -0.02 0.46 -0.51 4.44 4.39 1pt6A1 PRO 306 HB2 0.02 -0.12 0.01 -0.04 2.28 2.15 1pt6A1 PRO 306 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 1pt6A1 PRO 306 HG2 0.03 -0.00 0.11 -0.04 2.03 2.13 1pt6A1 PRO 306 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 1pt6A1 PRO 306 HD2 0.24 0.17 0.26 -0.04 3.68 4.31 1pt6A1 PRO 306 HD3 0.06 0.11 0.20 -0.04 3.65 3.98 1pt6A1 THR 307 H 0.01 0.12 0.18 -0.55 8.28 8.04 1pt6A1 THR 307 HA 0.06 0.30 0.42 -0.75 4.39 4.41 1pt6A1 THR 307 HB -0.01 -0.08 0.12 -0.04 4.32 4.30 1pt6A1 THR 307 HG23 -0.05 0.03 -0.04 -0.04 1.22 1.12 1pt6A1 GLU 308 H 0.01 0.03 -0.15 -0.55 8.60 7.94 1pt6A1 GLU 308 HA -0.00 0.12 0.37 -0.75 4.29 4.02 1pt6A1 GLU 308 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1pt6A1 GLU 308 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.97 1pt6A1 GLU 308 HG2 -0.03 0.13 -0.30 -0.04 2.34 2.09 1pt6A1 GLU 308 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.24 1pt6A1 LYS 309 H -0.02 0.18 -0.36 -0.55 8.42 7.67 1pt6A1 LYS 309 HA -0.11 0.10 0.75 -0.75 4.32 4.31 1pt6A1 LYS 309 HB2 -0.09 -0.09 0.05 -0.04 1.87 1.69 1pt6A1 LYS 309 HB3 -0.17 0.13 0.09 -0.04 1.79 1.79 1pt6A1 LYS 309 HG2 -0.63 0.06 -0.35 -0.04 1.46 0.50 1pt6A1 LYS 309 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.29 1pt6A1 LYS 309 HD2 -0.08 -0.06 -0.01 -0.04 1.69 1.50 1pt6A1 LYS 309 HD3 -0.22 0.01 -0.04 -0.04 1.68 1.39 1pt6A1 LYS 309 HE2 -0.33 0.01 -0.10 -0.04 2.99 2.53 1pt6A1 LYS 309 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1pt6A1 HIS 310 H 0.05 0.27 -0.00 -0.55 8.41 8.19 1pt6A1 HIS 310 HA 0.04 0.12 0.56 -0.75 4.63 4.59 1pt6A1 HIS 310 HB2 -0.11 0.23 0.11 -0.04 3.26 3.45 1pt6A1 HIS 310 HB3 -0.28 0.09 0.35 -0.04 3.20 3.33 1pt6A1 HIS 310 HD2 -1.52 -0.03 -0.20 -0.04 6.97 5.17 1pt6A1 HIS 310 HE1 -0.10 0.00 -0.21 -0.04 7.75 7.40 1pt6A1 PHE 311 H 0.08 0.48 0.04 -0.55 8.34 8.39 1pt6A1 PHE 311 HA 0.12 0.25 1.06 -0.75 4.62 5.29 1pt6A1 PHE 311 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 1pt6A1 PHE 311 HB3 -0.06 0.11 0.12 -0.04 3.06 3.19 1pt6A1 PHE 311 HD2 -0.03 0.05 -0.22 -0.04 7.28 7.04 1pt6A1 PHE 311 HE2 -0.10 -0.09 -0.16 -0.04 7.38 6.98 1pt6A1 PHE 311 HZ -0.16 -0.11 -0.08 -0.04 7.32 6.92 1pt6A1 PHE 312 H -0.40 0.59 0.36 -0.55 8.34 8.34 1pt6A1 PHE 312 HA -0.38 0.16 0.87 -0.75 4.62 4.51 1pt6A1 PHE 312 HB2 -0.21 -0.02 0.13 -0.04 3.15 3.01 1pt6A1 PHE 312 HB3 -0.20 -0.07 -0.11 -0.04 3.06 2.65 1pt6A1 PHE 312 HD2 -0.01 0.02 -0.14 -0.04 7.28 7.10 1pt6A1 PHE 312 HE2 0.12 0.01 -0.10 -0.04 7.38 7.36 1pt6A1 PHE 312 HZ 0.01 0.05 -0.22 -0.04 7.32 7.11 1pt6A1 ASN 313 H -0.34 0.26 0.11 -0.55 8.53 8.02 1pt6A1 ASN 313 HA -0.27 0.11 0.84 -0.75 4.76 4.69 1pt6A1 ASN 313 HB2 -0.02 0.02 0.02 -0.04 2.88 2.86 1pt6A1 ASN 313 HB3 -0.06 0.02 0.15 -0.04 2.79 2.86 1pt6A1 ASN 313 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.94 1pt6A1 ASN 313 HD22 0.12 0.03 -0.03 -0.04 7.74 7.81 1pt6A1 VAL 314 H -0.09 0.74 0.27 -0.55 8.24 8.61 1pt6A1 VAL 314 HA -0.03 0.16 0.81 -0.75 4.13 4.32 1pt6A1 VAL 314 HB -0.08 0.03 0.03 -0.04 2.12 2.06 1pt6A1 VAL 314 HG13 -0.07 -0.05 -0.24 -0.04 0.97 0.57 1pt6A1 VAL 314 HG23 -0.09 0.03 -0.25 -0.04 0.95 0.60 1pt6A1 SER 315 H -0.00 0.23 0.13 -0.55 8.46 8.27 1pt6A1 SER 315 HA 0.03 0.08 0.27 -0.75 4.49 4.11 1pt6A1 SER 315 HB2 0.03 0.04 0.00 -0.04 3.95 3.97 1pt6A1 SER 315 HB3 0.02 0.08 0.08 -0.04 3.93 4.07 1pt6A1 ASP 316 H -0.00 0.25 -0.06 -0.55 8.40 8.04 1pt6A1 ASP 316 HA 0.03 -0.00 0.64 -0.75 4.63 4.55 1pt6A1 ASP 316 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 1pt6A1 ASP 316 HB3 0.04 0.23 -0.19 -0.04 2.70 2.74 1pt6A1 GLU 317 H 0.02 0.25 0.17 -0.55 8.60 8.49 1pt6A1 GLU 317 HA -0.06 0.08 0.25 -0.75 4.29 3.80 1pt6A1 GLU 317 HB2 0.00 0.13 0.13 -0.04 2.09 2.31 1pt6A1 GLU 317 HB3 -0.05 0.05 -0.14 -0.04 1.99 1.81 1pt6A1 GLU 317 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 1pt6A1 GLU 317 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1pt6A1 LEU 318 H -0.01 0.12 -0.07 -0.55 8.37 7.86 1pt6A1 LEU 318 HA -0.04 0.11 0.51 -0.75 4.35 4.18 1pt6A1 LEU 318 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.60 1pt6A1 LEU 318 HB3 -0.01 0.08 0.02 -0.04 1.64 1.69 1pt6A1 LEU 318 HG -0.02 -0.05 0.09 -0.04 1.64 1.61 1pt6A1 LEU 318 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1pt6A1 LEU 318 HD23 -0.03 0.01 0.04 -0.04 0.89 0.86 1pt6A1 ALA 319 H -0.02 0.14 -0.41 -0.55 8.40 7.57 1pt6A1 ALA 319 HA -0.01 0.17 0.66 -0.75 4.34 4.41 1pt6A1 ALA 319 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1pt6A1 LEU 320 H -0.06 0.44 -0.35 -0.55 8.37 7.85 1pt6A1 LEU 320 HA -0.13 0.02 0.30 -0.75 4.35 3.78 1pt6A1 LEU 320 HB2 -0.13 0.28 0.14 -0.04 1.64 1.89 1pt6A1 LEU 320 HB3 -0.21 0.02 -0.06 -0.04 1.64 1.35 1pt6A1 LEU 320 HG -0.22 -0.09 -0.04 -0.04 1.64 1.25 1pt6A1 LEU 320 HD13 -0.47 0.00 -0.08 -0.04 0.93 0.34 1pt6A1 LEU 320 HD23 -0.59 -0.00 -0.08 -0.04 0.89 0.18 1pt6A1 VAL 321 H 0.01 0.22 -0.24 -0.55 8.24 7.68 1pt6A1 VAL 321 HA 0.12 0.07 0.27 -0.75 4.13 3.84 1pt6A1 VAL 321 HB 0.00 0.02 0.02 -0.04 2.12 2.12 1pt6A1 VAL 321 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1pt6A1 VAL 321 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.91 1pt6A1 THR 322 H 0.01 0.40 -0.57 -0.55 8.28 7.57 1pt6A1 THR 322 HA 0.01 0.09 0.41 -0.75 4.39 4.14 1pt6A1 THR 322 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 1pt6A1 THR 322 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 1pt6A1 ILE 323 H 0.01 0.46 -0.19 -0.55 8.25 7.98 1pt6A1 ILE 323 HA 0.04 0.15 0.74 -0.75 4.18 4.35 1pt6A1 ILE 323 HB -0.22 -0.01 0.09 -0.04 1.89 1.70 1pt6A1 ILE 323 HG12 -0.05 0.26 0.07 -0.04 1.49 1.73 1pt6A1 ILE 323 HG13 -0.04 -0.00 -0.33 -0.04 1.21 0.79 1pt6A1 ILE 323 HG23 0.05 0.00 -0.06 -0.04 0.93 0.88 1pt6A1 ILE 323 HD13 -0.50 -0.02 -0.11 -0.04 0.88 0.22 1pt6A1 VAL 324 H -0.00 0.35 -0.37 -0.55 8.24 7.67 1pt6A1 VAL 324 HA -0.10 0.04 0.08 -0.75 4.13 3.40 1pt6A1 VAL 324 HB -0.05 0.11 0.06 -0.04 2.12 2.19 1pt6A1 VAL 324 HG13 -0.14 -0.01 -0.38 -0.04 0.97 0.40 1pt6A1 VAL 324 HG23 -0.15 -0.00 -0.02 -0.04 0.95 0.74 1pt6A1 LYS 325 H -0.02 0.15 -0.19 -0.55 8.42 7.81 1pt6A1 LYS 325 HA -0.02 0.13 0.41 -0.75 4.32 4.08 1pt6A1 LYS 325 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1pt6A1 LYS 325 HB3 0.01 -0.01 0.03 -0.04 1.79 1.78 1pt6A1 LYS 325 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 1pt6A1 LYS 325 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1pt6A1 LYS 325 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1pt6A1 LYS 325 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1pt6A1 LYS 325 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1pt6A1 LYS 325 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1pt6A1 THR 326 H 0.03 0.12 -0.19 -0.55 8.28 7.68 1pt6A1 THR 326 HA 0.06 0.05 0.39 -0.75 4.39 4.14 1pt6A1 THR 326 HB 0.21 0.07 0.11 -0.04 4.32 4.67 1pt6A1 THR 326 HG23 0.17 0.01 -0.04 -0.04 1.22 1.33 1pt6A1 LEU 327 H -0.08 0.60 -0.08 -0.55 8.37 8.26 1pt6A1 LEU 327 HA -0.07 0.07 0.37 -0.75 4.35 3.97 1pt6A1 LEU 327 HB2 -0.45 0.10 0.01 -0.04 1.64 1.26 1pt6A1 LEU 327 HB3 -0.23 0.05 -0.02 -0.04 1.64 1.40 1pt6A1 LEU 327 HG -0.76 -0.03 -0.10 -0.04 1.64 0.71 1pt6A1 LEU 327 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.64 1pt6A1 LEU 327 HD23 -0.42 0.01 -0.08 -0.04 0.89 0.36 1pt6A1 GLY 328 H -0.07 0.59 -0.19 -0.55 8.43 8.21 1pt6A1 GLY 328 HA2 0.02 -0.00 0.35 -0.51 4.01 3.86 1pt6A1 GLY 328 HA3 0.03 0.09 0.28 -0.51 4.01 3.90 1pt6A1 GLU 329 H 0.03 0.53 -0.15 -0.55 8.60 8.46 1pt6A1 GLU 329 HA 0.09 0.03 0.34 -0.75 4.29 4.00 1pt6A1 GLU 329 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 1pt6A1 GLU 329 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.92 1pt6A1 GLU 329 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1pt6A1 GLU 329 HG3 0.02 0.16 0.07 -0.04 2.34 2.55 1pt6A1 ARG 330 H 0.03 0.55 -0.20 -0.55 8.46 8.29 1pt6A1 ARG 330 HA 0.08 -0.02 0.40 -0.75 4.34 4.04 1pt6A1 ARG 330 HB2 0.05 0.11 0.13 -0.04 1.90 2.15 1pt6A1 ARG 330 HB3 0.29 -0.03 -0.03 -0.04 1.80 1.99 1pt6A1 ARG 330 HG2 0.08 -0.11 0.01 -0.04 1.67 1.62 1pt6A1 ARG 330 HG3 0.11 0.11 0.08 -0.04 1.67 1.92 1pt6A1 ARG 330 HD2 0.32 -0.02 -0.03 -0.04 3.22 3.44 1pt6A1 ARG 330 HD3 0.12 0.13 0.09 -0.04 3.22 3.52 1pt6A1 ILE 331 H -0.23 0.52 -0.12 -0.55 8.25 7.87 1pt6A1 ILE 331 HA -0.19 -0.01 0.35 -0.75 4.18 3.57 1pt6A1 ILE 331 HB -0.44 0.09 0.09 -0.04 1.89 1.59 1pt6A1 ILE 331 HG12 -0.81 -0.05 -0.07 -0.04 1.49 0.52 1pt6A1 ILE 331 HG13 -1.01 0.11 0.01 -0.04 1.21 0.28 1pt6A1 ILE 331 HG23 -0.86 -0.02 -0.20 -0.04 0.93 -0.19 1pt6A1 ILE 331 HD13 -0.34 -0.05 -0.18 -0.04 0.88 0.27 1pt6A1 PHE 332 H 0.07 0.42 -0.38 -0.55 8.34 7.90 1pt6A1 PHE 332 HA 0.03 0.15 0.59 -0.75 4.62 4.63 1pt6A1 PHE 332 HB2 -0.01 0.07 0.07 -0.04 3.15 3.24 1pt6A1 PHE 332 HB3 0.00 -0.06 0.16 -0.04 3.06 3.12 1pt6A1 PHE 332 HD2 -0.02 0.17 -0.01 -0.04 7.28 7.38 1pt6A1 PHE 332 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1pt6A1 PHE 332 HZ -0.01 -0.06 -0.09 -0.04 7.32 7.12 1pt6A1 ALA 333 H 0.08 0.31 -0.61 -0.55 8.40 7.63 1pt6A1 ALA 333 HA 0.08 0.08 0.07 -0.75 4.34 3.82 1pt6A1 ALA 333 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50