============================================================================= 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 -0.447 -6.803 0.448 -99.200 -91.000 TRP 23 1.040 -0.183 9.779 8.858 -99.200 -91.000 TRP6 23 1.020 -1.354 11.570 7.890 -99.200 -91.000 PHE 32 1.000 -7.437 13.636 11.748 -99.200 -91.000 PHE 40 1.000 -4.277 9.373 5.454 -99.200 -91.000 HIS 62 0.900 -7.471 13.596 16.456 -99.200 -91.000 TRP 80 1.040 -18.556 0.154 -5.001 -99.200 -91.000 TRP6 80 1.020 -17.589 2.057 -5.978 -99.200 -91.000 HIS 84 0.900 -20.982 -0.967 -8.717 -99.200 -91.000 HIS 87 0.900 -30.991 -9.186 -1.377 -99.200 -91.000 TRP 117 1.040 -14.181 -8.763 -5.035 -99.200 -91.000 TRP6 117 1.020 -14.662 -8.908 -2.741 -99.200 -91.000 HIS 120 0.900 -10.757 -13.263 -9.480 -99.200 -91.000 TYR 130 0.840 -10.456 1.042 2.968 -99.200 -91.000 TRP 133 1.040 -15.102 4.367 -0.858 -99.200 -91.000 TRP6 133 1.020 -16.114 2.387 -0.104 -99.200 -91.000 TYR 145 0.840 -9.723 19.409 13.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwpA11 PRO 1 HA -0.04 0.01 0.13 -0.51 4.44 4.03 1gwpA11 PRO 1 HB2 -0.02 -0.00 -0.04 -0.04 2.28 2.17 1gwpA11 PRO 1 HB3 -0.04 0.08 0.03 -0.04 2.02 2.05 1gwpA11 PRO 1 HG2 -0.02 0.27 0.05 -0.04 2.03 2.29 1gwpA11 PRO 1 HG3 -0.04 -0.07 0.04 -0.04 2.03 1.91 1gwpA11 PRO 1 HD2 -0.05 -0.03 -0.26 -0.04 3.68 3.29 1gwpA11 PRO 1 HD3 -0.08 -0.11 -0.03 -0.04 3.65 3.39 1gwpA11 ILE 2 H -0.01 0.25 0.04 -0.55 8.25 7.98 1gwpA11 ILE 2 HA 0.07 -0.02 0.90 -0.75 4.18 4.37 1gwpA11 ILE 2 HB 0.00 0.08 0.07 -0.04 1.89 2.00 1gwpA11 ILE 2 HG12 0.06 -0.13 -0.11 -0.04 1.49 1.27 1gwpA11 ILE 2 HG13 -0.01 0.13 0.01 -0.04 1.21 1.29 1gwpA11 ILE 2 HG23 0.03 0.03 -0.09 -0.04 0.93 0.85 1gwpA11 ILE 2 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 1gwpA11 VAL 3 H 0.01 0.71 0.44 -0.55 8.24 8.86 1gwpA11 VAL 3 HA -0.00 0.17 0.91 -0.75 4.13 4.46 1gwpA11 VAL 3 HB -0.01 0.03 0.06 -0.04 2.12 2.16 1gwpA11 VAL 3 HG13 -0.00 0.03 -0.24 -0.04 0.97 0.72 1gwpA11 VAL 3 HG23 -0.01 -0.06 -0.15 -0.04 0.95 0.69 1gwpA11 GLN 4 H -0.01 0.19 0.19 -0.55 8.47 8.30 1gwpA11 GLN 4 HA -0.01 0.10 1.12 -0.75 4.36 4.82 1gwpA11 GLN 4 HB2 -0.00 -0.02 0.05 -0.04 2.15 2.14 1gwpA11 GLN 4 HB3 -0.00 -0.02 0.15 -0.04 2.02 2.11 1gwpA11 GLN 4 HG2 -0.00 0.25 -0.17 -0.04 2.40 2.44 1gwpA11 GLN 4 HG3 -0.01 0.02 0.09 -0.04 2.39 2.45 1gwpA11 GLN 4 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1gwpA11 GLN 4 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 1gwpA11 ASN 5 H -0.01 0.61 0.15 -0.55 8.53 8.73 1gwpA11 ASN 5 HA -0.02 0.12 0.33 -0.75 4.76 4.44 1gwpA11 ASN 5 HB2 -0.02 -0.03 -0.10 -0.04 2.88 2.69 1gwpA11 ASN 5 HB3 -0.01 -0.15 0.07 -0.04 2.79 2.65 1gwpA11 ASN 5 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 1gwpA11 ASN 5 HD22 -0.02 -0.15 0.07 -0.04 7.74 7.61 1gwpA11 LEU 6 H -0.01 0.09 0.09 -0.55 8.37 7.99 1gwpA11 LEU 6 HA -0.01 0.09 0.35 -0.75 4.35 4.03 1gwpA11 LEU 6 HB2 -0.01 -0.14 0.13 -0.04 1.64 1.58 1gwpA11 LEU 6 HB3 -0.01 0.08 0.02 -0.04 1.64 1.69 1gwpA11 LEU 6 HG -0.01 0.01 0.09 -0.04 1.64 1.69 1gwpA11 LEU 6 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1gwpA11 LEU 6 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 1gwpA11 GLN 7 H -0.01 -0.11 -0.08 -0.55 8.47 7.73 1gwpA11 GLN 7 HA -0.00 0.19 0.33 -0.75 4.36 4.12 1gwpA11 GLN 7 HB2 -0.00 -0.01 0.21 -0.04 2.15 2.31 1gwpA11 GLN 7 HB3 -0.00 0.19 0.18 -0.04 2.02 2.35 1gwpA11 GLN 7 HG2 -0.01 -0.11 -0.22 -0.04 2.40 2.03 1gwpA11 GLN 7 HG3 -0.00 0.01 -0.08 -0.04 2.39 2.28 1gwpA11 GLN 7 HE21 -0.01 -0.04 -0.11 -0.04 6.97 6.77 1gwpA11 GLN 7 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.60 1gwpA11 GLY 8 H -0.01 -0.09 0.04 -0.55 8.43 7.83 1gwpA11 GLY 8 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1gwpA11 GLY 8 HA3 -0.00 0.19 0.45 -0.51 4.01 4.13 1gwpA11 GLN 9 H -0.01 0.19 0.16 -0.55 8.47 8.27 1gwpA11 GLN 9 HA -0.01 0.25 0.61 -0.75 4.36 4.46 1gwpA11 GLN 9 HB2 -0.01 -0.19 -0.11 -0.04 2.15 1.79 1gwpA11 GLN 9 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.98 1gwpA11 GLN 9 HG2 -0.01 0.34 0.34 -0.04 2.40 3.03 1gwpA11 GLN 9 HG3 -0.01 -0.05 -0.06 -0.04 2.39 2.22 1gwpA11 GLN 9 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.84 1gwpA11 GLN 9 HE22 -0.03 0.00 0.01 -0.04 7.69 7.63 1gwpA11 MET 10 H -0.02 0.30 0.21 -0.55 8.47 8.41 1gwpA11 MET 10 HA -0.02 0.12 1.08 -0.75 4.52 4.94 1gwpA11 MET 10 HB2 0.00 0.01 0.03 -0.04 2.15 2.16 1gwpA11 MET 10 HB3 -0.00 -0.01 -0.07 -0.04 2.03 1.91 1gwpA11 MET 10 HG2 -0.00 0.02 0.14 -0.04 2.63 2.75 1gwpA11 MET 10 HG3 0.01 0.00 -0.16 -0.04 2.56 2.37 1gwpA11 MET 10 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.92 1gwpA11 VAL 11 H -0.03 0.79 0.35 -0.55 8.24 8.79 1gwpA11 VAL 11 HA -0.16 0.06 0.71 -0.75 4.13 3.97 1gwpA11 VAL 11 HB -0.18 0.05 0.09 -0.04 2.12 2.04 1gwpA11 VAL 11 HG13 -0.09 0.00 -0.14 -0.04 0.97 0.70 1gwpA11 VAL 11 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.70 1gwpA11 HIS 12 H -0.61 0.10 0.22 -0.55 8.41 7.58 1gwpA11 HIS 12 HA -0.02 0.16 1.12 -0.75 4.63 5.13 1gwpA11 HIS 12 HB2 -0.03 0.09 0.08 -0.04 3.26 3.36 1gwpA11 HIS 12 HB3 -0.03 -0.01 0.03 -0.04 3.20 3.15 1gwpA11 HIS 12 HD2 -0.03 0.04 0.01 -0.04 6.97 6.94 1gwpA11 HIS 12 HE1 -0.02 0.04 0.02 -0.04 7.75 7.74 1gwpA11 GLN 13 H 0.09 0.71 0.26 -0.55 8.47 8.98 1gwpA11 GLN 13 HA 0.05 0.15 0.96 -0.75 4.36 4.77 1gwpA11 GLN 13 HB2 0.02 0.02 0.05 -0.04 2.15 2.19 1gwpA11 GLN 13 HB3 0.01 0.05 0.22 -0.04 2.02 2.26 1gwpA11 GLN 13 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1gwpA11 GLN 13 HG3 0.00 0.02 -0.02 -0.04 2.39 2.35 1gwpA11 GLN 13 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1gwpA11 GLN 13 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1gwpA11 ALA 14 H 0.25 -0.05 -0.27 -0.55 8.40 7.78 1gwpA11 ALA 14 HA -0.04 -0.12 0.29 -0.75 4.34 3.71 1gwpA11 ALA 14 HB3 0.03 0.04 -0.03 -0.04 1.41 1.41 1gwpA11 ILE 15 H -0.03 0.01 0.13 -0.55 8.25 7.81 1gwpA11 ILE 15 HA -0.05 0.19 0.63 -0.75 4.18 4.19 1gwpA11 ILE 15 HB -0.05 -0.09 0.11 -0.04 1.89 1.81 1gwpA11 ILE 15 HG12 -0.05 0.02 0.11 -0.04 1.49 1.52 1gwpA11 ILE 15 HG13 -0.08 0.08 0.12 -0.04 1.21 1.29 1gwpA11 ILE 15 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.78 1gwpA11 ILE 15 HD13 -0.10 -0.07 -0.01 -0.04 0.88 0.66 1gwpA11 SER 16 H -0.03 0.15 0.21 -0.55 8.46 8.24 1gwpA11 SER 16 HA -0.00 0.37 1.03 -0.75 4.49 5.13 1gwpA11 SER 16 HB2 -0.01 0.20 0.06 -0.04 3.95 4.15 1gwpA11 SER 16 HB3 -0.02 0.05 0.11 -0.04 3.93 4.03 1gwpA11 PRO 17 HA 0.02 0.14 0.58 -0.51 4.44 4.67 1gwpA11 PRO 17 HB2 0.02 0.07 0.00 -0.04 2.28 2.33 1gwpA11 PRO 17 HB3 0.01 0.09 0.09 -0.04 2.02 2.17 1gwpA11 PRO 17 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1gwpA11 PRO 17 HG3 0.01 0.12 0.09 -0.04 2.03 2.20 1gwpA11 PRO 17 HD2 0.00 0.08 0.27 -0.04 3.68 3.99 1gwpA11 PRO 17 HD3 0.00 0.29 0.25 -0.04 3.65 4.15 1gwpA11 ARG 18 H 0.01 0.20 0.02 -0.55 8.46 8.15 1gwpA11 ARG 18 HA 0.02 0.14 0.46 -0.75 4.34 4.21 1gwpA11 ARG 18 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 1gwpA11 ARG 18 HB3 0.01 0.07 -0.06 -0.04 1.80 1.78 1gwpA11 ARG 18 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 1gwpA11 ARG 18 HG3 0.01 0.05 0.02 -0.04 1.67 1.72 1gwpA11 ARG 18 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1gwpA11 ARG 18 HD3 0.02 -0.03 0.03 -0.04 3.22 3.21 1gwpA11 THR 19 H 0.01 0.01 -0.38 -0.55 8.28 7.38 1gwpA11 THR 19 HA 0.04 0.15 0.51 -0.75 4.39 4.33 1gwpA11 THR 19 HB -0.02 -0.10 0.11 -0.04 4.32 4.27 1gwpA11 THR 19 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.03 1gwpA11 LEU 20 H 0.04 0.44 -0.06 -0.55 8.37 8.24 1gwpA11 LEU 20 HA 0.18 0.06 0.44 -0.75 4.35 4.28 1gwpA11 LEU 20 HB2 0.05 0.06 0.20 -0.04 1.64 1.91 1gwpA11 LEU 20 HB3 0.11 0.05 0.00 -0.04 1.64 1.76 1gwpA11 LEU 20 HG -0.01 -0.07 0.06 -0.04 1.64 1.58 1gwpA11 LEU 20 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.84 1gwpA11 LEU 20 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1gwpA11 ASN 21 H 0.07 0.55 -0.22 -0.55 8.53 8.38 1gwpA11 ASN 21 HA 0.06 0.05 0.36 -0.75 4.76 4.48 1gwpA11 ASN 21 HB2 0.04 0.11 0.16 -0.04 2.88 3.14 1gwpA11 ASN 21 HB3 0.04 -0.06 0.20 -0.04 2.79 2.93 1gwpA11 ASN 21 HD21 0.03 0.01 -0.10 -0.04 7.03 6.92 1gwpA11 ASN 21 HD22 0.02 -0.00 -0.10 -0.04 7.74 7.61 1gwpA11 ALA 22 H 0.07 0.53 -0.13 -0.55 8.40 8.32 1gwpA11 ALA 22 HA 0.04 0.01 0.35 -0.75 4.34 3.99 1gwpA11 ALA 22 HB3 0.07 0.03 0.13 -0.04 1.41 1.59 1gwpA11 TRP 23 H 0.26 0.55 -0.38 -0.55 7.97 7.85 1gwpA11 TRP 23 HA 0.02 -0.04 0.39 -0.75 4.62 4.25 1gwpA11 TRP 23 HB2 -0.00 0.01 0.11 -0.04 3.23 3.31 1gwpA11 TRP 23 HB3 0.01 0.12 0.25 -0.04 3.23 3.57 1gwpA11 TRP 23 HD1 0.05 0.06 -0.00 -0.04 7.22 7.29 1gwpA11 TRP 23 HE1 0.11 0.11 -0.01 -0.04 10.20 10.38 1gwpA11 TRP 23 HE3 0.08 0.04 0.01 -0.04 7.59 7.67 1gwpA11 TRP 23 HZ2 -0.36 0.01 0.00 -0.04 7.44 7.05 1gwpA11 TRP 23 HZ3 0.10 -0.01 -0.01 -0.04 7.13 7.16 1gwpA11 TRP 23 HH2 -0.33 -0.03 0.01 -0.04 7.19 6.80 1gwpA11 VAL 24 H 0.12 0.83 0.01 -0.55 8.24 8.65 1gwpA11 VAL 24 HA -0.35 -0.05 0.33 -0.75 4.13 3.31 1gwpA11 VAL 24 HB 0.00 0.18 0.22 -0.04 2.12 2.49 1gwpA11 VAL 24 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.78 1gwpA11 VAL 24 HG23 0.07 0.05 0.03 -0.04 0.95 1.05 1gwpA11 LYS 25 H -0.05 0.50 -0.42 -0.55 8.42 7.90 1gwpA11 LYS 25 HA -0.07 0.02 0.46 -0.75 4.32 3.97 1gwpA11 LYS 25 HB2 -0.01 0.07 0.12 -0.04 1.87 2.01 1gwpA11 LYS 25 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 1gwpA11 LYS 25 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1gwpA11 LYS 25 HG3 -0.03 -0.01 0.00 -0.04 1.46 1.39 1gwpA11 LYS 25 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.58 1gwpA11 LYS 25 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1gwpA11 LYS 25 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1gwpA11 LYS 25 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1gwpA11 VAL 26 H -0.11 0.62 0.07 -0.55 8.24 8.27 1gwpA11 VAL 26 HA -0.07 0.01 0.46 -0.75 4.13 3.78 1gwpA11 VAL 26 HB -0.10 0.12 0.33 -0.04 2.12 2.43 1gwpA11 VAL 26 HG13 0.01 -0.05 -0.07 -0.04 0.97 0.82 1gwpA11 VAL 26 HG23 0.10 -0.03 -0.03 -0.04 0.95 0.94 1gwpA11 VAL 27 H -0.74 0.78 0.04 -0.55 8.24 7.77 1gwpA11 VAL 27 HA -0.40 -0.30 0.55 -0.75 4.13 3.22 1gwpA11 VAL 27 HB -0.61 0.19 0.09 -0.04 2.12 1.75 1gwpA11 VAL 27 HG13 -0.18 -0.07 0.07 -0.04 0.97 0.76 1gwpA11 VAL 27 HG23 -2.22 -0.02 0.01 -0.04 0.95 -1.32 1gwpA11 GLU 28 H -0.24 0.63 -0.21 -0.55 8.60 8.23 1gwpA11 GLU 28 HA -0.08 -0.02 0.33 -0.75 4.29 3.76 1gwpA11 GLU 28 HB2 -0.10 0.09 0.14 -0.04 2.09 2.18 1gwpA11 GLU 28 HB3 -0.08 0.03 0.16 -0.04 1.99 2.05 1gwpA11 GLU 28 HG2 -0.04 -0.00 0.10 -0.04 2.34 2.36 1gwpA11 GLU 28 HG3 -0.04 -0.06 0.02 -0.04 2.34 2.22 1gwpA11 GLU 29 H -0.11 0.30 -0.53 -0.55 8.60 7.72 1gwpA11 GLU 29 HA -0.03 0.07 0.63 -0.75 4.29 4.20 1gwpA11 GLU 29 HB2 -0.05 0.20 0.16 -0.04 2.09 2.36 1gwpA11 GLU 29 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.96 1gwpA11 GLU 29 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.22 1gwpA11 GLU 29 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 1gwpA11 LYS 30 H -0.08 0.61 0.12 -0.55 8.42 8.51 1gwpA11 LYS 30 HA 0.00 0.16 0.77 -0.75 4.32 4.50 1gwpA11 LYS 30 HB2 -0.04 0.11 0.13 -0.04 1.87 2.03 1gwpA11 LYS 30 HB3 -0.02 -0.21 -0.04 -0.04 1.79 1.48 1gwpA11 LYS 30 HG2 0.02 -0.07 -0.04 -0.04 1.46 1.33 1gwpA11 LYS 30 HG3 0.01 0.11 -0.04 -0.04 1.46 1.50 1gwpA11 LYS 30 HD2 0.00 0.05 -0.04 -0.04 1.69 1.67 1gwpA11 LYS 30 HD3 0.02 -0.15 -0.11 -0.04 1.68 1.40 1gwpA11 LYS 30 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1gwpA11 LYS 30 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1gwpA11 ALA 31 H -0.11 -0.15 0.22 -0.55 8.40 7.81 1gwpA11 ALA 31 HA 0.01 -0.19 0.45 -0.75 4.34 3.86 1gwpA11 ALA 31 HB3 0.06 0.01 -0.00 -0.04 1.41 1.43 1gwpA11 PHE 32 H -0.05 -0.02 0.13 -0.55 8.34 7.85 1gwpA11 PHE 32 HA -0.10 -0.07 0.36 -0.75 4.62 4.06 1gwpA11 PHE 32 HB2 -0.46 0.28 -0.26 -0.04 3.15 2.67 1gwpA11 PHE 32 HB3 -0.47 0.05 0.17 -0.04 3.06 2.78 1gwpA11 PHE 32 HD2 -0.16 -0.00 -0.07 -0.04 7.28 7.01 1gwpA11 PHE 32 HE2 -0.18 -0.04 -0.00 -0.04 7.38 7.11 1gwpA11 PHE 32 HZ -0.13 0.02 -0.00 -0.04 7.32 7.16 1gwpA11 SER 33 H -0.01 -0.10 -0.00 -0.55 8.46 7.80 1gwpA11 SER 33 HA 0.09 0.50 0.88 -0.75 4.49 5.20 1gwpA11 SER 33 HB2 0.03 -0.10 -0.08 -0.04 3.95 3.76 1gwpA11 SER 33 HB3 0.04 -0.26 0.01 -0.04 3.93 3.68 1gwpA11 PRO 34 HA 0.05 0.13 0.52 -0.51 4.44 4.62 1gwpA11 PRO 34 HB2 0.04 0.00 0.09 -0.04 2.28 2.37 1gwpA11 PRO 34 HB3 0.05 0.14 0.11 -0.04 2.02 2.28 1gwpA11 PRO 34 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 1gwpA11 PRO 34 HG3 0.06 0.16 0.10 -0.04 2.03 2.30 1gwpA11 PRO 34 HD2 0.05 0.05 0.18 -0.04 3.68 3.92 1gwpA11 PRO 34 HD3 0.09 0.32 0.24 -0.04 3.65 4.26 1gwpA11 GLU 35 H 0.04 0.06 -0.55 -0.55 8.60 7.60 1gwpA11 GLU 35 HA 0.04 0.26 0.94 -0.75 4.29 4.78 1gwpA11 GLU 35 HB2 0.03 0.02 -0.01 -0.04 2.09 2.10 1gwpA11 GLU 35 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1gwpA11 GLU 35 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1gwpA11 GLU 35 HG3 0.03 -0.00 0.09 -0.04 2.34 2.42 1gwpA11 VAL 36 H 0.04 0.41 -0.20 -0.55 8.24 7.94 1gwpA11 VAL 36 HA 0.15 0.21 0.89 -0.75 4.13 4.62 1gwpA11 VAL 36 HB 0.01 0.10 0.14 -0.04 2.12 2.33 1gwpA11 VAL 36 HG13 0.16 -0.00 -0.01 -0.04 0.97 1.07 1gwpA11 VAL 36 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1gwpA11 ILE 37 H 0.03 0.15 -0.08 -0.55 8.25 7.80 1gwpA11 ILE 37 HA -0.00 0.08 0.46 -0.75 4.18 3.96 1gwpA11 ILE 37 HB 0.02 0.10 0.04 -0.04 1.89 2.01 1gwpA11 ILE 37 HG12 0.01 -0.03 0.04 -0.04 1.49 1.46 1gwpA11 ILE 37 HG13 0.01 0.10 -0.01 -0.04 1.21 1.27 1gwpA11 ILE 37 HG23 0.01 -0.00 0.01 -0.04 0.93 0.90 1gwpA11 ILE 37 HD13 -0.05 0.05 -0.38 -0.04 0.88 0.45 1gwpA11 PRO 38 HA 0.03 0.13 0.48 -0.51 4.44 4.57 1gwpA11 PRO 38 HB2 0.03 0.07 -0.09 -0.04 2.28 2.25 1gwpA11 PRO 38 HB3 0.03 0.08 0.03 -0.04 2.02 2.11 1gwpA11 PRO 38 HG2 0.04 0.14 -0.06 -0.04 2.03 2.11 1gwpA11 PRO 38 HG3 0.03 0.15 0.03 -0.04 2.03 2.20 1gwpA11 PRO 38 HD2 0.06 -0.09 -0.70 -0.04 3.68 2.90 1gwpA11 PRO 38 HD3 0.04 0.21 0.01 -0.04 3.65 3.86 1gwpA11 MET 39 H 0.09 0.15 -0.45 -0.55 8.47 7.71 1gwpA11 MET 39 HA 0.06 0.11 0.37 -0.75 4.52 4.31 1gwpA11 MET 39 HB2 0.16 0.06 0.17 -0.04 2.15 2.50 1gwpA11 MET 39 HB3 0.28 0.01 -0.06 -0.04 2.03 2.22 1gwpA11 MET 39 HG2 0.09 -0.01 0.04 -0.04 2.63 2.70 1gwpA11 MET 39 HG3 0.09 0.08 0.05 -0.04 2.56 2.73 1gwpA11 MET 39 HE3 0.29 -0.01 -0.05 -0.04 2.10 2.29 1gwpA11 PHE 40 H 0.17 0.43 -0.34 -0.55 8.34 8.05 1gwpA11 PHE 40 HA -0.40 0.07 0.49 -0.75 4.62 4.03 1gwpA11 PHE 40 HB2 -0.18 0.30 0.19 -0.04 3.15 3.41 1gwpA11 PHE 40 HB3 -0.20 0.05 0.06 -0.04 3.06 2.94 1gwpA11 PHE 40 HD2 -1.34 0.01 -0.08 -0.04 7.28 5.82 1gwpA11 PHE 40 HE2 -1.13 0.02 -0.07 -0.04 7.38 6.15 1gwpA11 PHE 40 HZ -0.36 0.01 -0.23 -0.04 7.32 6.69 1gwpA11 SER 41 H 0.06 0.48 -0.14 -0.55 8.46 8.31 1gwpA11 SER 41 HA -0.05 0.00 0.37 -0.75 4.49 4.06 1gwpA11 SER 41 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.93 1gwpA11 SER 41 HB3 0.02 0.22 0.19 -0.04 3.93 4.32 1gwpA11 ALA 42 H -0.03 0.43 -0.40 -0.55 8.40 7.85 1gwpA11 ALA 42 HA -0.05 0.06 0.44 -0.75 4.34 4.04 1gwpA11 ALA 42 HB3 -0.02 0.07 0.03 -0.04 1.41 1.45 1gwpA11 LEU 43 H -0.15 0.25 -0.40 -0.55 8.37 7.52 1gwpA11 LEU 43 HA -0.13 -0.00 0.35 -0.75 4.35 3.82 1gwpA11 LEU 43 HB2 -0.41 0.04 0.34 -0.04 1.64 1.57 1gwpA11 LEU 43 HB3 -0.49 -0.10 -0.01 -0.04 1.64 1.00 1gwpA11 LEU 43 HG -0.05 0.03 0.06 -0.04 1.64 1.63 1gwpA11 LEU 43 HD13 -0.06 -0.05 -0.07 -0.04 0.93 0.71 1gwpA11 LEU 43 HD23 -0.09 -0.02 0.02 -0.04 0.89 0.76 1gwpA11 SER 44 H -0.30 0.44 -0.29 -0.55 8.46 7.76 1gwpA11 SER 44 HA -0.23 0.04 0.52 -0.75 4.49 4.08 1gwpA11 SER 44 HB2 -0.36 0.06 0.09 -0.04 3.95 3.71 1gwpA11 SER 44 HB3 -0.19 0.08 0.21 -0.04 3.93 3.99 1gwpA11 GLU 45 H -0.11 0.38 0.09 -0.55 8.60 8.41 1gwpA11 GLU 45 HA -0.06 0.07 0.36 -0.75 4.29 3.91 1gwpA11 GLU 45 HB2 -0.07 0.24 -0.56 -0.04 2.09 1.66 1gwpA11 GLU 45 HB3 -0.05 -0.04 0.12 -0.04 1.99 1.98 1gwpA11 GLU 45 HG2 -0.03 -0.07 0.10 -0.04 2.34 2.30 1gwpA11 GLU 45 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.31 1gwpA11 GLY 46 H -0.09 -0.20 -0.76 -0.55 8.43 6.83 1gwpA11 GLY 46 HA2 -0.04 0.18 0.63 -0.51 4.01 4.26 1gwpA11 GLY 46 HA3 -0.06 -0.04 0.07 -0.51 4.01 3.47 1gwpA11 ALA 47 H -0.10 -0.09 -0.01 -0.55 8.40 7.66 1gwpA11 ALA 47 HA -0.07 0.13 0.49 -0.75 4.34 4.13 1gwpA11 ALA 47 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 1gwpA11 THR 48 H -0.10 0.08 0.09 -0.55 8.28 7.81 1gwpA11 THR 48 HA -0.09 0.24 0.48 -0.75 4.39 4.27 1gwpA11 THR 48 HB -0.13 0.09 0.14 -0.04 4.32 4.37 1gwpA11 THR 48 HG23 -0.14 0.04 -0.01 -0.04 1.22 1.07 1gwpA11 PRO 49 HA 0.03 0.18 0.52 -0.51 4.44 4.66 1gwpA11 PRO 49 HB2 -0.20 0.09 -0.05 -0.04 2.28 2.09 1gwpA11 PRO 49 HB3 -0.69 0.25 0.06 -0.04 2.02 1.60 1gwpA11 PRO 49 HG2 -0.14 -0.06 0.06 -0.04 2.03 1.84 1gwpA11 PRO 49 HG3 -0.24 0.17 0.02 -0.04 2.03 1.94 1gwpA11 PRO 49 HD2 -0.15 -0.02 0.23 -0.04 3.68 3.69 1gwpA11 PRO 49 HD3 -0.16 0.21 0.17 -0.04 3.65 3.83 1gwpA11 GLN 50 H -0.12 0.12 -0.01 -0.55 8.47 7.91 1gwpA11 GLN 50 HA -0.03 0.20 0.45 -0.75 4.36 4.22 1gwpA11 GLN 50 HB2 -0.16 -0.06 0.13 -0.04 2.15 2.02 1gwpA11 GLN 50 HB3 -0.11 0.05 -0.06 -0.04 2.02 1.86 1gwpA11 GLN 50 HG2 -0.03 0.08 0.07 -0.04 2.40 2.47 1gwpA11 GLN 50 HG3 -0.05 -0.05 0.06 -0.04 2.39 2.30 1gwpA11 GLN 50 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1gwpA11 GLN 50 HE22 -0.01 0.05 0.02 -0.04 7.69 7.71 1gwpA11 ASP 51 H -0.11 -0.01 -0.38 -0.55 8.40 7.35 1gwpA11 ASP 51 HA -0.08 0.11 0.40 -0.75 4.63 4.31 1gwpA11 ASP 51 HB2 -0.10 -0.05 0.05 -0.04 2.71 2.57 1gwpA11 ASP 51 HB3 -0.11 0.12 -0.08 -0.04 2.70 2.58 1gwpA11 LEU 52 H -0.03 0.54 -0.14 -0.55 8.37 8.19 1gwpA11 LEU 52 HA -0.15 0.04 0.33 -0.75 4.35 3.82 1gwpA11 LEU 52 HB2 0.10 0.28 0.09 -0.04 1.64 2.07 1gwpA11 LEU 52 HB3 -0.02 0.02 -0.08 -0.04 1.64 1.53 1gwpA11 LEU 52 HG -0.16 -0.09 -0.03 -0.04 1.64 1.32 1gwpA11 LEU 52 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 1gwpA11 LEU 52 HD23 -0.24 0.00 -0.01 -0.04 0.89 0.60 1gwpA11 ASN 53 H 0.06 0.41 -0.50 -0.55 8.53 7.95 1gwpA11 ASN 53 HA 0.08 0.02 0.36 -0.75 4.76 4.48 1gwpA11 ASN 53 HB2 0.09 0.07 0.13 -0.04 2.88 3.14 1gwpA11 ASN 53 HB3 0.03 -0.05 0.21 -0.04 2.79 2.94 1gwpA11 ASN 53 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1gwpA11 ASN 53 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 1gwpA11 THR 54 H -0.00 0.42 -0.29 -0.55 8.28 7.86 1gwpA11 THR 54 HA 0.03 0.04 0.44 -0.75 4.39 4.15 1gwpA11 THR 54 HB -0.02 0.14 0.30 -0.04 4.32 4.70 1gwpA11 THR 54 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 1gwpA11 MET 55 H -0.03 0.44 -0.25 -0.55 8.47 8.07 1gwpA11 MET 55 HA 0.03 0.04 0.46 -0.75 4.52 4.29 1gwpA11 MET 55 HB2 -0.24 0.02 0.07 -0.04 2.15 1.96 1gwpA11 MET 55 HB3 -0.17 0.08 0.05 -0.04 2.03 1.94 1gwpA11 MET 55 HG2 -0.89 -0.02 -0.05 -0.04 2.63 1.63 1gwpA11 MET 55 HG3 -0.43 -0.02 0.04 -0.04 2.56 2.11 1gwpA11 MET 55 HE3 -2.09 0.00 -0.03 -0.04 2.10 -0.06 1gwpA11 LEU 56 H 0.08 0.61 -0.11 -0.55 8.37 8.40 1gwpA11 LEU 56 HA 0.16 -0.02 0.45 -0.75 4.35 4.19 1gwpA11 LEU 56 HB2 0.07 0.11 0.17 -0.04 1.64 1.95 1gwpA11 LEU 56 HB3 0.07 -0.05 0.01 -0.04 1.64 1.62 1gwpA11 LEU 56 HG 0.10 0.23 0.04 -0.04 1.64 1.96 1gwpA11 LEU 56 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1gwpA11 LEU 56 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.86 1gwpA11 ASN 57 H 0.08 0.58 -0.10 -0.55 8.53 8.55 1gwpA11 ASN 57 HA 0.07 0.00 0.34 -0.75 4.76 4.41 1gwpA11 ASN 57 HB2 0.06 0.14 0.15 -0.04 2.88 3.19 1gwpA11 ASN 57 HB3 0.06 0.02 -0.08 -0.04 2.79 2.75 1gwpA11 ASN 57 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.97 1gwpA11 ASN 57 HD22 0.03 -0.04 -0.02 -0.04 7.74 7.67 1gwpA11 THR 58 H 0.14 0.25 -0.47 -0.55 8.28 7.65 1gwpA11 THR 58 HA 0.11 -0.02 0.39 -0.75 4.39 4.11 1gwpA11 THR 58 HB 0.25 0.04 0.27 -0.04 4.32 4.84 1gwpA11 THR 58 HG23 0.38 -0.05 -0.09 -0.04 1.22 1.42 1gwpA11 VAL 59 H 0.30 0.26 -0.35 -0.55 8.24 7.91 1gwpA11 VAL 59 HA 0.11 -0.07 0.28 -0.75 4.13 3.70 1gwpA11 VAL 59 HB 0.27 0.24 0.17 -0.04 2.12 2.76 1gwpA11 VAL 59 HG13 0.08 -0.05 -0.12 -0.04 0.97 0.84 1gwpA11 VAL 59 HG23 0.26 -0.05 0.09 -0.04 0.95 1.21 1gwpA11 GLY 60 H -0.07 0.00 0.13 -0.55 8.43 7.94 1gwpA11 GLY 60 HA2 -0.14 -0.06 0.31 -0.51 4.01 3.61 1gwpA11 GLY 60 HA3 -0.04 0.10 0.38 -0.51 4.01 3.95 1gwpA11 GLY 61 H -0.32 -0.17 -0.19 -0.55 8.43 7.20 1gwpA11 GLY 61 HA2 0.00 0.27 0.87 -0.51 4.01 4.64 1gwpA11 GLY 61 HA3 -0.02 0.07 0.15 -0.51 4.01 3.70 1gwpA11 HIS 62 H -0.27 0.05 0.08 -0.55 8.41 7.73 1gwpA11 HIS 62 HA -0.08 0.20 0.69 -0.75 4.63 4.69 1gwpA11 HIS 62 HB2 -0.34 -0.07 0.15 -0.04 3.26 2.96 1gwpA11 HIS 62 HB3 -0.19 -0.05 0.08 -0.04 3.20 3.00 1gwpA11 HIS 62 HD2 -0.10 0.11 -0.32 -0.04 6.97 6.62 1gwpA11 HIS 62 HE1 -0.36 0.12 -0.05 -0.04 7.75 7.42 1gwpA11 GLN 63 H 0.04 0.25 0.20 -0.55 8.47 8.42 1gwpA11 GLN 63 HA 0.03 0.16 0.41 -0.75 4.36 4.20 1gwpA11 GLN 63 HB2 0.02 0.07 0.17 -0.04 2.15 2.37 1gwpA11 GLN 63 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1gwpA11 GLN 63 HG2 0.02 -0.02 0.02 -0.04 2.40 2.38 1gwpA11 GLN 63 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 1gwpA11 GLN 63 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1gwpA11 GLN 63 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 1gwpA11 ALA 64 H 0.01 0.12 0.01 -0.55 8.40 7.99 1gwpA11 ALA 64 HA 0.01 0.13 0.41 -0.75 4.34 4.13 1gwpA11 ALA 64 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1gwpA11 ALA 65 H -0.00 0.03 -0.26 -0.55 8.40 7.62 1gwpA11 ALA 65 HA 0.04 0.11 0.36 -0.75 4.34 4.09 1gwpA11 ALA 65 HB3 -0.15 0.03 0.05 -0.04 1.41 1.30 1gwpA11 MET 66 H 0.04 0.63 -0.20 -0.55 8.47 8.38 1gwpA11 MET 66 HA 0.07 -0.01 0.33 -0.75 4.52 4.15 1gwpA11 MET 66 HB2 0.04 0.15 0.19 -0.04 2.15 2.48 1gwpA11 MET 66 HB3 0.04 -0.03 -0.06 -0.04 2.03 1.94 1gwpA11 MET 66 HG2 0.06 -0.06 0.02 -0.04 2.63 2.61 1gwpA11 MET 66 HG3 0.04 0.02 -0.09 -0.04 2.56 2.49 1gwpA11 MET 66 HE3 0.10 0.03 -0.05 -0.04 2.10 2.14 1gwpA11 GLN 67 H 0.03 0.45 -0.47 -0.55 8.47 7.93 1gwpA11 GLN 67 HA 0.02 0.01 0.42 -0.75 4.36 4.06 1gwpA11 GLN 67 HB2 0.02 0.19 0.24 -0.04 2.15 2.56 1gwpA11 GLN 67 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 1gwpA11 GLN 67 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1gwpA11 GLN 67 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.35 1gwpA11 GLN 67 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1gwpA11 GLN 67 HE22 0.01 0.00 -0.02 -0.04 7.69 7.63 1gwpA11 MET 68 H 0.03 0.60 0.00 -0.55 8.47 8.55 1gwpA11 MET 68 HA 0.01 0.01 0.41 -0.75 4.52 4.20 1gwpA11 MET 68 HB2 0.05 0.13 0.16 -0.04 2.15 2.44 1gwpA11 MET 68 HB3 0.03 -0.02 -0.04 -0.04 2.03 1.96 1gwpA11 MET 68 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 1gwpA11 MET 68 HG3 0.03 0.10 0.07 -0.04 2.56 2.72 1gwpA11 MET 68 HE3 0.08 0.01 -0.07 -0.04 2.10 2.07 1gwpA11 LEU 69 H 0.04 0.56 -0.24 -0.55 8.37 8.18 1gwpA11 LEU 69 HA 0.00 -0.06 0.44 -0.75 4.35 3.98 1gwpA11 LEU 69 HB2 0.04 0.04 -0.00 -0.04 1.64 1.68 1gwpA11 LEU 69 HB3 0.03 0.15 0.09 -0.04 1.64 1.87 1gwpA11 LEU 69 HG -0.02 -0.10 0.07 -0.04 1.64 1.55 1gwpA11 LEU 69 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.85 1gwpA11 LEU 69 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 1gwpA11 LYS 70 H 0.02 0.53 -0.28 -0.55 8.42 8.13 1gwpA11 LYS 70 HA 0.01 -0.02 0.43 -0.75 4.32 3.99 1gwpA11 LYS 70 HB2 0.02 0.23 0.21 -0.04 1.87 2.28 1gwpA11 LYS 70 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1gwpA11 LYS 70 HG2 0.03 -0.07 0.04 -0.04 1.46 1.41 1gwpA11 LYS 70 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1gwpA11 LYS 70 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1gwpA11 LYS 70 HD3 0.02 0.00 -0.03 -0.04 1.68 1.64 1gwpA11 LYS 70 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1gwpA11 LYS 70 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1gwpA11 GLU 71 H -0.00 0.55 -0.09 -0.55 8.60 8.52 1gwpA11 GLU 71 HA -0.02 0.01 0.37 -0.75 4.29 3.89 1gwpA11 GLU 71 HB2 -0.01 0.10 0.17 -0.04 2.09 2.31 1gwpA11 GLU 71 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1gwpA11 GLU 71 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.30 1gwpA11 GLU 71 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 1gwpA11 THR 72 H -0.03 0.61 -0.14 -0.55 8.28 8.17 1gwpA11 THR 72 HA -0.08 0.03 0.42 -0.75 4.39 4.01 1gwpA11 THR 72 HB -0.03 0.11 0.22 -0.04 4.32 4.57 1gwpA11 THR 72 HG23 -0.07 -0.03 -0.31 -0.04 1.22 0.76 1gwpA11 ILE 73 H -0.07 0.72 0.02 -0.55 8.25 8.38 1gwpA11 ILE 73 HA -0.29 -0.06 0.34 -0.75 4.18 3.42 1gwpA11 ILE 73 HB -0.00 0.19 0.18 -0.04 1.89 2.21 1gwpA11 ILE 73 HG12 0.05 -0.11 -0.16 -0.04 1.49 1.23 1gwpA11 ILE 73 HG13 -0.01 0.11 -0.02 -0.04 1.21 1.25 1gwpA11 ILE 73 HG23 0.22 -0.01 -0.16 -0.04 0.93 0.93 1gwpA11 ILE 73 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1gwpA11 ASN 74 H -0.09 0.75 -0.29 -0.55 8.53 8.36 1gwpA11 ASN 74 HA -0.10 -0.08 0.34 -0.75 4.76 4.17 1gwpA11 ASN 74 HB2 -0.03 0.14 0.12 -0.04 2.88 3.07 1gwpA11 ASN 74 HB3 -0.06 0.16 0.09 -0.04 2.79 2.94 1gwpA11 ASN 74 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1gwpA11 ASN 74 HD22 0.00 -0.04 -0.00 -0.04 7.74 7.66 1gwpA11 GLU 75 H -0.17 0.48 -0.34 -0.55 8.60 8.02 1gwpA11 GLU 75 HA -0.11 -0.01 0.48 -0.75 4.29 3.89 1gwpA11 GLU 75 HB2 -0.12 0.16 0.34 -0.04 2.09 2.43 1gwpA11 GLU 75 HB3 -0.14 -0.07 0.08 -0.04 1.99 1.82 1gwpA11 GLU 75 HG2 -0.06 -0.06 0.02 -0.04 2.34 2.20 1gwpA11 GLU 75 HG3 -0.06 -0.01 0.04 -0.04 2.34 2.27 1gwpA11 GLU 76 H -0.45 0.55 0.08 -0.55 8.60 8.24 1gwpA11 GLU 76 HA -0.27 0.01 0.33 -0.75 4.29 3.60 1gwpA11 GLU 76 HB2 -1.07 0.07 0.12 -0.04 2.09 1.16 1gwpA11 GLU 76 HB3 -2.80 -0.02 -0.06 -0.04 1.99 -0.92 1gwpA11 GLU 76 HG2 -0.22 0.01 0.02 -0.04 2.34 2.10 1gwpA11 GLU 76 HG3 -0.37 0.00 -0.04 -0.04 2.34 1.89 1gwpA11 ALA 77 H -0.90 0.58 -0.35 -0.55 8.40 7.20 1gwpA11 ALA 77 HA -0.08 -0.08 0.41 -0.75 4.34 3.83 1gwpA11 ALA 77 HB3 -0.09 0.03 0.00 -0.04 1.41 1.31 1gwpA11 ALA 78 H -0.13 0.60 -0.05 -0.55 8.40 8.28 1gwpA11 ALA 78 HA 0.04 -0.04 0.45 -0.75 4.34 4.03 1gwpA11 ALA 78 HB3 -0.03 0.04 0.19 -0.04 1.41 1.57 1gwpA11 GLU 79 H -0.00 0.58 -0.14 -0.55 8.60 8.49 1gwpA11 GLU 79 HA 0.04 -0.00 0.37 -0.75 4.29 3.95 1gwpA11 GLU 79 HB2 0.04 0.07 0.11 -0.04 2.09 2.27 1gwpA11 GLU 79 HB3 0.16 -0.01 -0.06 -0.04 1.99 2.04 1gwpA11 GLU 79 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 1gwpA11 GLU 79 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 1gwpA11 TRP 80 H 0.37 0.48 -0.25 -0.55 7.97 8.02 1gwpA11 TRP 80 HA 0.22 -0.02 0.36 -0.75 4.62 4.42 1gwpA11 TRP 80 HB2 0.27 0.07 0.17 -0.04 3.23 3.70 1gwpA11 TRP 80 HB3 0.18 0.18 -0.35 -0.04 3.23 3.20 1gwpA11 TRP 80 HD1 -0.04 -0.16 -0.30 -0.04 7.22 6.68 1gwpA11 TRP 80 HE1 -0.28 -0.00 -0.08 -0.04 10.20 9.80 1gwpA11 TRP 80 HE3 0.28 0.10 -0.06 -0.04 7.59 7.86 1gwpA11 TRP 80 HZ2 -0.05 -0.01 -0.07 -0.04 7.44 7.28 1gwpA11 TRP 80 HZ3 0.25 0.01 -0.06 -0.04 7.13 7.28 1gwpA11 TRP 80 HH2 0.11 0.00 -0.05 -0.04 7.19 7.21 1gwpA11 ASP 81 H 0.24 0.55 -0.04 -0.55 8.40 8.61 1gwpA11 ASP 81 HA 0.15 0.08 0.42 -0.75 4.63 4.53 1gwpA11 ASP 81 HB2 0.13 -0.01 0.23 -0.04 2.71 3.02 1gwpA11 ASP 81 HB3 0.08 0.13 0.18 -0.04 2.70 3.05 1gwpA11 ARG 82 H 0.06 0.49 -0.12 -0.55 8.46 8.34 1gwpA11 ARG 82 HA -0.00 -0.03 0.30 -0.75 4.34 3.85 1gwpA11 ARG 82 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 1gwpA11 ARG 82 HB3 -0.03 -0.01 -0.06 -0.04 1.80 1.66 1gwpA11 ARG 82 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1gwpA11 ARG 82 HG3 0.00 -0.03 0.02 -0.04 1.67 1.63 1gwpA11 ARG 82 HD2 0.01 0.04 -0.08 -0.04 3.22 3.14 1gwpA11 ARG 82 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1gwpA11 LEU 83 H -0.06 0.45 -0.39 -0.55 8.37 7.82 1gwpA11 LEU 83 HA -0.25 -0.01 0.56 -0.75 4.35 3.90 1gwpA11 LEU 83 HB2 -0.49 0.05 0.18 -0.04 1.64 1.34 1gwpA11 LEU 83 HB3 -0.74 -0.10 0.03 -0.04 1.64 0.78 1gwpA11 LEU 83 HG -0.12 0.06 -0.01 -0.04 1.64 1.53 1gwpA11 LEU 83 HD13 -0.13 -0.07 -0.24 -0.04 0.93 0.45 1gwpA11 LEU 83 HD23 -0.18 -0.03 -0.02 -0.04 0.89 0.62 1gwpA11 HIS 84 H -0.08 1.03 0.11 -0.55 8.41 8.93 1gwpA11 HIS 84 HA -0.09 0.18 0.95 -0.75 4.63 4.92 1gwpA11 HIS 84 HB2 -0.09 -0.01 0.18 -0.04 3.26 3.29 1gwpA11 HIS 84 HB3 -0.09 -0.05 0.02 -0.04 3.20 3.04 1gwpA11 HIS 84 HD2 -0.16 0.00 -0.05 -0.04 6.97 6.72 1gwpA11 HIS 84 HE1 -1.42 -0.06 -0.04 -0.04 7.75 6.19 1gwpA11 PRO 85 HA 0.06 0.07 0.58 -0.51 4.44 4.64 1gwpA11 PRO 85 HB2 0.02 -0.10 0.05 -0.04 2.28 2.20 1gwpA11 PRO 85 HB3 0.01 0.03 0.04 -0.04 2.02 2.07 1gwpA11 PRO 85 HG2 -0.01 -0.08 0.12 -0.04 2.03 2.02 1gwpA11 PRO 85 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 1gwpA11 PRO 85 HD2 -0.02 -0.01 0.18 -0.04 3.68 3.79 1gwpA11 PRO 85 HD3 -0.08 0.43 -0.33 -0.04 3.65 3.64 1gwpA11 VAL 86 H 0.10 0.23 0.19 -0.55 8.24 8.21 1gwpA11 VAL 86 HA 0.09 0.14 0.91 -0.75 4.13 4.52 1gwpA11 VAL 86 HB 0.09 -0.08 -0.01 -0.04 2.12 2.08 1gwpA11 VAL 86 HG13 0.08 0.01 -0.34 -0.04 0.97 0.68 1gwpA11 VAL 86 HG23 0.08 0.03 0.02 -0.04 0.95 1.04 1gwpA11 HIS 87 H 0.17 0.22 0.00 -0.55 8.41 8.25 1gwpA11 HIS 87 HA 0.04 0.15 0.77 -0.75 4.63 4.84 1gwpA11 HIS 87 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 1gwpA11 HIS 87 HB3 0.03 -0.01 0.19 -0.04 3.20 3.36 1gwpA11 HIS 87 HD2 0.03 0.02 -0.07 -0.04 6.97 6.91 1gwpA11 HIS 87 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 1gwpA11 ALA 88 H -0.01 0.44 0.15 -0.55 8.40 8.43 1gwpA11 ALA 88 HA 0.01 0.12 0.63 -0.75 4.34 4.34 1gwpA11 ALA 88 HB3 0.06 0.00 -0.17 -0.04 1.41 1.26 1gwpA11 GLY 89 H 0.01 0.09 -0.03 -0.55 8.43 7.95 1gwpA11 GLY 89 HA2 0.00 0.06 0.33 -0.51 4.01 3.89 1gwpA11 GLY 89 HA3 -0.00 0.20 0.77 -0.51 4.01 4.46 1gwpA11 PRO 90 HA 0.04 0.06 0.53 -0.51 4.44 4.56 1gwpA11 PRO 90 HB2 0.01 0.08 0.13 -0.04 2.28 2.46 1gwpA11 PRO 90 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1gwpA11 PRO 90 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1gwpA11 PRO 90 HG3 0.01 0.04 0.08 -0.04 2.03 2.13 1gwpA11 PRO 90 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 1gwpA11 PRO 90 HD3 0.01 0.12 0.16 -0.04 3.65 3.90 1gwpA11 ILE 91 H 0.07 0.23 0.17 -0.55 8.25 8.16 1gwpA11 ILE 91 HA 0.03 -0.01 0.22 -0.75 4.18 3.67 1gwpA11 ILE 91 HB 0.04 -0.04 0.03 -0.04 1.89 1.87 1gwpA11 ILE 91 HG12 0.10 0.03 -0.12 -0.04 1.49 1.46 1gwpA11 ILE 91 HG13 0.12 0.16 0.00 -0.04 1.21 1.46 1gwpA11 ILE 91 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 1gwpA11 ILE 91 HD13 0.28 -0.02 -0.15 -0.04 0.88 0.95 1gwpA11 ALA 92 H 0.00 0.05 0.14 -0.55 8.40 8.05 1gwpA11 ALA 92 HA -0.01 0.25 0.56 -0.75 4.34 4.38 1gwpA11 ALA 92 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1gwpA11 PRO 93 HA -0.08 0.04 0.54 -0.51 4.44 4.43 1gwpA11 PRO 93 HB2 -0.04 0.04 0.17 -0.04 2.28 2.41 1gwpA11 PRO 93 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1gwpA11 PRO 93 HG2 -0.02 0.04 0.14 -0.04 2.03 2.14 1gwpA11 PRO 93 HG3 -0.03 0.05 0.11 -0.04 2.03 2.13 1gwpA11 PRO 93 HD2 -0.02 0.10 0.15 -0.04 3.68 3.86 1gwpA11 PRO 93 HD3 -0.02 0.21 0.23 -0.04 3.65 4.03 1gwpA11 GLY 94 H -0.09 0.20 0.26 -0.55 8.43 8.26 1gwpA11 GLY 94 HA2 -0.04 0.21 0.79 -0.51 4.01 4.47 1gwpA11 GLY 94 HA3 -0.06 0.02 0.26 -0.51 4.01 3.71 1gwpA11 GLN 95 H -0.05 0.24 -0.04 -0.55 8.47 8.08 1gwpA11 GLN 95 HA -0.00 0.20 0.75 -0.75 4.36 4.56 1gwpA11 GLN 95 HB2 -0.01 -0.12 0.17 -0.04 2.15 2.15 1gwpA11 GLN 95 HB3 0.01 0.11 0.00 -0.04 2.02 2.10 1gwpA11 GLN 95 HG2 -0.01 -0.00 -0.22 -0.04 2.40 2.13 1gwpA11 GLN 95 HG3 -0.00 -0.07 -0.02 -0.04 2.39 2.26 1gwpA11 GLN 95 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1gwpA11 GLN 95 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1gwpA11 MET 96 H -0.07 0.05 0.10 -0.55 8.47 7.99 1gwpA11 MET 96 HA -0.17 -0.07 0.37 -0.75 4.52 3.90 1gwpA11 MET 96 HB2 -0.15 -0.09 -0.33 -0.04 2.15 1.54 1gwpA11 MET 96 HB3 0.05 0.29 0.08 -0.04 2.03 2.41 1gwpA11 MET 96 HG2 0.07 0.07 -0.09 -0.04 2.63 2.64 1gwpA11 MET 96 HG3 -0.17 -0.08 0.10 -0.04 2.56 2.37 1gwpA11 MET 96 HE3 -0.98 0.02 -0.25 -0.04 2.10 0.84 1gwpA11 ARG 97 H 0.24 0.22 0.16 -0.55 8.46 8.53 1gwpA11 ARG 97 HA 0.17 0.21 0.49 -0.75 4.34 4.46 1gwpA11 ARG 97 HB2 0.13 -0.09 -0.40 -0.04 1.90 1.50 1gwpA11 ARG 97 HB3 0.20 0.04 -0.17 -0.04 1.80 1.83 1gwpA11 ARG 97 HG2 0.11 0.02 0.00 -0.04 1.67 1.76 1gwpA11 ARG 97 HG3 0.11 0.01 0.15 -0.04 1.67 1.90 1gwpA11 ARG 97 HD2 0.07 0.03 0.02 -0.04 3.22 3.30 1gwpA11 ARG 97 HD3 0.07 0.09 -0.09 -0.04 3.22 3.26 1gwpA11 GLU 98 H 0.15 0.16 0.09 -0.55 8.60 8.45 1gwpA11 GLU 98 HA 0.13 0.16 0.66 -0.75 4.29 4.48 1gwpA11 GLU 98 HB2 0.09 -0.05 0.14 -0.04 2.09 2.23 1gwpA11 GLU 98 HB3 0.04 0.12 -0.03 -0.04 1.99 2.09 1gwpA11 GLU 98 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 1gwpA11 GLU 98 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.35 1gwpA11 PRO 99 HA -0.09 0.12 0.48 -0.51 4.44 4.44 1gwpA11 PRO 99 HB2 -0.57 -0.29 0.03 -0.04 2.28 1.41 1gwpA11 PRO 99 HB3 -1.16 0.01 0.07 -0.04 2.02 0.89 1gwpA11 PRO 99 HG2 -0.85 0.00 0.04 -0.04 2.03 1.19 1gwpA11 PRO 99 HG3 -3.13 0.06 0.07 -0.04 2.03 -1.01 1gwpA11 PRO 99 HD2 -0.29 0.12 0.23 -0.04 3.68 3.70 1gwpA11 PRO 99 HD3 -0.22 0.43 0.42 -0.04 3.65 4.24 1gwpA11 ARG 100 H -0.00 -0.02 0.10 -0.55 8.46 7.99 1gwpA11 ARG 100 HA 0.23 0.48 0.90 -0.75 4.34 5.20 1gwpA11 ARG 100 HB2 0.16 0.04 0.26 -0.04 1.90 2.32 1gwpA11 ARG 100 HB3 0.11 0.17 0.12 -0.04 1.80 2.17 1gwpA11 ARG 100 HG2 0.08 -0.29 0.03 -0.04 1.67 1.46 1gwpA11 ARG 100 HG3 0.11 -0.00 0.10 -0.04 1.67 1.83 1gwpA11 ARG 100 HD2 0.06 0.02 0.07 -0.04 3.22 3.33 1gwpA11 ARG 100 HD3 0.08 0.20 0.13 -0.04 3.22 3.59 1gwpA11 GLY 101 H 0.11 0.14 -0.29 -0.55 8.43 7.85 1gwpA11 GLY 101 HA2 0.38 0.31 0.62 -0.51 4.01 4.81 1gwpA11 GLY 101 HA3 -0.33 0.06 0.35 -0.51 4.01 3.58 1gwpA11 SER 102 H 0.17 0.59 -0.47 -0.55 8.46 8.20 1gwpA11 SER 102 HA 0.18 0.13 0.31 -0.75 4.49 4.36 1gwpA11 SER 102 HB2 0.09 0.17 0.08 -0.04 3.95 4.24 1gwpA11 SER 102 HB3 0.07 -0.03 -0.02 -0.04 3.93 3.90 1gwpA11 ASP 103 H -0.07 -0.01 -0.60 -0.55 8.40 7.18 1gwpA11 ASP 103 HA 0.02 -0.04 0.46 -0.75 4.63 4.32 1gwpA11 ASP 103 HB2 -0.66 -0.01 0.01 -0.04 2.71 2.01 1gwpA11 ASP 103 HB3 -0.32 0.07 -0.03 -0.04 2.70 2.38 1gwpA11 ILE 104 H -0.30 0.21 -0.12 -0.55 8.25 7.49 1gwpA11 ILE 104 HA -0.35 0.02 0.36 -0.75 4.18 3.45 1gwpA11 ILE 104 HB -0.85 0.17 0.11 -0.04 1.89 1.28 1gwpA11 ILE 104 HG12 -0.50 -0.01 0.03 -0.04 1.49 0.97 1gwpA11 ILE 104 HG13 -0.53 -0.20 0.07 -0.04 1.21 0.52 1gwpA11 ILE 104 HG23 -0.79 -0.04 0.10 -0.04 0.93 0.16 1gwpA11 ILE 104 HD13 -0.93 0.02 -0.01 -0.04 0.88 -0.08 1gwpA11 ALA 105 H -0.06 0.20 -0.66 -0.55 8.40 7.34 1gwpA11 ALA 105 HA -0.18 0.08 0.50 -0.75 4.34 3.98 1gwpA11 ALA 105 HB3 0.25 0.01 0.01 -0.04 1.41 1.64 1gwpA11 GLY 106 H -0.06 0.24 -0.28 -0.55 8.43 7.79 1gwpA11 GLY 106 HA2 -0.05 0.02 0.55 -0.51 4.01 4.02 1gwpA11 GLY 106 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1gwpA11 THR 107 H 0.04 0.23 0.06 -0.55 8.28 8.06 1gwpA11 THR 107 HA 0.04 0.13 0.42 -0.75 4.39 4.23 1gwpA11 THR 107 HB 0.06 -0.02 0.08 -0.04 4.32 4.40 1gwpA11 THR 107 HG23 0.04 0.00 -0.05 -0.04 1.22 1.18 1gwpA11 THR 108 H 0.06 -0.11 -0.05 -0.55 8.28 7.64 1gwpA11 THR 108 HA 0.04 0.27 0.85 -0.75 4.39 4.80 1gwpA11 THR 108 HB 0.09 -0.10 -0.04 -0.04 4.32 4.23 1gwpA11 THR 108 HG23 0.07 0.01 -0.04 -0.04 1.22 1.21 1gwpA11 SER 109 H 0.09 -0.11 -0.06 -0.55 8.46 7.84 1gwpA11 SER 109 HA 0.06 0.25 0.95 -0.75 4.49 5.00 1gwpA11 SER 109 HB2 0.12 -0.03 0.08 -0.04 3.95 4.08 1gwpA11 SER 109 HB3 0.40 -0.07 -0.02 -0.04 3.93 4.20 1gwpA11 THR 110 H -0.01 0.04 0.13 -0.55 8.28 7.90 1gwpA11 THR 110 HA -0.01 0.38 0.87 -0.75 4.39 4.88 1gwpA11 THR 110 HB -0.01 -0.07 0.18 -0.04 4.32 4.38 1gwpA11 THR 110 HG23 -0.01 0.08 -0.10 -0.04 1.22 1.15 1gwpA11 LEU 111 H -0.02 0.23 0.17 -0.55 8.37 8.21 1gwpA11 LEU 111 HA -0.04 0.11 0.44 -0.75 4.35 4.11 1gwpA11 LEU 111 HB2 -0.05 0.01 0.17 -0.04 1.64 1.72 1gwpA11 LEU 111 HB3 -0.01 0.03 0.22 -0.04 1.64 1.84 1gwpA11 LEU 111 HG 0.11 0.04 -0.29 -0.04 1.64 1.46 1gwpA11 LEU 111 HD13 -0.12 -0.03 0.05 -0.04 0.93 0.79 1gwpA11 LEU 111 HD23 0.07 0.03 0.03 -0.04 0.89 0.98 1gwpA11 GLN 112 H -0.01 0.15 -0.02 -0.55 8.47 8.04 1gwpA11 GLN 112 HA -0.02 0.09 0.35 -0.75 4.36 4.02 1gwpA11 GLN 112 HB2 -0.04 -0.05 0.09 -0.04 2.15 2.10 1gwpA11 GLN 112 HB3 -0.08 0.10 -0.06 -0.04 2.02 1.93 1gwpA11 GLN 112 HG2 -0.04 0.06 0.06 -0.04 2.40 2.44 1gwpA11 GLN 112 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.37 1gwpA11 GLN 112 HE21 -0.03 0.01 0.03 -0.04 6.97 6.93 1gwpA11 GLN 112 HE22 -0.03 0.04 0.02 -0.04 7.69 7.68 1gwpA11 GLU 113 H -0.07 0.01 -0.48 -0.55 8.60 7.50 1gwpA11 GLU 113 HA -0.34 0.08 0.39 -0.75 4.29 3.67 1gwpA11 GLU 113 HB2 -0.09 -0.26 0.15 -0.04 2.09 1.85 1gwpA11 GLU 113 HB3 -0.03 0.09 -0.02 -0.04 1.99 2.00 1gwpA11 GLU 113 HG2 -0.60 0.02 0.01 -0.04 2.34 1.73 1gwpA11 GLU 113 HG3 -0.64 0.02 0.07 -0.04 2.34 1.75 1gwpA11 GLN 114 H 0.02 0.47 -0.06 -0.55 8.47 8.35 1gwpA11 GLN 114 HA 0.36 0.01 0.41 -0.75 4.36 4.38 1gwpA11 GLN 114 HB2 -0.01 0.04 0.24 -0.04 2.15 2.39 1gwpA11 GLN 114 HB3 -0.02 -0.07 -0.02 -0.04 2.02 1.87 1gwpA11 GLN 114 HG2 -0.16 0.04 0.01 -0.04 2.40 2.25 1gwpA11 GLN 114 HG3 0.11 -0.06 -0.04 -0.04 2.39 2.36 1gwpA11 GLN 114 HE21 -0.25 0.13 -0.30 -0.04 6.97 6.51 1gwpA11 GLN 114 HE22 -0.15 -0.00 -0.44 -0.04 7.69 7.05 1gwpA11 ILE 115 H 0.00 0.63 -0.04 -0.55 8.25 8.29 1gwpA11 ILE 115 HA 0.03 0.00 0.35 -0.75 4.18 3.81 1gwpA11 ILE 115 HB -0.03 0.13 0.11 -0.04 1.89 2.06 1gwpA11 ILE 115 HG12 0.06 0.07 -0.24 -0.04 1.49 1.34 1gwpA11 ILE 115 HG13 0.15 -0.05 -0.02 -0.04 1.21 1.24 1gwpA11 ILE 115 HG23 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1gwpA11 ILE 115 HD13 0.11 -0.04 -0.05 -0.04 0.88 0.86 1gwpA11 GLY 116 H -0.12 0.43 -0.32 -0.55 8.43 7.86 1gwpA11 GLY 116 HA2 -0.35 0.05 0.29 -0.51 4.01 3.49 1gwpA11 GLY 116 HA3 -0.16 0.07 0.37 -0.51 4.01 3.78 1gwpA11 TRP 117 H -0.05 0.53 0.04 -0.55 7.97 7.94 1gwpA11 TRP 117 HA -0.04 0.07 0.40 -0.75 4.62 4.29 1gwpA11 TRP 117 HB2 -0.08 0.05 0.22 -0.04 3.23 3.38 1gwpA11 TRP 117 HB3 -0.04 -0.07 0.06 -0.04 3.23 3.14 1gwpA11 TRP 117 HD1 0.01 0.06 0.07 -0.04 7.22 7.32 1gwpA11 TRP 117 HE1 0.01 0.91 0.29 -0.04 10.20 11.37 1gwpA11 TRP 117 HE3 -0.09 0.02 -0.22 -0.04 7.59 7.25 1gwpA11 TRP 117 HZ2 -0.00 0.01 -0.08 -0.04 7.44 7.33 1gwpA11 TRP 117 HZ3 -0.06 -0.04 -0.15 -0.04 7.13 6.84 1gwpA11 TRP 117 HH2 -0.02 -0.04 -0.06 -0.04 7.19 7.03 1gwpA11 MET 118 H 0.11 0.38 -0.46 -0.55 8.47 7.96 1gwpA11 MET 118 HA 0.09 0.14 0.75 -0.75 4.52 4.75 1gwpA11 MET 118 HB2 0.04 -0.09 0.13 -0.04 2.15 2.20 1gwpA11 MET 118 HB3 0.04 0.06 0.08 -0.04 2.03 2.16 1gwpA11 MET 118 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.53 1gwpA11 MET 118 HG3 0.03 0.05 0.12 -0.04 2.56 2.72 1gwpA11 MET 118 HE3 -0.02 -0.01 -0.02 -0.04 2.10 2.01 1gwpA11 THR 119 H 0.04 0.23 -0.24 -0.55 8.28 7.77 1gwpA11 THR 119 HA 0.05 0.09 0.81 -0.75 4.39 4.59 1gwpA11 THR 119 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 1gwpA11 THR 119 HG23 0.02 -0.07 0.13 -0.04 1.22 1.27 1gwpA11 HIS 120 H 0.17 0.13 -0.45 -0.55 8.41 7.71 1gwpA11 HIS 120 HA 0.01 0.12 0.89 -0.75 4.63 4.89 1gwpA11 HIS 120 HB2 0.05 0.10 0.01 -0.04 3.26 3.38 1gwpA11 HIS 120 HB3 0.07 0.07 -0.11 -0.04 3.20 3.19 1gwpA11 HIS 120 HD2 -0.00 0.01 -0.08 -0.04 6.97 6.85 1gwpA11 HIS 120 HE1 -0.06 -0.04 -0.03 -0.04 7.75 7.58 1gwpA11 ASN 121 H -0.13 0.15 0.06 -0.55 8.53 8.06 1gwpA11 ASN 121 HA 0.03 0.08 0.78 -0.75 4.76 4.89 1gwpA11 ASN 121 HB2 -0.06 -0.01 0.12 -0.04 2.88 2.88 1gwpA11 ASN 121 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 1gwpA11 ASN 121 HD21 -0.08 -0.01 0.00 -0.04 7.03 6.89 1gwpA11 ASN 121 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.61 1gwpA11 PRO 122 HA 0.03 0.05 0.41 -0.51 4.44 4.42 1gwpA11 PRO 122 HB2 0.05 0.11 -0.05 -0.04 2.28 2.34 1gwpA11 PRO 122 HB3 0.03 -0.02 0.09 -0.04 2.02 2.08 1gwpA11 PRO 122 HG2 0.05 0.02 -0.02 -0.04 2.03 2.04 1gwpA11 PRO 122 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 1gwpA11 PRO 122 HD2 0.07 0.06 0.16 -0.04 3.68 3.93 1gwpA11 PRO 122 HD3 0.04 0.09 0.26 -0.04 3.65 4.00 1gwpA11 PRO 123 HA 0.10 0.28 0.66 -0.51 4.44 4.96 1gwpA11 PRO 123 HB2 0.04 -0.08 0.04 -0.04 2.28 2.24 1gwpA11 PRO 123 HB3 0.05 0.13 0.10 -0.04 2.02 2.25 1gwpA11 PRO 123 HG2 0.03 -0.04 0.12 -0.04 2.03 2.10 1gwpA11 PRO 123 HG3 0.03 0.00 0.08 -0.04 2.03 2.10 1gwpA11 PRO 123 HD2 0.04 0.04 0.19 -0.04 3.68 3.91 1gwpA11 PRO 123 HD3 0.03 0.04 0.22 -0.04 3.65 3.90 1gwpA11 ILE 124 H 0.13 0.82 0.46 -0.55 8.25 9.11 1gwpA11 ILE 124 HA 0.06 0.16 0.61 -0.75 4.18 4.25 1gwpA11 ILE 124 HB 0.16 0.05 0.01 -0.04 1.89 2.07 1gwpA11 ILE 124 HG12 -0.01 -0.08 -0.00 -0.04 1.49 1.36 1gwpA11 ILE 124 HG13 0.08 0.06 -0.15 -0.04 1.21 1.17 1gwpA11 ILE 124 HG23 -0.09 -0.09 -0.16 -0.04 0.93 0.56 1gwpA11 ILE 124 HD13 0.34 0.02 0.08 -0.04 0.88 1.29 1gwpA11 PRO 125 HA -0.02 0.12 0.48 -0.51 4.44 4.51 1gwpA11 PRO 125 HB2 -0.02 -0.13 0.18 -0.04 2.28 2.28 1gwpA11 PRO 125 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1gwpA11 PRO 125 HG2 0.11 -0.00 0.03 -0.04 2.03 2.13 1gwpA11 PRO 125 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 1gwpA11 PRO 125 HD2 0.08 0.06 0.10 -0.04 3.68 3.88 1gwpA11 PRO 125 HD3 0.06 0.42 0.31 -0.04 3.65 4.40 1gwpA11 VAL 126 H -0.05 0.77 -0.52 -0.55 8.24 7.88 1gwpA11 VAL 126 HA -0.34 0.02 0.28 -0.75 4.13 3.34 1gwpA11 VAL 126 HB -0.14 0.00 0.03 -0.04 2.12 1.98 1gwpA11 VAL 126 HG13 0.00 0.05 0.04 -0.04 0.97 1.02 1gwpA11 VAL 126 HG23 -0.23 -0.03 -0.01 -0.04 0.95 0.65 1gwpA11 GLY 127 H -0.09 0.14 -0.35 -0.55 8.43 7.59 1gwpA11 GLY 127 HA2 -0.07 0.13 0.16 -0.51 4.01 3.72 1gwpA11 GLY 127 HA3 -0.10 0.14 0.37 -0.51 4.01 3.90 1gwpA11 GLU 128 H -0.07 0.14 -0.02 -0.55 8.60 8.10 1gwpA11 GLU 128 HA -0.06 0.01 0.27 -0.75 4.29 3.75 1gwpA11 GLU 128 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.13 1gwpA11 GLU 128 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.93 1gwpA11 GLU 128 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 1gwpA11 GLU 128 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.36 1gwpA11 ILE 129 H -0.22 0.62 -0.57 -0.55 8.25 7.53 1gwpA11 ILE 129 HA -0.30 0.04 0.39 -0.75 4.18 3.55 1gwpA11 ILE 129 HB -0.60 0.06 0.06 -0.04 1.89 1.37 1gwpA11 ILE 129 HG12 -0.38 -0.02 -0.06 -0.04 1.49 0.99 1gwpA11 ILE 129 HG13 -0.13 -0.04 -0.05 -0.04 1.21 0.94 1gwpA11 ILE 129 HG23 -1.71 -0.02 -0.15 -0.04 0.93 -1.00 1gwpA11 ILE 129 HD13 -0.10 -0.07 -0.38 -0.04 0.88 0.28 1gwpA11 TYR 130 H -0.38 0.62 0.01 -0.55 8.29 7.99 1gwpA11 TYR 130 HA -0.62 -0.04 0.38 -0.75 4.56 3.53 1gwpA11 TYR 130 HB2 -0.40 0.29 0.25 -0.04 3.06 3.15 1gwpA11 TYR 130 HB3 -0.23 0.06 0.06 -0.04 2.98 2.82 1gwpA11 TYR 130 HD2 -0.25 -0.01 -0.13 -0.04 7.15 6.72 1gwpA11 TYR 130 HE2 0.03 -0.04 0.02 -0.04 6.85 6.82 1gwpA11 LYS 131 H -0.10 0.77 -0.26 -0.55 8.42 8.26 1gwpA11 LYS 131 HA -0.10 -0.04 0.36 -0.75 4.32 3.79 1gwpA11 LYS 131 HB2 -0.08 -0.11 -0.02 -0.04 1.87 1.62 1gwpA11 LYS 131 HB3 -0.07 0.13 0.04 -0.04 1.79 1.85 1gwpA11 LYS 131 HG2 -0.04 0.05 -0.33 -0.04 1.46 1.09 1gwpA11 LYS 131 HG3 -0.09 -0.08 0.04 -0.04 1.46 1.29 1gwpA11 LYS 131 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.60 1gwpA11 LYS 131 HD3 -0.06 -0.04 -0.28 -0.04 1.68 1.26 1gwpA11 LYS 131 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1gwpA11 LYS 131 HE3 -0.03 0.05 -0.05 -0.04 2.99 2.92 1gwpA11 ARG 132 H -0.06 0.60 -0.19 -0.55 8.46 8.26 1gwpA11 ARG 132 HA 0.04 0.01 0.41 -0.75 4.34 4.04 1gwpA11 ARG 132 HB2 0.04 0.17 0.17 -0.04 1.90 2.24 1gwpA11 ARG 132 HB3 0.19 0.04 0.03 -0.04 1.80 2.02 1gwpA11 ARG 132 HG2 0.13 -0.02 -0.03 -0.04 1.67 1.71 1gwpA11 ARG 132 HG3 0.07 -0.05 0.06 -0.04 1.67 1.71 1gwpA11 ARG 132 HD2 0.05 0.01 -0.00 -0.04 3.22 3.23 1gwpA11 ARG 132 HD3 0.10 0.01 -0.02 -0.04 3.22 3.27 1gwpA11 TRP 133 H 0.14 0.52 -0.22 -0.55 7.97 7.86 1gwpA11 TRP 133 HA -0.08 0.03 0.40 -0.75 4.62 4.21 1gwpA11 TRP 133 HB2 -0.20 0.10 0.24 -0.04 3.23 3.33 1gwpA11 TRP 133 HB3 -0.14 -0.07 0.04 -0.04 3.23 3.01 1gwpA11 TRP 133 HD1 -0.12 -0.05 -0.10 -0.04 7.22 6.91 1gwpA11 TRP 133 HE1 -0.44 0.02 -0.10 -0.04 10.20 9.64 1gwpA11 TRP 133 HE3 0.02 -0.01 -0.06 -0.04 7.59 7.50 1gwpA11 TRP 133 HZ2 -0.93 0.05 -0.17 -0.04 7.44 6.35 1gwpA11 TRP 133 HZ3 -0.05 -0.04 -0.19 -0.04 7.13 6.80 1gwpA11 TRP 133 HH2 -0.27 -0.29 -0.15 -0.04 7.19 6.44 1gwpA11 ILE 134 H -0.07 0.79 0.09 -0.55 8.25 8.51 1gwpA11 ILE 134 HA -0.06 -0.02 0.39 -0.75 4.18 3.73 1gwpA11 ILE 134 HB -0.10 0.14 0.15 -0.04 1.89 2.03 1gwpA11 ILE 134 HG12 -0.21 -0.04 0.03 -0.04 1.49 1.23 1gwpA11 ILE 134 HG13 -0.61 0.07 0.07 -0.04 1.21 0.70 1gwpA11 ILE 134 HG23 0.11 -0.03 -0.11 -0.04 0.93 0.86 1gwpA11 ILE 134 HD13 -0.25 -0.00 -0.08 -0.04 0.88 0.51 1gwpA11 ILE 135 H 0.02 0.61 -0.30 -0.55 8.25 8.04 1gwpA11 ILE 135 HA 0.01 -0.07 0.39 -0.75 4.18 3.75 1gwpA11 ILE 135 HB 0.03 0.28 0.20 -0.04 1.89 2.35 1gwpA11 ILE 135 HG12 0.03 -0.04 0.05 -0.04 1.49 1.49 1gwpA11 ILE 135 HG13 0.05 0.04 0.11 -0.04 1.21 1.36 1gwpA11 ILE 135 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 1gwpA11 ILE 135 HD13 0.15 -0.03 -0.11 -0.04 0.88 0.85 1gwpA11 LEU 136 H 0.04 0.45 -0.48 -0.55 8.37 7.83 1gwpA11 LEU 136 HA 0.01 -0.02 0.46 -0.75 4.35 4.06 1gwpA11 LEU 136 HB2 0.05 0.22 0.37 -0.04 1.64 2.23 1gwpA11 LEU 136 HB3 -0.04 -0.11 0.06 -0.04 1.64 1.51 1gwpA11 LEU 136 HG 0.02 -0.03 0.05 -0.04 1.64 1.65 1gwpA11 LEU 136 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 1gwpA11 LEU 136 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.76 1gwpA11 GLY 137 H -0.01 0.50 0.02 -0.55 8.43 8.39 1gwpA11 GLY 137 HA2 -0.02 0.02 0.38 -0.51 4.01 3.89 1gwpA11 GLY 137 HA3 -0.01 0.03 0.44 -0.51 4.01 3.96 1gwpA11 LEU 138 H -0.06 0.77 0.05 -0.55 8.37 8.59 1gwpA11 LEU 138 HA -0.06 -0.01 0.35 -0.75 4.35 3.87 1gwpA11 LEU 138 HB2 -0.13 0.10 0.14 -0.04 1.64 1.72 1gwpA11 LEU 138 HB3 -0.19 -0.05 -0.04 -0.04 1.64 1.32 1gwpA11 LEU 138 HG -0.31 0.04 0.01 -0.04 1.64 1.35 1gwpA11 LEU 138 HD13 -0.99 -0.01 -0.07 -0.04 0.93 -0.18 1gwpA11 LEU 138 HD23 -0.55 -0.02 -0.00 -0.04 0.89 0.28 1gwpA11 ASN 139 H -0.02 0.66 -0.27 -0.55 8.53 8.37 1gwpA11 ASN 139 HA 0.01 -0.04 0.37 -0.75 4.76 4.35 1gwpA11 ASN 139 HB2 0.01 0.23 0.19 -0.04 2.88 3.27 1gwpA11 ASN 139 HB3 0.01 0.11 0.10 -0.04 2.79 2.96 1gwpA11 ASN 139 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 1gwpA11 ASN 139 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1gwpA11 LYS 140 H 0.01 0.53 -0.15 -0.55 8.42 8.25 1gwpA11 LYS 140 HA 0.02 -0.00 0.40 -0.75 4.32 3.99 1gwpA11 LYS 140 HB2 0.00 0.18 0.21 -0.04 1.87 2.21 1gwpA11 LYS 140 HB3 0.02 0.02 0.07 -0.04 1.79 1.85 1gwpA11 LYS 140 HG2 0.00 -0.04 0.01 -0.04 1.46 1.40 1gwpA11 LYS 140 HG3 0.02 -0.04 0.10 -0.04 1.46 1.49 1gwpA11 LYS 140 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 1gwpA11 LYS 140 HD3 0.00 0.05 0.04 -0.04 1.68 1.73 1gwpA11 LYS 140 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1gwpA11 LYS 140 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1gwpA11 ILE 141 H 0.05 0.56 -0.33 -0.55 8.25 7.98 1gwpA11 ILE 141 HA 0.10 -0.01 0.48 -0.75 4.18 4.01 1gwpA11 ILE 141 HB 0.13 0.16 0.18 -0.04 1.89 2.33 1gwpA11 ILE 141 HG12 0.10 -0.07 0.03 -0.04 1.49 1.50 1gwpA11 ILE 141 HG13 0.07 0.17 -0.07 -0.04 1.21 1.33 1gwpA11 ILE 141 HG23 0.22 -0.02 -0.09 -0.04 0.93 1.00 1gwpA11 ILE 141 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 1gwpA11 VAL 142 H 0.07 0.68 0.04 -0.55 8.24 8.48 1gwpA11 VAL 142 HA 0.15 0.10 0.20 -0.75 4.13 3.83 1gwpA11 VAL 142 HB 0.04 0.08 0.16 -0.04 2.12 2.35 1gwpA11 VAL 142 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 1gwpA11 VAL 142 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 1gwpA11 ARG 143 H 0.06 0.40 -0.57 -0.55 8.46 7.81 1gwpA11 ARG 143 HA 0.05 0.02 0.37 -0.75 4.34 4.03 1gwpA11 ARG 143 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 1gwpA11 ARG 143 HB3 0.03 -0.01 -0.00 -0.04 1.80 1.78 1gwpA11 ARG 143 HG2 0.02 -0.06 0.01 -0.04 1.67 1.60 1gwpA11 ARG 143 HG3 0.03 -0.01 0.05 -0.04 1.67 1.69 1gwpA11 ARG 143 HD2 0.03 0.15 -0.03 -0.04 3.22 3.33 1gwpA11 ARG 143 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1gwpA11 MET 144 H 0.08 0.36 -0.06 -0.55 8.47 8.30 1gwpA11 MET 144 HA 0.03 0.07 0.57 -0.75 4.52 4.43 1gwpA11 MET 144 HB2 0.04 -0.01 0.13 -0.04 2.15 2.28 1gwpA11 MET 144 HB3 0.09 0.04 0.09 -0.04 2.03 2.21 1gwpA11 MET 144 HG2 0.00 0.01 0.13 -0.04 2.63 2.73 1gwpA11 MET 144 HG3 0.01 -0.03 0.07 -0.04 2.56 2.56 1gwpA11 MET 144 HE3 0.07 0.00 -0.11 -0.04 2.10 2.02 1gwpA11 TYR 145 H 0.19 0.49 -0.34 -0.55 8.29 8.09 1gwpA11 TYR 145 HA 0.01 0.07 0.77 -0.75 4.56 4.65 1gwpA11 TYR 145 HB2 0.06 0.04 -0.01 -0.04 3.06 3.11 1gwpA11 TYR 145 HB3 0.08 0.01 0.07 -0.04 2.98 3.10 1gwpA11 TYR 145 HD2 0.00 -0.02 0.10 -0.04 7.15 7.20 1gwpA11 TYR 145 HE2 -0.10 -0.04 0.05 -0.04 6.85 6.71 1gwpA11 SER 146 H 0.05 0.20 -0.69 -0.55 8.46 7.46 1gwpA11 SER 146 HA 0.08 0.15 1.04 -0.75 4.49 5.00 1gwpA11 SER 146 HB2 0.07 0.04 0.07 -0.04 3.95 4.09 1gwpA11 SER 146 HB3 0.05 0.13 0.23 -0.04 3.93 4.30 1gwpA11 PRO 147 HA -0.03 0.10 0.48 -0.51 4.44 4.48 1gwpA11 PRO 147 HB2 -0.04 0.04 0.10 -0.04 2.28 2.34 1gwpA11 PRO 147 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.99 1gwpA11 PRO 147 HG2 -0.03 0.01 -0.05 -0.04 2.03 1.92 1gwpA11 PRO 147 HG3 -0.13 0.02 -0.02 -0.04 2.03 1.86 1gwpA11 PRO 147 HD2 0.03 0.10 0.08 -0.04 3.68 3.85 1gwpA11 PRO 147 HD3 -0.04 0.17 -0.63 -0.04 3.65 3.12 1gwpA11 THR 148 H -0.02 0.13 0.15 -0.55 8.28 7.99 1gwpA11 THR 148 HA 0.00 0.19 0.92 -0.75 4.39 4.75 1gwpA11 THR 148 HB -0.01 0.03 -0.02 -0.04 4.32 4.28 1gwpA11 THR 148 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1gwpA11 SER 149 H 0.00 0.09 0.12 -0.55 8.46 8.13 1gwpA11 SER 149 HA 0.00 0.01 0.35 -0.75 4.49 4.10 1gwpA11 SER 149 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 1gwpA11 SER 149 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 1gwpA11 ILE 150 H -0.00 0.10 0.22 -0.55 8.25 8.02 1gwpA11 ILE 150 HA -0.01 0.18 0.91 -0.75 4.18 4.50 1gwpA11 ILE 150 HB -0.01 0.00 0.12 -0.04 1.89 1.96 1gwpA11 ILE 150 HG12 -0.02 0.21 -0.03 -0.04 1.49 1.62 1gwpA11 ILE 150 HG13 -0.02 -0.02 0.03 -0.04 1.21 1.15 1gwpA11 ILE 150 HG23 -0.01 -0.05 0.00 -0.04 0.93 0.83 1gwpA11 ILE 150 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.84 1gwpA11 LEU 151 H -0.01 0.15 0.07 -0.55 8.37 8.04 1gwpA11 LEU 151 HA -0.00 0.19 0.45 -0.75 4.35 4.23 1gwpA11 LEU 151 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 1gwpA11 LEU 151 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1gwpA11 LEU 151 HG -0.01 -0.00 0.07 -0.04 1.64 1.66 1gwpA11 LEU 151 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1gwpA11 LEU 151 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90