============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 12 0.900 -0.035 -7.530 0.679 -99.200 -91.000 TRP 23 1.040 -0.168 9.349 8.775 -99.200 -91.000 TRP6 23 1.020 -1.379 11.168 7.914 -99.200 -91.000 PHE 32 1.000 -7.760 13.266 11.428 -99.200 -91.000 PHE 40 1.000 -4.340 8.999 5.422 -99.200 -91.000 HIS 62 0.900 -6.837 13.980 16.233 -99.200 -91.000 TRP 80 1.040 -18.594 0.670 -4.815 -99.200 -91.000 TRP6 80 1.020 -17.583 2.620 -5.642 -99.200 -91.000 HIS 84 0.900 -20.984 -0.064 -8.736 -99.200 -91.000 HIS 87 0.900 -29.906 -9.225 -4.383 -99.200 -91.000 TRP 117 1.040 -13.464 -8.565 -5.012 -99.200 -91.000 TRP6 117 1.020 -13.985 -8.675 -2.725 -99.200 -91.000 HIS 120 0.900 -12.551 -11.433 -10.296 -99.200 -91.000 TYR 130 0.840 -10.480 1.008 2.949 -99.200 -91.000 TRP 133 1.040 -15.267 4.298 -0.727 -99.200 -91.000 TRP6 133 1.020 -16.458 2.483 0.169 -99.200 -91.000 TYR 145 0.840 -11.047 19.456 12.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwpA5 PRO 1 HA -0.03 0.00 0.20 -0.51 4.44 4.11 1gwpA5 PRO 1 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 1gwpA5 PRO 1 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 1gwpA5 PRO 1 HG2 -0.01 0.26 0.05 -0.04 2.03 2.29 1gwpA5 PRO 1 HG3 -0.03 -0.10 0.03 -0.04 2.03 1.88 1gwpA5 PRO 1 HD2 -0.03 0.09 -0.14 -0.04 3.68 3.56 1gwpA5 PRO 1 HD3 -0.06 -0.11 0.01 -0.04 3.65 3.45 1gwpA5 ILE 2 H -0.01 0.26 0.18 -0.55 8.25 8.14 1gwpA5 ILE 2 HA 0.04 0.06 1.09 -0.75 4.18 4.62 1gwpA5 ILE 2 HB 0.01 0.10 0.04 -0.04 1.89 2.00 1gwpA5 ILE 2 HG12 0.09 -0.01 -0.24 -0.04 1.49 1.29 1gwpA5 ILE 2 HG13 0.08 -0.07 -0.20 -0.04 1.21 0.99 1gwpA5 ILE 2 HG23 0.01 0.02 -0.24 -0.04 0.93 0.68 1gwpA5 ILE 2 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 1gwpA5 VAL 3 H 0.00 0.86 0.40 -0.55 8.24 8.96 1gwpA5 VAL 3 HA -0.00 0.12 0.68 -0.75 4.13 4.18 1gwpA5 VAL 3 HB -0.01 -0.01 0.12 -0.04 2.12 2.18 1gwpA5 VAL 3 HG13 -0.00 0.02 -0.41 -0.04 0.97 0.54 1gwpA5 VAL 3 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.70 1gwpA5 GLN 4 H -0.01 0.20 0.18 -0.55 8.47 8.29 1gwpA5 GLN 4 HA -0.01 0.18 1.11 -0.75 4.36 4.89 1gwpA5 GLN 4 HB2 -0.01 0.01 -0.19 -0.04 2.15 1.92 1gwpA5 GLN 4 HB3 -0.00 0.05 -0.09 -0.04 2.02 1.93 1gwpA5 GLN 4 HG2 -0.01 -0.04 0.14 -0.04 2.40 2.45 1gwpA5 GLN 4 HG3 -0.01 -0.08 -0.25 -0.04 2.39 2.02 1gwpA5 GLN 4 HE21 -0.00 -0.05 0.00 -0.04 6.97 6.87 1gwpA5 GLN 4 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 1gwpA5 ASN 5 H -0.02 0.64 0.20 -0.55 8.53 8.81 1gwpA5 ASN 5 HA -0.02 0.17 0.63 -0.75 4.76 4.79 1gwpA5 ASN 5 HB2 -0.02 -0.02 0.24 -0.04 2.88 3.04 1gwpA5 ASN 5 HB3 -0.02 0.04 0.08 -0.04 2.79 2.85 1gwpA5 ASN 5 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.86 1gwpA5 ASN 5 HD22 -0.04 -0.01 -0.27 -0.04 7.74 7.38 1gwpA5 LEU 6 H -0.01 0.51 -0.24 -0.55 8.37 8.08 1gwpA5 LEU 6 HA -0.01 0.07 0.37 -0.75 4.35 4.02 1gwpA5 LEU 6 HB2 -0.01 0.04 -0.44 -0.04 1.64 1.19 1gwpA5 LEU 6 HB3 -0.01 -0.03 0.23 -0.04 1.64 1.79 1gwpA5 LEU 6 HG -0.01 0.01 0.06 -0.04 1.64 1.66 1gwpA5 LEU 6 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1gwpA5 LEU 6 HD23 -0.01 0.00 0.00 -0.04 0.89 0.84 1gwpA5 GLN 7 H -0.01 0.27 -0.65 -0.55 8.47 7.53 1gwpA5 GLN 7 HA -0.01 0.03 0.17 -0.75 4.36 3.80 1gwpA5 GLN 7 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.13 1gwpA5 GLN 7 HB3 -0.00 0.25 0.39 -0.04 2.02 2.62 1gwpA5 GLN 7 HG2 -0.01 -0.14 -0.26 -0.04 2.40 1.96 1gwpA5 GLN 7 HG3 -0.01 0.01 -0.16 -0.04 2.39 2.19 1gwpA5 GLN 7 HE21 -0.00 -0.08 0.01 -0.04 6.97 6.85 1gwpA5 GLN 7 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 1gwpA5 GLY 8 H -0.01 0.21 0.14 -0.55 8.43 8.23 1gwpA5 GLY 8 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 1gwpA5 GLY 8 HA3 -0.01 0.06 0.36 -0.51 4.01 3.90 1gwpA5 GLN 9 H -0.01 -0.11 -0.76 -0.55 8.47 7.03 1gwpA5 GLN 9 HA -0.01 0.14 0.28 -0.75 4.36 4.02 1gwpA5 GLN 9 HB2 -0.02 -0.04 -0.43 -0.04 2.15 1.62 1gwpA5 GLN 9 HB3 -0.03 -0.00 -0.08 -0.04 2.02 1.87 1gwpA5 GLN 9 HG2 -0.01 -0.02 0.21 -0.04 2.40 2.54 1gwpA5 GLN 9 HG3 -0.01 0.15 0.29 -0.04 2.39 2.78 1gwpA5 GLN 9 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.85 1gwpA5 GLN 9 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.57 1gwpA5 MET 10 H -0.01 0.24 0.14 -0.55 8.47 8.29 1gwpA5 MET 10 HA -0.02 0.05 0.96 -0.75 4.52 4.76 1gwpA5 MET 10 HB2 0.00 0.01 0.04 -0.04 2.15 2.16 1gwpA5 MET 10 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 1gwpA5 MET 10 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.36 1gwpA5 MET 10 HG3 -0.00 0.13 -0.31 -0.04 2.56 2.34 1gwpA5 MET 10 HE3 0.00 -0.02 -0.21 -0.04 2.10 1.82 1gwpA5 VAL 11 H -0.03 0.70 0.46 -0.55 8.24 8.82 1gwpA5 VAL 11 HA -0.12 0.13 0.94 -0.75 4.13 4.33 1gwpA5 VAL 11 HB -0.19 0.03 0.08 -0.04 2.12 2.00 1gwpA5 VAL 11 HG13 -0.09 -0.01 -0.32 -0.04 0.97 0.51 1gwpA5 VAL 11 HG23 -0.06 -0.00 -0.08 -0.04 0.95 0.76 1gwpA5 HIS 12 H -0.49 0.10 0.21 -0.55 8.41 7.68 1gwpA5 HIS 12 HA -0.02 0.17 0.99 -0.75 4.63 5.02 1gwpA5 HIS 12 HB2 -0.02 0.05 0.12 -0.04 3.26 3.36 1gwpA5 HIS 12 HB3 -0.02 0.02 0.04 -0.04 3.20 3.20 1gwpA5 HIS 12 HD2 -0.02 0.05 0.02 -0.04 6.97 6.96 1gwpA5 HIS 12 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1gwpA5 GLN 13 H 0.09 0.71 0.29 -0.55 8.47 9.01 1gwpA5 GLN 13 HA 0.05 0.16 0.96 -0.75 4.36 4.78 1gwpA5 GLN 13 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.11 1gwpA5 GLN 13 HB3 0.02 0.05 0.20 -0.04 2.02 2.25 1gwpA5 GLN 13 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1gwpA5 GLN 13 HG3 -0.00 0.02 -0.05 -0.04 2.39 2.32 1gwpA5 GLN 13 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.88 1gwpA5 GLN 13 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1gwpA5 ALA 14 H 0.25 -0.04 -0.24 -0.55 8.40 7.83 1gwpA5 ALA 14 HA -0.03 -0.12 0.30 -0.75 4.34 3.74 1gwpA5 ALA 14 HB3 0.03 0.04 0.00 -0.04 1.41 1.44 1gwpA5 ILE 15 H -0.02 0.01 0.13 -0.55 8.25 7.83 1gwpA5 ILE 15 HA -0.04 0.17 0.63 -0.75 4.18 4.20 1gwpA5 ILE 15 HB -0.04 -0.07 0.11 -0.04 1.89 1.85 1gwpA5 ILE 15 HG12 -0.04 0.02 0.12 -0.04 1.49 1.55 1gwpA5 ILE 15 HG13 -0.07 0.06 0.15 -0.04 1.21 1.31 1gwpA5 ILE 15 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 1gwpA5 ILE 15 HD13 -0.09 -0.03 0.03 -0.04 0.88 0.75 1gwpA5 SER 16 H -0.02 0.14 0.22 -0.55 8.46 8.25 1gwpA5 SER 16 HA 0.00 0.37 1.03 -0.75 4.49 5.13 1gwpA5 SER 16 HB2 -0.00 0.20 0.04 -0.04 3.95 4.15 1gwpA5 SER 16 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1gwpA5 PRO 17 HA 0.03 0.15 0.57 -0.51 4.44 4.67 1gwpA5 PRO 17 HB2 0.02 0.07 -0.00 -0.04 2.28 2.33 1gwpA5 PRO 17 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 1gwpA5 PRO 17 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1gwpA5 PRO 17 HG3 0.01 0.12 0.09 -0.04 2.03 2.21 1gwpA5 PRO 17 HD2 0.01 0.07 0.27 -0.04 3.68 3.99 1gwpA5 PRO 17 HD3 0.01 0.29 0.25 -0.04 3.65 4.15 1gwpA5 ARG 18 H 0.01 0.20 0.02 -0.55 8.46 8.14 1gwpA5 ARG 18 HA 0.02 0.14 0.44 -0.75 4.34 4.19 1gwpA5 ARG 18 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 1gwpA5 ARG 18 HB3 0.01 0.06 -0.07 -0.04 1.80 1.76 1gwpA5 ARG 18 HG2 0.02 0.01 0.07 -0.04 1.67 1.73 1gwpA5 ARG 18 HG3 0.01 0.03 0.04 -0.04 1.67 1.70 1gwpA5 ARG 18 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1gwpA5 ARG 18 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1gwpA5 THR 19 H 0.02 0.02 -0.36 -0.55 8.28 7.40 1gwpA5 THR 19 HA 0.04 0.14 0.51 -0.75 4.39 4.33 1gwpA5 THR 19 HB -0.01 -0.09 0.12 -0.04 4.32 4.30 1gwpA5 THR 19 HG23 -0.05 0.02 -0.10 -0.04 1.22 1.05 1gwpA5 LEU 20 H 0.04 0.48 -0.01 -0.55 8.37 8.34 1gwpA5 LEU 20 HA 0.21 0.04 0.42 -0.75 4.35 4.26 1gwpA5 LEU 20 HB2 0.06 0.09 0.20 -0.04 1.64 1.95 1gwpA5 LEU 20 HB3 0.12 0.05 0.00 -0.04 1.64 1.77 1gwpA5 LEU 20 HG 0.01 -0.08 0.07 -0.04 1.64 1.60 1gwpA5 LEU 20 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 1gwpA5 LEU 20 HD23 0.10 0.01 -0.07 -0.04 0.89 0.89 1gwpA5 ASN 21 H 0.07 0.47 -0.35 -0.55 8.53 8.17 1gwpA5 ASN 21 HA 0.05 0.04 0.36 -0.75 4.76 4.46 1gwpA5 ASN 21 HB2 0.03 0.07 0.14 -0.04 2.88 3.08 1gwpA5 ASN 21 HB3 0.04 -0.03 0.20 -0.04 2.79 2.96 1gwpA5 ASN 21 HD21 0.03 0.04 -0.15 -0.04 7.03 6.91 1gwpA5 ASN 21 HD22 0.02 -0.02 -0.13 -0.04 7.74 7.57 1gwpA5 ALA 22 H 0.07 0.52 -0.14 -0.55 8.40 8.31 1gwpA5 ALA 22 HA 0.04 0.02 0.38 -0.75 4.34 4.02 1gwpA5 ALA 22 HB3 0.07 0.07 0.14 -0.04 1.41 1.65 1gwpA5 TRP 23 H 0.26 0.68 -0.22 -0.55 7.97 8.14 1gwpA5 TRP 23 HA 0.02 -0.03 0.38 -0.75 4.62 4.23 1gwpA5 TRP 23 HB2 -0.01 -0.01 0.08 -0.04 3.23 3.26 1gwpA5 TRP 23 HB3 0.01 0.09 0.22 -0.04 3.23 3.51 1gwpA5 TRP 23 HD1 0.05 0.04 0.02 -0.04 7.22 7.29 1gwpA5 TRP 23 HE1 0.13 0.26 0.03 -0.04 10.20 10.58 1gwpA5 TRP 23 HE3 0.07 0.03 0.01 -0.04 7.59 7.66 1gwpA5 TRP 23 HZ2 -0.28 0.02 -0.02 -0.04 7.44 7.13 1gwpA5 TRP 23 HZ3 0.09 -0.01 -0.01 -0.04 7.13 7.16 1gwpA5 TRP 23 HH2 -0.32 -0.04 -0.02 -0.04 7.19 6.78 1gwpA5 VAL 24 H 0.09 0.84 0.00 -0.55 8.24 8.63 1gwpA5 VAL 24 HA -0.43 -0.06 0.31 -0.75 4.13 3.20 1gwpA5 VAL 24 HB -0.02 0.13 0.16 -0.04 2.12 2.34 1gwpA5 VAL 24 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.78 1gwpA5 VAL 24 HG23 0.07 -0.03 0.02 -0.04 0.95 0.97 1gwpA5 LYS 25 H -0.05 0.54 -0.40 -0.55 8.42 7.96 1gwpA5 LYS 25 HA -0.07 -0.02 0.41 -0.75 4.32 3.89 1gwpA5 LYS 25 HB2 -0.01 0.12 0.15 -0.04 1.87 2.08 1gwpA5 LYS 25 HB3 -0.02 0.01 0.05 -0.04 1.79 1.80 1gwpA5 LYS 25 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1gwpA5 LYS 25 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1gwpA5 LYS 25 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1gwpA5 LYS 25 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1gwpA5 LYS 25 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1gwpA5 LYS 25 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1gwpA5 VAL 26 H -0.11 0.64 -0.00 -0.55 8.24 8.22 1gwpA5 VAL 26 HA -0.07 0.03 0.42 -0.75 4.13 3.75 1gwpA5 VAL 26 HB -0.13 0.09 0.30 -0.04 2.12 2.34 1gwpA5 VAL 26 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.79 1gwpA5 VAL 26 HG23 0.09 -0.03 -0.03 -0.04 0.95 0.93 1gwpA5 VAL 27 H -0.82 0.59 0.09 -0.55 8.24 7.56 1gwpA5 VAL 27 HA -0.40 -0.28 0.43 -0.75 4.13 3.13 1gwpA5 VAL 27 HB -0.67 0.21 0.09 -0.04 2.12 1.70 1gwpA5 VAL 27 HG13 -0.21 -0.05 0.05 -0.04 0.97 0.72 1gwpA5 VAL 27 HG23 -2.20 -0.00 0.01 -0.04 0.95 -1.29 1gwpA5 GLU 28 H -0.23 0.55 -0.58 -0.55 8.60 7.79 1gwpA5 GLU 28 HA -0.07 -0.05 0.40 -0.75 4.29 3.82 1gwpA5 GLU 28 HB2 -0.10 0.19 0.23 -0.04 2.09 2.37 1gwpA5 GLU 28 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 1gwpA5 GLU 28 HG2 -0.07 -0.09 0.05 -0.04 2.34 2.18 1gwpA5 GLU 28 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 1gwpA5 GLU 29 H -0.08 0.56 0.06 -0.55 8.60 8.60 1gwpA5 GLU 29 HA -0.02 0.09 0.68 -0.75 4.29 4.29 1gwpA5 GLU 29 HB2 -0.03 0.04 0.15 -0.04 2.09 2.21 1gwpA5 GLU 29 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.99 1gwpA5 GLU 29 HG2 -0.01 0.00 0.18 -0.04 2.34 2.48 1gwpA5 GLU 29 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 1gwpA5 LYS 30 H -0.07 0.19 -0.79 -0.55 8.42 7.20 1gwpA5 LYS 30 HA -0.01 0.17 0.89 -0.75 4.32 4.62 1gwpA5 LYS 30 HB2 -0.13 0.03 -0.36 -0.04 1.87 1.38 1gwpA5 LYS 30 HB3 -0.04 -0.31 -0.06 -0.04 1.79 1.34 1gwpA5 LYS 30 HG2 0.00 -0.11 -0.19 -0.04 1.46 1.13 1gwpA5 LYS 30 HG3 0.00 0.04 -0.06 -0.04 1.46 1.39 1gwpA5 LYS 30 HD2 -0.02 0.14 -0.72 -0.04 1.69 1.05 1gwpA5 LYS 30 HD3 -0.05 -0.08 -0.17 -0.04 1.68 1.33 1gwpA5 LYS 30 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.85 1gwpA5 LYS 30 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 1gwpA5 ALA 31 H -0.05 -0.03 0.28 -0.55 8.40 8.05 1gwpA5 ALA 31 HA 0.23 -0.05 0.41 -0.75 4.34 4.18 1gwpA5 ALA 31 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 1gwpA5 PHE 32 H 0.08 -0.00 0.13 -0.55 8.34 7.99 1gwpA5 PHE 32 HA -0.05 -0.04 0.32 -0.75 4.62 4.10 1gwpA5 PHE 32 HB2 -0.09 0.21 -0.38 -0.04 3.15 2.85 1gwpA5 PHE 32 HB3 -0.35 0.04 0.23 -0.04 3.06 2.94 1gwpA5 PHE 32 HD2 -0.05 -0.01 -0.02 -0.04 7.28 7.17 1gwpA5 PHE 32 HE2 -0.10 -0.00 -0.02 -0.04 7.38 7.22 1gwpA5 PHE 32 HZ -0.03 0.05 -0.04 -0.04 7.32 7.26 1gwpA5 SER 33 H 0.00 -0.09 -0.21 -0.55 8.46 7.62 1gwpA5 SER 33 HA 0.01 0.33 0.51 -0.75 4.49 4.57 1gwpA5 SER 33 HB2 0.03 0.17 0.07 -0.04 3.95 4.18 1gwpA5 SER 33 HB3 0.02 0.03 -0.11 -0.04 3.93 3.82 1gwpA5 PRO 34 HA -0.00 0.13 0.54 -0.51 4.44 4.59 1gwpA5 PRO 34 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 1gwpA5 PRO 34 HB3 0.02 0.10 0.15 -0.04 2.02 2.25 1gwpA5 PRO 34 HG2 0.02 0.05 0.06 -0.04 2.03 2.13 1gwpA5 PRO 34 HG3 0.03 0.07 0.11 -0.04 2.03 2.21 1gwpA5 PRO 34 HD2 0.02 0.13 0.19 -0.04 3.68 3.98 1gwpA5 PRO 34 HD3 0.03 0.22 0.23 -0.04 3.65 4.09 1gwpA5 GLU 35 H 0.02 0.07 -0.57 -0.55 8.60 7.57 1gwpA5 GLU 35 HA 0.03 0.26 0.92 -0.75 4.29 4.75 1gwpA5 GLU 35 HB2 0.02 0.04 0.01 -0.04 2.09 2.12 1gwpA5 GLU 35 HB3 0.03 0.01 0.12 -0.04 1.99 2.12 1gwpA5 GLU 35 HG2 0.02 -0.00 0.06 -0.04 2.34 2.38 1gwpA5 GLU 35 HG3 0.02 0.02 -0.12 -0.04 2.34 2.23 1gwpA5 VAL 36 H 0.02 0.35 -0.26 -0.55 8.24 7.80 1gwpA5 VAL 36 HA 0.15 0.21 0.88 -0.75 4.13 4.61 1gwpA5 VAL 36 HB -0.00 0.21 0.06 -0.04 2.12 2.34 1gwpA5 VAL 36 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.01 1gwpA5 VAL 36 HG23 0.03 0.01 -0.09 -0.04 0.95 0.86 1gwpA5 ILE 37 H 0.01 0.14 -0.07 -0.55 8.25 7.78 1gwpA5 ILE 37 HA -0.02 0.06 0.40 -0.75 4.18 3.86 1gwpA5 ILE 37 HB -0.00 0.09 0.05 -0.04 1.89 1.99 1gwpA5 ILE 37 HG12 -0.04 -0.01 -0.26 -0.04 1.49 1.14 1gwpA5 ILE 37 HG13 -0.08 -0.07 -0.13 -0.04 1.21 0.89 1gwpA5 ILE 37 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1gwpA5 ILE 37 HD13 -0.02 0.05 -0.05 -0.04 0.88 0.82 1gwpA5 PRO 38 HA 0.02 0.14 0.46 -0.51 4.44 4.56 1gwpA5 PRO 38 HB2 0.03 0.06 -0.11 -0.04 2.28 2.22 1gwpA5 PRO 38 HB3 0.02 0.08 0.02 -0.04 2.02 2.09 1gwpA5 PRO 38 HG2 0.04 0.12 -0.09 -0.04 2.03 2.05 1gwpA5 PRO 38 HG3 0.02 0.16 0.03 -0.04 2.03 2.20 1gwpA5 PRO 38 HD2 0.05 -0.13 -0.76 -0.04 3.68 2.79 1gwpA5 PRO 38 HD3 0.02 0.21 -0.02 -0.04 3.65 3.82 1gwpA5 MET 39 H 0.08 0.15 -0.47 -0.55 8.47 7.68 1gwpA5 MET 39 HA 0.05 0.09 0.38 -0.75 4.52 4.28 1gwpA5 MET 39 HB2 0.14 0.16 0.17 -0.04 2.15 2.58 1gwpA5 MET 39 HB3 0.27 0.01 -0.03 -0.04 2.03 2.24 1gwpA5 MET 39 HG2 0.09 -0.04 0.06 -0.04 2.63 2.70 1gwpA5 MET 39 HG3 0.08 0.04 0.03 -0.04 2.56 2.68 1gwpA5 MET 39 HE3 0.43 -0.01 -0.06 -0.04 2.10 2.42 1gwpA5 PHE 40 H 0.15 0.56 -0.29 -0.55 8.34 8.22 1gwpA5 PHE 40 HA -0.41 0.04 0.45 -0.75 4.62 3.94 1gwpA5 PHE 40 HB2 -0.21 0.23 0.13 -0.04 3.15 3.26 1gwpA5 PHE 40 HB3 -0.21 0.07 0.02 -0.04 3.06 2.90 1gwpA5 PHE 40 HD2 -1.35 0.01 -0.11 -0.04 7.28 5.79 1gwpA5 PHE 40 HE2 -1.02 0.02 -0.10 -0.04 7.38 6.23 1gwpA5 PHE 40 HZ -0.33 -0.01 -0.23 -0.04 7.32 6.71 1gwpA5 SER 41 H 0.05 0.45 -0.19 -0.55 8.46 8.22 1gwpA5 SER 41 HA -0.04 0.07 0.30 -0.75 4.49 4.07 1gwpA5 SER 41 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.92 1gwpA5 SER 41 HB3 0.02 0.16 0.15 -0.04 3.93 4.23 1gwpA5 ALA 42 H -0.04 0.43 -0.41 -0.55 8.40 7.84 1gwpA5 ALA 42 HA -0.05 0.07 0.40 -0.75 4.34 4.01 1gwpA5 ALA 42 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1gwpA5 LEU 43 H -0.15 0.49 -0.19 -0.55 8.37 7.98 1gwpA5 LEU 43 HA -0.13 0.00 0.41 -0.75 4.35 3.88 1gwpA5 LEU 43 HB2 -0.33 0.19 0.23 -0.04 1.64 1.69 1gwpA5 LEU 43 HB3 -0.39 -0.08 0.00 -0.04 1.64 1.12 1gwpA5 LEU 43 HG -0.08 -0.03 0.05 -0.04 1.64 1.53 1gwpA5 LEU 43 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1gwpA5 LEU 43 HD23 -0.09 -0.03 0.01 -0.04 0.89 0.74 1gwpA5 SER 44 H -0.26 0.40 -0.72 -0.55 8.46 7.35 1gwpA5 SER 44 HA -0.24 0.03 0.77 -0.75 4.49 4.30 1gwpA5 SER 44 HB2 -0.23 -0.13 0.10 -0.04 3.95 3.64 1gwpA5 SER 44 HB3 -0.54 -0.02 -0.01 -0.04 3.93 3.32 1gwpA5 GLU 45 H -0.11 0.33 -0.60 -0.55 8.60 7.67 1gwpA5 GLU 45 HA -0.06 0.12 0.39 -0.75 4.29 4.00 1gwpA5 GLU 45 HB2 -0.06 0.07 0.13 -0.04 2.09 2.19 1gwpA5 GLU 45 HB3 -0.04 -0.07 -0.03 -0.04 1.99 1.81 1gwpA5 GLU 45 HG2 -0.03 -0.05 0.07 -0.04 2.34 2.29 1gwpA5 GLU 45 HG3 -0.04 0.08 0.16 -0.04 2.34 2.50 1gwpA5 GLY 46 H -0.07 0.09 -0.26 -0.55 8.43 7.65 1gwpA5 GLY 46 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1gwpA5 GLY 46 HA3 -0.04 0.17 0.58 -0.51 4.01 4.22 1gwpA5 ALA 47 H -0.08 0.28 -0.18 -0.55 8.40 7.88 1gwpA5 ALA 47 HA -0.06 0.19 0.71 -0.75 4.34 4.43 1gwpA5 ALA 47 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 1gwpA5 THR 48 H -0.07 0.06 0.08 -0.55 8.28 7.81 1gwpA5 THR 48 HA -0.06 0.27 0.56 -0.75 4.39 4.41 1gwpA5 THR 48 HB -0.11 0.09 0.12 -0.04 4.32 4.38 1gwpA5 THR 48 HG23 -0.09 0.03 -0.03 -0.04 1.22 1.09 1gwpA5 PRO 49 HA -0.03 0.22 0.53 -0.51 4.44 4.65 1gwpA5 PRO 49 HB2 -0.17 0.08 -0.06 -0.04 2.28 2.09 1gwpA5 PRO 49 HB3 -0.45 0.24 0.03 -0.04 2.02 1.80 1gwpA5 PRO 49 HG2 -0.11 -0.08 0.07 -0.04 2.03 1.87 1gwpA5 PRO 49 HG3 -0.14 0.13 0.03 -0.04 2.03 2.00 1gwpA5 PRO 49 HD2 -0.13 -0.01 0.23 -0.04 3.68 3.72 1gwpA5 PRO 49 HD3 -0.10 0.22 0.17 -0.04 3.65 3.90 1gwpA5 GLN 50 H -0.11 0.11 -0.00 -0.55 8.47 7.93 1gwpA5 GLN 50 HA -0.02 0.22 0.50 -0.75 4.36 4.30 1gwpA5 GLN 50 HB2 -0.06 0.09 0.06 -0.04 2.15 2.19 1gwpA5 GLN 50 HB3 -0.08 0.00 0.10 -0.04 2.02 2.00 1gwpA5 GLN 50 HG2 -0.26 -0.00 0.06 -0.04 2.40 2.15 1gwpA5 GLN 50 HG3 -0.16 -0.16 -0.02 -0.04 2.39 2.01 1gwpA5 GLN 50 HE21 -0.44 -0.02 0.02 -0.04 6.97 6.48 1gwpA5 GLN 50 HE22 -0.10 0.06 0.01 -0.04 7.69 7.61 1gwpA5 ASP 51 H -0.08 -0.03 -0.41 -0.55 8.40 7.34 1gwpA5 ASP 51 HA -0.06 0.11 0.40 -0.75 4.63 4.32 1gwpA5 ASP 51 HB2 -0.08 -0.07 0.09 -0.04 2.71 2.61 1gwpA5 ASP 51 HB3 -0.10 0.14 -0.07 -0.04 2.70 2.62 1gwpA5 LEU 52 H -0.03 0.53 -0.14 -0.55 8.37 8.19 1gwpA5 LEU 52 HA -0.17 0.06 0.33 -0.75 4.35 3.81 1gwpA5 LEU 52 HB2 0.10 0.22 0.11 -0.04 1.64 2.03 1gwpA5 LEU 52 HB3 -0.03 0.02 -0.08 -0.04 1.64 1.51 1gwpA5 LEU 52 HG -0.13 -0.06 -0.04 -0.04 1.64 1.37 1gwpA5 LEU 52 HD13 -0.05 0.03 -0.14 -0.04 0.93 0.73 1gwpA5 LEU 52 HD23 -0.28 -0.00 -0.03 -0.04 0.89 0.53 1gwpA5 ASN 53 H 0.09 0.43 -0.34 -0.55 8.53 8.16 1gwpA5 ASN 53 HA 0.09 0.03 0.34 -0.75 4.76 4.46 1gwpA5 ASN 53 HB2 0.13 0.20 0.18 -0.04 2.88 3.34 1gwpA5 ASN 53 HB3 0.05 -0.04 0.11 -0.04 2.79 2.87 1gwpA5 ASN 53 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 1gwpA5 ASN 53 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 1gwpA5 THR 54 H 0.01 0.34 -0.50 -0.55 8.28 7.58 1gwpA5 THR 54 HA 0.04 0.02 0.41 -0.75 4.39 4.11 1gwpA5 THR 54 HB -0.02 0.13 0.34 -0.04 4.32 4.73 1gwpA5 THR 54 HG23 0.02 -0.04 -0.08 -0.04 1.22 1.07 1gwpA5 MET 55 H -0.03 0.48 -0.19 -0.55 8.47 8.18 1gwpA5 MET 55 HA 0.07 0.01 0.42 -0.75 4.52 4.27 1gwpA5 MET 55 HB2 -0.25 0.13 0.18 -0.04 2.15 2.16 1gwpA5 MET 55 HB3 -0.32 -0.03 -0.06 -0.04 2.03 1.57 1gwpA5 MET 55 HG2 -0.21 -0.06 -0.00 -0.04 2.63 2.31 1gwpA5 MET 55 HG3 -0.51 -0.00 -0.06 -0.04 2.56 1.95 1gwpA5 MET 55 HE3 -1.74 0.00 -0.06 -0.04 2.10 0.26 1gwpA5 LEU 56 H 0.12 0.50 -0.17 -0.55 8.37 8.28 1gwpA5 LEU 56 HA 0.20 -0.01 0.45 -0.75 4.35 4.24 1gwpA5 LEU 56 HB2 0.09 0.11 0.13 -0.04 1.64 1.93 1gwpA5 LEU 56 HB3 0.09 -0.06 0.01 -0.04 1.64 1.63 1gwpA5 LEU 56 HG 0.17 0.25 0.02 -0.04 1.64 2.04 1gwpA5 LEU 56 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1gwpA5 LEU 56 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1gwpA5 ASN 57 H 0.11 0.70 -0.03 -0.55 8.53 8.76 1gwpA5 ASN 57 HA 0.08 0.00 0.35 -0.75 4.76 4.44 1gwpA5 ASN 57 HB2 0.07 0.09 0.11 -0.04 2.88 3.11 1gwpA5 ASN 57 HB3 0.07 0.03 -0.03 -0.04 2.79 2.81 1gwpA5 ASN 57 HD21 0.05 0.05 -0.06 -0.04 7.03 7.02 1gwpA5 ASN 57 HD22 0.04 -0.05 0.00 -0.04 7.74 7.69 1gwpA5 THR 58 H 0.17 0.22 -0.55 -0.55 8.28 7.57 1gwpA5 THR 58 HA 0.11 -0.01 0.45 -0.75 4.39 4.19 1gwpA5 THR 58 HB 0.29 0.03 0.27 -0.04 4.32 4.87 1gwpA5 THR 58 HG23 0.37 -0.05 -0.08 -0.04 1.22 1.42 1gwpA5 VAL 59 H 0.30 0.24 -0.34 -0.55 8.24 7.90 1gwpA5 VAL 59 HA 0.02 -0.09 0.28 -0.75 4.13 3.59 1gwpA5 VAL 59 HB 0.26 0.28 0.16 -0.04 2.12 2.78 1gwpA5 VAL 59 HG13 0.06 -0.06 -0.25 -0.04 0.97 0.68 1gwpA5 VAL 59 HG23 0.18 -0.06 0.08 -0.04 0.95 1.11 1gwpA5 GLY 60 H -0.15 -0.03 0.11 -0.55 8.43 7.81 1gwpA5 GLY 60 HA2 -0.15 -0.08 0.37 -0.51 4.01 3.64 1gwpA5 GLY 60 HA3 -0.06 0.14 0.40 -0.51 4.01 3.99 1gwpA5 GLY 61 H -0.32 -0.06 -0.01 -0.55 8.43 7.50 1gwpA5 GLY 61 HA2 0.01 0.14 0.47 -0.51 4.01 4.11 1gwpA5 GLY 61 HA3 -0.01 0.13 0.19 -0.51 4.01 3.81 1gwpA5 HIS 62 H -0.16 0.17 0.05 -0.55 8.41 7.92 1gwpA5 HIS 62 HA -0.09 0.20 0.77 -0.75 4.63 4.76 1gwpA5 HIS 62 HB2 -0.53 -0.00 0.22 -0.04 3.26 2.91 1gwpA5 HIS 62 HB3 -0.29 -0.06 0.12 -0.04 3.20 2.93 1gwpA5 HIS 62 HD2 -0.06 0.08 -0.26 -0.04 6.97 6.69 1gwpA5 HIS 62 HE1 0.06 0.05 -0.00 -0.04 7.75 7.81 1gwpA5 GLN 63 H 0.03 0.38 0.18 -0.55 8.47 8.52 1gwpA5 GLN 63 HA 0.02 0.10 0.30 -0.75 4.36 4.03 1gwpA5 GLN 63 HB2 0.01 0.04 0.02 -0.04 2.15 2.18 1gwpA5 GLN 63 HB3 0.01 0.10 0.09 -0.04 2.02 2.19 1gwpA5 GLN 63 HG2 -0.00 -0.01 0.16 -0.04 2.40 2.51 1gwpA5 GLN 63 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.29 1gwpA5 GLN 63 HE21 -0.02 -0.03 0.02 -0.04 6.97 6.90 1gwpA5 GLN 63 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 1gwpA5 ALA 64 H -0.02 0.10 -0.15 -0.55 8.40 7.79 1gwpA5 ALA 64 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1gwpA5 ALA 64 HB3 -0.03 0.05 0.05 -0.04 1.41 1.44 1gwpA5 ALA 65 H -0.09 0.03 -0.22 -0.55 8.40 7.57 1gwpA5 ALA 65 HA -0.05 0.10 0.39 -0.75 4.34 4.02 1gwpA5 ALA 65 HB3 -0.74 0.01 0.09 -0.04 1.41 0.73 1gwpA5 MET 66 H -0.02 0.73 -0.08 -0.55 8.47 8.55 1gwpA5 MET 66 HA 0.08 0.00 0.33 -0.75 4.52 4.18 1gwpA5 MET 66 HB2 0.03 0.09 0.06 -0.04 2.15 2.29 1gwpA5 MET 66 HB3 0.04 0.01 -0.10 -0.04 2.03 1.94 1gwpA5 MET 66 HG2 0.06 0.04 -0.10 -0.04 2.63 2.59 1gwpA5 MET 66 HG3 0.07 -0.02 -0.03 -0.04 2.56 2.54 1gwpA5 MET 66 HE3 0.16 0.05 -0.05 -0.04 2.10 2.22 1gwpA5 GLN 67 H 0.01 0.39 -0.50 -0.55 8.47 7.82 1gwpA5 GLN 67 HA 0.02 0.01 0.42 -0.75 4.36 4.06 1gwpA5 GLN 67 HB2 0.01 0.15 0.32 -0.04 2.15 2.58 1gwpA5 GLN 67 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1gwpA5 GLN 67 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.32 1gwpA5 GLN 67 HG3 0.01 -0.04 0.03 -0.04 2.39 2.34 1gwpA5 GLN 67 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1gwpA5 GLN 67 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1gwpA5 MET 68 H 0.02 0.61 0.03 -0.55 8.47 8.59 1gwpA5 MET 68 HA 0.01 0.02 0.40 -0.75 4.52 4.21 1gwpA5 MET 68 HB2 0.05 0.11 0.15 -0.04 2.15 2.41 1gwpA5 MET 68 HB3 0.03 -0.02 -0.06 -0.04 2.03 1.94 1gwpA5 MET 68 HG2 0.03 -0.02 0.03 -0.04 2.63 2.62 1gwpA5 MET 68 HG3 0.03 0.05 0.09 -0.04 2.56 2.69 1gwpA5 MET 68 HE3 0.10 0.04 -0.10 -0.04 2.10 2.10 1gwpA5 LEU 69 H 0.04 0.58 -0.20 -0.55 8.37 8.24 1gwpA5 LEU 69 HA 0.01 -0.05 0.47 -0.75 4.35 4.03 1gwpA5 LEU 69 HB2 0.07 0.04 -0.02 -0.04 1.64 1.69 1gwpA5 LEU 69 HB3 0.06 0.10 0.07 -0.04 1.64 1.82 1gwpA5 LEU 69 HG -0.00 -0.10 0.10 -0.04 1.64 1.60 1gwpA5 LEU 69 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1gwpA5 LEU 69 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80 1gwpA5 LYS 70 H 0.02 0.53 -0.34 -0.55 8.42 8.09 1gwpA5 LYS 70 HA 0.03 -0.03 0.44 -0.75 4.32 4.01 1gwpA5 LYS 70 HB2 0.02 0.21 0.31 -0.04 1.87 2.37 1gwpA5 LYS 70 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1gwpA5 LYS 70 HG2 0.04 -0.07 0.03 -0.04 1.46 1.42 1gwpA5 LYS 70 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1gwpA5 LYS 70 HD2 0.03 0.02 -0.12 -0.04 1.69 1.57 1gwpA5 LYS 70 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 1gwpA5 LYS 70 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1gwpA5 LYS 70 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1gwpA5 GLU 71 H 0.00 0.59 -0.04 -0.55 8.60 8.60 1gwpA5 GLU 71 HA -0.02 0.01 0.38 -0.75 4.29 3.92 1gwpA5 GLU 71 HB2 -0.01 0.12 0.17 -0.04 2.09 2.33 1gwpA5 GLU 71 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1gwpA5 GLU 71 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.29 1gwpA5 GLU 71 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 1gwpA5 THR 72 H -0.03 0.56 -0.21 -0.55 8.28 8.06 1gwpA5 THR 72 HA -0.09 0.02 0.43 -0.75 4.39 4.00 1gwpA5 THR 72 HB -0.03 0.10 0.23 -0.04 4.32 4.58 1gwpA5 THR 72 HG23 -0.08 -0.04 -0.30 -0.04 1.22 0.76 1gwpA5 ILE 73 H -0.05 0.80 0.02 -0.55 8.25 8.46 1gwpA5 ILE 73 HA -0.18 -0.05 0.32 -0.75 4.18 3.51 1gwpA5 ILE 73 HB 0.03 0.16 0.19 -0.04 1.89 2.23 1gwpA5 ILE 73 HG12 0.01 -0.02 0.01 -0.04 1.49 1.44 1gwpA5 ILE 73 HG13 0.03 0.01 -0.02 -0.04 1.21 1.19 1gwpA5 ILE 73 HG23 0.29 -0.03 -0.10 -0.04 0.93 1.05 1gwpA5 ILE 73 HD13 0.13 -0.03 -0.08 -0.04 0.88 0.86 1gwpA5 ASN 74 H -0.05 0.64 -0.24 -0.55 8.53 8.34 1gwpA5 ASN 74 HA -0.05 -0.06 0.34 -0.75 4.76 4.24 1gwpA5 ASN 74 HB2 -0.01 0.14 0.13 -0.04 2.88 3.10 1gwpA5 ASN 74 HB3 -0.04 0.13 0.04 -0.04 2.79 2.88 1gwpA5 ASN 74 HD21 -0.01 0.04 -0.03 -0.04 7.03 6.99 1gwpA5 ASN 74 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 1gwpA5 GLU 75 H -0.15 0.44 -0.38 -0.55 8.60 7.97 1gwpA5 GLU 75 HA -0.10 -0.02 0.48 -0.75 4.29 3.89 1gwpA5 GLU 75 HB2 -0.12 0.13 0.37 -0.04 2.09 2.43 1gwpA5 GLU 75 HB3 -0.14 -0.08 0.06 -0.04 1.99 1.79 1gwpA5 GLU 75 HG2 -0.06 -0.07 0.06 -0.04 2.34 2.23 1gwpA5 GLU 75 HG3 -0.06 0.06 0.02 -0.04 2.34 2.32 1gwpA5 GLU 76 H -0.45 0.67 0.10 -0.55 8.60 8.37 1gwpA5 GLU 76 HA -0.34 -0.00 0.32 -0.75 4.29 3.52 1gwpA5 GLU 76 HB2 -0.96 0.06 0.09 -0.04 2.09 1.24 1gwpA5 GLU 76 HB3 -3.16 -0.00 -0.04 -0.04 1.99 -1.26 1gwpA5 GLU 76 HG2 -0.67 -0.00 -0.06 -0.04 2.34 1.56 1gwpA5 GLU 76 HG3 -0.38 -0.03 -0.02 -0.04 2.34 1.87 1gwpA5 ALA 77 H -0.89 0.57 -0.40 -0.55 8.40 7.14 1gwpA5 ALA 77 HA 0.04 -0.07 0.42 -0.75 4.34 3.98 1gwpA5 ALA 77 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 1gwpA5 ALA 78 H -0.11 0.60 -0.00 -0.55 8.40 8.34 1gwpA5 ALA 78 HA 0.05 -0.04 0.45 -0.75 4.34 4.05 1gwpA5 ALA 78 HB3 -0.02 0.03 0.19 -0.04 1.41 1.57 1gwpA5 GLU 79 H -0.01 0.59 -0.14 -0.55 8.60 8.50 1gwpA5 GLU 79 HA 0.05 -0.00 0.37 -0.75 4.29 3.96 1gwpA5 GLU 79 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 1gwpA5 GLU 79 HB3 0.15 0.01 -0.06 -0.04 1.99 2.05 1gwpA5 GLU 79 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1gwpA5 GLU 79 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1gwpA5 TRP 80 H 0.37 0.46 -0.29 -0.55 7.97 7.97 1gwpA5 TRP 80 HA 0.24 -0.03 0.38 -0.75 4.62 4.46 1gwpA5 TRP 80 HB2 0.32 0.08 0.21 -0.04 3.23 3.81 1gwpA5 TRP 80 HB3 0.22 0.23 -0.15 -0.04 3.23 3.49 1gwpA5 TRP 80 HD1 -0.02 -0.11 -0.31 -0.04 7.22 6.74 1gwpA5 TRP 80 HE1 -0.26 -0.01 -0.06 -0.04 10.20 9.84 1gwpA5 TRP 80 HE3 0.28 0.11 -0.06 -0.04 7.59 7.88 1gwpA5 TRP 80 HZ2 -0.04 -0.02 -0.06 -0.04 7.44 7.29 1gwpA5 TRP 80 HZ3 0.27 0.01 -0.05 -0.04 7.13 7.31 1gwpA5 TRP 80 HH2 0.14 0.00 -0.05 -0.04 7.19 7.25 1gwpA5 ASP 81 H 0.26 0.54 -0.02 -0.55 8.40 8.63 1gwpA5 ASP 81 HA 0.16 0.06 0.41 -0.75 4.63 4.51 1gwpA5 ASP 81 HB2 0.14 -0.03 0.22 -0.04 2.71 2.99 1gwpA5 ASP 81 HB3 0.09 0.12 0.18 -0.04 2.70 3.05 1gwpA5 ARG 82 H 0.07 0.49 -0.12 -0.55 8.46 8.35 1gwpA5 ARG 82 HA 0.01 -0.01 0.30 -0.75 4.34 3.88 1gwpA5 ARG 82 HB2 0.02 0.03 0.15 -0.04 1.90 2.06 1gwpA5 ARG 82 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 1gwpA5 ARG 82 HG2 -0.00 -0.05 0.00 -0.04 1.67 1.57 1gwpA5 ARG 82 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 1gwpA5 ARG 82 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 1gwpA5 ARG 82 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.10 1gwpA5 LEU 83 H -0.04 0.51 -0.33 -0.55 8.37 7.97 1gwpA5 LEU 83 HA -0.24 -0.02 0.51 -0.75 4.35 3.85 1gwpA5 LEU 83 HB2 -0.38 0.05 0.21 -0.04 1.64 1.48 1gwpA5 LEU 83 HB3 -0.79 -0.10 0.02 -0.04 1.64 0.72 1gwpA5 LEU 83 HG -0.11 0.01 0.00 -0.04 1.64 1.50 1gwpA5 LEU 83 HD13 -0.08 -0.05 -0.22 -0.04 0.93 0.54 1gwpA5 LEU 83 HD23 -0.19 -0.03 -0.01 -0.04 0.89 0.61 1gwpA5 HIS 84 H -0.03 0.98 0.10 -0.55 8.41 8.91 1gwpA5 HIS 84 HA -0.08 0.19 0.95 -0.75 4.63 4.93 1gwpA5 HIS 84 HB2 -0.09 -0.06 0.19 -0.04 3.26 3.26 1gwpA5 HIS 84 HB3 -0.09 -0.06 0.04 -0.04 3.20 3.05 1gwpA5 HIS 84 HD2 -0.16 -0.01 -0.05 -0.04 6.97 6.71 1gwpA5 HIS 84 HE1 -1.39 -0.04 -0.03 -0.04 7.75 6.25 1gwpA5 PRO 85 HA 0.09 0.13 0.55 -0.51 4.44 4.70 1gwpA5 PRO 85 HB2 0.07 -0.05 0.17 -0.04 2.28 2.43 1gwpA5 PRO 85 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1gwpA5 PRO 85 HG2 0.01 -0.08 0.05 -0.04 2.03 1.97 1gwpA5 PRO 85 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1gwpA5 PRO 85 HD2 -0.00 -0.03 0.10 -0.04 3.68 3.70 1gwpA5 PRO 85 HD3 -0.06 0.46 -0.29 -0.04 3.65 3.72 1gwpA5 VAL 86 H 0.10 0.59 -0.00 -0.55 8.24 8.37 1gwpA5 VAL 86 HA 0.08 -0.07 0.24 -0.75 4.13 3.63 1gwpA5 VAL 86 HB 0.04 -0.08 0.06 -0.04 2.12 2.10 1gwpA5 VAL 86 HG13 0.03 -0.05 -0.01 -0.04 0.97 0.90 1gwpA5 VAL 86 HG23 0.07 -0.05 -0.22 -0.04 0.95 0.70 1gwpA5 HIS 87 H 0.10 -0.02 0.09 -0.55 8.41 8.03 1gwpA5 HIS 87 HA 0.04 0.01 0.39 -0.75 4.63 4.31 1gwpA5 HIS 87 HB2 0.03 0.28 -0.35 -0.04 3.26 3.18 1gwpA5 HIS 87 HB3 0.02 -0.08 0.23 -0.04 3.20 3.34 1gwpA5 HIS 87 HD2 0.03 0.09 0.04 -0.04 6.97 7.09 1gwpA5 HIS 87 HE1 0.02 -0.07 0.02 -0.04 7.75 7.68 1gwpA5 ALA 88 H 0.05 0.02 0.15 -0.55 8.40 8.07 1gwpA5 ALA 88 HA 0.07 0.08 0.45 -0.75 4.34 4.19 1gwpA5 ALA 88 HB3 0.06 -0.01 0.13 -0.04 1.41 1.55 1gwpA5 GLY 89 H 0.05 0.03 0.10 -0.55 8.43 8.06 1gwpA5 GLY 89 HA2 0.04 0.03 0.39 -0.51 4.01 3.96 1gwpA5 GLY 89 HA3 0.05 0.17 0.48 -0.51 4.01 4.20 1gwpA5 PRO 90 HA 0.03 0.16 0.48 -0.51 4.44 4.59 1gwpA5 PRO 90 HB2 0.02 0.01 0.19 -0.04 2.28 2.45 1gwpA5 PRO 90 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1gwpA5 PRO 90 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 1gwpA5 PRO 90 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1gwpA5 PRO 90 HD2 0.03 0.07 0.12 -0.04 3.68 3.86 1gwpA5 PRO 90 HD3 0.03 0.12 0.19 -0.04 3.65 3.95 1gwpA5 ILE 91 H 0.03 0.62 0.00 -0.55 8.25 8.35 1gwpA5 ILE 91 HA 0.02 0.08 0.70 -0.75 4.18 4.23 1gwpA5 ILE 91 HB 0.04 -0.07 -0.09 -0.04 1.89 1.72 1gwpA5 ILE 91 HG12 0.02 -0.03 0.05 -0.04 1.49 1.49 1gwpA5 ILE 91 HG13 0.03 -0.02 0.02 -0.04 1.21 1.20 1gwpA5 ILE 91 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 1gwpA5 ILE 91 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1gwpA5 ALA 92 H 0.01 0.10 0.14 -0.55 8.40 8.11 1gwpA5 ALA 92 HA 0.00 0.15 0.35 -0.75 4.34 4.08 1gwpA5 ALA 92 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1gwpA5 PRO 93 HA 0.01 0.10 0.52 -0.51 4.44 4.56 1gwpA5 PRO 93 HB2 0.00 0.02 0.17 -0.04 2.28 2.43 1gwpA5 PRO 93 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1gwpA5 PRO 93 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 1gwpA5 PRO 93 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1gwpA5 PRO 93 HD2 -0.00 0.07 0.12 -0.04 3.68 3.83 1gwpA5 PRO 93 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 1gwpA5 GLY 94 H -0.00 0.30 0.20 -0.55 8.43 8.37 1gwpA5 GLY 94 HA2 -0.05 0.23 0.80 -0.51 4.01 4.49 1gwpA5 GLY 94 HA3 -0.05 -0.02 0.28 -0.51 4.01 3.72 1gwpA5 GLN 95 H -0.02 0.42 -0.17 -0.55 8.47 8.16 1gwpA5 GLN 95 HA -0.06 0.12 0.45 -0.75 4.36 4.11 1gwpA5 GLN 95 HB2 -0.01 0.08 0.12 -0.04 2.15 2.30 1gwpA5 GLN 95 HB3 -0.00 0.06 0.20 -0.04 2.02 2.23 1gwpA5 GLN 95 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.32 1gwpA5 GLN 95 HG3 -0.01 -0.06 0.01 -0.04 2.39 2.28 1gwpA5 GLN 95 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1gwpA5 GLN 95 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 1gwpA5 MET 96 H -0.16 0.61 -0.34 -0.55 8.47 8.04 1gwpA5 MET 96 HA -0.29 -0.04 0.28 -0.75 4.52 3.72 1gwpA5 MET 96 HB2 -0.32 -0.01 0.01 -0.04 2.15 1.78 1gwpA5 MET 96 HB3 -0.16 0.09 -0.03 -0.04 2.03 1.88 1gwpA5 MET 96 HG2 -0.72 0.03 -0.03 -0.04 2.63 1.87 1gwpA5 MET 96 HG3 -0.42 0.01 -0.11 -0.04 2.56 1.99 1gwpA5 MET 96 HE3 -0.88 -0.01 -0.27 -0.04 2.10 0.90 1gwpA5 ARG 97 H 0.14 0.02 -0.10 -0.55 8.46 7.96 1gwpA5 ARG 97 HA 0.14 0.27 0.89 -0.75 4.34 4.89 1gwpA5 ARG 97 HB2 0.08 0.02 -0.14 -0.04 1.90 1.81 1gwpA5 ARG 97 HB3 0.14 -0.06 -0.10 -0.04 1.80 1.74 1gwpA5 ARG 97 HG2 0.09 0.14 -0.10 -0.04 1.67 1.75 1gwpA5 ARG 97 HG3 0.08 -0.02 0.08 -0.04 1.67 1.77 1gwpA5 ARG 97 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.15 1gwpA5 ARG 97 HD3 0.04 0.03 -0.07 -0.04 3.22 3.18 1gwpA5 GLU 98 H 0.14 0.11 0.12 -0.55 8.60 8.43 1gwpA5 GLU 98 HA 0.14 0.11 0.40 -0.75 4.29 4.18 1gwpA5 GLU 98 HB2 0.08 -0.10 0.16 -0.04 2.09 2.18 1gwpA5 GLU 98 HB3 0.04 0.11 0.02 -0.04 1.99 2.11 1gwpA5 GLU 98 HG2 0.15 -0.02 0.08 -0.04 2.34 2.51 1gwpA5 GLU 98 HG3 0.09 -0.01 0.06 -0.04 2.34 2.44 1gwpA5 PRO 99 HA -0.05 0.09 0.52 -0.51 4.44 4.48 1gwpA5 PRO 99 HB2 -0.49 -0.26 -0.01 -0.04 2.28 1.49 1gwpA5 PRO 99 HB3 -0.66 0.02 0.07 -0.04 2.02 1.41 1gwpA5 PRO 99 HG2 -0.92 0.00 0.06 -0.04 2.03 1.13 1gwpA5 PRO 99 HG3 -2.79 0.06 0.05 -0.04 2.03 -0.69 1gwpA5 PRO 99 HD2 -0.28 0.10 0.21 -0.04 3.68 3.68 1gwpA5 PRO 99 HD3 -0.10 0.31 0.25 -0.04 3.65 4.07 1gwpA5 ARG 100 H 0.02 0.05 0.11 -0.55 8.46 8.09 1gwpA5 ARG 100 HA 0.22 0.41 0.82 -0.75 4.34 5.04 1gwpA5 ARG 100 HB2 0.11 -0.13 0.17 -0.04 1.90 2.00 1gwpA5 ARG 100 HB3 0.17 0.07 0.25 -0.04 1.80 2.25 1gwpA5 ARG 100 HG2 0.10 0.25 0.14 -0.04 1.67 2.12 1gwpA5 ARG 100 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.62 1gwpA5 ARG 100 HD2 0.08 -0.02 0.09 -0.04 3.22 3.33 1gwpA5 ARG 100 HD3 0.05 0.18 0.06 -0.04 3.22 3.48 1gwpA5 GLY 101 H 0.04 0.12 -0.53 -0.55 8.43 7.53 1gwpA5 GLY 101 HA2 0.37 0.31 0.62 -0.51 4.01 4.80 1gwpA5 GLY 101 HA3 -0.45 0.06 0.31 -0.51 4.01 3.42 1gwpA5 SER 102 H 0.20 0.52 -0.49 -0.55 8.46 8.15 1gwpA5 SER 102 HA 0.22 0.14 0.31 -0.75 4.49 4.40 1gwpA5 SER 102 HB2 0.08 0.03 0.00 -0.04 3.95 4.03 1gwpA5 SER 102 HB3 0.11 0.15 0.06 -0.04 3.93 4.22 1gwpA5 ASP 103 H -0.05 0.03 -0.41 -0.55 8.40 7.42 1gwpA5 ASP 103 HA -0.00 -0.04 0.40 -0.75 4.63 4.23 1gwpA5 ASP 103 HB2 -0.18 -0.11 0.06 -0.04 2.71 2.44 1gwpA5 ASP 103 HB3 -0.53 0.11 -0.13 -0.04 2.70 2.12 1gwpA5 ILE 104 H -0.35 0.14 -0.28 -0.55 8.25 7.21 1gwpA5 ILE 104 HA -0.45 0.01 0.35 -0.75 4.18 3.34 1gwpA5 ILE 104 HB -0.98 0.21 0.10 -0.04 1.89 1.18 1gwpA5 ILE 104 HG12 -0.62 -0.01 0.02 -0.04 1.49 0.83 1gwpA5 ILE 104 HG13 -0.55 -0.23 0.05 -0.04 1.21 0.44 1gwpA5 ILE 104 HG23 -0.80 -0.04 0.10 -0.04 0.93 0.15 1gwpA5 ILE 104 HD13 -0.78 0.03 -0.02 -0.04 0.88 0.06 1gwpA5 ALA 105 H -0.15 0.28 -0.69 -0.55 8.40 7.29 1gwpA5 ALA 105 HA -0.12 0.07 0.46 -0.75 4.34 4.00 1gwpA5 ALA 105 HB3 0.18 -0.03 0.08 -0.04 1.41 1.59 1gwpA5 GLY 106 H -0.12 0.46 -0.25 -0.55 8.43 7.97 1gwpA5 GLY 106 HA2 -0.09 0.04 0.55 -0.51 4.01 4.00 1gwpA5 GLY 106 HA3 -0.03 0.02 0.30 -0.51 4.01 3.79 1gwpA5 THR 107 H 0.01 0.12 -0.13 -0.55 8.28 7.72 1gwpA5 THR 107 HA 0.03 0.13 0.40 -0.75 4.39 4.20 1gwpA5 THR 107 HB 0.05 -0.02 0.06 -0.04 4.32 4.36 1gwpA5 THR 107 HG23 0.04 0.00 -0.07 -0.04 1.22 1.15 1gwpA5 THR 108 H 0.04 -0.08 -0.07 -0.55 8.28 7.62 1gwpA5 THR 108 HA 0.04 0.26 0.83 -0.75 4.39 4.77 1gwpA5 THR 108 HB 0.07 -0.12 -0.02 -0.04 4.32 4.21 1gwpA5 THR 108 HG23 0.06 0.01 -0.03 -0.04 1.22 1.22 1gwpA5 SER 109 H 0.07 -0.08 -0.08 -0.55 8.46 7.81 1gwpA5 SER 109 HA 0.06 0.23 0.96 -0.75 4.49 4.99 1gwpA5 SER 109 HB2 0.22 -0.07 0.08 -0.04 3.95 4.14 1gwpA5 SER 109 HB3 0.43 -0.02 -0.04 -0.04 3.93 4.25 1gwpA5 THR 110 H -0.01 0.03 0.15 -0.55 8.28 7.90 1gwpA5 THR 110 HA -0.01 0.39 0.90 -0.75 4.39 4.91 1gwpA5 THR 110 HB -0.02 -0.06 0.19 -0.04 4.32 4.39 1gwpA5 THR 110 HG23 -0.01 0.05 -0.12 -0.04 1.22 1.10 1gwpA5 LEU 111 H -0.03 0.24 0.18 -0.55 8.37 8.21 1gwpA5 LEU 111 HA -0.05 0.10 0.45 -0.75 4.35 4.10 1gwpA5 LEU 111 HB2 -0.09 0.00 0.17 -0.04 1.64 1.68 1gwpA5 LEU 111 HB3 -0.03 0.03 0.22 -0.04 1.64 1.82 1gwpA5 LEU 111 HG 0.07 0.05 -0.29 -0.04 1.64 1.43 1gwpA5 LEU 111 HD13 -0.30 -0.03 0.05 -0.04 0.93 0.61 1gwpA5 LEU 111 HD23 -0.12 0.03 0.03 -0.04 0.89 0.79 1gwpA5 GLN 112 H -0.01 0.15 -0.00 -0.55 8.47 8.06 1gwpA5 GLN 112 HA 0.00 0.10 0.37 -0.75 4.36 4.08 1gwpA5 GLN 112 HB2 -0.05 -0.05 0.10 -0.04 2.15 2.11 1gwpA5 GLN 112 HB3 -0.07 0.10 -0.01 -0.04 2.02 2.00 1gwpA5 GLN 112 HG2 -0.01 0.06 0.08 -0.04 2.40 2.48 1gwpA5 GLN 112 HG3 0.01 -0.07 0.10 -0.04 2.39 2.39 1gwpA5 GLN 112 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 1gwpA5 GLN 112 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1gwpA5 GLU 113 H -0.08 0.01 -0.45 -0.55 8.60 7.53 1gwpA5 GLU 113 HA -0.37 0.09 0.43 -0.75 4.29 3.69 1gwpA5 GLU 113 HB2 -0.07 0.00 0.19 -0.04 2.09 2.17 1gwpA5 GLU 113 HB3 -0.41 0.04 0.00 -0.04 1.99 1.58 1gwpA5 GLU 113 HG2 -0.45 0.08 0.09 -0.04 2.34 2.01 1gwpA5 GLU 113 HG3 -0.19 -0.04 0.07 -0.04 2.34 2.14 1gwpA5 GLN 114 H 0.03 0.47 -0.06 -0.55 8.47 8.36 1gwpA5 GLN 114 HA 0.40 0.01 0.45 -0.75 4.36 4.46 1gwpA5 GLN 114 HB2 -0.00 0.04 0.23 -0.04 2.15 2.37 1gwpA5 GLN 114 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.92 1gwpA5 GLN 114 HG2 -0.16 0.04 -0.02 -0.04 2.40 2.22 1gwpA5 GLN 114 HG3 0.06 -0.06 0.01 -0.04 2.39 2.36 1gwpA5 GLN 114 HE21 -0.18 -0.04 -0.17 -0.04 6.97 6.54 1gwpA5 GLN 114 HE22 -0.06 0.05 -0.36 -0.04 7.69 7.29 1gwpA5 ILE 115 H 0.01 0.50 -0.18 -0.55 8.25 8.03 1gwpA5 ILE 115 HA 0.05 0.02 0.42 -0.75 4.18 3.92 1gwpA5 ILE 115 HB -0.00 0.16 0.20 -0.04 1.89 2.21 1gwpA5 ILE 115 HG12 0.09 0.02 -0.29 -0.04 1.49 1.27 1gwpA5 ILE 115 HG13 0.24 -0.05 -0.01 -0.04 1.21 1.34 1gwpA5 ILE 115 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 1gwpA5 ILE 115 HD13 0.12 -0.05 -0.10 -0.04 0.88 0.80 1gwpA5 GLY 116 H -0.10 0.47 -0.06 -0.55 8.43 8.19 1gwpA5 GLY 116 HA2 -0.21 0.05 0.31 -0.51 4.01 3.64 1gwpA5 GLY 116 HA3 -0.06 0.08 0.37 -0.51 4.01 3.89 1gwpA5 TRP 117 H -0.03 0.54 -0.02 -0.55 7.97 7.91 1gwpA5 TRP 117 HA 0.01 0.05 0.42 -0.75 4.62 4.34 1gwpA5 TRP 117 HB2 -0.06 0.05 0.22 -0.04 3.23 3.39 1gwpA5 TRP 117 HB3 -0.03 -0.05 0.07 -0.04 3.23 3.18 1gwpA5 TRP 117 HD1 0.01 0.04 0.03 -0.04 7.22 7.25 1gwpA5 TRP 117 HE1 -0.04 0.12 -0.18 -0.04 10.20 10.06 1gwpA5 TRP 117 HE3 -0.10 -0.01 -0.26 -0.04 7.59 7.18 1gwpA5 TRP 117 HZ2 -0.04 0.18 0.02 -0.04 7.44 7.57 1gwpA5 TRP 117 HZ3 -0.09 -0.04 -0.16 -0.04 7.13 6.80 1gwpA5 TRP 117 HH2 -0.05 -0.05 -0.07 -0.04 7.19 6.98 1gwpA5 MET 118 H 0.16 0.47 -0.30 -0.55 8.47 8.25 1gwpA5 MET 118 HA 0.09 0.23 0.44 -0.75 4.52 4.52 1gwpA5 MET 118 HB2 0.06 0.14 0.23 -0.04 2.15 2.54 1gwpA5 MET 118 HB3 0.04 -0.05 -0.01 -0.04 2.03 1.97 1gwpA5 MET 118 HG2 0.03 0.02 0.18 -0.04 2.63 2.82 1gwpA5 MET 118 HG3 0.03 0.02 0.08 -0.04 2.56 2.65 1gwpA5 MET 118 HE3 -0.02 -0.04 -0.13 -0.04 2.10 1.87 1gwpA5 THR 119 H 0.08 0.31 -0.45 -0.55 8.28 7.67 1gwpA5 THR 119 HA 0.05 0.13 0.90 -0.75 4.39 4.71 1gwpA5 THR 119 HB 0.02 -0.00 0.16 -0.04 4.32 4.46 1gwpA5 THR 119 HG23 0.02 -0.05 0.17 -0.04 1.22 1.31 1gwpA5 HIS 120 H 0.20 0.23 -0.31 -0.55 8.41 7.98 1gwpA5 HIS 120 HA 0.02 0.06 0.59 -0.75 4.63 4.54 1gwpA5 HIS 120 HB2 0.11 -0.06 0.05 -0.04 3.26 3.32 1gwpA5 HIS 120 HB3 0.16 0.13 0.14 -0.04 3.20 3.59 1gwpA5 HIS 120 HD2 0.24 -0.02 -0.07 -0.04 6.97 7.07 1gwpA5 HIS 120 HE1 0.01 -0.02 0.03 -0.04 7.75 7.73 1gwpA5 ASN 121 H -0.91 0.16 0.00 -0.55 8.53 7.23 1gwpA5 ASN 121 HA -0.09 0.14 0.88 -0.75 4.76 4.93 1gwpA5 ASN 121 HB2 -0.07 0.03 -0.08 -0.04 2.88 2.72 1gwpA5 ASN 121 HB3 -0.17 -0.02 0.17 -0.04 2.79 2.73 1gwpA5 ASN 121 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 1gwpA5 ASN 121 HD22 -0.03 -0.03 -0.02 -0.04 7.74 7.63 1gwpA5 PRO 122 HA -0.04 0.11 0.38 -0.51 4.44 4.38 1gwpA5 PRO 122 HB2 0.01 0.11 -0.09 -0.04 2.28 2.26 1gwpA5 PRO 122 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1gwpA5 PRO 122 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 1gwpA5 PRO 122 HG3 -0.01 0.01 0.05 -0.04 2.03 2.03 1gwpA5 PRO 122 HD2 -0.05 0.05 0.19 -0.04 3.68 3.83 1gwpA5 PRO 122 HD3 -0.06 0.10 0.28 -0.04 3.65 3.93 1gwpA5 PRO 123 HA 0.14 0.01 0.52 -0.51 4.44 4.60 1gwpA5 PRO 123 HB2 0.05 -0.01 0.06 -0.04 2.28 2.34 1gwpA5 PRO 123 HB3 0.06 0.07 0.04 -0.04 2.02 2.15 1gwpA5 PRO 123 HG2 0.03 -0.08 0.13 -0.04 2.03 2.06 1gwpA5 PRO 123 HG3 0.02 -0.00 0.11 -0.04 2.03 2.12 1gwpA5 PRO 123 HD2 0.01 -0.00 0.17 -0.04 3.68 3.82 1gwpA5 PRO 123 HD3 -0.00 0.05 0.25 -0.04 3.65 3.91 1gwpA5 ILE 124 H 0.20 0.66 0.33 -0.55 8.25 8.89 1gwpA5 ILE 124 HA 0.05 0.15 0.53 -0.75 4.18 4.16 1gwpA5 ILE 124 HB 0.15 -0.06 0.12 -0.04 1.89 2.06 1gwpA5 ILE 124 HG12 -0.07 -0.05 -0.00 -0.04 1.49 1.33 1gwpA5 ILE 124 HG13 0.07 0.08 -0.11 -0.04 1.21 1.21 1gwpA5 ILE 124 HG23 -0.18 -0.02 -0.14 -0.04 0.93 0.54 1gwpA5 ILE 124 HD13 0.40 0.03 0.04 -0.04 0.88 1.32 1gwpA5 PRO 125 HA -0.00 0.14 0.50 -0.51 4.44 4.57 1gwpA5 PRO 125 HB2 -0.00 -0.14 0.24 -0.04 2.28 2.34 1gwpA5 PRO 125 HB3 0.01 0.12 0.14 -0.04 2.02 2.26 1gwpA5 PRO 125 HG2 0.08 -0.01 0.05 -0.04 2.03 2.11 1gwpA5 PRO 125 HG3 0.05 0.11 0.09 -0.04 2.03 2.25 1gwpA5 PRO 125 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 1gwpA5 PRO 125 HD3 0.04 0.41 0.31 -0.04 3.65 4.36 1gwpA5 VAL 126 H -0.05 0.75 -0.55 -0.55 8.24 7.84 1gwpA5 VAL 126 HA -0.33 0.01 0.27 -0.75 4.13 3.33 1gwpA5 VAL 126 HB -0.20 -0.00 0.05 -0.04 2.12 1.93 1gwpA5 VAL 126 HG13 0.02 -0.03 0.10 -0.04 0.97 1.02 1gwpA5 VAL 126 HG23 -0.28 -0.03 0.03 -0.04 0.95 0.63 1gwpA5 GLY 127 H -0.07 0.10 -0.47 -0.55 8.43 7.44 1gwpA5 GLY 127 HA2 -0.05 0.09 0.22 -0.51 4.01 3.76 1gwpA5 GLY 127 HA3 -0.07 0.09 0.43 -0.51 4.01 3.95 1gwpA5 GLU 128 H -0.05 0.06 0.01 -0.55 8.60 8.07 1gwpA5 GLU 128 HA -0.04 0.16 0.40 -0.75 4.29 4.06 1gwpA5 GLU 128 HB2 -0.02 -0.05 0.20 -0.04 2.09 2.18 1gwpA5 GLU 128 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1gwpA5 GLU 128 HG2 0.00 -0.01 0.10 -0.04 2.34 2.39 1gwpA5 GLU 128 HG3 -0.01 0.11 0.13 -0.04 2.34 2.53 1gwpA5 ILE 129 H -0.17 0.74 -0.26 -0.55 8.25 8.00 1gwpA5 ILE 129 HA -0.22 0.05 0.38 -0.75 4.18 3.63 1gwpA5 ILE 129 HB -0.56 0.03 0.04 -0.04 1.89 1.36 1gwpA5 ILE 129 HG12 -0.16 0.00 -0.06 -0.04 1.49 1.23 1gwpA5 ILE 129 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.06 1gwpA5 ILE 129 HG23 -1.70 -0.02 -0.18 -0.04 0.93 -1.01 1gwpA5 ILE 129 HD13 -0.08 -0.03 -0.42 -0.04 0.88 0.31 1gwpA5 TYR 130 H -0.35 0.60 -0.04 -0.55 8.29 7.95 1gwpA5 TYR 130 HA -0.60 -0.06 0.36 -0.75 4.56 3.50 1gwpA5 TYR 130 HB2 -0.39 0.32 0.26 -0.04 3.06 3.20 1gwpA5 TYR 130 HB3 -0.22 0.08 0.07 -0.04 2.98 2.87 1gwpA5 TYR 130 HD2 -0.30 -0.03 -0.07 -0.04 7.15 6.71 1gwpA5 TYR 130 HE2 -0.01 -0.05 0.04 -0.04 6.85 6.80 1gwpA5 LYS 131 H -0.07 0.73 -0.32 -0.55 8.42 8.21 1gwpA5 LYS 131 HA -0.08 -0.07 0.39 -0.75 4.32 3.80 1gwpA5 LYS 131 HB2 -0.07 0.03 0.09 -0.04 1.87 1.88 1gwpA5 LYS 131 HB3 -0.05 0.05 0.18 -0.04 1.79 1.93 1gwpA5 LYS 131 HG2 -0.03 -0.20 -0.16 -0.04 1.46 1.03 1gwpA5 LYS 131 HG3 -0.05 0.30 0.01 -0.04 1.46 1.68 1gwpA5 LYS 131 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.69 1gwpA5 LYS 131 HD3 0.00 0.07 -0.08 -0.04 1.68 1.62 1gwpA5 LYS 131 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 1gwpA5 LYS 131 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1gwpA5 ARG 132 H -0.01 0.61 -0.11 -0.55 8.46 8.39 1gwpA5 ARG 132 HA 0.06 0.01 0.43 -0.75 4.34 4.09 1gwpA5 ARG 132 HB2 0.08 0.17 0.19 -0.04 1.90 2.30 1gwpA5 ARG 132 HB3 0.24 -0.01 0.01 -0.04 1.80 2.00 1gwpA5 ARG 132 HG2 0.07 -0.03 0.06 -0.04 1.67 1.73 1gwpA5 ARG 132 HG3 0.11 -0.00 0.01 -0.04 1.67 1.75 1gwpA5 ARG 132 HD2 0.17 0.00 -0.07 -0.04 3.22 3.29 1gwpA5 ARG 132 HD3 0.10 -0.06 -0.01 -0.04 3.22 3.21 1gwpA5 TRP 133 H 0.21 0.54 -0.19 -0.55 7.97 7.98 1gwpA5 TRP 133 HA -0.08 0.02 0.40 -0.75 4.62 4.20 1gwpA5 TRP 133 HB2 -0.19 0.10 0.23 -0.04 3.23 3.32 1gwpA5 TRP 133 HB3 -0.14 -0.07 0.02 -0.04 3.23 3.00 1gwpA5 TRP 133 HD1 -0.16 -0.02 -0.10 -0.04 7.22 6.90 1gwpA5 TRP 133 HE1 -0.79 0.02 -0.11 -0.04 10.20 9.27 1gwpA5 TRP 133 HE3 -0.01 -0.02 -0.06 -0.04 7.59 7.47 1gwpA5 TRP 133 HZ2 -0.94 0.05 -0.16 -0.04 7.44 6.35 1gwpA5 TRP 133 HZ3 -0.06 -0.03 -0.20 -0.04 7.13 6.80 1gwpA5 TRP 133 HH2 -0.20 -0.26 -0.23 -0.04 7.19 6.46 1gwpA5 ILE 134 H -0.07 0.77 0.11 -0.55 8.25 8.51 1gwpA5 ILE 134 HA -0.06 -0.03 0.37 -0.75 4.18 3.70 1gwpA5 ILE 134 HB -0.09 0.17 0.14 -0.04 1.89 2.06 1gwpA5 ILE 134 HG12 -0.23 -0.05 0.02 -0.04 1.49 1.19 1gwpA5 ILE 134 HG13 -0.63 0.07 0.09 -0.04 1.21 0.70 1gwpA5 ILE 134 HG23 0.10 -0.03 -0.13 -0.04 0.93 0.83 1gwpA5 ILE 134 HD13 -0.26 -0.01 -0.10 -0.04 0.88 0.47 1gwpA5 ILE 135 H 0.02 0.62 -0.32 -0.55 8.25 8.02 1gwpA5 ILE 135 HA -0.01 -0.08 0.39 -0.75 4.18 3.72 1gwpA5 ILE 135 HB 0.03 0.28 0.20 -0.04 1.89 2.36 1gwpA5 ILE 135 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 1gwpA5 ILE 135 HG13 0.04 0.00 0.09 -0.04 1.21 1.31 1gwpA5 ILE 135 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.78 1gwpA5 ILE 135 HD13 0.12 0.03 -0.13 -0.04 0.88 0.85 1gwpA5 LEU 136 H 0.04 0.51 -0.38 -0.55 8.37 7.99 1gwpA5 LEU 136 HA 0.00 -0.04 0.43 -0.75 4.35 4.00 1gwpA5 LEU 136 HB2 0.02 0.25 0.39 -0.04 1.64 2.25 1gwpA5 LEU 136 HB3 -0.06 -0.12 0.05 -0.04 1.64 1.48 1gwpA5 LEU 136 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 1gwpA5 LEU 136 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1gwpA5 LEU 136 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1gwpA5 GLY 137 H -0.02 0.53 -0.06 -0.55 8.43 8.34 1gwpA5 GLY 137 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 1gwpA5 GLY 137 HA3 -0.01 0.02 0.42 -0.51 4.01 3.93 1gwpA5 LEU 138 H -0.06 0.70 0.03 -0.55 8.37 8.49 1gwpA5 LEU 138 HA -0.03 -0.03 0.36 -0.75 4.35 3.89 1gwpA5 LEU 138 HB2 -0.12 0.13 0.17 -0.04 1.64 1.79 1gwpA5 LEU 138 HB3 -0.15 -0.07 -0.02 -0.04 1.64 1.35 1gwpA5 LEU 138 HG -0.34 0.04 0.00 -0.04 1.64 1.31 1gwpA5 LEU 138 HD13 -0.76 -0.01 -0.09 -0.04 0.93 0.03 1gwpA5 LEU 138 HD23 -0.63 -0.02 -0.01 -0.04 0.89 0.19 1gwpA5 ASN 139 H -0.02 0.72 -0.24 -0.55 8.53 8.44 1gwpA5 ASN 139 HA -0.01 -0.04 0.40 -0.75 4.76 4.36 1gwpA5 ASN 139 HB2 -0.00 0.08 0.13 -0.04 2.88 3.05 1gwpA5 ASN 139 HB3 0.00 0.17 0.14 -0.04 2.79 3.06 1gwpA5 ASN 139 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 1gwpA5 ASN 139 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1gwpA5 LYS 140 H 0.00 0.55 -0.09 -0.55 8.42 8.32 1gwpA5 LYS 140 HA 0.02 0.00 0.42 -0.75 4.32 4.00 1gwpA5 LYS 140 HB2 -0.00 0.13 0.18 -0.04 1.87 2.14 1gwpA5 LYS 140 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1gwpA5 LYS 140 HG2 0.02 -0.05 0.10 -0.04 1.46 1.49 1gwpA5 LYS 140 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1gwpA5 LYS 140 HD2 0.00 0.06 -0.03 -0.04 1.69 1.69 1gwpA5 LYS 140 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 1gwpA5 LYS 140 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1gwpA5 LYS 140 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1gwpA5 ILE 141 H 0.03 0.62 -0.28 -0.55 8.25 8.08 1gwpA5 ILE 141 HA 0.08 -0.02 0.47 -0.75 4.18 3.96 1gwpA5 ILE 141 HB 0.10 0.22 0.23 -0.04 1.89 2.40 1gwpA5 ILE 141 HG12 0.09 -0.09 0.13 -0.04 1.49 1.58 1gwpA5 ILE 141 HG13 0.07 0.01 -0.03 -0.04 1.21 1.23 1gwpA5 ILE 141 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.80 1gwpA5 ILE 141 HD13 0.26 -0.04 -0.19 -0.04 0.88 0.88 1gwpA5 VAL 142 H -0.01 0.55 0.01 -0.55 8.24 8.24 1gwpA5 VAL 142 HA -0.08 0.04 0.45 -0.75 4.13 3.80 1gwpA5 VAL 142 HB -0.01 0.09 0.19 -0.04 2.12 2.36 1gwpA5 VAL 142 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 1gwpA5 VAL 142 HG23 -0.06 -0.02 -0.16 -0.04 0.95 0.67 1gwpA5 ARG 143 H 0.04 0.43 -0.40 -0.55 8.46 7.97 1gwpA5 ARG 143 HA 0.04 -0.00 0.42 -0.75 4.34 4.05 1gwpA5 ARG 143 HB2 0.02 0.01 0.08 -0.04 1.90 1.98 1gwpA5 ARG 143 HB3 0.03 0.18 0.19 -0.04 1.80 2.17 1gwpA5 ARG 143 HG2 0.03 0.02 -0.10 -0.04 1.67 1.58 1gwpA5 ARG 143 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1gwpA5 ARG 143 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1gwpA5 ARG 143 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1gwpA5 MET 144 H 0.09 0.45 -0.09 -0.55 8.47 8.38 1gwpA5 MET 144 HA 0.05 0.03 0.43 -0.75 4.52 4.28 1gwpA5 MET 144 HB2 0.07 -0.01 0.14 -0.04 2.15 2.32 1gwpA5 MET 144 HB3 0.18 0.07 0.15 -0.04 2.03 2.39 1gwpA5 MET 144 HG2 0.02 -0.01 0.06 -0.04 2.63 2.67 1gwpA5 MET 144 HG3 0.03 -0.09 0.01 -0.04 2.56 2.47 1gwpA5 MET 144 HE3 0.03 -0.03 -0.05 -0.04 2.10 2.00 1gwpA5 TYR 145 H 0.35 0.43 -0.13 -0.55 8.29 8.38 1gwpA5 TYR 145 HA -0.01 -0.04 0.36 -0.75 4.56 4.12 1gwpA5 TYR 145 HB2 0.03 0.05 0.22 -0.04 3.06 3.32 1gwpA5 TYR 145 HB3 0.01 -0.05 -0.06 -0.04 2.98 2.84 1gwpA5 TYR 145 HD2 0.00 0.04 0.03 -0.04 7.15 7.19 1gwpA5 TYR 145 HE2 -0.07 -0.06 -0.00 -0.04 6.85 6.68 1gwpA5 SER 146 H 0.14 0.51 -0.13 -0.55 8.46 8.44 1gwpA5 SER 146 HA 0.06 -0.02 0.40 -0.75 4.49 4.19 1gwpA5 SER 146 HB2 0.03 -0.10 0.11 -0.04 3.95 3.95 1gwpA5 SER 146 HB3 0.04 0.18 0.01 -0.04 3.93 4.12 1gwpA5 PRO 147 HA 0.04 0.18 0.47 -0.51 4.44 4.62 1gwpA5 PRO 147 HB2 0.05 -0.14 0.01 -0.04 2.28 2.15 1gwpA5 PRO 147 HB3 0.08 0.07 0.05 -0.04 2.02 2.18 1gwpA5 PRO 147 HG2 0.05 -0.05 0.07 -0.04 2.03 2.06 1gwpA5 PRO 147 HG3 0.09 0.05 0.07 -0.04 2.03 2.20 1gwpA5 PRO 147 HD2 0.06 0.07 0.19 -0.04 3.68 3.96 1gwpA5 PRO 147 HD3 0.11 0.15 0.12 -0.04 3.65 3.99 1gwpA5 THR 148 H 0.02 0.14 -0.02 -0.55 8.28 7.88 1gwpA5 THR 148 HA 0.02 0.22 0.88 -0.75 4.39 4.75 1gwpA5 THR 148 HB 0.01 0.09 -0.02 -0.04 4.32 4.35 1gwpA5 THR 148 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 1gwpA5 SER 149 H 0.02 0.16 -0.27 -0.55 8.46 7.83 1gwpA5 SER 149 HA 0.02 -0.01 0.32 -0.75 4.49 4.07 1gwpA5 SER 149 HB2 0.01 0.13 -0.35 -0.04 3.95 3.70 1gwpA5 SER 149 HB3 0.01 -0.02 0.20 -0.04 3.93 4.09 1gwpA5 ILE 150 H 0.02 0.20 0.07 -0.55 8.25 8.00 1gwpA5 ILE 150 HA 0.02 0.18 0.85 -0.75 4.18 4.47 1gwpA5 ILE 150 HB 0.03 -0.03 0.03 -0.04 1.89 1.88 1gwpA5 ILE 150 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 1gwpA5 ILE 150 HG13 0.02 0.36 -0.68 -0.04 1.21 0.86 1gwpA5 ILE 150 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 1gwpA5 ILE 150 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 1gwpA5 LEU 151 H 0.01 0.19 0.03 -0.55 8.37 8.06 1gwpA5 LEU 151 HA 0.01 0.05 0.19 -0.75 4.35 3.85 1gwpA5 LEU 151 HB2 0.02 -0.02 -0.17 -0.04 1.64 1.43 1gwpA5 LEU 151 HB3 0.02 0.09 0.05 -0.04 1.64 1.75 1gwpA5 LEU 151 HG 0.01 -0.03 0.06 -0.04 1.64 1.64 1gwpA5 LEU 151 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1gwpA5 LEU 151 HD23 0.01 0.01 0.05 -0.04 0.89 0.93