============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 2 0.900 6.185 28.099 3.247 -99.200 -91.000 TYR 14 0.840 3.248 48.946 11.583 -99.200 -91.000 TRP 15 1.040 0.604 44.947 13.555 -99.200 -91.000 TRP6 15 1.020 -0.957 46.418 14.543 -99.200 -91.000 TYR 40 0.840 19.635 26.782 -2.465 -99.200 -91.000 TYR 48 0.840 26.890 26.853 11.668 -99.200 -91.000 PHE 50 1.000 27.710 27.891 16.990 -99.200 -91.000 TYR 52 0.840 23.844 23.013 13.318 -99.200 -91.000 TYR 57 0.840 17.499 25.403 2.807 -99.200 -91.000 TYR 70 0.840 7.512 49.207 9.139 -99.200 -91.000 HIS 80 0.900 21.104 24.557 3.418 -99.200 -91.000 HIS 86 0.900 33.052 27.208 7.083 -99.200 -91.000 TYR 87 0.840 26.292 31.648 8.968 -99.200 -91.000 HIS 91 0.900 16.973 38.871 1.165 -99.200 -91.000 PHE 100 1.000 23.497 31.766 13.339 -99.200 -91.000 HIS 103 0.900 16.598 33.673 17.625 -99.200 -91.000 HIS 106 0.900 14.629 28.228 14.635 -99.200 -91.000 PHE 109 1.000 10.756 24.837 19.663 -99.200 -91.000 HIS 120 0.900 15.271 38.321 22.988 -99.200 -91.000 HIS 122 0.900 14.968 43.032 25.148 -99.200 -91.000 PHE 134 1.000 9.988 37.361 37.457 -99.200 -91.000 HIS 143 0.900 -5.489 37.984 30.287 -99.200 -91.000 PHE 149 1.000 -3.416 32.794 22.556 -99.200 -91.000 PHE 150 1.000 1.528 31.960 26.972 -99.200 -91.000 PHE 159 1.000 20.556 37.107 28.829 -99.200 -91.000 TRP 183 1.040 15.948 34.085 27.141 -99.200 -91.000 TRP6 183 1.020 17.015 34.985 25.239 -99.200 -91.000 HIS 186 0.900 19.416 39.860 30.302 -99.200 -91.000 PHE 191 1.000 10.173 29.102 22.247 -99.200 -91.000 TYR 199 0.840 2.741 41.015 17.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pvtA1 GLY 2 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 1pvtA1 GLY 2 HA3 -0.00 0.01 0.23 -0.51 4.01 3.73 1pvtA1 HIS 1 H 0.11 0.17 0.06 -0.55 8.41 8.20 1pvtA1 HIS 1 HA -0.00 0.03 0.21 -0.75 4.63 4.11 1pvtA1 HIS 1 HB2 -0.00 0.04 0.14 -0.04 3.26 3.40 1pvtA1 HIS 1 HB3 -0.02 0.02 0.08 -0.04 3.20 3.24 1pvtA1 HIS 1 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 1pvtA1 HIS 1 HE1 0.02 0.03 0.06 -0.04 7.75 7.82 1pvtA1 ARG 2 HA -0.04 -0.07 0.31 -0.75 4.34 3.79 1pvtA1 ARG 2 HB2 -0.03 0.06 0.01 -0.04 1.90 1.91 1pvtA1 ARG 2 HB3 -0.04 -0.03 0.07 -0.04 1.80 1.76 1pvtA1 ARG 2 HG2 -0.07 -0.00 0.08 -0.04 1.67 1.64 1pvtA1 ARG 2 HG3 -0.05 -0.04 0.15 -0.04 1.67 1.69 1pvtA1 ARG 2 HD2 -0.04 -0.05 0.06 -0.04 3.22 3.14 1pvtA1 ARG 2 HD3 -0.03 0.03 0.09 -0.04 3.22 3.27 1pvtA1 GLU 3 H -0.05 0.48 -0.95 -0.55 8.60 7.54 1pvtA1 GLU 3 HA -0.01 0.08 0.60 -0.75 4.29 4.20 1pvtA1 GLU 3 HB2 -0.00 0.04 -0.07 -0.04 2.09 2.02 1pvtA1 GLU 3 HB3 -0.03 0.11 -0.00 -0.04 1.99 2.03 1pvtA1 GLU 3 HG2 -0.00 -0.06 -0.25 -0.04 2.34 1.99 1pvtA1 GLU 3 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 1pvtA1 THR 4 H -0.12 0.55 0.43 -0.55 8.28 8.59 1pvtA1 THR 4 HA -0.05 0.01 0.40 -0.75 4.39 3.99 1pvtA1 THR 4 HB -0.12 0.02 0.04 -0.04 4.32 4.21 1pvtA1 THR 4 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1pvtA1 ILE 5 H -0.03 0.18 -0.54 -0.55 8.25 7.31 1pvtA1 ILE 5 HA 0.02 0.03 0.26 -0.75 4.18 3.74 1pvtA1 ILE 5 HB 0.01 0.27 0.01 -0.04 1.89 2.14 1pvtA1 ILE 5 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.40 1pvtA1 ILE 5 HG13 0.03 0.05 0.00 -0.04 1.21 1.25 1pvtA1 ILE 5 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1pvtA1 ILE 5 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.74 1pvtA1 ARG 6 H 0.01 0.34 -0.20 -0.55 8.46 8.05 1pvtA1 ARG 6 HA 0.03 0.04 0.44 -0.75 4.34 4.10 1pvtA1 ARG 6 HB2 0.01 0.20 0.21 -0.04 1.90 2.29 1pvtA1 ARG 6 HB3 0.03 -0.05 0.02 -0.04 1.80 1.75 1pvtA1 ARG 6 HG2 0.02 -0.02 0.05 -0.04 1.67 1.68 1pvtA1 ARG 6 HG3 0.01 0.00 0.08 -0.04 1.67 1.72 1pvtA1 ARG 6 HD2 0.00 0.04 0.12 -0.04 3.22 3.33 1pvtA1 ARG 6 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 1pvtA1 GLU 7 H 0.02 0.48 -0.31 -0.55 8.60 8.24 1pvtA1 GLU 7 HA 0.04 0.00 0.34 -0.75 4.29 3.92 1pvtA1 GLU 7 HB2 0.02 0.06 0.11 -0.04 2.09 2.24 1pvtA1 GLU 7 HB3 0.03 0.06 0.03 -0.04 1.99 2.07 1pvtA1 GLU 7 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 1pvtA1 GLU 7 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 1pvtA1 ILE 8 H 0.04 0.47 -0.26 -0.55 8.25 7.95 1pvtA1 ILE 8 HA 0.07 -0.01 0.49 -0.75 4.18 3.97 1pvtA1 ILE 8 HB 0.05 0.16 0.12 -0.04 1.89 2.18 1pvtA1 ILE 8 HG12 0.07 -0.08 -0.09 -0.04 1.49 1.35 1pvtA1 ILE 8 HG13 0.05 0.14 -0.07 -0.04 1.21 1.29 1pvtA1 ILE 8 HG23 0.06 -0.01 -0.29 -0.04 0.93 0.65 1pvtA1 ILE 8 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 1pvtA1 GLN 9 H 0.06 0.76 0.01 -0.55 8.47 8.76 1pvtA1 GLN 9 HA 0.11 -0.01 0.23 -0.75 4.36 3.94 1pvtA1 GLN 9 HB2 0.07 0.02 0.17 -0.04 2.15 2.37 1pvtA1 GLN 9 HB3 0.11 0.10 0.04 -0.04 2.02 2.23 1pvtA1 GLN 9 HG2 0.05 0.28 -0.02 -0.04 2.40 2.67 1pvtA1 GLN 9 HG3 0.05 0.09 -0.03 -0.04 2.39 2.47 1pvtA1 GLN 9 HE21 -0.01 -0.08 -0.39 -0.04 6.97 6.44 1pvtA1 GLN 9 HE22 -0.01 0.26 -0.59 -0.04 7.69 7.31 1pvtA1 LYS 10 H 0.09 0.71 -0.19 -0.55 8.42 8.47 1pvtA1 LYS 10 HA 0.14 0.02 0.39 -0.75 4.32 4.12 1pvtA1 LYS 10 HB2 0.10 0.06 0.08 -0.04 1.87 2.07 1pvtA1 LYS 10 HB3 0.09 0.07 0.08 -0.04 1.79 1.99 1pvtA1 LYS 10 HG2 0.23 -0.02 -0.23 -0.04 1.46 1.40 1pvtA1 LYS 10 HG3 0.30 -0.03 0.01 -0.04 1.46 1.70 1pvtA1 LYS 10 HD2 0.10 0.01 -0.03 -0.04 1.69 1.73 1pvtA1 LYS 10 HD3 0.07 -0.01 -0.04 -0.04 1.68 1.66 1pvtA1 LYS 10 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.95 1pvtA1 LYS 10 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1pvtA1 VAL 11 H 0.07 0.38 -0.37 -0.55 8.24 7.77 1pvtA1 VAL 11 HA -0.14 -0.01 0.35 -0.75 4.13 3.58 1pvtA1 VAL 11 HB 0.05 0.17 0.09 -0.04 2.12 2.39 1pvtA1 VAL 11 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.73 1pvtA1 VAL 11 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 1pvtA1 ALA 12 H 0.09 0.55 -0.26 -0.55 8.40 8.23 1pvtA1 ALA 12 HA 0.06 0.01 0.25 -0.75 4.34 3.92 1pvtA1 ALA 12 HB3 0.13 0.03 -0.12 -0.04 1.41 1.42 1pvtA1 TYR 13 H 0.15 0.55 -0.30 -0.55 8.29 8.13 1pvtA1 TYR 13 HA -0.40 0.00 0.37 -0.75 4.56 3.78 1pvtA1 TYR 13 HB2 -0.45 0.02 0.07 -0.04 3.06 2.66 1pvtA1 TYR 13 HB3 -0.31 0.21 0.20 -0.04 2.98 3.04 1pvtA1 TYR 13 HD2 -1.68 0.01 -0.06 -0.04 7.15 5.38 1pvtA1 TYR 13 HE2 -0.90 0.00 -0.05 -0.04 6.85 5.87 1pvtA1 TRP 14 H 0.03 0.54 -0.02 -0.55 7.97 7.96 1pvtA1 TRP 14 HA -0.33 -0.01 0.38 -0.75 4.62 3.90 1pvtA1 TRP 14 HB2 -0.54 0.08 0.10 -0.04 3.23 2.83 1pvtA1 TRP 14 HB3 -0.24 -0.02 -0.03 -0.04 3.23 2.89 1pvtA1 TRP 14 HD1 -0.04 0.19 -0.02 -0.04 7.22 7.31 1pvtA1 TRP 14 HE1 0.06 -0.02 -0.02 -0.04 10.20 10.18 1pvtA1 TRP 14 HE3 0.01 -0.01 0.01 -0.04 7.59 7.55 1pvtA1 TRP 14 HZ2 0.07 -0.01 -0.03 -0.04 7.44 7.44 1pvtA1 TRP 14 HZ3 0.02 0.01 -0.03 -0.04 7.13 7.08 1pvtA1 TRP 14 HH2 0.05 -0.00 -0.03 -0.04 7.19 7.17 1pvtA1 LEU 15 H -0.04 0.54 -0.46 -0.55 8.37 7.87 1pvtA1 LEU 15 HA 0.24 -0.04 0.33 -0.75 4.35 4.13 1pvtA1 LEU 15 HB2 0.05 0.30 0.12 -0.04 1.64 2.06 1pvtA1 LEU 15 HB3 0.04 0.05 -0.07 -0.04 1.64 1.62 1pvtA1 LEU 15 HG 0.08 -0.02 -0.19 -0.04 1.64 1.46 1pvtA1 LEU 15 HD13 0.36 -0.02 -0.10 -0.04 0.93 1.12 1pvtA1 LEU 15 HD23 0.10 -0.00 -0.23 -0.04 0.89 0.73 1pvtA1 ALA 16 H -0.14 0.50 -0.10 -0.55 8.40 8.11 1pvtA1 ALA 16 HA -0.06 0.16 0.56 -0.75 4.34 4.24 1pvtA1 ALA 16 HB3 -0.12 0.02 0.17 -0.04 1.41 1.43 1pvtA1 ILE 17 H -0.58 0.68 0.07 -0.55 8.25 7.88 1pvtA1 ILE 17 HA -0.31 0.04 0.41 -0.75 4.18 3.56 1pvtA1 ILE 17 HB -1.36 0.05 0.08 -0.04 1.89 0.61 1pvtA1 ILE 17 HG12 -0.49 -0.04 -0.02 -0.04 1.49 0.90 1pvtA1 ILE 17 HG13 -0.27 0.01 0.06 -0.04 1.21 0.97 1pvtA1 ILE 17 HG23 -0.64 0.02 -0.12 -0.04 0.93 0.14 1pvtA1 ILE 17 HD13 -0.29 -0.01 0.03 -0.04 0.88 0.57 1pvtA1 LYS 18 H -0.08 0.47 -0.32 -0.55 8.42 7.93 1pvtA1 LYS 18 HA 0.01 0.14 0.75 -0.75 4.32 4.46 1pvtA1 LYS 18 HB2 0.16 0.09 0.11 -0.04 1.87 2.19 1pvtA1 LYS 18 HB3 0.10 -0.07 0.17 -0.04 1.79 1.95 1pvtA1 LYS 18 HG2 0.20 -0.00 -0.04 -0.04 1.46 1.57 1pvtA1 LYS 18 HG3 0.31 0.03 -0.01 -0.04 1.46 1.75 1pvtA1 LYS 18 HD2 0.53 -0.04 -0.02 -0.04 1.69 2.12 1pvtA1 LYS 18 HD3 0.42 0.00 -0.02 -0.04 1.68 2.04 1pvtA1 LYS 18 HE2 0.11 -0.00 0.02 -0.04 2.99 3.07 1pvtA1 LYS 18 HE3 0.14 0.00 0.00 -0.04 2.99 3.09 1pvtA1 GLY 19 H -0.06 0.43 -0.61 -0.55 8.43 7.64 1pvtA1 GLY 19 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 1pvtA1 GLY 19 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1pvtA1 LEU 20 H 0.03 0.14 -0.51 -0.55 8.37 7.48 1pvtA1 LEU 20 HA -0.01 -0.09 0.36 -0.75 4.35 3.86 1pvtA1 LEU 20 HB2 0.10 0.07 0.09 -0.04 1.64 1.86 1pvtA1 LEU 20 HB3 0.02 -0.09 -0.03 -0.04 1.64 1.50 1pvtA1 LEU 20 HG 0.05 0.12 -0.07 -0.04 1.64 1.70 1pvtA1 LEU 20 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 1pvtA1 LEU 20 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 1pvtA1 SER 21 H 0.01 0.37 -0.37 -0.55 8.46 7.92 1pvtA1 SER 21 HA 0.02 0.12 0.89 -0.75 4.49 4.77 1pvtA1 SER 21 HB2 0.02 -0.08 -0.27 -0.04 3.95 3.57 1pvtA1 SER 21 HB3 0.02 -0.04 -0.19 -0.04 3.93 3.68 1pvtA1 GLU 22 H 0.04 0.24 0.15 -0.55 8.60 8.48 1pvtA1 GLU 22 HA 0.00 0.22 0.96 -0.75 4.29 4.72 1pvtA1 GLU 22 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 1pvtA1 GLU 22 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 1pvtA1 GLU 22 HG2 -0.01 0.01 0.06 -0.04 2.34 2.35 1pvtA1 GLU 22 HG3 -0.01 0.13 -0.29 -0.04 2.34 2.12 1pvtA1 ALA 23 H 0.00 0.15 0.15 -0.55 8.40 8.15 1pvtA1 ALA 23 HA 0.01 0.04 0.34 -0.75 4.34 3.98 1pvtA1 ALA 23 HB3 0.00 0.06 0.13 -0.04 1.41 1.55 1pvtA1 ASN 24 H 0.03 0.09 0.19 -0.55 8.53 8.30 1pvtA1 ASN 24 HA 0.05 0.23 0.79 -0.75 4.76 5.07 1pvtA1 ASN 24 HB2 0.06 -0.04 0.04 -0.04 2.88 2.90 1pvtA1 ASN 24 HB3 0.04 0.09 -0.24 -0.04 2.79 2.64 1pvtA1 ASN 24 HD21 0.03 -0.01 0.00 -0.04 7.03 7.00 1pvtA1 ASN 24 HD22 0.03 0.09 -0.03 -0.04 7.74 7.78 1pvtA1 ALA 25 H 0.05 0.44 0.01 -0.55 8.40 8.35 1pvtA1 ALA 25 HA 0.17 0.01 0.57 -0.75 4.34 4.34 1pvtA1 ALA 25 HB3 0.02 0.01 0.18 -0.04 1.41 1.58 1pvtA1 GLY 26 H 0.15 0.31 0.15 -0.55 8.43 8.50 1pvtA1 GLY 26 HA2 -0.07 0.19 0.49 -0.51 4.01 4.11 1pvtA1 GLY 26 HA3 0.01 0.04 0.58 -0.51 4.01 4.13 1pvtA1 ASN 27 H 0.13 0.49 0.38 -0.55 8.53 8.99 1pvtA1 ASN 27 HA 0.09 0.15 0.89 -0.75 4.76 5.14 1pvtA1 ASN 27 HB2 0.26 -0.01 -0.01 -0.04 2.88 3.08 1pvtA1 ASN 27 HB3 0.04 -0.00 0.12 -0.04 2.79 2.91 1pvtA1 ASN 27 HD21 0.10 -0.04 0.02 -0.04 7.03 7.07 1pvtA1 ASN 27 HD22 0.07 -0.01 0.10 -0.04 7.74 7.85 1pvtA1 ILE 28 H 0.07 0.14 0.32 -0.55 8.25 8.22 1pvtA1 ILE 28 HA 0.19 0.36 1.10 -0.75 4.18 5.07 1pvtA1 ILE 28 HB 0.09 -0.07 0.01 -0.04 1.89 1.87 1pvtA1 ILE 28 HG12 0.11 0.06 -0.13 -0.04 1.49 1.49 1pvtA1 ILE 28 HG13 0.09 -0.10 -0.50 -0.04 1.21 0.66 1pvtA1 ILE 28 HG23 0.13 0.01 -0.08 -0.04 0.93 0.95 1pvtA1 ILE 28 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 1pvtA1 SER 29 H 0.24 0.53 0.35 -0.55 8.46 9.03 1pvtA1 SER 29 HA 0.14 0.32 0.95 -0.75 4.49 5.15 1pvtA1 SER 29 HB2 0.42 0.08 0.00 -0.04 3.95 4.41 1pvtA1 SER 29 HB3 0.10 -0.06 -0.14 -0.04 3.93 3.78 1pvtA1 VAL 30 H 0.13 0.70 0.39 -0.55 8.24 8.91 1pvtA1 VAL 30 HA 0.24 0.35 1.19 -0.75 4.13 5.15 1pvtA1 VAL 30 HB 0.07 -0.08 0.05 -0.04 2.12 2.12 1pvtA1 VAL 30 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 1pvtA1 VAL 30 HG23 0.11 -0.03 -0.16 -0.04 0.95 0.82 1pvtA1 ARG 31 H 0.18 0.77 0.35 -0.55 8.46 9.21 1pvtA1 ARG 31 HA -0.07 0.10 0.93 -0.75 4.34 4.54 1pvtA1 ARG 31 HB2 -0.15 -0.05 0.05 -0.04 1.90 1.71 1pvtA1 ARG 31 HB3 0.15 -0.00 0.25 -0.04 1.80 2.15 1pvtA1 ARG 31 HG2 0.09 -0.01 -0.20 -0.04 1.67 1.51 1pvtA1 ARG 31 HG3 0.01 0.13 -0.01 -0.04 1.67 1.76 1pvtA1 ARG 31 HD2 0.12 0.02 -0.07 -0.04 3.22 3.24 1pvtA1 ARG 31 HD3 0.06 -0.10 -0.11 -0.04 3.22 3.03 1pvtA1 LEU 32 H 0.08 0.78 0.46 -0.55 8.37 9.15 1pvtA1 LEU 32 HA 0.12 -0.09 0.64 -0.75 4.35 4.26 1pvtA1 LEU 32 HB2 0.13 0.23 0.04 -0.04 1.64 2.01 1pvtA1 LEU 32 HB3 0.09 -0.02 -0.22 -0.04 1.64 1.45 1pvtA1 LEU 32 HG 0.02 -0.11 -0.12 -0.04 1.64 1.39 1pvtA1 LEU 32 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1pvtA1 LEU 32 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 1pvtA1 ASP 33 H 0.16 -0.06 0.16 -0.55 8.40 8.11 1pvtA1 ASP 33 HA 0.11 0.23 0.61 -0.75 4.63 4.83 1pvtA1 ASP 33 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 1pvtA1 ASP 33 HB3 0.07 0.11 0.12 -0.04 2.70 2.96 1pvtA1 GLU 34 H 0.06 -0.08 0.05 -0.55 8.60 8.08 1pvtA1 GLU 34 HA 0.06 0.11 0.41 -0.75 4.29 4.12 1pvtA1 GLU 34 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 1pvtA1 GLU 34 HB3 0.01 0.02 0.18 -0.04 1.99 2.16 1pvtA1 GLU 34 HG2 -0.02 0.05 0.06 -0.04 2.34 2.39 1pvtA1 GLU 34 HG3 -0.03 -0.08 0.15 -0.04 2.34 2.34 1pvtA1 ARG 35 H -0.04 0.18 0.13 -0.55 8.46 8.17 1pvtA1 ARG 35 HA -0.78 0.25 0.59 -0.75 4.34 3.65 1pvtA1 ARG 35 HB2 -0.01 -0.08 -0.07 -0.04 1.90 1.71 1pvtA1 ARG 35 HB3 -0.15 0.03 0.00 -0.04 1.80 1.65 1pvtA1 ARG 35 HG2 0.37 0.39 -0.25 -0.04 1.67 2.14 1pvtA1 ARG 35 HG3 0.12 -0.12 -0.34 -0.04 1.67 1.28 1pvtA1 ARG 35 HD2 0.16 -0.07 -0.06 -0.04 3.22 3.21 1pvtA1 ARG 35 HD3 0.45 -0.01 -0.04 -0.04 3.22 3.58 1pvtA1 PRO 36 HA -0.19 -0.05 0.36 -0.51 4.44 4.05 1pvtA1 PRO 36 HB2 -0.62 0.01 -0.10 -0.04 2.28 1.53 1pvtA1 PRO 36 HB3 -0.28 0.03 -0.10 -0.04 2.02 1.63 1pvtA1 PRO 36 HG2 -0.45 0.04 -0.06 -0.04 2.03 1.53 1pvtA1 PRO 36 HG3 -0.35 0.04 -0.07 -0.04 2.03 1.61 1pvtA1 PRO 36 HD2 -1.30 0.11 0.10 -0.04 3.68 2.55 1pvtA1 PRO 36 HD3 -1.73 0.27 0.11 -0.04 3.65 2.26 1pvtA1 GLU 37 H -0.07 0.09 0.15 -0.55 8.60 8.22 1pvtA1 GLU 37 HA 0.02 0.12 0.46 -0.75 4.29 4.13 1pvtA1 GLU 37 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 1pvtA1 GLU 37 HB3 -0.02 -0.06 0.17 -0.04 1.99 2.04 1pvtA1 GLU 37 HG2 -0.01 0.01 -0.25 -0.04 2.34 2.05 1pvtA1 GLU 37 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1pvtA1 GLY 38 H -0.06 0.06 -0.07 -0.55 8.43 7.81 1pvtA1 GLY 38 HA2 -0.01 0.11 0.44 -0.51 4.01 4.05 1pvtA1 GLY 38 HA3 -0.05 -0.00 0.31 -0.51 4.01 3.76 1pvtA1 TYR 39 H 0.11 0.73 -0.05 -0.55 8.29 8.52 1pvtA1 TYR 39 HA -0.03 -0.04 0.28 -0.75 4.56 4.02 1pvtA1 TYR 39 HB2 -0.03 0.14 0.14 -0.04 3.06 3.27 1pvtA1 TYR 39 HB3 -0.02 -0.07 0.05 -0.04 2.98 2.90 1pvtA1 TYR 39 HD2 -0.03 0.06 -0.06 -0.04 7.15 7.07 1pvtA1 TYR 39 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.72 1pvtA1 GLU 40 H -0.09 0.10 0.07 -0.55 8.60 8.13 1pvtA1 GLU 40 HA 0.09 0.07 0.62 -0.75 4.29 4.31 1pvtA1 GLU 40 HB2 -0.01 0.06 0.11 -0.04 2.09 2.21 1pvtA1 GLU 40 HB3 0.02 -0.01 0.05 -0.04 1.99 2.00 1pvtA1 GLU 40 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.21 1pvtA1 GLU 40 HG3 0.02 0.17 -1.22 -0.04 2.34 1.27 1pvtA1 VAL 41 H 0.14 0.10 0.03 -0.55 8.24 7.97 1pvtA1 VAL 41 HA 0.07 0.09 0.50 -0.75 4.13 4.03 1pvtA1 VAL 41 HB 0.07 -0.01 0.12 -0.04 2.12 2.26 1pvtA1 VAL 41 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 1pvtA1 VAL 41 HG23 0.21 -0.01 -0.03 -0.04 0.95 1.08 1pvtA1 LYS 42 H 0.03 0.65 0.54 -0.55 8.42 9.08 1pvtA1 LYS 42 HA 0.01 0.09 0.79 -0.75 4.32 4.45 1pvtA1 LYS 42 HB2 0.03 0.19 0.11 -0.04 1.87 2.16 1pvtA1 LYS 42 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1pvtA1 LYS 42 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1pvtA1 LYS 42 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1pvtA1 LYS 42 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1pvtA1 LYS 42 HD3 0.00 0.00 -0.13 -0.04 1.68 1.51 1pvtA1 LYS 42 HE2 -0.00 -0.06 0.08 -0.04 2.99 2.97 1pvtA1 LYS 42 HE3 0.00 0.04 0.23 -0.04 2.99 3.22 1pvtA1 SER 43 H -0.00 0.38 0.32 -0.55 8.46 8.61 1pvtA1 SER 43 HA -0.04 0.13 0.65 -0.75 4.49 4.48 1pvtA1 SER 43 HB2 -0.02 0.13 -0.25 -0.04 3.95 3.76 1pvtA1 SER 43 HB3 -0.03 -0.04 -0.06 -0.04 3.93 3.75 1pvtA1 VAL 44 H -0.10 0.25 0.21 -0.55 8.24 8.05 1pvtA1 VAL 44 HA -0.20 0.17 1.07 -0.75 4.13 4.41 1pvtA1 VAL 44 HB -0.15 -0.03 0.11 -0.04 2.12 2.01 1pvtA1 VAL 44 HG13 -0.30 -0.00 -0.17 -0.04 0.97 0.46 1pvtA1 VAL 44 HG23 -0.09 -0.00 -0.12 -0.04 0.95 0.69 1pvtA1 ASN 45 H -0.57 0.90 0.47 -0.55 8.53 8.78 1pvtA1 ASN 45 HA -0.20 0.14 0.95 -0.75 4.76 4.90 1pvtA1 ASN 45 HB2 -1.59 0.03 -0.08 -0.04 2.88 1.19 1pvtA1 ASN 45 HB3 -0.23 -0.01 0.07 -0.04 2.79 2.58 1pvtA1 ASN 45 HD21 -0.14 -0.01 -0.38 -0.04 7.03 6.45 1pvtA1 ASN 45 HD22 -0.55 0.08 -0.27 -0.04 7.74 6.95 1pvtA1 GLU 46 H -0.05 0.15 0.19 -0.55 8.60 8.35 1pvtA1 GLU 46 HA -0.16 0.40 1.04 -0.75 4.29 4.82 1pvtA1 GLU 46 HB2 0.02 0.00 0.20 -0.04 2.09 2.27 1pvtA1 GLU 46 HB3 -0.07 -0.05 0.12 -0.04 1.99 1.96 1pvtA1 GLU 46 HG2 0.27 0.04 -0.02 -0.04 2.34 2.59 1pvtA1 GLU 46 HG3 0.11 -0.05 0.03 -0.04 2.34 2.39 1pvtA1 TYR 47 H -0.18 0.68 0.28 -0.55 8.29 8.51 1pvtA1 TYR 47 HA 0.06 0.05 0.31 -0.75 4.56 4.22 1pvtA1 TYR 47 HB2 -0.49 0.18 0.27 -0.04 3.06 2.97 1pvtA1 TYR 47 HB3 -1.74 -0.07 0.01 -0.04 2.98 1.14 1pvtA1 TYR 47 HD2 -0.13 -0.03 -0.04 -0.04 7.15 6.91 1pvtA1 TYR 47 HE2 0.08 0.19 -0.19 -0.04 6.85 6.90 1pvtA1 GLY 48 H -0.01 0.06 -0.42 -0.55 8.43 7.51 1pvtA1 GLY 48 HA2 0.07 -0.04 0.28 -0.51 4.01 3.81 1pvtA1 GLY 48 HA3 0.16 0.17 0.62 -0.51 4.01 4.44 1pvtA1 PHE 49 H -0.23 0.16 -0.37 -0.55 8.34 7.35 1pvtA1 PHE 49 HA 0.02 0.09 0.49 -0.75 4.62 4.46 1pvtA1 PHE 49 HB2 -0.03 -0.05 0.04 -0.04 3.15 3.06 1pvtA1 PHE 49 HB3 -0.01 0.11 -0.18 -0.04 3.06 2.93 1pvtA1 PHE 49 HD2 -0.04 0.06 -0.40 -0.04 7.28 6.85 1pvtA1 PHE 49 HE2 -0.24 0.02 -0.09 -0.04 7.38 7.04 1pvtA1 PHE 49 HZ -0.50 0.03 -0.07 -0.04 7.32 6.74 1pvtA1 ASP 50 H 0.20 0.14 0.07 -0.55 8.40 8.26 1pvtA1 ASP 50 HA 0.05 0.22 0.87 -0.75 4.63 5.01 1pvtA1 ASP 50 HB2 0.04 -0.04 0.00 -0.04 2.71 2.67 1pvtA1 ASP 50 HB3 0.06 -0.02 0.14 -0.04 2.70 2.83 1pvtA1 TYR 51 H 0.02 0.63 0.36 -0.55 8.29 8.75 1pvtA1 TYR 51 HA -0.06 0.01 0.57 -0.75 4.56 4.33 1pvtA1 TYR 51 HB2 -1.27 -0.04 0.01 -0.04 3.06 1.72 1pvtA1 TYR 51 HB3 -0.43 0.19 0.10 -0.04 2.98 2.80 1pvtA1 TYR 51 HD2 -0.04 0.02 -0.27 -0.04 7.15 6.82 1pvtA1 TYR 51 HE2 -0.01 0.16 -0.17 -0.04 6.85 6.79 1pvtA1 ASP 52 H -0.41 0.14 0.18 -0.55 8.40 7.77 1pvtA1 ASP 52 HA -0.29 0.14 0.90 -0.75 4.63 4.63 1pvtA1 ASP 52 HB2 -0.11 -0.01 -0.08 -0.04 2.71 2.47 1pvtA1 ASP 52 HB3 -0.15 0.00 0.07 -0.04 2.70 2.58 1pvtA1 GLY 53 H -2.10 0.02 -0.03 -0.55 8.43 5.77 1pvtA1 GLY 53 HA2 -0.22 0.16 0.75 -0.51 4.01 4.18 1pvtA1 GLY 53 HA3 -0.28 0.02 0.31 -0.51 4.01 3.54 1pvtA1 PRO 54 HA 0.02 -0.00 0.36 -0.51 4.44 4.31 1pvtA1 PRO 54 HB2 0.09 0.14 0.00 -0.04 2.28 2.47 1pvtA1 PRO 54 HB3 0.05 -0.01 0.14 -0.04 2.02 2.16 1pvtA1 PRO 54 HG2 0.05 0.11 0.04 -0.04 2.03 2.18 1pvtA1 PRO 54 HG3 0.01 -0.01 0.06 -0.04 2.03 2.06 1pvtA1 PRO 54 HD2 0.08 0.12 0.15 -0.04 3.68 3.98 1pvtA1 PRO 54 HD3 -0.02 0.07 0.19 -0.04 3.65 3.85 1pvtA1 GLU 55 H 0.06 0.05 0.11 -0.55 8.60 8.28 1pvtA1 GLU 55 HA 0.05 0.47 0.69 -0.75 4.29 4.75 1pvtA1 GLU 55 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 1pvtA1 GLU 55 HB3 0.05 -0.06 0.17 -0.04 1.99 2.11 1pvtA1 GLU 55 HG2 -0.06 0.10 0.09 -0.04 2.34 2.42 1pvtA1 GLU 55 HG3 -0.25 -0.01 0.06 -0.04 2.34 2.10 1pvtA1 TYR 57 HA 0.13 0.08 0.59 -0.75 4.56 4.61 1pvtA1 TYR 57 HB2 0.08 0.07 0.10 -0.04 3.06 3.27 1pvtA1 TYR 57 HB3 0.05 -0.12 -0.01 -0.04 2.98 2.86 1pvtA1 TYR 57 HD2 0.10 0.16 -0.03 -0.04 7.15 7.33 1pvtA1 TYR 57 HE2 -0.09 -0.00 -0.01 -0.04 6.85 6.71 1pvtA1 LEU 58 H 0.08 0.34 0.31 -0.55 8.37 8.56 1pvtA1 LEU 58 HA 0.02 0.17 1.18 -0.75 4.35 4.96 1pvtA1 LEU 58 HB2 -0.22 0.09 -0.04 -0.04 1.64 1.44 1pvtA1 LEU 58 HB3 -0.12 0.04 -0.20 -0.04 1.64 1.32 1pvtA1 LEU 58 HG -0.02 -0.05 -0.47 -0.04 1.64 1.05 1pvtA1 LEU 58 HD13 0.07 -0.00 -0.23 -0.04 0.93 0.73 1pvtA1 LEU 58 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 1pvtA1 LEU 59 H 0.03 0.70 0.40 -0.55 8.37 8.95 1pvtA1 LEU 59 HA 0.01 0.48 1.02 -0.75 4.35 5.10 1pvtA1 LEU 59 HB2 0.04 -0.03 0.19 -0.04 1.64 1.80 1pvtA1 LEU 59 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.52 1pvtA1 LEU 59 HG 0.02 -0.01 -0.10 -0.04 1.64 1.51 1pvtA1 LEU 59 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.72 1pvtA1 LEU 59 HD23 0.04 0.02 -0.23 -0.04 0.89 0.68 1pvtA1 ILE 60 H -0.03 0.66 0.39 -0.55 8.25 8.71 1pvtA1 ILE 60 HA 0.01 0.28 0.99 -0.75 4.18 4.71 1pvtA1 ILE 60 HB -0.01 0.03 -0.18 -0.04 1.89 1.69 1pvtA1 ILE 60 HG12 -0.10 0.13 0.06 -0.04 1.49 1.54 1pvtA1 ILE 60 HG13 -0.17 0.16 0.17 -0.04 1.21 1.33 1pvtA1 ILE 60 HG23 -0.16 0.02 -0.07 -0.04 0.93 0.67 1pvtA1 ILE 60 HD13 -0.17 -0.03 -0.09 -0.04 0.88 0.55 1pvtA1 THR 61 H -0.01 0.38 0.37 -0.55 8.28 8.47 1pvtA1 THR 61 HA -0.01 0.09 0.63 -0.75 4.39 4.35 1pvtA1 THR 61 HB 0.03 0.13 0.19 -0.04 4.32 4.63 1pvtA1 THR 61 HG23 0.04 0.02 0.10 -0.04 1.22 1.35 1pvtA1 ALA 62 H -0.02 0.46 0.27 -0.55 8.40 8.56 1pvtA1 ALA 62 HA -0.03 0.03 0.51 -0.75 4.34 4.09 1pvtA1 ALA 62 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.29 1pvtA1 THR 63 H 0.01 0.65 0.10 -0.55 8.28 8.50 1pvtA1 THR 63 HA 0.05 -0.07 0.54 -0.75 4.39 4.16 1pvtA1 THR 63 HB 0.06 0.34 0.07 -0.04 4.32 4.75 1pvtA1 THR 63 HG23 0.03 0.08 0.12 -0.04 1.22 1.42 1pvtA1 GLY 64 H 0.06 0.13 0.22 -0.55 8.43 8.29 1pvtA1 GLY 64 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 1pvtA1 GLY 64 HA3 0.03 0.09 0.48 -0.51 4.01 4.10 1pvtA1 SER 65 H 0.04 0.20 -0.42 -0.55 8.46 7.72 1pvtA1 SER 65 HA 0.02 -0.00 0.42 -0.75 4.49 4.17 1pvtA1 SER 65 HB2 0.02 -0.07 0.11 -0.04 3.95 3.96 1pvtA1 SER 65 HB3 0.01 0.00 -0.01 -0.04 3.93 3.90 1pvtA1 ARG 66 H 0.02 0.12 0.17 -0.55 8.46 8.22 1pvtA1 ARG 66 HA 0.04 0.34 0.74 -0.75 4.34 4.70 1pvtA1 ARG 66 HB2 0.02 -0.12 -0.01 -0.04 1.90 1.76 1pvtA1 ARG 66 HB3 0.03 0.12 -0.02 -0.04 1.80 1.89 1pvtA1 ARG 66 HG2 0.03 0.18 -0.76 -0.04 1.67 1.07 1pvtA1 ARG 66 HG3 0.03 0.09 -0.40 -0.04 1.67 1.35 1pvtA1 ARG 66 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.07 1pvtA1 ARG 66 HD3 0.02 -0.11 -0.21 -0.04 3.22 2.88 1pvtA1 ARG 68 HA 0.23 -0.01 0.26 -0.75 4.34 4.07 1pvtA1 ARG 68 HB2 0.10 0.00 0.10 -0.04 1.90 2.06 1pvtA1 ARG 68 HB3 0.04 0.05 0.10 -0.04 1.80 1.94 1pvtA1 ARG 68 HG2 0.04 -0.02 -0.20 -0.04 1.67 1.45 1pvtA1 ARG 68 HG3 0.05 -0.00 -0.43 -0.04 1.67 1.25 1pvtA1 ARG 68 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1pvtA1 ARG 68 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1pvtA1 GLU 69 H 0.07 0.62 3.25 -0.55 8.60 11.99 1pvtA1 GLU 69 HA -0.11 0.16 1.02 -0.75 4.29 4.62 1pvtA1 GLU 69 HB2 -0.00 0.06 0.20 -0.04 2.09 2.31 1pvtA1 GLU 69 HB3 -0.04 -0.07 0.08 -0.04 1.99 1.91 1pvtA1 GLU 69 HG2 -0.00 0.07 -0.26 -0.04 2.34 2.11 1pvtA1 GLU 69 HG3 0.02 0.03 -0.30 -0.04 2.34 2.05 1pvtA1 VAL 70 H 0.04 0.56 0.23 -0.55 8.24 8.51 1pvtA1 VAL 70 HA -0.02 0.17 0.40 -0.75 4.13 3.92 1pvtA1 VAL 70 HB 0.02 0.02 0.00 -0.04 2.12 2.12 1pvtA1 VAL 70 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 1pvtA1 VAL 70 HG23 0.07 -0.01 -0.31 -0.04 0.95 0.66 1pvtA1 TYR 71 H 0.13 0.10 -0.63 -0.55 8.29 7.33 1pvtA1 TYR 71 HA 0.03 0.05 0.45 -0.75 4.56 4.33 1pvtA1 TYR 71 HB2 0.09 0.17 0.04 -0.04 3.06 3.31 1pvtA1 TYR 71 HB3 0.07 -0.07 -0.21 -0.04 2.98 2.73 1pvtA1 TYR 71 HD2 0.00 -0.04 -0.27 -0.04 7.15 6.80 1pvtA1 TYR 71 HE2 -0.03 0.07 -0.05 -0.04 6.85 6.79 1pvtA1 GLU 72 H -0.44 0.35 -0.45 -0.55 8.60 7.52 1pvtA1 GLU 72 HA -0.35 0.17 0.84 -0.75 4.29 4.20 1pvtA1 GLU 72 HB2 -0.55 0.09 0.14 -0.04 2.09 1.73 1pvtA1 GLU 72 HB3 -0.28 -0.05 -0.06 -0.04 1.99 1.57 1pvtA1 GLU 72 HG2 -0.41 -0.00 -0.01 -0.04 2.34 1.87 1pvtA1 GLU 72 HG3 -1.67 0.00 -0.12 -0.04 2.34 0.52 1pvtA1 ASP 73 H -0.15 0.64 0.14 -0.55 8.40 8.48 1pvtA1 ASP 73 HA -0.05 0.14 0.88 -0.75 4.63 4.84 1pvtA1 ASP 73 HB2 -0.07 0.06 0.00 -0.04 2.71 2.66 1pvtA1 ASP 73 HB3 -0.06 0.04 0.13 -0.04 2.70 2.77 1pvtA1 ASP 74 H 0.00 0.28 0.05 -0.55 8.40 8.18 1pvtA1 ASP 74 HA 0.02 0.18 0.40 -0.75 4.63 4.47 1pvtA1 ASP 74 HB2 0.10 0.00 0.09 -0.04 2.71 2.86 1pvtA1 ASP 74 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 1pvtA1 SER 75 H -0.00 0.06 -0.59 -0.55 8.46 7.38 1pvtA1 SER 75 HA -0.11 0.15 0.51 -0.75 4.49 4.28 1pvtA1 SER 75 HB2 -0.01 0.04 0.04 -0.04 3.95 3.98 1pvtA1 SER 75 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 1pvtA1 LYS 76 H -0.04 0.42 -0.35 -0.55 8.42 7.89 1pvtA1 LYS 76 HA -0.05 0.08 0.58 -0.75 4.32 4.18 1pvtA1 LYS 76 HB2 -0.02 0.11 0.08 -0.04 1.87 2.00 1pvtA1 LYS 76 HB3 -0.02 -0.09 0.16 -0.04 1.79 1.81 1pvtA1 LYS 76 HG2 -0.03 -0.08 -0.04 -0.04 1.46 1.26 1pvtA1 LYS 76 HG3 -0.03 -0.03 -0.09 -0.04 1.46 1.27 1pvtA1 LYS 76 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1pvtA1 LYS 76 HD3 -0.02 0.02 -0.11 -0.04 1.68 1.52 1pvtA1 LYS 76 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 1pvtA1 LYS 76 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1pvtA1 ILE 77 H -0.13 0.35 -0.64 -0.55 8.25 7.27 1pvtA1 ILE 77 HA -0.05 0.11 0.89 -0.75 4.18 4.38 1pvtA1 ILE 77 HB -0.01 0.11 0.03 -0.04 1.89 1.98 1pvtA1 ILE 77 HG12 0.01 0.00 -0.18 -0.04 1.49 1.29 1pvtA1 ILE 77 HG13 -0.00 -0.07 -0.30 -0.04 1.21 0.80 1pvtA1 ILE 77 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.57 1pvtA1 ILE 77 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 1pvtA1 CYS 78 H -0.07 0.74 0.19 -0.55 8.50 8.82 1pvtA1 CYS 78 HA -0.13 0.29 0.87 -0.75 4.58 4.86 1pvtA1 CYS 78 HB2 -0.10 0.08 0.10 -0.04 2.97 3.01 1pvtA1 CYS 78 HB3 -0.09 0.04 -0.03 -0.04 2.97 2.86 1pvtA1 LEU 79 H 0.00 0.37 0.33 -0.55 8.37 8.53 1pvtA1 LEU 79 HA 0.03 0.16 0.80 -0.75 4.35 4.58 1pvtA1 LEU 79 HB2 0.06 0.02 0.02 -0.04 1.64 1.70 1pvtA1 LEU 79 HB3 0.08 -0.17 0.24 -0.04 1.64 1.75 1pvtA1 LEU 79 HG 0.04 -0.01 -0.35 -0.04 1.64 1.28 1pvtA1 LEU 79 HD13 0.03 0.01 -0.11 -0.04 0.93 0.83 1pvtA1 LEU 79 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.66 1pvtA1 LEU 80 H 0.05 0.55 0.27 -0.55 8.37 8.69 1pvtA1 LEU 80 HA 0.09 0.22 1.24 -0.75 4.35 5.14 1pvtA1 LEU 80 HB2 -0.07 0.01 0.02 -0.04 1.64 1.56 1pvtA1 LEU 80 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 1pvtA1 LEU 80 HG -0.10 -0.03 -0.50 -0.04 1.64 0.97 1pvtA1 LEU 80 HD13 -0.57 -0.01 -0.12 -0.04 0.93 0.19 1pvtA1 LEU 80 HD23 0.03 0.04 -0.11 -0.04 0.89 0.82 1pvtA1 HIS 81 H 0.19 0.52 0.34 -0.55 8.41 8.91 1pvtA1 HIS 81 HA -0.21 0.22 0.98 -0.75 4.63 4.87 1pvtA1 HIS 81 HB2 0.15 -0.02 0.04 -0.04 3.26 3.39 1pvtA1 HIS 81 HB3 0.06 -0.10 0.22 -0.04 3.20 3.34 1pvtA1 HIS 81 HD2 0.06 -0.06 -0.05 -0.04 6.97 6.88 1pvtA1 HIS 81 HE1 -0.45 0.06 -0.02 -0.04 7.75 7.30 1pvtA1 VAL 82 H -0.22 0.32 0.17 -0.55 8.24 7.96 1pvtA1 VAL 82 HA 0.05 0.06 0.86 -0.75 4.13 4.34 1pvtA1 VAL 82 HB -0.08 0.07 0.15 -0.04 2.12 2.22 1pvtA1 VAL 82 HG13 -0.36 0.02 -0.18 -0.04 0.97 0.40 1pvtA1 VAL 82 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.77 1pvtA1 LEU 83 H 0.09 0.27 0.30 -0.55 8.37 8.48 1pvtA1 LEU 83 HA 0.01 0.15 0.94 -0.75 4.35 4.70 1pvtA1 LEU 83 HB2 0.05 0.10 0.21 -0.04 1.64 1.95 1pvtA1 LEU 83 HB3 0.06 0.02 0.05 -0.04 1.64 1.73 1pvtA1 LEU 83 HG -0.42 -0.09 -0.28 -0.04 1.64 0.81 1pvtA1 LEU 83 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.96 1pvtA1 LEU 83 HD23 -0.03 0.02 0.01 -0.04 0.89 0.84 1pvtA1 PRO 84 HA 0.25 0.07 0.25 -0.51 4.44 4.50 1pvtA1 PRO 84 HB2 0.05 -0.10 -0.02 -0.04 2.28 2.17 1pvtA1 PRO 84 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 1pvtA1 PRO 84 HG2 0.02 -0.07 -0.01 -0.04 2.03 1.93 1pvtA1 PRO 84 HG3 0.00 0.51 -0.01 -0.04 2.03 2.50 1pvtA1 PRO 84 HD2 0.08 -0.01 0.14 -0.04 3.68 3.85 1pvtA1 PRO 84 HD3 0.12 0.21 0.14 -0.04 3.65 4.08 1pvtA1 GLY 85 H 0.07 0.66 0.39 -0.55 8.43 9.00 1pvtA1 GLY 85 HA2 0.06 -0.04 0.39 -0.51 4.01 3.91 1pvtA1 GLY 85 HA3 0.11 0.10 0.89 -0.51 4.01 4.60 1pvtA1 LYS 86 H -0.00 0.12 0.24 -0.55 8.42 8.23 1pvtA1 LYS 86 HA 0.17 0.27 1.03 -0.75 4.32 5.03 1pvtA1 LYS 86 HB2 -0.34 0.02 0.09 -0.04 1.87 1.60 1pvtA1 LYS 86 HB3 -0.22 -0.08 0.17 -0.04 1.79 1.62 1pvtA1 LYS 86 HG2 -0.01 0.03 -0.21 -0.04 1.46 1.23 1pvtA1 LYS 86 HG3 -0.01 -0.07 -0.22 -0.04 1.46 1.12 1pvtA1 LYS 86 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1pvtA1 LYS 86 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1pvtA1 LYS 86 HE2 -0.11 -0.02 -0.02 -0.04 2.99 2.80 1pvtA1 LYS 86 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.82 1pvtA1 HIS 87 H 0.03 0.27 0.07 -0.55 8.41 8.23 1pvtA1 HIS 87 HA -0.36 0.31 1.39 -0.75 4.63 5.22 1pvtA1 HIS 87 HB2 -0.07 -0.02 0.10 -0.04 3.26 3.23 1pvtA1 HIS 87 HB3 -0.16 0.03 0.03 -0.04 3.20 3.06 1pvtA1 HIS 87 HD2 -0.20 0.21 -0.45 -0.04 6.97 6.49 1pvtA1 HIS 87 HE1 -0.03 -0.02 -0.06 -0.04 7.75 7.61 1pvtA1 TYR 88 H -0.44 0.69 0.46 -0.55 8.29 8.45 1pvtA1 TYR 88 HA -0.18 0.18 0.94 -0.75 4.56 4.75 1pvtA1 TYR 88 HB2 -0.13 0.09 0.10 -0.04 3.06 3.08 1pvtA1 TYR 88 HB3 -0.89 -0.00 -0.09 -0.04 2.98 1.96 1pvtA1 TYR 88 HD2 -0.35 0.02 -0.34 -0.04 7.15 6.45 1pvtA1 TYR 88 HE2 -0.03 0.06 -0.30 -0.04 6.85 6.54 1pvtA1 GLU 89 H 0.12 0.43 0.37 -0.55 8.60 8.98 1pvtA1 GLU 89 HA -0.13 0.16 1.29 -0.75 4.29 4.85 1pvtA1 GLU 89 HB2 0.06 0.05 0.06 -0.04 2.09 2.21 1pvtA1 GLU 89 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1pvtA1 GLU 89 HG2 0.15 0.06 0.18 -0.04 2.34 2.69 1pvtA1 GLU 89 HG3 0.22 -0.07 0.09 -0.04 2.34 2.54 1pvtA1 ILE 90 H -0.02 0.88 0.37 -0.55 8.25 8.93 1pvtA1 ILE 90 HA 0.08 0.20 1.01 -0.75 4.18 4.71 1pvtA1 ILE 90 HB 0.00 -0.11 0.12 -0.04 1.89 1.86 1pvtA1 ILE 90 HG12 0.14 0.05 -0.09 -0.04 1.49 1.54 1pvtA1 ILE 90 HG13 0.04 -0.08 -0.19 -0.04 1.21 0.94 1pvtA1 ILE 90 HG23 0.01 0.04 -0.27 -0.04 0.93 0.67 1pvtA1 ILE 90 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 1pvtA1 LEU 91 H 0.05 0.58 0.39 -0.55 8.37 8.84 1pvtA1 LEU 91 HA 0.02 0.18 0.76 -0.75 4.35 4.55 1pvtA1 LEU 91 HB2 0.00 0.03 0.06 -0.04 1.64 1.70 1pvtA1 LEU 91 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.50 1pvtA1 LEU 91 HG -0.19 -0.15 -0.15 -0.04 1.64 1.10 1pvtA1 LEU 91 HD13 0.10 -0.01 -0.24 -0.04 0.93 0.74 1pvtA1 LEU 91 HD23 -0.37 0.01 -0.13 -0.04 0.89 0.36 1pvtA1 HIS 92 H 0.08 0.23 0.39 -0.55 8.41 8.56 1pvtA1 HIS 92 HA -0.02 0.23 0.91 -0.75 4.63 4.99 1pvtA1 HIS 92 HB2 -0.04 0.03 -0.00 -0.04 3.26 3.22 1pvtA1 HIS 92 HB3 -0.03 -0.12 0.14 -0.04 3.20 3.15 1pvtA1 HIS 92 HD2 -0.02 -0.07 -0.02 -0.04 6.97 6.81 1pvtA1 HIS 92 HE1 -0.02 -0.07 -0.01 -0.04 7.75 7.61 1pvtA1 GLY 93 H -0.14 0.13 0.19 -0.55 8.43 8.07 1pvtA1 GLY 93 HA2 -0.38 0.16 0.32 -0.51 4.01 3.60 1pvtA1 GLY 93 HA3 -0.16 0.16 0.84 -0.51 4.01 4.35 1pvtA1 ASN 94 H -0.09 0.14 0.21 -0.55 8.53 8.24 1pvtA1 ASN 94 HA -0.02 0.21 0.96 -0.75 4.76 5.16 1pvtA1 ASN 94 HB2 -0.04 0.08 0.07 -0.04 2.88 2.95 1pvtA1 ASN 94 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.73 1pvtA1 ASN 94 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 1pvtA1 ASN 94 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 1pvtA1 GLY 95 H -0.04 -0.00 0.08 -0.55 8.43 7.92 1pvtA1 GLY 95 HA2 -0.00 0.21 0.77 -0.51 4.01 4.48 1pvtA1 GLY 95 HA3 -0.00 0.02 0.35 -0.51 4.01 3.87 1pvtA1 LYS 96 H 0.02 0.11 0.17 -0.55 8.42 8.17 1pvtA1 LYS 96 HA 0.04 0.16 0.66 -0.75 4.32 4.43 1pvtA1 LYS 96 HB2 0.06 -0.03 0.11 -0.04 1.87 1.96 1pvtA1 LYS 96 HB3 0.11 0.09 0.05 -0.04 1.79 2.00 1pvtA1 LYS 96 HG2 0.08 0.03 -0.03 -0.04 1.46 1.49 1pvtA1 LYS 96 HG3 0.04 -0.08 -0.03 -0.04 1.46 1.36 1pvtA1 LYS 96 HD2 0.06 -0.03 0.02 -0.04 1.69 1.70 1pvtA1 LYS 96 HD3 0.11 0.05 -0.00 -0.04 1.68 1.80 1pvtA1 LYS 96 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1pvtA1 LYS 96 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1pvtA1 PRO 97 HA -0.07 0.07 0.37 -0.51 4.44 4.30 1pvtA1 PRO 97 HB2 -0.29 0.07 -0.03 -0.04 2.28 1.98 1pvtA1 PRO 97 HB3 -0.27 0.06 0.06 -0.04 2.02 1.84 1pvtA1 PRO 97 HG2 -0.95 0.05 -0.04 -0.04 2.03 1.04 1pvtA1 PRO 97 HG3 -0.29 0.06 -0.01 -0.04 2.03 1.74 1pvtA1 PRO 97 HD2 -0.08 0.11 0.07 -0.04 3.68 3.74 1pvtA1 PRO 97 HD3 0.01 0.12 0.15 -0.04 3.65 3.89 1pvtA1 THR 98 H -0.00 0.40 0.11 -0.55 8.28 8.24 1pvtA1 THR 98 HA 0.08 -0.01 0.27 -0.75 4.39 3.97 1pvtA1 THR 98 HB 0.06 0.20 -0.06 -0.04 4.32 4.49 1pvtA1 THR 98 HG23 0.01 0.05 -0.06 -0.04 1.22 1.17 1pvtA1 SER 99 H 0.12 0.11 0.16 -0.55 8.46 8.30 1pvtA1 SER 99 HA 0.15 0.15 0.39 -0.75 4.49 4.42 1pvtA1 SER 99 HB2 0.14 -0.04 0.03 -0.04 3.95 4.04 1pvtA1 SER 99 HB3 0.11 0.08 0.05 -0.04 3.93 4.13 1pvtA1 GLU 100 H 0.19 0.05 -0.30 -0.55 8.60 8.00 1pvtA1 GLU 100 HA 0.14 0.16 0.59 -0.75 4.29 4.42 1pvtA1 GLU 100 HB2 0.34 -0.02 0.13 -0.04 2.09 2.50 1pvtA1 GLU 100 HB3 0.27 -0.02 0.03 -0.04 1.99 2.23 1pvtA1 GLU 100 HG2 0.26 -0.07 -0.06 -0.04 2.34 2.43 1pvtA1 GLU 100 HG3 0.38 0.05 -0.20 -0.04 2.34 2.53 1pvtA1 PHE 101 H 0.28 0.51 -0.87 -0.55 8.34 7.71 1pvtA1 PHE 101 HA 0.02 -0.03 0.26 -0.75 4.62 4.12 1pvtA1 PHE 101 HB2 -0.02 -0.10 -0.02 -0.04 3.15 2.97 1pvtA1 PHE 101 HB3 0.05 0.22 0.01 -0.04 3.06 3.29 1pvtA1 PHE 101 HD2 0.01 0.00 -0.11 -0.04 7.28 7.14 1pvtA1 PHE 101 HE2 -0.18 0.00 -0.14 -0.04 7.38 7.02 1pvtA1 PHE 101 HZ -0.13 -0.02 -0.14 -0.04 7.32 6.99 1pvtA1 PRO 102 HA -0.42 0.03 0.25 -0.51 4.44 3.79 1pvtA1 PRO 102 HB2 -0.20 0.09 -0.20 -0.04 2.28 1.93 1pvtA1 PRO 102 HB3 -0.44 -0.08 -0.06 -0.04 2.02 1.40 1pvtA1 PRO 102 HG2 0.02 0.13 0.12 -0.04 2.03 2.25 1pvtA1 PRO 102 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1pvtA1 PRO 102 HD2 0.06 0.26 0.03 -0.04 3.68 3.99 1pvtA1 PRO 102 HD3 0.14 0.08 0.06 -0.04 3.65 3.88 1pvtA1 THR 103 H -0.02 0.14 -0.54 -0.55 8.28 7.32 1pvtA1 THR 103 HA -0.13 0.02 0.26 -0.75 4.39 3.79 1pvtA1 THR 103 HB 0.16 0.14 0.06 -0.04 4.32 4.64 1pvtA1 THR 103 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.91 1pvtA1 HIS 104 H 0.35 0.41 -0.15 -0.55 8.41 8.47 1pvtA1 HIS 104 HA 0.03 0.00 0.24 -0.75 4.63 4.14 1pvtA1 HIS 104 HB2 0.25 0.14 0.04 -0.04 3.26 3.65 1pvtA1 HIS 104 HB3 0.27 -0.03 -0.15 -0.04 3.20 3.24 1pvtA1 HIS 104 HD2 0.18 0.32 -0.12 -0.04 6.97 7.32 1pvtA1 HIS 104 HE1 0.14 0.02 -0.31 -0.04 7.75 7.57 1pvtA1 LEU 105 H 0.12 0.52 -0.45 -0.55 8.37 8.02 1pvtA1 LEU 105 HA 0.18 -0.03 0.12 -0.75 4.35 3.87 1pvtA1 LEU 105 HB2 -0.19 0.08 0.08 -0.04 1.64 1.57 1pvtA1 LEU 105 HB3 -0.06 -0.04 0.06 -0.04 1.64 1.56 1pvtA1 LEU 105 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 1pvtA1 LEU 105 HD13 -0.33 -0.03 -0.08 -0.04 0.93 0.45 1pvtA1 LEU 105 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1pvtA1 ILE 107 HA -0.36 -0.08 0.24 -0.75 4.18 3.22 1pvtA1 ILE 107 HB -0.41 0.05 -0.10 -0.04 1.89 1.38 1pvtA1 ILE 107 HG12 -0.16 -0.04 -0.12 -0.04 1.49 1.12 1pvtA1 ILE 107 HG13 -0.21 -0.02 -0.00 -0.04 1.21 0.93 1pvtA1 ILE 107 HG23 -1.29 -0.00 -0.18 -0.04 0.93 -0.59 1pvtA1 ILE 107 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.69 1pvtA1 HIS 108 H -0.03 0.76 -1.00 -0.55 8.41 7.59 1pvtA1 HIS 108 HA 0.10 0.04 0.34 -0.75 4.63 4.35 1pvtA1 HIS 108 HB2 0.08 0.18 0.09 -0.04 3.26 3.58 1pvtA1 HIS 108 HB3 0.11 -0.05 -0.10 -0.04 3.20 3.11 1pvtA1 HIS 108 HD2 0.21 -0.08 -0.38 -0.04 6.97 6.67 1pvtA1 HIS 108 HE1 0.20 0.10 -0.23 -0.04 7.75 7.78 1pvtA1 ALA 109 H 0.14 0.72 0.21 -0.55 8.40 8.92 1pvtA1 ALA 109 HA 0.16 0.05 0.34 -0.75 4.34 4.14 1pvtA1 ALA 109 HB3 0.14 -0.03 0.04 -0.04 1.41 1.52 1pvtA1 LYS 110 H 0.01 0.13 -0.28 -0.55 8.42 7.71 1pvtA1 LYS 110 HA 0.04 -0.06 0.29 -0.75 4.32 3.84 1pvtA1 LYS 110 HB2 -0.10 0.18 -0.01 -0.04 1.87 1.89 1pvtA1 LYS 110 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.72 1pvtA1 LYS 110 HG2 -0.05 0.00 -0.08 -0.04 1.46 1.29 1pvtA1 LYS 110 HG3 -0.08 0.01 -0.05 -0.04 1.46 1.30 1pvtA1 LYS 110 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.51 1pvtA1 LYS 110 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.48 1pvtA1 LYS 110 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1pvtA1 LYS 110 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1pvtA1 PHE 111 H 0.11 0.52 -0.29 -0.55 8.34 8.14 1pvtA1 PHE 111 HA -0.04 0.03 0.45 -0.75 4.62 4.30 1pvtA1 PHE 111 HB2 0.01 0.06 0.20 -0.04 3.15 3.38 1pvtA1 PHE 111 HB3 0.03 0.13 -0.02 -0.04 3.06 3.15 1pvtA1 PHE 111 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.02 1pvtA1 PHE 111 HE2 -0.34 -0.05 -0.05 -0.04 7.38 6.90 1pvtA1 PHE 111 HZ -0.86 -0.01 -0.04 -0.04 7.32 6.37 1pvtA1 LYS 112 H 0.20 0.57 -0.13 -0.55 8.42 8.50 1pvtA1 LYS 112 HA 0.11 -0.01 0.35 -0.75 4.32 4.01 1pvtA1 LYS 112 HB2 0.14 0.06 0.10 -0.04 1.87 2.14 1pvtA1 LYS 112 HB3 0.11 0.04 0.12 -0.04 1.79 2.02 1pvtA1 LYS 112 HG2 0.08 -0.08 -0.06 -0.04 1.46 1.36 1pvtA1 LYS 112 HG3 0.10 -0.00 0.05 -0.04 1.46 1.56 1pvtA1 LYS 112 HD2 0.11 0.01 -0.07 -0.04 1.69 1.70 1pvtA1 LYS 112 HD3 0.09 -0.11 -0.03 -0.04 1.68 1.59 1pvtA1 LYS 112 HE2 0.09 0.21 0.02 -0.04 2.99 3.26 1pvtA1 LYS 112 HE3 0.08 -0.13 0.02 -0.04 2.99 2.92 1pvtA1 GLU 113 H 0.09 0.32 -0.35 -0.55 8.60 8.12 1pvtA1 GLU 113 HA 0.04 0.00 0.39 -0.75 4.29 3.97 1pvtA1 GLU 113 HB2 0.05 0.15 0.12 -0.04 2.09 2.37 1pvtA1 GLU 113 HB3 0.03 -0.10 0.08 -0.04 1.99 1.96 1pvtA1 GLU 113 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1pvtA1 GLU 113 HG3 0.05 0.10 -0.03 -0.04 2.34 2.42 1pvtA1 ASN 115 HA -0.06 -0.12 0.39 -0.75 4.76 4.22 1pvtA1 ASN 115 HB2 -0.46 0.03 0.23 -0.04 2.88 2.64 1pvtA1 ASN 115 HB3 -0.21 -0.16 0.10 -0.04 2.79 2.48 1pvtA1 ASN 115 HD21 0.05 -0.12 0.13 -0.04 7.03 7.05 1pvtA1 ASN 115 HD22 -0.01 0.07 0.10 -0.04 7.74 7.86 1pvtA1 PRO 116 HA 0.01 0.23 0.41 -0.51 4.44 4.58 1pvtA1 PRO 116 HB2 0.00 -0.16 0.00 -0.04 2.28 2.08 1pvtA1 PRO 116 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 1pvtA1 PRO 116 HG2 0.01 -0.13 0.07 -0.04 2.03 1.94 1pvtA1 PRO 116 HG3 0.03 0.53 -0.08 -0.04 2.03 2.47 1pvtA1 PRO 116 HD2 -0.02 -0.13 0.18 -0.04 3.68 3.67 1pvtA1 PRO 116 HD3 -0.01 0.27 -0.04 -0.04 3.65 3.83 1pvtA1 GLU 117 H -0.08 0.05 -0.31 -0.55 8.60 7.72 1pvtA1 GLU 117 HA -0.03 0.03 0.40 -0.75 4.29 3.94 1pvtA1 GLU 117 HB2 -0.08 0.02 0.05 -0.04 2.09 2.03 1pvtA1 GLU 117 HB3 -0.06 -0.07 -0.06 -0.04 1.99 1.76 1pvtA1 GLU 117 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1pvtA1 GLU 117 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 1pvtA1 LYS 118 H -0.26 0.23 -0.30 -0.55 8.42 7.54 1pvtA1 LYS 118 HA -0.09 -0.11 0.27 -0.75 4.32 3.65 1pvtA1 LYS 118 HB2 -1.23 0.26 0.13 -0.04 1.87 0.99 1pvtA1 LYS 118 HB3 -0.46 -0.08 -0.03 -0.04 1.79 1.18 1pvtA1 LYS 118 HG2 -0.16 -0.14 -0.12 -0.04 1.46 1.01 1pvtA1 LYS 118 HG3 -0.32 -0.07 -0.03 -0.04 1.46 0.99 1pvtA1 LYS 118 HD2 -1.15 0.11 0.02 -0.04 1.69 0.64 1pvtA1 LYS 118 HD3 -0.26 -0.03 -0.05 -0.04 1.68 1.31 1pvtA1 LYS 118 HE2 -0.02 -0.07 -0.14 -0.04 2.99 2.72 1pvtA1 LYS 118 HE3 -0.14 -0.06 -0.05 -0.04 2.99 2.69 1pvtA1 LYS 119 H 0.06 0.22 0.29 -0.55 8.42 8.44 1pvtA1 LYS 119 HA 0.20 0.29 0.93 -0.75 4.32 4.99 1pvtA1 LYS 119 HB2 0.13 0.04 0.26 -0.04 1.87 2.27 1pvtA1 LYS 119 HB3 0.09 0.14 0.03 -0.04 1.79 2.01 1pvtA1 LYS 119 HG2 0.08 0.44 0.30 -0.04 1.46 2.24 1pvtA1 LYS 119 HG3 0.12 -0.21 -0.11 -0.04 1.46 1.22 1pvtA1 LYS 119 HD2 0.11 0.01 0.08 -0.04 1.69 1.86 1pvtA1 LYS 119 HD3 0.11 -0.01 0.14 -0.04 1.68 1.88 1pvtA1 LYS 119 HE2 0.08 0.21 0.31 -0.04 2.99 3.55 1pvtA1 LYS 119 HE3 0.09 -0.27 0.12 -0.04 2.99 2.89 1pvtA1 ALA 120 H 0.18 0.33 0.14 -0.55 8.40 8.50 1pvtA1 ALA 120 HA 0.28 0.38 1.29 -0.75 4.34 5.54 1pvtA1 ALA 120 HB3 0.16 -0.05 -0.22 -0.04 1.41 1.25 1pvtA1 ILE 121 H 0.27 0.66 0.37 -0.55 8.25 9.00 1pvtA1 ILE 121 HA 0.28 0.45 1.09 -0.75 4.18 5.25 1pvtA1 ILE 121 HB 0.25 -0.07 0.09 -0.04 1.89 2.12 1pvtA1 ILE 121 HG12 0.55 0.08 -0.21 -0.04 1.49 1.86 1pvtA1 ILE 121 HG13 0.15 -0.04 -0.54 -0.04 1.21 0.73 1pvtA1 ILE 121 HG23 0.04 -0.02 -0.29 -0.04 0.93 0.62 1pvtA1 ILE 121 HD13 -0.35 0.00 -0.20 -0.04 0.88 0.29 1pvtA1 VAL 122 H 0.05 0.68 0.32 -0.55 8.24 8.74 1pvtA1 VAL 122 HA 0.13 0.18 1.12 -0.75 4.13 4.82 1pvtA1 VAL 122 HB 0.04 0.00 0.04 -0.04 2.12 2.16 1pvtA1 VAL 122 HG13 0.08 -0.00 -0.22 -0.04 0.97 0.78 1pvtA1 VAL 122 HG23 0.14 -0.03 -0.16 -0.04 0.95 0.86 1pvtA1 HIS 123 H 0.13 0.70 0.35 -0.55 8.41 9.04 1pvtA1 HIS 123 HA -0.29 0.40 1.27 -0.75 4.63 5.26 1pvtA1 HIS 123 HB2 -0.30 -0.01 -0.01 -0.04 3.26 2.90 1pvtA1 HIS 123 HB3 0.02 -0.11 0.17 -0.04 3.20 3.23 1pvtA1 HIS 123 HD2 -0.87 0.16 -0.17 -0.04 6.97 6.05 1pvtA1 HIS 123 HE1 0.34 -0.08 -0.12 -0.04 7.75 7.84 1pvtA1 THR 124 H -0.47 0.55 0.37 -0.55 8.28 8.18 1pvtA1 THR 124 HA -0.51 0.17 0.76 -0.75 4.39 4.05 1pvtA1 THR 124 HB -0.11 -0.05 -0.34 -0.04 4.32 3.78 1pvtA1 THR 124 HG23 -0.13 -0.01 -0.19 -0.04 1.22 0.85 1pvtA1 HIS 125 H -0.12 0.29 0.19 -0.55 8.41 8.23 1pvtA1 HIS 125 HA -0.12 0.10 1.02 -0.75 4.63 4.87 1pvtA1 HIS 125 HB2 -0.08 0.00 0.23 -0.04 3.26 3.38 1pvtA1 HIS 125 HB3 -0.08 0.00 0.04 -0.04 3.20 3.12 1pvtA1 HIS 125 HD2 -0.03 -0.07 -0.41 -0.04 6.97 6.41 1pvtA1 HIS 125 HE1 0.04 -0.11 -0.20 -0.04 7.75 7.43 1pvtA1 PRO 126 HA -0.03 0.14 0.53 -0.51 4.44 4.56 1pvtA1 PRO 126 HB2 -0.07 -0.16 0.06 -0.04 2.28 2.08 1pvtA1 PRO 126 HB3 -0.06 0.03 0.07 -0.04 2.02 2.02 1pvtA1 PRO 126 HG2 -0.10 0.06 -0.01 -0.04 2.03 1.93 1pvtA1 PRO 126 HG3 -0.09 0.07 -0.03 -0.04 2.03 1.95 1pvtA1 PRO 126 HD2 -0.11 0.04 0.11 -0.04 3.68 3.69 1pvtA1 PRO 126 HD3 -0.18 0.22 -0.46 -0.04 3.65 3.18 1pvtA1 LEU 127 H -0.03 0.25 0.21 -0.55 8.37 8.25 1pvtA1 LEU 127 HA -0.03 0.12 0.40 -0.75 4.35 4.08 1pvtA1 LEU 127 HB2 -0.03 0.09 0.13 -0.04 1.64 1.79 1pvtA1 LEU 127 HB3 -0.03 -0.01 0.18 -0.04 1.64 1.74 1pvtA1 LEU 127 HG -0.03 -0.01 -0.35 -0.04 1.64 1.20 1pvtA1 LEU 127 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 1pvtA1 LEU 127 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.82 1pvtA1 ASN 128 H -0.04 0.12 -0.09 -0.55 8.53 7.97 1pvtA1 ASN 128 HA -0.05 0.12 0.44 -0.75 4.76 4.52 1pvtA1 ASN 128 HB2 -0.05 -0.02 0.05 -0.04 2.88 2.82 1pvtA1 ASN 128 HB3 -0.05 0.05 -0.23 -0.04 2.79 2.52 1pvtA1 ASN 128 HD21 -0.03 0.05 -0.02 -0.04 7.03 6.99 1pvtA1 ASN 128 HD22 -0.04 -0.04 0.01 -0.04 7.74 7.64 1pvtA1 LEU 129 H -0.06 0.05 -0.25 -0.55 8.37 7.56 1pvtA1 LEU 129 HA -0.07 0.08 0.35 -0.75 4.35 3.95 1pvtA1 LEU 129 HB2 -0.07 -0.10 0.01 -0.04 1.64 1.44 1pvtA1 LEU 129 HB3 -0.07 0.06 -0.14 -0.04 1.64 1.45 1pvtA1 LEU 129 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 1pvtA1 LEU 129 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 1pvtA1 LEU 129 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 1pvtA1 LEU 130 H -0.06 0.35 -0.47 -0.55 8.37 7.64 1pvtA1 LEU 130 HA -0.09 -0.05 0.36 -0.75 4.35 3.82 1pvtA1 LEU 130 HB2 -0.04 0.30 0.07 -0.04 1.64 1.93 1pvtA1 LEU 130 HB3 -0.06 0.03 0.06 -0.04 1.64 1.62 1pvtA1 LEU 130 HG -0.07 0.01 -0.05 -0.04 1.64 1.48 1pvtA1 LEU 130 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1pvtA1 LEU 130 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.69 1pvtA1 THR 131 H -0.07 0.71 0.07 -0.55 8.28 8.44 1pvtA1 THR 131 HA -0.07 -0.05 0.31 -0.75 4.39 3.82 1pvtA1 THR 131 HB -0.06 0.06 0.13 -0.04 4.32 4.40 1pvtA1 THR 131 HG23 -0.04 -0.03 -0.14 -0.04 1.22 0.96 1pvtA1 LEU 132 H -0.09 0.62 -0.32 -0.55 8.37 8.03 1pvtA1 LEU 132 HA -0.08 -0.05 0.15 -0.75 4.35 3.62 1pvtA1 LEU 132 HB2 -0.05 -0.05 0.04 -0.04 1.64 1.54 1pvtA1 LEU 132 HB3 -0.10 0.09 0.10 -0.04 1.64 1.68 1pvtA1 LEU 132 HG 0.03 -0.05 -0.00 -0.04 1.64 1.58 1pvtA1 LEU 132 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1pvtA1 LEU 132 HD23 0.09 -0.01 0.05 -0.04 0.89 0.97 1pvtA1 ASN 134 HA -0.09 -0.15 0.26 -0.75 4.76 4.03 1pvtA1 ASN 134 HB2 -0.10 0.18 0.16 -0.04 2.88 3.08 1pvtA1 ASN 134 HB3 -0.06 -0.07 0.00 -0.04 2.79 2.62 1pvtA1 ASN 134 HD21 -0.07 -0.07 0.03 -0.04 7.03 6.87 1pvtA1 ASN 134 HD22 -0.09 0.08 -0.01 -0.04 7.74 7.69 1pvtA1 LEU 135 H -0.09 0.54 0.92 -0.55 8.37 9.20 1pvtA1 LEU 135 HA 0.00 0.03 0.79 -0.75 4.35 4.42 1pvtA1 LEU 135 HB2 0.05 0.11 0.03 -0.04 1.64 1.80 1pvtA1 LEU 135 HB3 0.03 -0.18 -0.08 -0.04 1.64 1.37 1pvtA1 LEU 135 HG -0.03 0.24 -0.17 -0.04 1.64 1.63 1pvtA1 LEU 135 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 1pvtA1 LEU 135 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.67 1pvtA1 GLU 136 H 0.03 0.13 0.14 -0.55 8.60 8.35 1pvtA1 GLU 136 HA 0.06 0.08 0.38 -0.75 4.29 4.05 1pvtA1 GLU 136 HB2 0.03 -0.07 0.18 -0.04 2.09 2.19 1pvtA1 GLU 136 HB3 0.03 -0.00 0.04 -0.04 1.99 2.02 1pvtA1 GLU 136 HG2 0.02 0.06 0.12 -0.04 2.34 2.49 1pvtA1 GLU 136 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 1pvtA1 GLU 137 H 0.05 0.10 -0.11 -0.55 8.60 8.09 1pvtA1 GLU 137 HA 0.04 0.04 0.48 -0.75 4.29 4.10 1pvtA1 GLU 137 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 1pvtA1 GLU 137 HB3 0.03 -0.05 0.07 -0.04 1.99 1.99 1pvtA1 GLU 137 HG2 0.03 -0.08 0.01 -0.04 2.34 2.26 1pvtA1 GLU 137 HG3 0.05 0.09 -0.02 -0.04 2.34 2.42 1pvtA1 PHE 138 H 0.20 0.71 -0.27 -0.55 8.34 8.43 1pvtA1 PHE 138 HA -0.00 0.12 0.49 -0.75 4.62 4.48 1pvtA1 PHE 138 HB2 0.00 0.28 0.15 -0.04 3.15 3.54 1pvtA1 PHE 138 HB3 0.01 -0.03 0.20 -0.04 3.06 3.20 1pvtA1 PHE 138 HD2 0.01 -0.01 0.03 -0.04 7.28 7.26 1pvtA1 PHE 138 HE2 0.02 -0.06 -0.04 -0.04 7.38 7.25 1pvtA1 PHE 138 HZ 0.01 -0.04 -0.07 -0.04 7.32 7.19 1pvtA1 GLN 139 H -0.11 0.15 0.09 -0.55 8.47 8.05 1pvtA1 GLN 139 HA -0.58 0.06 0.38 -0.75 4.36 3.47 1pvtA1 GLN 139 HB2 -0.10 -0.02 0.09 -0.04 2.15 2.08 1pvtA1 GLN 139 HB3 -0.16 0.04 0.06 -0.04 2.02 1.91 1pvtA1 GLN 139 HG2 -0.13 0.01 0.14 -0.04 2.40 2.39 1pvtA1 GLN 139 HG3 -0.09 0.00 0.06 -0.04 2.39 2.33 1pvtA1 GLN 139 HE21 -0.10 -0.03 0.02 -0.04 6.97 6.82 1pvtA1 GLN 139 HE22 -0.08 0.00 0.03 -0.04 7.69 7.60 1pvtA1 GLU 140 H -0.05 0.04 -0.41 -0.55 8.60 7.64 1pvtA1 GLU 140 HA -0.05 0.08 0.46 -0.75 4.29 4.04 1pvtA1 GLU 140 HB2 -0.00 0.06 0.05 -0.04 2.09 2.16 1pvtA1 GLU 140 HB3 -0.01 0.15 0.21 -0.04 1.99 2.30 1pvtA1 GLU 140 HG2 -0.02 -0.14 -0.01 -0.04 2.34 2.13 1pvtA1 GLU 140 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.29 1pvtA1 LEU 141 H -0.04 0.34 -0.48 -0.55 8.37 7.65 1pvtA1 LEU 141 HA 0.01 0.20 0.93 -0.75 4.35 4.74 1pvtA1 LEU 141 HB2 0.11 0.09 0.12 -0.04 1.64 1.92 1pvtA1 LEU 141 HB3 0.05 -0.08 -0.00 -0.04 1.64 1.57 1pvtA1 LEU 141 HG 0.05 0.07 -0.12 -0.04 1.64 1.59 1pvtA1 LEU 141 HD13 0.10 -0.06 -0.01 -0.04 0.93 0.92 1pvtA1 LEU 141 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.87 1pvtA1 LEU 142 H -0.06 0.20 0.09 -0.55 8.37 8.05 1pvtA1 LEU 142 HA 0.01 -0.02 0.32 -0.75 4.35 3.91 1pvtA1 LEU 142 HB2 -0.14 0.17 0.18 -0.04 1.64 1.81 1pvtA1 LEU 142 HB3 -0.07 -0.00 -0.06 -0.04 1.64 1.47 1pvtA1 LEU 142 HG -0.16 0.03 0.04 -0.04 1.64 1.51 1pvtA1 LEU 142 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 1pvtA1 LEU 142 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1pvtA1 PRO 143 HA -0.01 0.05 0.45 -0.51 4.44 4.42 1pvtA1 PRO 143 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 1pvtA1 PRO 143 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.96 1pvtA1 PRO 143 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 1pvtA1 PRO 143 HG3 -0.04 -0.00 0.01 -0.04 2.03 1.96 1pvtA1 PRO 143 HD2 -0.03 0.07 -0.71 -0.04 3.68 2.97 1pvtA1 PRO 143 HD3 -0.07 0.20 0.06 -0.04 3.65 3.80 1pvtA1 LYS 144 H -0.00 0.19 -0.15 -0.55 8.42 7.90 1pvtA1 LYS 144 HA 0.01 0.02 0.21 -0.75 4.32 3.80 1pvtA1 LYS 144 HB2 0.01 0.14 0.13 -0.04 1.87 2.11 1pvtA1 LYS 144 HB3 0.01 -0.08 0.08 -0.04 1.79 1.76 1pvtA1 LYS 144 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1pvtA1 LYS 144 HG3 0.00 0.08 0.09 -0.04 1.46 1.59 1pvtA1 LYS 144 HD2 0.00 -0.09 0.01 -0.04 1.69 1.58 1pvtA1 LYS 144 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1pvtA1 LYS 144 HE2 0.01 0.13 -0.12 -0.04 2.99 2.97 1pvtA1 LYS 144 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.81 1pvtA1 LYS 147 HA 0.06 -0.18 0.24 -0.75 4.32 3.69 1pvtA1 LYS 147 HB2 0.03 0.08 -0.02 -0.04 1.87 1.91 1pvtA1 LYS 147 HB3 0.03 0.02 -0.23 -0.04 1.79 1.57 1pvtA1 LYS 147 HG2 0.03 -0.05 0.03 -0.04 1.46 1.44 1pvtA1 LYS 147 HG3 0.04 -0.08 0.01 -0.04 1.46 1.39 1pvtA1 LYS 147 HD2 0.03 0.06 0.00 -0.04 1.69 1.74 1pvtA1 LYS 147 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1pvtA1 LYS 147 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 1pvtA1 LYS 147 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1pvtA1 ILE 148 H 0.10 0.18 -0.02 -0.55 8.25 7.96 1pvtA1 ILE 148 HA 0.04 0.10 0.57 -0.75 4.18 4.13 1pvtA1 ILE 148 HB 0.04 -0.10 0.04 -0.04 1.89 1.83 1pvtA1 ILE 148 HG12 0.00 0.00 0.04 -0.04 1.49 1.50 1pvtA1 ILE 148 HG13 0.03 0.25 -0.14 -0.04 1.21 1.31 1pvtA1 ILE 148 HG23 -0.08 -0.04 -0.02 -0.04 0.93 0.76 1pvtA1 ILE 148 HD13 -0.02 -0.06 -0.00 -0.04 0.88 0.75 1pvtA1 HIS 149 H 0.28 0.20 -0.14 -0.55 8.41 8.20 1pvtA1 HIS 149 HA 0.01 0.18 0.41 -0.75 4.63 4.48 1pvtA1 HIS 149 HB2 0.01 -0.07 0.05 -0.04 3.26 3.21 1pvtA1 HIS 149 HB3 0.00 0.20 -0.03 -0.04 3.20 3.33 1pvtA1 HIS 149 HD2 -0.01 0.01 -0.07 -0.04 6.97 6.85 1pvtA1 HIS 149 HE1 -0.03 0.09 -0.05 -0.04 7.75 7.71 1pvtA1 PRO 150 HA 0.01 0.09 0.39 -0.51 4.44 4.41 1pvtA1 PRO 150 HB2 -0.00 -0.05 0.09 -0.04 2.28 2.28 1pvtA1 PRO 150 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1pvtA1 PRO 150 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1pvtA1 PRO 150 HG3 0.03 0.09 0.09 -0.04 2.03 2.19 1pvtA1 PRO 150 HD2 0.07 0.09 0.17 -0.04 3.68 3.97 1pvtA1 PRO 150 HD3 0.07 0.24 0.14 -0.04 3.65 4.05 1pvtA1 GLU 151 H -0.17 0.10 -0.24 -0.55 8.60 7.74 1pvtA1 GLU 151 HA -0.01 -0.01 0.28 -0.75 4.29 3.80 1pvtA1 GLU 151 HB2 -1.02 0.00 -0.05 -0.04 2.09 0.98 1pvtA1 GLU 151 HB3 -0.39 0.04 -0.09 -0.04 1.99 1.52 1pvtA1 GLU 151 HG2 -0.06 -0.04 0.04 -0.04 2.34 2.24 1pvtA1 GLU 151 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.25 1pvtA1 VAL 152 H -0.27 0.46 -0.32 -0.55 8.24 7.56 1pvtA1 VAL 152 HA 0.23 0.01 0.45 -0.75 4.13 4.07 1pvtA1 VAL 152 HB 0.07 0.03 0.13 -0.04 2.12 2.31 1pvtA1 VAL 152 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1pvtA1 VAL 152 HG23 0.03 0.03 0.02 -0.04 0.95 0.98 1pvtA1 LEU 153 H 0.06 0.18 0.10 -0.55 8.37 8.17 1pvtA1 LEU 153 HA 0.12 0.21 0.28 -0.75 4.35 4.20 1pvtA1 LEU 153 HB2 0.04 -0.09 0.03 -0.04 1.64 1.58 1pvtA1 LEU 153 HB3 0.05 0.03 0.05 -0.04 1.64 1.73 1pvtA1 LEU 153 HG 0.03 0.13 0.20 -0.04 1.64 1.96 1pvtA1 LEU 153 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1pvtA1 LEU 153 HD23 0.05 -0.00 0.06 -0.04 0.89 0.96 1pvtA1 ILE 154 H 0.08 0.23 -0.35 -0.55 8.25 7.67 1pvtA1 ILE 154 HA -0.02 0.01 0.31 -0.75 4.18 3.72 1pvtA1 ILE 154 HB 0.20 0.09 0.00 -0.04 1.89 2.14 1pvtA1 ILE 154 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 1pvtA1 ILE 154 HG13 0.03 0.02 -0.11 -0.04 1.21 1.11 1pvtA1 ILE 154 HG23 -0.25 -0.01 -0.16 -0.04 0.93 0.47 1pvtA1 ILE 154 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 1pvtA1 PHE 155 H 0.38 0.34 -0.08 -0.55 8.34 8.43 1pvtA1 PHE 155 HA -0.30 -0.01 0.53 -0.75 4.62 4.09 1pvtA1 PHE 155 HB2 -0.41 0.11 0.15 -0.04 3.15 2.96 1pvtA1 PHE 155 HB3 -0.85 -0.04 0.11 -0.04 3.06 2.23 1pvtA1 PHE 155 HD2 -0.16 0.12 0.07 -0.04 7.28 7.27 1pvtA1 PHE 155 HE2 -0.07 -0.07 -0.00 -0.04 7.38 7.19 1pvtA1 PHE 155 HZ -0.06 -0.06 -0.01 -0.04 7.32 7.14 1pvtA1 PHE 156 H 0.13 0.54 -0.49 -0.55 8.34 7.97 1pvtA1 PHE 156 HA 0.06 0.09 0.90 -0.75 4.62 4.92 1pvtA1 PHE 156 HB2 0.04 0.02 0.06 -0.04 3.15 3.23 1pvtA1 PHE 156 HB3 0.04 -0.10 0.07 -0.04 3.06 3.04 1pvtA1 PHE 156 HD2 0.05 0.10 -0.03 -0.04 7.28 7.36 1pvtA1 PHE 156 HE2 -0.04 -0.02 -0.10 -0.04 7.38 7.18 1pvtA1 PHE 156 HZ -0.05 -0.00 0.04 -0.04 7.32 7.26 1pvtA1 PRO 157 HA 0.05 0.08 0.51 -0.51 4.44 4.58 1pvtA1 PRO 157 HB2 0.02 -0.04 0.11 -0.04 2.28 2.32 1pvtA1 PRO 157 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 1pvtA1 PRO 157 HG2 -0.04 -0.07 0.10 -0.04 2.03 1.98 1pvtA1 PRO 157 HG3 -0.03 0.13 0.16 -0.04 2.03 2.25 1pvtA1 PRO 157 HD2 -0.00 0.00 0.12 -0.04 3.68 3.75 1pvtA1 PRO 157 HD3 -0.08 0.19 -0.58 -0.04 3.65 3.14 1pvtA1 GLN 158 H 0.08 0.10 -0.05 -0.55 8.47 8.05 1pvtA1 GLN 158 HA 0.05 0.08 0.59 -0.75 4.36 4.33 1pvtA1 GLN 158 HB2 0.08 -0.00 0.10 -0.04 2.15 2.30 1pvtA1 GLN 158 HB3 0.07 0.04 -0.06 -0.04 2.02 2.02 1pvtA1 GLN 158 HG2 0.05 0.07 -0.03 -0.04 2.40 2.46 1pvtA1 GLN 158 HG3 0.04 -0.04 0.02 -0.04 2.39 2.37 1pvtA1 GLN 158 HE21 0.02 -0.06 0.02 -0.04 6.97 6.91 1pvtA1 GLN 158 HE22 0.03 0.13 0.01 -0.04 7.69 7.82 1pvtA1 GLY 159 H 0.18 -0.08 -0.24 -0.55 8.43 7.75 1pvtA1 GLY 159 HA2 0.12 0.08 0.26 -0.51 4.01 3.96 1pvtA1 GLY 159 HA3 0.06 0.20 0.87 -0.51 4.01 4.62 1pvtA1 ILE 160 H -0.00 0.19 0.17 -0.55 8.25 8.06 1pvtA1 ILE 160 HA 0.07 0.28 1.04 -0.75 4.18 4.82 1pvtA1 ILE 160 HB -0.03 -0.04 -0.02 -0.04 1.89 1.76 1pvtA1 ILE 160 HG12 -0.11 -0.02 0.01 -0.04 1.49 1.33 1pvtA1 ILE 160 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.01 1pvtA1 ILE 160 HG23 -0.18 0.01 -0.19 -0.04 0.93 0.53 1pvtA1 ILE 160 HD13 -0.14 -0.00 -0.09 -0.04 0.88 0.61 1pvtA1 SER 161 H 0.06 0.36 0.29 -0.55 8.46 8.62 1pvtA1 SER 161 HA 0.02 0.14 0.93 -0.75 4.49 4.83 1pvtA1 SER 161 HB2 0.06 0.01 0.09 -0.04 3.95 4.06 1pvtA1 SER 161 HB3 0.05 0.10 -0.06 -0.04 3.93 3.98 1pvtA1 VAL 162 H 0.03 0.14 0.21 -0.55 8.24 8.07 1pvtA1 VAL 162 HA 0.15 0.27 0.90 -0.75 4.13 4.70 1pvtA1 VAL 162 HB 0.04 -0.03 0.07 -0.04 2.12 2.16 1pvtA1 VAL 162 HG13 0.23 0.01 0.03 -0.04 0.97 1.19 1pvtA1 VAL 162 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 1pvtA1 VAL 163 H 0.23 0.37 0.33 -0.55 8.24 8.63 1pvtA1 VAL 163 HA 0.07 0.15 0.88 -0.75 4.13 4.48 1pvtA1 VAL 163 HB 0.29 -0.04 -0.05 -0.04 2.12 2.28 1pvtA1 VAL 163 HG13 -0.10 0.00 -0.28 -0.04 0.97 0.55 1pvtA1 VAL 163 HG23 0.16 0.02 -0.35 -0.04 0.95 0.74 1pvtA1 GLU 164 H 0.03 0.17 0.06 -0.55 8.60 8.31 1pvtA1 GLU 164 HA 0.09 0.04 0.40 -0.75 4.29 4.07 1pvtA1 GLU 164 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1pvtA1 GLU 164 HB3 0.03 0.05 0.03 -0.04 1.99 2.05 1pvtA1 GLU 164 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1pvtA1 GLU 164 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1pvtA1 PHE 165 H 0.20 0.21 0.26 -0.55 8.34 8.45 1pvtA1 PHE 165 HA -0.30 -0.03 0.45 -0.75 4.62 3.99 1pvtA1 PHE 165 HB2 -0.06 0.13 0.05 -0.04 3.15 3.23 1pvtA1 PHE 165 HB3 -0.15 0.03 0.08 -0.04 3.06 2.98 1pvtA1 PHE 165 HD2 -0.36 0.03 -0.26 -0.04 7.28 6.65 1pvtA1 PHE 165 HE2 -0.24 0.00 -0.16 -0.04 7.38 6.94 1pvtA1 PHE 165 HZ -0.10 -0.11 -0.08 -0.04 7.32 6.99 1pvtA1 GLU 166 H -0.59 0.03 0.11 -0.55 8.60 7.60 1pvtA1 GLU 166 HA -0.06 0.25 0.94 -0.75 4.29 4.67 1pvtA1 GLU 166 HB2 -0.24 -0.16 0.13 -0.04 2.09 1.78 1pvtA1 GLU 166 HB3 -0.12 -0.00 -0.02 -0.04 1.99 1.80 1pvtA1 GLU 166 HG2 -0.14 0.18 -0.29 -0.04 2.34 2.05 1pvtA1 GLU 166 HG3 -0.12 -0.04 -0.07 -0.04 2.34 2.07 1pvtA1 LYS 167 H -0.43 0.06 0.13 -0.55 8.42 7.62 1pvtA1 LYS 167 HA -0.15 0.32 0.92 -0.75 4.32 4.66 1pvtA1 LYS 167 HB2 -0.25 -0.18 0.05 -0.04 1.87 1.44 1pvtA1 LYS 167 HB3 -0.15 0.12 -0.01 -0.04 1.79 1.71 1pvtA1 LYS 167 HG2 -0.11 0.12 -0.12 -0.04 1.46 1.31 1pvtA1 LYS 167 HG3 -0.17 -0.09 -0.11 -0.04 1.46 1.06 1pvtA1 LYS 167 HD2 -0.16 -0.14 -0.01 -0.04 1.69 1.35 1pvtA1 LYS 167 HD3 -0.11 0.06 -0.02 -0.04 1.68 1.57 1pvtA1 LYS 167 HE2 -0.08 0.05 -0.04 -0.04 2.99 2.89 1pvtA1 LYS 167 HE3 -0.11 -0.01 -0.03 -0.04 2.99 2.80 1pvtA1 PRO 168 HA -0.05 0.02 0.43 -0.51 4.44 4.34 1pvtA1 PRO 168 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 1pvtA1 PRO 168 HB3 0.21 0.04 0.01 -0.04 2.02 2.24 1pvtA1 PRO 168 HG2 0.14 0.05 0.04 -0.04 2.03 2.22 1pvtA1 PRO 168 HG3 0.35 0.09 -0.04 -0.04 2.03 2.39 1pvtA1 PRO 168 HD2 -0.01 0.09 0.18 -0.04 3.68 3.91 1pvtA1 PRO 168 HD3 0.01 0.33 0.20 -0.04 3.65 4.14 1pvtA1 GLY 169 H -0.15 0.16 0.15 -0.55 8.43 8.04 1pvtA1 GLY 169 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 1pvtA1 GLY 169 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 1pvtA1 SER 170 H -0.29 0.13 -0.21 -0.55 8.46 7.55 1pvtA1 SER 170 HA -0.19 0.27 0.66 -0.75 4.49 4.48 1pvtA1 SER 170 HB2 -0.21 -0.06 0.06 -0.04 3.95 3.70 1pvtA1 SER 170 HB3 -0.20 0.13 -0.18 -0.04 3.93 3.65 1pvtA1 VAL 171 H -0.31 0.21 0.08 -0.55 8.24 7.67 1pvtA1 VAL 171 HA -0.32 0.24 0.24 -0.75 4.13 3.53 1pvtA1 VAL 171 HB -0.34 -0.06 0.10 -0.04 2.12 1.78 1pvtA1 VAL 171 HG13 -0.22 0.02 -0.19 -0.04 0.97 0.54 1pvtA1 VAL 171 HG23 -0.83 0.04 -0.04 -0.04 0.95 0.08 1pvtA1 GLU 172 H -0.23 0.05 -0.17 -0.55 8.60 7.71 1pvtA1 GLU 172 HA -0.17 0.09 0.31 -0.75 4.29 3.77 1pvtA1 GLU 172 HB2 -0.17 0.03 0.07 -0.04 2.09 1.97 1pvtA1 GLU 172 HB3 -0.23 -0.09 0.04 -0.04 1.99 1.66 1pvtA1 GLU 172 HG2 -0.18 0.01 -0.19 -0.04 2.34 1.95 1pvtA1 GLU 172 HG3 -0.14 0.04 -0.02 -0.04 2.34 2.18 1pvtA1 LEU 173 H -0.33 0.03 -0.28 -0.55 8.37 7.24 1pvtA1 LEU 173 HA -0.46 0.04 0.33 -0.75 4.35 3.50 1pvtA1 LEU 173 HB2 -0.62 0.03 0.16 -0.04 1.64 1.16 1pvtA1 LEU 173 HB3 -0.45 0.15 0.08 -0.04 1.64 1.38 1pvtA1 LEU 173 HG -1.02 0.08 -0.16 -0.04 1.64 0.49 1pvtA1 LEU 173 HD13 -1.39 -0.01 -0.01 -0.04 0.93 -0.52 1pvtA1 LEU 173 HD23 -1.29 0.04 0.06 -0.04 0.89 -0.34 1pvtA1 GLY 174 H -0.23 0.27 -0.42 -0.55 8.43 7.50 1pvtA1 GLY 174 HA2 -0.09 0.02 0.31 -0.51 4.01 3.73 1pvtA1 GLY 174 HA3 -0.14 0.22 0.33 -0.51 4.01 3.91 1pvtA1 LEU 175 H -0.15 0.56 0.05 -0.55 8.37 8.28 1pvtA1 LEU 175 HA -0.09 0.02 0.33 -0.75 4.35 3.85 1pvtA1 LEU 175 HB2 -0.12 -0.02 0.13 -0.04 1.64 1.59 1pvtA1 LEU 175 HB3 -0.09 -0.03 -0.00 -0.04 1.64 1.48 1pvtA1 LEU 175 HG -0.15 0.28 -0.08 -0.04 1.64 1.65 1pvtA1 LEU 175 HD13 -0.11 -0.04 -0.09 -0.04 0.93 0.65 1pvtA1 LEU 175 HD23 -0.09 -0.00 -0.04 -0.04 0.89 0.71 1pvtA1 LYS 176 H -0.14 0.78 -0.10 -0.55 8.42 8.41 1pvtA1 LYS 176 HA -0.07 -0.05 0.34 -0.75 4.32 3.79 1pvtA1 LYS 176 HB2 -0.18 0.14 0.13 -0.04 1.87 1.92 1pvtA1 LYS 176 HB3 -0.10 -0.06 -0.03 -0.04 1.79 1.56 1pvtA1 LYS 176 HG2 -0.10 -0.05 0.00 -0.04 1.46 1.27 1pvtA1 LYS 176 HG3 -0.16 0.05 -0.10 -0.04 1.46 1.20 1pvtA1 LYS 176 HD2 -0.21 -0.03 -0.07 -0.04 1.69 1.34 1pvtA1 LYS 176 HD3 -0.11 -0.00 -0.02 -0.04 1.68 1.50 1pvtA1 LYS 176 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.83 1pvtA1 LYS 176 HE3 -0.13 -0.09 -0.06 -0.04 2.99 2.66 1pvtA1 THR 177 H -0.09 0.75 -0.05 -0.55 8.28 8.35 1pvtA1 THR 177 HA 0.10 -0.10 0.27 -0.75 4.39 3.91 1pvtA1 THR 177 HB 0.03 0.19 0.16 -0.04 4.32 4.66 1pvtA1 THR 177 HG23 0.29 -0.02 -0.22 -0.04 1.22 1.22 1pvtA1 VAL 178 H -0.07 0.79 -0.11 -0.55 8.24 8.30 1pvtA1 VAL 178 HA -0.14 0.03 0.31 -0.75 4.13 3.57 1pvtA1 VAL 178 HB -0.08 0.06 0.07 -0.04 2.12 2.13 1pvtA1 VAL 178 HG13 -0.10 -0.02 -0.12 -0.04 0.97 0.70 1pvtA1 VAL 178 HG23 -0.19 0.08 -0.02 -0.04 0.95 0.77 1pvtA1 GLU 179 H -0.03 0.52 -0.19 -0.55 8.60 8.35 1pvtA1 GLU 179 HA -0.00 -0.01 0.36 -0.75 4.29 3.89 1pvtA1 GLU 179 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 1pvtA1 GLU 179 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.87 1pvtA1 GLU 179 HG2 -0.03 -0.09 0.01 -0.04 2.34 2.20 1pvtA1 GLU 179 HG3 -0.04 0.53 0.16 -0.04 2.34 2.95 1pvtA1 LYS 180 H 0.03 0.40 -0.06 -0.55 8.42 8.24 1pvtA1 LYS 180 HA 0.05 0.01 0.48 -0.75 4.32 4.11 1pvtA1 LYS 180 HB2 0.10 0.06 -0.08 -0.04 1.87 1.91 1pvtA1 LYS 180 HB3 0.07 -0.06 0.03 -0.04 1.79 1.79 1pvtA1 LYS 180 HG2 0.04 0.29 0.00 -0.04 1.46 1.75 1pvtA1 LYS 180 HG3 0.06 -0.05 -0.09 -0.04 1.46 1.34 1pvtA1 LYS 180 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1pvtA1 LYS 180 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1pvtA1 LYS 180 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1pvtA1 LYS 180 HE3 -0.01 0.11 0.03 -0.04 2.99 3.07 1pvtA1 SER 181 H 0.08 0.61 -0.30 -0.55 8.46 8.30 1pvtA1 SER 181 HA 0.21 -0.01 0.35 -0.75 4.49 4.29 1pvtA1 SER 181 HB2 0.25 -0.09 -0.07 -0.04 3.95 4.01 1pvtA1 SER 181 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1pvtA1 GLU 182 H 0.08 0.29 -1.01 -0.55 8.60 7.41 1pvtA1 GLU 182 HA 0.07 0.04 0.44 -0.75 4.29 4.09 1pvtA1 GLU 182 HB2 0.04 0.25 0.15 -0.04 2.09 2.49 1pvtA1 GLU 182 HB3 0.05 -0.04 0.16 -0.04 1.99 2.12 1pvtA1 GLU 182 HG2 0.03 -0.08 0.01 -0.04 2.34 2.26 1pvtA1 GLU 182 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.15 1pvtA1 GLY 183 H 0.10 0.24 0.29 -0.55 8.43 8.52 1pvtA1 GLY 183 HA2 0.06 0.01 0.37 -0.51 4.01 3.93 1pvtA1 GLY 183 HA3 0.05 -0.04 0.34 -0.51 4.01 3.85 1pvtA1 LYS 184 H 0.15 0.11 -1.27 -0.55 8.42 6.85 1pvtA1 LYS 184 HA 0.14 0.06 0.68 -0.75 4.32 4.44 1pvtA1 LYS 184 HB2 0.20 -0.05 -0.07 -0.04 1.87 1.90 1pvtA1 LYS 184 HB3 0.19 0.00 0.11 -0.04 1.79 2.05 1pvtA1 LYS 184 HG2 0.10 -0.08 -0.11 -0.04 1.46 1.33 1pvtA1 LYS 184 HG3 0.10 0.23 -0.09 -0.04 1.46 1.66 1pvtA1 LYS 184 HD2 0.09 0.14 -0.04 -0.04 1.69 1.85 1pvtA1 LYS 184 HD3 0.11 0.03 -0.22 -0.04 1.68 1.55 1pvtA1 LYS 184 HE2 0.07 -0.03 -0.25 -0.04 2.99 2.73 1pvtA1 LYS 184 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 1pvtA1 ASP 185 H 0.23 0.19 0.20 -0.55 8.40 8.48 1pvtA1 ASP 185 HA 0.42 0.26 1.08 -0.75 4.63 5.63 1pvtA1 ASP 185 HB2 0.04 0.10 0.24 -0.04 2.71 3.05 1pvtA1 ASP 185 HB3 0.04 -0.02 0.30 -0.04 2.70 2.99 1pvtA1 ALA 186 H 0.24 0.22 -0.13 -0.55 8.40 8.18 1pvtA1 ALA 186 HA -0.31 0.16 0.63 -0.75 4.34 4.06 1pvtA1 ALA 186 HB3 0.12 0.03 -0.03 -0.04 1.41 1.49 1pvtA1 VAL 187 H -0.21 0.59 0.32 -0.55 8.24 8.39 1pvtA1 VAL 187 HA 0.08 0.24 1.02 -0.75 4.13 4.71 1pvtA1 VAL 187 HB 0.15 -0.03 0.02 -0.04 2.12 2.23 1pvtA1 VAL 187 HG13 0.33 -0.03 -0.36 -0.04 0.97 0.88 1pvtA1 VAL 187 HG23 0.22 0.04 -0.21 -0.04 0.95 0.96 1pvtA1 LEU 188 H 0.10 0.66 0.27 -0.55 8.37 8.85 1pvtA1 LEU 188 HA -0.00 0.15 0.90 -0.75 4.35 4.65 1pvtA1 LEU 188 HB2 0.15 -0.04 0.10 -0.04 1.64 1.81 1pvtA1 LEU 188 HB3 0.17 0.02 -0.10 -0.04 1.64 1.68 1pvtA1 LEU 188 HG -0.01 -0.03 -0.18 -0.04 1.64 1.39 1pvtA1 LEU 188 HD13 0.15 0.00 -0.11 -0.04 0.93 0.93 1pvtA1 LEU 188 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1pvtA1 TRP 189 H 0.13 0.38 0.06 -0.55 7.97 7.99 1pvtA1 TRP 189 HA 0.17 0.06 0.59 -0.75 4.62 4.69 1pvtA1 TRP 189 HB2 0.24 0.17 -0.05 -0.04 3.23 3.55 1pvtA1 TRP 189 HB3 0.50 -0.03 -0.04 -0.04 3.23 3.62 1pvtA1 TRP 189 HD1 0.08 -0.02 -0.33 -0.04 7.22 6.90 1pvtA1 TRP 189 HE1 -0.01 0.03 -0.14 -0.04 10.20 10.04 1pvtA1 TRP 189 HE3 0.39 0.09 -0.04 -0.04 7.59 7.99 1pvtA1 TRP 189 HZ2 -0.16 0.04 -0.15 -0.04 7.44 7.13 1pvtA1 TRP 189 HZ3 -0.27 -0.07 -0.05 -0.04 7.13 6.71 1pvtA1 TRP 189 HH2 -0.27 -0.05 -0.07 -0.04 7.19 6.75 1pvtA1 ASP 190 H 0.32 0.14 0.22 -0.55 8.40 8.53 1pvtA1 ASP 190 HA 0.22 0.02 0.29 -0.75 4.63 4.41 1pvtA1 ASP 190 HB2 0.27 -0.03 0.07 -0.04 2.71 2.98 1pvtA1 ASP 190 HB3 0.23 -0.07 0.10 -0.04 2.70 2.92 1pvtA1 LYS 191 H 0.04 0.17 0.16 -0.55 8.42 8.24 1pvtA1 LYS 191 HA -0.07 0.07 0.38 -0.75 4.32 3.95 1pvtA1 LYS 191 HB2 0.09 -0.08 -0.43 -0.04 1.87 1.41 1pvtA1 LYS 191 HB3 0.10 0.09 0.22 -0.04 1.79 2.16 1pvtA1 LYS 191 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.36 1pvtA1 LYS 191 HG3 -0.19 -0.02 0.15 -0.04 1.46 1.36 1pvtA1 LYS 191 HD2 -0.08 0.09 0.07 -0.04 1.69 1.73 1pvtA1 LYS 191 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1pvtA1 LYS 191 HE2 -0.04 -0.05 0.02 -0.04 2.99 2.88 1pvtA1 LYS 191 HE3 -0.08 -0.01 0.05 -0.04 2.99 2.91 1pvtA1 HIS 192 H 0.26 0.92 -0.36 -0.55 8.41 8.68 1pvtA1 HIS 192 HA 0.07 0.14 0.90 -0.75 4.63 4.99 1pvtA1 HIS 192 HB2 0.05 -0.00 -0.00 -0.04 3.26 3.27 1pvtA1 HIS 192 HB3 0.04 -0.10 0.09 -0.04 3.20 3.19 1pvtA1 HIS 192 HD2 -0.53 -0.08 -0.07 -0.04 6.97 6.25 1pvtA1 HIS 192 HE1 -0.12 0.01 -0.08 -0.04 7.75 7.51 1pvtA1 GLY 193 H 0.10 0.08 -0.13 -0.55 8.43 7.93 1pvtA1 GLY 193 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 1pvtA1 GLY 193 HA3 -0.19 0.19 0.52 -0.51 4.01 4.01 1pvtA1 VAL 194 H -0.30 0.63 0.48 -0.55 8.24 8.50 1pvtA1 VAL 194 HA -0.25 0.11 1.13 -0.75 4.13 4.36 1pvtA1 VAL 194 HB -0.12 -0.01 -0.20 -0.04 2.12 1.75 1pvtA1 VAL 194 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.68 1pvtA1 VAL 194 HG23 -0.17 0.05 -0.14 -0.04 0.95 0.64 1pvtA1 VAL 195 H -0.36 0.62 0.38 -0.55 8.24 8.33 1pvtA1 VAL 195 HA -0.31 0.25 1.08 -0.75 4.13 4.40 1pvtA1 VAL 195 HB -0.40 -0.02 0.12 -0.04 2.12 1.79 1pvtA1 VAL 195 HG13 -0.21 -0.00 -0.22 -0.04 0.97 0.50 1pvtA1 VAL 195 HG23 -1.27 -0.02 -0.17 -0.04 0.95 -0.54 1pvtA1 ALA 196 H -0.24 0.63 0.38 -0.55 8.40 8.63 1pvtA1 ALA 196 HA -0.53 0.24 1.15 -0.75 4.34 4.45 1pvtA1 ALA 196 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 1pvtA1 PHE 197 H -0.20 0.50 0.25 -0.55 8.34 8.34 1pvtA1 PHE 197 HA 0.14 0.47 1.10 -0.75 4.62 5.58 1pvtA1 PHE 197 HB2 0.17 0.02 0.00 -0.04 3.15 3.30 1pvtA1 PHE 197 HB3 0.32 0.02 0.08 -0.04 3.06 3.44 1pvtA1 PHE 197 HD2 0.19 0.11 -0.15 -0.04 7.28 7.38 1pvtA1 PHE 197 HE2 -0.00 -0.03 -0.23 -0.04 7.38 7.08 1pvtA1 PHE 197 HZ -0.02 -0.04 -0.19 -0.04 7.32 7.02 1pvtA1 GLY 198 H 0.23 0.34 0.26 -0.55 8.43 8.71 1pvtA1 GLY 198 HA2 0.07 0.14 0.39 -0.51 4.01 4.10 1pvtA1 GLY 198 HA3 0.09 -0.02 0.34 -0.51 4.01 3.92 1pvtA1 LYS 199 H 0.01 0.19 0.16 -0.55 8.42 8.23 1pvtA1 LYS 199 HA 0.01 0.35 0.48 -0.75 4.32 4.41 1pvtA1 LYS 199 HB2 0.01 -0.10 0.08 -0.04 1.87 1.83 1pvtA1 LYS 199 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 1pvtA1 LYS 199 HG2 -0.03 -0.03 0.13 -0.04 1.46 1.49 1pvtA1 LYS 199 HG3 -0.03 -0.00 0.06 -0.04 1.46 1.45 1pvtA1 LYS 199 HD2 -0.03 0.02 0.02 -0.04 1.69 1.67 1pvtA1 LYS 199 HD3 -0.04 0.04 -0.12 -0.04 1.68 1.52 1pvtA1 LYS 199 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.88 1pvtA1 LYS 199 HE3 -0.05 0.02 0.00 -0.04 2.99 2.91 1pvtA1 ASP 200 H 0.06 0.09 -0.23 -0.55 8.40 7.77 1pvtA1 ASP 200 HA 0.09 0.24 0.54 -0.75 4.63 4.75 1pvtA1 ASP 200 HB2 0.06 -0.06 0.10 -0.04 2.71 2.77 1pvtA1 ASP 200 HB3 0.06 0.22 -0.08 -0.04 2.70 2.86 1pvtA1 VAL 201 H 0.09 0.25 0.06 -0.55 8.24 8.09 1pvtA1 VAL 201 HA 0.13 0.10 0.22 -0.75 4.13 3.83 1pvtA1 VAL 201 HB 0.10 0.06 0.03 -0.04 2.12 2.26 1pvtA1 VAL 201 HG13 0.07 0.02 -0.21 -0.04 0.97 0.80 1pvtA1 VAL 201 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 1pvtA1 ALA 202 H 0.08 0.11 -0.24 -0.55 8.40 7.80 1pvtA1 ALA 202 HA 0.11 0.07 0.31 -0.75 4.34 4.08 1pvtA1 ALA 202 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1pvtA1 GLU 203 H 0.08 0.22 -0.36 -0.55 8.60 8.01 1pvtA1 GLU 203 HA 0.10 0.08 0.50 -0.75 4.29 4.22 1pvtA1 GLU 203 HB2 0.04 -0.03 0.09 -0.04 2.09 2.16 1pvtA1 GLU 203 HB3 0.06 -0.07 0.13 -0.04 1.99 2.08 1pvtA1 GLU 203 HG2 0.05 0.19 -0.10 -0.04 2.34 2.45 1pvtA1 GLU 203 HG3 0.04 0.03 0.09 -0.04 2.34 2.46 1pvtA1 ALA 204 H 0.11 0.33 -0.18 -0.55 8.40 8.11 1pvtA1 ALA 204 HA 0.07 0.27 0.21 -0.75 4.34 4.13 1pvtA1 ALA 204 HB3 0.11 0.02 -0.18 -0.04 1.41 1.33 1pvtA1 TYR 205 H 0.20 0.65 -0.09 -0.55 8.29 8.49 1pvtA1 TYR 205 HA 0.02 -0.00 0.30 -0.75 4.56 4.12 1pvtA1 TYR 205 HB2 0.05 -0.02 0.02 -0.04 3.06 3.07 1pvtA1 TYR 205 HB3 0.03 0.12 0.06 -0.04 2.98 3.15 1pvtA1 TYR 205 HD2 -0.00 0.03 -0.12 -0.04 7.15 7.03 1pvtA1 TYR 205 HE2 -0.02 0.01 -0.13 -0.04 6.85 6.66 1pvtA1 ASP 206 H 0.11 0.41 -0.38 -0.55 8.40 7.99 1pvtA1 ASP 206 HA -0.16 -0.05 0.41 -0.75 4.63 4.07 1pvtA1 ASP 206 HB2 0.13 0.15 0.23 -0.04 2.71 3.18 1pvtA1 ASP 206 HB3 0.11 -0.02 -0.00 -0.04 2.70 2.74 1pvtA1 ARG 207 H -0.00 0.52 -0.27 -0.55 8.46 8.16 1pvtA1 ARG 207 HA -0.04 0.02 0.58 -0.75 4.34 4.15 1pvtA1 ARG 207 HB2 0.07 0.11 0.18 -0.04 1.90 2.22 1pvtA1 ARG 207 HB3 0.39 -0.03 0.08 -0.04 1.80 2.20 1pvtA1 ARG 207 HG2 0.02 -0.09 0.07 -0.04 1.67 1.63 1pvtA1 ARG 207 HG3 0.09 0.18 0.15 -0.04 1.67 2.06 1pvtA1 ARG 207 HD2 0.05 0.07 0.24 -0.04 3.22 3.53 1pvtA1 ARG 207 HD3 -0.29 0.03 0.13 -0.04 3.22 3.05 1pvtA1 VAL 208 H -0.12 0.39 -0.15 -0.55 8.24 7.81 1pvtA1 VAL 208 HA -0.10 0.04 0.39 -0.75 4.13 3.70 1pvtA1 VAL 208 HB -0.31 0.11 0.17 -0.04 2.12 2.06 1pvtA1 VAL 208 HG13 -0.13 -0.02 -0.17 -0.04 0.97 0.61 1pvtA1 VAL 208 HG23 -0.08 0.04 -0.06 -0.04 0.95 0.81 1pvtA1 GLU 209 H -0.43 0.55 -0.04 -0.55 8.60 8.14 1pvtA1 GLU 209 HA -0.20 -0.02 0.30 -0.75 4.29 3.62 1pvtA1 GLU 209 HB2 -0.35 0.14 0.15 -0.04 2.09 1.98 1pvtA1 GLU 209 HB3 -0.19 -0.01 -0.05 -0.04 1.99 1.69 1pvtA1 GLU 209 HG2 -0.17 -0.03 0.02 -0.04 2.34 2.11 1pvtA1 GLU 209 HG3 -0.79 0.04 0.00 -0.04 2.34 1.55 1pvtA1 ILE 210 H -0.21 0.52 -0.21 -0.55 8.25 7.81 1pvtA1 ILE 210 HA -0.07 -0.07 0.35 -0.75 4.18 3.63 1pvtA1 ILE 210 HB -0.16 0.13 0.14 -0.04 1.89 1.95 1pvtA1 ILE 210 HG12 -0.32 -0.12 0.00 -0.04 1.49 1.02 1pvtA1 ILE 210 HG13 -0.39 0.07 0.11 -0.04 1.21 0.96 1pvtA1 ILE 210 HG23 -0.09 0.01 -0.25 -0.04 0.93 0.57 1pvtA1 ILE 210 HD13 -1.48 0.02 -0.01 -0.04 0.88 -0.64 1pvtA1 LEU 211 H -0.04 0.72 -0.12 -0.55 8.37 8.39 1pvtA1 LEU 211 HA -0.12 0.00 0.37 -0.75 4.35 3.85 1pvtA1 LEU 211 HB2 -0.10 0.14 0.20 -0.04 1.64 1.84 1pvtA1 LEU 211 HB3 -0.13 -0.10 -0.05 -0.04 1.64 1.32 1pvtA1 LEU 211 HG -0.21 0.17 0.05 -0.04 1.64 1.60 1pvtA1 LEU 211 HD13 -0.22 -0.02 -0.10 -0.04 0.93 0.54 1pvtA1 LEU 211 HD23 -0.62 -0.02 -0.04 -0.04 0.89 0.18 1pvtA1 GLU 212 H -0.09 0.78 -0.16 -0.55 8.60 8.59 1pvtA1 GLU 212 HA -0.06 -0.11 0.35 -0.75 4.29 3.72 1pvtA1 GLU 212 HB2 -0.09 0.22 0.13 -0.04 2.09 2.31 1pvtA1 GLU 212 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 1pvtA1 GLU 212 HG2 -0.07 0.01 0.01 -0.04 2.34 2.25 1pvtA1 GLU 212 HG3 -0.05 0.04 -0.00 -0.04 2.34 2.28 1pvtA1 LYS 213 H -0.05 0.74 -0.01 -0.55 8.42 8.55 1pvtA1 LYS 213 HA -0.06 -0.04 0.36 -0.75 4.32 3.83 1pvtA1 LYS 213 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 1pvtA1 LYS 213 HB3 0.04 0.07 0.07 -0.04 1.79 1.94 1pvtA1 LYS 213 HG2 -0.11 -0.01 -0.08 -0.04 1.46 1.21 1pvtA1 LYS 213 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.36 1pvtA1 LYS 213 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1pvtA1 LYS 213 HD3 0.06 -0.01 -0.04 -0.04 1.68 1.64 1pvtA1 LYS 213 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1pvtA1 LYS 213 HE3 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1pvtA1 ALA 214 H 0.02 0.67 -0.16 -0.55 8.40 8.39 1pvtA1 ALA 214 HA -0.16 -0.04 0.34 -0.75 4.34 3.73 1pvtA1 ALA 214 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 1pvtA1 ALA 215 H -0.04 0.60 -0.16 -0.55 8.40 8.25 1pvtA1 ALA 215 HA -0.03 0.05 0.37 -0.75 4.34 3.98 1pvtA1 ALA 215 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.30 1pvtA1 GLU 216 H -0.05 0.83 -0.07 -0.55 8.60 8.75 1pvtA1 GLU 216 HA -0.04 -0.04 0.34 -0.75 4.29 3.79 1pvtA1 GLU 216 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1pvtA1 GLU 216 HB3 -0.06 0.13 0.12 -0.04 1.99 2.14 1pvtA1 GLU 216 HG2 -0.04 0.00 -0.14 -0.04 2.34 2.12 1pvtA1 GLU 216 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.25 1pvtA1 ILE 217 H -0.09 0.68 -0.12 -0.55 8.25 8.17 1pvtA1 ILE 217 HA -0.07 -0.02 0.43 -0.75 4.18 3.77 1pvtA1 ILE 217 HB -0.15 0.12 0.12 -0.04 1.89 1.94 1pvtA1 ILE 217 HG12 -0.13 -0.08 0.00 -0.04 1.49 1.24 1pvtA1 ILE 217 HG13 -0.16 0.31 0.06 -0.04 1.21 1.37 1pvtA1 ILE 217 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.70 1pvtA1 ILE 217 HD13 -0.42 -0.03 -0.11 -0.04 0.88 0.29 1pvtA1 LEU 218 H -0.05 0.66 -0.13 -0.55 8.37 8.30 1pvtA1 LEU 218 HA -0.02 0.01 0.38 -0.75 4.35 3.96 1pvtA1 LEU 218 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 1pvtA1 LEU 218 HB3 -0.02 0.12 0.20 -0.04 1.64 1.90 1pvtA1 LEU 218 HG 0.00 -0.08 -0.26 -0.04 1.64 1.26 1pvtA1 LEU 218 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1pvtA1 LEU 218 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1pvtA1 LEU 219 H -0.03 0.70 -0.08 -0.55 8.37 8.41 1pvtA1 LEU 219 HA -0.02 -0.01 0.33 -0.75 4.35 3.90 1pvtA1 LEU 219 HB2 -0.03 0.18 0.11 -0.04 1.64 1.86 1pvtA1 LEU 219 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.46 1pvtA1 LEU 219 HG -0.02 -0.05 -0.02 -0.04 1.64 1.51 1pvtA1 LEU 219 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 1pvtA1 LEU 219 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1pvtA1 ARG 220 H -0.03 0.50 -0.28 -0.55 8.46 8.09 1pvtA1 ARG 220 HA -0.02 0.03 0.50 -0.75 4.34 4.09 1pvtA1 ARG 220 HB2 -0.03 0.05 0.11 -0.04 1.90 1.98 1pvtA1 ARG 220 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 1pvtA1 ARG 220 HG2 -0.02 -0.04 -0.03 -0.04 1.67 1.53 1pvtA1 ARG 220 HG3 -0.02 -0.01 -0.09 -0.04 1.67 1.51 1pvtA1 ARG 220 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 1pvtA1 ARG 220 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 1pvtA1 VAL 221 H -0.02 0.60 -0.12 -0.55 8.24 8.15 1pvtA1 VAL 221 HA -0.01 0.01 0.38 -0.75 4.13 3.75 1pvtA1 VAL 221 HB -0.02 0.17 0.18 -0.04 2.12 2.41 1pvtA1 VAL 221 HG13 -0.01 -0.07 -0.14 -0.04 0.97 0.71 1pvtA1 VAL 221 HG23 -0.02 0.04 0.06 -0.04 0.95 0.98 1pvtA1 LEU 222 H -0.01 0.62 -0.15 -0.55 8.37 8.28 1pvtA1 LEU 222 HA -0.00 -0.10 0.43 -0.75 4.35 3.92 1pvtA1 LEU 222 HB2 -0.01 0.14 0.03 -0.04 1.64 1.76 1pvtA1 LEU 222 HB3 -0.00 -0.08 0.03 -0.04 1.64 1.55 1pvtA1 LEU 222 HG -0.00 0.34 -0.03 -0.04 1.64 1.90 1pvtA1 LEU 222 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 1pvtA1 LEU 222 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.70 1pvtA1 SER 223 H -0.01 0.36 -0.55 -0.55 8.46 7.71 1pvtA1 SER 223 HA -0.01 -0.01 0.42 -0.75 4.49 4.14 1pvtA1 SER 223 HB2 -0.01 0.22 0.17 -0.04 3.95 4.29 1pvtA1 SER 223 HB3 -0.01 -0.12 0.18 -0.04 3.93 3.94 1pvtA1 LEU 224 H -0.01 0.23 -0.86 -0.55 8.37 7.18 1pvtA1 LEU 224 HA -0.01 0.09 0.74 -0.75 4.35 4.43 1pvtA1 LEU 224 HB2 -0.01 0.11 -0.02 -0.04 1.64 1.68 1pvtA1 LEU 224 HB3 -0.01 -0.09 0.11 -0.04 1.64 1.61 1pvtA1 LEU 224 HG -0.01 0.22 -0.27 -0.04 1.64 1.54 1pvtA1 LEU 224 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1pvtA1 LEU 224 HD23 -0.01 0.07 -0.03 -0.04 0.89 0.88 1pvtA1 GLY 225 H -0.01 0.38 -0.11 -0.55 8.43 8.16 1pvtA1 GLY 225 HA2 -0.00 0.01 0.41 -0.51 4.01 3.92 1pvtA1 GLY 225 HA3 -0.00 -0.02 0.43 -0.51 4.01 3.91 1pvtA1 ARG 226 H -0.00 0.18 -0.07 -0.55 8.46 8.02 1pvtA1 ARG 226 HA -0.00 0.07 0.64 -0.75 4.34 4.29 1pvtA1 ARG 226 HB2 -0.00 0.01 0.09 -0.04 1.90 1.96 1pvtA1 ARG 226 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.78 1pvtA1 ARG 226 HG2 -0.00 0.17 -0.11 -0.04 1.67 1.69 1pvtA1 ARG 226 HG3 -0.00 0.08 -0.69 -0.04 1.67 1.01 1pvtA1 ARG 226 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.10 1pvtA1 ARG 226 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.10 1pvtA1 ASN 227 H -0.00 0.17 0.04 -0.55 8.53 8.20 1pvtA1 ASN 227 HA 0.00 0.06 0.34 -0.75 4.76 4.41 1pvtA1 ASN 227 HB2 -0.00 -0.01 -0.56 -0.04 2.88 2.27 1pvtA1 ASN 227 HB3 0.00 0.01 -0.20 -0.04 2.79 2.56 1pvtA1 ASN 227 HD21 -0.00 -0.06 0.09 -0.04 7.03 7.01 1pvtA1 ASN 227 HD22 -0.00 0.46 0.32 -0.04 7.74 8.48 1pvtA1 PRO 228 HA 0.00 -0.11 0.39 -0.51 4.44 4.21 1pvtA1 PRO 228 HB2 0.00 0.11 0.18 -0.04 2.28 2.54 1pvtA1 PRO 228 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1pvtA1 PRO 228 HG2 0.00 0.08 0.08 -0.04 2.03 2.15 1pvtA1 PRO 228 HG3 0.00 -0.02 0.07 -0.04 2.03 2.04 1pvtA1 PRO 228 HD2 0.00 0.20 0.17 -0.04 3.68 4.01 1pvtA1 PRO 228 HD3 0.00 0.10 0.17 -0.04 3.65 3.88 1pvtA1 THR 229 H 0.00 0.07 0.31 -0.55 8.28 8.11 1pvtA1 THR 229 HA 0.01 0.17 0.48 -0.75 4.39 4.29 1pvtA1 THR 229 HB 0.01 0.00 0.02 -0.04 4.32 4.31 1pvtA1 THR 229 HG23 0.01 0.06 0.09 -0.04 1.22 1.33 1pvtA1 GLY 230 H 0.00 -0.01 0.00 -0.55 8.43 7.88 1pvtA1 GLY 230 HA2 0.00 0.24 0.59 -0.51 4.01 4.33 1pvtA1 GLY 230 HA3 0.00 -0.01 0.17 -0.51 4.01 3.66