============================================================================= 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 -0.334 -7.394 0.694 -99.200 -91.000 TRP 23 1.040 -0.149 9.952 8.710 -99.200 -91.000 TRP6 23 1.020 -1.317 11.335 7.215 -99.200 -91.000 PHE 32 1.000 -7.926 13.419 11.636 -99.200 -91.000 PHE 40 1.000 -4.184 8.921 5.290 -99.200 -91.000 HIS 62 0.900 -7.367 12.961 16.130 -99.200 -91.000 TRP 80 1.040 -18.479 0.697 -4.854 -99.200 -91.000 TRP6 80 1.020 -17.527 2.715 -5.583 -99.200 -91.000 HIS 84 0.900 -20.011 -1.236 -8.428 -99.200 -91.000 HIS 87 0.900 -29.775 -9.553 -4.274 -99.200 -91.000 TRP 117 1.040 -13.924 -8.479 -5.135 -99.200 -91.000 TRP6 117 1.020 -14.330 -8.697 -2.832 -99.200 -91.000 HIS 120 0.900 -12.393 -11.990 -10.702 -99.200 -91.000 TYR 130 0.840 -10.683 1.005 2.838 -99.200 -91.000 TRP 133 1.040 -15.359 4.318 -0.622 -99.200 -91.000 TRP6 133 1.020 -16.520 2.527 0.356 -99.200 -91.000 TYR 145 0.840 -10.182 19.560 12.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwpA20 PRO 1 HA -0.04 -0.19 0.15 -0.51 4.44 3.85 1gwpA20 PRO 1 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.27 1gwpA20 PRO 1 HB3 -0.05 0.09 0.07 -0.04 2.02 2.10 1gwpA20 PRO 1 HG2 -0.02 0.00 -0.07 -0.04 2.03 1.90 1gwpA20 PRO 1 HG3 -0.04 0.01 0.02 -0.04 2.03 1.98 1gwpA20 PRO 1 HD2 -0.01 0.21 0.03 -0.04 3.68 3.87 1gwpA20 PRO 1 HD3 -0.04 -0.21 0.06 -0.04 3.65 3.42 1gwpA20 ILE 2 H -0.01 0.25 0.06 -0.55 8.25 8.00 1gwpA20 ILE 2 HA 0.04 0.14 1.06 -0.75 4.18 4.67 1gwpA20 ILE 2 HB 0.01 0.09 0.04 -0.04 1.89 1.99 1gwpA20 ILE 2 HG12 0.10 -0.02 -0.23 -0.04 1.49 1.30 1gwpA20 ILE 2 HG13 0.07 -0.14 -0.30 -0.04 1.21 0.79 1gwpA20 ILE 2 HG23 0.01 0.03 -0.22 -0.04 0.93 0.72 1gwpA20 ILE 2 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.75 1gwpA20 VAL 3 H 0.00 0.72 0.35 -0.55 8.24 8.77 1gwpA20 VAL 3 HA -0.00 0.13 0.68 -0.75 4.13 4.18 1gwpA20 VAL 3 HB -0.00 -0.01 0.11 -0.04 2.12 2.17 1gwpA20 VAL 3 HG13 -0.00 -0.01 -0.37 -0.04 0.97 0.55 1gwpA20 VAL 3 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.71 1gwpA20 GLN 4 H -0.01 0.16 0.17 -0.55 8.47 8.24 1gwpA20 GLN 4 HA -0.01 0.16 0.92 -0.75 4.36 4.68 1gwpA20 GLN 4 HB2 -0.01 0.05 -0.05 -0.04 2.15 2.11 1gwpA20 GLN 4 HB3 -0.00 -0.00 -0.01 -0.04 2.02 1.97 1gwpA20 GLN 4 HG2 -0.01 -0.03 0.08 -0.04 2.40 2.41 1gwpA20 GLN 4 HG3 -0.00 0.03 -0.05 -0.04 2.39 2.33 1gwpA20 GLN 4 HE21 -0.00 0.03 -0.02 -0.04 6.97 6.94 1gwpA20 GLN 4 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 1gwpA20 ASN 5 H -0.02 0.60 0.39 -0.55 8.53 8.95 1gwpA20 ASN 5 HA -0.01 0.22 0.88 -0.75 4.76 5.09 1gwpA20 ASN 5 HB2 -0.02 -0.14 0.09 -0.04 2.88 2.77 1gwpA20 ASN 5 HB3 -0.02 0.08 0.06 -0.04 2.79 2.87 1gwpA20 ASN 5 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 1gwpA20 ASN 5 HD22 -0.04 0.01 -0.13 -0.04 7.74 7.54 1gwpA20 LEU 6 H -0.01 0.18 0.16 -0.55 8.37 8.15 1gwpA20 LEU 6 HA -0.01 0.11 0.33 -0.75 4.35 4.03 1gwpA20 LEU 6 HB2 -0.01 -0.03 0.17 -0.04 1.64 1.74 1gwpA20 LEU 6 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 1gwpA20 LEU 6 HG -0.01 0.00 0.03 -0.04 1.64 1.62 1gwpA20 LEU 6 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1gwpA20 LEU 6 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1gwpA20 GLN 7 H -0.01 -0.02 -0.31 -0.55 8.47 7.58 1gwpA20 GLN 7 HA -0.01 0.03 0.29 -0.75 4.36 3.91 1gwpA20 GLN 7 HB2 -0.02 -0.08 -0.01 -0.04 2.15 1.99 1gwpA20 GLN 7 HB3 -0.02 0.08 -0.13 -0.04 2.02 1.91 1gwpA20 GLN 7 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 1gwpA20 GLN 7 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 1gwpA20 GLN 7 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1gwpA20 GLN 7 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.68 1gwpA20 GLY 8 H -0.01 0.18 -0.30 -0.55 8.43 7.76 1gwpA20 GLY 8 HA2 -0.01 0.18 0.94 -0.51 4.01 4.61 1gwpA20 GLY 8 HA3 -0.01 0.02 0.26 -0.51 4.01 3.77 1gwpA20 GLN 9 H -0.01 0.23 0.24 -0.55 8.47 8.37 1gwpA20 GLN 9 HA -0.01 0.12 0.45 -0.75 4.36 4.17 1gwpA20 GLN 9 HB2 -0.02 -0.07 -0.43 -0.04 2.15 1.59 1gwpA20 GLN 9 HB3 -0.02 0.02 -0.13 -0.04 2.02 1.84 1gwpA20 GLN 9 HG2 -0.01 -0.04 0.18 -0.04 2.40 2.49 1gwpA20 GLN 9 HG3 -0.01 0.27 0.25 -0.04 2.39 2.86 1gwpA20 GLN 9 HE21 -0.02 0.05 0.03 -0.04 6.97 6.99 1gwpA20 GLN 9 HE22 -0.03 -0.04 -0.00 -0.04 7.69 7.58 1gwpA20 MET 10 H -0.01 0.23 0.16 -0.55 8.47 8.31 1gwpA20 MET 10 HA -0.01 0.12 0.89 -0.75 4.52 4.76 1gwpA20 MET 10 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1gwpA20 MET 10 HB3 0.00 0.06 0.11 -0.04 2.03 2.17 1gwpA20 MET 10 HG2 0.01 -0.04 -0.22 -0.04 2.63 2.34 1gwpA20 MET 10 HG3 -0.00 0.12 -0.20 -0.04 2.56 2.44 1gwpA20 MET 10 HE3 -0.00 0.01 -0.27 -0.04 2.10 1.80 1gwpA20 VAL 11 H -0.03 0.68 0.44 -0.55 8.24 8.79 1gwpA20 VAL 11 HA -0.08 0.13 0.89 -0.75 4.13 4.31 1gwpA20 VAL 11 HB -0.18 -0.01 0.12 -0.04 2.12 2.01 1gwpA20 VAL 11 HG13 -0.07 -0.02 -0.36 -0.04 0.97 0.48 1gwpA20 VAL 11 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 1gwpA20 HIS 12 H -0.31 0.08 0.20 -0.55 8.41 7.84 1gwpA20 HIS 12 HA -0.02 0.21 0.94 -0.75 4.63 5.01 1gwpA20 HIS 12 HB2 -0.03 0.01 0.10 -0.04 3.26 3.30 1gwpA20 HIS 12 HB3 -0.02 0.01 0.06 -0.04 3.20 3.20 1gwpA20 HIS 12 HD2 -0.03 0.04 0.03 -0.04 6.97 6.97 1gwpA20 HIS 12 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 1gwpA20 GLN 13 H 0.11 0.72 0.28 -0.55 8.47 9.03 1gwpA20 GLN 13 HA 0.09 0.12 0.92 -0.75 4.36 4.73 1gwpA20 GLN 13 HB2 0.02 -0.04 0.17 -0.04 2.15 2.26 1gwpA20 GLN 13 HB3 0.01 -0.02 -0.09 -0.04 2.02 1.88 1gwpA20 GLN 13 HG2 0.02 0.17 0.03 -0.04 2.40 2.58 1gwpA20 GLN 13 HG3 0.02 0.14 0.07 -0.04 2.39 2.57 1gwpA20 GLN 13 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1gwpA20 GLN 13 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1gwpA20 ALA 14 H 0.22 -0.05 -0.07 -0.55 8.40 7.95 1gwpA20 ALA 14 HA -0.05 -0.14 0.32 -0.75 4.34 3.71 1gwpA20 ALA 14 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1gwpA20 ILE 15 H -0.03 0.00 0.13 -0.55 8.25 7.80 1gwpA20 ILE 15 HA -0.04 0.19 0.59 -0.75 4.18 4.16 1gwpA20 ILE 15 HB -0.05 -0.09 0.14 -0.04 1.89 1.85 1gwpA20 ILE 15 HG12 -0.05 0.00 0.15 -0.04 1.49 1.55 1gwpA20 ILE 15 HG13 -0.08 0.09 0.14 -0.04 1.21 1.31 1gwpA20 ILE 15 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.80 1gwpA20 ILE 15 HD13 -0.11 -0.01 0.01 -0.04 0.88 0.73 1gwpA20 SER 16 H -0.02 0.12 0.21 -0.55 8.46 8.22 1gwpA20 SER 16 HA 0.00 0.38 1.04 -0.75 4.49 5.16 1gwpA20 SER 16 HB2 -0.00 0.19 0.05 -0.04 3.95 4.15 1gwpA20 SER 16 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1gwpA20 PRO 17 HA 0.03 0.15 0.58 -0.51 4.44 4.68 1gwpA20 PRO 17 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 1gwpA20 PRO 17 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 1gwpA20 PRO 17 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 1gwpA20 PRO 17 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 1gwpA20 PRO 17 HD2 0.01 0.07 0.27 -0.04 3.68 4.00 1gwpA20 PRO 17 HD3 0.01 0.31 0.26 -0.04 3.65 4.18 1gwpA20 ARG 18 H 0.02 0.22 0.07 -0.55 8.46 8.21 1gwpA20 ARG 18 HA 0.04 0.12 0.41 -0.75 4.34 4.15 1gwpA20 ARG 18 HB2 0.02 -0.00 0.11 -0.04 1.90 1.99 1gwpA20 ARG 18 HB3 0.03 0.07 -0.04 -0.04 1.80 1.82 1gwpA20 ARG 18 HG2 0.02 0.03 0.06 -0.04 1.67 1.74 1gwpA20 ARG 18 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 1gwpA20 ARG 18 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1gwpA20 ARG 18 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1gwpA20 THR 19 H 0.03 0.01 -0.49 -0.55 8.28 7.28 1gwpA20 THR 19 HA 0.07 0.14 0.50 -0.75 4.39 4.35 1gwpA20 THR 19 HB 0.01 -0.10 0.08 -0.04 4.32 4.27 1gwpA20 THR 19 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.08 1gwpA20 LEU 20 H 0.05 0.45 -0.05 -0.55 8.37 8.27 1gwpA20 LEU 20 HA 0.17 0.03 0.41 -0.75 4.35 4.21 1gwpA20 LEU 20 HB2 0.06 0.08 0.23 -0.04 1.64 1.97 1gwpA20 LEU 20 HB3 0.10 0.04 0.01 -0.04 1.64 1.74 1gwpA20 LEU 20 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 1gwpA20 LEU 20 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 1gwpA20 LEU 20 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 1gwpA20 ASN 21 H 0.08 0.60 -0.24 -0.55 8.53 8.43 1gwpA20 ASN 21 HA 0.08 0.05 0.35 -0.75 4.76 4.49 1gwpA20 ASN 21 HB2 0.05 0.21 0.14 -0.04 2.88 3.24 1gwpA20 ASN 21 HB3 0.06 0.01 0.10 -0.04 2.79 2.91 1gwpA20 ASN 21 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.97 1gwpA20 ASN 21 HD22 0.03 0.00 -0.03 -0.04 7.74 7.69 1gwpA20 ALA 22 H 0.09 0.54 -0.10 -0.55 8.40 8.38 1gwpA20 ALA 22 HA 0.06 0.01 0.36 -0.75 4.34 4.02 1gwpA20 ALA 22 HB3 0.09 0.02 0.14 -0.04 1.41 1.61 1gwpA20 TRP 23 H 0.30 0.71 -0.26 -0.55 7.97 8.17 1gwpA20 TRP 23 HA 0.04 -0.05 0.39 -0.75 4.62 4.25 1gwpA20 TRP 23 HB2 0.08 0.02 0.09 -0.04 3.23 3.37 1gwpA20 TRP 23 HB3 0.06 0.13 0.22 -0.04 3.23 3.59 1gwpA20 TRP 23 HD1 0.05 0.09 -0.08 -0.04 7.22 7.24 1gwpA20 TRP 23 HE1 -0.06 0.05 -0.01 -0.04 10.20 10.14 1gwpA20 TRP 23 HE3 0.12 0.05 -0.03 -0.04 7.59 7.69 1gwpA20 TRP 23 HZ2 -0.75 -0.00 -0.01 -0.04 7.44 6.64 1gwpA20 TRP 23 HZ3 0.15 0.02 -0.05 -0.04 7.13 7.21 1gwpA20 TRP 23 HH2 -0.40 0.01 -0.04 -0.04 7.19 6.72 1gwpA20 VAL 24 H 0.23 0.84 0.00 -0.55 8.24 8.76 1gwpA20 VAL 24 HA -0.07 -0.05 0.31 -0.75 4.13 3.57 1gwpA20 VAL 24 HB 0.07 0.18 0.22 -0.04 2.12 2.56 1gwpA20 VAL 24 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 1gwpA20 VAL 24 HG23 0.14 0.03 0.01 -0.04 0.95 1.09 1gwpA20 LYS 25 H 0.00 0.52 -0.39 -0.55 8.42 8.00 1gwpA20 LYS 25 HA -0.04 0.02 0.43 -0.75 4.32 3.97 1gwpA20 LYS 25 HB2 0.00 0.14 0.17 -0.04 1.87 2.15 1gwpA20 LYS 25 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 1gwpA20 LYS 25 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1gwpA20 LYS 25 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 1gwpA20 LYS 25 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1gwpA20 LYS 25 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1gwpA20 LYS 25 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1gwpA20 LYS 25 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1gwpA20 VAL 26 H -0.12 0.61 0.04 -0.55 8.24 8.22 1gwpA20 VAL 26 HA -0.12 0.02 0.47 -0.75 4.13 3.73 1gwpA20 VAL 26 HB -0.44 0.02 0.31 -0.04 2.12 1.97 1gwpA20 VAL 26 HG13 -0.18 -0.05 -0.06 -0.04 0.97 0.63 1gwpA20 VAL 26 HG23 0.03 -0.04 -0.07 -0.04 0.95 0.84 1gwpA20 VAL 27 H -0.78 0.63 0.11 -0.55 8.24 7.65 1gwpA20 VAL 27 HA -0.40 -0.33 0.45 -0.75 4.13 3.10 1gwpA20 VAL 27 HB -0.42 0.18 0.03 -0.04 2.12 1.87 1gwpA20 VAL 27 HG13 -0.08 -0.08 0.08 -0.04 0.97 0.86 1gwpA20 VAL 27 HG23 -1.89 -0.01 0.00 -0.04 0.95 -0.99 1gwpA20 GLU 28 H -0.19 0.56 -0.42 -0.55 8.60 8.00 1gwpA20 GLU 28 HA -0.05 -0.05 0.31 -0.75 4.29 3.75 1gwpA20 GLU 28 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.10 1gwpA20 GLU 28 HB3 -0.06 0.02 0.22 -0.04 1.99 2.12 1gwpA20 GLU 28 HG2 -0.03 0.04 -0.26 -0.04 2.34 2.05 1gwpA20 GLU 28 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1gwpA20 GLU 29 H -0.11 0.40 -0.36 -0.55 8.60 7.99 1gwpA20 GLU 29 HA -0.04 0.03 0.58 -0.75 4.29 4.11 1gwpA20 GLU 29 HB2 -0.07 0.22 0.29 -0.04 2.09 2.49 1gwpA20 GLU 29 HB3 -0.05 -0.11 0.02 -0.04 1.99 1.81 1gwpA20 GLU 29 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1gwpA20 GLU 29 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.30 1gwpA20 LYS 30 H -0.11 0.58 0.09 -0.55 8.42 8.43 1gwpA20 LYS 30 HA -0.02 0.15 0.71 -0.75 4.32 4.40 1gwpA20 LYS 30 HB2 -0.11 -0.08 0.02 -0.04 1.87 1.65 1gwpA20 LYS 30 HB3 -0.04 -0.09 -0.18 -0.04 1.79 1.44 1gwpA20 LYS 30 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.29 1gwpA20 LYS 30 HG3 -0.03 0.09 -0.16 -0.04 1.46 1.31 1gwpA20 LYS 30 HD2 -0.07 -0.11 -0.16 -0.04 1.69 1.31 1gwpA20 LYS 30 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.50 1gwpA20 LYS 30 HE2 -0.07 0.10 0.00 -0.04 2.99 2.99 1gwpA20 LYS 30 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.84 1gwpA20 ALA 31 H -0.13 -0.20 0.11 -0.55 8.40 7.64 1gwpA20 ALA 31 HA 0.01 -0.20 0.45 -0.75 4.34 3.84 1gwpA20 ALA 31 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1gwpA20 PHE 32 H -0.04 -0.02 0.11 -0.55 8.34 7.84 1gwpA20 PHE 32 HA -0.14 -0.08 0.39 -0.75 4.62 4.03 1gwpA20 PHE 32 HB2 -0.27 0.22 -0.42 -0.04 3.15 2.65 1gwpA20 PHE 32 HB3 -0.62 0.05 0.14 -0.04 3.06 2.59 1gwpA20 PHE 32 HD2 -0.08 0.01 -0.04 -0.04 7.28 7.12 1gwpA20 PHE 32 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 1gwpA20 PHE 32 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1gwpA20 SER 33 H -0.10 0.04 0.14 -0.55 8.46 8.00 1gwpA20 SER 33 HA 0.03 0.34 0.60 -0.75 4.49 4.71 1gwpA20 SER 33 HB2 0.00 -0.02 -0.41 -0.04 3.95 3.48 1gwpA20 SER 33 HB3 0.00 -0.30 -0.01 -0.04 3.93 3.59 1gwpA20 PRO 34 HA 0.02 0.09 0.55 -0.51 4.44 4.59 1gwpA20 PRO 34 HB2 0.02 0.06 0.09 -0.04 2.28 2.41 1gwpA20 PRO 34 HB3 0.03 0.08 0.12 -0.04 2.02 2.20 1gwpA20 PRO 34 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 1gwpA20 PRO 34 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 1gwpA20 PRO 34 HD2 0.03 0.13 0.18 -0.04 3.68 3.97 1gwpA20 PRO 34 HD3 0.06 0.26 0.20 -0.04 3.65 4.13 1gwpA20 GLU 35 H 0.00 0.04 -0.53 -0.55 8.60 7.57 1gwpA20 GLU 35 HA 0.02 0.27 0.83 -0.75 4.29 4.65 1gwpA20 GLU 35 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 1gwpA20 GLU 35 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 1gwpA20 GLU 35 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1gwpA20 GLU 35 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 1gwpA20 VAL 36 H -0.01 0.20 -0.17 -0.55 8.24 7.71 1gwpA20 VAL 36 HA 0.08 0.23 0.88 -0.75 4.13 4.56 1gwpA20 VAL 36 HB -0.16 -0.01 -0.04 -0.04 2.12 1.87 1gwpA20 VAL 36 HG13 -0.13 0.07 0.03 -0.04 0.97 0.90 1gwpA20 VAL 36 HG23 -0.64 0.01 0.02 -0.04 0.95 0.30 1gwpA20 ILE 37 H 0.03 0.21 0.03 -0.55 8.25 7.98 1gwpA20 ILE 37 HA 0.10 0.05 0.44 -0.75 4.18 4.01 1gwpA20 ILE 37 HB 0.03 0.04 0.13 -0.04 1.89 2.05 1gwpA20 ILE 37 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.30 1gwpA20 ILE 37 HG13 -0.05 0.18 0.03 -0.04 1.21 1.33 1gwpA20 ILE 37 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 1gwpA20 ILE 37 HD13 -0.01 0.02 -0.21 -0.04 0.88 0.64 1gwpA20 PRO 38 HA 0.06 0.12 0.48 -0.51 4.44 4.60 1gwpA20 PRO 38 HB2 0.05 0.06 -0.09 -0.04 2.28 2.26 1gwpA20 PRO 38 HB3 0.04 0.06 0.03 -0.04 2.02 2.12 1gwpA20 PRO 38 HG2 0.05 0.10 -0.07 -0.04 2.03 2.07 1gwpA20 PRO 38 HG3 0.04 0.25 0.08 -0.04 2.03 2.36 1gwpA20 PRO 38 HD2 0.07 -0.16 -0.91 -0.04 3.68 2.64 1gwpA20 PRO 38 HD3 0.05 0.18 -0.13 -0.04 3.65 3.71 1gwpA20 MET 39 H 0.15 0.16 -0.45 -0.55 8.47 7.78 1gwpA20 MET 39 HA 0.12 0.11 0.38 -0.75 4.52 4.37 1gwpA20 MET 39 HB2 0.19 0.08 0.19 -0.04 2.15 2.57 1gwpA20 MET 39 HB3 0.40 -0.01 -0.04 -0.04 2.03 2.34 1gwpA20 MET 39 HG2 0.13 -0.02 0.05 -0.04 2.63 2.74 1gwpA20 MET 39 HG3 0.09 0.05 0.03 -0.04 2.56 2.70 1gwpA20 MET 39 HE3 0.30 -0.01 -0.06 -0.04 2.10 2.29 1gwpA20 PHE 40 H 0.38 0.53 -0.30 -0.55 8.34 8.41 1gwpA20 PHE 40 HA -0.27 0.06 0.50 -0.75 4.62 4.15 1gwpA20 PHE 40 HB2 0.26 0.20 0.15 -0.04 3.15 3.72 1gwpA20 PHE 40 HB3 -0.04 0.07 0.10 -0.04 3.06 3.14 1gwpA20 PHE 40 HD2 -1.46 0.01 -0.06 -0.04 7.28 5.73 1gwpA20 PHE 40 HE2 -0.83 0.00 -0.08 -0.04 7.38 6.43 1gwpA20 PHE 40 HZ -0.35 0.03 -0.17 -0.04 7.32 6.79 1gwpA20 SER 41 H 0.12 0.49 -0.12 -0.55 8.46 8.40 1gwpA20 SER 41 HA -0.10 -0.00 0.38 -0.75 4.49 4.01 1gwpA20 SER 41 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 1gwpA20 SER 41 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 1gwpA20 ALA 42 H 0.01 0.45 -0.35 -0.55 8.40 7.97 1gwpA20 ALA 42 HA -0.03 0.06 0.41 -0.75 4.34 4.04 1gwpA20 ALA 42 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1gwpA20 LEU 43 H -0.07 0.21 -0.48 -0.55 8.37 7.48 1gwpA20 LEU 43 HA -0.06 -0.00 0.37 -0.75 4.35 3.89 1gwpA20 LEU 43 HB2 -0.21 0.03 0.36 -0.04 1.64 1.78 1gwpA20 LEU 43 HB3 -0.31 -0.12 -0.00 -0.04 1.64 1.17 1gwpA20 LEU 43 HG 0.05 0.01 0.06 -0.04 1.64 1.72 1gwpA20 LEU 43 HD13 0.28 -0.06 -0.12 -0.04 0.93 0.99 1gwpA20 LEU 43 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1gwpA20 SER 44 H -0.30 0.45 -0.28 -0.55 8.46 7.79 1gwpA20 SER 44 HA -0.22 0.06 0.60 -0.75 4.49 4.18 1gwpA20 SER 44 HB2 -0.43 0.00 0.08 -0.04 3.95 3.56 1gwpA20 SER 44 HB3 -0.32 0.16 0.21 -0.04 3.93 3.94 1gwpA20 GLU 45 H -0.13 0.27 0.11 -0.55 8.60 8.31 1gwpA20 GLU 45 HA -0.06 0.07 0.38 -0.75 4.29 3.93 1gwpA20 GLU 45 HB2 -0.06 0.24 -0.55 -0.04 2.09 1.67 1gwpA20 GLU 45 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.01 1gwpA20 GLU 45 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.33 1gwpA20 GLU 45 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1gwpA20 GLY 46 H -0.09 -0.15 -0.86 -0.55 8.43 6.78 1gwpA20 GLY 46 HA2 -0.04 0.14 0.48 -0.51 4.01 4.08 1gwpA20 GLY 46 HA3 -0.05 -0.05 -0.00 -0.51 4.01 3.40 1gwpA20 ALA 47 H -0.11 -0.06 -0.01 -0.55 8.40 7.67 1gwpA20 ALA 47 HA -0.06 0.07 0.46 -0.75 4.34 4.05 1gwpA20 ALA 47 HB3 -0.14 0.01 0.07 -0.04 1.41 1.31 1gwpA20 THR 48 H -0.07 0.06 0.09 -0.55 8.28 7.81 1gwpA20 THR 48 HA -0.06 0.26 0.47 -0.75 4.39 4.31 1gwpA20 THR 48 HB -0.13 0.09 0.15 -0.04 4.32 4.39 1gwpA20 THR 48 HG23 -0.09 0.04 0.00 -0.04 1.22 1.13 1gwpA20 PRO 49 HA 0.07 0.20 0.53 -0.51 4.44 4.73 1gwpA20 PRO 49 HB2 -0.10 0.09 -0.06 -0.04 2.28 2.17 1gwpA20 PRO 49 HB3 -0.34 0.25 -0.02 -0.04 2.02 1.87 1gwpA20 PRO 49 HG2 -0.10 -0.06 0.05 -0.04 2.03 1.89 1gwpA20 PRO 49 HG3 -0.14 0.14 -0.01 -0.04 2.03 1.98 1gwpA20 PRO 49 HD2 -0.13 -0.01 0.24 -0.04 3.68 3.73 1gwpA20 PRO 49 HD3 -0.10 0.22 0.18 -0.04 3.65 3.91 1gwpA20 GLN 50 H -0.10 0.13 0.02 -0.55 8.47 7.97 1gwpA20 GLN 50 HA -0.03 0.20 0.44 -0.75 4.36 4.22 1gwpA20 GLN 50 HB2 -0.15 -0.05 0.07 -0.04 2.15 1.98 1gwpA20 GLN 50 HB3 -0.07 0.08 0.04 -0.04 2.02 2.03 1gwpA20 GLN 50 HG2 -0.05 0.05 0.01 -0.04 2.40 2.36 1gwpA20 GLN 50 HG3 -0.11 -0.06 0.09 -0.04 2.39 2.27 1gwpA20 GLN 50 HE21 -0.03 -0.10 0.06 -0.04 6.97 6.85 1gwpA20 GLN 50 HE22 -0.02 0.06 0.03 -0.04 7.69 7.73 1gwpA20 ASP 51 H -0.08 -0.02 -0.47 -0.55 8.40 7.28 1gwpA20 ASP 51 HA -0.07 0.10 0.42 -0.75 4.63 4.33 1gwpA20 ASP 51 HB2 -0.09 -0.04 0.05 -0.04 2.71 2.59 1gwpA20 ASP 51 HB3 -0.11 0.11 -0.08 -0.04 2.70 2.58 1gwpA20 LEU 52 H -0.04 0.54 -0.14 -0.55 8.37 8.19 1gwpA20 LEU 52 HA -0.17 0.02 0.33 -0.75 4.35 3.78 1gwpA20 LEU 52 HB2 0.08 0.23 0.11 -0.04 1.64 2.01 1gwpA20 LEU 52 HB3 -0.09 0.03 -0.07 -0.04 1.64 1.46 1gwpA20 LEU 52 HG -0.19 -0.12 -0.03 -0.04 1.64 1.26 1gwpA20 LEU 52 HD13 -0.11 0.05 -0.17 -0.04 0.93 0.65 1gwpA20 LEU 52 HD23 -0.38 -0.00 -0.01 -0.04 0.89 0.45 1gwpA20 ASN 53 H 0.05 0.52 -0.33 -0.55 8.53 8.22 1gwpA20 ASN 53 HA 0.06 0.03 0.32 -0.75 4.76 4.42 1gwpA20 ASN 53 HB2 0.08 0.13 0.13 -0.04 2.88 3.18 1gwpA20 ASN 53 HB3 0.02 -0.06 0.13 -0.04 2.79 2.85 1gwpA20 ASN 53 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 1gwpA20 ASN 53 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1gwpA20 THR 54 H -0.01 0.36 -0.43 -0.55 8.28 7.65 1gwpA20 THR 54 HA 0.01 0.04 0.44 -0.75 4.39 4.13 1gwpA20 THR 54 HB -0.03 0.13 0.36 -0.04 4.32 4.74 1gwpA20 THR 54 HG23 -0.00 -0.04 -0.10 -0.04 1.22 1.04 1gwpA20 MET 55 H -0.05 0.67 0.01 -0.55 8.47 8.56 1gwpA20 MET 55 HA -0.03 -0.00 0.35 -0.75 4.52 4.08 1gwpA20 MET 55 HB2 -0.17 0.08 0.12 -0.04 2.15 2.14 1gwpA20 MET 55 HB3 0.05 0.01 -0.07 -0.04 2.03 1.99 1gwpA20 MET 55 HG2 -0.60 -0.02 0.02 -0.04 2.63 2.00 1gwpA20 MET 55 HG3 -0.21 -0.05 0.03 -0.04 2.56 2.30 1gwpA20 MET 55 HE3 -0.91 0.01 -0.02 -0.04 2.10 1.14 1gwpA20 LEU 56 H 0.05 0.48 -0.49 -0.55 8.37 7.86 1gwpA20 LEU 56 HA 0.06 -0.04 0.47 -0.75 4.35 4.09 1gwpA20 LEU 56 HB2 0.05 0.16 0.16 -0.04 1.64 1.98 1gwpA20 LEU 56 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.59 1gwpA20 LEU 56 HG 0.02 -0.07 0.01 -0.04 1.64 1.55 1gwpA20 LEU 56 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.01 1gwpA20 LEU 56 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1gwpA20 ASN 57 H 0.05 0.52 -0.01 -0.55 8.53 8.55 1gwpA20 ASN 57 HA 0.03 -0.02 0.35 -0.75 4.76 4.37 1gwpA20 ASN 57 HB2 0.03 0.08 0.20 -0.04 2.88 3.16 1gwpA20 ASN 57 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.73 1gwpA20 ASN 57 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1gwpA20 ASN 57 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.66 1gwpA20 THR 58 H 0.09 0.31 -0.47 -0.55 8.28 7.66 1gwpA20 THR 58 HA 0.09 0.00 0.41 -0.75 4.39 4.14 1gwpA20 THR 58 HB 0.15 0.11 0.17 -0.04 4.32 4.71 1gwpA20 THR 58 HG23 0.39 -0.04 -0.11 -0.04 1.22 1.41 1gwpA20 VAL 59 H 0.21 0.25 -0.24 -0.55 8.24 7.90 1gwpA20 VAL 59 HA 0.18 -0.06 0.28 -0.75 4.13 3.77 1gwpA20 VAL 59 HB 0.18 0.22 0.19 -0.04 2.12 2.67 1gwpA20 VAL 59 HG13 -0.04 -0.04 -0.12 -0.04 0.97 0.72 1gwpA20 VAL 59 HG23 0.29 -0.05 0.09 -0.04 0.95 1.24 1gwpA20 GLY 60 H 0.02 0.00 0.12 -0.55 8.43 8.03 1gwpA20 GLY 60 HA2 0.00 -0.05 0.30 -0.51 4.01 3.75 1gwpA20 GLY 60 HA3 0.00 0.12 0.38 -0.51 4.01 4.00 1gwpA20 GLY 61 H -0.69 -0.16 -0.15 -0.55 8.43 6.88 1gwpA20 GLY 61 HA2 -0.09 0.28 0.85 -0.51 4.01 4.54 1gwpA20 GLY 61 HA3 -0.14 0.06 0.15 -0.51 4.01 3.56 1gwpA20 HIS 62 H -0.76 0.04 0.09 -0.55 8.41 7.24 1gwpA20 HIS 62 HA -0.08 0.21 0.71 -0.75 4.63 4.73 1gwpA20 HIS 62 HB2 -0.31 -0.23 0.12 -0.04 3.26 2.81 1gwpA20 HIS 62 HB3 -0.18 0.10 0.11 -0.04 3.20 3.18 1gwpA20 HIS 62 HD2 -2.06 -0.01 0.03 -0.04 6.97 4.89 1gwpA20 HIS 62 HE1 -0.05 0.12 0.01 -0.04 7.75 7.78 1gwpA20 GLN 63 H 0.03 0.27 0.21 -0.55 8.47 8.42 1gwpA20 GLN 63 HA 0.01 0.15 0.40 -0.75 4.36 4.16 1gwpA20 GLN 63 HB2 0.01 0.10 0.14 -0.04 2.15 2.35 1gwpA20 GLN 63 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 1gwpA20 GLN 63 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 1gwpA20 GLN 63 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 1gwpA20 GLN 63 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1gwpA20 GLN 63 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1gwpA20 ALA 64 H 0.01 0.10 -0.04 -0.55 8.40 7.92 1gwpA20 ALA 64 HA 0.01 0.14 0.45 -0.75 4.34 4.19 1gwpA20 ALA 64 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 1gwpA20 ALA 65 H -0.03 0.02 -0.20 -0.55 8.40 7.65 1gwpA20 ALA 65 HA -0.00 0.13 0.37 -0.75 4.34 4.08 1gwpA20 ALA 65 HB3 -0.33 0.03 0.06 -0.04 1.41 1.13 1gwpA20 MET 66 H 0.03 0.64 -0.14 -0.55 8.47 8.45 1gwpA20 MET 66 HA 0.09 -0.00 0.33 -0.75 4.52 4.18 1gwpA20 MET 66 HB2 0.02 0.15 0.13 -0.04 2.15 2.41 1gwpA20 MET 66 HB3 0.03 -0.02 -0.08 -0.04 2.03 1.93 1gwpA20 MET 66 HG2 0.04 -0.09 0.02 -0.04 2.63 2.57 1gwpA20 MET 66 HG3 0.02 0.03 -0.10 -0.04 2.56 2.47 1gwpA20 MET 66 HE3 0.12 -0.00 -0.03 -0.04 2.10 2.15 1gwpA20 GLN 67 H 0.02 0.42 -0.50 -0.55 8.47 7.88 1gwpA20 GLN 67 HA 0.02 0.00 0.39 -0.75 4.36 4.02 1gwpA20 GLN 67 HB2 0.01 0.12 0.17 -0.04 2.15 2.41 1gwpA20 GLN 67 HB3 0.02 0.12 0.26 -0.04 2.02 2.37 1gwpA20 GLN 67 HG2 0.01 -0.00 -0.04 -0.04 2.40 2.32 1gwpA20 GLN 67 HG3 0.01 -0.08 -0.18 -0.04 2.39 2.10 1gwpA20 GLN 67 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 1gwpA20 GLN 67 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1gwpA20 MET 68 H 0.03 0.61 -0.04 -0.55 8.47 8.52 1gwpA20 MET 68 HA 0.01 0.01 0.41 -0.75 4.52 4.20 1gwpA20 MET 68 HB2 0.04 0.14 0.18 -0.04 2.15 2.47 1gwpA20 MET 68 HB3 0.03 -0.01 -0.08 -0.04 2.03 1.93 1gwpA20 MET 68 HG2 0.02 -0.00 -0.00 -0.04 2.63 2.61 1gwpA20 MET 68 HG3 0.02 -0.05 0.04 -0.04 2.56 2.52 1gwpA20 MET 68 HE3 0.06 0.00 -0.03 -0.04 2.10 2.09 1gwpA20 LEU 69 H 0.05 0.56 -0.24 -0.55 8.37 8.19 1gwpA20 LEU 69 HA 0.01 -0.08 0.43 -0.75 4.35 3.96 1gwpA20 LEU 69 HB2 0.08 0.05 0.00 -0.04 1.64 1.74 1gwpA20 LEU 69 HB3 0.05 0.14 0.09 -0.04 1.64 1.88 1gwpA20 LEU 69 HG 0.00 -0.10 0.15 -0.04 1.64 1.65 1gwpA20 LEU 69 HD13 0.00 0.07 -0.01 -0.04 0.93 0.95 1gwpA20 LEU 69 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.78 1gwpA20 LYS 70 H 0.02 0.52 -0.36 -0.55 8.42 8.05 1gwpA20 LYS 70 HA 0.01 -0.02 0.46 -0.75 4.32 4.03 1gwpA20 LYS 70 HB2 0.02 0.17 0.15 -0.04 1.87 2.17 1gwpA20 LYS 70 HB3 0.01 0.07 0.12 -0.04 1.79 1.95 1gwpA20 LYS 70 HG2 0.03 -0.07 0.05 -0.04 1.46 1.43 1gwpA20 LYS 70 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 1gwpA20 LYS 70 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1gwpA20 LYS 70 HD3 0.01 0.04 -0.14 -0.04 1.68 1.55 1gwpA20 LYS 70 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1gwpA20 LYS 70 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 1gwpA20 GLU 71 H -0.01 0.56 0.00 -0.55 8.60 8.61 1gwpA20 GLU 71 HA -0.03 0.01 0.35 -0.75 4.29 3.87 1gwpA20 GLU 71 HB2 -0.01 0.08 0.16 -0.04 2.09 2.28 1gwpA20 GLU 71 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 1gwpA20 GLU 71 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 1gwpA20 GLU 71 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.31 1gwpA20 THR 72 H -0.04 0.62 -0.17 -0.55 8.28 8.14 1gwpA20 THR 72 HA -0.10 0.02 0.42 -0.75 4.39 3.98 1gwpA20 THR 72 HB -0.05 0.12 0.18 -0.04 4.32 4.53 1gwpA20 THR 72 HG23 -0.11 -0.03 -0.33 -0.04 1.22 0.71 1gwpA20 ILE 73 H -0.10 0.64 -0.02 -0.55 8.25 8.22 1gwpA20 ILE 73 HA -0.46 -0.06 0.32 -0.75 4.18 3.23 1gwpA20 ILE 73 HB -0.02 0.20 0.21 -0.04 1.89 2.24 1gwpA20 ILE 73 HG12 0.04 -0.13 -0.16 -0.04 1.49 1.20 1gwpA20 ILE 73 HG13 -0.01 0.14 -0.01 -0.04 1.21 1.29 1gwpA20 ILE 73 HG23 0.22 -0.02 -0.16 -0.04 0.93 0.93 1gwpA20 ILE 73 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1gwpA20 ASN 74 H -0.12 0.77 -0.32 -0.55 8.53 8.31 1gwpA20 ASN 74 HA -0.11 -0.06 0.35 -0.75 4.76 4.19 1gwpA20 ASN 74 HB2 -0.04 0.08 0.08 -0.04 2.88 2.96 1gwpA20 ASN 74 HB3 -0.07 0.19 0.10 -0.04 2.79 2.97 1gwpA20 ASN 74 HD21 -0.05 0.07 -0.25 -0.04 7.03 6.77 1gwpA20 ASN 74 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 1gwpA20 GLU 75 H -0.19 0.49 -0.23 -0.55 8.60 8.11 1gwpA20 GLU 75 HA -0.10 -0.01 0.48 -0.75 4.29 3.90 1gwpA20 GLU 75 HB2 -0.11 0.12 0.22 -0.04 2.09 2.28 1gwpA20 GLU 75 HB3 -0.16 -0.03 0.24 -0.04 1.99 1.99 1gwpA20 GLU 75 HG2 -0.07 -0.03 -0.07 -0.04 2.34 2.13 1gwpA20 GLU 75 HG3 -0.06 -0.05 0.05 -0.04 2.34 2.25 1gwpA20 GLU 76 H -0.45 0.53 0.08 -0.55 8.60 8.21 1gwpA20 GLU 76 HA -0.16 0.00 0.32 -0.75 4.29 3.69 1gwpA20 GLU 76 HB2 -1.02 0.06 0.08 -0.04 2.09 1.18 1gwpA20 GLU 76 HB3 -2.19 -0.01 -0.08 -0.04 1.99 -0.32 1gwpA20 GLU 76 HG2 -0.12 -0.01 0.02 -0.04 2.34 2.20 1gwpA20 GLU 76 HG3 -0.26 0.02 -0.03 -0.04 2.34 2.03 1gwpA20 ALA 77 H -0.92 0.55 -0.46 -0.55 8.40 7.02 1gwpA20 ALA 77 HA 0.36 -0.07 0.43 -0.75 4.34 4.31 1gwpA20 ALA 77 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1gwpA20 ALA 78 H -0.08 0.61 0.02 -0.55 8.40 8.40 1gwpA20 ALA 78 HA 0.06 -0.04 0.47 -0.75 4.34 4.07 1gwpA20 ALA 78 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 1gwpA20 GLU 79 H 0.05 0.54 -0.15 -0.55 8.60 8.49 1gwpA20 GLU 79 HA 0.06 0.00 0.38 -0.75 4.29 3.98 1gwpA20 GLU 79 HB2 0.13 0.10 0.10 -0.04 2.09 2.39 1gwpA20 GLU 79 HB3 0.12 -0.03 -0.03 -0.04 1.99 2.01 1gwpA20 GLU 79 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 1gwpA20 GLU 79 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.25 1gwpA20 TRP 80 H 0.45 0.46 -0.31 -0.55 7.97 8.02 1gwpA20 TRP 80 HA 0.24 -0.04 0.41 -0.75 4.62 4.47 1gwpA20 TRP 80 HB2 0.40 0.10 0.18 -0.04 3.23 3.86 1gwpA20 TRP 80 HB3 0.20 0.11 -0.31 -0.04 3.23 3.20 1gwpA20 TRP 80 HD1 -0.21 0.00 -0.07 -0.04 7.22 6.90 1gwpA20 TRP 80 HE1 -0.39 -0.00 -0.02 -0.04 10.20 9.74 1gwpA20 TRP 80 HE3 0.33 0.14 -0.06 -0.04 7.59 7.96 1gwpA20 TRP 80 HZ2 0.04 -0.01 -0.05 -0.04 7.44 7.37 1gwpA20 TRP 80 HZ3 0.27 0.00 -0.06 -0.04 7.13 7.31 1gwpA20 TRP 80 HH2 0.14 -0.00 -0.04 -0.04 7.19 7.24 1gwpA20 ASP 81 H 0.27 0.58 0.02 -0.55 8.40 8.72 1gwpA20 ASP 81 HA 0.15 -0.05 0.47 -0.75 4.63 4.45 1gwpA20 ASP 81 HB2 0.13 -0.03 0.24 -0.04 2.71 3.00 1gwpA20 ASP 81 HB3 0.08 0.12 0.20 -0.04 2.70 3.06 1gwpA20 ARG 82 H 0.08 0.48 -0.11 -0.55 8.46 8.35 1gwpA20 ARG 82 HA 0.01 -0.01 0.31 -0.75 4.34 3.89 1gwpA20 ARG 82 HB2 0.02 -0.05 0.08 -0.04 1.90 1.90 1gwpA20 ARG 82 HB3 0.02 0.07 0.10 -0.04 1.80 1.95 1gwpA20 ARG 82 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.45 1gwpA20 ARG 82 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 1gwpA20 ARG 82 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1gwpA20 ARG 82 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1gwpA20 LEU 83 H -0.01 0.42 -0.40 -0.55 8.37 7.84 1gwpA20 LEU 83 HA -0.15 -0.02 0.50 -0.75 4.35 3.93 1gwpA20 LEU 83 HB2 -0.31 0.02 0.27 -0.04 1.64 1.57 1gwpA20 LEU 83 HB3 -0.50 -0.10 0.03 -0.04 1.64 1.02 1gwpA20 LEU 83 HG -0.09 0.00 -0.00 -0.04 1.64 1.51 1gwpA20 LEU 83 HD13 -0.13 -0.08 -0.17 -0.04 0.93 0.50 1gwpA20 LEU 83 HD23 -0.18 -0.03 -0.02 -0.04 0.89 0.61 1gwpA20 HIS 84 H -0.06 0.59 0.18 -0.55 8.41 8.57 1gwpA20 HIS 84 HA -0.11 0.04 0.48 -0.75 4.63 4.29 1gwpA20 HIS 84 HB2 -0.05 0.01 0.11 -0.04 3.26 3.30 1gwpA20 HIS 84 HB3 -0.05 -0.08 -0.04 -0.04 3.20 2.99 1gwpA20 HIS 84 HD2 -1.07 0.07 0.14 -0.04 6.97 6.06 1gwpA20 HIS 84 HE1 -0.15 -0.02 -0.02 -0.04 7.75 7.52 1gwpA20 PRO 85 HA 0.03 0.22 0.40 -0.51 4.44 4.58 1gwpA20 PRO 85 HB2 0.04 -0.08 0.18 -0.04 2.28 2.37 1gwpA20 PRO 85 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1gwpA20 PRO 85 HG2 0.01 -0.08 0.07 -0.04 2.03 1.99 1gwpA20 PRO 85 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1gwpA20 PRO 85 HD2 -0.00 -0.04 0.13 -0.04 3.68 3.72 1gwpA20 PRO 85 HD3 -0.09 0.42 0.38 -0.04 3.65 4.32 1gwpA20 VAL 86 H 0.09 0.77 -0.29 -0.55 8.24 8.27 1gwpA20 VAL 86 HA 0.10 -0.06 0.39 -0.75 4.13 3.81 1gwpA20 VAL 86 HB 0.09 -0.01 0.01 -0.04 2.12 2.17 1gwpA20 VAL 86 HG13 0.09 0.04 0.15 -0.04 0.97 1.21 1gwpA20 VAL 86 HG23 0.11 -0.01 0.06 -0.04 0.95 1.07 1gwpA20 HIS 87 H 0.12 0.22 0.37 -0.55 8.41 8.57 1gwpA20 HIS 87 HA 0.04 -0.01 0.38 -0.75 4.63 4.28 1gwpA20 HIS 87 HB2 0.03 0.11 -0.56 -0.04 3.26 2.80 1gwpA20 HIS 87 HB3 0.02 -0.03 0.11 -0.04 3.20 3.26 1gwpA20 HIS 87 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 1gwpA20 HIS 87 HE1 0.03 -0.05 0.03 -0.04 7.75 7.71 1gwpA20 ALA 88 H 0.04 0.27 0.31 -0.55 8.40 8.47 1gwpA20 ALA 88 HA -0.02 0.07 0.41 -0.75 4.34 4.05 1gwpA20 ALA 88 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 1gwpA20 GLY 89 H 0.01 0.10 0.11 -0.55 8.43 8.10 1gwpA20 GLY 89 HA2 0.03 0.15 0.61 -0.51 4.01 4.29 1gwpA20 GLY 89 HA3 0.02 0.06 0.41 -0.51 4.01 3.99 1gwpA20 PRO 90 HA 0.01 0.13 0.46 -0.51 4.44 4.53 1gwpA20 PRO 90 HB2 0.01 0.02 0.17 -0.04 2.28 2.44 1gwpA20 PRO 90 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1gwpA20 PRO 90 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 1gwpA20 PRO 90 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1gwpA20 PRO 90 HD2 0.02 0.13 0.12 -0.04 3.68 3.91 1gwpA20 PRO 90 HD3 0.01 0.07 0.19 -0.04 3.65 3.89 1gwpA20 ILE 91 H 0.02 0.61 -0.03 -0.55 8.25 8.30 1gwpA20 ILE 91 HA 0.04 -0.03 0.31 -0.75 4.18 3.75 1gwpA20 ILE 91 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1gwpA20 ILE 91 HG12 0.04 0.20 -0.02 -0.04 1.49 1.66 1gwpA20 ILE 91 HG13 0.05 -0.05 0.01 -0.04 1.21 1.17 1gwpA20 ILE 91 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.67 1gwpA20 ILE 91 HD13 0.08 -0.03 -0.06 -0.04 0.88 0.83 1gwpA20 ALA 92 H 0.02 0.06 0.24 -0.55 8.40 8.17 1gwpA20 ALA 92 HA 0.01 0.16 0.45 -0.75 4.34 4.20 1gwpA20 ALA 92 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1gwpA20 PRO 93 HA -0.01 0.14 0.46 -0.51 4.44 4.52 1gwpA20 PRO 93 HB2 -0.01 0.01 0.24 -0.04 2.28 2.48 1gwpA20 PRO 93 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 1gwpA20 PRO 93 HG2 -0.01 0.02 0.06 -0.04 2.03 2.07 1gwpA20 PRO 93 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1gwpA20 PRO 93 HD2 -0.00 0.08 0.11 -0.04 3.68 3.82 1gwpA20 PRO 93 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 1gwpA20 GLY 94 H -0.02 0.26 -0.57 -0.55 8.43 7.55 1gwpA20 GLY 94 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 1gwpA20 GLY 94 HA3 -0.04 0.06 0.36 -0.51 4.01 3.89 1gwpA20 GLN 95 H -0.03 0.25 0.12 -0.55 8.47 8.26 1gwpA20 GLN 95 HA -0.09 0.25 0.97 -0.75 4.36 4.73 1gwpA20 GLN 95 HB2 0.00 -0.03 0.23 -0.04 2.15 2.31 1gwpA20 GLN 95 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1gwpA20 GLN 95 HG2 0.01 0.01 0.17 -0.04 2.40 2.55 1gwpA20 GLN 95 HG3 0.01 0.08 -0.24 -0.04 2.39 2.20 1gwpA20 GLN 95 HE21 0.04 -0.01 0.10 -0.04 6.97 7.06 1gwpA20 GLN 95 HE22 0.06 0.09 0.03 -0.04 7.69 7.83 1gwpA20 MET 96 H -0.08 0.21 0.20 -0.55 8.47 8.25 1gwpA20 MET 96 HA -0.07 0.19 0.98 -0.75 4.52 4.87 1gwpA20 MET 96 HB2 -0.39 -0.00 0.08 -0.04 2.15 1.80 1gwpA20 MET 96 HB3 -0.43 -0.01 -0.08 -0.04 2.03 1.47 1gwpA20 MET 96 HG2 -0.17 -0.06 0.09 -0.04 2.63 2.45 1gwpA20 MET 96 HG3 0.03 0.12 -0.15 -0.04 2.56 2.52 1gwpA20 MET 96 HE3 -0.79 -0.02 -0.25 -0.04 2.10 1.00 1gwpA20 ARG 97 H 0.20 0.07 0.10 -0.55 8.46 8.29 1gwpA20 ARG 97 HA 0.17 0.24 0.83 -0.75 4.34 4.83 1gwpA20 ARG 97 HB2 0.20 -0.03 -0.03 -0.04 1.90 2.00 1gwpA20 ARG 97 HB3 0.14 -0.02 0.12 -0.04 1.80 2.01 1gwpA20 ARG 97 HG2 0.09 0.06 -0.09 -0.04 1.67 1.68 1gwpA20 ARG 97 HG3 0.09 -0.04 -0.11 -0.04 1.67 1.57 1gwpA20 ARG 97 HD2 0.09 0.02 -0.02 -0.04 3.22 3.27 1gwpA20 ARG 97 HD3 0.05 0.04 -0.04 -0.04 3.22 3.23 1gwpA20 GLU 98 H 0.15 0.15 0.12 -0.55 8.60 8.47 1gwpA20 GLU 98 HA 0.09 0.21 0.69 -0.75 4.29 4.52 1gwpA20 GLU 98 HB2 0.01 0.07 -0.05 -0.04 2.09 2.08 1gwpA20 GLU 98 HB3 0.10 0.05 0.03 -0.04 1.99 2.12 1gwpA20 GLU 98 HG2 0.09 -0.06 0.18 -0.04 2.34 2.50 1gwpA20 GLU 98 HG3 0.09 0.03 -0.09 -0.04 2.34 2.33 1gwpA20 PRO 99 HA -0.23 0.07 0.52 -0.51 4.44 4.29 1gwpA20 PRO 99 HB2 -0.73 -0.22 -0.03 -0.04 2.28 1.26 1gwpA20 PRO 99 HB3 -1.33 0.02 0.01 -0.04 2.02 0.68 1gwpA20 PRO 99 HG2 -1.03 0.02 0.09 -0.04 2.03 1.07 1gwpA20 PRO 99 HG3 -3.55 0.08 0.05 -0.04 2.03 -1.43 1gwpA20 PRO 99 HD2 -0.46 0.12 0.22 -0.04 3.68 3.53 1gwpA20 PRO 99 HD3 -0.56 0.41 0.34 -0.04 3.65 3.80 1gwpA20 ARG 100 H -0.03 0.12 0.13 -0.55 8.46 8.13 1gwpA20 ARG 100 HA 0.20 0.33 0.54 -0.75 4.34 4.67 1gwpA20 ARG 100 HB2 0.17 0.07 0.24 -0.04 1.90 2.34 1gwpA20 ARG 100 HB3 0.10 0.17 0.15 -0.04 1.80 2.17 1gwpA20 ARG 100 HG2 0.06 -0.28 0.05 -0.04 1.67 1.46 1gwpA20 ARG 100 HG3 0.11 0.00 0.10 -0.04 1.67 1.85 1gwpA20 ARG 100 HD2 0.06 0.05 0.06 -0.04 3.22 3.35 1gwpA20 ARG 100 HD3 0.07 0.15 0.10 -0.04 3.22 3.50 1gwpA20 GLY 101 H -0.10 0.22 -0.86 -0.55 8.43 7.15 1gwpA20 GLY 101 HA2 0.16 0.27 0.52 -0.51 4.01 4.46 1gwpA20 GLY 101 HA3 -0.80 0.06 0.29 -0.51 4.01 3.06 1gwpA20 SER 102 H 0.17 0.56 -0.64 -0.55 8.46 8.00 1gwpA20 SER 102 HA 0.23 0.15 0.31 -0.75 4.49 4.42 1gwpA20 SER 102 HB2 0.08 0.03 0.03 -0.04 3.95 4.06 1gwpA20 SER 102 HB3 0.06 -0.02 -0.09 -0.04 3.93 3.84 1gwpA20 ASP 103 H -0.12 0.05 -0.41 -0.55 8.40 7.36 1gwpA20 ASP 103 HA -0.04 -0.06 0.43 -0.75 4.63 4.22 1gwpA20 ASP 103 HB2 -0.33 -0.11 0.04 -0.04 2.71 2.27 1gwpA20 ASP 103 HB3 -0.62 0.12 -0.15 -0.04 2.70 2.00 1gwpA20 ILE 104 H -0.43 0.11 -0.38 -0.55 8.25 6.99 1gwpA20 ILE 104 HA -0.43 0.02 0.33 -0.75 4.18 3.35 1gwpA20 ILE 104 HB -1.03 0.24 0.10 -0.04 1.89 1.16 1gwpA20 ILE 104 HG12 -0.57 0.00 0.02 -0.04 1.49 0.90 1gwpA20 ILE 104 HG13 -0.63 -0.25 0.01 -0.04 1.21 0.30 1gwpA20 ILE 104 HG23 -0.71 -0.05 0.14 -0.04 0.93 0.27 1gwpA20 ILE 104 HD13 -0.91 0.02 -0.01 -0.04 0.88 -0.06 1gwpA20 ALA 105 H -0.23 0.20 -0.83 -0.55 8.40 6.99 1gwpA20 ALA 105 HA -0.67 0.10 0.56 -0.75 4.34 3.58 1gwpA20 ALA 105 HB3 0.17 0.02 0.05 -0.04 1.41 1.61 1gwpA20 GLY 106 H -0.14 0.33 -0.17 -0.55 8.43 7.91 1gwpA20 GLY 106 HA2 -0.08 0.06 0.58 -0.51 4.01 4.06 1gwpA20 GLY 106 HA3 -0.03 0.00 0.29 -0.51 4.01 3.76 1gwpA20 THR 107 H -0.01 0.15 0.00 -0.55 8.28 7.87 1gwpA20 THR 107 HA 0.03 0.14 0.41 -0.75 4.39 4.21 1gwpA20 THR 107 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 1gwpA20 THR 107 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1gwpA20 THR 108 H 0.04 -0.11 -0.05 -0.55 8.28 7.61 1gwpA20 THR 108 HA 0.04 0.27 0.85 -0.75 4.39 4.80 1gwpA20 THR 108 HB 0.07 0.04 0.04 -0.04 4.32 4.43 1gwpA20 THR 108 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.00 1gwpA20 SER 109 H 0.07 -0.12 -0.09 -0.55 8.46 7.78 1gwpA20 SER 109 HA 0.07 0.25 0.96 -0.75 4.49 5.01 1gwpA20 SER 109 HB2 0.23 -0.05 0.06 -0.04 3.95 4.14 1gwpA20 SER 109 HB3 0.46 0.01 -0.04 -0.04 3.93 4.32 1gwpA20 THR 110 H -0.01 0.04 0.15 -0.55 8.28 7.91 1gwpA20 THR 110 HA -0.01 0.38 0.87 -0.75 4.39 4.88 1gwpA20 THR 110 HB -0.02 -0.05 0.19 -0.04 4.32 4.39 1gwpA20 THR 110 HG23 -0.01 0.09 -0.12 -0.04 1.22 1.13 1gwpA20 LEU 111 H -0.02 0.24 0.18 -0.55 8.37 8.22 1gwpA20 LEU 111 HA -0.04 0.10 0.45 -0.75 4.35 4.10 1gwpA20 LEU 111 HB2 -0.07 0.02 0.17 -0.04 1.64 1.72 1gwpA20 LEU 111 HB3 -0.01 0.03 0.20 -0.04 1.64 1.81 1gwpA20 LEU 111 HG 0.11 0.05 -0.21 -0.04 1.64 1.55 1gwpA20 LEU 111 HD13 -0.27 -0.04 0.09 -0.04 0.93 0.68 1gwpA20 LEU 111 HD23 -0.20 0.02 0.02 -0.04 0.89 0.70 1gwpA20 GLN 112 H -0.01 0.12 -0.06 -0.55 8.47 7.97 1gwpA20 GLN 112 HA -0.00 0.11 0.37 -0.75 4.36 4.08 1gwpA20 GLN 112 HB2 -0.04 -0.05 0.10 -0.04 2.15 2.11 1gwpA20 GLN 112 HB3 -0.08 0.10 -0.06 -0.04 2.02 1.95 1gwpA20 GLN 112 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 1gwpA20 GLN 112 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.39 1gwpA20 GLN 112 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.90 1gwpA20 GLN 112 HE22 -0.04 0.05 0.00 -0.04 7.69 7.67 1gwpA20 GLU 113 H -0.08 -0.00 -0.35 -0.55 8.60 7.62 1gwpA20 GLU 113 HA -0.34 0.11 0.38 -0.75 4.29 3.68 1gwpA20 GLU 113 HB2 -0.06 -0.04 0.18 -0.04 2.09 2.12 1gwpA20 GLU 113 HB3 -0.36 0.05 -0.02 -0.04 1.99 1.62 1gwpA20 GLU 113 HG2 -0.32 0.06 0.03 -0.04 2.34 2.07 1gwpA20 GLU 113 HG3 -0.14 -0.07 0.09 -0.04 2.34 2.18 1gwpA20 GLN 114 H 0.01 0.45 -0.20 -0.55 8.47 8.19 1gwpA20 GLN 114 HA 0.29 0.01 0.37 -0.75 4.36 4.27 1gwpA20 GLN 114 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 1gwpA20 GLN 114 HB3 -0.00 0.12 0.23 -0.04 2.02 2.33 1gwpA20 GLN 114 HG2 -0.02 -0.05 -0.12 -0.04 2.40 2.17 1gwpA20 GLN 114 HG3 0.02 -0.04 -0.15 -0.04 2.39 2.18 1gwpA20 GLN 114 HE21 -0.06 -0.03 -0.11 -0.04 6.97 6.73 1gwpA20 GLN 114 HE22 -0.14 0.14 -0.15 -0.04 7.69 7.50 1gwpA20 ILE 115 H 0.02 0.50 -0.09 -0.55 8.25 8.13 1gwpA20 ILE 115 HA 0.04 0.02 0.39 -0.75 4.18 3.88 1gwpA20 ILE 115 HB 0.02 0.06 0.19 -0.04 1.89 2.12 1gwpA20 ILE 115 HG12 0.16 -0.06 0.05 -0.04 1.49 1.59 1gwpA20 ILE 115 HG13 0.08 0.04 0.04 -0.04 1.21 1.32 1gwpA20 ILE 115 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.79 1gwpA20 ILE 115 HD13 0.13 -0.01 -0.04 -0.04 0.88 0.92 1gwpA20 GLY 116 H -0.10 0.38 -0.31 -0.55 8.43 7.86 1gwpA20 GLY 116 HA2 -0.27 0.04 0.31 -0.51 4.01 3.58 1gwpA20 GLY 116 HA3 -0.10 0.08 0.36 -0.51 4.01 3.83 1gwpA20 TRP 117 H -0.03 0.58 0.08 -0.55 7.97 8.05 1gwpA20 TRP 117 HA 0.06 0.06 0.43 -0.75 4.62 4.41 1gwpA20 TRP 117 HB2 -0.05 0.06 0.18 -0.04 3.23 3.38 1gwpA20 TRP 117 HB3 -0.02 -0.07 0.09 -0.04 3.23 3.19 1gwpA20 TRP 117 HD1 0.08 0.03 0.05 -0.04 7.22 7.34 1gwpA20 TRP 117 HE1 0.02 0.66 0.13 -0.04 10.20 10.97 1gwpA20 TRP 117 HE3 -0.09 0.02 -0.21 -0.04 7.59 7.27 1gwpA20 TRP 117 HZ2 -0.01 0.01 -0.09 -0.04 7.44 7.31 1gwpA20 TRP 117 HZ3 -0.08 -0.05 -0.16 -0.04 7.13 6.79 1gwpA20 TRP 117 HH2 -0.04 -0.04 -0.09 -0.04 7.19 6.98 1gwpA20 MET 118 H 0.14 0.35 -0.49 -0.55 8.47 7.92 1gwpA20 MET 118 HA 0.10 0.27 0.67 -0.75 4.52 4.80 1gwpA20 MET 118 HB2 0.07 0.18 0.18 -0.04 2.15 2.54 1gwpA20 MET 118 HB3 0.04 0.02 0.01 -0.04 2.03 2.06 1gwpA20 MET 118 HG2 0.04 0.08 0.14 -0.04 2.63 2.84 1gwpA20 MET 118 HG3 0.02 -0.24 0.09 -0.04 2.56 2.40 1gwpA20 MET 118 HE3 -0.01 -0.08 -0.03 -0.04 2.10 1.94 1gwpA20 THR 119 H 0.07 0.33 -0.32 -0.55 8.28 7.81 1gwpA20 THR 119 HA 0.05 0.10 0.92 -0.75 4.39 4.70 1gwpA20 THR 119 HB -0.00 -0.00 0.15 -0.04 4.32 4.43 1gwpA20 THR 119 HG23 0.01 -0.04 0.16 -0.04 1.22 1.30 1gwpA20 HIS 120 H 0.17 0.10 -0.25 -0.55 8.41 7.89 1gwpA20 HIS 120 HA 0.01 0.11 0.82 -0.75 4.63 4.81 1gwpA20 HIS 120 HB2 0.01 0.07 -0.07 -0.04 3.26 3.23 1gwpA20 HIS 120 HB3 0.12 0.10 0.04 -0.04 3.20 3.42 1gwpA20 HIS 120 HD2 0.15 -0.00 -0.07 -0.04 6.97 7.00 1gwpA20 HIS 120 HE1 -0.00 -0.03 0.07 -0.04 7.75 7.75 1gwpA20 ASN 121 H -0.64 0.14 0.07 -0.55 8.53 7.55 1gwpA20 ASN 121 HA -0.07 0.10 0.86 -0.75 4.76 4.90 1gwpA20 ASN 121 HB2 -0.14 -0.03 0.15 -0.04 2.88 2.82 1gwpA20 ASN 121 HB3 -0.08 0.00 -0.01 -0.04 2.79 2.66 1gwpA20 ASN 121 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1gwpA20 ASN 121 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1gwpA20 PRO 122 HA -0.03 0.07 0.41 -0.51 4.44 4.38 1gwpA20 PRO 122 HB2 0.02 0.11 -0.06 -0.04 2.28 2.31 1gwpA20 PRO 122 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.05 1gwpA20 PRO 122 HG2 0.02 0.02 -0.02 -0.04 2.03 2.01 1gwpA20 PRO 122 HG3 -0.00 0.00 0.05 -0.04 2.03 2.04 1gwpA20 PRO 122 HD2 -0.03 0.05 0.17 -0.04 3.68 3.83 1gwpA20 PRO 122 HD3 -0.05 0.09 0.27 -0.04 3.65 3.92 1gwpA20 PRO 123 HA 0.09 0.14 0.59 -0.51 4.44 4.76 1gwpA20 PRO 123 HB2 0.04 -0.06 0.04 -0.04 2.28 2.27 1gwpA20 PRO 123 HB3 0.05 0.11 0.07 -0.04 2.02 2.20 1gwpA20 PRO 123 HG2 0.03 -0.05 0.13 -0.04 2.03 2.10 1gwpA20 PRO 123 HG3 0.02 -0.00 0.10 -0.04 2.03 2.11 1gwpA20 PRO 123 HD2 0.02 0.02 0.20 -0.04 3.68 3.87 1gwpA20 PRO 123 HD3 0.01 0.04 0.25 -0.04 3.65 3.90 1gwpA20 ILE 124 H 0.16 0.92 0.46 -0.55 8.25 9.24 1gwpA20 ILE 124 HA 0.08 0.15 0.65 -0.75 4.18 4.30 1gwpA20 ILE 124 HB 0.19 -0.01 0.15 -0.04 1.89 2.18 1gwpA20 ILE 124 HG12 0.03 -0.07 0.01 -0.04 1.49 1.42 1gwpA20 ILE 124 HG13 0.10 0.05 -0.15 -0.04 1.21 1.17 1gwpA20 ILE 124 HG23 -0.08 -0.05 -0.13 -0.04 0.93 0.63 1gwpA20 ILE 124 HD13 0.38 0.06 0.10 -0.04 0.88 1.38 1gwpA20 PRO 125 HA 0.01 0.14 0.50 -0.51 4.44 4.58 1gwpA20 PRO 125 HB2 0.02 -0.15 0.21 -0.04 2.28 2.32 1gwpA20 PRO 125 HB3 0.03 0.11 0.13 -0.04 2.02 2.25 1gwpA20 PRO 125 HG2 0.12 -0.01 0.04 -0.04 2.03 2.14 1gwpA20 PRO 125 HG3 0.07 0.11 0.09 -0.04 2.03 2.26 1gwpA20 PRO 125 HD2 0.10 0.06 0.12 -0.04 3.68 3.91 1gwpA20 PRO 125 HD3 0.07 0.41 0.32 -0.04 3.65 4.41 1gwpA20 VAL 126 H -0.02 0.73 -0.67 -0.55 8.24 7.74 1gwpA20 VAL 126 HA -0.28 0.01 0.26 -0.75 4.13 3.36 1gwpA20 VAL 126 HB -0.11 0.01 0.03 -0.04 2.12 2.01 1gwpA20 VAL 126 HG13 0.03 0.12 0.04 -0.04 0.97 1.12 1gwpA20 VAL 126 HG23 -0.24 -0.03 -0.01 -0.04 0.95 0.62 1gwpA20 GLY 127 H -0.06 0.12 -0.47 -0.55 8.43 7.47 1gwpA20 GLY 127 HA2 -0.05 0.12 0.18 -0.51 4.01 3.75 1gwpA20 GLY 127 HA3 -0.06 0.16 0.37 -0.51 4.01 3.96 1gwpA20 GLU 128 H -0.04 0.13 0.03 -0.55 8.60 8.18 1gwpA20 GLU 128 HA -0.04 0.03 0.25 -0.75 4.29 3.77 1gwpA20 GLU 128 HB2 -0.01 0.03 0.19 -0.04 2.09 2.25 1gwpA20 GLU 128 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 1gwpA20 GLU 128 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.31 1gwpA20 GLU 128 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.28 1gwpA20 ILE 129 H -0.13 0.78 -0.40 -0.55 8.25 7.95 1gwpA20 ILE 129 HA -0.15 0.03 0.36 -0.75 4.18 3.66 1gwpA20 ILE 129 HB -0.48 0.06 0.01 -0.04 1.89 1.44 1gwpA20 ILE 129 HG12 0.15 -0.01 -0.06 -0.04 1.49 1.53 1gwpA20 ILE 129 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 1gwpA20 ILE 129 HG23 -1.47 -0.02 -0.14 -0.04 0.93 -0.74 1gwpA20 ILE 129 HD13 0.02 -0.03 -0.44 -0.04 0.88 0.38 1gwpA20 TYR 130 H -0.28 0.61 -0.03 -0.55 8.29 8.04 1gwpA20 TYR 130 HA -0.56 -0.05 0.37 -0.75 4.56 3.57 1gwpA20 TYR 130 HB2 -0.38 0.31 0.26 -0.04 3.06 3.21 1gwpA20 TYR 130 HB3 -0.21 0.05 0.08 -0.04 2.98 2.86 1gwpA20 TYR 130 HD2 -0.29 -0.02 -0.09 -0.04 7.15 6.71 1gwpA20 TYR 130 HE2 0.02 -0.05 0.01 -0.04 6.85 6.79 1gwpA20 LYS 131 H -0.07 0.75 -0.31 -0.55 8.42 8.24 1gwpA20 LYS 131 HA -0.14 -0.06 0.35 -0.75 4.32 3.72 1gwpA20 LYS 131 HB2 -0.09 -0.10 -0.07 -0.04 1.87 1.56 1gwpA20 LYS 131 HB3 -0.06 0.25 0.07 -0.04 1.79 2.01 1gwpA20 LYS 131 HG2 -0.15 -0.06 0.06 -0.04 1.46 1.28 1gwpA20 LYS 131 HG3 -0.11 -0.25 0.03 -0.04 1.46 1.09 1gwpA20 LYS 131 HD2 -0.02 0.14 -0.41 -0.04 1.69 1.36 1gwpA20 LYS 131 HD3 -0.04 -0.09 -0.13 -0.04 1.68 1.38 1gwpA20 LYS 131 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 1gwpA20 LYS 131 HE3 -0.05 -0.07 -0.00 -0.04 2.99 2.83 1gwpA20 ARG 132 H -0.01 0.63 -0.12 -0.55 8.46 8.41 1gwpA20 ARG 132 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 1gwpA20 ARG 132 HB2 0.07 0.12 0.15 -0.04 1.90 2.20 1gwpA20 ARG 132 HB3 0.19 0.05 0.01 -0.04 1.80 2.01 1gwpA20 ARG 132 HG2 0.12 -0.03 -0.00 -0.04 1.67 1.71 1gwpA20 ARG 132 HG3 0.07 -0.05 0.06 -0.04 1.67 1.71 1gwpA20 ARG 132 HD2 0.11 0.03 -0.01 -0.04 3.22 3.32 1gwpA20 ARG 132 HD3 0.11 -0.02 -0.01 -0.04 3.22 3.26 1gwpA20 TRP 133 H 0.18 0.43 -0.34 -0.55 7.97 7.70 1gwpA20 TRP 133 HA -0.09 0.02 0.40 -0.75 4.62 4.20 1gwpA20 TRP 133 HB2 -0.19 0.14 0.28 -0.04 3.23 3.41 1gwpA20 TRP 133 HB3 -0.16 -0.06 0.04 -0.04 3.23 3.02 1gwpA20 TRP 133 HD1 -0.17 -0.00 -0.11 -0.04 7.22 6.90 1gwpA20 TRP 133 HE1 -0.71 0.03 -0.13 -0.04 10.20 9.34 1gwpA20 TRP 133 HE3 0.04 -0.02 -0.06 -0.04 7.59 7.51 1gwpA20 TRP 133 HZ2 -0.59 0.08 -0.22 -0.04 7.44 6.67 1gwpA20 TRP 133 HZ3 -0.05 -0.04 -0.23 -0.04 7.13 6.78 1gwpA20 TRP 133 HH2 -0.17 -0.19 -0.22 -0.04 7.19 6.57 1gwpA20 ILE 134 H -0.09 0.66 0.12 -0.55 8.25 8.39 1gwpA20 ILE 134 HA -0.04 -0.00 0.38 -0.75 4.18 3.76 1gwpA20 ILE 134 HB -0.14 0.12 0.14 -0.04 1.89 1.97 1gwpA20 ILE 134 HG12 -0.18 -0.02 0.02 -0.04 1.49 1.27 1gwpA20 ILE 134 HG13 -0.58 0.04 0.07 -0.04 1.21 0.70 1gwpA20 ILE 134 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 1gwpA20 ILE 134 HD13 -0.35 -0.00 -0.09 -0.04 0.88 0.40 1gwpA20 ILE 135 H 0.02 0.58 -0.32 -0.55 8.25 7.98 1gwpA20 ILE 135 HA 0.07 -0.07 0.39 -0.75 4.18 3.80 1gwpA20 ILE 135 HB 0.03 0.22 0.19 -0.04 1.89 2.29 1gwpA20 ILE 135 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1gwpA20 ILE 135 HG13 0.10 -0.02 0.08 -0.04 1.21 1.33 1gwpA20 ILE 135 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 1gwpA20 ILE 135 HD13 0.08 -0.00 -0.07 -0.04 0.88 0.85 1gwpA20 LEU 136 H 0.04 0.55 -0.33 -0.55 8.37 8.08 1gwpA20 LEU 136 HA 0.01 -0.04 0.44 -0.75 4.35 4.00 1gwpA20 LEU 136 HB2 0.01 0.27 0.40 -0.04 1.64 2.28 1gwpA20 LEU 136 HB3 -0.07 -0.12 0.04 -0.04 1.64 1.45 1gwpA20 LEU 136 HG 0.02 -0.03 0.07 -0.04 1.64 1.65 1gwpA20 LEU 136 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1gwpA20 LEU 136 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 1gwpA20 GLY 137 H -0.02 0.51 -0.05 -0.55 8.43 8.32 1gwpA20 GLY 137 HA2 -0.01 0.05 0.40 -0.51 4.01 3.94 1gwpA20 GLY 137 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 1gwpA20 LEU 138 H -0.01 0.62 -0.03 -0.55 8.37 8.40 1gwpA20 LEU 138 HA -0.04 -0.02 0.38 -0.75 4.35 3.91 1gwpA20 LEU 138 HB2 -0.03 0.15 0.17 -0.04 1.64 1.88 1gwpA20 LEU 138 HB3 -0.12 -0.08 0.01 -0.04 1.64 1.40 1gwpA20 LEU 138 HG -0.14 0.07 0.02 -0.04 1.64 1.55 1gwpA20 LEU 138 HD13 -0.28 -0.01 -0.07 -0.04 0.93 0.52 1gwpA20 LEU 138 HD23 -0.61 -0.02 0.00 -0.04 0.89 0.21 1gwpA20 ASN 139 H 0.00 0.69 -0.26 -0.55 8.53 8.41 1gwpA20 ASN 139 HA 0.01 -0.05 0.37 -0.75 4.76 4.34 1gwpA20 ASN 139 HB2 0.01 0.21 0.21 -0.04 2.88 3.27 1gwpA20 ASN 139 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 1gwpA20 ASN 139 HD21 0.02 0.03 -0.00 -0.04 7.03 7.03 1gwpA20 ASN 139 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1gwpA20 LYS 140 H 0.01 0.56 -0.08 -0.55 8.42 8.35 1gwpA20 LYS 140 HA 0.02 0.01 0.42 -0.75 4.32 4.01 1gwpA20 LYS 140 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 1gwpA20 LYS 140 HB3 0.01 0.07 0.08 -0.04 1.79 1.91 1gwpA20 LYS 140 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1gwpA20 LYS 140 HG3 0.01 -0.03 0.10 -0.04 1.46 1.50 1gwpA20 LYS 140 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 1gwpA20 LYS 140 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1gwpA20 LYS 140 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1gwpA20 LYS 140 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 1gwpA20 ILE 141 H 0.03 0.48 -0.33 -0.55 8.25 7.88 1gwpA20 ILE 141 HA 0.06 0.02 0.45 -0.75 4.18 3.96 1gwpA20 ILE 141 HB 0.06 0.14 0.20 -0.04 1.89 2.25 1gwpA20 ILE 141 HG12 0.09 -0.06 0.04 -0.04 1.49 1.52 1gwpA20 ILE 141 HG13 0.06 0.15 -0.04 -0.04 1.21 1.34 1gwpA20 ILE 141 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.79 1gwpA20 ILE 141 HD13 0.24 -0.06 -0.14 -0.04 0.88 0.88 1gwpA20 VAL 142 H 0.01 0.70 0.01 -0.55 8.24 8.42 1gwpA20 VAL 142 HA 0.07 0.04 0.32 -0.75 4.13 3.81 1gwpA20 VAL 142 HB 0.01 0.13 0.15 -0.04 2.12 2.38 1gwpA20 VAL 142 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 1gwpA20 VAL 142 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.68 1gwpA20 ARG 143 H 0.05 0.44 -0.45 -0.55 8.46 7.95 1gwpA20 ARG 143 HA 0.05 -0.00 0.41 -0.75 4.34 4.04 1gwpA20 ARG 143 HB2 0.03 0.06 0.14 -0.04 1.90 2.09 1gwpA20 ARG 143 HB3 0.03 0.15 0.11 -0.04 1.80 2.05 1gwpA20 ARG 143 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 1gwpA20 ARG 143 HG3 0.02 -0.05 0.03 -0.04 1.67 1.64 1gwpA20 ARG 143 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1gwpA20 ARG 143 HD3 0.02 0.03 -0.06 -0.04 3.22 3.18 1gwpA20 MET 144 H 0.08 0.40 -0.12 -0.55 8.47 8.28 1gwpA20 MET 144 HA 0.05 0.07 0.56 -0.75 4.52 4.44 1gwpA20 MET 144 HB2 0.06 -0.02 0.13 -0.04 2.15 2.28 1gwpA20 MET 144 HB3 0.12 0.04 0.08 -0.04 2.03 2.24 1gwpA20 MET 144 HG2 0.04 0.08 0.13 -0.04 2.63 2.84 1gwpA20 MET 144 HG3 0.03 -0.05 0.07 -0.04 2.56 2.57 1gwpA20 MET 144 HE3 0.14 0.01 -0.15 -0.04 2.10 2.07 1gwpA20 TYR 145 H 0.22 0.22 -0.42 -0.55 8.29 7.75 1gwpA20 TYR 145 HA -0.01 0.09 0.54 -0.75 4.56 4.42 1gwpA20 TYR 145 HB2 0.04 0.10 0.08 -0.04 3.06 3.24 1gwpA20 TYR 145 HB3 0.02 -0.02 -0.07 -0.04 2.98 2.86 1gwpA20 TYR 145 HD2 0.00 -0.00 -0.05 -0.04 7.15 7.06 1gwpA20 TYR 145 HE2 -0.09 0.01 0.04 -0.04 6.85 6.77 1gwpA20 SER 146 H 0.11 0.43 -0.15 -0.55 8.46 8.30 1gwpA20 SER 146 HA 0.06 -0.09 0.35 -0.75 4.49 4.05 1gwpA20 SER 146 HB2 0.05 0.19 0.24 -0.04 3.95 4.38 1gwpA20 SER 146 HB3 0.03 -0.04 0.01 -0.04 3.93 3.89 1gwpA20 PRO 147 HA -0.01 -0.06 0.56 -0.51 4.44 4.43 1gwpA20 PRO 147 HB2 -0.01 0.06 0.09 -0.04 2.28 2.37 1gwpA20 PRO 147 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.98 1gwpA20 PRO 147 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1gwpA20 PRO 147 HG3 0.01 -0.04 0.08 -0.04 2.03 2.04 1gwpA20 PRO 147 HD2 0.04 0.00 -0.84 -0.04 3.68 2.84 1gwpA20 PRO 147 HD3 0.03 0.19 0.12 -0.04 3.65 3.95 1gwpA20 THR 148 H -0.03 0.09 0.26 -0.55 8.28 8.05 1gwpA20 THR 148 HA -0.11 0.11 0.32 -0.75 4.39 3.96 1gwpA20 THR 148 HB -0.05 0.07 0.17 -0.04 4.32 4.48 1gwpA20 THR 148 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.09 1gwpA20 SER 149 H -0.10 0.08 0.00 -0.55 8.46 7.89 1gwpA20 SER 149 HA -0.05 -0.03 0.42 -0.75 4.49 4.08 1gwpA20 SER 149 HB2 -0.06 0.38 -0.26 -0.04 3.95 3.97 1gwpA20 SER 149 HB3 -0.07 -0.06 0.06 -0.04 3.93 3.82 1gwpA20 ILE 150 H -0.05 0.11 0.12 -0.55 8.25 7.88 1gwpA20 ILE 150 HA -0.06 0.04 0.48 -0.75 4.18 3.89 1gwpA20 ILE 150 HB -0.03 0.00 0.14 -0.04 1.89 1.95 1gwpA20 ILE 150 HG12 -0.04 0.04 0.06 -0.04 1.49 1.50 1gwpA20 ILE 150 HG13 -0.05 -0.06 0.07 -0.04 1.21 1.13 1gwpA20 ILE 150 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1gwpA20 ILE 150 HD13 -0.03 0.01 0.04 -0.04 0.88 0.85 1gwpA20 LEU 151 H -0.05 0.12 0.14 -0.55 8.37 8.03 1gwpA20 LEU 151 HA -0.04 0.15 0.19 -0.75 4.35 3.89 1gwpA20 LEU 151 HB2 -0.05 0.01 0.15 -0.04 1.64 1.72 1gwpA20 LEU 151 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 1gwpA20 LEU 151 HG -0.03 0.02 0.06 -0.04 1.64 1.65 1gwpA20 LEU 151 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1gwpA20 LEU 151 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.85