============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 8 0.900 -11.971 1.010 66.457 -99.200 -91.000 TRP 13 1.040 -17.791 -9.235 69.291 -99.200 -91.000 TRP6 13 1.020 -16.800 -9.907 71.331 -99.200 -91.000 PHE 19 1.000 -20.432 -3.226 77.913 -99.200 -91.000 TRP 22 1.040 -6.739 -4.293 76.303 -99.200 -91.000 TRP6 22 1.020 -4.548 -4.925 76.916 -99.200 -91.000 TYR 48 0.840 -0.000 15.609 51.680 -99.200 -91.000 TYR 53 0.840 4.380 6.038 66.820 -99.200 -91.000 TRP 75 1.040 5.187 6.030 51.006 -99.200 -91.000 TRP6 75 1.020 6.605 7.368 52.365 -99.200 -91.000 TRP 82 1.040 1.648 -2.671 76.485 -99.200 -91.000 TRP6 82 1.020 0.524 -1.912 78.430 -99.200 -91.000 HIS 88 0.900 -9.028 -6.257 80.038 -99.200 -91.000 TYR 89 0.840 -16.125 -1.731 78.498 -99.200 -91.000 PHE 104 1.000 -23.338 -4.902 86.640 -99.200 -91.000 PHE 109 1.000 -24.839 0.224 80.428 -99.200 -91.000 TYR 112 0.840 -19.133 -1.372 86.686 -99.200 -91.000 PHE 116 1.000 -9.732 10.347 84.962 -99.200 -91.000 PHE 129 1.000 -16.249 -13.851 75.563 -99.200 -91.000 TYR 137 0.840 -1.600 -7.825 74.238 -99.200 -91.000 TYR 139 0.840 8.886 -11.486 72.330 -99.200 -91.000 TYR 161 0.840 4.376 3.555 72.035 -99.200 -91.000 TRP 162 1.040 2.406 12.236 74.684 -99.200 -91.000 TRP6 162 1.020 1.858 13.042 72.525 -99.200 -91.000 HIS 181 0.900 -8.457 0.441 69.671 -99.200 -91.000 HIS 191 0.900 -0.432 14.600 78.680 -99.200 -91.000 PHE 213 1.000 -5.292 17.434 69.546 -99.200 -91.000 TYR 226 0.840 -6.803 21.464 61.843 -99.200 -91.000 TYR 227 0.840 -13.062 15.872 65.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5pgmB1 PRO 1 HA 0.03 -0.03 0.16 -0.51 4.44 4.09 5pgmB1 PRO 1 HB2 0.03 -0.09 -0.13 -0.04 2.28 2.05 5pgmB1 PRO 1 HB3 0.00 0.27 0.07 -0.04 2.02 2.32 5pgmB1 PRO 1 HG2 0.03 -0.10 -0.20 -0.04 2.03 1.72 5pgmB1 PRO 1 HG3 -0.01 -0.02 -0.19 -0.04 2.03 1.77 5pgmB1 PRO 1 HD2 0.02 -0.09 -0.28 -0.04 3.68 3.30 5pgmB1 PRO 1 HD3 0.01 -0.01 -0.06 -0.04 3.65 3.55 5pgmB1 LYS 2 H 0.05 0.28 0.13 -0.55 8.42 8.32 5pgmB1 LYS 2 HA 0.07 0.28 1.02 -0.75 4.32 4.93 5pgmB1 LYS 2 HB2 0.05 0.03 -0.07 -0.04 1.87 1.84 5pgmB1 LYS 2 HB3 0.05 -0.06 0.05 -0.04 1.79 1.79 5pgmB1 LYS 2 HG2 0.03 -0.02 -0.37 -0.04 1.46 1.06 5pgmB1 LYS 2 HG3 0.03 0.04 -0.09 -0.04 1.46 1.40 5pgmB1 LYS 2 HD2 0.04 -0.04 -0.11 -0.04 1.69 1.54 5pgmB1 LYS 2 HD3 0.01 -0.01 -0.15 -0.04 1.68 1.49 5pgmB1 LYS 2 HE2 0.08 0.00 -0.08 -0.04 2.99 2.95 5pgmB1 LYS 2 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.95 5pgmB1 LEU 3 H 0.08 0.74 0.34 -0.55 8.37 8.99 5pgmB1 LEU 3 HA 0.08 0.24 0.94 -0.75 4.35 4.86 5pgmB1 LEU 3 HB2 0.14 0.00 -0.14 -0.04 1.64 1.61 5pgmB1 LEU 3 HB3 0.13 0.02 0.07 -0.04 1.64 1.83 5pgmB1 LEU 3 HG 0.06 -0.01 -0.33 -0.04 1.64 1.33 5pgmB1 LEU 3 HD13 0.17 0.02 -0.10 -0.04 0.93 0.98 5pgmB1 LEU 3 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 5pgmB1 VAL 4 H 0.05 0.66 0.38 -0.55 8.24 8.78 5pgmB1 VAL 4 HA 0.00 0.29 1.04 -0.75 4.13 4.70 5pgmB1 VAL 4 HB 0.01 -0.11 -0.08 -0.04 2.12 1.90 5pgmB1 VAL 4 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 5pgmB1 VAL 4 HG23 0.00 0.07 -0.19 -0.04 0.95 0.79 5pgmB1 LEU 5 H 0.02 0.72 0.37 -0.55 8.37 8.94 5pgmB1 LEU 5 HA 0.02 0.19 0.93 -0.75 4.35 4.74 5pgmB1 LEU 5 HB2 0.05 -0.00 0.14 -0.04 1.64 1.79 5pgmB1 LEU 5 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 5pgmB1 LEU 5 HG 0.09 0.09 -0.11 -0.04 1.64 1.67 5pgmB1 LEU 5 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 5pgmB1 LEU 5 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.62 5pgmB1 VAL 6 H 0.01 0.67 0.35 -0.55 8.24 8.72 5pgmB1 VAL 6 HA 0.03 0.23 0.86 -0.75 4.13 4.50 5pgmB1 VAL 6 HB 0.01 -0.04 0.07 -0.04 2.12 2.13 5pgmB1 VAL 6 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 5pgmB1 VAL 6 HG23 0.01 0.01 -0.28 -0.04 0.95 0.66 5pgmB1 ARG 7 H 0.02 0.30 0.01 -0.55 8.46 8.23 5pgmB1 ARG 7 HA -0.09 0.15 0.72 -0.75 4.34 4.37 5pgmB1 ARG 7 HB2 -0.02 0.02 -0.11 -0.04 1.90 1.74 5pgmB1 ARG 7 HB3 -0.03 0.10 -0.00 -0.04 1.80 1.83 5pgmB1 ARG 7 HG2 -0.30 0.19 -0.09 -0.04 1.67 1.44 5pgmB1 ARG 7 HG3 -0.16 -0.20 -0.11 -0.04 1.67 1.16 5pgmB1 ARG 7 HD2 -0.03 0.08 -0.13 -0.04 3.22 3.10 5pgmB1 ARG 7 HD3 -0.05 0.01 -0.28 -0.04 3.22 2.85 5pgmB1 HIS 8 H -0.18 0.27 0.23 -0.55 8.41 8.17 5pgmB1 HIS 8 HA -0.02 0.05 0.47 -0.75 4.63 4.38 5pgmB1 HIS 8 HB2 -0.02 0.01 0.06 -0.04 3.26 3.27 5pgmB1 HIS 8 HB3 -0.09 0.04 0.09 -0.04 3.20 3.20 5pgmB1 HIS 8 HD2 -0.49 0.20 -0.02 -0.04 6.97 6.61 5pgmB1 HIS 8 HE1 0.12 -0.10 -0.03 -0.04 7.75 7.70 5pgmB1 GLY 9 H 0.12 0.11 0.16 -0.55 8.43 8.26 5pgmB1 GLY 9 HA2 0.04 0.15 0.50 -0.51 4.01 4.18 5pgmB1 GLY 9 HA3 0.06 0.02 0.38 -0.51 4.01 3.96 5pgmB1 GLN 10 H 0.07 0.13 0.11 -0.55 8.47 8.23 5pgmB1 GLN 10 HA 0.15 0.14 0.32 -0.75 4.36 4.21 5pgmB1 GLN 10 HB2 0.09 0.00 0.16 -0.04 2.15 2.36 5pgmB1 GLN 10 HB3 0.07 0.10 0.12 -0.04 2.02 2.27 5pgmB1 GLN 10 HG2 0.05 0.02 0.06 -0.04 2.40 2.49 5pgmB1 GLN 10 HG3 0.06 -0.14 -0.03 -0.04 2.39 2.23 5pgmB1 GLN 10 HE21 0.03 0.09 -0.06 -0.04 6.97 6.99 5pgmB1 GLN 10 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 5pgmB1 SER 11 H 0.14 0.11 0.24 -0.55 8.46 8.41 5pgmB1 SER 11 HA 0.04 0.11 0.93 -0.75 4.49 4.81 5pgmB1 SER 11 HB2 -0.01 0.20 -0.02 -0.04 3.95 4.08 5pgmB1 SER 11 HB3 0.08 0.11 0.08 -0.04 3.93 4.16 5pgmB1 GLU 12 H 0.04 0.81 0.16 -0.55 8.60 9.06 5pgmB1 GLU 12 HA 0.10 0.03 0.28 -0.75 4.29 3.94 5pgmB1 GLU 12 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 5pgmB1 GLU 12 HB3 0.17 0.06 -0.02 -0.04 1.99 2.16 5pgmB1 GLU 12 HG2 0.06 -0.08 -0.04 -0.04 2.34 2.24 5pgmB1 GLU 12 HG3 0.03 0.15 -0.32 -0.04 2.34 2.15 5pgmB1 TRP 13 H 0.26 0.07 -0.26 -0.55 7.97 7.49 5pgmB1 TRP 13 HA -0.01 0.17 0.52 -0.75 4.62 4.55 5pgmB1 TRP 13 HB2 0.02 -0.08 0.01 -0.04 3.23 3.13 5pgmB1 TRP 13 HB3 -0.01 0.20 -0.13 -0.04 3.23 3.24 5pgmB1 TRP 13 HD1 0.00 -0.06 -0.32 -0.04 7.22 6.80 5pgmB1 TRP 13 HE1 0.03 0.04 -0.07 -0.04 10.20 10.16 5pgmB1 TRP 13 HE3 -0.02 -0.01 -0.35 -0.04 7.59 7.16 5pgmB1 TRP 13 HZ2 0.11 0.04 -0.05 -0.04 7.44 7.50 5pgmB1 TRP 13 HZ3 -0.14 0.07 0.08 -0.04 7.13 7.10 5pgmB1 TRP 13 HH2 -0.12 0.07 -0.05 -0.04 7.19 7.05 5pgmB1 ASN 14 H 0.20 0.06 -0.21 -0.55 8.53 8.04 5pgmB1 ASN 14 HA 0.09 0.13 0.38 -0.75 4.76 4.61 5pgmB1 ASN 14 HB2 0.14 -0.10 0.19 -0.04 2.88 3.06 5pgmB1 ASN 14 HB3 0.10 0.04 0.19 -0.04 2.79 3.08 5pgmB1 ASN 14 HD21 0.07 0.08 0.03 -0.04 7.03 7.17 5pgmB1 ASN 14 HD22 0.12 -0.05 0.06 -0.04 7.74 7.83 5pgmB1 GLU 15 H 0.09 0.30 -0.23 -0.55 8.60 8.22 5pgmB1 GLU 15 HA 0.03 0.04 0.31 -0.75 4.29 3.91 5pgmB1 GLU 15 HB2 0.07 0.20 0.05 -0.04 2.09 2.36 5pgmB1 GLU 15 HB3 0.03 0.03 -0.06 -0.04 1.99 1.95 5pgmB1 GLU 15 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 5pgmB1 GLU 15 HG3 0.06 0.02 -0.05 -0.04 2.34 2.34 5pgmB1 LYS 16 H 0.05 0.18 -0.42 -0.55 8.42 7.67 5pgmB1 LYS 16 HA -0.04 0.14 0.75 -0.75 4.32 4.41 5pgmB1 LYS 16 HB2 -0.13 -0.02 0.04 -0.04 1.87 1.72 5pgmB1 LYS 16 HB3 -0.14 -0.02 0.15 -0.04 1.79 1.74 5pgmB1 LYS 16 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 5pgmB1 LYS 16 HG3 0.07 0.15 0.05 -0.04 1.46 1.69 5pgmB1 LYS 16 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.50 5pgmB1 LYS 16 HD3 -0.08 0.01 0.00 -0.04 1.68 1.57 5pgmB1 LYS 16 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 5pgmB1 LYS 16 HE3 0.17 -0.05 -0.06 -0.04 2.99 3.01 5pgmB1 ASN 17 H -0.04 0.48 -0.45 -0.55 8.53 7.97 5pgmB1 ASN 17 HA -0.11 0.08 0.36 -0.75 4.76 4.34 5pgmB1 ASN 17 HB2 -0.09 0.06 -0.27 -0.04 2.88 2.54 5pgmB1 ASN 17 HB3 -0.15 -0.03 0.19 -0.04 2.79 2.76 5pgmB1 ASN 17 HD21 -0.10 0.05 0.03 -0.04 7.03 6.98 5pgmB1 ASN 17 HD22 -0.12 -0.08 0.12 -0.04 7.74 7.62 5pgmB1 LEU 18 H -0.15 0.51 -0.09 -0.55 8.37 8.10 5pgmB1 LEU 18 HA -0.37 0.27 0.89 -0.75 4.35 4.38 5pgmB1 LEU 18 HB2 -0.89 -0.15 -0.05 -0.04 1.64 0.50 5pgmB1 LEU 18 HB3 -0.90 0.03 -0.11 -0.04 1.64 0.62 5pgmB1 LEU 18 HG -0.55 0.07 -0.23 -0.04 1.64 0.89 5pgmB1 LEU 18 HD13 -1.39 -0.01 -0.07 -0.04 0.93 -0.57 5pgmB1 LEU 18 HD23 -0.40 0.03 -0.24 -0.04 0.89 0.24 5pgmB1 PHE 19 H -0.17 0.61 0.19 -0.55 8.34 8.42 5pgmB1 PHE 19 HA -0.13 0.00 0.53 -0.75 4.62 4.27 5pgmB1 PHE 19 HB2 -0.24 0.33 0.20 -0.04 3.15 3.39 5pgmB1 PHE 19 HB3 -0.57 -0.09 -0.17 -0.04 3.06 2.20 5pgmB1 PHE 19 HD2 -0.39 0.02 -0.01 -0.04 7.28 6.86 5pgmB1 PHE 19 HE2 -0.05 0.00 -0.05 -0.04 7.38 7.24 5pgmB1 PHE 19 HZ -0.14 0.01 -0.04 -0.04 7.32 7.11 5pgmB1 THR 20 H 0.31 0.09 0.15 -0.55 8.28 8.27 5pgmB1 THR 20 HA 0.52 0.19 0.81 -0.75 4.39 5.15 5pgmB1 THR 20 HB 0.24 -0.08 0.20 -0.04 4.32 4.64 5pgmB1 THR 20 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 5pgmB1 GLY 21 H 0.32 0.07 0.13 -0.55 8.43 8.41 5pgmB1 GLY 21 HA2 0.23 0.28 0.36 -0.51 4.01 4.37 5pgmB1 GLY 21 HA3 0.18 -0.14 0.52 -0.51 4.01 4.06 5pgmB1 TRP 22 H 0.06 0.10 0.24 -0.55 7.97 7.81 5pgmB1 TRP 22 HA -0.06 0.11 0.59 -0.75 4.62 4.52 5pgmB1 TRP 22 HB2 -0.23 0.01 0.09 -0.04 3.23 3.06 5pgmB1 TRP 22 HB3 0.01 0.01 0.10 -0.04 3.23 3.31 5pgmB1 TRP 22 HD1 -0.06 -0.08 -0.59 -0.04 7.22 6.45 5pgmB1 TRP 22 HE1 0.06 0.26 -0.09 -0.04 10.20 10.39 5pgmB1 TRP 22 HE3 -0.18 -0.02 0.00 -0.04 7.59 7.35 5pgmB1 TRP 22 HZ2 0.32 0.07 -0.01 -0.04 7.44 7.78 5pgmB1 TRP 22 HZ3 -1.10 0.01 -0.00 -0.04 7.13 6.00 5pgmB1 TRP 22 HH2 -0.34 0.01 0.01 -0.04 7.19 6.83 5pgmB1 VAL 23 H 0.10 0.38 -0.30 -0.55 8.24 7.87 5pgmB1 VAL 23 HA 0.05 0.10 0.43 -0.75 4.13 3.96 5pgmB1 VAL 23 HB -0.31 -0.13 0.05 -0.04 2.12 1.69 5pgmB1 VAL 23 HG13 -0.25 0.01 -0.09 -0.04 0.97 0.60 5pgmB1 VAL 23 HG23 0.25 0.10 0.07 -0.04 0.95 1.33 5pgmB1 ASP 24 H -0.06 0.21 0.10 -0.55 8.40 8.11 5pgmB1 ASP 24 HA -0.10 0.04 0.59 -0.75 4.63 4.41 5pgmB1 ASP 24 HB2 -0.03 0.11 0.15 -0.04 2.71 2.89 5pgmB1 ASP 24 HB3 -0.07 0.04 0.23 -0.04 2.70 2.85 5pgmB1 VAL 25 H -0.25 0.50 -0.17 -0.55 8.24 7.76 5pgmB1 VAL 25 HA -0.38 0.12 0.51 -0.75 4.13 3.63 5pgmB1 VAL 25 HB -0.30 -0.03 0.02 -0.04 2.12 1.77 5pgmB1 VAL 25 HG13 -0.39 0.01 -0.00 -0.04 0.97 0.54 5pgmB1 VAL 25 HG23 -1.39 0.04 -0.14 -0.04 0.95 -0.58 5pgmB1 LYS 26 H -0.16 0.14 0.17 -0.55 8.42 8.02 5pgmB1 LYS 26 HA -0.08 0.04 0.45 -0.75 4.32 3.98 5pgmB1 LYS 26 HB2 -0.06 0.04 0.15 -0.04 1.87 1.97 5pgmB1 LYS 26 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.76 5pgmB1 LYS 26 HG2 -0.03 0.02 0.09 -0.04 1.46 1.50 5pgmB1 LYS 26 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 5pgmB1 LYS 26 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 5pgmB1 LYS 26 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 5pgmB1 LYS 26 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 5pgmB1 LYS 26 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 5pgmB1 LEU 27 H -0.05 0.14 0.14 -0.55 8.37 8.05 5pgmB1 LEU 27 HA -0.02 0.05 0.64 -0.75 4.35 4.27 5pgmB1 LEU 27 HB2 -0.05 -0.02 0.15 -0.04 1.64 1.67 5pgmB1 LEU 27 HB3 -0.02 0.02 0.04 -0.04 1.64 1.65 5pgmB1 LEU 27 HG 0.02 -0.07 -0.11 -0.04 1.64 1.44 5pgmB1 LEU 27 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 5pgmB1 LEU 27 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.72 5pgmB1 SER 28 H 0.04 0.57 0.31 -0.55 8.46 8.83 5pgmB1 SER 28 HA 0.03 0.20 0.64 -0.75 4.49 4.61 5pgmB1 SER 28 HB2 0.04 0.02 0.03 -0.04 3.95 4.01 5pgmB1 SER 28 HB3 0.05 0.04 -0.35 -0.04 3.93 3.63 5pgmB1 ALA 29 H 0.02 0.21 0.13 -0.55 8.40 8.22 5pgmB1 ALA 29 HA 0.02 0.12 0.37 -0.75 4.34 4.09 5pgmB1 ALA 29 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 5pgmB1 LYS 30 H 0.02 0.08 -0.22 -0.55 8.42 7.76 5pgmB1 LYS 30 HA 0.02 0.15 0.51 -0.75 4.32 4.24 5pgmB1 LYS 30 HB2 0.02 0.09 0.08 -0.04 1.87 2.01 5pgmB1 LYS 30 HB3 0.02 0.02 0.06 -0.04 1.79 1.85 5pgmB1 LYS 30 HG2 0.03 -0.08 -0.04 -0.04 1.46 1.33 5pgmB1 LYS 30 HG3 0.03 -0.02 -0.29 -0.04 1.46 1.14 5pgmB1 LYS 30 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 5pgmB1 LYS 30 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 5pgmB1 LYS 30 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 5pgmB1 LYS 30 HE3 0.01 0.06 -0.01 -0.04 2.99 3.02 5pgmB1 GLY 31 H 0.03 0.14 -0.29 -0.55 8.43 7.76 5pgmB1 GLY 31 HA2 0.05 -0.05 0.49 -0.51 4.01 3.98 5pgmB1 GLY 31 HA3 0.05 0.16 0.26 -0.51 4.01 3.97 5pgmB1 GLN 32 H 0.02 0.54 -0.21 -0.55 8.47 8.27 5pgmB1 GLN 32 HA 0.01 0.02 0.40 -0.75 4.36 4.04 5pgmB1 GLN 32 HB2 0.01 0.20 0.11 -0.04 2.15 2.44 5pgmB1 GLN 32 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 5pgmB1 GLN 32 HG2 0.00 -0.10 -0.09 -0.04 2.40 2.17 5pgmB1 GLN 32 HG3 0.01 0.23 -0.17 -0.04 2.39 2.43 5pgmB1 GLN 32 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 5pgmB1 GLN 32 HE22 0.01 -0.01 -0.31 -0.04 7.69 7.34 5pgmB1 GLN 33 H 0.02 0.26 -0.28 -0.55 8.47 7.93 5pgmB1 GLN 33 HA 0.01 0.08 0.43 -0.75 4.36 4.13 5pgmB1 GLN 33 HB2 0.01 0.08 0.12 -0.04 2.15 2.32 5pgmB1 GLN 33 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 5pgmB1 GLN 33 HG2 0.01 0.01 0.01 -0.04 2.40 2.40 5pgmB1 GLN 33 HG3 0.01 0.05 0.04 -0.04 2.39 2.46 5pgmB1 GLN 33 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 5pgmB1 GLN 33 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 5pgmB1 GLU 34 H 0.02 0.35 -0.18 -0.55 8.60 8.25 5pgmB1 GLU 34 HA 0.01 0.12 0.54 -0.75 4.29 4.21 5pgmB1 GLU 34 HB2 0.03 0.01 0.15 -0.04 2.09 2.23 5pgmB1 GLU 34 HB3 0.02 0.04 0.01 -0.04 1.99 2.01 5pgmB1 GLU 34 HG2 0.01 0.02 0.02 -0.04 2.34 2.36 5pgmB1 GLU 34 HG3 0.02 0.39 0.16 -0.04 2.34 2.87 5pgmB1 ALA 35 H 0.02 0.43 -0.18 -0.55 8.40 8.12 5pgmB1 ALA 35 HA 0.02 0.03 0.46 -0.75 4.34 4.09 5pgmB1 ALA 35 HB3 0.01 0.06 0.18 -0.04 1.41 1.62 5pgmB1 ALA 36 H 0.01 0.43 -0.18 -0.55 8.40 8.12 5pgmB1 ALA 36 HA 0.01 0.02 0.26 -0.75 4.34 3.88 5pgmB1 ALA 36 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 5pgmB1 ARG 37 H 0.01 0.46 -0.20 -0.55 8.46 8.19 5pgmB1 ARG 37 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 5pgmB1 ARG 37 HB2 0.01 -0.03 0.15 -0.04 1.90 1.99 5pgmB1 ARG 37 HB3 0.01 0.12 0.22 -0.04 1.80 2.11 5pgmB1 ARG 37 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 5pgmB1 ARG 37 HG3 0.01 0.09 -0.12 -0.04 1.67 1.61 5pgmB1 ARG 37 HD2 0.01 -0.04 0.09 -0.04 3.22 3.24 5pgmB1 ARG 37 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 5pgmB1 ALA 38 H 0.01 0.42 -0.31 -0.55 8.40 7.97 5pgmB1 ALA 38 HA 0.02 0.06 0.43 -0.75 4.34 4.09 5pgmB1 ALA 38 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 5pgmB1 GLY 39 H 0.01 0.42 -0.11 -0.55 8.43 8.20 5pgmB1 GLY 39 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 5pgmB1 GLY 39 HA3 0.01 0.06 0.44 -0.51 4.01 4.01 5pgmB1 GLU 40 H 0.01 0.53 -0.01 -0.55 8.60 8.58 5pgmB1 GLU 40 HA 0.02 0.06 0.28 -0.75 4.29 3.89 5pgmB1 GLU 40 HB2 0.01 0.07 0.06 -0.04 2.09 2.20 5pgmB1 GLU 40 HB3 0.02 -0.04 0.06 -0.04 1.99 1.98 5pgmB1 GLU 40 HG2 0.01 0.42 0.11 -0.04 2.34 2.85 5pgmB1 GLU 40 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.21 5pgmB1 LEU 41 H 0.01 0.51 -0.34 -0.55 8.37 8.01 5pgmB1 LEU 41 HA 0.01 -0.01 0.50 -0.75 4.35 4.10 5pgmB1 LEU 41 HB2 0.02 0.28 0.21 -0.04 1.64 2.11 5pgmB1 LEU 41 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.57 5pgmB1 LEU 41 HG 0.03 -0.08 -0.11 -0.04 1.64 1.45 5pgmB1 LEU 41 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.86 5pgmB1 LEU 41 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 5pgmB1 LEU 42 H -0.00 0.46 -0.14 -0.55 8.37 8.14 5pgmB1 LEU 42 HA -0.05 -0.02 0.49 -0.75 4.35 4.01 5pgmB1 LEU 42 HB2 -0.01 0.16 0.28 -0.04 1.64 2.03 5pgmB1 LEU 42 HB3 -0.04 0.14 0.10 -0.04 1.64 1.79 5pgmB1 LEU 42 HG -0.01 0.15 0.01 -0.04 1.64 1.74 5pgmB1 LEU 42 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.73 5pgmB1 LEU 42 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 5pgmB1 LYS 43 H 0.00 0.50 0.00 -0.55 8.42 8.37 5pgmB1 LYS 43 HA 0.05 0.05 0.32 -0.75 4.32 3.99 5pgmB1 LYS 43 HB2 0.07 0.06 0.16 -0.04 1.87 2.12 5pgmB1 LYS 43 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 5pgmB1 LYS 43 HG2 0.05 -0.02 -0.21 -0.04 1.46 1.25 5pgmB1 LYS 43 HG3 0.10 -0.03 -0.02 -0.04 1.46 1.47 5pgmB1 LYS 43 HD2 0.05 0.19 0.06 -0.04 1.69 1.95 5pgmB1 LYS 43 HD3 0.04 -0.11 0.01 -0.04 1.68 1.58 5pgmB1 LYS 43 HE2 0.06 -0.09 -0.02 -0.04 2.99 2.91 5pgmB1 LYS 43 HE3 0.08 0.09 -0.03 -0.04 2.99 3.08 5pgmB1 GLU 44 H 0.00 0.54 -0.13 -0.55 8.60 8.48 5pgmB1 GLU 44 HA 0.02 -0.02 0.36 -0.75 4.29 3.89 5pgmB1 GLU 44 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 5pgmB1 GLU 44 HB3 0.00 0.02 0.21 -0.04 1.99 2.18 5pgmB1 GLU 44 HG2 0.01 0.03 -0.17 -0.04 2.34 2.16 5pgmB1 GLU 44 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 5pgmB1 LYS 45 H -0.04 0.52 -0.25 -0.55 8.42 8.09 5pgmB1 LYS 45 HA -0.02 0.07 0.65 -0.75 4.32 4.27 5pgmB1 LYS 45 HB2 -0.02 0.23 0.18 -0.04 1.87 2.22 5pgmB1 LYS 45 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 5pgmB1 LYS 45 HG2 0.01 -0.10 -0.02 -0.04 1.46 1.30 5pgmB1 LYS 45 HG3 0.03 -0.00 0.13 -0.04 1.46 1.58 5pgmB1 LYS 45 HD2 0.01 -0.04 0.07 -0.04 1.69 1.69 5pgmB1 LYS 45 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 5pgmB1 LYS 45 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 5pgmB1 LYS 45 HE3 0.02 0.23 0.11 -0.04 2.99 3.31 5pgmB1 LYS 46 H -0.13 0.32 -0.60 -0.55 8.42 7.45 5pgmB1 LYS 46 HA -0.71 0.06 0.24 -0.75 4.32 3.15 5pgmB1 LYS 46 HB2 -0.05 0.12 0.03 -0.04 1.87 1.93 5pgmB1 LYS 46 HB3 0.02 -0.10 0.16 -0.04 1.79 1.82 5pgmB1 LYS 46 HG2 0.16 0.00 0.01 -0.04 1.46 1.59 5pgmB1 LYS 46 HG3 0.01 0.14 -0.22 -0.04 1.46 1.35 5pgmB1 LYS 46 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.63 5pgmB1 LYS 46 HD3 0.10 -0.06 -0.00 -0.04 1.68 1.68 5pgmB1 LYS 46 HE2 0.10 0.03 0.01 -0.04 2.99 3.08 5pgmB1 LYS 46 HE3 0.05 -0.00 0.00 -0.04 2.99 3.00 5pgmB1 VAL 47 H -0.39 0.63 -0.08 -0.55 8.24 7.85 5pgmB1 VAL 47 HA -0.18 0.09 0.66 -0.75 4.13 3.95 5pgmB1 VAL 47 HB -0.11 -0.01 0.12 -0.04 2.12 2.08 5pgmB1 VAL 47 HG13 -0.05 -0.03 -0.24 -0.04 0.97 0.61 5pgmB1 VAL 47 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.71 5pgmB1 TYR 48 H -0.04 0.19 -0.07 -0.55 8.29 7.81 5pgmB1 TYR 48 HA -0.01 0.23 0.83 -0.75 4.56 4.85 5pgmB1 TYR 48 HB2 0.03 -0.04 0.09 -0.04 3.06 3.10 5pgmB1 TYR 48 HB3 0.02 0.05 -0.05 -0.04 2.98 2.96 5pgmB1 TYR 48 HD2 0.03 0.03 -0.11 -0.04 7.15 7.07 5pgmB1 TYR 48 HE2 0.03 0.02 -0.03 -0.04 6.85 6.84 5pgmB1 PRO 49 HA 0.00 0.05 0.29 -0.51 4.44 4.27 5pgmB1 PRO 49 HB2 -0.11 0.01 -0.14 -0.04 2.28 2.01 5pgmB1 PRO 49 HB3 -0.04 0.01 -0.09 -0.04 2.02 1.87 5pgmB1 PRO 49 HG2 -0.04 -0.01 -0.07 -0.04 2.03 1.87 5pgmB1 PRO 49 HG3 -0.02 0.01 -0.15 -0.04 2.03 1.82 5pgmB1 PRO 49 HD2 -0.02 0.08 0.10 -0.04 3.68 3.80 5pgmB1 PRO 49 HD3 -0.02 0.39 0.01 -0.04 3.65 3.99 5pgmB1 ASP 50 H -0.01 0.71 0.40 -0.55 8.40 8.96 5pgmB1 ASP 50 HA -0.08 0.12 0.63 -0.75 4.63 4.54 5pgmB1 ASP 50 HB2 0.02 -0.02 0.19 -0.04 2.71 2.86 5pgmB1 ASP 50 HB3 0.03 -0.02 0.12 -0.04 2.70 2.80 5pgmB1 VAL 51 H -0.05 0.29 0.19 -0.55 8.24 8.11 5pgmB1 VAL 51 HA -0.13 0.21 0.76 -0.75 4.13 4.21 5pgmB1 VAL 51 HB -0.05 0.07 -0.26 -0.04 2.12 1.84 5pgmB1 VAL 51 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 5pgmB1 VAL 51 HG23 -0.26 0.00 -0.10 -0.04 0.95 0.55 5pgmB1 LEU 52 H -0.20 0.77 0.30 -0.55 8.37 8.70 5pgmB1 LEU 52 HA -0.04 0.22 1.15 -0.75 4.35 4.92 5pgmB1 LEU 52 HB2 -0.10 0.02 -0.10 -0.04 1.64 1.43 5pgmB1 LEU 52 HB3 -0.12 0.11 0.05 -0.04 1.64 1.64 5pgmB1 LEU 52 HG -0.05 -0.06 -0.54 -0.04 1.64 0.96 5pgmB1 LEU 52 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 5pgmB1 LEU 52 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.63 5pgmB1 TYR 53 H 0.10 0.57 0.39 -0.55 8.29 8.81 5pgmB1 TYR 53 HA 0.06 0.32 1.07 -0.75 4.56 5.25 5pgmB1 TYR 53 HB2 0.07 0.04 0.15 -0.04 3.06 3.29 5pgmB1 TYR 53 HB3 0.13 -0.05 -0.06 -0.04 2.98 2.96 5pgmB1 TYR 53 HD2 0.16 0.03 -0.16 -0.04 7.15 7.14 5pgmB1 TYR 53 HE2 -0.02 -0.00 -0.15 -0.04 6.85 6.64 5pgmB1 THR 54 H 0.10 0.60 0.45 -0.55 8.28 8.89 5pgmB1 THR 54 HA 0.06 0.34 1.12 -0.75 4.39 5.15 5pgmB1 THR 54 HB 0.01 -0.13 0.11 -0.04 4.32 4.26 5pgmB1 THR 54 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 5pgmB1 SER 55 H 0.04 0.17 0.20 -0.55 8.46 8.31 5pgmB1 SER 55 HA -0.03 0.34 0.55 -0.75 4.49 4.59 5pgmB1 SER 55 HB2 0.03 -0.09 -0.06 -0.04 3.95 3.80 5pgmB1 SER 55 HB3 0.19 0.21 -0.05 -0.04 3.93 4.24 5pgmB1 LYS 56 H -0.06 0.15 0.04 -0.55 8.42 8.00 5pgmB1 LYS 56 HA -0.04 0.27 0.77 -0.75 4.32 4.57 5pgmB1 LYS 56 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.79 5pgmB1 LYS 56 HB3 -0.15 0.03 0.12 -0.04 1.79 1.75 5pgmB1 LYS 56 HG2 0.02 -0.09 -0.52 -0.04 1.46 0.83 5pgmB1 LYS 56 HG3 0.13 -0.01 -0.12 -0.04 1.46 1.41 5pgmB1 LYS 56 HD2 -0.11 0.03 0.00 -0.04 1.69 1.57 5pgmB1 LYS 56 HD3 -0.02 0.03 -0.11 -0.04 1.68 1.53 5pgmB1 LYS 56 HE2 0.05 0.08 -0.16 -0.04 2.99 2.91 5pgmB1 LYS 56 HE3 0.12 -0.17 -0.11 -0.04 2.99 2.79 5pgmB1 LEU 57 H 0.03 0.01 -0.35 -0.55 8.37 7.51 5pgmB1 LEU 57 HA -0.06 0.22 0.81 -0.75 4.35 4.57 5pgmB1 LEU 57 HB2 0.20 -0.05 0.10 -0.04 1.64 1.84 5pgmB1 LEU 57 HB3 0.00 0.01 0.03 -0.04 1.64 1.65 5pgmB1 LEU 57 HG -0.23 -0.13 -0.08 -0.04 1.64 1.15 5pgmB1 LEU 57 HD13 -0.50 0.02 0.06 -0.04 0.93 0.46 5pgmB1 LEU 57 HD23 -0.11 0.07 -0.13 -0.04 0.89 0.68 5pgmB1 SER 58 H -0.06 0.27 0.11 -0.55 8.46 8.24 5pgmB1 SER 58 HA -0.05 0.09 0.34 -0.75 4.49 4.12 5pgmB1 SER 58 HB2 -0.07 0.05 -0.02 -0.04 3.95 3.86 5pgmB1 SER 58 HB3 -0.06 0.00 -0.00 -0.04 3.93 3.83 5pgmB1 ARG 59 H -0.10 0.21 -0.21 -0.55 8.46 7.80 5pgmB1 ARG 59 HA -0.13 -0.02 0.33 -0.75 4.34 3.77 5pgmB1 ARG 59 HB2 -0.36 -0.00 -0.02 -0.04 1.90 1.47 5pgmB1 ARG 59 HB3 -0.20 0.25 0.02 -0.04 1.80 1.84 5pgmB1 ARG 59 HG2 -0.13 -0.12 -0.06 -0.04 1.67 1.33 5pgmB1 ARG 59 HG3 -1.27 0.05 -0.25 -0.04 1.67 0.17 5pgmB1 ARG 59 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.05 5pgmB1 ARG 59 HD3 -0.22 -0.05 -0.05 -0.04 3.22 2.86 5pgmB1 ALA 60 H -0.10 0.25 -0.29 -0.55 8.40 7.72 5pgmB1 ALA 60 HA -0.08 0.11 0.65 -0.75 4.34 4.26 5pgmB1 ALA 60 HB3 -0.24 0.05 -0.03 -0.04 1.41 1.15 5pgmB1 ILE 61 H -0.04 0.31 -0.11 -0.55 8.25 7.85 5pgmB1 ILE 61 HA -0.02 0.11 0.48 -0.75 4.18 3.99 5pgmB1 ILE 61 HB -0.03 -0.03 0.11 -0.04 1.89 1.89 5pgmB1 ILE 61 HG12 -0.02 0.06 -0.08 -0.04 1.49 1.42 5pgmB1 ILE 61 HG13 -0.01 -0.02 -0.17 -0.04 1.21 0.96 5pgmB1 ILE 61 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.73 5pgmB1 ILE 61 HD13 -0.03 -0.01 -0.31 -0.04 0.88 0.49 5pgmB1 GLN 62 H -0.04 0.80 0.07 -0.55 8.47 8.75 5pgmB1 GLN 62 HA -0.02 0.05 0.35 -0.75 4.36 3.99 5pgmB1 GLN 62 HB2 -0.03 0.00 0.07 -0.04 2.15 2.15 5pgmB1 GLN 62 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 5pgmB1 GLN 62 HG2 -0.02 -0.01 -0.16 -0.04 2.40 2.17 5pgmB1 GLN 62 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.37 5pgmB1 GLN 62 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 5pgmB1 GLN 62 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 5pgmB1 THR 63 H -0.03 0.26 -0.51 -0.55 8.28 7.45 5pgmB1 THR 63 HA 0.00 -0.04 0.38 -0.75 4.39 3.98 5pgmB1 THR 63 HB 0.00 0.18 0.13 -0.04 4.32 4.60 5pgmB1 THR 63 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 5pgmB1 ALA 64 H -0.02 0.46 -0.18 -0.55 8.40 8.12 5pgmB1 ALA 64 HA -0.01 0.03 0.42 -0.75 4.34 4.03 5pgmB1 ALA 64 HB3 -0.02 0.04 0.08 -0.04 1.41 1.46 5pgmB1 ASN 65 H -0.02 0.52 -0.18 -0.55 8.53 8.30 5pgmB1 ASN 65 HA -0.02 0.07 0.28 -0.75 4.76 4.34 5pgmB1 ASN 65 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 5pgmB1 ASN 65 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.66 5pgmB1 ASN 65 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.85 5pgmB1 ASN 65 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.52 5pgmB1 ILE 66 H -0.01 0.52 -0.15 -0.55 8.25 8.06 5pgmB1 ILE 66 HA 0.00 0.05 0.54 -0.75 4.18 4.02 5pgmB1 ILE 66 HB 0.00 0.05 0.15 -0.04 1.89 2.04 5pgmB1 ILE 66 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 5pgmB1 ILE 66 HG13 -0.00 0.09 0.07 -0.04 1.21 1.32 5pgmB1 ILE 66 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 5pgmB1 ILE 66 HD13 0.00 -0.02 0.00 -0.04 0.88 0.82 5pgmB1 ALA 67 H -0.00 0.66 -0.06 -0.55 8.40 8.45 5pgmB1 ALA 67 HA 0.00 -0.02 0.29 -0.75 4.34 3.86 5pgmB1 ALA 67 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 5pgmB1 LEU 68 H -0.02 0.69 -0.25 -0.55 8.37 8.25 5pgmB1 LEU 68 HA -0.04 0.09 0.46 -0.75 4.35 4.10 5pgmB1 LEU 68 HB2 -0.05 0.09 -0.02 -0.04 1.64 1.63 5pgmB1 LEU 68 HB3 -0.09 -0.07 -0.32 -0.04 1.64 1.12 5pgmB1 LEU 68 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 5pgmB1 LEU 68 HD13 -0.09 -0.00 -0.17 -0.04 0.93 0.63 5pgmB1 LEU 68 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 5pgmB1 GLU 69 H -0.01 0.41 -0.30 -0.55 8.60 8.15 5pgmB1 GLU 69 HA 0.02 -0.02 0.50 -0.75 4.29 4.03 5pgmB1 GLU 69 HB2 0.01 0.15 0.20 -0.04 2.09 2.40 5pgmB1 GLU 69 HB3 0.01 0.07 0.21 -0.04 1.99 2.24 5pgmB1 GLU 69 HG2 0.02 -0.04 0.08 -0.04 2.34 2.36 5pgmB1 GLU 69 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 5pgmB1 LYS 70 H 0.01 0.49 -0.05 -0.55 8.42 8.32 5pgmB1 LYS 70 HA 0.02 0.02 0.34 -0.75 4.32 3.95 5pgmB1 LYS 70 HB2 0.01 0.02 0.09 -0.04 1.87 1.95 5pgmB1 LYS 70 HB3 0.02 -0.02 0.03 -0.04 1.79 1.77 5pgmB1 LYS 70 HG2 0.01 0.13 0.10 -0.04 1.46 1.67 5pgmB1 LYS 70 HG3 0.01 -0.04 0.12 -0.04 1.46 1.51 5pgmB1 LYS 70 HD2 0.02 0.00 0.03 -0.04 1.69 1.69 5pgmB1 LYS 70 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 5pgmB1 LYS 70 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 5pgmB1 LYS 70 HE3 0.01 -0.05 0.01 -0.04 2.99 2.93 5pgmB1 ALA 71 H 0.01 0.25 -0.48 -0.55 8.40 7.63 5pgmB1 ALA 71 HA 0.04 0.08 0.59 -0.75 4.34 4.30 5pgmB1 ALA 71 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 5pgmB1 ASP 72 H 0.03 0.28 -0.53 -0.55 8.40 7.63 5pgmB1 ASP 72 HA 0.07 -0.01 0.36 -0.75 4.63 4.29 5pgmB1 ASP 72 HB2 0.09 0.26 0.02 -0.04 2.71 3.04 5pgmB1 ASP 72 HB3 0.11 -0.11 0.23 -0.04 2.70 2.89 5pgmB1 ARG 73 H -0.03 0.59 -0.04 -0.55 8.46 8.43 5pgmB1 ARG 73 HA -0.26 0.17 0.80 -0.75 4.34 4.29 5pgmB1 ARG 73 HB2 -0.17 -0.03 -0.00 -0.04 1.90 1.66 5pgmB1 ARG 73 HB3 -0.52 0.00 0.16 -0.04 1.80 1.40 5pgmB1 ARG 73 HG2 0.01 0.07 -0.11 -0.04 1.67 1.60 5pgmB1 ARG 73 HG3 0.04 0.14 -0.33 -0.04 1.67 1.47 5pgmB1 ARG 73 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 5pgmB1 ARG 73 HD3 -0.23 0.13 -0.01 -0.04 3.22 3.07 5pgmB1 LEU 74 H 0.00 0.17 -0.14 -0.55 8.37 7.87 5pgmB1 LEU 74 HA -0.08 0.07 0.27 -0.75 4.35 3.86 5pgmB1 LEU 74 HB2 0.08 -0.01 -0.02 -0.04 1.64 1.65 5pgmB1 LEU 74 HB3 0.04 0.02 -0.08 -0.04 1.64 1.58 5pgmB1 LEU 74 HG 0.01 0.01 -0.20 -0.04 1.64 1.42 5pgmB1 LEU 74 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 5pgmB1 LEU 74 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.85 5pgmB1 TRP 75 H -0.08 0.04 -0.53 -0.55 7.97 6.85 5pgmB1 TRP 75 HA -0.01 0.10 0.53 -0.75 4.62 4.49 5pgmB1 TRP 75 HB2 -0.01 -0.00 0.02 -0.04 3.23 3.21 5pgmB1 TRP 75 HB3 -0.00 -0.06 -0.01 -0.04 3.23 3.12 5pgmB1 TRP 75 HD1 0.00 -0.06 -0.07 -0.04 7.22 7.06 5pgmB1 TRP 75 HE1 -0.01 0.12 0.05 -0.04 10.20 10.32 5pgmB1 TRP 75 HE3 -0.01 -0.02 -0.45 -0.04 7.59 7.07 5pgmB1 TRP 75 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.39 5pgmB1 TRP 75 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 5pgmB1 TRP 75 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 5pgmB1 ILE 76 H -0.60 0.26 -0.36 -0.55 8.25 7.00 5pgmB1 ILE 76 HA -0.12 0.08 0.39 -0.75 4.18 3.78 5pgmB1 ILE 76 HB -0.31 0.13 -0.12 -0.04 1.89 1.55 5pgmB1 ILE 76 HG12 -0.37 0.22 -0.02 -0.04 1.49 1.28 5pgmB1 ILE 76 HG13 -0.21 -0.05 -0.26 -0.04 1.21 0.64 5pgmB1 ILE 76 HG23 -1.30 0.03 -0.02 -0.04 0.93 -0.40 5pgmB1 ILE 76 HD13 -0.23 -0.03 -0.33 -0.04 0.88 0.25 5pgmB1 PRO 77 HA -0.01 0.03 0.53 -0.51 4.44 4.49 5pgmB1 PRO 77 HB2 -0.08 -0.05 0.05 -0.04 2.28 2.15 5pgmB1 PRO 77 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.05 5pgmB1 PRO 77 HG2 0.02 0.04 0.14 -0.04 2.03 2.19 5pgmB1 PRO 77 HG3 0.07 0.02 0.14 -0.04 2.03 2.22 5pgmB1 PRO 77 HD2 -0.08 0.28 0.42 -0.04 3.68 4.26 5pgmB1 PRO 77 HD3 0.06 0.12 0.29 -0.04 3.65 4.07 5pgmB1 VAL 78 H -0.06 0.19 0.21 -0.55 8.24 8.03 5pgmB1 VAL 78 HA -0.17 0.37 1.07 -0.75 4.13 4.65 5pgmB1 VAL 78 HB -0.08 0.05 -0.09 -0.04 2.12 1.95 5pgmB1 VAL 78 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.89 5pgmB1 VAL 78 HG23 -0.04 -0.03 -0.27 -0.04 0.95 0.56 5pgmB1 ASN 79 H -0.23 0.68 0.40 -0.55 8.53 8.83 5pgmB1 ASN 79 HA -0.00 0.11 0.85 -0.75 4.76 4.96 5pgmB1 ASN 79 HB2 -0.26 -0.01 0.06 -0.04 2.88 2.63 5pgmB1 ASN 79 HB3 0.17 -0.02 0.02 -0.04 2.79 2.92 5pgmB1 ASN 79 HD21 -0.05 0.01 -0.12 -0.04 7.03 6.82 5pgmB1 ASN 79 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 5pgmB1 ARG 80 H 0.07 0.24 0.19 -0.55 8.46 8.40 5pgmB1 ARG 80 HA 0.06 0.31 0.98 -0.75 4.34 4.94 5pgmB1 ARG 80 HB2 0.02 -0.04 -0.08 -0.04 1.90 1.76 5pgmB1 ARG 80 HB3 0.01 0.15 -0.13 -0.04 1.80 1.78 5pgmB1 ARG 80 HG2 0.01 -0.02 -0.48 -0.04 1.67 1.13 5pgmB1 ARG 80 HG3 0.01 0.02 -0.07 -0.04 1.67 1.60 5pgmB1 ARG 80 HD2 -0.01 0.00 -0.09 -0.04 3.22 3.09 5pgmB1 ARG 80 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 5pgmB1 SER 81 H -0.07 0.63 0.27 -0.55 8.46 8.75 5pgmB1 SER 81 HA -0.09 0.19 0.76 -0.75 4.49 4.61 5pgmB1 SER 81 HB2 -1.06 0.14 -0.15 -0.04 3.95 2.84 5pgmB1 SER 81 HB3 -0.95 0.02 -0.03 -0.04 3.93 2.92 5pgmB1 TRP 82 H 0.21 0.30 0.16 -0.55 7.97 8.09 5pgmB1 TRP 82 HA -0.18 -0.05 0.54 -0.75 4.62 4.19 5pgmB1 TRP 82 HB2 -0.23 0.03 0.12 -0.04 3.23 3.10 5pgmB1 TRP 82 HB3 0.17 0.08 0.14 -0.04 3.23 3.58 5pgmB1 TRP 82 HD1 0.06 0.02 0.10 -0.04 7.22 7.36 5pgmB1 TRP 82 HE1 0.07 0.03 0.03 -0.04 10.20 10.29 5pgmB1 TRP 82 HE3 0.34 -0.08 -0.16 -0.04 7.59 7.65 5pgmB1 TRP 82 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.46 5pgmB1 TRP 82 HZ3 0.18 0.01 -0.03 -0.04 7.13 7.26 5pgmB1 TRP 82 HH2 0.05 0.07 -0.01 -0.04 7.19 7.26 5pgmB1 ARG 83 H -0.96 0.08 -0.22 -0.55 8.46 6.81 5pgmB1 ARG 83 HA -0.98 0.15 0.41 -0.75 4.34 3.17 5pgmB1 ARG 83 HB2 -0.77 -0.07 0.00 -0.04 1.90 1.03 5pgmB1 ARG 83 HB3 -0.55 0.16 0.10 -0.04 1.80 1.47 5pgmB1 ARG 83 HG2 -2.06 0.05 0.02 -0.04 1.67 -0.35 5pgmB1 ARG 83 HG3 -2.00 -0.17 0.05 -0.04 1.67 -0.49 5pgmB1 ARG 83 HD2 -0.25 -0.11 0.07 -0.04 3.22 2.89 5pgmB1 ARG 83 HD3 -0.29 0.36 0.19 -0.04 3.22 3.44 5pgmB1 LEU 84 H -0.28 0.19 -0.69 -0.55 8.37 7.04 5pgmB1 LEU 84 HA -0.08 0.21 0.73 -0.75 4.35 4.46 5pgmB1 LEU 84 HB2 -0.08 0.11 -0.10 -0.04 1.64 1.54 5pgmB1 LEU 84 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.49 5pgmB1 LEU 84 HG -0.20 -0.07 -0.25 -0.04 1.64 1.08 5pgmB1 LEU 84 HD13 0.11 0.06 -0.26 -0.04 0.93 0.80 5pgmB1 LEU 84 HD23 0.02 0.02 -0.12 -0.04 0.89 0.78 5pgmB1 ASN 85 H -0.13 0.41 -0.18 -0.55 8.53 8.08 5pgmB1 ASN 85 HA -0.21 -0.15 0.43 -0.75 4.76 4.08 5pgmB1 ASN 85 HB2 -0.27 0.31 0.19 -0.04 2.88 3.08 5pgmB1 ASN 85 HB3 -0.81 0.11 0.06 -0.04 2.79 2.11 5pgmB1 ASN 85 HD21 -0.61 -0.03 0.02 -0.04 7.03 6.37 5pgmB1 ASN 85 HD22 -3.15 0.09 0.05 -0.04 7.74 4.68 5pgmB1 GLU 86 H -0.60 0.06 0.11 -0.55 8.60 7.62 5pgmB1 GLU 86 HA 0.01 -0.12 0.49 -0.75 4.29 3.92 5pgmB1 GLU 86 HB2 -0.41 -0.06 0.14 -0.04 2.09 1.71 5pgmB1 GLU 86 HB3 -0.08 0.19 -0.05 -0.04 1.99 2.01 5pgmB1 GLU 86 HG2 0.15 -0.05 0.11 -0.04 2.34 2.51 5pgmB1 GLU 86 HG3 0.10 0.31 0.02 -0.04 2.34 2.73 5pgmB1 ARG 87 H 0.06 -0.06 0.10 -0.55 8.46 8.01 5pgmB1 ARG 87 HA 0.12 0.10 0.32 -0.75 4.34 4.12 5pgmB1 ARG 87 HB2 -0.04 -0.02 0.00 -0.04 1.90 1.81 5pgmB1 ARG 87 HB3 -0.10 -0.08 0.08 -0.04 1.80 1.66 5pgmB1 ARG 87 HG2 -0.14 0.00 -0.22 -0.04 1.67 1.28 5pgmB1 ARG 87 HG3 -0.18 -0.03 -0.32 -0.04 1.67 1.10 5pgmB1 ARG 87 HD2 -0.54 -0.27 -0.67 -0.04 3.22 1.70 5pgmB1 ARG 87 HD3 -0.53 0.28 -0.14 -0.04 3.22 2.78 5pgmB1 HIS 88 H 0.07 0.15 0.06 -0.55 8.41 8.15 5pgmB1 HIS 88 HA -0.11 -0.07 0.52 -0.75 4.63 4.21 5pgmB1 HIS 88 HB2 -1.07 0.12 0.01 -0.04 3.26 2.28 5pgmB1 HIS 88 HB3 -0.42 -0.08 -0.12 -0.04 3.20 2.53 5pgmB1 HIS 88 HD2 -1.64 0.06 -0.05 -0.04 6.97 5.29 5pgmB1 HIS 88 HE1 -0.12 0.14 -0.04 -0.04 7.75 7.69 5pgmB1 TYR 89 H -0.15 0.04 0.13 -0.55 8.29 7.76 5pgmB1 TYR 89 HA -0.11 0.30 0.59 -0.75 4.56 4.59 5pgmB1 TYR 89 HB2 -0.04 -0.10 -0.16 -0.04 3.06 2.72 5pgmB1 TYR 89 HB3 -0.12 -0.02 -0.26 -0.04 2.98 2.54 5pgmB1 TYR 89 HD2 -0.17 -0.10 -0.00 -0.04 7.15 6.83 5pgmB1 TYR 89 HE2 -0.18 0.01 -0.05 -0.04 6.85 6.60 5pgmB1 GLY 90 H 0.44 -0.02 -0.26 -0.55 8.43 8.04 5pgmB1 GLY 90 HA2 0.10 0.26 0.44 -0.51 4.01 4.30 5pgmB1 GLY 90 HA3 -0.02 0.26 0.36 -0.51 4.01 4.10 5pgmB1 ASP 91 H -0.03 0.71 0.06 -0.55 8.40 8.59 5pgmB1 ASP 91 HA 0.07 0.00 0.46 -0.75 4.63 4.41 5pgmB1 ASP 91 HB2 0.01 0.21 -0.15 -0.04 2.71 2.74 5pgmB1 ASP 91 HB3 0.02 -0.00 -0.05 -0.04 2.70 2.63 5pgmB1 LEU 92 H -0.03 0.33 -0.30 -0.55 8.37 7.82 5pgmB1 LEU 92 HA 0.02 0.07 0.53 -0.75 4.35 4.21 5pgmB1 LEU 92 HB2 -0.16 0.38 0.14 -0.04 1.64 1.96 5pgmB1 LEU 92 HB3 -0.72 -0.13 -0.05 -0.04 1.64 0.70 5pgmB1 LEU 92 HG -0.32 -0.07 0.01 -0.04 1.64 1.22 5pgmB1 LEU 92 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 5pgmB1 LEU 92 HD23 -0.45 0.00 0.00 -0.04 0.89 0.40 5pgmB1 GLN 93 H 0.07 0.39 -0.59 -0.55 8.47 7.79 5pgmB1 GLN 93 HA 0.13 -0.04 0.21 -0.75 4.36 3.90 5pgmB1 GLN 93 HB2 0.16 0.13 0.07 -0.04 2.15 2.46 5pgmB1 GLN 93 HB3 0.21 0.03 0.04 -0.04 2.02 2.25 5pgmB1 GLN 93 HG2 0.13 -0.04 -0.19 -0.04 2.40 2.26 5pgmB1 GLN 93 HG3 0.03 -0.01 -0.19 -0.04 2.39 2.18 5pgmB1 GLN 93 HE21 -0.14 -0.14 0.07 -0.04 6.97 6.72 5pgmB1 GLN 93 HE22 0.09 0.45 0.15 -0.04 7.69 8.34 5pgmB1 GLY 94 H 0.10 0.89 0.36 -0.55 8.43 9.24 5pgmB1 GLY 94 HA2 -0.98 -0.07 0.34 -0.51 4.01 2.78 5pgmB1 GLY 94 HA3 -1.34 0.03 0.46 -0.51 4.01 2.65 5pgmB1 LYS 95 H -0.06 0.44 -0.08 -0.55 8.42 8.16 5pgmB1 LYS 95 HA -0.13 0.13 0.74 -0.75 4.32 4.30 5pgmB1 LYS 95 HB2 0.22 0.05 0.05 -0.04 1.87 2.15 5pgmB1 LYS 95 HB3 0.08 -0.04 0.01 -0.04 1.79 1.80 5pgmB1 LYS 95 HG2 0.04 0.16 -0.15 -0.04 1.46 1.48 5pgmB1 LYS 95 HG3 0.10 -0.04 0.00 -0.04 1.46 1.47 5pgmB1 LYS 95 HD2 0.03 -0.08 0.02 -0.04 1.69 1.61 5pgmB1 LYS 95 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.57 5pgmB1 LYS 95 HE2 0.07 -0.08 -0.01 -0.04 2.99 2.94 5pgmB1 LYS 95 HE3 0.10 0.09 -0.03 -0.04 2.99 3.11 5pgmB1 ASP 96 H -0.11 0.13 0.18 -0.55 8.40 8.05 5pgmB1 ASP 96 HA -0.24 0.33 0.67 -0.75 4.63 4.63 5pgmB1 ASP 96 HB2 -0.14 0.11 0.16 -0.04 2.71 2.80 5pgmB1 ASP 96 HB3 -0.09 -0.09 0.19 -0.04 2.70 2.66 5pgmB1 LYS 97 H -0.31 0.75 0.37 -0.55 8.42 8.67 5pgmB1 LYS 97 HA -0.32 0.10 0.42 -0.75 4.32 3.77 5pgmB1 LYS 97 HB2 -0.25 0.02 0.12 -0.04 1.87 1.72 5pgmB1 LYS 97 HB3 -0.15 0.01 -0.02 -0.04 1.79 1.58 5pgmB1 LYS 97 HG2 -2.40 -0.00 -0.09 -0.04 1.46 -1.07 5pgmB1 LYS 97 HG3 -0.77 0.09 -0.30 -0.04 1.46 0.45 5pgmB1 LYS 97 HD2 -0.23 0.01 -0.06 -0.04 1.69 1.37 5pgmB1 LYS 97 HD3 -0.31 0.02 -0.07 -0.04 1.68 1.28 5pgmB1 LYS 97 HE2 -0.34 -0.08 -0.23 -0.04 2.99 2.30 5pgmB1 LYS 97 HE3 -0.23 0.04 -0.45 -0.04 2.99 2.30 5pgmB1 ALA 98 H -0.13 0.19 0.02 -0.55 8.40 7.93 5pgmB1 ALA 98 HA -0.16 0.12 0.57 -0.75 4.34 4.11 5pgmB1 ALA 98 HB3 -0.09 0.03 0.08 -0.04 1.41 1.39 5pgmB1 GLU 99 H -0.08 0.09 -0.27 -0.55 8.60 7.79 5pgmB1 GLU 99 HA -0.06 0.09 0.39 -0.75 4.29 3.95 5pgmB1 GLU 99 HB2 -0.04 0.08 0.06 -0.04 2.09 2.14 5pgmB1 GLU 99 HB3 -0.05 0.04 -0.02 -0.04 1.99 1.93 5pgmB1 GLU 99 HG2 -0.06 0.03 0.03 -0.04 2.34 2.30 5pgmB1 GLU 99 HG3 -0.07 -0.07 0.05 -0.04 2.34 2.21 5pgmB1 THR 100 H 0.05 0.34 -0.30 -0.55 8.28 7.82 5pgmB1 THR 100 HA 0.09 0.07 0.53 -0.75 4.39 4.32 5pgmB1 THR 100 HB 0.59 0.09 0.14 -0.04 4.32 5.09 5pgmB1 THR 100 HG23 0.76 -0.01 -0.09 -0.04 1.22 1.84 5pgmB1 LEU 101 H -0.11 0.45 -0.20 -0.55 8.37 7.97 5pgmB1 LEU 101 HA -0.17 0.01 0.35 -0.75 4.35 3.78 5pgmB1 LEU 101 HB2 -1.49 0.03 0.07 -0.04 1.64 0.21 5pgmB1 LEU 101 HB3 -0.40 0.14 0.14 -0.04 1.64 1.48 5pgmB1 LEU 101 HG -0.23 0.01 -0.25 -0.04 1.64 1.14 5pgmB1 LEU 101 HD13 -0.31 -0.04 -0.13 -0.04 0.93 0.42 5pgmB1 LEU 101 HD23 -0.32 0.01 -0.02 -0.04 0.89 0.52 5pgmB1 LYS 102 H -0.09 0.31 -0.34 -0.55 8.42 7.75 5pgmB1 LYS 102 HA -0.07 0.04 0.56 -0.75 4.32 4.10 5pgmB1 LYS 102 HB2 -0.07 -0.03 0.09 -0.04 1.87 1.82 5pgmB1 LYS 102 HB3 -0.07 0.06 0.16 -0.04 1.79 1.90 5pgmB1 LYS 102 HG2 -0.06 0.01 -0.07 -0.04 1.46 1.30 5pgmB1 LYS 102 HG3 -0.06 0.01 -0.04 -0.04 1.46 1.33 5pgmB1 LYS 102 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 5pgmB1 LYS 102 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 5pgmB1 LYS 102 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 5pgmB1 LYS 102 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 5pgmB1 LYS 103 H -0.11 0.31 -0.27 -0.55 8.42 7.80 5pgmB1 LYS 103 HA -0.15 0.10 0.54 -0.75 4.32 4.06 5pgmB1 LYS 103 HB2 -0.20 -0.02 0.10 -0.04 1.87 1.71 5pgmB1 LYS 103 HB3 -0.39 0.08 0.17 -0.04 1.79 1.61 5pgmB1 LYS 103 HG2 -0.96 0.01 -0.13 -0.04 1.46 0.34 5pgmB1 LYS 103 HG3 -0.29 -0.03 0.10 -0.04 1.46 1.21 5pgmB1 LYS 103 HD2 -0.19 -0.03 0.01 -0.04 1.69 1.45 5pgmB1 LYS 103 HD3 -0.34 -0.00 -0.00 -0.04 1.68 1.30 5pgmB1 LYS 103 HE2 -0.51 0.01 -0.03 -0.04 2.99 2.42 5pgmB1 LYS 103 HE3 -0.16 -0.01 0.01 -0.04 2.99 2.78 5pgmB1 PHE 104 H 0.05 0.16 -0.18 -0.55 8.34 7.81 5pgmB1 PHE 104 HA 0.05 0.23 1.01 -0.75 4.62 5.16 5pgmB1 PHE 104 HB2 0.20 0.05 0.00 -0.04 3.15 3.36 5pgmB1 PHE 104 HB3 0.07 -0.16 0.01 -0.04 3.06 2.94 5pgmB1 PHE 104 HD2 0.20 0.02 -0.02 -0.04 7.28 7.44 5pgmB1 PHE 104 HE2 0.15 -0.02 -0.03 -0.04 7.38 7.44 5pgmB1 PHE 104 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.36 5pgmB1 GLY 105 H 0.09 0.35 -0.01 -0.55 8.43 8.32 5pgmB1 GLY 105 HA2 0.03 0.11 0.43 -0.51 4.01 4.07 5pgmB1 GLY 105 HA3 0.07 0.11 0.64 -0.51 4.01 4.32 5pgmB1 GLU 106 H 0.03 0.20 0.17 -0.55 8.60 8.44 5pgmB1 GLU 106 HA 0.08 0.06 0.31 -0.75 4.29 3.98 5pgmB1 GLU 106 HB2 0.01 0.03 0.15 -0.04 2.09 2.24 5pgmB1 GLU 106 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 5pgmB1 GLU 106 HG2 0.07 0.01 0.06 -0.04 2.34 2.44 5pgmB1 GLU 106 HG3 0.05 0.01 0.09 -0.04 2.34 2.44 5pgmB1 GLU 107 H 0.06 0.07 -0.47 -0.55 8.60 7.71 5pgmB1 GLU 107 HA 0.04 0.16 0.63 -0.75 4.29 4.37 5pgmB1 GLU 107 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 5pgmB1 GLU 107 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.93 5pgmB1 GLU 107 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.20 5pgmB1 GLU 107 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 5pgmB1 LYS 108 H 0.02 0.24 0.04 -0.55 8.42 8.16 5pgmB1 LYS 108 HA -0.27 0.06 0.44 -0.75 4.32 3.80 5pgmB1 LYS 108 HB2 -0.07 0.03 0.16 -0.04 1.87 1.95 5pgmB1 LYS 108 HB3 0.01 0.08 0.08 -0.04 1.79 1.92 5pgmB1 LYS 108 HG2 -1.01 -0.01 -0.06 -0.04 1.46 0.35 5pgmB1 LYS 108 HG3 -0.65 -0.03 0.07 -0.04 1.46 0.82 5pgmB1 LYS 108 HD2 -0.01 0.04 0.07 -0.04 1.69 1.74 5pgmB1 LYS 108 HD3 -0.20 0.02 0.02 -0.04 1.68 1.48 5pgmB1 LYS 108 HE2 -0.20 0.01 0.00 -0.04 2.99 2.76 5pgmB1 LYS 108 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.77 5pgmB1 PHE 109 H 0.22 0.47 -0.30 -0.55 8.34 8.17 5pgmB1 PHE 109 HA 0.13 0.05 0.27 -0.75 4.62 4.31 5pgmB1 PHE 109 HB2 0.19 0.04 -0.05 -0.04 3.15 3.28 5pgmB1 PHE 109 HB3 0.09 -0.01 -0.04 -0.04 3.06 3.06 5pgmB1 PHE 109 HD2 0.22 0.03 -0.24 -0.04 7.28 7.25 5pgmB1 PHE 109 HE2 0.21 0.01 -0.04 -0.04 7.38 7.52 5pgmB1 PHE 109 HZ 0.08 -0.04 -0.06 -0.04 7.32 7.25 5pgmB1 ASN 110 H 0.23 0.30 -0.31 -0.55 8.53 8.20 5pgmB1 ASN 110 HA 0.05 0.00 0.34 -0.75 4.76 4.40 5pgmB1 ASN 110 HB2 0.18 0.11 0.18 -0.04 2.88 3.31 5pgmB1 ASN 110 HB3 0.07 0.09 0.12 -0.04 2.79 3.03 5pgmB1 ASN 110 HD21 0.05 0.01 -0.02 -0.04 7.03 7.03 5pgmB1 ASN 110 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 5pgmB1 THR 111 H -0.07 0.29 -0.62 -0.55 8.28 7.33 5pgmB1 THR 111 HA -0.03 -0.00 0.44 -0.75 4.39 4.04 5pgmB1 THR 111 HB -0.22 0.11 0.17 -0.04 4.32 4.34 5pgmB1 THR 111 HG23 -0.15 -0.02 -0.11 -0.04 1.22 0.91 5pgmB1 TYR 112 H -0.16 0.52 -0.00 -0.55 8.29 8.09 5pgmB1 TYR 112 HA -0.13 0.16 0.36 -0.75 4.56 4.20 5pgmB1 TYR 112 HB2 -0.21 0.08 0.18 -0.04 3.06 3.07 5pgmB1 TYR 112 HB3 -0.17 -0.07 0.01 -0.04 2.98 2.71 5pgmB1 TYR 112 HD2 -0.27 0.03 -0.14 -0.04 7.15 6.72 5pgmB1 TYR 112 HE2 -0.71 0.03 -0.09 -0.04 6.85 6.05 5pgmB1 ARG 113 H -0.08 0.41 -0.22 -0.55 8.46 8.03 5pgmB1 ARG 113 HA 0.08 0.02 0.51 -0.75 4.34 4.19 5pgmB1 ARG 113 HB2 -0.13 0.04 0.08 -0.04 1.90 1.85 5pgmB1 ARG 113 HB3 0.02 -0.02 -0.06 -0.04 1.80 1.70 5pgmB1 ARG 113 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 5pgmB1 ARG 113 HG3 -0.80 0.06 -0.05 -0.04 1.67 0.84 5pgmB1 ARG 113 HD2 0.16 -0.08 -0.04 -0.04 3.22 3.22 5pgmB1 ARG 113 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.03 5pgmB1 ARG 114 H 0.01 0.49 -0.09 -0.55 8.46 8.32 5pgmB1 ARG 114 HA 0.03 0.23 1.05 -0.75 4.34 4.90 5pgmB1 ARG 114 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 5pgmB1 ARG 114 HB3 0.04 -0.03 0.20 -0.04 1.80 1.97 5pgmB1 ARG 114 HG2 0.06 -0.04 -0.34 -0.04 1.67 1.31 5pgmB1 ARG 114 HG3 0.06 -0.04 -0.04 -0.04 1.67 1.61 5pgmB1 ARG 114 HD2 0.05 0.20 0.11 -0.04 3.22 3.55 5pgmB1 ARG 114 HD3 0.05 -0.01 0.10 -0.04 3.22 3.32 5pgmB1 SER 115 H 0.01 0.43 0.02 -0.55 8.46 8.38 5pgmB1 SER 115 HA 0.05 0.09 0.75 -0.75 4.49 4.63 5pgmB1 SER 115 HB2 0.03 -0.19 0.16 -0.04 3.95 3.90 5pgmB1 SER 115 HB3 0.01 0.03 0.21 -0.04 3.93 4.14 5pgmB1 PHE 116 H 0.18 0.13 0.16 -0.55 8.34 8.25 5pgmB1 PHE 116 HA -0.01 0.17 0.57 -0.75 4.62 4.59 5pgmB1 PHE 116 HB2 -0.01 0.25 0.18 -0.04 3.15 3.53 5pgmB1 PHE 116 HB3 -0.01 -0.07 0.17 -0.04 3.06 3.11 5pgmB1 PHE 116 HD2 -0.01 0.03 0.00 -0.04 7.28 7.26 5pgmB1 PHE 116 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 5pgmB1 PHE 116 HZ -0.01 0.07 -0.01 -0.04 7.32 7.33 5pgmB1 ASP 117 H 0.01 0.08 -0.01 -0.55 8.40 7.93 5pgmB1 ASP 117 HA -0.30 0.07 0.95 -0.75 4.63 4.60 5pgmB1 ASP 117 HB2 -0.12 0.06 0.14 -0.04 2.71 2.75 5pgmB1 ASP 117 HB3 -0.30 -0.01 -0.12 -0.04 2.70 2.22 5pgmB1 VAL 118 H -0.04 0.14 -0.14 -0.55 8.24 7.65 5pgmB1 VAL 118 HA -0.02 0.25 0.90 -0.75 4.13 4.50 5pgmB1 VAL 118 HB 0.02 0.05 0.04 -0.04 2.12 2.19 5pgmB1 VAL 118 HG13 0.06 0.03 -0.15 -0.04 0.97 0.87 5pgmB1 VAL 118 HG23 -0.01 -0.04 -0.08 -0.04 0.95 0.78 5pgmB1 PRO 119 HA -0.13 0.23 0.42 -0.51 4.44 4.45 5pgmB1 PRO 119 HB2 -0.14 0.13 -0.20 -0.04 2.28 2.03 5pgmB1 PRO 119 HB3 -0.13 -0.19 -0.32 -0.04 2.02 1.33 5pgmB1 PRO 119 HG2 -0.07 0.05 -0.03 -0.04 2.03 1.94 5pgmB1 PRO 119 HG3 -0.09 -0.01 -0.04 -0.04 2.03 1.85 5pgmB1 PRO 119 HD2 -0.04 0.08 0.26 -0.04 3.68 3.93 5pgmB1 PRO 119 HD3 -0.09 0.15 -0.07 -0.04 3.65 3.60 5pgmB1 PRO 120 HA -1.11 0.07 0.47 -0.51 4.44 3.36 5pgmB1 PRO 120 HB2 -0.22 -0.04 -0.10 -0.04 2.28 1.88 5pgmB1 PRO 120 HB3 -0.46 -0.03 0.14 -0.04 2.02 1.63 5pgmB1 PRO 120 HG2 -0.20 -0.05 0.04 -0.04 2.03 1.78 5pgmB1 PRO 120 HG3 -0.31 0.07 0.08 -0.04 2.03 1.83 5pgmB1 PRO 120 HD2 -0.21 -0.00 0.18 -0.04 3.68 3.60 5pgmB1 PRO 120 HD3 -0.22 0.26 0.24 -0.04 3.65 3.89 5pgmB1 PRO 121 HA -0.09 0.11 0.44 -0.51 4.44 4.40 5pgmB1 PRO 121 HB2 -0.04 -0.06 0.03 -0.04 2.28 2.17 5pgmB1 PRO 121 HB3 -0.02 0.05 0.10 -0.04 2.02 2.12 5pgmB1 PRO 121 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 5pgmB1 PRO 121 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 5pgmB1 PRO 121 HD2 -0.36 0.02 0.19 -0.04 3.68 3.49 5pgmB1 PRO 121 HD3 -0.72 0.16 0.17 -0.04 3.65 3.21 5pgmB1 PRO 122 HA -0.11 0.13 0.38 -0.51 4.44 4.33 5pgmB1 PRO 122 HB2 -0.09 0.07 -0.07 -0.04 2.28 2.16 5pgmB1 PRO 122 HB3 -0.11 -0.00 0.01 -0.04 2.02 1.87 5pgmB1 PRO 122 HG2 -0.04 -0.01 0.00 -0.04 2.03 1.94 5pgmB1 PRO 122 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 5pgmB1 PRO 122 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 5pgmB1 PRO 122 HD3 -0.07 0.17 0.13 -0.04 3.65 3.84 5pgmB1 ILE 123 H -0.05 0.50 0.22 -0.55 8.25 8.37 5pgmB1 ILE 123 HA 0.03 0.08 0.63 -0.75 4.18 4.17 5pgmB1 ILE 123 HB 0.11 0.07 -0.63 -0.04 1.89 1.40 5pgmB1 ILE 123 HG12 0.08 0.15 -0.20 -0.04 1.49 1.48 5pgmB1 ILE 123 HG13 0.10 -0.07 0.03 -0.04 1.21 1.22 5pgmB1 ILE 123 HG23 0.11 0.06 -0.00 -0.04 0.93 1.06 5pgmB1 ILE 123 HD13 0.19 0.01 -0.24 -0.04 0.88 0.79 5pgmB1 ASP 124 H 0.03 0.12 0.12 -0.55 8.40 8.13 5pgmB1 ASP 124 HA -0.01 0.11 0.48 -0.75 4.63 4.44 5pgmB1 ASP 124 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 5pgmB1 ASP 124 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 5pgmB1 ALA 125 H -0.02 0.17 0.17 -0.55 8.40 8.17 5pgmB1 ALA 125 HA -0.01 0.05 0.36 -0.75 4.34 3.98 5pgmB1 ALA 125 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 5pgmB1 SER 126 H -0.01 -0.04 -0.41 -0.55 8.46 7.46 5pgmB1 SER 126 HA -0.01 0.25 0.70 -0.75 4.49 4.67 5pgmB1 SER 126 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 5pgmB1 SER 126 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 5pgmB1 SER 127 H 0.01 0.40 -0.25 -0.55 8.46 8.07 5pgmB1 SER 127 HA -0.03 0.12 0.51 -0.75 4.49 4.33 5pgmB1 SER 127 HB2 0.05 -0.05 0.10 -0.04 3.95 4.01 5pgmB1 SER 127 HB3 0.06 0.09 0.03 -0.04 3.93 4.07 5pgmB1 PRO 128 HA -0.17 0.15 0.44 -0.51 4.44 4.35 5pgmB1 PRO 128 HB2 -1.13 0.01 0.02 -0.04 2.28 1.14 5pgmB1 PRO 128 HB3 -0.33 0.02 0.12 -0.04 2.02 1.79 5pgmB1 PRO 128 HG2 -0.27 0.03 0.09 -0.04 2.03 1.84 5pgmB1 PRO 128 HG3 -0.17 0.08 0.10 -0.04 2.03 2.00 5pgmB1 PRO 128 HD2 -0.28 0.08 0.21 -0.04 3.68 3.64 5pgmB1 PRO 128 HD3 -0.11 0.15 0.25 -0.04 3.65 3.90 5pgmB1 PHE 129 H -0.21 0.05 -0.40 -0.55 8.34 7.24 5pgmB1 PHE 129 HA 0.13 0.14 0.57 -0.75 4.62 4.70 5pgmB1 PHE 129 HB2 0.12 0.07 -0.02 -0.04 3.15 3.28 5pgmB1 PHE 129 HB3 0.20 -0.10 -0.04 -0.04 3.06 3.07 5pgmB1 PHE 129 HD2 0.22 0.01 -0.08 -0.04 7.28 7.40 5pgmB1 PHE 129 HE2 0.21 -0.02 -0.03 -0.04 7.38 7.50 5pgmB1 PHE 129 HZ 0.07 -0.02 -0.00 -0.04 7.32 7.33 5pgmB1 SER 130 H 0.05 0.48 -0.52 -0.55 8.46 7.93 5pgmB1 SER 130 HA 0.14 0.06 0.67 -0.75 4.49 4.61 5pgmB1 SER 130 HB2 0.06 0.07 -0.05 -0.04 3.95 3.99 5pgmB1 SER 130 HB3 0.03 0.31 -0.00 -0.04 3.93 4.23 5pgmB1 GLN 131 H 0.17 0.13 0.09 -0.55 8.47 8.31 5pgmB1 GLN 131 HA 0.16 0.21 0.50 -0.75 4.36 4.47 5pgmB1 GLN 131 HB2 0.31 0.03 0.03 -0.04 2.15 2.48 5pgmB1 GLN 131 HB3 0.43 -0.07 0.12 -0.04 2.02 2.46 5pgmB1 GLN 131 HG2 0.50 0.04 -0.04 -0.04 2.40 2.85 5pgmB1 GLN 131 HG3 0.26 0.01 -0.12 -0.04 2.39 2.50 5pgmB1 GLN 131 HE21 0.18 0.47 -0.36 -0.04 6.97 7.22 5pgmB1 GLN 131 HE22 0.16 0.00 -0.43 -0.04 7.69 7.39 5pgmB1 LYS 132 H 0.05 0.07 -0.28 -0.55 8.42 7.71 5pgmB1 LYS 132 HA -0.01 0.01 0.42 -0.75 4.32 3.99 5pgmB1 LYS 132 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.87 5pgmB1 LYS 132 HB3 -0.01 0.12 0.08 -0.04 1.79 1.94 5pgmB1 LYS 132 HG2 -0.05 0.00 0.06 -0.04 1.46 1.43 5pgmB1 LYS 132 HG3 -0.06 -0.00 0.03 -0.04 1.46 1.38 5pgmB1 LYS 132 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.57 5pgmB1 LYS 132 HD3 -0.03 0.02 -0.14 -0.04 1.68 1.50 5pgmB1 LYS 132 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.87 5pgmB1 LYS 132 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 5pgmB1 GLY 133 H 0.03 0.12 0.22 -0.55 8.43 8.26 5pgmB1 GLY 133 HA2 0.00 0.01 0.29 -0.51 4.01 3.81 5pgmB1 GLY 133 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 5pgmB1 ASP 134 H 0.14 0.41 -0.06 -0.55 8.40 8.35 5pgmB1 ASP 134 HA 0.04 0.09 0.54 -0.75 4.63 4.55 5pgmB1 ASP 134 HB2 0.27 0.38 0.17 -0.04 2.71 3.49 5pgmB1 ASP 134 HB3 0.16 -0.19 0.03 -0.04 2.70 2.66 5pgmB1 GLU 135 H -0.03 0.20 0.21 -0.55 8.60 8.43 5pgmB1 GLU 135 HA -0.09 0.11 0.37 -0.75 4.29 3.93 5pgmB1 GLU 135 HB2 -0.05 0.06 0.19 -0.04 2.09 2.26 5pgmB1 GLU 135 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 5pgmB1 GLU 135 HG2 -0.07 -0.01 -0.11 -0.04 2.34 2.11 5pgmB1 GLU 135 HG3 -0.07 0.03 0.10 -0.04 2.34 2.35 5pgmB1 ARG 136 H -0.22 0.07 -0.32 -0.55 8.46 7.44 5pgmB1 ARG 136 HA -0.17 0.15 0.40 -0.75 4.34 3.97 5pgmB1 ARG 136 HB2 -0.29 0.03 0.13 -0.04 1.90 1.72 5pgmB1 ARG 136 HB3 -0.26 -0.02 0.08 -0.04 1.80 1.55 5pgmB1 ARG 136 HG2 -1.11 -0.02 -0.10 -0.04 1.67 0.39 5pgmB1 ARG 136 HG3 -1.42 -0.02 -0.25 -0.04 1.67 -0.06 5pgmB1 ARG 136 HD2 -0.36 -0.04 -0.02 -0.04 3.22 2.76 5pgmB1 ARG 136 HD3 -0.28 0.08 0.06 -0.04 3.22 3.04 5pgmB1 TYR 137 H -0.17 0.61 -0.33 -0.55 8.29 7.86 5pgmB1 TYR 137 HA -0.02 0.13 0.83 -0.75 4.56 4.74 5pgmB1 TYR 137 HB2 -0.03 0.10 0.04 -0.04 3.06 3.14 5pgmB1 TYR 137 HB3 -0.10 -0.02 0.15 -0.04 2.98 2.96 5pgmB1 TYR 137 HD2 0.03 0.04 0.04 -0.04 7.15 7.21 5pgmB1 TYR 137 HE2 -0.01 -0.05 0.00 -0.04 6.85 6.75 5pgmB1 LYS 138 H -0.12 0.37 -0.14 -0.55 8.42 7.98 5pgmB1 LYS 138 HA -0.09 0.10 0.33 -0.75 4.32 3.90 5pgmB1 LYS 138 HB2 -0.27 -0.02 0.12 -0.04 1.87 1.66 5pgmB1 LYS 138 HB3 -0.18 0.00 0.07 -0.04 1.79 1.65 5pgmB1 LYS 138 HG2 -0.36 0.31 0.15 -0.04 1.46 1.52 5pgmB1 LYS 138 HG3 -1.23 -0.03 -0.15 -0.04 1.46 0.02 5pgmB1 LYS 138 HD2 -0.40 -0.02 -0.01 -0.04 1.69 1.22 5pgmB1 LYS 138 HD3 -0.22 -0.03 0.05 -0.04 1.68 1.44 5pgmB1 LYS 138 HE2 -0.16 0.03 0.03 -0.04 2.99 2.85 5pgmB1 LYS 138 HE3 -0.35 -0.01 -0.02 -0.04 2.99 2.57 5pgmB1 TYR 139 H 0.01 0.08 -0.46 -0.55 8.29 7.37 5pgmB1 TYR 139 HA 0.03 0.20 0.77 -0.75 4.56 4.80 5pgmB1 TYR 139 HB2 0.05 -0.01 -0.04 -0.04 3.06 3.02 5pgmB1 TYR 139 HB3 0.04 0.00 0.13 -0.04 2.98 3.11 5pgmB1 TYR 139 HD2 0.02 0.02 -0.03 -0.04 7.15 7.12 5pgmB1 TYR 139 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 5pgmB1 VAL 140 H 0.04 0.45 -0.18 -0.55 8.24 8.01 5pgmB1 VAL 140 HA 0.11 0.10 0.80 -0.75 4.13 4.38 5pgmB1 VAL 140 HB -0.12 0.16 0.08 -0.04 2.12 2.20 5pgmB1 VAL 140 HG13 -0.33 0.02 -0.02 -0.04 0.97 0.61 5pgmB1 VAL 140 HG23 0.06 -0.04 0.01 -0.04 0.95 0.93 5pgmB1 ASP 141 H 0.04 0.11 0.08 -0.55 8.40 8.09 5pgmB1 ASP 141 HA 0.00 0.12 0.44 -0.75 4.63 4.45 5pgmB1 ASP 141 HB2 0.04 0.08 0.13 -0.04 2.71 2.92 5pgmB1 ASP 141 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 5pgmB1 PRO 142 HA -0.10 0.08 0.36 -0.51 4.44 4.28 5pgmB1 PRO 142 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.23 5pgmB1 PRO 142 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 5pgmB1 PRO 142 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 5pgmB1 PRO 142 HG3 -0.04 0.11 0.13 -0.04 2.03 2.20 5pgmB1 PRO 142 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 5pgmB1 PRO 142 HD3 -0.01 0.26 0.28 -0.04 3.65 4.13 5pgmB1 ASN 143 H -0.05 0.06 -0.28 -0.55 8.53 7.71 5pgmB1 ASN 143 HA -0.07 0.11 0.38 -0.75 4.76 4.42 5pgmB1 ASN 143 HB2 -0.03 -0.02 -0.03 -0.04 2.88 2.77 5pgmB1 ASN 143 HB3 -0.03 0.03 0.02 -0.04 2.79 2.77 5pgmB1 ASN 143 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 5pgmB1 ASN 143 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 5pgmB1 VAL 144 H -0.09 0.29 -0.26 -0.55 8.24 7.62 5pgmB1 VAL 144 HA -0.05 0.16 0.67 -0.75 4.13 4.15 5pgmB1 VAL 144 HB 0.03 -0.07 0.04 -0.04 2.12 2.08 5pgmB1 VAL 144 HG13 -0.16 0.07 -0.06 -0.04 0.97 0.77 5pgmB1 VAL 144 HG23 0.19 -0.00 0.05 -0.04 0.95 1.15 5pgmB1 LEU 145 H -0.26 0.24 -0.24 -0.55 8.37 7.57 5pgmB1 LEU 145 HA -0.57 0.02 0.33 -0.75 4.35 3.37 5pgmB1 LEU 145 HB2 -0.27 0.17 0.15 -0.04 1.64 1.65 5pgmB1 LEU 145 HB3 -0.33 -0.01 0.00 -0.04 1.64 1.25 5pgmB1 LEU 145 HG -0.34 -0.06 0.01 -0.04 1.64 1.21 5pgmB1 LEU 145 HD13 -0.95 -0.02 -0.04 -0.04 0.93 -0.13 5pgmB1 LEU 145 HD23 -0.18 0.01 -0.06 -0.04 0.89 0.63 5pgmB1 PRO 146 HA -0.35 0.12 0.55 -0.51 4.44 4.25 5pgmB1 PRO 146 HB2 -0.51 -0.09 -0.04 -0.04 2.28 1.60 5pgmB1 PRO 146 HB3 -0.23 0.11 0.14 -0.04 2.02 1.99 5pgmB1 PRO 146 HG2 -1.34 -0.07 0.02 -0.04 2.03 0.60 5pgmB1 PRO 146 HG3 -0.29 0.01 0.04 -0.04 2.03 1.75 5pgmB1 PRO 146 HD2 -0.64 -0.00 0.18 -0.04 3.68 3.17 5pgmB1 PRO 146 HD3 -0.14 0.23 0.22 -0.04 3.65 3.92 5pgmB1 GLU 147 H -0.40 0.21 0.25 -0.55 8.60 8.11 5pgmB1 GLU 147 HA -0.68 0.14 0.79 -0.75 4.29 3.80 5pgmB1 GLU 147 HB2 -0.23 0.02 0.12 -0.04 2.09 1.96 5pgmB1 GLU 147 HB3 -0.20 0.03 0.22 -0.04 1.99 2.00 5pgmB1 GLU 147 HG2 -0.24 0.00 -0.05 -0.04 2.34 2.01 5pgmB1 GLU 147 HG3 -0.25 0.12 -0.15 -0.04 2.34 2.03 5pgmB1 THR 148 H -0.53 0.19 0.10 -0.55 8.28 7.49 5pgmB1 THR 148 HA -0.14 -0.08 0.29 -0.75 4.39 3.70 5pgmB1 THR 148 HB -0.15 0.04 -0.08 -0.04 4.32 4.09 5pgmB1 THR 148 HG23 -0.16 -0.01 -0.23 -0.04 1.22 0.78 5pgmB1 GLU 149 H -0.16 0.49 0.18 -0.55 8.60 8.57 5pgmB1 GLU 149 HA -0.15 0.16 0.71 -0.75 4.29 4.26 5pgmB1 GLU 149 HB2 -0.10 -0.08 0.00 -0.04 2.09 1.88 5pgmB1 GLU 149 HB3 -0.09 0.05 0.08 -0.04 1.99 1.99 5pgmB1 GLU 149 HG2 -0.12 0.14 0.03 -0.04 2.34 2.34 5pgmB1 GLU 149 HG3 -0.23 -0.16 -0.43 -0.04 2.34 1.47 5pgmB1 SER 150 H -0.14 0.08 0.17 -0.55 8.46 8.02 5pgmB1 SER 150 HA -0.16 0.35 0.66 -0.75 4.49 4.58 5pgmB1 SER 150 HB2 -0.20 0.06 -0.11 -0.04 3.95 3.66 5pgmB1 SER 150 HB3 -0.14 0.12 -0.46 -0.04 3.93 3.42 5pgmB1 LEU 151 H -0.17 0.42 0.13 -0.55 8.37 8.21 5pgmB1 LEU 151 HA -0.08 -0.03 0.37 -0.75 4.35 3.86 5pgmB1 LEU 151 HB2 -0.03 0.17 0.21 -0.04 1.64 1.95 5pgmB1 LEU 151 HB3 -0.09 0.06 0.12 -0.04 1.64 1.69 5pgmB1 LEU 151 HG 0.05 0.03 0.02 -0.04 1.64 1.71 5pgmB1 LEU 151 HD13 0.27 0.02 -0.11 -0.04 0.93 1.07 5pgmB1 LEU 151 HD23 0.05 -0.04 0.03 -0.04 0.89 0.88 5pgmB1 ALA 152 H -0.67 0.66 0.06 -0.55 8.40 7.90 5pgmB1 ALA 152 HA -0.56 0.06 0.40 -0.75 4.34 3.50 5pgmB1 ALA 152 HB3 -0.83 -0.00 -0.02 -0.04 1.41 0.53 5pgmB1 LEU 153 H -0.21 0.07 -0.33 -0.55 8.37 7.36 5pgmB1 LEU 153 HA -0.07 0.08 0.47 -0.75 4.35 4.08 5pgmB1 LEU 153 HB2 -0.12 -0.24 0.19 -0.04 1.64 1.43 5pgmB1 LEU 153 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 5pgmB1 LEU 153 HG -0.06 0.06 0.06 -0.04 1.64 1.66 5pgmB1 LEU 153 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.75 5pgmB1 LEU 153 HD23 -0.11 0.02 0.05 -0.04 0.89 0.81 5pgmB1 VAL 154 H -0.08 0.42 -0.14 -0.55 8.24 7.89 5pgmB1 VAL 154 HA 0.04 0.03 0.46 -0.75 4.13 3.89 5pgmB1 VAL 154 HB -0.02 0.13 0.15 -0.04 2.12 2.34 5pgmB1 VAL 154 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.63 5pgmB1 VAL 154 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 5pgmB1 ILE 155 H -0.03 0.62 -0.06 -0.55 8.25 8.23 5pgmB1 ILE 155 HA -0.04 -0.01 0.37 -0.75 4.18 3.74 5pgmB1 ILE 155 HB 0.05 0.16 0.17 -0.04 1.89 2.23 5pgmB1 ILE 155 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 5pgmB1 ILE 155 HG13 0.04 0.01 0.08 -0.04 1.21 1.30 5pgmB1 ILE 155 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 5pgmB1 ILE 155 HD13 0.26 -0.01 -0.03 -0.04 0.88 1.06 5pgmB1 ASP 156 H -0.02 0.40 -0.14 -0.55 8.40 8.10 5pgmB1 ASP 156 HA 0.01 0.01 0.35 -0.75 4.63 4.24 5pgmB1 ASP 156 HB2 0.00 0.08 0.13 -0.04 2.71 2.89 5pgmB1 ASP 156 HB3 0.02 -0.03 0.00 -0.04 2.70 2.65 5pgmB1 ARG 157 H -0.00 0.43 -0.18 -0.55 8.46 8.16 5pgmB1 ARG 157 HA -0.00 0.11 0.79 -0.75 4.34 4.48 5pgmB1 ARG 157 HB2 -0.19 -0.10 0.12 -0.04 1.90 1.69 5pgmB1 ARG 157 HB3 0.19 -0.01 0.10 -0.04 1.80 2.04 5pgmB1 ARG 157 HG2 0.30 -0.08 0.05 -0.04 1.67 1.90 5pgmB1 ARG 157 HG3 0.06 0.32 0.25 -0.04 1.67 2.26 5pgmB1 ARG 157 HD2 -0.08 0.23 0.03 -0.04 3.22 3.36 5pgmB1 ARG 157 HD3 -0.38 -0.14 -0.06 -0.04 3.22 2.59 5pgmB1 LEU 158 H -0.07 0.40 -0.12 -0.55 8.37 8.03 5pgmB1 LEU 158 HA -0.19 0.06 0.55 -0.75 4.35 4.02 5pgmB1 LEU 158 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 5pgmB1 LEU 158 HB3 -0.09 0.00 0.15 -0.04 1.64 1.66 5pgmB1 LEU 158 HG -0.07 -0.05 0.01 -0.04 1.64 1.48 5pgmB1 LEU 158 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.82 5pgmB1 LEU 158 HD23 -0.14 -0.03 -0.28 -0.04 0.89 0.40 5pgmB1 LEU 159 H -0.07 0.59 0.07 -0.55 8.37 8.42 5pgmB1 LEU 159 HA -0.02 -0.04 0.33 -0.75 4.35 3.87 5pgmB1 LEU 159 HB2 -0.03 0.13 0.08 -0.04 1.64 1.78 5pgmB1 LEU 159 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 5pgmB1 LEU 159 HG -0.13 0.14 0.08 -0.04 1.64 1.69 5pgmB1 LEU 159 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 5pgmB1 LEU 159 HD23 -0.65 -0.02 0.01 -0.04 0.89 0.19 5pgmB1 PRO 160 HA 0.02 0.06 0.45 -0.51 4.44 4.45 5pgmB1 PRO 160 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 5pgmB1 PRO 160 HB3 0.03 0.00 0.07 -0.04 2.02 2.08 5pgmB1 PRO 160 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 5pgmB1 PRO 160 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 5pgmB1 PRO 160 HD2 -0.03 0.32 -0.59 -0.04 3.68 3.33 5pgmB1 PRO 160 HD3 -0.01 0.19 -0.15 -0.04 3.65 3.63 5pgmB1 TYR 161 H 0.09 0.51 -0.10 -0.55 8.29 8.24 5pgmB1 TYR 161 HA -0.07 0.00 0.50 -0.75 4.56 4.23 5pgmB1 TYR 161 HB2 -0.17 0.01 0.13 -0.04 3.06 2.98 5pgmB1 TYR 161 HB3 -0.12 0.19 0.12 -0.04 2.98 3.12 5pgmB1 TYR 161 HD2 -0.09 0.05 -0.09 -0.04 7.15 6.98 5pgmB1 TYR 161 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.74 5pgmB1 TRP 162 H 0.20 0.40 -0.19 -0.55 7.97 7.83 5pgmB1 TRP 162 HA -0.23 -0.06 0.38 -0.75 4.62 3.95 5pgmB1 TRP 162 HB2 -0.15 -0.04 -0.01 -0.04 3.23 3.00 5pgmB1 TRP 162 HB3 -0.17 0.10 0.12 -0.04 3.23 3.24 5pgmB1 TRP 162 HD1 -0.25 0.04 -0.09 -0.04 7.22 6.88 5pgmB1 TRP 162 HE1 0.00 0.06 -0.10 -0.04 10.20 10.12 5pgmB1 TRP 162 HE3 -0.18 -0.07 -0.07 -0.04 7.59 7.23 5pgmB1 TRP 162 HZ2 -0.04 0.17 -0.05 -0.04 7.44 7.48 5pgmB1 TRP 162 HZ3 -0.13 -0.02 -0.13 -0.04 7.13 6.81 5pgmB1 TRP 162 HH2 -0.11 0.04 -0.12 -0.04 7.19 6.96 5pgmB1 GLN 163 H 0.02 0.63 -0.10 -0.55 8.47 8.48 5pgmB1 GLN 163 HA -0.35 0.05 0.32 -0.75 4.36 3.63 5pgmB1 GLN 163 HB2 -0.03 0.00 0.16 -0.04 2.15 2.24 5pgmB1 GLN 163 HB3 -0.06 -0.03 -0.05 -0.04 2.02 1.84 5pgmB1 GLN 163 HG2 0.05 -0.01 -0.01 -0.04 2.40 2.38 5pgmB1 GLN 163 HG3 0.17 0.05 0.03 -0.04 2.39 2.59 5pgmB1 GLN 163 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.85 5pgmB1 GLN 163 HE22 0.09 0.02 -0.06 -0.04 7.69 7.70 5pgmB1 ASP 164 H -0.17 0.32 -0.22 -0.55 8.40 7.78 5pgmB1 ASP 164 HA -0.16 0.24 0.98 -0.75 4.63 4.94 5pgmB1 ASP 164 HB2 -0.10 0.04 0.13 -0.04 2.71 2.74 5pgmB1 ASP 164 HB3 -0.10 -0.03 -0.06 -0.04 2.70 2.47 5pgmB1 VAL 165 H -0.36 0.28 0.11 -0.55 8.24 7.72 5pgmB1 VAL 165 HA -0.22 0.15 0.74 -0.75 4.13 4.04 5pgmB1 VAL 165 HB -1.21 0.04 0.18 -0.04 2.12 1.08 5pgmB1 VAL 165 HG13 -0.11 -0.00 -0.05 -0.04 0.97 0.76 5pgmB1 VAL 165 HG23 -0.23 -0.00 0.04 -0.04 0.95 0.71 5pgmB1 ILE 166 H -0.61 0.47 0.15 -0.55 8.25 7.71 5pgmB1 ILE 166 HA -0.54 0.04 0.25 -0.75 4.18 3.18 5pgmB1 ILE 166 HB -0.33 0.07 0.11 -0.04 1.89 1.70 5pgmB1 ILE 166 HG12 -1.55 0.01 -0.10 -0.04 1.49 -0.19 5pgmB1 ILE 166 HG13 -0.81 -0.02 -0.08 -0.04 1.21 0.26 5pgmB1 ILE 166 HG23 -0.16 0.00 -0.13 -0.04 0.93 0.60 5pgmB1 ILE 166 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.73 5pgmB1 ALA 167 H -0.61 0.45 -0.29 -0.55 8.40 7.40 5pgmB1 ALA 167 HA -0.61 -0.01 0.23 -0.75 4.34 3.20 5pgmB1 ALA 167 HB3 -0.55 0.05 -0.06 -0.04 1.41 0.81 5pgmB1 LYS 168 H -0.24 0.28 -0.56 -0.55 8.42 7.35 5pgmB1 LYS 168 HA -0.12 0.02 0.32 -0.75 4.32 3.79 5pgmB1 LYS 168 HB2 -0.11 0.14 0.15 -0.04 1.87 2.00 5pgmB1 LYS 168 HB3 -0.10 0.07 0.14 -0.04 1.79 1.86 5pgmB1 LYS 168 HG2 -0.05 -0.02 -0.16 -0.04 1.46 1.19 5pgmB1 LYS 168 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 5pgmB1 LYS 168 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 5pgmB1 LYS 168 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 5pgmB1 LYS 168 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 5pgmB1 LYS 168 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 5pgmB1 ASP 169 H -0.09 0.34 -0.20 -0.55 8.40 7.89 5pgmB1 ASP 169 HA -0.02 0.02 0.29 -0.75 4.63 4.17 5pgmB1 ASP 169 HB2 0.06 0.12 0.10 -0.04 2.71 2.94 5pgmB1 ASP 169 HB3 0.06 -0.01 -0.12 -0.04 2.70 2.58 5pgmB1 LEU 170 H -0.14 0.47 -0.12 -0.55 8.37 8.04 5pgmB1 LEU 170 HA -0.03 0.18 0.44 -0.75 4.35 4.20 5pgmB1 LEU 170 HB2 -0.24 0.08 0.08 -0.04 1.64 1.52 5pgmB1 LEU 170 HB3 -0.12 0.02 -0.13 -0.04 1.64 1.36 5pgmB1 LEU 170 HG -0.01 -0.03 -0.14 -0.04 1.64 1.42 5pgmB1 LEU 170 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 5pgmB1 LEU 170 HD23 -0.20 -0.00 -0.16 -0.04 0.89 0.48 5pgmB1 LEU 171 H -0.12 0.72 -0.11 -0.55 8.37 8.31 5pgmB1 LEU 171 HA -0.05 0.04 0.59 -0.75 4.35 4.18 5pgmB1 LEU 171 HB2 -0.10 0.11 0.09 -0.04 1.64 1.70 5pgmB1 LEU 171 HB3 -0.06 -0.09 0.11 -0.04 1.64 1.56 5pgmB1 LEU 171 HG -0.14 -0.01 -0.00 -0.04 1.64 1.45 5pgmB1 LEU 171 HD13 -0.12 -0.02 -0.07 -0.04 0.93 0.68 5pgmB1 LEU 171 HD23 -0.05 0.00 0.03 -0.04 0.89 0.83 5pgmB1 SER 172 H -0.04 0.35 -0.49 -0.55 8.46 7.73 5pgmB1 SER 172 HA -0.02 0.07 0.74 -0.75 4.49 4.53 5pgmB1 SER 172 HB2 -0.01 0.06 0.12 -0.04 3.95 4.07 5pgmB1 SER 172 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.94 5pgmB1 GLY 173 H -0.01 0.39 -0.43 -0.55 8.43 7.83 5pgmB1 GLY 173 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 5pgmB1 GLY 173 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 5pgmB1 LYS 174 H 0.01 0.43 -0.13 -0.55 8.42 8.17 5pgmB1 LYS 174 HA 0.03 0.09 0.71 -0.75 4.32 4.40 5pgmB1 LYS 174 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.79 5pgmB1 LYS 174 HB3 0.03 -0.05 -0.05 -0.04 1.79 1.67 5pgmB1 LYS 174 HG2 0.03 0.03 -0.13 -0.04 1.46 1.35 5pgmB1 LYS 174 HG3 0.01 0.09 -0.16 -0.04 1.46 1.37 5pgmB1 LYS 174 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 5pgmB1 LYS 174 HD3 0.03 0.00 -0.07 -0.04 1.68 1.59 5pgmB1 LYS 174 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 5pgmB1 LYS 174 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 5pgmB1 THR 175 H 0.04 0.15 0.19 -0.55 8.28 8.11 5pgmB1 THR 175 HA 0.04 0.29 0.74 -0.75 4.39 4.70 5pgmB1 THR 175 HB 0.05 0.01 0.24 -0.04 4.32 4.58 5pgmB1 THR 175 HG23 0.03 -0.03 -0.34 -0.04 1.22 0.84 5pgmB1 VAL 176 H 0.06 0.53 0.35 -0.55 8.24 8.63 5pgmB1 VAL 176 HA 0.08 0.18 0.93 -0.75 4.13 4.57 5pgmB1 VAL 176 HB 0.10 -0.02 0.12 -0.04 2.12 2.28 5pgmB1 VAL 176 HG13 0.27 -0.03 -0.23 -0.04 0.97 0.94 5pgmB1 VAL 176 HG23 0.09 0.06 -0.16 -0.04 0.95 0.90 5pgmB1 MET 177 H 0.07 0.64 0.40 -0.55 8.47 9.03 5pgmB1 MET 177 HA 0.05 0.23 1.07 -0.75 4.52 5.11 5pgmB1 MET 177 HB2 -0.00 0.02 -0.01 -0.04 2.15 2.12 5pgmB1 MET 177 HB3 -0.00 0.00 0.16 -0.04 2.03 2.14 5pgmB1 MET 177 HG2 0.02 -0.11 -0.38 -0.04 2.63 2.11 5pgmB1 MET 177 HG3 0.01 0.07 -0.10 -0.04 2.56 2.50 5pgmB1 MET 177 HE3 -0.01 -0.02 -0.11 -0.04 2.10 1.91 5pgmB1 ILE 178 H 0.06 0.79 0.35 -0.55 8.25 8.91 5pgmB1 ILE 178 HA 0.15 0.31 1.14 -0.75 4.18 5.02 5pgmB1 ILE 178 HB 0.04 -0.05 0.12 -0.04 1.89 1.96 5pgmB1 ILE 178 HG12 0.15 0.03 -0.15 -0.04 1.49 1.49 5pgmB1 ILE 178 HG13 0.12 0.02 -0.29 -0.04 1.21 1.01 5pgmB1 ILE 178 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.68 5pgmB1 ILE 178 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.78 5pgmB1 ALA 179 H 0.05 0.69 0.31 -0.55 8.40 8.91 5pgmB1 ALA 179 HA -0.00 0.25 1.01 -0.75 4.34 4.84 5pgmB1 ALA 179 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 5pgmB1 ALA 180 H -0.04 0.40 0.07 -0.55 8.40 8.28 5pgmB1 ALA 180 HA -0.15 0.08 0.92 -0.75 4.34 4.43 5pgmB1 ALA 180 HB3 0.05 0.04 -0.02 -0.04 1.41 1.45 5pgmB1 HIS 181 H 0.13 0.23 0.14 -0.55 8.41 8.36 5pgmB1 HIS 181 HA -0.05 0.22 0.94 -0.75 4.63 4.99 5pgmB1 HIS 181 HB2 0.06 -0.02 -0.01 -0.04 3.26 3.25 5pgmB1 HIS 181 HB3 0.11 -0.06 0.16 -0.04 3.20 3.37 5pgmB1 HIS 181 HD2 0.02 0.41 0.02 -0.04 6.97 7.38 5pgmB1 HIS 181 HE1 -0.06 -0.08 -0.03 -0.04 7.75 7.53 5pgmB1 GLY 182 H 0.08 0.16 0.17 -0.55 8.43 8.29 5pgmB1 GLY 182 HA2 0.02 0.17 0.36 -0.51 4.01 4.05 5pgmB1 GLY 182 HA3 0.05 0.10 0.40 -0.51 4.01 4.05 5pgmB1 ASN 183 H 0.08 0.00 0.02 -0.55 8.53 8.08 5pgmB1 ASN 183 HA 0.04 0.22 0.49 -0.75 4.76 4.75 5pgmB1 ASN 183 HB2 0.03 -0.27 0.19 -0.04 2.88 2.79 5pgmB1 ASN 183 HB3 0.01 0.08 0.05 -0.04 2.79 2.88 5pgmB1 ASN 183 HD21 0.01 0.18 0.05 -0.04 7.03 7.23 5pgmB1 ASN 183 HD22 0.02 -0.19 0.11 -0.04 7.74 7.64 5pgmB1 SER 184 H 0.08 -0.00 -0.17 -0.55 8.46 7.82 5pgmB1 SER 184 HA -0.00 0.08 0.21 -0.75 4.49 4.03 5pgmB1 SER 184 HB2 0.01 0.03 0.00 -0.04 3.95 3.94 5pgmB1 SER 184 HB3 0.03 0.24 -0.07 -0.04 3.93 4.09 5pgmB1 LEU 185 H 0.03 0.55 -0.21 -0.55 8.37 8.20 5pgmB1 LEU 185 HA -0.05 0.07 0.38 -0.75 4.35 3.99 5pgmB1 LEU 185 HB2 0.01 0.15 0.00 -0.04 1.64 1.76 5pgmB1 LEU 185 HB3 0.00 0.02 -0.08 -0.04 1.64 1.54 5pgmB1 LEU 185 HG 0.01 -0.17 -0.09 -0.04 1.64 1.35 5pgmB1 LEU 185 HD13 -0.00 0.01 -0.35 -0.04 0.93 0.54 5pgmB1 LEU 185 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 5pgmB1 ARG 186 H 0.02 0.48 -0.09 -0.55 8.46 8.32 5pgmB1 ARG 186 HA 0.02 0.05 0.44 -0.75 4.34 4.10 5pgmB1 ARG 186 HB2 0.04 0.02 0.17 -0.04 1.90 2.09 5pgmB1 ARG 186 HB3 0.04 0.01 -0.04 -0.04 1.80 1.77 5pgmB1 ARG 186 HG2 0.05 -0.06 -0.10 -0.04 1.67 1.52 5pgmB1 ARG 186 HG3 0.04 0.06 0.05 -0.04 1.67 1.78 5pgmB1 ARG 186 HD2 0.04 0.14 -0.04 -0.04 3.22 3.32 5pgmB1 ARG 186 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 5pgmB1 GLY 187 H 0.00 0.68 -0.12 -0.55 8.43 8.45 5pgmB1 GLY 187 HA2 0.03 -0.00 0.40 -0.51 4.01 3.93 5pgmB1 GLY 187 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 5pgmB1 LEU 188 H -0.12 0.56 -0.12 -0.55 8.37 8.15 5pgmB1 LEU 188 HA -0.34 0.01 0.45 -0.75 4.35 3.72 5pgmB1 LEU 188 HB2 -0.29 0.00 0.08 -0.04 1.64 1.40 5pgmB1 LEU 188 HB3 -0.24 0.06 0.14 -0.04 1.64 1.56 5pgmB1 LEU 188 HG -0.62 0.03 -0.18 -0.04 1.64 0.83 5pgmB1 LEU 188 HD13 -1.33 -0.01 0.02 -0.04 0.93 -0.44 5pgmB1 LEU 188 HD23 -0.37 -0.01 -0.08 -0.04 0.89 0.38 5pgmB1 VAL 189 H -0.11 0.54 -0.24 -0.55 8.24 7.87 5pgmB1 VAL 189 HA -0.24 0.02 0.27 -0.75 4.13 3.43 5pgmB1 VAL 189 HB 0.02 0.06 0.09 -0.04 2.12 2.25 5pgmB1 VAL 189 HG13 0.20 -0.02 -0.08 -0.04 0.97 1.03 5pgmB1 VAL 189 HG23 0.06 0.09 -0.00 -0.04 0.95 1.05 5pgmB1 LYS 190 H -0.04 0.71 -0.16 -0.55 8.42 8.38 5pgmB1 LYS 190 HA -0.03 -0.08 0.40 -0.75 4.32 3.85 5pgmB1 LYS 190 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 5pgmB1 LYS 190 HB3 0.01 0.13 0.17 -0.04 1.79 2.05 5pgmB1 LYS 190 HG2 -0.06 0.03 -0.20 -0.04 1.46 1.19 5pgmB1 LYS 190 HG3 -0.08 -0.04 -0.05 -0.04 1.46 1.24 5pgmB1 LYS 190 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.51 5pgmB1 LYS 190 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.59 5pgmB1 LYS 190 HE2 -0.38 0.14 -0.48 -0.04 2.99 2.23 5pgmB1 LYS 190 HE3 -1.13 -0.13 -0.13 -0.04 2.99 1.57 5pgmB1 HIS 191 H -0.02 0.46 -0.20 -0.55 8.41 8.10 5pgmB1 HIS 191 HA -0.09 -0.01 0.41 -0.75 4.63 4.19 5pgmB1 HIS 191 HB2 -0.14 -0.06 0.10 -0.04 3.26 3.12 5pgmB1 HIS 191 HB3 -0.31 0.13 0.20 -0.04 3.20 3.18 5pgmB1 HIS 191 HD2 -0.39 0.05 -0.14 -0.04 6.97 6.45 5pgmB1 HIS 191 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.70 5pgmB1 LEU 192 H -0.19 0.60 -0.00 -0.55 8.37 8.23 5pgmB1 LEU 192 HA -0.17 0.07 0.31 -0.75 4.35 3.81 5pgmB1 LEU 192 HB2 -0.36 -0.00 0.10 -0.04 1.64 1.34 5pgmB1 LEU 192 HB3 -0.26 -0.03 -0.01 -0.04 1.64 1.29 5pgmB1 LEU 192 HG -0.56 0.08 0.05 -0.04 1.64 1.17 5pgmB1 LEU 192 HD13 -1.06 -0.05 -0.15 -0.04 0.93 -0.37 5pgmB1 LEU 192 HD23 -0.22 -0.01 -0.01 -0.04 0.89 0.61 5pgmB1 GLU 193 H -0.06 0.54 -0.16 -0.55 8.60 8.38 5pgmB1 GLU 193 HA 0.02 0.16 0.86 -0.75 4.29 4.57 5pgmB1 GLU 193 HB2 0.03 0.14 0.09 -0.04 2.09 2.31 5pgmB1 GLU 193 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 5pgmB1 GLU 193 HG2 0.10 -0.01 0.04 -0.04 2.34 2.43 5pgmB1 GLU 193 HG3 0.26 -0.01 -0.10 -0.04 2.34 2.44 5pgmB1 GLY 194 H -0.10 0.42 -0.15 -0.55 8.43 8.05 5pgmB1 GLY 194 HA2 -0.09 0.03 0.33 -0.51 4.01 3.76 5pgmB1 GLY 194 HA3 -0.06 0.01 0.51 -0.51 4.01 3.95 5pgmB1 ILE 195 H -0.06 0.33 0.05 -0.55 8.25 8.03 5pgmB1 ILE 195 HA -0.05 0.03 0.50 -0.75 4.18 3.90 5pgmB1 ILE 195 HB -0.05 -0.02 0.10 -0.04 1.89 1.88 5pgmB1 ILE 195 HG12 -0.01 -0.00 -0.07 -0.04 1.49 1.36 5pgmB1 ILE 195 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.03 5pgmB1 ILE 195 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 5pgmB1 ILE 195 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 5pgmB1 SER 196 H -0.07 0.06 0.15 -0.55 8.46 8.05 5pgmB1 SER 196 HA -0.13 0.23 0.48 -0.75 4.49 4.31 5pgmB1 SER 196 HB2 -0.09 -0.06 0.17 -0.04 3.95 3.94 5pgmB1 SER 196 HB3 -0.07 0.17 0.14 -0.04 3.93 4.14 5pgmB1 ASP 197 H -0.22 0.19 0.16 -0.55 8.40 7.97 5pgmB1 ASP 197 HA -0.97 0.13 0.35 -0.75 4.63 3.39 5pgmB1 ASP 197 HB2 -0.18 -0.02 0.14 -0.04 2.71 2.60 5pgmB1 ASP 197 HB3 -0.33 -0.02 0.08 -0.04 2.70 2.38 5pgmB1 ALA 198 H -0.13 0.02 -0.22 -0.55 8.40 7.53 5pgmB1 ALA 198 HA -0.04 0.13 0.46 -0.75 4.34 4.13 5pgmB1 ALA 198 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 5pgmB1 ASP 199 H -0.08 0.02 -0.17 -0.55 8.40 7.63 5pgmB1 ASP 199 HA -0.02 0.13 0.52 -0.75 4.63 4.51 5pgmB1 ASP 199 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 5pgmB1 ASP 199 HB3 -0.02 0.07 0.07 -0.04 2.70 2.77 5pgmB1 ILE 200 H -0.09 0.35 -0.32 -0.55 8.25 7.64 5pgmB1 ILE 200 HA -0.01 0.03 0.32 -0.75 4.18 3.77 5pgmB1 ILE 200 HB -0.10 0.09 -0.03 -0.04 1.89 1.82 5pgmB1 ILE 200 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.37 5pgmB1 ILE 200 HG13 0.05 0.03 -0.10 -0.04 1.21 1.15 5pgmB1 ILE 200 HG23 -0.00 0.05 -0.10 -0.04 0.93 0.84 5pgmB1 ILE 200 HD13 0.01 0.00 0.00 -0.04 0.88 0.85 5pgmB1 ALA 201 H 0.01 0.18 -0.35 -0.55 8.40 7.69 5pgmB1 ALA 201 HA 0.05 0.07 0.32 -0.75 4.34 4.03 5pgmB1 ALA 201 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 5pgmB1 LYS 202 H 0.01 0.25 -0.42 -0.55 8.42 7.71 5pgmB1 LYS 202 HA 0.02 0.03 0.45 -0.75 4.32 4.06 5pgmB1 LYS 202 HB2 0.01 0.13 0.11 -0.04 1.87 2.07 5pgmB1 LYS 202 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 5pgmB1 LYS 202 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 5pgmB1 LYS 202 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 5pgmB1 LYS 202 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 5pgmB1 LYS 202 HD3 0.00 -0.06 0.01 -0.04 1.68 1.60 5pgmB1 LYS 202 HE2 -0.00 -0.04 0.12 -0.04 2.99 3.02 5pgmB1 LYS 202 HE3 0.00 0.05 0.02 -0.04 2.99 3.03 5pgmB1 LEU 203 H 0.02 0.16 -0.12 -0.55 8.37 7.89 5pgmB1 LEU 203 HA 0.04 -0.04 0.37 -0.75 4.35 3.96 5pgmB1 LEU 203 HB2 0.03 -0.06 0.07 -0.04 1.64 1.63 5pgmB1 LEU 203 HB3 0.04 0.08 0.09 -0.04 1.64 1.81 5pgmB1 LEU 203 HG 0.06 0.04 -0.48 -0.04 1.64 1.22 5pgmB1 LEU 203 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 5pgmB1 LEU 203 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 5pgmB1 ASN 204 H 0.04 0.20 0.23 -0.55 8.53 8.46 5pgmB1 ASN 204 HA 0.04 0.11 0.78 -0.75 4.76 4.93 5pgmB1 ASN 204 HB2 0.02 0.09 0.03 -0.04 2.88 2.98 5pgmB1 ASN 204 HB3 0.01 0.01 0.11 -0.04 2.79 2.89 5pgmB1 ASN 204 HD21 -0.02 -0.08 -0.17 -0.04 7.03 6.71 5pgmB1 ASN 204 HD22 -0.03 0.09 -0.13 -0.04 7.74 7.63 5pgmB1 ILE 205 H 0.04 0.16 0.03 -0.55 8.25 7.94 5pgmB1 ILE 205 HA 0.15 0.24 0.77 -0.75 4.18 4.59 5pgmB1 ILE 205 HB 0.06 -0.10 0.06 -0.04 1.89 1.87 5pgmB1 ILE 205 HG12 0.16 0.09 -0.06 -0.04 1.49 1.64 5pgmB1 ILE 205 HG13 0.09 -0.02 -0.36 -0.04 1.21 0.88 5pgmB1 ILE 205 HG23 0.12 0.01 -0.15 -0.04 0.93 0.87 5pgmB1 ILE 205 HD13 0.06 -0.02 -0.24 -0.04 0.88 0.64 5pgmB1 PRO 206 HA -0.05 -0.01 0.58 -0.51 4.44 4.46 5pgmB1 PRO 206 HB2 -0.15 0.07 -0.01 -0.04 2.28 2.14 5pgmB1 PRO 206 HB3 -0.15 0.12 0.11 -0.04 2.02 2.06 5pgmB1 PRO 206 HG2 -0.52 -0.02 0.05 -0.04 2.03 1.50 5pgmB1 PRO 206 HG3 -0.63 0.13 0.12 -0.04 2.03 1.60 5pgmB1 PRO 206 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 5pgmB1 PRO 206 HD3 -0.16 0.25 -0.04 -0.04 3.65 3.66 5pgmB1 THR 207 H -0.03 0.06 0.13 -0.55 8.28 7.89 5pgmB1 THR 207 HA -0.02 0.16 0.61 -0.75 4.39 4.38 5pgmB1 THR 207 HB -0.02 0.03 -0.28 -0.04 4.32 4.01 5pgmB1 THR 207 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.13 5pgmB1 GLY 208 H 0.00 0.69 0.13 -0.55 8.43 8.71 5pgmB1 GLY 208 HA2 0.02 -0.00 0.23 -0.51 4.01 3.75 5pgmB1 GLY 208 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 5pgmB1 ILE 209 H 0.03 0.17 -0.53 -0.55 8.25 7.38 5pgmB1 ILE 209 HA 0.05 0.20 0.76 -0.75 4.18 4.43 5pgmB1 ILE 209 HB -0.01 0.03 -0.08 -0.04 1.89 1.79 5pgmB1 ILE 209 HG12 -0.00 -0.00 -0.10 -0.04 1.49 1.35 5pgmB1 ILE 209 HG13 -0.02 0.11 -0.51 -0.04 1.21 0.75 5pgmB1 ILE 209 HG23 0.14 0.02 -0.09 -0.04 0.93 0.96 5pgmB1 ILE 209 HD13 -0.10 -0.03 -0.21 -0.04 0.88 0.50 5pgmB1 PRO 210 HA 0.04 0.26 0.58 -0.51 4.44 4.81 5pgmB1 PRO 210 HB2 0.01 -0.00 -0.02 -0.04 2.28 2.23 5pgmB1 PRO 210 HB3 -0.00 0.04 -0.03 -0.04 2.02 1.98 5pgmB1 PRO 210 HG2 0.01 0.15 0.00 -0.04 2.03 2.15 5pgmB1 PRO 210 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.96 5pgmB1 PRO 210 HD2 0.05 0.03 0.16 -0.04 3.68 3.88 5pgmB1 PRO 210 HD3 0.04 0.18 0.06 -0.04 3.65 3.89 5pgmB1 LEU 211 H -0.01 0.53 0.40 -0.55 8.37 8.75 5pgmB1 LEU 211 HA -0.41 0.15 0.85 -0.75 4.35 4.18 5pgmB1 LEU 211 HB2 -0.08 0.08 0.04 -0.04 1.64 1.64 5pgmB1 LEU 211 HB3 -0.06 -0.12 0.18 -0.04 1.64 1.61 5pgmB1 LEU 211 HG -1.30 0.01 -0.07 -0.04 1.64 0.24 5pgmB1 LEU 211 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 5pgmB1 LEU 211 HD23 -0.80 0.02 -0.32 -0.04 0.89 -0.25 5pgmB1 VAL 212 H -0.53 0.83 0.27 -0.55 8.24 8.27 5pgmB1 VAL 212 HA -0.16 0.27 1.21 -0.75 4.13 4.70 5pgmB1 VAL 212 HB -1.24 0.06 0.08 -0.04 2.12 0.98 5pgmB1 VAL 212 HG13 -0.27 -0.01 -0.34 -0.04 0.97 0.32 5pgmB1 VAL 212 HG23 -0.14 -0.01 -0.20 -0.04 0.95 0.56 5pgmB1 PHE 213 H 0.07 0.85 0.38 -0.55 8.34 9.09 5pgmB1 PHE 213 HA -0.15 0.12 0.82 -0.75 4.62 4.65 5pgmB1 PHE 213 HB2 -0.05 -0.02 0.09 -0.04 3.15 3.12 5pgmB1 PHE 213 HB3 -0.02 0.06 -0.17 -0.04 3.06 2.88 5pgmB1 PHE 213 HD2 -0.10 0.06 -0.13 -0.04 7.28 7.07 5pgmB1 PHE 213 HE2 -0.11 0.00 -0.10 -0.04 7.38 7.13 5pgmB1 PHE 213 HZ -0.10 -0.02 -0.05 -0.04 7.32 7.10 5pgmB1 GLU 214 H 0.04 0.23 0.15 -0.55 8.60 8.47 5pgmB1 GLU 214 HA 0.08 0.25 0.89 -0.75 4.29 4.76 5pgmB1 GLU 214 HB2 0.10 -0.05 0.15 -0.04 2.09 2.24 5pgmB1 GLU 214 HB3 0.08 0.05 0.08 -0.04 1.99 2.16 5pgmB1 GLU 214 HG2 0.09 0.06 0.03 -0.04 2.34 2.47 5pgmB1 GLU 214 HG3 0.11 -0.04 -0.13 -0.04 2.34 2.24 5pgmB1 LEU 215 H 0.08 0.89 0.25 -0.55 8.37 9.05 5pgmB1 LEU 215 HA 0.10 0.09 0.72 -0.75 4.35 4.50 5pgmB1 LEU 215 HB2 0.09 0.04 -0.14 -0.04 1.64 1.59 5pgmB1 LEU 215 HB3 0.11 -0.11 -0.25 -0.04 1.64 1.35 5pgmB1 LEU 215 HG 0.16 -0.04 -0.61 -0.04 1.64 1.11 5pgmB1 LEU 215 HD13 0.21 -0.01 -0.21 -0.04 0.93 0.88 5pgmB1 LEU 215 HD23 0.13 0.05 -0.42 -0.04 0.89 0.61 5pgmB1 ASP 216 H 0.06 0.51 0.14 -0.55 8.40 8.56 5pgmB1 ASP 216 HA 0.03 0.24 0.78 -0.75 4.63 4.92 5pgmB1 ASP 216 HB2 0.03 -0.08 0.19 -0.04 2.71 2.80 5pgmB1 ASP 216 HB3 0.04 0.11 0.04 -0.04 2.70 2.85 5pgmB1 GLU 217 H 0.02 0.16 0.15 -0.55 8.60 8.37 5pgmB1 GLU 217 HA 0.00 0.19 0.39 -0.75 4.29 4.12 5pgmB1 GLU 217 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 5pgmB1 GLU 217 HB3 0.00 0.04 0.14 -0.04 1.99 2.13 5pgmB1 GLU 217 HG2 0.01 0.01 -0.11 -0.04 2.34 2.20 5pgmB1 GLU 217 HG3 0.00 0.01 0.01 -0.04 2.34 2.33 5pgmB1 ASN 218 H 0.02 0.01 -0.43 -0.55 8.53 7.59 5pgmB1 ASN 218 HA 0.01 0.23 0.79 -0.75 4.76 5.04 5pgmB1 ASN 218 HB2 0.03 -0.03 0.00 -0.04 2.88 2.83 5pgmB1 ASN 218 HB3 0.03 0.04 0.12 -0.04 2.79 2.94 5pgmB1 ASN 218 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 5pgmB1 ASN 218 HD22 0.01 0.01 -0.03 -0.04 7.74 7.70 5pgmB1 LEU 219 H 0.03 0.48 -0.36 -0.55 8.37 7.98 5pgmB1 LEU 219 HA 0.09 0.09 0.17 -0.75 4.35 3.94 5pgmB1 LEU 219 HB2 0.08 0.08 -0.53 -0.04 1.64 1.23 5pgmB1 LEU 219 HB3 0.31 -0.03 0.13 -0.04 1.64 2.01 5pgmB1 LEU 219 HG -0.12 -0.05 -0.08 -0.04 1.64 1.34 5pgmB1 LEU 219 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.70 5pgmB1 LEU 219 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 5pgmB1 LYS 220 H 0.06 -0.11 -0.37 -0.55 8.42 7.45 5pgmB1 LYS 220 HA 0.06 0.29 0.73 -0.75 4.32 4.65 5pgmB1 LYS 220 HB2 0.03 0.08 -0.06 -0.04 1.87 1.88 5pgmB1 LYS 220 HB3 0.04 -0.19 -0.04 -0.04 1.79 1.56 5pgmB1 LYS 220 HG2 0.03 0.09 -0.18 -0.04 1.46 1.36 5pgmB1 LYS 220 HG3 0.02 0.12 0.04 -0.04 1.46 1.60 5pgmB1 LYS 220 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 5pgmB1 LYS 220 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.51 5pgmB1 LYS 220 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 5pgmB1 LYS 220 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 5pgmB1 PRO 221 HA 0.14 0.21 0.63 -0.51 4.44 4.92 5pgmB1 PRO 221 HB2 0.08 -0.04 0.07 -0.04 2.28 2.34 5pgmB1 PRO 221 HB3 0.11 0.16 0.10 -0.04 2.02 2.35 5pgmB1 PRO 221 HG2 0.17 0.03 0.03 -0.04 2.03 2.22 5pgmB1 PRO 221 HG3 0.38 -0.03 0.04 -0.04 2.03 2.37 5pgmB1 PRO 221 HD2 0.05 0.18 0.27 -0.04 3.68 4.14 5pgmB1 PRO 221 HD3 0.07 0.17 0.20 -0.04 3.65 4.05 5pgmB1 SER 222 H 0.08 0.56 0.18 -0.55 8.46 8.73 5pgmB1 SER 222 HA 0.04 0.04 0.50 -0.75 4.49 4.32 5pgmB1 SER 222 HB2 0.04 -0.04 -0.06 -0.04 3.95 3.85 5pgmB1 SER 222 HB3 0.04 -0.05 -0.15 -0.04 3.93 3.73 5pgmB1 LYS 223 H 0.05 0.34 0.05 -0.55 8.42 8.31 5pgmB1 LYS 223 HA 0.02 0.09 0.47 -0.75 4.32 4.14 5pgmB1 LYS 223 HB2 0.02 0.02 0.13 -0.04 1.87 2.00 5pgmB1 LYS 223 HB3 0.03 0.03 -0.08 -0.04 1.79 1.73 5pgmB1 LYS 223 HG2 0.07 -0.11 -0.10 -0.04 1.46 1.28 5pgmB1 LYS 223 HG3 0.10 0.16 -0.18 -0.04 1.46 1.50 5pgmB1 LYS 223 HD2 0.11 -0.00 -0.05 -0.04 1.69 1.70 5pgmB1 LYS 223 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 5pgmB1 LYS 223 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 5pgmB1 LYS 223 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.89 5pgmB1 PRO 224 HA -0.04 0.07 0.61 -0.51 4.44 4.57 5pgmB1 PRO 224 HB2 -0.03 0.13 0.07 -0.04 2.28 2.41 5pgmB1 PRO 224 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 5pgmB1 PRO 224 HG2 0.01 0.07 0.08 -0.04 2.03 2.14 5pgmB1 PRO 224 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 5pgmB1 PRO 224 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 5pgmB1 PRO 224 HD3 0.00 0.10 0.13 -0.04 3.65 3.84 5pgmB1 SER 225 H -0.24 0.03 0.18 -0.55 8.46 7.88 5pgmB1 SER 225 HA -0.56 0.22 0.55 -0.75 4.49 3.94 5pgmB1 SER 225 HB2 -1.47 0.01 -0.04 -0.04 3.95 2.41 5pgmB1 SER 225 HB3 -1.34 -0.01 0.09 -0.04 3.93 2.63 5pgmB1 TYR 226 H -0.71 0.48 0.28 -0.55 8.29 7.79 5pgmB1 TYR 226 HA -0.19 0.04 0.58 -0.75 4.56 4.23 5pgmB1 TYR 226 HB2 -0.07 0.05 0.10 -0.04 3.06 3.10 5pgmB1 TYR 226 HB3 -0.10 0.10 -0.05 -0.04 2.98 2.89 5pgmB1 TYR 226 HD2 -0.09 0.20 -0.18 -0.04 7.15 7.04 5pgmB1 TYR 226 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 5pgmB1 TYR 227 H 0.11 0.10 0.11 -0.55 8.29 8.05 5pgmB1 TYR 227 HA -0.03 0.29 0.80 -0.75 4.56 4.86 5pgmB1 TYR 227 HB2 0.01 -0.05 -0.02 -0.04 3.06 2.96 5pgmB1 TYR 227 HB3 0.00 -0.09 -0.07 -0.04 2.98 2.79 5pgmB1 TYR 227 HD2 -0.02 0.06 -0.10 -0.04 7.15 7.05 5pgmB1 TYR 227 HE2 -0.02 0.05 -0.03 -0.04 6.85 6.81 5pgmB1 LEU 228 H 0.15 0.43 0.14 -0.55 8.37 8.53 5pgmB1 LEU 228 HA 0.14 0.19 0.65 -0.75 4.35 4.57 5pgmB1 LEU 228 HB2 0.06 -0.04 0.08 -0.04 1.64 1.70 5pgmB1 LEU 228 HB3 0.05 0.05 0.10 -0.04 1.64 1.80 5pgmB1 LEU 228 HG 0.02 0.03 -0.12 -0.04 1.64 1.53 5pgmB1 LEU 228 HD13 -0.00 0.03 -0.13 -0.04 0.93 0.79 5pgmB1 LEU 228 HD23 0.13 0.02 -0.15 -0.04 0.89 0.86 5pgmB1 ASP 229 H 0.13 0.08 -0.40 -0.55 8.40 7.67 5pgmB1 ASP 229 HA 0.04 0.19 0.66 -0.75 4.63 4.76 5pgmB1 ASP 229 HB2 0.03 0.12 -0.10 -0.04 2.71 2.73 5pgmB1 ASP 229 HB3 0.02 -0.03 0.13 -0.04 2.70 2.78 5pgmB1 PRO 230 HA 0.11 0.05 0.42 -0.51 4.44 4.51 5pgmB1 PRO 230 HB2 0.03 0.00 0.00 -0.04 2.28 2.28 5pgmB1 PRO 230 HB3 0.07 0.06 0.08 -0.04 2.02 2.19 5pgmB1 PRO 230 HG2 0.03 0.07 0.02 -0.04 2.03 2.10 5pgmB1 PRO 230 HG3 0.10 0.25 -0.01 -0.04 2.03 2.33 5pgmB1 PRO 230 HD2 0.03 0.04 0.07 -0.04 3.68 3.78 5pgmB1 PRO 230 HD3 0.06 0.33 -0.38 -0.04 3.65 3.61 5pgmB1 GLU 231 H 0.01 0.13 -0.23 -0.55 8.60 7.96 5pgmB1 GLU 231 HA -0.00 0.12 0.38 -0.75 4.29 4.03 5pgmB1 GLU 231 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.03 5pgmB1 GLU 231 HB3 -0.00 0.04 0.02 -0.04 1.99 2.01 5pgmB1 GLU 231 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 5pgmB1 GLU 231 HG3 0.00 0.05 0.01 -0.04 2.34 2.36 5pgmB1 ALA 232 H -0.01 0.10 -0.12 -0.55 8.40 7.82 5pgmB1 ALA 232 HA -0.03 0.04 0.41 -0.75 4.34 4.01 5pgmB1 ALA 232 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 5pgmB1 ALA 233 H -0.08 0.28 -0.39 -0.55 8.40 7.66 5pgmB1 ALA 233 HA -0.25 0.09 0.59 -0.75 4.34 4.01 5pgmB1 ALA 233 HB3 -0.60 0.00 0.04 -0.04 1.41 0.81 5pgmB1 ALA 234 H -0.07 0.24 -0.25 -0.55 8.40 7.78 5pgmB1 ALA 234 HA -0.05 0.11 0.64 -0.75 4.34 4.28 5pgmB1 ALA 234 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.47 5pgmB1 ALA 235 H -0.05 0.14 -0.43 -0.55 8.40 7.52 5pgmB1 ALA 235 HA -0.02 0.19 0.67 -0.75 4.34 4.42 5pgmB1 ALA 235 HB3 -0.02 0.00 0.02 -0.04 1.41 1.37