============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 3 1.000 7.804 23.701 60.420 -99.200 -91.000 HIS 19 0.900 4.967 21.843 86.643 -99.200 -91.000 PHE 24 1.000 17.270 15.795 92.510 -99.200 -91.000 HIS 45 0.900 9.799 18.405 94.106 -99.200 -91.000 TRP 71 1.040 12.016 13.845 92.740 -99.200 -91.000 TRP6 71 1.020 12.049 15.971 91.704 -99.200 -91.000 PHE 101 1.000 12.392 3.678 89.533 -99.200 -91.000 PHE 121 1.000 18.383 3.264 66.881 -99.200 -91.000 PHE 148 1.000 5.621 4.102 73.060 -99.200 -91.000 TYR 160 0.840 15.989 10.723 60.315 -99.200 -91.000 PHE 168 1.000 8.729 18.492 58.827 -99.200 -91.000 TYR 171 0.840 19.736 16.429 57.009 -99.200 -91.000 HIS 174 0.900 30.689 21.188 66.710 -99.200 -91.000 PHE 194 1.000 10.578 26.488 69.558 -99.200 -91.000 PHE 211 1.000 20.557 22.596 72.344 -99.200 -91.000 TYR 219 0.840 33.544 23.694 67.427 -99.200 -91.000 TYR 224 0.840 39.487 24.995 73.326 -99.200 -91.000 PHE 228 1.000 29.263 23.653 72.298 -99.200 -91.000 HIS 229 0.900 26.727 24.534 80.104 -99.200 -91.000 TYR 233 0.840 22.908 28.161 79.144 -99.200 -91.000 TRP 235 1.040 25.579 32.348 69.326 -99.200 -91.000 TRP6 235 1.020 24.969 33.894 67.645 -99.200 -91.000 TYR 237 0.840 18.955 37.832 74.563 -99.200 -91.000 TYR 247 0.840 24.876 29.790 60.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpdA1 MET 1 HA -0.13 -0.03 0.22 -0.75 4.52 3.83 3hpdA1 MET 1 HB2 -0.24 0.07 -0.00 -0.04 2.15 1.94 3hpdA1 MET 1 HB3 -0.74 -0.12 -0.05 -0.04 2.03 1.07 3hpdA1 MET 1 HG2 -0.39 -0.10 -0.06 -0.04 2.63 2.04 3hpdA1 MET 1 HG3 -0.06 0.05 0.02 -0.04 2.56 2.53 3hpdA1 MET 1 HE3 0.22 -0.00 -0.02 -0.04 2.10 2.26 3hpdA1 LYS 2 H -0.09 0.16 0.09 -0.55 8.42 8.03 3hpdA1 LYS 2 HA -0.06 0.09 0.39 -0.75 4.32 3.99 3hpdA1 LYS 2 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 3hpdA1 LYS 2 HB3 0.03 -0.02 0.12 -0.04 1.79 1.87 3hpdA1 LYS 2 HG2 0.05 -0.00 -0.26 -0.04 1.46 1.21 3hpdA1 LYS 2 HG3 0.02 0.01 0.03 -0.04 1.46 1.47 3hpdA1 LYS 2 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.69 3hpdA1 LYS 2 HD3 0.04 0.03 -0.03 -0.04 1.68 1.69 3hpdA1 LYS 2 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 3hpdA1 LYS 2 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 3hpdA1 PHE 3 H -0.12 0.12 -0.14 -0.55 8.34 7.65 3hpdA1 PHE 3 HA 0.00 0.11 0.42 -0.75 4.62 4.40 3hpdA1 PHE 3 HB2 -0.02 0.05 0.06 -0.04 3.15 3.20 3hpdA1 PHE 3 HB3 -0.01 0.01 0.06 -0.04 3.06 3.08 3hpdA1 PHE 3 HD2 -0.06 0.03 -0.29 -0.04 7.28 6.92 3hpdA1 PHE 3 HE2 -0.22 0.04 -0.10 -0.04 7.38 7.06 3hpdA1 PHE 3 HZ -0.96 -0.00 -0.13 -0.04 7.32 6.18 3hpdA1 ILE 4 H -0.51 0.36 -0.46 -0.55 8.25 7.09 3hpdA1 ILE 4 HA -0.01 0.09 0.47 -0.75 4.18 3.97 3hpdA1 ILE 4 HB -0.24 0.27 0.09 -0.04 1.89 1.97 3hpdA1 ILE 4 HG12 -0.32 -0.03 -0.11 -0.04 1.49 0.98 3hpdA1 ILE 4 HG13 -1.19 -0.12 -0.09 -0.04 1.21 -0.23 3hpdA1 ILE 4 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.67 3hpdA1 ILE 4 HD13 -0.30 0.03 -0.07 -0.04 0.88 0.49 3hpdA1 ILE 5 H -0.08 0.32 -0.03 -0.55 8.25 7.91 3hpdA1 ILE 5 HA 0.03 0.06 0.38 -0.75 4.18 3.89 3hpdA1 ILE 5 HB -0.01 0.09 0.15 -0.04 1.89 2.08 3hpdA1 ILE 5 HG12 0.00 -0.04 0.03 -0.04 1.49 1.45 3hpdA1 ILE 5 HG13 -0.04 0.07 -0.00 -0.04 1.21 1.20 3hpdA1 ILE 5 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 3hpdA1 ILE 5 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 3hpdA1 GLU 6 H 0.04 0.41 -0.18 -0.55 8.60 8.33 3hpdA1 GLU 6 HA 0.05 0.06 0.43 -0.75 4.29 4.07 3hpdA1 GLU 6 HB2 0.10 0.01 0.08 -0.04 2.09 2.23 3hpdA1 GLU 6 HB3 0.07 0.03 -0.00 -0.04 1.99 2.04 3hpdA1 GLU 6 HG2 0.04 0.10 0.04 -0.04 2.34 2.48 3hpdA1 GLU 6 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.31 3hpdA1 ALA 7 H 0.14 0.35 -0.34 -0.55 8.40 8.00 3hpdA1 ALA 7 HA 0.15 0.08 0.40 -0.75 4.34 4.21 3hpdA1 ALA 7 HB3 0.31 0.02 0.06 -0.04 1.41 1.76 3hpdA1 LEU 8 H 0.21 0.50 -0.18 -0.55 8.37 8.36 3hpdA1 LEU 8 HA 0.15 0.05 0.35 -0.75 4.35 4.14 3hpdA1 LEU 8 HB2 0.24 -0.02 0.07 -0.04 1.64 1.89 3hpdA1 LEU 8 HB3 0.11 0.05 0.10 -0.04 1.64 1.86 3hpdA1 LEU 8 HG 0.05 0.03 -0.20 -0.04 1.64 1.48 3hpdA1 LEU 8 HD13 0.12 0.02 0.02 -0.04 0.93 1.05 3hpdA1 LEU 8 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 3hpdA1 LYS 9 H 0.07 0.40 -0.22 -0.55 8.42 8.11 3hpdA1 LYS 9 HA 0.01 0.05 0.42 -0.75 4.32 4.04 3hpdA1 LYS 9 HB2 0.03 0.10 0.16 -0.04 1.87 2.13 3hpdA1 LYS 9 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 3hpdA1 LYS 9 HG2 0.01 -0.04 0.05 -0.04 1.46 1.45 3hpdA1 LYS 9 HG3 0.03 0.20 0.11 -0.04 1.46 1.76 3hpdA1 LYS 9 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 3hpdA1 LYS 9 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 3hpdA1 LYS 9 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 3hpdA1 LYS 9 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 3hpdA1 ARG 10 H 0.04 0.46 -0.24 -0.55 8.46 8.18 3hpdA1 ARG 10 HA 0.01 -0.02 0.43 -0.75 4.34 4.00 3hpdA1 ARG 10 HB2 0.05 0.11 0.18 -0.04 1.90 2.19 3hpdA1 ARG 10 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 3hpdA1 ARG 10 HG2 0.03 -0.09 0.05 -0.04 1.67 1.61 3hpdA1 ARG 10 HG3 0.05 0.17 0.07 -0.04 1.67 1.91 3hpdA1 ARG 10 HD2 0.03 0.04 0.06 -0.04 3.22 3.30 3hpdA1 ARG 10 HD3 0.04 -0.12 0.02 -0.04 3.22 3.11 3hpdA1 VAL 11 H -0.05 0.52 -0.16 -0.55 8.24 8.00 3hpdA1 VAL 11 HA -0.10 0.03 0.36 -0.75 4.13 3.67 3hpdA1 VAL 11 HB -0.24 0.14 0.11 -0.04 2.12 2.08 3hpdA1 VAL 11 HG13 -0.23 -0.00 -0.33 -0.04 0.97 0.36 3hpdA1 VAL 11 HG23 -0.59 0.04 -0.16 -0.04 0.95 0.21 3hpdA1 ARG 12 H -0.05 0.45 -0.14 -0.55 8.46 8.17 3hpdA1 ARG 12 HA -0.04 0.18 0.51 -0.75 4.34 4.23 3hpdA1 ARG 12 HB2 -0.03 -0.02 0.16 -0.04 1.90 1.98 3hpdA1 ARG 12 HB3 -0.04 -0.08 0.10 -0.04 1.80 1.75 3hpdA1 ARG 12 HG2 -0.04 0.13 0.20 -0.04 1.67 1.92 3hpdA1 ARG 12 HG3 -0.05 0.00 0.12 -0.04 1.67 1.70 3hpdA1 ARG 12 HD2 -0.03 -0.15 -0.01 -0.04 3.22 2.98 3hpdA1 ARG 12 HD3 -0.06 -0.10 0.06 -0.04 3.22 3.08 3hpdA1 GLU 13 H -0.02 0.39 -0.18 -0.55 8.60 8.25 3hpdA1 GLU 13 HA -0.01 0.02 0.57 -0.75 4.29 4.11 3hpdA1 GLU 13 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 3hpdA1 GLU 13 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.89 3hpdA1 GLU 13 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 3hpdA1 GLU 13 HG3 -0.00 0.50 0.13 -0.04 2.34 2.92 3hpdA1 ARG 14 H -0.02 0.58 -0.03 -0.55 8.46 8.44 3hpdA1 ARG 14 HA -0.01 0.05 0.61 -0.75 4.34 4.24 3hpdA1 ARG 14 HB2 -0.02 0.12 0.07 -0.04 1.90 2.04 3hpdA1 ARG 14 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 3hpdA1 ARG 14 HG2 -0.00 -0.07 -0.01 -0.04 1.67 1.54 3hpdA1 ARG 14 HG3 -0.00 0.02 0.08 -0.04 1.67 1.73 3hpdA1 ARG 14 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.19 3hpdA1 ARG 14 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.19 3hpdA1 ARG 15 H -0.03 0.45 -0.16 -0.55 8.46 8.17 3hpdA1 ARG 15 HA -0.03 0.28 0.44 -0.75 4.34 4.28 3hpdA1 ARG 15 HB2 -0.01 0.01 -0.06 -0.04 1.90 1.80 3hpdA1 ARG 15 HB3 -0.01 -0.11 0.10 -0.04 1.80 1.73 3hpdA1 ARG 15 HG2 -0.01 0.17 -0.21 -0.04 1.67 1.57 3hpdA1 ARG 15 HG3 -0.01 -0.14 -0.11 -0.04 1.67 1.38 3hpdA1 ARG 15 HD2 -0.00 -0.19 0.02 -0.04 3.22 3.01 3hpdA1 ARG 15 HD3 -0.00 -0.09 -0.02 -0.04 3.22 3.07 3hpdA1 PRO 16 HA -0.01 0.09 0.43 -0.51 4.44 4.44 3hpdA1 PRO 16 HB2 -0.01 -0.01 -0.09 -0.04 2.28 2.13 3hpdA1 PRO 16 HB3 -0.02 0.07 0.00 -0.04 2.02 2.04 3hpdA1 PRO 16 HG2 -0.05 -0.14 0.02 -0.04 2.03 1.81 3hpdA1 PRO 16 HG3 -0.07 0.15 0.03 -0.04 2.03 2.10 3hpdA1 PRO 16 HD2 -0.06 0.19 0.16 -0.04 3.68 3.93 3hpdA1 PRO 16 HD3 -0.05 0.09 0.03 -0.04 3.65 3.69 3hpdA1 LEU 17 H 0.00 0.18 0.22 -0.55 8.37 8.22 3hpdA1 LEU 17 HA 0.01 0.25 0.81 -0.75 4.35 4.67 3hpdA1 LEU 17 HB2 -0.00 0.07 0.08 -0.04 1.64 1.75 3hpdA1 LEU 17 HB3 0.01 0.01 0.22 -0.04 1.64 1.83 3hpdA1 LEU 17 HG 0.01 -0.12 -0.31 -0.04 1.64 1.18 3hpdA1 LEU 17 HD13 0.00 0.04 -0.22 -0.04 0.93 0.71 3hpdA1 LEU 17 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.64 3hpdA1 VAL 18 H 0.03 0.79 0.29 -0.55 8.24 8.80 3hpdA1 VAL 18 HA 0.05 0.20 0.96 -0.75 4.13 4.58 3hpdA1 VAL 18 HB 0.03 -0.07 0.02 -0.04 2.12 2.05 3hpdA1 VAL 18 HG13 0.03 -0.00 -0.31 -0.04 0.97 0.65 3hpdA1 VAL 18 HG23 0.01 0.06 -0.41 -0.04 0.95 0.56 3hpdA1 HIS 19 H 0.14 0.67 0.33 -0.55 8.41 9.00 3hpdA1 HIS 19 HA 0.02 0.18 0.75 -0.75 4.63 4.82 3hpdA1 HIS 19 HB2 0.01 0.05 0.05 -0.04 3.26 3.34 3hpdA1 HIS 19 HB3 0.01 0.08 0.25 -0.04 3.20 3.49 3hpdA1 HIS 19 HD2 0.04 0.11 0.04 -0.04 6.97 7.12 3hpdA1 HIS 19 HE1 -0.01 -0.07 -0.11 -0.04 7.75 7.52 3hpdA1 ASN 20 H 0.25 0.73 0.48 -0.55 8.53 9.44 3hpdA1 ASN 20 HA -0.03 0.29 1.12 -0.75 4.76 5.38 3hpdA1 ASN 20 HB2 0.09 -0.04 0.10 -0.04 2.88 2.99 3hpdA1 ASN 20 HB3 0.04 -0.14 -0.09 -0.04 2.79 2.56 3hpdA1 ASN 20 HD21 0.05 0.05 -0.19 -0.04 7.03 6.90 3hpdA1 ASN 20 HD22 0.08 0.14 -0.04 -0.04 7.74 7.87 3hpdA1 ILE 21 H -0.06 0.80 0.26 -0.55 8.25 8.70 3hpdA1 ILE 21 HA 0.21 0.09 0.75 -0.75 4.18 4.47 3hpdA1 ILE 21 HB -0.02 -0.04 0.28 -0.04 1.89 2.08 3hpdA1 ILE 21 HG12 -0.01 0.30 0.07 -0.04 1.49 1.80 3hpdA1 ILE 21 HG13 -0.46 -0.00 -0.21 -0.04 1.21 0.49 3hpdA1 ILE 21 HG23 0.18 -0.03 -0.00 -0.04 0.93 1.04 3hpdA1 ILE 21 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.65 3hpdA1 THR 22 H 0.16 0.17 -0.10 -0.55 8.28 7.96 3hpdA1 THR 22 HA -0.07 0.24 1.08 -0.75 4.39 4.89 3hpdA1 THR 22 HB -0.01 0.09 -0.24 -0.04 4.32 4.12 3hpdA1 THR 22 HG23 0.00 0.05 -0.21 -0.04 1.22 1.02 3hpdA1 ASN 23 H -0.17 0.07 0.11 -0.55 8.53 7.99 3hpdA1 ASN 23 HA -0.77 0.28 0.78 -0.75 4.76 4.30 3hpdA1 ASN 23 HB2 -0.29 0.05 0.02 -0.04 2.88 2.62 3hpdA1 ASN 23 HB3 -0.24 -0.05 0.02 -0.04 2.79 2.47 3hpdA1 ASN 23 HD21 -0.07 0.05 -0.00 -0.04 7.03 6.97 3hpdA1 ASN 23 HD22 -0.11 -0.06 0.03 -0.04 7.74 7.56 3hpdA1 PHE 24 H -0.67 0.22 0.14 -0.55 8.34 7.47 3hpdA1 PHE 24 HA -0.12 0.12 0.34 -0.75 4.62 4.21 3hpdA1 PHE 24 HB2 -0.13 -0.00 0.08 -0.04 3.15 3.06 3hpdA1 PHE 24 HB3 -0.08 0.07 0.06 -0.04 3.06 3.07 3hpdA1 PHE 24 HD2 -0.16 0.00 0.04 -0.04 7.28 7.13 3hpdA1 PHE 24 HE2 -0.12 0.04 0.01 -0.04 7.38 7.28 3hpdA1 PHE 24 HZ -0.07 -0.03 0.00 -0.04 7.32 7.18 3hpdA1 VAL 25 H -0.01 0.01 -0.29 -0.55 8.24 7.40 3hpdA1 VAL 25 HA 0.05 0.19 0.49 -0.75 4.13 4.11 3hpdA1 VAL 25 HB -0.01 -0.08 -0.03 -0.04 2.12 1.96 3hpdA1 VAL 25 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3hpdA1 VAL 25 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 3hpdA1 VAL 26 H -0.02 0.21 -0.28 -0.55 8.24 7.60 3hpdA1 VAL 26 HA 0.05 0.27 0.94 -0.75 4.13 4.63 3hpdA1 VAL 26 HB 0.02 0.03 0.08 -0.04 2.12 2.21 3hpdA1 VAL 26 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 3hpdA1 VAL 26 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 3hpdA1 MET 27 H 0.04 0.26 -0.27 -0.55 8.47 7.95 3hpdA1 MET 27 HA 0.04 0.06 0.28 -0.75 4.52 4.15 3hpdA1 MET 27 HB2 0.08 0.02 0.08 -0.04 2.15 2.29 3hpdA1 MET 27 HB3 0.08 0.06 -0.07 -0.04 2.03 2.07 3hpdA1 MET 27 HG2 0.02 0.11 -0.12 -0.04 2.63 2.60 3hpdA1 MET 27 HG3 0.16 0.02 -0.03 -0.04 2.56 2.67 3hpdA1 MET 27 HE3 0.04 -0.01 -0.26 -0.04 2.10 1.84 3hpdA1 ASN 28 H 0.06 0.14 -0.12 -0.55 8.53 8.07 3hpdA1 ASN 28 HA 0.03 0.15 0.46 -0.75 4.76 4.65 3hpdA1 ASN 28 HB2 0.03 0.02 0.06 -0.04 2.88 2.95 3hpdA1 ASN 28 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 3hpdA1 ASN 28 HD21 -0.04 0.05 -0.02 -0.04 7.03 6.99 3hpdA1 ASN 28 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 3hpdA1 THR 29 H 0.09 0.04 -0.23 -0.55 8.28 7.62 3hpdA1 THR 29 HA 0.22 0.10 0.39 -0.75 4.39 4.35 3hpdA1 THR 29 HB 0.13 -0.05 0.10 -0.04 4.32 4.46 3hpdA1 THR 29 HG23 0.12 0.02 -0.07 -0.04 1.22 1.24 3hpdA1 THR 30 H 0.08 0.66 -0.12 -0.55 8.28 8.35 3hpdA1 THR 30 HA 0.10 0.06 0.43 -0.75 4.39 4.23 3hpdA1 THR 30 HB 0.03 0.01 -0.01 -0.04 4.32 4.31 3hpdA1 THR 30 HG23 0.01 -0.03 -0.13 -0.04 1.22 1.03 3hpdA1 ALA 31 H 0.06 0.26 -0.36 -0.55 8.40 7.81 3hpdA1 ALA 31 HA 0.05 0.06 0.43 -0.75 4.34 4.12 3hpdA1 ALA 31 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 3hpdA1 ASN 32 H 0.03 0.56 -0.09 -0.55 8.53 8.48 3hpdA1 ASN 32 HA -0.02 0.08 0.47 -0.75 4.76 4.54 3hpdA1 ASN 32 HB2 -0.21 0.07 0.11 -0.04 2.88 2.80 3hpdA1 ASN 32 HB3 -0.44 -0.02 -0.01 -0.04 2.79 2.28 3hpdA1 ASN 32 HD21 -0.15 -0.04 -0.03 -0.04 7.03 6.77 3hpdA1 ASN 32 HD22 -0.25 -0.05 -0.08 -0.04 7.74 7.32 3hpdA1 ALA 33 H 0.22 0.29 -0.35 -0.55 8.40 8.01 3hpdA1 ALA 33 HA 0.34 0.04 0.43 -0.75 4.34 4.39 3hpdA1 ALA 33 HB3 0.18 0.02 0.06 -0.04 1.41 1.62 3hpdA1 LEU 34 H 0.09 0.45 -0.24 -0.55 8.37 8.12 3hpdA1 LEU 34 HA 0.05 0.01 0.32 -0.75 4.35 3.98 3hpdA1 LEU 34 HB2 0.05 0.11 0.09 -0.04 1.64 1.84 3hpdA1 LEU 34 HB3 0.03 0.02 -0.29 -0.04 1.64 1.36 3hpdA1 LEU 34 HG 0.04 -0.08 -0.14 -0.04 1.64 1.42 3hpdA1 LEU 34 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.78 3hpdA1 LEU 34 HD23 0.01 0.07 -0.15 -0.04 0.89 0.78 3hpdA1 LEU 35 H 0.05 0.39 -0.17 -0.55 8.37 8.10 3hpdA1 LEU 35 HA 0.03 0.37 0.45 -0.75 4.35 4.45 3hpdA1 LEU 35 HB2 0.01 -0.05 0.14 -0.04 1.64 1.69 3hpdA1 LEU 35 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 3hpdA1 LEU 35 HG 0.01 0.07 0.08 -0.04 1.64 1.77 3hpdA1 LEU 35 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 3hpdA1 LEU 35 HD23 0.01 0.07 0.09 -0.04 0.89 1.01 3hpdA1 ALA 36 H 0.10 0.43 -0.25 -0.55 8.40 8.14 3hpdA1 ALA 36 HA 0.14 0.00 0.36 -0.75 4.34 4.08 3hpdA1 ALA 36 HB3 0.17 0.00 0.09 -0.04 1.41 1.64 3hpdA1 LEU 37 H 0.10 0.33 -0.29 -0.55 8.37 7.97 3hpdA1 LEU 37 HA 0.08 0.27 0.36 -0.75 4.35 4.31 3hpdA1 LEU 37 HB2 0.09 -0.08 0.07 -0.04 1.64 1.68 3hpdA1 LEU 37 HB3 0.02 0.03 0.08 -0.04 1.64 1.73 3hpdA1 LEU 37 HG -0.09 0.07 -0.17 -0.04 1.64 1.40 3hpdA1 LEU 37 HD13 0.13 0.01 0.02 -0.04 0.93 1.05 3hpdA1 LEU 37 HD23 -0.23 -0.05 -0.08 -0.04 0.89 0.49 3hpdA1 GLY 38 H 0.04 0.27 -0.24 -0.55 8.43 7.95 3hpdA1 GLY 38 HA2 0.03 0.03 0.25 -0.51 4.01 3.81 3hpdA1 GLY 38 HA3 -0.02 0.13 0.87 -0.51 4.01 4.48 3hpdA1 ALA 39 H -0.01 0.32 0.13 -0.55 8.40 8.30 3hpdA1 ALA 39 HA -0.03 0.22 0.73 -0.75 4.34 4.51 3hpdA1 ALA 39 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.29 3hpdA1 SER 40 H -0.00 0.74 0.18 -0.55 8.46 8.83 3hpdA1 SER 40 HA 0.01 0.17 0.88 -0.75 4.49 4.80 3hpdA1 SER 40 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 3hpdA1 SER 40 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 3hpdA1 PRO 41 HA 0.04 0.30 0.87 -0.51 4.44 5.13 3hpdA1 PRO 41 HB2 0.05 -0.09 0.00 -0.04 2.28 2.19 3hpdA1 PRO 41 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 3hpdA1 PRO 41 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 3hpdA1 PRO 41 HG3 0.03 0.07 0.11 -0.04 2.03 2.19 3hpdA1 PRO 41 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 3hpdA1 PRO 41 HD3 0.02 0.20 0.00 -0.04 3.65 3.83 3hpdA1 VAL 42 H 0.07 0.48 0.23 -0.55 8.24 8.48 3hpdA1 VAL 42 HA 0.03 0.09 0.58 -0.75 4.13 4.07 3hpdA1 VAL 42 HB -0.00 0.14 -0.15 -0.04 2.12 2.07 3hpdA1 VAL 42 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 3hpdA1 VAL 42 HG23 -0.05 -0.02 -0.15 -0.04 0.95 0.70 3hpdA1 MET 43 H 0.08 0.20 0.11 -0.55 8.47 8.31 3hpdA1 MET 43 HA 0.19 0.35 1.08 -0.75 4.52 5.39 3hpdA1 MET 43 HB2 0.11 -0.01 0.16 -0.04 2.15 2.37 3hpdA1 MET 43 HB3 0.18 -0.06 0.01 -0.04 2.03 2.13 3hpdA1 MET 43 HG2 0.10 -0.06 -0.01 -0.04 2.63 2.62 3hpdA1 MET 43 HG3 0.12 0.00 0.01 -0.04 2.56 2.65 3hpdA1 MET 43 HE3 0.06 0.05 -0.08 -0.04 2.10 2.09 3hpdA1 ALA 44 H 0.30 0.57 0.24 -0.55 8.40 8.97 3hpdA1 ALA 44 HA 0.12 0.01 0.63 -0.75 4.34 4.35 3hpdA1 ALA 44 HB3 -0.07 0.03 -0.13 -0.04 1.41 1.20 3hpdA1 HIS 45 H -0.23 -0.07 0.18 -0.55 8.41 7.74 3hpdA1 HIS 45 HA -0.09 0.28 0.82 -0.75 4.63 4.89 3hpdA1 HIS 45 HB2 -0.81 -0.02 0.06 -0.04 3.26 2.45 3hpdA1 HIS 45 HB3 -0.48 0.06 -0.16 -0.04 3.20 2.57 3hpdA1 HIS 45 HD2 -0.90 -0.04 -0.17 -0.04 6.97 5.81 3hpdA1 HIS 45 HE1 0.05 0.06 -0.02 -0.04 7.75 7.80 3hpdA1 ALA 46 H -0.59 -0.03 0.14 -0.55 8.40 7.37 3hpdA1 ALA 46 HA -0.38 0.06 0.44 -0.75 4.34 3.71 3hpdA1 ALA 46 HB3 -0.26 0.03 0.11 -0.04 1.41 1.24 3hpdA1 GLU 47 H -0.14 0.17 0.24 -0.55 8.60 8.33 3hpdA1 GLU 47 HA -0.07 0.12 0.45 -0.75 4.29 4.04 3hpdA1 GLU 47 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.10 3hpdA1 GLU 47 HB3 -0.04 0.07 0.07 -0.04 1.99 2.04 3hpdA1 GLU 47 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 3hpdA1 GLU 47 HG3 -0.08 0.01 0.11 -0.04 2.34 2.34 3hpdA1 GLU 48 H -0.09 -0.01 -0.35 -0.55 8.60 7.60 3hpdA1 GLU 48 HA -0.04 0.15 0.42 -0.75 4.29 4.07 3hpdA1 GLU 48 HB2 -0.07 -0.06 -0.01 -0.04 2.09 1.92 3hpdA1 GLU 48 HB3 -0.05 0.08 0.06 -0.04 1.99 2.04 3hpdA1 GLU 48 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 3hpdA1 GLU 48 HG3 -0.04 0.05 0.00 -0.04 2.34 2.31 3hpdA1 GLU 49 H -0.08 0.41 -0.40 -0.55 8.60 7.99 3hpdA1 GLU 49 HA -0.05 0.22 0.83 -0.75 4.29 4.54 3hpdA1 GLU 49 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 3hpdA1 GLU 49 HB3 -0.07 0.01 -0.17 -0.04 1.99 1.72 3hpdA1 GLU 49 HG2 -0.12 -0.07 -0.05 -0.04 2.34 2.06 3hpdA1 GLU 49 HG3 -0.10 0.04 -0.32 -0.04 2.34 1.93 3hpdA1 LEU 50 H -0.05 0.24 -0.07 -0.55 8.37 7.94 3hpdA1 LEU 50 HA 0.02 0.05 0.26 -0.75 4.35 3.93 3hpdA1 LEU 50 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 3hpdA1 LEU 50 HB3 0.03 0.06 -0.10 -0.04 1.64 1.59 3hpdA1 LEU 50 HG -0.05 0.09 -0.33 -0.04 1.64 1.31 3hpdA1 LEU 50 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 3hpdA1 LEU 50 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 3hpdA1 GLU 51 H -0.02 0.14 -0.19 -0.55 8.60 7.99 3hpdA1 GLU 51 HA 0.00 0.13 0.34 -0.75 4.29 4.01 3hpdA1 GLU 51 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 3hpdA1 GLU 51 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.92 3hpdA1 GLU 51 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 3hpdA1 GLU 51 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.31 3hpdA1 GLU 52 H -0.03 0.06 -0.25 -0.55 8.60 7.83 3hpdA1 GLU 52 HA -0.02 0.11 0.37 -0.75 4.29 3.99 3hpdA1 GLU 52 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 3hpdA1 GLU 52 HB3 -0.04 0.04 -0.01 -0.04 1.99 1.94 3hpdA1 GLU 52 HG2 -0.02 0.05 0.01 -0.04 2.34 2.33 3hpdA1 GLU 52 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 3hpdA1 MET 53 H -0.07 0.48 -0.23 -0.55 8.47 8.10 3hpdA1 MET 53 HA -0.12 0.07 0.46 -0.75 4.52 4.18 3hpdA1 MET 53 HB2 -0.17 0.04 0.02 -0.04 2.15 2.00 3hpdA1 MET 53 HB3 -0.32 0.04 -0.01 -0.04 2.03 1.70 3hpdA1 MET 53 HG2 -0.47 -0.10 -0.14 -0.04 2.63 1.88 3hpdA1 MET 53 HG3 -0.56 0.04 -0.12 -0.04 2.56 1.87 3hpdA1 MET 53 HE3 -0.09 -0.02 -0.09 -0.04 2.10 1.86 3hpdA1 ILE 54 H -0.00 0.60 -0.06 -0.55 8.25 8.24 3hpdA1 ILE 54 HA 0.13 0.02 0.38 -0.75 4.18 3.95 3hpdA1 ILE 54 HB 0.05 0.05 0.03 -0.04 1.89 1.98 3hpdA1 ILE 54 HG12 0.32 -0.03 -0.03 -0.04 1.49 1.70 3hpdA1 ILE 54 HG13 0.20 0.06 0.07 -0.04 1.21 1.50 3hpdA1 ILE 54 HG23 0.05 0.01 -0.15 -0.04 0.93 0.80 3hpdA1 ILE 54 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.85 3hpdA1 ARG 55 H -0.00 0.29 -0.37 -0.55 8.46 7.83 3hpdA1 ARG 55 HA 0.01 0.07 0.41 -0.75 4.34 4.07 3hpdA1 ARG 55 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 3hpdA1 ARG 55 HB3 -0.01 -0.04 -0.03 -0.04 1.80 1.68 3hpdA1 ARG 55 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 3hpdA1 ARG 55 HG3 -0.00 0.17 0.03 -0.04 1.67 1.83 3hpdA1 ARG 55 HD2 -0.01 -0.11 -0.19 -0.04 3.22 2.87 3hpdA1 ARG 55 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3hpdA1 LEU 56 H -0.02 0.17 -0.34 -0.55 8.37 7.63 3hpdA1 LEU 56 HA -0.01 0.01 0.47 -0.75 4.35 4.06 3hpdA1 LEU 56 HB2 -0.04 0.15 0.23 -0.04 1.64 1.94 3hpdA1 LEU 56 HB3 -0.04 0.00 0.02 -0.04 1.64 1.57 3hpdA1 LEU 56 HG -0.02 -0.01 0.01 -0.04 1.64 1.57 3hpdA1 LEU 56 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 3hpdA1 LEU 56 HD23 -0.04 -0.04 -0.03 -0.04 0.89 0.75 3hpdA1 ALA 57 H -0.00 0.26 -0.20 -0.55 8.40 7.91 3hpdA1 ALA 57 HA 0.01 0.00 0.47 -0.75 4.34 4.07 3hpdA1 ALA 57 HB3 0.07 -0.04 0.11 -0.04 1.41 1.51 3hpdA1 ASP 58 H 0.03 0.62 0.43 -0.55 8.40 8.93 3hpdA1 ASP 58 HA 0.01 0.22 0.89 -0.75 4.63 5.00 3hpdA1 ASP 58 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 3hpdA1 ASP 58 HB3 0.01 0.03 0.18 -0.04 2.70 2.89 3hpdA1 ALA 59 H 0.04 0.16 0.28 -0.55 8.40 8.33 3hpdA1 ALA 59 HA 0.02 0.23 0.52 -0.75 4.34 4.35 3hpdA1 ALA 59 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 3hpdA1 VAL 60 H 0.01 0.78 0.30 -0.55 8.24 8.78 3hpdA1 VAL 60 HA -0.01 0.27 1.11 -0.75 4.13 4.74 3hpdA1 VAL 60 HB -0.03 0.02 0.08 -0.04 2.12 2.15 3hpdA1 VAL 60 HG13 -0.19 -0.04 -0.19 -0.04 0.97 0.52 3hpdA1 VAL 60 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 3hpdA1 VAL 61 H -0.06 0.84 0.36 -0.55 8.24 8.83 3hpdA1 VAL 61 HA -0.03 0.21 1.06 -0.75 4.13 4.61 3hpdA1 VAL 61 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 3hpdA1 VAL 61 HG13 -0.02 -0.05 -0.33 -0.04 0.97 0.53 3hpdA1 VAL 61 HG23 0.00 0.02 -0.17 -0.04 0.95 0.77 3hpdA1 ILE 62 H -0.05 0.87 0.40 -0.55 8.25 8.93 3hpdA1 ILE 62 HA -0.04 0.27 1.06 -0.75 4.18 4.70 3hpdA1 ILE 62 HB -0.05 0.00 0.16 -0.04 1.89 1.96 3hpdA1 ILE 62 HG12 -0.06 -0.01 -0.03 -0.04 1.49 1.35 3hpdA1 ILE 62 HG13 -0.07 0.00 -0.29 -0.04 1.21 0.81 3hpdA1 ILE 62 HG23 -0.04 -0.03 -0.13 -0.04 0.93 0.69 3hpdA1 ILE 62 HD13 -0.04 0.01 -0.06 -0.04 0.88 0.75 3hpdA1 ASN 63 H -0.04 0.71 0.34 -0.55 8.53 9.00 3hpdA1 ASN 63 HA -0.07 0.23 1.02 -0.75 4.76 5.19 3hpdA1 ASN 63 HB2 -0.06 0.14 -0.09 -0.04 2.88 2.83 3hpdA1 ASN 63 HB3 -0.08 -0.13 0.25 -0.04 2.79 2.79 3hpdA1 ASN 63 HD21 -0.06 -0.09 0.04 -0.04 7.03 6.88 3hpdA1 ASN 63 HD22 -0.06 0.16 0.02 -0.04 7.74 7.82 3hpdA1 ILE 64 H -0.09 0.39 0.22 -0.55 8.25 8.22 3hpdA1 ILE 64 HA -0.12 0.18 0.60 -0.75 4.18 4.08 3hpdA1 ILE 64 HB -0.15 -0.04 0.13 -0.04 1.89 1.79 3hpdA1 ILE 64 HG12 -0.09 0.00 0.16 -0.04 1.49 1.52 3hpdA1 ILE 64 HG13 -0.10 0.15 -0.21 -0.04 1.21 1.02 3hpdA1 ILE 64 HG23 -0.10 0.04 -0.11 -0.04 0.93 0.71 3hpdA1 ILE 64 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.58 3hpdA1 GLY 65 H -0.13 0.07 -0.38 -0.55 8.43 7.45 3hpdA1 GLY 65 HA2 -0.08 0.10 0.30 -0.51 4.01 3.83 3hpdA1 GLY 65 HA3 -0.11 -0.06 0.27 -0.51 4.01 3.60 3hpdA1 THR 66 H -0.29 0.09 -0.34 -0.55 8.28 7.18 3hpdA1 THR 66 HA -0.09 0.29 0.87 -0.75 4.39 4.71 3hpdA1 THR 66 HB -0.03 0.11 0.21 -0.04 4.32 4.57 3hpdA1 THR 66 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.01 3hpdA1 LEU 67 H -0.12 0.41 -0.14 -0.55 8.37 7.97 3hpdA1 LEU 67 HA -0.20 0.05 0.42 -0.75 4.35 3.86 3hpdA1 LEU 67 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 3hpdA1 LEU 67 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.54 3hpdA1 LEU 67 HG -0.16 0.23 0.08 -0.04 1.64 1.75 3hpdA1 LEU 67 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 3hpdA1 LEU 67 HD23 -0.61 -0.01 -0.14 -0.04 0.89 0.09 3hpdA1 ASP 68 H 0.24 0.16 0.25 -0.55 8.40 8.50 3hpdA1 ASP 68 HA 0.34 0.20 0.46 -0.75 4.63 4.88 3hpdA1 ASP 68 HB2 0.17 -0.04 0.22 -0.04 2.71 3.01 3hpdA1 ASP 68 HB3 0.16 0.24 0.03 -0.04 2.70 3.08 3hpdA1 SER 69 H 0.17 0.24 0.16 -0.55 8.46 8.48 3hpdA1 SER 69 HA 0.27 0.11 0.41 -0.75 4.49 4.53 3hpdA1 SER 69 HB2 0.10 0.09 0.07 -0.04 3.95 4.16 3hpdA1 SER 69 HB3 0.08 0.06 0.14 -0.04 3.93 4.16 3hpdA1 GLY 70 H 0.20 0.08 -0.14 -0.55 8.43 8.02 3hpdA1 GLY 70 HA2 0.07 0.15 0.45 -0.51 4.01 4.17 3hpdA1 GLY 70 HA3 0.12 0.08 0.29 -0.51 4.01 3.99 3hpdA1 TRP 71 H 0.49 0.04 -0.12 -0.55 7.97 7.84 3hpdA1 TRP 71 HA 0.04 0.12 0.47 -0.75 4.62 4.50 3hpdA1 TRP 71 HB2 -0.01 -0.21 0.15 -0.04 3.23 3.13 3hpdA1 TRP 71 HB3 -0.07 0.08 0.00 -0.04 3.23 3.20 3hpdA1 TRP 71 HD1 0.06 -0.12 0.02 -0.04 7.22 7.14 3hpdA1 TRP 71 HE1 0.12 0.03 -0.02 -0.04 10.20 10.29 3hpdA1 TRP 71 HE3 -0.13 -0.00 -0.06 -0.04 7.59 7.35 3hpdA1 TRP 71 HZ2 -0.23 0.01 -0.04 -0.04 7.44 7.14 3hpdA1 TRP 71 HZ3 -0.15 -0.06 -0.03 -0.04 7.13 6.85 3hpdA1 TRP 71 HH2 -0.30 0.00 -0.08 -0.04 7.19 6.77 3hpdA1 ARG 72 H 0.22 0.47 -0.20 -0.55 8.46 8.39 3hpdA1 ARG 72 HA 0.05 0.03 0.38 -0.75 4.34 4.05 3hpdA1 ARG 72 HB2 0.10 -0.01 0.05 -0.04 1.90 2.00 3hpdA1 ARG 72 HB3 0.13 0.12 0.12 -0.04 1.80 2.13 3hpdA1 ARG 72 HG2 0.02 0.02 -0.14 -0.04 1.67 1.53 3hpdA1 ARG 72 HG3 -0.07 -0.03 0.01 -0.04 1.67 1.54 3hpdA1 ARG 72 HD2 0.04 0.02 -0.05 -0.04 3.22 3.19 3hpdA1 ARG 72 HD3 0.19 -0.06 -0.05 -0.04 3.22 3.26 3hpdA1 ARG 73 H 0.08 0.40 -0.18 -0.55 8.46 8.20 3hpdA1 ARG 73 HA 0.03 0.05 0.41 -0.75 4.34 4.08 3hpdA1 ARG 73 HB2 0.04 0.09 0.20 -0.04 1.90 2.19 3hpdA1 ARG 73 HB3 0.01 0.08 0.17 -0.04 1.80 2.02 3hpdA1 ARG 73 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.58 3hpdA1 ARG 73 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 3hpdA1 ARG 73 HD2 0.00 -0.04 0.03 -0.04 3.22 3.17 3hpdA1 ARG 73 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 3hpdA1 SER 74 H -0.01 0.31 -0.18 -0.55 8.46 8.04 3hpdA1 SER 74 HA -0.03 0.02 0.46 -0.75 4.49 4.19 3hpdA1 SER 74 HB2 -0.09 0.02 0.21 -0.04 3.95 4.05 3hpdA1 SER 74 HB3 -0.07 0.03 0.09 -0.04 3.93 3.94 3hpdA1 MET 75 H 0.04 0.58 -0.08 -0.55 8.47 8.46 3hpdA1 MET 75 HA -0.00 0.05 0.45 -0.75 4.52 4.27 3hpdA1 MET 75 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 3hpdA1 MET 75 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 3hpdA1 MET 75 HG2 0.06 0.01 0.02 -0.04 2.63 2.68 3hpdA1 MET 75 HG3 0.13 0.12 0.06 -0.04 2.56 2.83 3hpdA1 MET 75 HE3 0.13 -0.00 -0.15 -0.04 2.10 2.03 3hpdA1 VAL 76 H 0.00 0.59 -0.07 -0.55 8.24 8.22 3hpdA1 VAL 76 HA -0.01 0.08 0.46 -0.75 4.13 3.90 3hpdA1 VAL 76 HB 0.01 0.05 0.14 -0.04 2.12 2.27 3hpdA1 VAL 76 HG13 0.00 0.01 -0.11 -0.04 0.97 0.82 3hpdA1 VAL 76 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 3hpdA1 LYS 77 H -0.00 0.49 -0.12 -0.55 8.42 8.24 3hpdA1 LYS 77 HA -0.00 0.05 0.43 -0.75 4.32 4.04 3hpdA1 LYS 77 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 3hpdA1 LYS 77 HB3 -0.01 0.06 0.17 -0.04 1.79 1.96 3hpdA1 LYS 77 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 3hpdA1 LYS 77 HG3 -0.00 -0.02 -0.13 -0.04 1.46 1.27 3hpdA1 LYS 77 HD2 -0.00 0.01 0.09 -0.04 1.69 1.75 3hpdA1 LYS 77 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 3hpdA1 LYS 77 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 3hpdA1 LYS 77 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3hpdA1 ALA 78 H -0.01 0.58 -0.16 -0.55 8.40 8.27 3hpdA1 ALA 78 HA 0.01 -0.02 0.38 -0.75 4.34 3.95 3hpdA1 ALA 78 HB3 -0.03 0.03 0.08 -0.04 1.41 1.44 3hpdA1 THR 79 H -0.02 0.42 -0.29 -0.55 8.28 7.85 3hpdA1 THR 79 HA -0.02 0.03 0.39 -0.75 4.39 4.04 3hpdA1 THR 79 HB -0.01 0.10 0.16 -0.04 4.32 4.53 3hpdA1 THR 79 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 3hpdA1 GLU 80 H -0.00 0.37 -0.20 -0.55 8.60 8.21 3hpdA1 GLU 80 HA -0.00 0.11 0.47 -0.75 4.29 4.11 3hpdA1 GLU 80 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 3hpdA1 GLU 80 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 3hpdA1 GLU 80 HG2 -0.00 0.01 0.03 -0.04 2.34 2.35 3hpdA1 GLU 80 HG3 -0.00 0.33 0.14 -0.04 2.34 2.77 3hpdA1 ILE 81 H 0.00 0.52 -0.11 -0.55 8.25 8.11 3hpdA1 ILE 81 HA 0.00 0.01 0.42 -0.75 4.18 3.85 3hpdA1 ILE 81 HB 0.01 0.07 0.12 -0.04 1.89 2.05 3hpdA1 ILE 81 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 3hpdA1 ILE 81 HG13 0.00 0.20 0.06 -0.04 1.21 1.43 3hpdA1 ILE 81 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 3hpdA1 ILE 81 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.63 3hpdA1 ALA 82 H 0.01 0.71 -0.04 -0.55 8.40 8.53 3hpdA1 ALA 82 HA 0.02 0.01 0.37 -0.75 4.34 3.98 3hpdA1 ALA 82 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 3hpdA1 ASN 83 H 0.00 0.51 -0.22 -0.55 8.53 8.27 3hpdA1 ASN 83 HA 0.00 0.04 0.44 -0.75 4.76 4.49 3hpdA1 ASN 83 HB2 0.00 0.06 0.17 -0.04 2.88 3.07 3hpdA1 ASN 83 HB3 0.00 -0.05 0.01 -0.04 2.79 2.71 3hpdA1 ASN 83 HD21 -0.00 0.44 -0.06 -0.04 7.03 7.37 3hpdA1 ASN 83 HD22 -0.00 -0.14 -0.10 -0.04 7.74 7.46 3hpdA1 GLU 84 H 0.00 0.42 -0.20 -0.55 8.60 8.28 3hpdA1 GLU 84 HA 0.00 0.00 0.44 -0.75 4.29 3.98 3hpdA1 GLU 84 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 3hpdA1 GLU 84 HB3 0.00 -0.10 0.06 -0.04 1.99 1.91 3hpdA1 GLU 84 HG2 0.00 -0.08 0.06 -0.04 2.34 2.29 3hpdA1 GLU 84 HG3 0.00 0.65 0.20 -0.04 2.34 3.16 3hpdA1 LEU 85 H 0.01 0.40 -0.22 -0.55 8.37 8.02 3hpdA1 LEU 85 HA 0.00 0.04 0.57 -0.75 4.35 4.21 3hpdA1 LEU 85 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 3hpdA1 LEU 85 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 3hpdA1 LEU 85 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 3hpdA1 LEU 85 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 3hpdA1 LEU 85 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 3hpdA1 GLY 86 H 0.01 0.30 -0.28 -0.55 8.43 7.91 3hpdA1 GLY 86 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 3hpdA1 GLY 86 HA3 0.01 0.04 0.56 -0.51 4.01 4.10 3hpdA1 LYS 87 H 0.01 0.39 0.01 -0.55 8.42 8.27 3hpdA1 LYS 87 HA 0.01 0.23 0.63 -0.75 4.32 4.44 3hpdA1 LYS 87 HB2 0.02 -0.18 0.04 -0.04 1.87 1.70 3hpdA1 LYS 87 HB3 0.02 -0.02 -0.20 -0.04 1.79 1.54 3hpdA1 LYS 87 HG2 0.01 -0.12 -0.15 -0.04 1.46 1.16 3hpdA1 LYS 87 HG3 0.03 0.14 -0.09 -0.04 1.46 1.49 3hpdA1 LYS 87 HD2 0.02 0.05 -0.09 -0.04 1.69 1.63 3hpdA1 LYS 87 HD3 0.01 0.02 -0.16 -0.04 1.68 1.51 3hpdA1 LYS 87 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 3hpdA1 LYS 87 HE3 0.01 -0.12 -0.05 -0.04 2.99 2.78 3hpdA1 PRO 88 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 3hpdA1 PRO 88 HB2 0.01 -0.11 -0.05 -0.04 2.28 2.10 3hpdA1 PRO 88 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 3hpdA1 PRO 88 HG2 0.02 -0.13 0.17 -0.04 2.03 2.05 3hpdA1 PRO 88 HG3 0.02 0.21 -0.00 -0.04 2.03 2.21 3hpdA1 PRO 88 HD2 0.01 0.29 0.29 -0.04 3.68 4.24 3hpdA1 PRO 88 HD3 0.01 0.19 0.25 -0.04 3.65 4.07 3hpdA1 ILE 89 H -0.00 0.08 0.26 -0.55 8.25 8.04 3hpdA1 ILE 89 HA -0.01 0.36 1.14 -0.75 4.18 4.92 3hpdA1 ILE 89 HB -0.02 -0.13 0.25 -0.04 1.89 1.95 3hpdA1 ILE 89 HG12 -0.02 -0.04 -0.08 -0.04 1.49 1.32 3hpdA1 ILE 89 HG13 -0.01 0.20 -0.20 -0.04 1.21 1.17 3hpdA1 ILE 89 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.68 3hpdA1 ILE 89 HD13 -0.01 0.01 0.06 -0.04 0.88 0.89 3hpdA1 VAL 90 H -0.02 0.76 0.45 -0.55 8.24 8.87 3hpdA1 VAL 90 HA -0.02 0.20 1.05 -0.75 4.13 4.60 3hpdA1 VAL 90 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 3hpdA1 VAL 90 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 3hpdA1 VAL 90 HG23 0.01 0.02 -0.28 -0.04 0.95 0.66 3hpdA1 LEU 91 H -0.04 0.74 0.38 -0.55 8.37 8.90 3hpdA1 LEU 91 HA -0.06 0.25 1.18 -0.75 4.35 4.98 3hpdA1 LEU 91 HB2 -0.07 0.06 -0.04 -0.04 1.64 1.55 3hpdA1 LEU 91 HB3 -0.08 0.06 0.18 -0.04 1.64 1.76 3hpdA1 LEU 91 HG -0.10 -0.12 -0.40 -0.04 1.64 0.98 3hpdA1 LEU 91 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.73 3hpdA1 LEU 91 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.65 3hpdA1 ASP 92 H -0.06 0.71 0.35 -0.55 8.40 8.84 3hpdA1 ASP 92 HA -0.06 0.41 1.00 -0.75 4.63 5.24 3hpdA1 ASP 92 HB2 -0.05 0.07 0.03 -0.04 2.71 2.72 3hpdA1 ASP 92 HB3 -0.06 -0.17 0.31 -0.04 2.70 2.75 3hpdA1 PRO 93 HA -0.09 0.10 0.43 -0.51 4.44 4.37 3hpdA1 PRO 93 HB2 -0.08 -0.04 0.13 -0.04 2.28 2.24 3hpdA1 PRO 93 HB3 -0.11 0.13 0.02 -0.04 2.02 2.01 3hpdA1 PRO 93 HG2 -0.06 -0.14 -0.06 -0.04 2.03 1.73 3hpdA1 PRO 93 HG3 -0.09 0.11 -0.11 -0.04 2.03 1.90 3hpdA1 PRO 93 HD2 -0.06 0.39 0.14 -0.04 3.68 4.11 3hpdA1 PRO 93 HD3 -0.08 0.28 -0.06 -0.04 3.65 3.75 3hpdA1 VAL 94 H -0.07 0.41 -0.15 -0.55 8.24 7.89 3hpdA1 VAL 94 HA -0.04 -0.04 0.32 -0.75 4.13 3.62 3hpdA1 VAL 94 HB -0.07 -0.06 0.02 -0.04 2.12 1.97 3hpdA1 VAL 94 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 3hpdA1 VAL 94 HG23 -0.06 0.04 0.03 -0.04 0.95 0.92 3hpdA1 GLY 95 H -0.02 0.08 0.22 -0.55 8.43 8.16 3hpdA1 GLY 95 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 3hpdA1 GLY 95 HA3 -0.02 0.14 0.54 -0.51 4.01 4.16 3hpdA1 ALA 96 H -0.04 0.58 -0.14 -0.55 8.40 8.25 3hpdA1 ALA 96 HA -0.03 -0.07 0.23 -0.75 4.34 3.72 3hpdA1 ALA 96 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 3hpdA1 GLY 97 H -0.00 0.13 0.12 -0.55 8.43 8.13 3hpdA1 GLY 97 HA2 0.01 0.04 0.30 -0.51 4.01 3.86 3hpdA1 GLY 97 HA3 0.01 0.19 0.62 -0.51 4.01 4.32 3hpdA1 ALA 98 H 0.01 0.56 -0.44 -0.55 8.40 7.98 3hpdA1 ALA 98 HA 0.02 0.12 0.59 -0.75 4.34 4.32 3hpdA1 ALA 98 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3hpdA1 THR 99 H 0.02 0.20 0.12 -0.55 8.28 8.07 3hpdA1 THR 99 HA 0.04 0.28 0.75 -0.75 4.39 4.71 3hpdA1 THR 99 HB 0.09 -0.03 0.12 -0.04 4.32 4.46 3hpdA1 THR 99 HG23 0.05 0.05 -0.17 -0.04 1.22 1.11 3hpdA1 LYS 100 H 0.06 0.27 0.12 -0.55 8.42 8.32 3hpdA1 LYS 100 HA 0.04 0.12 0.42 -0.75 4.32 4.15 3hpdA1 LYS 100 HB2 0.07 -0.01 0.09 -0.04 1.87 1.98 3hpdA1 LYS 100 HB3 0.06 0.08 0.03 -0.04 1.79 1.91 3hpdA1 LYS 100 HG2 0.03 0.07 0.02 -0.04 1.46 1.54 3hpdA1 LYS 100 HG3 0.04 -0.02 0.07 -0.04 1.46 1.50 3hpdA1 LYS 100 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 3hpdA1 LYS 100 HD3 0.03 0.04 0.00 -0.04 1.68 1.72 3hpdA1 LYS 100 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 3hpdA1 LYS 100 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 3hpdA1 PHE 101 H 0.20 0.10 -0.15 -0.55 8.34 7.95 3hpdA1 PHE 101 HA 0.01 0.12 0.36 -0.75 4.62 4.35 3hpdA1 PHE 101 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 3hpdA1 PHE 101 HB3 0.00 -0.02 0.01 -0.04 3.06 3.01 3hpdA1 PHE 101 HD2 0.01 0.03 -0.05 -0.04 7.28 7.22 3hpdA1 PHE 101 HE2 0.02 0.06 -0.21 -0.04 7.38 7.21 3hpdA1 PHE 101 HZ 0.04 -0.09 -0.37 -0.04 7.32 6.86 3hpdA1 ARG 102 H 0.06 0.11 -0.32 -0.55 8.46 7.76 3hpdA1 ARG 102 HA -0.25 0.08 0.39 -0.75 4.34 3.81 3hpdA1 ARG 102 HB2 -0.02 0.03 -0.06 -0.04 1.90 1.81 3hpdA1 ARG 102 HB3 -0.07 0.04 -0.25 -0.04 1.80 1.48 3hpdA1 ARG 102 HG2 -0.09 0.05 -0.07 -0.04 1.67 1.52 3hpdA1 ARG 102 HG3 0.04 -0.13 -0.05 -0.04 1.67 1.49 3hpdA1 ARG 102 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 3hpdA1 ARG 102 HD3 -0.03 0.26 0.04 -0.04 3.22 3.45 3hpdA1 THR 103 H -0.01 0.36 -0.14 -0.55 8.28 7.94 3hpdA1 THR 103 HA -0.04 0.03 0.44 -0.75 4.39 4.06 3hpdA1 THR 103 HB 0.01 0.10 0.15 -0.04 4.32 4.54 3hpdA1 THR 103 HG23 0.00 0.03 -0.11 -0.04 1.22 1.11 3hpdA1 ARG 104 H -0.00 0.76 -0.06 -0.55 8.46 8.60 3hpdA1 ARG 104 HA 0.00 0.08 0.37 -0.75 4.34 4.04 3hpdA1 ARG 104 HB2 0.05 0.00 0.07 -0.04 1.90 1.98 3hpdA1 ARG 104 HB3 0.05 0.01 0.15 -0.04 1.80 1.97 3hpdA1 ARG 104 HG2 0.03 -0.01 -0.28 -0.04 1.67 1.36 3hpdA1 ARG 104 HG3 0.03 0.03 -0.03 -0.04 1.67 1.65 3hpdA1 ARG 104 HD2 0.07 0.02 -0.06 -0.04 3.22 3.21 3hpdA1 ARG 104 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 3hpdA1 VAL 105 H -0.16 0.52 -0.12 -0.55 8.24 7.94 3hpdA1 VAL 105 HA -0.09 0.06 0.40 -0.75 4.13 3.74 3hpdA1 VAL 105 HB -0.29 0.03 0.08 -0.04 2.12 1.90 3hpdA1 VAL 105 HG13 -0.14 -0.01 -0.11 -0.04 0.97 0.67 3hpdA1 VAL 105 HG23 -0.47 0.04 0.03 -0.04 0.95 0.51 3hpdA1 SER 106 H -0.12 0.46 -0.29 -0.55 8.46 7.97 3hpdA1 SER 106 HA -0.12 -0.01 0.38 -0.75 4.49 3.98 3hpdA1 SER 106 HB2 -0.10 0.13 0.17 -0.04 3.95 4.10 3hpdA1 SER 106 HB3 -0.15 -0.03 -0.01 -0.04 3.93 3.71 3hpdA1 LEU 107 H -0.07 0.55 -0.13 -0.55 8.37 8.18 3hpdA1 LEU 107 HA -0.10 0.05 0.40 -0.75 4.35 3.95 3hpdA1 LEU 107 HB2 -0.00 0.08 0.11 -0.04 1.64 1.78 3hpdA1 LEU 107 HB3 0.04 0.03 0.00 -0.04 1.64 1.67 3hpdA1 LEU 107 HG -0.02 0.10 0.08 -0.04 1.64 1.76 3hpdA1 LEU 107 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.81 3hpdA1 LEU 107 HD23 0.08 0.01 -0.00 -0.04 0.89 0.93 3hpdA1 GLU 108 H -0.04 0.38 -0.30 -0.55 8.60 8.09 3hpdA1 GLU 108 HA -0.00 0.06 0.40 -0.75 4.29 3.99 3hpdA1 GLU 108 HB2 -0.01 0.07 0.11 -0.04 2.09 2.22 3hpdA1 GLU 108 HB3 -0.03 0.08 0.13 -0.04 1.99 2.12 3hpdA1 GLU 108 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 3hpdA1 GLU 108 HG3 0.00 0.01 0.03 -0.04 2.34 2.33 3hpdA1 ILE 109 H -0.06 0.43 -0.17 -0.55 8.25 7.90 3hpdA1 ILE 109 HA -0.03 0.06 0.45 -0.75 4.18 3.90 3hpdA1 ILE 109 HB -0.08 0.07 0.12 -0.04 1.89 1.95 3hpdA1 ILE 109 HG12 -0.04 0.02 -0.10 -0.04 1.49 1.33 3hpdA1 ILE 109 HG13 -0.05 0.08 0.02 -0.04 1.21 1.21 3hpdA1 ILE 109 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3hpdA1 ILE 109 HD13 -0.06 -0.05 -0.13 -0.04 0.88 0.60 3hpdA1 LEU 110 H -0.10 0.51 -0.12 -0.55 8.37 8.11 3hpdA1 LEU 110 HA -0.08 -0.01 0.34 -0.75 4.35 3.85 3hpdA1 LEU 110 HB2 -0.20 0.03 0.12 -0.04 1.64 1.55 3hpdA1 LEU 110 HB3 -0.22 0.05 -0.03 -0.04 1.64 1.40 3hpdA1 LEU 110 HG -0.27 -0.00 -0.00 -0.04 1.64 1.33 3hpdA1 LEU 110 HD13 -0.95 -0.04 -0.16 -0.04 0.93 -0.26 3hpdA1 LEU 110 HD23 -0.33 -0.01 -0.05 -0.04 0.89 0.46 3hpdA1 SER 111 H -0.00 0.38 -0.39 -0.55 8.46 7.90 3hpdA1 SER 111 HA 0.06 0.05 0.38 -0.75 4.49 4.24 3hpdA1 SER 111 HB2 0.04 0.04 0.11 -0.04 3.95 4.10 3hpdA1 SER 111 HB3 0.01 0.08 0.10 -0.04 3.93 4.09 3hpdA1 ARG 112 H -0.00 0.23 -0.31 -0.55 8.46 7.83 3hpdA1 ARG 112 HA 0.01 0.01 0.53 -0.75 4.34 4.13 3hpdA1 ARG 112 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 3hpdA1 ARG 112 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.74 3hpdA1 ARG 112 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 3hpdA1 ARG 112 HG3 0.00 0.07 0.05 -0.04 1.67 1.75 3hpdA1 ARG 112 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 3hpdA1 ARG 112 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 3hpdA1 GLY 113 H -0.00 0.17 -0.34 -0.55 8.43 7.71 3hpdA1 GLY 113 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 3hpdA1 GLY 113 HA3 0.01 0.18 0.86 -0.51 4.01 4.55 3hpdA1 VAL 114 H 0.00 0.30 0.19 -0.55 8.24 8.18 3hpdA1 VAL 114 HA -0.01 0.17 0.85 -0.75 4.13 4.39 3hpdA1 VAL 114 HB -0.03 -0.03 0.03 -0.04 2.12 2.04 3hpdA1 VAL 114 HG13 -0.05 -0.00 -0.29 -0.04 0.97 0.58 3hpdA1 VAL 114 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.59 3hpdA1 ASP 115 H -0.01 0.45 0.40 -0.55 8.40 8.69 3hpdA1 ASP 115 HA 0.01 0.22 0.95 -0.75 4.63 5.05 3hpdA1 ASP 115 HB2 0.00 0.05 0.21 -0.04 2.71 2.93 3hpdA1 ASP 115 HB3 0.01 -0.05 0.16 -0.04 2.70 2.78 3hpdA1 VAL 116 H -0.01 0.37 0.33 -0.55 8.24 8.38 3hpdA1 VAL 116 HA 0.00 0.30 0.87 -0.75 4.13 4.54 3hpdA1 VAL 116 HB -0.00 -0.06 0.08 -0.04 2.12 2.10 3hpdA1 VAL 116 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.65 3hpdA1 VAL 116 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 3hpdA1 LEU 117 H -0.01 0.76 0.35 -0.55 8.37 8.93 3hpdA1 LEU 117 HA -0.06 0.16 0.96 -0.75 4.35 4.66 3hpdA1 LEU 117 HB2 -0.09 0.07 -0.04 -0.04 1.64 1.54 3hpdA1 LEU 117 HB3 -0.02 0.02 0.11 -0.04 1.64 1.72 3hpdA1 LEU 117 HG -0.07 -0.09 -0.25 -0.04 1.64 1.19 3hpdA1 LEU 117 HD13 -0.15 0.02 -0.02 -0.04 0.93 0.74 3hpdA1 LEU 117 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.53 3hpdA1 LYS 118 H -0.05 0.64 0.31 -0.55 8.42 8.77 3hpdA1 LYS 118 HA -0.01 0.26 1.25 -0.75 4.32 5.07 3hpdA1 LYS 118 HB2 -0.02 0.03 -0.15 -0.04 1.87 1.70 3hpdA1 LYS 118 HB3 -0.03 -0.04 0.06 -0.04 1.79 1.74 3hpdA1 LYS 118 HG2 -0.02 0.04 -0.30 -0.04 1.46 1.14 3hpdA1 LYS 118 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.35 3hpdA1 LYS 118 HD2 -0.04 -0.05 -0.15 -0.04 1.69 1.41 3hpdA1 LYS 118 HD3 -0.04 0.04 -0.23 -0.04 1.68 1.40 3hpdA1 LYS 118 HE2 -0.07 0.49 -0.00 -0.04 2.99 3.37 3hpdA1 LYS 118 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.79 3hpdA1 GLY 119 H -0.01 0.74 0.39 -0.55 8.43 9.00 3hpdA1 GLY 119 HA2 -0.02 0.02 0.61 -0.51 4.01 4.12 3hpdA1 GLY 119 HA3 -0.03 0.01 0.31 -0.51 4.01 3.79 3hpdA1 ASN 120 H 0.01 0.04 0.16 -0.55 8.53 8.19 3hpdA1 ASN 120 HA 0.06 0.29 0.77 -0.75 4.76 5.14 3hpdA1 ASN 120 HB2 0.08 0.03 0.22 -0.04 2.88 3.17 3hpdA1 ASN 120 HB3 0.04 0.04 0.10 -0.04 2.79 2.93 3hpdA1 ASN 120 HD21 0.02 0.03 0.04 -0.04 7.03 7.09 3hpdA1 ASN 120 HD22 0.03 0.06 0.05 -0.04 7.74 7.83 3hpdA1 PHE 121 H 0.22 0.27 0.20 -0.55 8.34 8.48 3hpdA1 PHE 121 HA 0.03 0.12 0.37 -0.75 4.62 4.39 3hpdA1 PHE 121 HB2 0.03 0.09 0.16 -0.04 3.15 3.39 3hpdA1 PHE 121 HB3 0.02 -0.05 0.13 -0.04 3.06 3.12 3hpdA1 PHE 121 HD2 0.02 -0.00 -0.12 -0.04 7.28 7.14 3hpdA1 PHE 121 HE2 0.00 0.04 -0.19 -0.04 7.38 7.19 3hpdA1 PHE 121 HZ 0.00 0.04 0.04 -0.04 7.32 7.36 3hpdA1 GLY 122 H 0.18 0.08 -0.08 -0.55 8.43 8.07 3hpdA1 GLY 122 HA2 0.11 0.13 0.35 -0.51 4.01 4.09 3hpdA1 GLY 122 HA3 0.09 0.06 0.27 -0.51 4.01 3.92 3hpdA1 GLU 123 H 0.01 -0.02 -0.27 -0.55 8.60 7.78 3hpdA1 GLU 123 HA -0.02 0.29 0.38 -0.75 4.29 4.19 3hpdA1 GLU 123 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.10 3hpdA1 GLU 123 HB3 -0.04 0.09 0.03 -0.04 1.99 2.04 3hpdA1 GLU 123 HG2 -0.01 0.11 0.09 -0.04 2.34 2.48 3hpdA1 GLU 123 HG3 0.01 -0.08 0.06 -0.04 2.34 2.28 3hpdA1 ILE 124 H -0.06 0.51 -0.12 -0.55 8.25 8.03 3hpdA1 ILE 124 HA -0.04 0.07 0.39 -0.75 4.18 3.84 3hpdA1 ILE 124 HB -0.13 0.04 -0.02 -0.04 1.89 1.74 3hpdA1 ILE 124 HG12 -0.03 0.06 -0.13 -0.04 1.49 1.35 3hpdA1 ILE 124 HG13 -0.02 0.09 -0.10 -0.04 1.21 1.14 3hpdA1 ILE 124 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.74 3hpdA1 ILE 124 HD13 -0.04 -0.02 -0.20 -0.04 0.88 0.58 3hpdA1 SER 125 H -0.23 0.57 -0.16 -0.55 8.46 8.08 3hpdA1 SER 125 HA -0.18 0.06 0.42 -0.75 4.49 4.04 3hpdA1 SER 125 HB2 -0.17 -0.02 0.02 -0.04 3.95 3.74 3hpdA1 SER 125 HB3 -0.70 -0.00 0.10 -0.04 3.93 3.29 3hpdA1 ALA 126 H -0.05 0.43 -0.33 -0.55 8.40 7.90 3hpdA1 ALA 126 HA -0.00 0.05 0.43 -0.75 4.34 4.06 3hpdA1 ALA 126 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 3hpdA1 LEU 127 H -0.01 0.39 -0.26 -0.55 8.37 7.94 3hpdA1 LEU 127 HA 0.04 0.01 0.45 -0.75 4.35 4.10 3hpdA1 LEU 127 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 3hpdA1 LEU 127 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.56 3hpdA1 LEU 127 HG -0.05 0.17 0.04 -0.04 1.64 1.75 3hpdA1 LEU 127 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.59 3hpdA1 LEU 127 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.72 3hpdA1 LEU 128 H 0.07 0.50 -0.13 -0.55 8.37 8.27 3hpdA1 LEU 128 HA 0.06 0.10 0.43 -0.75 4.35 4.17 3hpdA1 LEU 128 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 3hpdA1 LEU 128 HB3 -0.02 0.03 0.09 -0.04 1.64 1.69 3hpdA1 LEU 128 HG -0.06 0.01 -0.19 -0.04 1.64 1.37 3hpdA1 LEU 128 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 3hpdA1 LEU 128 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.69 3hpdA1 GLY 129 H 0.01 0.41 -0.29 -0.55 8.43 8.01 3hpdA1 GLY 129 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 3hpdA1 GLY 129 HA3 0.00 0.02 0.28 -0.51 4.01 3.81 3hpdA1 GLU 130 H 0.03 0.54 -0.08 -0.55 8.60 8.55 3hpdA1 GLU 130 HA 0.02 0.01 0.36 -0.75 4.29 3.92 3hpdA1 GLU 130 HB2 0.02 0.02 0.13 -0.04 2.09 2.23 3hpdA1 GLU 130 HB3 0.04 0.04 0.08 -0.04 1.99 2.11 3hpdA1 GLU 130 HG2 0.02 -0.12 -0.07 -0.04 2.34 2.14 3hpdA1 GLU 130 HG3 0.03 0.06 -0.14 -0.04 2.34 2.24 3hpdA1 GLU 131 H 0.08 0.43 -0.30 -0.55 8.60 8.26 3hpdA1 GLU 131 HA 0.06 -0.03 0.32 -0.75 4.29 3.88 3hpdA1 GLU 131 HB2 0.25 0.05 0.11 -0.04 2.09 2.45 3hpdA1 GLU 131 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 3hpdA1 GLU 131 HG2 -0.28 -0.01 -0.09 -0.04 2.34 1.93 3hpdA1 GLU 131 HG3 -0.09 0.00 -0.23 -0.04 2.34 1.98 3hpdA1 GLY 132 H -0.01 0.37 -0.45 -0.55 8.43 7.79 3hpdA1 GLY 132 HA2 -0.03 0.11 0.44 -0.51 4.01 4.02 3hpdA1 GLY 132 HA3 -0.03 -0.01 0.15 -0.51 4.01 3.60 3hpdA1 GLY 143 HA2 -0.17 -0.00 0.20 -0.51 4.01 3.53 3hpdA1 GLY 143 HA3 -0.09 0.03 0.15 -0.51 4.01 3.59 3hpdA1 GLU 144 H 0.04 0.23 0.09 -0.55 8.60 8.41 3hpdA1 GLU 144 HA 0.18 0.08 0.33 -0.75 4.29 4.12 3hpdA1 GLU 144 HB2 0.08 0.03 0.16 -0.04 2.09 2.32 3hpdA1 GLU 144 HB3 0.12 0.04 -0.03 -0.04 1.99 2.07 3hpdA1 GLU 144 HG2 0.24 0.05 -0.02 -0.04 2.34 2.57 3hpdA1 GLU 144 HG3 0.44 0.02 -0.02 -0.04 2.34 2.74 3hpdA1 GLU 145 H -0.01 0.18 -0.00 -0.55 8.60 8.22 3hpdA1 GLU 145 HA -0.10 0.10 0.43 -0.75 4.29 3.96 3hpdA1 GLU 145 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.14 3hpdA1 GLU 145 HB3 -0.03 0.06 -0.08 -0.04 1.99 1.90 3hpdA1 GLU 145 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 3hpdA1 GLU 145 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 3hpdA1 GLU 146 H -0.02 0.10 -0.32 -0.55 8.60 7.81 3hpdA1 GLU 146 HA 0.03 0.08 0.41 -0.75 4.29 4.06 3hpdA1 GLU 146 HB2 0.01 -0.00 0.05 -0.04 2.09 2.11 3hpdA1 GLU 146 HB3 -0.01 0.08 0.04 -0.04 1.99 2.06 3hpdA1 GLU 146 HG2 0.41 -0.01 -0.12 -0.04 2.34 2.57 3hpdA1 GLU 146 HG3 0.15 0.00 0.06 -0.04 2.34 2.51 3hpdA1 ALA 147 H 0.02 0.79 -0.05 -0.55 8.40 8.61 3hpdA1 ALA 147 HA 0.38 -0.02 0.45 -0.75 4.34 4.40 3hpdA1 ALA 147 HB3 0.19 0.00 0.04 -0.04 1.41 1.60 3hpdA1 LYS 148 H -0.35 0.58 -0.18 -0.55 8.42 7.92 3hpdA1 LYS 148 HA -0.47 0.00 0.37 -0.75 4.32 3.47 3hpdA1 LYS 148 HB2 -0.95 0.02 0.06 -0.04 1.87 0.97 3hpdA1 LYS 148 HB3 -0.29 0.11 0.14 -0.04 1.79 1.70 3hpdA1 LYS 148 HG2 -0.14 0.02 -0.28 -0.04 1.46 1.02 3hpdA1 LYS 148 HG3 -0.20 -0.05 -0.05 -0.04 1.46 1.12 3hpdA1 LYS 148 HD2 -0.05 -0.02 -0.12 -0.04 1.69 1.46 3hpdA1 LYS 148 HD3 -0.12 -0.02 -0.08 -0.04 1.68 1.42 3hpdA1 LYS 148 HE2 -0.09 -0.04 -0.05 -0.04 2.99 2.78 3hpdA1 LYS 148 HE3 -0.10 0.06 -0.06 -0.04 2.99 2.85 3hpdA1 LYS 149 H -0.09 0.52 -0.17 -0.55 8.42 8.12 3hpdA1 LYS 149 HA -0.05 0.03 0.38 -0.75 4.32 3.93 3hpdA1 LYS 149 HB2 -0.03 0.01 0.08 -0.04 1.87 1.88 3hpdA1 LYS 149 HB3 -0.01 0.07 0.11 -0.04 1.79 1.93 3hpdA1 LYS 149 HG2 -0.02 0.01 -0.28 -0.04 1.46 1.13 3hpdA1 LYS 149 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.36 3hpdA1 LYS 149 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 3hpdA1 LYS 149 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 3hpdA1 LYS 149 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3hpdA1 LYS 149 HE3 -0.00 0.00 -0.10 -0.04 2.99 2.85 3hpdA1 LEU 150 H 0.00 0.49 -0.29 -0.55 8.37 8.03 3hpdA1 LEU 150 HA -0.05 0.03 0.32 -0.75 4.35 3.89 3hpdA1 LEU 150 HB2 -0.08 0.04 0.09 -0.04 1.64 1.65 3hpdA1 LEU 150 HB3 -0.03 0.10 0.15 -0.04 1.64 1.82 3hpdA1 LEU 150 HG -0.13 -0.00 -0.35 -0.04 1.64 1.11 3hpdA1 LEU 150 HD13 -0.15 0.00 -0.07 -0.04 0.93 0.66 3hpdA1 LEU 150 HD23 -0.76 -0.04 -0.03 -0.04 0.89 0.03 3hpdA1 THR 151 H -0.01 0.58 -0.18 -0.55 8.28 8.12 3hpdA1 THR 151 HA 0.02 -0.02 0.25 -0.75 4.39 3.89 3hpdA1 THR 151 HB 0.03 0.10 0.04 -0.04 4.32 4.45 3hpdA1 THR 151 HG23 0.08 -0.06 -0.29 -0.04 1.22 0.91 3hpdA1 MET 152 H -0.02 0.49 -0.25 -0.55 8.47 8.15 3hpdA1 MET 152 HA 0.00 -0.05 0.36 -0.75 4.52 4.08 3hpdA1 MET 152 HB2 -0.02 -0.02 0.02 -0.04 2.15 2.09 3hpdA1 MET 152 HB3 -0.03 0.09 0.11 -0.04 2.03 2.16 3hpdA1 MET 152 HG2 -0.02 -0.03 -0.24 -0.04 2.63 2.30 3hpdA1 MET 152 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.45 3hpdA1 MET 152 HE3 -0.03 -0.01 -0.12 -0.04 2.10 1.91 3hpdA1 ASN 153 H -0.03 0.63 -0.05 -0.55 8.53 8.54 3hpdA1 ASN 153 HA -0.05 0.04 0.43 -0.75 4.76 4.42 3hpdA1 ASN 153 HB2 -0.04 0.06 0.11 -0.04 2.88 2.96 3hpdA1 ASN 153 HB3 -0.06 -0.01 -0.02 -0.04 2.79 2.66 3hpdA1 ASN 153 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 3hpdA1 ASN 153 HD22 -0.04 -0.00 0.01 -0.04 7.74 7.66 3hpdA1 ALA 154 H -0.01 0.62 -0.22 -0.55 8.40 8.23 3hpdA1 ALA 154 HA -0.07 0.03 0.41 -0.75 4.34 3.95 3hpdA1 ALA 154 HB3 0.11 0.00 0.00 -0.04 1.41 1.49 3hpdA1 ALA 155 H 0.02 0.44 -0.23 -0.55 8.40 8.09 3hpdA1 ALA 155 HA 0.08 0.04 0.30 -0.75 4.34 4.00 3hpdA1 ALA 155 HB3 0.03 0.03 0.00 -0.04 1.41 1.43 3hpdA1 ARG 156 H -0.03 0.43 -0.19 -0.55 8.46 8.12 3hpdA1 ARG 156 HA -0.02 0.08 0.52 -0.75 4.34 4.16 3hpdA1 ARG 156 HB2 -0.06 0.04 0.12 -0.04 1.90 1.97 3hpdA1 ARG 156 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.73 3hpdA1 ARG 156 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.61 3hpdA1 ARG 156 HG3 -0.02 0.23 0.10 -0.04 1.67 1.93 3hpdA1 ARG 156 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3hpdA1 ARG 156 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.15 3hpdA1 GLU 157 H -0.14 0.53 -0.10 -0.55 8.60 8.34 3hpdA1 GLU 157 HA -0.22 0.01 0.39 -0.75 4.29 3.71 3hpdA1 GLU 157 HB2 -0.30 0.02 0.12 -0.04 2.09 1.89 3hpdA1 GLU 157 HB3 -0.64 -0.00 0.17 -0.04 1.99 1.48 3hpdA1 GLU 157 HG2 -0.71 -0.08 -0.05 -0.04 2.34 1.46 3hpdA1 GLU 157 HG3 -1.08 0.04 -0.25 -0.04 2.34 1.00 3hpdA1 PHE 158 H -0.11 0.56 -0.19 -0.55 8.34 8.04 3hpdA1 PHE 158 HA -0.01 0.19 0.69 -0.75 4.62 4.73 3hpdA1 PHE 158 HB2 -0.02 0.03 -0.05 -0.04 3.15 3.08 3hpdA1 PHE 158 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.04 3hpdA1 PHE 158 HD2 -0.02 0.10 -0.09 -0.04 7.28 7.22 3hpdA1 PHE 158 HE2 -0.03 -0.05 -0.12 -0.04 7.38 7.13 3hpdA1 PHE 158 HZ -0.03 0.09 -0.31 -0.04 7.32 7.03 3hpdA1 ASN 159 H 0.01 0.20 -0.58 -0.55 8.53 7.61 3hpdA1 ASN 159 HA 0.02 0.02 0.38 -0.75 4.76 4.43 3hpdA1 ASN 159 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 3hpdA1 ASN 159 HB3 0.04 0.12 -0.02 -0.04 2.79 2.88 3hpdA1 ASN 159 HD21 0.01 -0.08 0.07 -0.04 7.03 6.99 3hpdA1 ASN 159 HD22 0.02 0.05 0.08 -0.04 7.74 7.86 3hpdA1 THR 160 H 0.06 0.45 0.05 -0.55 8.28 8.29 3hpdA1 THR 160 HA 0.03 0.12 0.66 -0.75 4.39 4.44 3hpdA1 THR 160 HB 0.05 0.29 -0.28 -0.04 4.32 4.35 3hpdA1 THR 160 HG23 0.08 -0.06 -0.43 -0.04 1.22 0.77 3hpdA1 THR 161 H 0.02 0.42 0.17 -0.55 8.28 8.34 3hpdA1 THR 161 HA 0.03 0.19 0.95 -0.75 4.39 4.82 3hpdA1 THR 161 HB 0.01 0.20 0.25 -0.04 4.32 4.75 3hpdA1 THR 161 HG23 0.02 -0.02 -0.31 -0.04 1.22 0.87 3hpdA1 VAL 162 H 0.04 0.66 0.44 -0.55 8.24 8.83 3hpdA1 VAL 162 HA 0.02 0.31 1.18 -0.75 4.13 4.88 3hpdA1 VAL 162 HB 0.05 0.07 0.10 -0.04 2.12 2.31 3hpdA1 VAL 162 HG13 0.04 -0.04 -0.18 -0.04 0.97 0.75 3hpdA1 VAL 162 HG23 0.10 0.00 -0.41 -0.04 0.95 0.60 3hpdA1 ALA 163 H 0.02 0.63 0.43 -0.55 8.40 8.94 3hpdA1 ALA 163 HA 0.06 0.38 1.17 -0.75 4.34 5.20 3hpdA1 ALA 163 HB3 0.01 -0.04 0.01 -0.04 1.41 1.36 3hpdA1 VAL 164 H 0.10 0.60 0.28 -0.55 8.24 8.67 3hpdA1 VAL 164 HA 0.05 0.27 0.93 -0.75 4.13 4.63 3hpdA1 VAL 164 HB 0.16 0.00 0.21 -0.04 2.12 2.45 3hpdA1 VAL 164 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 3hpdA1 VAL 164 HG23 0.02 -0.00 -0.14 -0.04 0.95 0.78 3hpdA1 THR 165 H 0.05 0.51 0.17 -0.55 8.28 8.46 3hpdA1 THR 165 HA 0.03 0.12 0.64 -0.75 4.39 4.42 3hpdA1 THR 165 HB 0.03 0.04 -0.02 -0.04 4.32 4.33 3hpdA1 THR 165 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 3hpdA1 GLY 166 H 0.02 0.39 0.02 -0.55 8.43 8.32 3hpdA1 GLY 166 HA2 0.04 -0.02 0.28 -0.51 4.01 3.80 3hpdA1 GLY 166 HA3 0.06 0.07 0.39 -0.51 4.01 4.02 3hpdA1 ALA 167 H 0.01 0.10 0.10 -0.55 8.40 8.07 3hpdA1 ALA 167 HA -0.01 0.03 0.33 -0.75 4.34 3.94 3hpdA1 ALA 167 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3hpdA1 VAL 168 H 0.01 0.02 -0.24 -0.55 8.24 7.48 3hpdA1 VAL 168 HA -0.14 0.40 0.89 -0.75 4.13 4.53 3hpdA1 VAL 168 HB -0.01 -0.13 0.02 -0.04 2.12 1.95 3hpdA1 VAL 168 HG13 -0.64 0.02 -0.20 -0.04 0.97 0.11 3hpdA1 VAL 168 HG23 0.16 -0.01 -0.12 -0.04 0.95 0.94 3hpdA1 ASP 169 H -0.26 0.67 0.30 -0.55 8.40 8.56 3hpdA1 ASP 169 HA -0.07 0.19 0.90 -0.75 4.63 4.90 3hpdA1 ASP 169 HB2 -0.12 -0.06 0.07 -0.04 2.71 2.56 3hpdA1 ASP 169 HB3 -0.04 -0.00 -0.03 -0.04 2.70 2.59 3hpdA1 TYR 170 H 0.08 0.52 0.29 -0.55 8.29 8.64 3hpdA1 TYR 170 HA 0.01 0.36 1.09 -0.75 4.56 5.26 3hpdA1 TYR 170 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 3hpdA1 TYR 170 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 3hpdA1 TYR 170 HD2 0.02 0.04 -0.14 -0.04 7.15 7.03 3hpdA1 TYR 170 HE2 0.01 -0.06 -0.11 -0.04 6.85 6.65 3hpdA1 VAL 171 H 0.17 0.59 0.38 -0.55 8.24 8.83 3hpdA1 VAL 171 HA 0.09 0.37 1.14 -0.75 4.13 4.97 3hpdA1 VAL 171 HB 0.15 -0.08 0.08 -0.04 2.12 2.23 3hpdA1 VAL 171 HG13 0.04 0.00 -0.11 -0.04 0.97 0.86 3hpdA1 VAL 171 HG23 0.02 -0.00 -0.31 -0.04 0.95 0.63 3hpdA1 SER 172 H 0.07 0.71 0.40 -0.55 8.46 9.10 3hpdA1 SER 172 HA 0.09 0.26 0.97 -0.75 4.49 5.04 3hpdA1 SER 172 HB2 0.06 -0.00 -0.18 -0.04 3.95 3.79 3hpdA1 SER 172 HB3 0.04 0.06 -0.17 -0.04 3.93 3.83 3hpdA1 ASP 173 H 0.04 0.31 0.30 -0.55 8.40 8.51 3hpdA1 ASP 173 HA 0.03 0.32 0.93 -0.75 4.63 5.15 3hpdA1 ASP 173 HB2 0.02 0.13 0.15 -0.04 2.71 2.97 3hpdA1 ASP 173 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 3hpdA1 GLY 174 H 0.02 0.04 -0.10 -0.55 8.43 7.85 3hpdA1 GLY 174 HA2 -0.00 0.06 0.31 -0.51 4.01 3.87 3hpdA1 GLY 174 HA3 0.00 0.28 0.67 -0.51 4.01 4.46 3hpdA1 ARG 175 H 0.00 -0.08 -0.29 -0.55 8.46 7.54 3hpdA1 ARG 175 HA -0.01 0.26 0.93 -0.75 4.34 4.76 3hpdA1 ARG 175 HB2 -0.00 -0.08 0.04 -0.04 1.90 1.81 3hpdA1 ARG 175 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 3hpdA1 ARG 175 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.59 3hpdA1 ARG 175 HG3 -0.00 0.00 -0.26 -0.04 1.67 1.37 3hpdA1 ARG 175 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3hpdA1 ARG 175 HD3 -0.00 0.07 -0.03 -0.04 3.22 3.22 3hpdA1 ARG 176 H 0.00 -0.06 0.16 -0.55 8.46 8.01 3hpdA1 ARG 176 HA -0.07 0.32 0.94 -0.75 4.34 4.77 3hpdA1 ARG 176 HB2 0.02 -0.10 0.06 -0.04 1.90 1.84 3hpdA1 ARG 176 HB3 -0.13 0.04 0.03 -0.04 1.80 1.70 3hpdA1 ARG 176 HG2 -0.05 0.12 -0.03 -0.04 1.67 1.68 3hpdA1 ARG 176 HG3 -0.01 -0.05 -0.15 -0.04 1.67 1.42 3hpdA1 ARG 176 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 3hpdA1 ARG 176 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.13 3hpdA1 THR 177 H -0.20 0.35 0.24 -0.55 8.28 8.13 3hpdA1 THR 177 HA 0.05 0.34 1.13 -0.75 4.39 5.15 3hpdA1 THR 177 HB -0.03 -0.02 -0.01 -0.04 4.32 4.23 3hpdA1 THR 177 HG23 0.12 0.01 -0.13 -0.04 1.22 1.17 3hpdA1 PHE 178 H 0.22 0.68 0.44 -0.55 8.34 9.13 3hpdA1 PHE 178 HA 0.05 0.21 1.16 -0.75 4.62 5.29 3hpdA1 PHE 178 HB2 0.04 -0.02 0.07 -0.04 3.15 3.20 3hpdA1 PHE 178 HB3 0.03 0.04 -0.06 -0.04 3.06 3.03 3hpdA1 PHE 178 HD2 0.06 0.02 -0.27 -0.04 7.28 7.06 3hpdA1 PHE 178 HE2 0.08 -0.02 -0.14 -0.04 7.38 7.26 3hpdA1 PHE 178 HZ 0.12 0.01 -0.08 -0.04 7.32 7.33 3hpdA1 ALA 179 H 0.09 0.68 0.39 -0.55 8.40 9.01 3hpdA1 ALA 179 HA -0.44 0.36 1.08 -0.75 4.34 4.58 3hpdA1 ALA 179 HB3 -0.28 -0.02 0.02 -0.04 1.41 1.09 3hpdA1 VAL 180 H -0.45 0.72 0.32 -0.55 8.24 8.28 3hpdA1 VAL 180 HA -0.20 0.21 1.14 -0.75 4.13 4.52 3hpdA1 VAL 180 HB -0.15 -0.08 0.14 -0.04 2.12 2.00 3hpdA1 VAL 180 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.73 3hpdA1 VAL 180 HG23 -0.07 0.00 -0.16 -0.04 0.95 0.67 3hpdA1 TYR 181 H -0.04 0.74 0.37 -0.55 8.29 8.81 3hpdA1 TYR 181 HA -0.05 0.17 0.93 -0.75 4.56 4.85 3hpdA1 TYR 181 HB2 -0.02 0.04 0.08 -0.04 3.06 3.11 3hpdA1 TYR 181 HB3 -0.03 -0.01 0.13 -0.04 2.98 3.03 3hpdA1 TYR 181 HD2 -0.03 0.03 -0.18 -0.04 7.15 6.93 3hpdA1 TYR 181 HE2 -0.00 -0.03 -0.13 -0.04 6.85 6.65 3hpdA1 ASN 182 H 0.02 -0.00 0.07 -0.55 8.53 8.08 3hpdA1 ASN 182 HA 0.05 0.14 0.53 -0.75 4.76 4.73 3hpdA1 ASN 182 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 3hpdA1 ASN 182 HB3 0.02 -0.05 -0.19 -0.04 2.79 2.53 3hpdA1 ASN 182 HD21 0.08 0.51 0.12 -0.04 7.03 7.69 3hpdA1 ASN 182 HD22 0.07 -0.01 0.03 -0.04 7.74 7.79 3hpdA1 GLY 183 H 0.03 0.21 0.18 -0.55 8.43 8.30 3hpdA1 GLY 183 HA2 0.03 0.01 0.42 -0.51 4.01 3.96 3hpdA1 GLY 183 HA3 0.04 0.20 0.84 -0.51 4.01 4.57 3hpdA1 HIS 184 H 0.09 0.22 0.15 -0.55 8.41 8.32 3hpdA1 HIS 184 HA -0.11 0.19 0.66 -0.75 4.63 4.62 3hpdA1 HIS 184 HB2 -0.06 0.15 -0.34 -0.04 3.26 2.97 3hpdA1 HIS 184 HB3 -0.03 -0.06 -0.08 -0.04 3.20 2.99 3hpdA1 HIS 184 HD2 -0.25 0.11 0.05 -0.04 6.97 6.83 3hpdA1 HIS 184 HE1 -0.95 0.05 0.01 -0.04 7.75 6.81 3hpdA1 GLU 185 H -0.70 0.26 0.13 -0.55 8.60 7.75 3hpdA1 GLU 185 HA -0.08 0.08 0.38 -0.75 4.29 3.91 3hpdA1 GLU 185 HB2 -0.12 0.01 0.06 -0.04 2.09 2.01 3hpdA1 GLU 185 HB3 -0.19 0.05 0.11 -0.04 1.99 1.92 3hpdA1 GLU 185 HG2 -0.64 0.02 0.12 -0.04 2.34 1.80 3hpdA1 GLU 185 HG3 -0.28 0.01 -0.03 -0.04 2.34 1.99 3hpdA1 LEU 186 H 0.36 0.15 -0.33 -0.55 8.37 8.01 3hpdA1 LEU 186 HA -0.09 0.10 0.36 -0.75 4.35 3.97 3hpdA1 LEU 186 HB2 -0.35 0.05 0.03 -0.04 1.64 1.32 3hpdA1 LEU 186 HB3 -1.16 0.07 -0.10 -0.04 1.64 0.40 3hpdA1 LEU 186 HG -0.41 -0.06 -0.11 -0.04 1.64 1.02 3hpdA1 LEU 186 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 3hpdA1 LEU 186 HD23 -0.50 0.01 -0.32 -0.04 0.89 0.04 3hpdA1 LEU 187 H 0.10 0.45 -0.44 -0.55 8.37 7.93 3hpdA1 LEU 187 HA 0.39 0.07 0.34 -0.75 4.35 4.40 3hpdA1 LEU 187 HB2 0.14 0.10 0.05 -0.04 1.64 1.90 3hpdA1 LEU 187 HB3 0.20 -0.09 -0.01 -0.04 1.64 1.69 3hpdA1 LEU 187 HG 0.29 0.03 0.06 -0.04 1.64 1.98 3hpdA1 LEU 187 HD13 0.20 -0.00 -0.01 -0.04 0.93 1.07 3hpdA1 LEU 187 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.02 3hpdA1 GLY 188 H 0.04 0.54 -0.40 -0.55 8.43 8.07 3hpdA1 GLY 188 HA2 0.05 -0.02 0.39 -0.51 4.01 3.91 3hpdA1 GLY 188 HA3 0.03 0.06 0.29 -0.51 4.01 3.87 3hpdA1 ARG 189 H 0.06 0.63 -0.48 -0.55 8.46 8.12 3hpdA1 ARG 189 HA 0.04 0.15 0.82 -0.75 4.34 4.60 3hpdA1 ARG 189 HB2 0.05 0.11 0.09 -0.04 1.90 2.12 3hpdA1 ARG 189 HB3 0.06 -0.07 0.19 -0.04 1.80 1.94 3hpdA1 ARG 189 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 3hpdA1 ARG 189 HG3 0.03 -0.02 0.02 -0.04 1.67 1.67 3hpdA1 ARG 189 HD2 0.03 -0.02 0.01 -0.04 3.22 3.21 3hpdA1 ARG 189 HD3 0.03 0.11 -0.33 -0.04 3.22 2.98 3hpdA1 VAL 190 H 0.09 0.49 -0.27 -0.55 8.24 8.01 3hpdA1 VAL 190 HA 0.00 0.12 0.85 -0.75 4.13 4.35 3hpdA1 VAL 190 HB 0.10 -0.00 0.08 -0.04 2.12 2.26 3hpdA1 VAL 190 HG13 -0.35 0.02 -0.08 -0.04 0.97 0.52 3hpdA1 VAL 190 HG23 0.26 0.03 -0.17 -0.04 0.95 1.03 3hpdA1 THR 191 H -0.03 0.16 0.07 -0.55 8.28 7.92 3hpdA1 THR 191 HA 0.01 0.07 0.51 -0.75 4.39 4.22 3hpdA1 THR 191 HB 0.01 0.07 0.06 -0.04 4.32 4.42 3hpdA1 THR 191 HG23 0.00 0.01 -0.06 -0.04 1.22 1.14 3hpdA1 GLY 192 H -0.00 0.12 0.17 -0.55 8.43 8.18 3hpdA1 GLY 192 HA2 -0.02 -0.08 0.33 -0.51 4.01 3.73 3hpdA1 GLY 192 HA3 -0.01 0.12 0.34 -0.51 4.01 3.96 3hpdA1 THR 193 H 0.02 0.28 -0.11 -0.55 8.28 7.92 3hpdA1 THR 193 HA -0.00 0.19 0.45 -0.75 4.39 4.27 3hpdA1 THR 193 HB 0.28 0.02 -0.03 -0.04 4.32 4.55 3hpdA1 THR 193 HG23 0.15 0.06 -0.07 -0.04 1.22 1.32 3hpdA1 GLY 194 H -0.02 0.08 -0.08 -0.55 8.43 7.87 3hpdA1 GLY 194 HA2 -0.10 0.17 0.38 -0.51 4.01 3.96 3hpdA1 GLY 194 HA3 -0.04 0.03 0.22 -0.51 4.01 3.71 3hpdA1 CYS 195 H -0.06 -0.02 -0.52 -0.55 8.50 7.35 3hpdA1 CYS 195 HA -0.07 0.07 0.37 -0.75 4.58 4.21 3hpdA1 CYS 195 HB2 -0.04 0.25 0.06 -0.04 2.97 3.20 3hpdA1 CYS 195 HB3 -0.04 0.01 0.01 -0.04 2.97 2.91 3hpdA1 MET 196 H -0.15 0.29 -0.37 -0.55 8.47 7.69 3hpdA1 MET 196 HA -0.07 0.03 0.40 -0.75 4.52 4.13 3hpdA1 MET 196 HB2 -0.51 0.18 0.13 -0.04 2.15 1.91 3hpdA1 MET 196 HB3 -0.21 0.03 -0.04 -0.04 2.03 1.77 3hpdA1 MET 196 HG2 0.05 -0.03 -0.12 -0.04 2.63 2.50 3hpdA1 MET 196 HG3 -0.02 0.22 0.04 -0.04 2.56 2.75 3hpdA1 MET 196 HE3 0.17 0.02 -0.09 -0.04 2.10 2.16 3hpdA1 VAL 197 H -0.40 0.35 -0.30 -0.55 8.24 7.34 3hpdA1 VAL 197 HA -0.27 0.09 0.30 -0.75 4.13 3.50 3hpdA1 VAL 197 HB -0.18 0.10 0.07 -0.04 2.12 2.06 3hpdA1 VAL 197 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 3hpdA1 VAL 197 HG23 -0.52 0.05 -0.04 -0.04 0.95 0.40 3hpdA1 ALA 198 H -0.11 0.34 -0.30 -0.55 8.40 7.78 3hpdA1 ALA 198 HA -0.03 0.05 0.31 -0.75 4.34 3.91 3hpdA1 ALA 198 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 3hpdA1 ALA 199 H -0.05 0.45 -0.28 -0.55 8.40 7.98 3hpdA1 ALA 199 HA 0.00 0.03 0.32 -0.75 4.34 3.94 3hpdA1 ALA 199 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3hpdA1 LEU 200 H -0.00 0.55 -0.19 -0.55 8.37 8.18 3hpdA1 LEU 200 HA 0.07 0.08 0.35 -0.75 4.35 4.09 3hpdA1 LEU 200 HB2 0.09 0.03 0.05 -0.04 1.64 1.77 3hpdA1 LEU 200 HB3 0.27 -0.00 -0.04 -0.04 1.64 1.83 3hpdA1 LEU 200 HG 0.02 0.18 -0.03 -0.04 1.64 1.76 3hpdA1 LEU 200 HD13 0.17 -0.03 -0.12 -0.04 0.93 0.92 3hpdA1 LEU 200 HD23 0.11 0.01 -0.19 -0.04 0.89 0.78 3hpdA1 THR 201 H 0.06 0.52 -0.33 -0.55 8.28 7.98 3hpdA1 THR 201 HA 0.21 0.01 0.28 -0.75 4.39 4.14 3hpdA1 THR 201 HB 0.03 0.18 0.04 -0.04 4.32 4.52 3hpdA1 THR 201 HG23 0.03 -0.03 -0.22 -0.04 1.22 0.97 3hpdA1 GLY 202 H 0.05 0.34 -0.55 -0.55 8.43 7.73 3hpdA1 GLY 202 HA2 0.03 0.01 0.20 -0.51 4.01 3.74 3hpdA1 GLY 202 HA3 0.03 0.05 0.10 -0.51 4.01 3.67 3hpdA1 ALA 203 H 0.03 0.28 -0.39 -0.55 8.40 7.77 3hpdA1 ALA 203 HA -0.04 0.09 0.34 -0.75 4.34 3.97 3hpdA1 ALA 203 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 3hpdA1 PHE 204 H 0.15 0.40 -0.14 -0.55 8.34 8.20 3hpdA1 PHE 204 HA 0.02 0.09 0.36 -0.75 4.62 4.33 3hpdA1 PHE 204 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 3hpdA1 PHE 204 HB3 0.02 -0.13 -0.04 -0.04 3.06 2.86 3hpdA1 PHE 204 HD2 0.03 0.03 -0.18 -0.04 7.28 7.11 3hpdA1 PHE 204 HE2 0.04 -0.05 -0.22 -0.04 7.38 7.11 3hpdA1 PHE 204 HZ 0.04 0.02 -0.12 -0.04 7.32 7.22 3hpdA1 VAL 205 H 0.13 0.70 -0.21 -0.55 8.24 8.30 3hpdA1 VAL 205 HA 0.07 0.15 0.36 -0.75 4.13 3.95 3hpdA1 VAL 205 HB 0.06 -0.04 -0.03 -0.04 2.12 2.07 3hpdA1 VAL 205 HG13 0.03 0.04 -0.20 -0.04 0.97 0.81 3hpdA1 VAL 205 HG23 0.02 -0.04 0.00 -0.04 0.95 0.90 3hpdA1 ALA 206 H 0.03 0.25 -0.70 -0.55 8.40 7.44 3hpdA1 ALA 206 HA 0.02 0.16 0.53 -0.75 4.34 4.29 3hpdA1 ALA 206 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 3hpdA1 VAL 207 H 0.04 0.31 -0.33 -0.55 8.24 7.71 3hpdA1 VAL 207 HA 0.02 0.24 1.01 -0.75 4.13 4.65 3hpdA1 VAL 207 HB 0.02 -0.11 0.07 -0.04 2.12 2.06 3hpdA1 VAL 207 HG13 -0.01 0.03 -0.25 -0.04 0.97 0.69 3hpdA1 VAL 207 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 3hpdA1 THR 208 H 0.06 0.40 0.02 -0.55 8.28 8.21 3hpdA1 THR 208 HA 0.03 0.07 0.55 -0.75 4.39 4.28 3hpdA1 THR 208 HB 0.07 0.11 -0.11 -0.04 4.32 4.35 3hpdA1 THR 208 HG23 0.14 0.03 -0.19 -0.04 1.22 1.15 3hpdA1 GLU 209 H -0.02 0.06 0.11 -0.55 8.60 8.20 3hpdA1 GLU 209 HA -0.00 0.26 0.44 -0.75 4.29 4.24 3hpdA1 GLU 209 HB2 -0.05 -0.12 0.13 -0.04 2.09 2.01 3hpdA1 GLU 209 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.97 3hpdA1 GLU 209 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 3hpdA1 GLU 209 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 3hpdA1 PRO 210 HA 0.00 0.08 0.39 -0.51 4.44 4.40 3hpdA1 PRO 210 HB2 0.00 -0.09 0.16 -0.04 2.28 2.32 3hpdA1 PRO 210 HB3 0.01 0.21 0.15 -0.04 2.02 2.35 3hpdA1 PRO 210 HG2 0.01 0.12 0.18 -0.04 2.03 2.29 3hpdA1 PRO 210 HG3 0.01 0.10 0.15 -0.04 2.03 2.25 3hpdA1 PRO 210 HD2 -0.01 0.05 0.23 -0.04 3.68 3.92 3hpdA1 PRO 210 HD3 0.00 0.27 0.28 -0.04 3.65 4.16 3hpdA1 LEU 211 H -0.03 0.16 -0.13 -0.55 8.37 7.83 3hpdA1 LEU 211 HA 0.00 0.08 0.35 -0.75 4.35 4.03 3hpdA1 LEU 211 HB2 0.02 0.04 0.03 -0.04 1.64 1.70 3hpdA1 LEU 211 HB3 -0.03 -0.01 0.03 -0.04 1.64 1.59 3hpdA1 LEU 211 HG 0.10 0.00 -0.34 -0.04 1.64 1.36 3hpdA1 LEU 211 HD13 0.17 -0.00 -0.19 -0.04 0.93 0.86 3hpdA1 LEU 211 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.90 3hpdA1 LYS 212 H -0.18 0.17 -0.19 -0.55 8.42 7.67 3hpdA1 LYS 212 HA -0.53 0.01 0.36 -0.75 4.32 3.41 3hpdA1 LYS 212 HB2 -0.25 0.13 0.00 -0.04 1.87 1.71 3hpdA1 LYS 212 HB3 -0.47 0.03 -0.09 -0.04 1.79 1.22 3hpdA1 LYS 212 HG2 -1.73 -0.04 -0.06 -0.04 1.46 -0.40 3hpdA1 LYS 212 HG3 -0.47 -0.06 -0.04 -0.04 1.46 0.84 3hpdA1 LYS 212 HD2 -0.24 0.03 0.00 -0.04 1.69 1.44 3hpdA1 LYS 212 HD3 -0.42 0.02 -0.02 -0.04 1.68 1.21 3hpdA1 LYS 212 HE2 -0.43 -0.05 -0.03 -0.04 2.99 2.44 3hpdA1 LYS 212 HE3 -0.21 -0.00 -0.03 -0.04 2.99 2.71 3hpdA1 ALA 213 H -0.06 0.59 -0.31 -0.55 8.40 8.07 3hpdA1 ALA 213 HA 0.02 0.06 0.24 -0.75 4.34 3.90 3hpdA1 ALA 213 HB3 0.08 0.05 -0.33 -0.04 1.41 1.17 3hpdA1 THR 214 H -0.04 0.65 -0.16 -0.55 8.28 8.19 3hpdA1 THR 214 HA -0.04 0.03 0.34 -0.75 4.39 3.97 3hpdA1 THR 214 HB -0.02 0.04 0.01 -0.04 4.32 4.31 3hpdA1 THR 214 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.98 3hpdA1 THR 215 H -0.09 0.52 -0.26 -0.55 8.28 7.90 3hpdA1 THR 215 HA -0.07 -0.02 0.29 -0.75 4.39 3.84 3hpdA1 THR 215 HB -0.09 0.08 0.03 -0.04 4.32 4.30 3hpdA1 THR 215 HG23 -0.20 -0.03 -0.18 -0.04 1.22 0.78 3hpdA1 SER 216 H -0.15 0.60 -0.35 -0.55 8.46 8.01 3hpdA1 SER 216 HA -0.23 -0.05 0.36 -0.75 4.49 3.81 3hpdA1 SER 216 HB2 -0.74 0.18 0.09 -0.04 3.95 3.44 3hpdA1 SER 216 HB3 -0.66 -0.02 -0.00 -0.04 3.93 3.21 3hpdA1 ALA 217 H -0.43 0.50 -0.30 -0.55 8.40 7.62 3hpdA1 ALA 217 HA -0.25 0.06 0.33 -0.75 4.34 3.73 3hpdA1 ALA 217 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 3hpdA1 LEU 218 H -0.10 0.55 -0.21 -0.55 8.37 8.06 3hpdA1 LEU 218 HA 0.05 -0.02 0.37 -0.75 4.35 4.00 3hpdA1 LEU 218 HB2 -0.05 0.13 0.08 -0.04 1.64 1.76 3hpdA1 LEU 218 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.47 3hpdA1 LEU 218 HG -0.03 0.06 -0.06 -0.04 1.64 1.58 3hpdA1 LEU 218 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 3hpdA1 LEU 218 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 3hpdA1 VAL 219 H -0.08 0.56 -0.19 -0.55 8.24 7.98 3hpdA1 VAL 219 HA -0.01 -0.03 0.44 -0.75 4.13 3.77 3hpdA1 VAL 219 HB -0.10 0.12 0.12 -0.04 2.12 2.21 3hpdA1 VAL 219 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 3hpdA1 VAL 219 HG23 -0.08 0.02 -0.02 -0.04 0.95 0.82 3hpdA1 THR 220 H -0.05 0.68 -0.10 -0.55 8.28 8.26 3hpdA1 THR 220 HA 0.05 0.00 0.33 -0.75 4.39 4.02 3hpdA1 THR 220 HB 0.14 0.05 0.12 -0.04 4.32 4.59 3hpdA1 THR 220 HG23 0.21 0.00 -0.12 -0.04 1.22 1.27 3hpdA1 PHE 221 H 0.20 0.63 -0.18 -0.55 8.34 8.44 3hpdA1 PHE 221 HA 0.03 0.07 0.39 -0.75 4.62 4.36 3hpdA1 PHE 221 HB2 0.04 0.09 0.05 -0.04 3.15 3.28 3hpdA1 PHE 221 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 3hpdA1 PHE 221 HD2 0.01 0.06 -0.15 -0.04 7.28 7.17 3hpdA1 PHE 221 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.19 3hpdA1 PHE 221 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.15 3hpdA1 GLY 222 H 0.10 0.57 -0.31 -0.55 8.43 8.25 3hpdA1 GLY 222 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.73 3hpdA1 GLY 222 HA3 0.03 0.13 0.06 -0.51 4.01 3.72 3hpdA1 ILE 223 H -0.02 0.67 -0.23 -0.55 8.25 8.13 3hpdA1 ILE 223 HA -0.07 0.01 0.46 -0.75 4.18 3.83 3hpdA1 ILE 223 HB -0.03 0.17 0.07 -0.04 1.89 2.05 3hpdA1 ILE 223 HG12 0.05 -0.00 -0.14 -0.04 1.49 1.36 3hpdA1 ILE 223 HG13 0.01 0.20 0.04 -0.04 1.21 1.42 3hpdA1 ILE 223 HG23 -0.23 -0.02 -0.18 -0.04 0.93 0.46 3hpdA1 ILE 223 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 3hpdA1 ALA 224 H -0.10 0.52 -0.23 -0.55 8.40 8.05 3hpdA1 ALA 224 HA -0.06 0.01 0.33 -0.75 4.34 3.88 3hpdA1 ALA 224 HB3 -0.10 0.07 0.02 -0.04 1.41 1.36 3hpdA1 ALA 225 H -0.29 0.48 -0.38 -0.55 8.40 7.67 3hpdA1 ALA 225 HA -0.20 0.02 0.36 -0.75 4.34 3.77 3hpdA1 ALA 225 HB3 -0.09 0.02 0.07 -0.04 1.41 1.37 3hpdA1 GLU 226 H -0.08 0.44 -0.18 -0.55 8.60 8.23 3hpdA1 GLU 226 HA 0.06 -0.02 0.40 -0.75 4.29 3.98 3hpdA1 GLU 226 HB2 -0.10 0.13 0.20 -0.04 2.09 2.27 3hpdA1 GLU 226 HB3 0.04 -0.02 0.02 -0.04 1.99 2.00 3hpdA1 GLU 226 HG2 0.08 0.04 0.09 -0.04 2.34 2.51 3hpdA1 GLU 226 HG3 0.03 0.00 0.11 -0.04 2.34 2.44 3hpdA1 LYS 227 H -0.39 0.66 -0.13 -0.55 8.42 8.00 3hpdA1 LYS 227 HA -0.61 0.02 0.39 -0.75 4.32 3.37 3hpdA1 LYS 227 HB2 -1.06 0.10 0.09 -0.04 1.87 0.96 3hpdA1 LYS 227 HB3 -2.75 -0.04 -0.02 -0.04 1.79 -1.06 3hpdA1 LYS 227 HG2 -0.84 0.20 0.02 -0.04 1.46 0.81 3hpdA1 LYS 227 HG3 -1.11 -0.04 -0.06 -0.04 1.46 0.21 3hpdA1 LYS 227 HD2 -0.92 -0.03 -0.05 -0.04 1.69 0.65 3hpdA1 LYS 227 HD3 -1.68 -0.00 -0.04 -0.04 1.68 -0.09 3hpdA1 LYS 227 HE2 -1.40 -0.01 -0.05 -0.04 2.99 1.49 3hpdA1 LYS 227 HE3 -1.75 0.00 -0.01 -0.04 2.99 1.19 3hpdA1 ALA 228 H -0.20 0.57 -0.26 -0.55 8.40 7.96 3hpdA1 ALA 228 HA 0.12 0.01 0.39 -0.75 4.34 4.11 3hpdA1 ALA 228 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.21 3hpdA1 TYR 229 H 0.20 0.52 -0.21 -0.55 8.29 8.25 3hpdA1 TYR 229 HA -0.01 0.25 0.38 -0.75 4.56 4.43 3hpdA1 TYR 229 HB2 -0.47 -0.03 0.10 -0.04 3.06 2.61 3hpdA1 TYR 229 HB3 -0.29 0.13 0.08 -0.04 2.98 2.86 3hpdA1 TYR 229 HD2 -0.49 0.03 -0.08 -0.04 7.15 6.56 3hpdA1 TYR 229 HE2 -0.17 0.03 0.00 -0.04 6.85 6.68 3hpdA1 GLU 230 H -0.06 0.38 -0.37 -0.55 8.60 8.01 3hpdA1 GLU 230 HA -0.08 -0.03 0.32 -0.75 4.29 3.75 3hpdA1 GLU 230 HB2 -0.14 0.18 0.08 -0.04 2.09 2.17 3hpdA1 GLU 230 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.85 3hpdA1 GLU 230 HG2 0.01 -0.09 0.02 -0.04 2.34 2.25 3hpdA1 GLU 230 HG3 -0.08 0.43 0.13 -0.04 2.34 2.77 3hpdA1 GLU 231 H -0.04 0.33 -0.45 -0.55 8.60 7.89 3hpdA1 GLU 231 HA -0.01 0.12 0.78 -0.75 4.29 4.42 3hpdA1 GLU 231 HB2 0.13 0.11 0.10 -0.04 2.09 2.39 3hpdA1 GLU 231 HB3 0.09 -0.09 0.02 -0.04 1.99 1.96 3hpdA1 GLU 231 HG2 0.11 -0.02 -0.04 -0.04 2.34 2.35 3hpdA1 GLU 231 HG3 0.16 0.07 -0.05 -0.04 2.34 2.48 3hpdA1 ALA 232 H -0.09 0.51 -0.06 -0.55 8.40 8.21 3hpdA1 ALA 232 HA -0.11 0.03 0.75 -0.75 4.34 4.26 3hpdA1 ALA 232 HB3 0.09 -0.03 -0.24 -0.04 1.41 1.19 3hpdA1 LYS 233 H -0.49 0.14 0.08 -0.55 8.42 7.59 3hpdA1 LYS 233 HA -0.88 0.20 0.63 -0.75 4.32 3.52 3hpdA1 LYS 233 HB2 -1.30 -0.04 0.03 -0.04 1.87 0.52 3hpdA1 LYS 233 HB3 -0.59 -0.02 0.13 -0.04 1.79 1.27 3hpdA1 LYS 233 HG2 -0.49 0.01 -0.06 -0.04 1.46 0.88 3hpdA1 LYS 233 HG3 -0.38 -0.02 -0.01 -0.04 1.46 1.02 3hpdA1 LYS 233 HD2 -0.61 -0.09 -0.01 -0.04 1.69 0.93 3hpdA1 LYS 233 HD3 -1.56 0.15 -0.13 -0.04 1.68 0.10 3hpdA1 LYS 233 HE2 -0.22 -0.08 -0.04 -0.04 2.99 2.61 3hpdA1 LYS 233 HE3 -0.32 -0.04 -0.07 -0.04 2.99 2.51 3hpdA1 TYR 234 H -0.19 0.07 -0.17 -0.55 8.29 7.44 3hpdA1 TYR 234 HA 0.03 0.29 0.91 -0.75 4.56 5.04 3hpdA1 TYR 234 HB2 0.04 -0.12 0.04 -0.04 3.06 2.99 3hpdA1 TYR 234 HB3 0.04 0.04 0.08 -0.04 2.98 3.10 3hpdA1 TYR 234 HD2 0.01 0.03 -0.02 -0.04 7.15 7.13 3hpdA1 TYR 234 HE2 -0.00 0.04 -0.02 -0.04 6.85 6.82 3hpdA1 PRO 235 HA 0.26 0.08 0.30 -0.51 4.44 4.57 3hpdA1 PRO 235 HB2 0.13 -0.04 0.10 -0.04 2.28 2.43 3hpdA1 PRO 235 HB3 0.13 0.24 0.08 -0.04 2.02 2.43 3hpdA1 PRO 235 HG2 0.10 0.06 0.12 -0.04 2.03 2.27 3hpdA1 PRO 235 HG3 0.09 0.06 0.11 -0.04 2.03 2.26 3hpdA1 PRO 235 HD2 0.19 0.08 0.18 -0.04 3.68 4.09 3hpdA1 PRO 235 HD3 0.19 0.22 0.28 -0.04 3.65 4.30 3hpdA1 GLY 236 H 0.17 0.11 -0.12 -0.55 8.43 8.05 3hpdA1 GLY 236 HA2 0.19 0.11 0.49 -0.51 4.01 4.29 3hpdA1 GLY 236 HA3 0.13 0.06 0.32 -0.51 4.01 4.01 3hpdA1 SER 237 H 0.17 0.09 -0.04 -0.55 8.46 8.14 3hpdA1 SER 237 HA 0.10 0.08 0.43 -0.75 4.49 4.35 3hpdA1 SER 237 HB2 0.14 -0.03 0.07 -0.04 3.95 4.09 3hpdA1 SER 237 HB3 0.09 0.10 0.03 -0.04 3.93 4.11 3hpdA1 PHE 238 H 0.28 0.53 -0.26 -0.55 8.34 8.34 3hpdA1 PHE 238 HA 0.03 0.12 0.30 -0.75 4.62 4.32 3hpdA1 PHE 238 HB2 0.02 0.12 -0.25 -0.04 3.15 3.00 3hpdA1 PHE 238 HB3 0.08 -0.03 -0.18 -0.04 3.06 2.89 3hpdA1 PHE 238 HD2 0.03 0.10 -0.30 -0.04 7.28 7.07 3hpdA1 PHE 238 HE2 -0.01 0.10 -0.18 -0.04 7.38 7.25 3hpdA1 PHE 238 HZ -0.03 -0.07 -0.12 -0.04 7.32 7.06 3hpdA1 HIS 239 H 0.29 0.46 -0.27 -0.55 8.41 8.34 3hpdA1 HIS 239 HA -0.19 -0.01 0.33 -0.75 4.63 4.00 3hpdA1 HIS 239 HB2 0.12 0.09 0.17 -0.04 3.26 3.60 3hpdA1 HIS 239 HB3 0.10 0.15 0.19 -0.04 3.20 3.60 3hpdA1 HIS 239 HD2 -0.12 -0.03 0.05 -0.04 6.97 6.82 3hpdA1 HIS 239 HE1 0.14 -0.04 -0.01 -0.04 7.75 7.79 3hpdA1 VAL 240 H 0.09 0.37 -0.22 -0.55 8.24 7.93 3hpdA1 VAL 240 HA 0.10 0.01 0.38 -0.75 4.13 3.87 3hpdA1 VAL 240 HB 0.05 0.15 0.14 -0.04 2.12 2.42 3hpdA1 VAL 240 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3hpdA1 VAL 240 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 3hpdA1 LYS 241 H 0.02 0.48 -0.22 -0.55 8.42 8.14 3hpdA1 LYS 241 HA 0.05 -0.00 0.42 -0.75 4.32 4.03 3hpdA1 LYS 241 HB2 0.02 0.12 0.12 -0.04 1.87 2.09 3hpdA1 LYS 241 HB3 0.23 -0.05 0.09 -0.04 1.79 2.01 3hpdA1 LYS 241 HG2 0.07 0.12 0.04 -0.04 1.46 1.65 3hpdA1 LYS 241 HG3 0.10 0.03 -0.07 -0.04 1.46 1.48 3hpdA1 LYS 241 HD2 0.19 0.00 0.00 -0.04 1.69 1.84 3hpdA1 LYS 241 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 3hpdA1 LYS 241 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.91 3hpdA1 LYS 241 HE3 0.08 0.06 -0.08 -0.04 2.99 3.01 3hpdA1 LEU 242 H -0.21 0.41 -0.47 -0.55 8.37 7.56 3hpdA1 LEU 242 HA -0.19 0.05 0.35 -0.75 4.35 3.81 3hpdA1 LEU 242 HB2 -0.48 0.18 0.12 -0.04 1.64 1.42 3hpdA1 LEU 242 HB3 -0.32 -0.07 -0.05 -0.04 1.64 1.17 3hpdA1 LEU 242 HG -0.71 0.26 -0.00 -0.04 1.64 1.15 3hpdA1 LEU 242 HD13 -0.18 -0.03 -0.05 -0.04 0.93 0.63 3hpdA1 LEU 242 HD23 -0.65 -0.01 -0.13 -0.04 0.89 0.06 3hpdA1 TYR 243 H -0.22 0.33 -0.14 -0.55 8.29 7.71 3hpdA1 TYR 243 HA 0.05 0.06 0.40 -0.75 4.56 4.31 3hpdA1 TYR 243 HB2 -0.06 0.10 0.08 -0.04 3.06 3.14 3hpdA1 TYR 243 HB3 -0.03 0.04 -0.01 -0.04 2.98 2.94 3hpdA1 TYR 243 HD2 -0.04 0.11 -0.07 -0.04 7.15 7.12 3hpdA1 TYR 243 HE2 -0.25 0.03 -0.08 -0.04 6.85 6.51 3hpdA1 ASP 244 H 0.04 0.24 -0.22 -0.55 8.40 7.92 3hpdA1 ASP 244 HA -0.11 0.06 0.39 -0.75 4.63 4.22 3hpdA1 ASP 244 HB2 -0.12 0.11 0.15 -0.04 2.71 2.81 3hpdA1 ASP 244 HB3 -0.41 -0.02 -0.02 -0.04 2.70 2.22 3hpdA1 TRP 245 H 0.08 0.53 -0.22 -0.55 7.97 7.82 3hpdA1 TRP 245 HA 0.01 0.02 0.62 -0.75 4.62 4.51 3hpdA1 TRP 245 HB2 -0.11 0.17 0.14 -0.04 3.23 3.39 3hpdA1 TRP 245 HB3 -0.09 -0.08 0.05 -0.04 3.23 3.07 3hpdA1 TRP 245 HD1 -0.07 0.14 -0.08 -0.04 7.22 7.17 3hpdA1 TRP 245 HE1 -0.04 0.01 -0.12 -0.04 10.20 10.02 3hpdA1 TRP 245 HE3 -0.07 -0.05 -0.06 -0.04 7.59 7.37 3hpdA1 TRP 245 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.32 3hpdA1 TRP 245 HZ3 -0.05 -0.01 -0.14 -0.04 7.13 6.88 3hpdA1 TRP 245 HH2 -0.02 -0.01 -0.06 -0.04 7.19 7.06 3hpdA1 LEU 246 H 0.11 0.41 -0.19 -0.55 8.37 8.16 3hpdA1 LEU 246 HA 0.14 -0.02 0.41 -0.75 4.35 4.14 3hpdA1 LEU 246 HB2 0.15 0.07 0.08 -0.04 1.64 1.89 3hpdA1 LEU 246 HB3 0.15 0.03 -0.08 -0.04 1.64 1.69 3hpdA1 LEU 246 HG 0.08 0.14 0.02 -0.04 1.64 1.83 3hpdA1 LEU 246 HD13 0.20 -0.03 -0.06 -0.04 0.93 1.01 3hpdA1 LEU 246 HD23 0.24 -0.02 -0.08 -0.04 0.89 0.98 3hpdA1 TYR 247 H 0.14 0.14 -0.54 -0.55 8.29 7.48 3hpdA1 TYR 247 HA -0.01 0.46 0.62 -0.75 4.56 4.87 3hpdA1 TYR 247 HB2 -0.03 -0.05 0.12 -0.04 3.06 3.06 3hpdA1 TYR 247 HB3 -0.12 0.11 0.18 -0.04 2.98 3.11 3hpdA1 TYR 247 HD2 -0.09 0.12 -0.01 -0.04 7.15 7.13 3hpdA1 TYR 247 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.69 3hpdA1 ARG 248 H -0.09 0.25 0.08 -0.55 8.46 8.15 3hpdA1 ARG 248 HA -0.23 0.10 0.54 -0.75 4.34 4.00 3hpdA1 ARG 248 HB2 -0.91 -0.06 0.06 -0.04 1.90 0.96 3hpdA1 ARG 248 HB3 -0.49 -0.11 0.01 -0.04 1.80 1.16 3hpdA1 ARG 248 HG2 -0.24 -0.03 -0.01 -0.04 1.67 1.34 3hpdA1 ARG 248 HG3 -0.36 0.33 0.09 -0.04 1.67 1.69 3hpdA1 ARG 248 HD2 -0.58 -0.04 -0.05 -0.04 3.22 2.51 3hpdA1 ARG 248 HD3 -1.96 -0.04 -0.13 -0.04 3.22 1.05 3hpdA1 ILE 249 H 0.14 0.57 -0.15 -0.55 8.25 8.26 3hpdA1 ILE 249 HA 0.23 -0.17 0.35 -0.75 4.18 3.83 3hpdA1 ILE 249 HB 0.20 0.06 0.09 -0.04 1.89 2.20 3hpdA1 ILE 249 HG12 0.08 0.02 -0.17 -0.04 1.49 1.38 3hpdA1 ILE 249 HG13 0.08 -0.16 0.00 -0.04 1.21 1.09 3hpdA1 ILE 249 HG23 0.10 0.03 -0.07 -0.04 0.93 0.95 3hpdA1 ILE 249 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.82 3hpdA1 ASN 250 H 0.09 -0.06 0.22 -0.55 8.53 8.24 3hpdA1 ASN 250 HA 0.02 0.31 0.67 -0.75 4.76 5.01 3hpdA1 ASN 250 HB2 0.01 -0.17 0.22 -0.04 2.88 2.90 3hpdA1 ASN 250 HB3 -0.00 0.33 -0.07 -0.04 2.79 3.01 3hpdA1 ASN 250 HD21 0.06 -0.05 0.01 -0.04 7.03 7.00 3hpdA1 ASN 250 HD22 0.01 0.14 0.02 -0.04 7.74 7.87 3hpdA1 GLU 251 H 0.02 0.25 0.16 -0.55 8.60 8.49 3hpdA1 GLU 251 HA 0.03 0.09 0.40 -0.75 4.29 4.05 3hpdA1 GLU 251 HB2 0.02 0.09 0.15 -0.04 2.09 2.31 3hpdA1 GLU 251 HB3 0.02 -0.02 0.14 -0.04 1.99 2.09 3hpdA1 GLU 251 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.13 3hpdA1 GLU 251 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 3hpdA1 ASN 252 H 0.04 0.14 -0.07 -0.55 8.53 8.10 3hpdA1 ASN 252 HA 0.04 0.10 0.40 -0.75 4.76 4.54 3hpdA1 ASN 252 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 3hpdA1 ASN 252 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 3hpdA1 ASN 252 HD21 0.06 0.02 -0.08 -0.04 7.03 6.99 3hpdA1 ASN 252 HD22 0.08 0.01 -0.18 -0.04 7.74 7.61 3hpdA1 VAL 253 H 0.08 0.08 -0.24 -0.55 8.24 7.61 3hpdA1 VAL 253 HA 0.15 0.09 0.39 -0.75 4.13 4.01 3hpdA1 VAL 253 HB 0.08 -0.03 0.14 -0.04 2.12 2.27 3hpdA1 VAL 253 HG13 -0.15 0.02 -0.10 -0.04 0.97 0.70 3hpdA1 VAL 253 HG23 0.17 0.02 0.00 -0.04 0.95 1.10 3hpdA1 ILE 254 H 0.06 0.52 -0.12 -0.55 8.25 8.15 3hpdA1 ILE 254 HA 0.05 -0.01 0.38 -0.75 4.18 3.85 3hpdA1 ILE 254 HB 0.02 0.08 0.12 -0.04 1.89 2.07 3hpdA1 ILE 254 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 3hpdA1 ILE 254 HG13 0.05 0.11 -0.01 -0.04 1.21 1.32 3hpdA1 ILE 254 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3hpdA1 ILE 254 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 3hpdA1 ARG 255 H 0.04 0.55 -0.10 -0.55 8.46 8.39 3hpdA1 ARG 255 HA 0.00 0.03 0.38 -0.75 4.34 4.00 3hpdA1 ARG 255 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 3hpdA1 ARG 255 HB3 0.03 0.07 0.20 -0.04 1.80 2.06 3hpdA1 ARG 255 HG2 0.01 0.04 -0.27 -0.04 1.67 1.40 3hpdA1 ARG 255 HG3 0.00 -0.02 0.00 -0.04 1.67 1.61 3hpdA1 ARG 255 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 3hpdA1 ARG 255 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3hpdA1 THR 256 H 0.07 0.42 -0.21 -0.55 8.28 8.01 3hpdA1 THR 256 HA -0.03 0.12 0.69 -0.75 4.39 4.41 3hpdA1 THR 256 HB -0.09 -0.05 0.05 -0.04 4.32 4.19 3hpdA1 THR 256 HG23 0.01 -0.02 0.00 -0.04 1.22 1.18 3hpdA1 TYR 257 H 0.18 0.42 -0.06 -0.55 8.29 8.28 3hpdA1 TYR 257 HA -0.03 0.22 1.05 -0.75 4.56 5.04 3hpdA1 TYR 257 HB2 -0.05 0.16 0.08 -0.04 3.06 3.22 3hpdA1 TYR 257 HB3 -0.05 -0.12 -0.00 -0.04 2.98 2.76 3hpdA1 TYR 257 HD2 -0.06 0.01 -0.01 -0.04 7.15 7.04 3hpdA1 TYR 257 HE2 -0.09 -0.03 -0.06 -0.04 6.85 6.63 3hpdA1 ALA 258 H 0.07 0.56 0.09 -0.55 8.40 8.57 3hpdA1 ALA 258 HA 0.04 -0.12 0.39 -0.75 4.34 3.90 3hpdA1 ALA 258 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 3hpdA1 LYS 259 H 0.05 0.07 0.12 -0.55 8.42 8.10 3hpdA1 LYS 259 HA 0.07 0.21 0.81 -0.75 4.32 4.66 3hpdA1 LYS 259 HB2 0.13 -0.18 0.16 -0.04 1.87 1.94 3hpdA1 LYS 259 HB3 0.16 -0.03 0.07 -0.04 1.79 1.95 3hpdA1 LYS 259 HG2 0.01 0.10 -0.11 -0.04 1.46 1.42 3hpdA1 LYS 259 HG3 0.05 0.27 -0.14 -0.04 1.46 1.59 3hpdA1 LYS 259 HD2 0.06 -0.01 -0.11 -0.04 1.69 1.59 3hpdA1 LYS 259 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.55 3hpdA1 LYS 259 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3hpdA1 LYS 259 HE3 -0.02 -0.05 -0.00 -0.04 2.99 2.88 3hpdA1 VAL 260 H 0.09 0.39 0.08 -0.55 8.24 8.25 3hpdA1 VAL 260 HA 0.06 0.26 0.95 -0.75 4.13 4.64 3hpdA1 VAL 260 HB -0.02 -0.04 -0.08 -0.04 2.12 1.95 3hpdA1 VAL 260 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 3hpdA1 VAL 260 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 3hpdA1 ARG 261 H 0.13 0.51 0.36 -0.55 8.46 8.92 3hpdA1 ARG 261 HA 0.17 0.13 0.76 -0.75 4.34 4.65 3hpdA1 ARG 261 HB2 0.11 0.07 0.07 -0.04 1.90 2.11 3hpdA1 ARG 261 HB3 0.16 0.08 -0.12 -0.04 1.80 1.88 3hpdA1 ARG 261 HG2 0.37 -0.01 -0.05 -0.04 1.67 1.94 3hpdA1 ARG 261 HG3 0.16 -0.05 -0.18 -0.04 1.67 1.56 3hpdA1 ARG 261 HD2 0.17 0.03 -0.09 -0.04 3.22 3.30 3hpdA1 ARG 261 HD3 0.36 -0.04 -0.09 -0.04 3.22 3.41 3hpdA1 GLU 262 H 0.09 0.16 0.20 -0.55 8.60 8.50 3hpdA1 GLU 262 HA -0.50 0.13 0.90 -0.75 4.29 4.07 3hpdA1 GLU 262 HB2 -0.11 -0.06 0.13 -0.04 2.09 2.01 3hpdA1 GLU 262 HB3 -0.11 -0.00 0.11 -0.04 1.99 1.94 3hpdA1 GLU 262 HG2 -0.39 0.20 0.11 -0.04 2.34 2.22 3hpdA1 GLU 262 HG3 -1.36 -0.05 0.07 -0.04 2.34 0.97 3hpdA1 VAL 263 H -0.19 0.74 0.37 -0.55 8.24 8.62 3hpdA1 VAL 263 HA 0.01 0.12 0.76 -0.75 4.13 4.26 3hpdA1 VAL 263 HB 0.01 0.01 -0.07 -0.04 2.12 2.03 3hpdA1 VAL 263 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 3hpdA1 VAL 263 HG23 0.16 0.00 -0.16 -0.04 0.95 0.91 3hpdA1 GLU 264 H -0.00 0.10 0.05 -0.55 8.60 8.20 3hpdA1 GLU 264 HA -0.01 0.04 0.19 -0.75 4.29 3.74 3hpdA1 GLU 264 HB2 -0.04 0.28 0.16 -0.04 2.09 2.44 3hpdA1 GLU 264 HB3 -0.03 0.02 0.07 -0.04 1.99 2.02 3hpdA1 GLU 264 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 3hpdA1 GLU 264 HG3 -0.02 -0.15 -0.37 -0.04 2.34 1.76