============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 27 1.000 11.415 20.054 21.903 -99.200 -91.000 TYR 96 0.840 31.346 15.812 21.887 -99.200 -91.000 PHE 100 1.000 24.196 23.145 27.449 -99.200 -91.000 HIS 135 0.900 12.040 5.667 9.487 -99.200 -91.000 PHE 151 1.000 16.157 4.315 7.823 -99.200 -91.000 PHE 165 1.000 27.405 11.916 0.730 -99.200 -91.000 TRP 175 1.040 26.047 13.313 13.910 -99.200 -91.000 TRP6 175 1.020 26.937 11.901 12.229 -99.200 -91.000 TYR 177 0.840 27.613 19.345 14.998 -99.200 -91.000 HIS 187 0.900 27.321 7.441 16.130 -99.200 -91.000 TYR 213 0.840 33.915 7.131 6.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwrA1 ASP 2 HA -0.02 -0.08 0.19 -0.75 4.63 3.97 2gwrA1 ASP 2 HB2 -0.02 0.00 0.12 -0.04 2.71 2.78 2gwrA1 ASP 2 HB3 -0.01 -0.03 0.07 -0.04 2.70 2.68 2gwrA1 THR 3 H -0.02 0.03 0.04 -0.55 8.28 7.79 2gwrA1 THR 3 HA -0.03 0.34 0.18 -0.75 4.39 4.13 2gwrA1 THR 3 HB -0.02 -0.04 0.00 -0.04 4.32 4.23 2gwrA1 THR 3 HG23 -0.02 0.01 0.06 -0.04 1.22 1.23 2gwrA1 ARG 5 HA -0.07 -0.02 0.24 -0.75 4.34 3.74 2gwrA1 ARG 5 HB2 0.01 -0.13 0.04 -0.04 1.90 1.77 2gwrA1 ARG 5 HB3 -0.03 0.21 0.08 -0.04 1.80 2.02 2gwrA1 ARG 5 HG2 -0.03 0.02 0.40 -0.04 1.67 2.02 2gwrA1 ARG 5 HG3 -0.01 -0.11 0.05 -0.04 1.67 1.56 2gwrA1 ARG 5 HD2 -0.06 0.35 -0.03 -0.04 3.22 3.44 2gwrA1 ARG 5 HD3 -0.03 -0.09 0.03 -0.04 3.22 3.09 2gwrA1 GLN 6 H -0.05 0.12 0.12 -0.55 8.47 8.11 2gwrA1 GLN 6 HA 0.05 0.12 0.78 -0.75 4.36 4.55 2gwrA1 GLN 6 HB2 0.14 0.01 0.08 -0.04 2.15 2.34 2gwrA1 GLN 6 HB3 0.21 -0.03 0.01 -0.04 2.02 2.17 2gwrA1 GLN 6 HG2 0.04 0.01 0.09 -0.04 2.40 2.50 2gwrA1 GLN 6 HG3 0.00 -0.01 0.06 -0.04 2.39 2.39 2gwrA1 GLN 6 HE21 0.03 0.12 0.02 -0.04 6.97 7.11 2gwrA1 GLN 6 HE22 0.01 -0.03 0.02 -0.04 7.69 7.66 2gwrA1 ARG 7 H 0.07 0.13 0.23 -0.55 8.46 8.34 2gwrA1 ARG 7 HA 0.09 0.35 1.01 -0.75 4.34 5.04 2gwrA1 ARG 7 HB2 0.04 0.10 -0.14 -0.04 1.90 1.85 2gwrA1 ARG 7 HB3 0.02 0.04 0.13 -0.04 1.80 1.95 2gwrA1 ARG 7 HG2 0.01 -0.08 -0.33 -0.04 1.67 1.23 2gwrA1 ARG 7 HG3 0.03 0.03 -0.29 -0.04 1.67 1.39 2gwrA1 ARG 7 HD2 0.01 -0.05 -0.18 -0.04 3.22 2.95 2gwrA1 ARG 7 HD3 0.02 -0.07 -0.18 -0.04 3.22 2.94 2gwrA1 ILE 8 H 0.03 0.75 0.34 -0.55 8.25 8.82 2gwrA1 ILE 8 HA -0.05 0.28 0.98 -0.75 4.18 4.64 2gwrA1 ILE 8 HB -0.08 -0.05 0.05 -0.04 1.89 1.77 2gwrA1 ILE 8 HG12 -0.12 0.10 -0.09 -0.04 1.49 1.34 2gwrA1 ILE 8 HG13 -0.50 -0.05 -0.12 -0.04 1.21 0.50 2gwrA1 ILE 8 HG23 -0.13 -0.01 -0.25 -0.04 0.93 0.50 2gwrA1 ILE 8 HD13 -0.33 0.01 -0.29 -0.04 0.88 0.23 2gwrA1 LEU 9 H -0.03 0.62 0.38 -0.55 8.37 8.79 2gwrA1 LEU 9 HA -0.01 0.17 1.00 -0.75 4.35 4.76 2gwrA1 LEU 9 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.55 2gwrA1 LEU 9 HB3 -0.01 0.01 0.11 -0.04 1.64 1.70 2gwrA1 LEU 9 HG -0.00 -0.03 -0.51 -0.04 1.64 1.06 2gwrA1 LEU 9 HD13 0.00 0.02 -0.26 -0.04 0.93 0.64 2gwrA1 LEU 9 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 2gwrA1 VAL 10 H -0.00 0.80 0.42 -0.55 8.24 8.91 2gwrA1 VAL 10 HA -0.00 0.14 0.86 -0.75 4.13 4.37 2gwrA1 VAL 10 HB 0.01 -0.01 0.21 -0.04 2.12 2.28 2gwrA1 VAL 10 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.80 2gwrA1 VAL 10 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2gwrA1 VAL 11 H 0.01 0.75 0.29 -0.55 8.24 8.74 2gwrA1 VAL 11 HA 0.01 0.23 0.96 -0.75 4.13 4.57 2gwrA1 VAL 11 HB 0.01 0.02 0.21 -0.04 2.12 2.32 2gwrA1 VAL 11 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.68 2gwrA1 VAL 11 HG23 0.00 0.02 -0.27 -0.04 0.95 0.66 2gwrA1 ASP 12 H 0.01 0.65 0.20 -0.55 8.40 8.72 2gwrA1 ASP 12 HA 0.02 0.08 0.79 -0.75 4.63 4.77 2gwrA1 ASP 12 HB2 0.04 0.08 -0.37 -0.04 2.71 2.42 2gwrA1 ASP 12 HB3 0.03 0.02 -0.10 -0.04 2.70 2.61 2gwrA1 ASP 13 H 0.01 0.16 0.16 -0.55 8.40 8.19 2gwrA1 ASP 13 HA 0.01 0.19 0.85 -0.75 4.63 4.92 2gwrA1 ASP 13 HB2 0.01 -0.05 0.23 -0.04 2.71 2.86 2gwrA1 ASP 13 HB3 0.01 0.31 0.24 -0.04 2.70 3.21 2gwrA1 ASP 14 H 0.01 0.09 -0.18 -0.55 8.40 7.77 2gwrA1 ASP 14 HA 0.00 0.10 0.72 -0.75 4.63 4.70 2gwrA1 ASP 14 HB2 0.00 0.07 0.10 -0.04 2.71 2.84 2gwrA1 ASP 14 HB3 0.01 0.04 0.15 -0.04 2.70 2.86 2gwrA1 ALA 15 H 0.00 0.24 0.13 -0.55 8.40 8.22 2gwrA1 ALA 15 HA 0.01 0.15 0.07 -0.75 4.34 3.81 2gwrA1 ALA 15 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2gwrA1 SER 16 H -0.00 0.04 -0.14 -0.55 8.46 7.81 2gwrA1 SER 16 HA -0.00 0.12 0.51 -0.75 4.49 4.37 2gwrA1 SER 16 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2gwrA1 SER 16 HB3 -0.01 -0.06 0.08 -0.04 3.93 3.90 2gwrA1 LEU 17 H -0.01 0.00 -0.21 -0.55 8.37 7.61 2gwrA1 LEU 17 HA -0.01 0.08 0.34 -0.75 4.35 4.00 2gwrA1 LEU 17 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.57 2gwrA1 LEU 17 HB3 -0.00 0.00 0.08 -0.04 1.64 1.68 2gwrA1 LEU 17 HG 0.05 0.09 -0.24 -0.04 1.64 1.51 2gwrA1 LEU 17 HD13 -0.08 0.00 0.04 -0.04 0.93 0.85 2gwrA1 LEU 17 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2gwrA1 ALA 18 H 0.01 0.40 -0.30 -0.55 8.40 7.96 2gwrA1 ALA 18 HA 0.03 0.03 0.28 -0.75 4.34 3.92 2gwrA1 ALA 18 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.33 2gwrA1 GLU 19 H 0.01 0.55 -0.19 -0.55 8.60 8.42 2gwrA1 GLU 19 HA 0.01 0.00 0.41 -0.75 4.29 3.97 2gwrA1 GLU 19 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 2gwrA1 GLU 19 HB3 0.01 0.14 0.21 -0.04 1.99 2.31 2gwrA1 GLU 19 HG2 0.01 -0.05 0.05 -0.04 2.34 2.30 2gwrA1 GLU 19 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 2gwrA1 LEU 21 HA 0.06 -0.14 0.30 -0.75 4.35 3.81 2gwrA1 LEU 21 HB2 0.04 0.08 0.07 -0.04 1.64 1.79 2gwrA1 LEU 21 HB3 0.03 -0.03 -0.08 -0.04 1.64 1.51 2gwrA1 LEU 21 HG 0.10 0.18 0.05 -0.04 1.64 1.93 2gwrA1 LEU 21 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 2gwrA1 LEU 21 HD23 0.19 -0.03 -0.00 -0.04 0.89 1.00 2gwrA1 THR 22 H 0.02 0.72 -0.72 -0.55 8.28 7.76 2gwrA1 THR 22 HA 0.02 -0.01 0.35 -0.75 4.39 4.01 2gwrA1 THR 22 HB 0.02 0.16 0.17 -0.04 4.32 4.62 2gwrA1 THR 22 HG23 0.02 -0.03 -0.15 -0.04 1.22 1.02 2gwrA1 ILE 23 H 0.03 0.61 0.24 -0.55 8.25 8.57 2gwrA1 ILE 23 HA 0.03 0.06 0.46 -0.75 4.18 3.97 2gwrA1 ILE 23 HB 0.02 -0.03 0.01 -0.04 1.89 1.86 2gwrA1 ILE 23 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 2gwrA1 ILE 23 HG13 0.02 0.29 0.14 -0.04 1.21 1.62 2gwrA1 ILE 23 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.78 2gwrA1 ILE 23 HD13 0.01 -0.04 0.00 -0.04 0.88 0.82 2gwrA1 VAL 24 H 0.04 0.17 -0.17 -0.55 8.24 7.73 2gwrA1 VAL 24 HA 0.05 0.02 0.37 -0.75 4.13 3.81 2gwrA1 VAL 24 HB 0.05 0.10 0.11 -0.04 2.12 2.33 2gwrA1 VAL 24 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.84 2gwrA1 VAL 24 HG23 0.05 -0.02 -0.00 -0.04 0.95 0.93 2gwrA1 LEU 25 H 0.05 0.66 -0.15 -0.55 8.37 8.39 2gwrA1 LEU 25 HA 0.15 0.00 0.22 -0.75 4.35 3.97 2gwrA1 LEU 25 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 2gwrA1 LEU 25 HB3 0.04 0.01 -0.11 -0.04 1.64 1.54 2gwrA1 LEU 25 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2gwrA1 LEU 25 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2gwrA1 LEU 25 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.46 2gwrA1 ARG 26 H 0.07 0.45 -0.20 -0.55 8.46 8.24 2gwrA1 ARG 26 HA 0.09 0.35 0.57 -0.75 4.34 4.60 2gwrA1 ARG 26 HB2 0.04 0.03 0.17 -0.04 1.90 2.10 2gwrA1 ARG 26 HB3 0.04 -0.08 0.08 -0.04 1.80 1.80 2gwrA1 ARG 26 HG2 0.06 0.14 0.05 -0.04 1.67 1.89 2gwrA1 ARG 26 HG3 0.05 0.20 0.12 -0.04 1.67 2.00 2gwrA1 ARG 26 HD2 0.03 -0.05 -0.02 -0.04 3.22 3.13 2gwrA1 ARG 26 HD3 0.03 -0.04 0.04 -0.04 3.22 3.21 2gwrA1 GLY 27 H 0.05 0.46 -0.16 -0.55 8.43 8.24 2gwrA1 GLY 27 HA2 0.02 0.01 0.50 -0.51 4.01 4.02 2gwrA1 GLY 27 HA3 0.03 -0.03 0.33 -0.51 4.01 3.84 2gwrA1 GLU 28 H 0.11 0.33 -0.42 -0.55 8.60 8.08 2gwrA1 GLU 28 HA 0.02 0.07 0.73 -0.75 4.29 4.35 2gwrA1 GLU 28 HB2 0.34 0.10 0.10 -0.04 2.09 2.59 2gwrA1 GLU 28 HB3 0.18 -0.04 0.13 -0.04 1.99 2.22 2gwrA1 GLU 28 HG2 0.09 0.07 -0.04 -0.04 2.34 2.42 2gwrA1 GLU 28 HG3 0.14 -0.10 -0.05 -0.04 2.34 2.28 2gwrA1 GLY 29 H -0.00 0.45 -0.49 -0.55 8.43 7.84 2gwrA1 GLY 29 HA2 -0.09 -0.01 0.29 -0.51 4.01 3.69 2gwrA1 GLY 29 HA3 -0.21 0.08 0.63 -0.51 4.01 4.00 2gwrA1 PHE 30 H 0.13 0.44 0.02 -0.55 8.34 8.37 2gwrA1 PHE 30 HA -0.01 0.18 0.79 -0.75 4.62 4.83 2gwrA1 PHE 30 HB2 -0.00 -0.12 -0.19 -0.04 3.15 2.79 2gwrA1 PHE 30 HB3 -0.01 0.11 -0.03 -0.04 3.06 3.09 2gwrA1 PHE 30 HD2 -0.01 0.07 -0.14 -0.04 7.28 7.16 2gwrA1 PHE 30 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.19 2gwrA1 PHE 30 HZ -0.02 -0.01 -0.12 -0.04 7.32 7.13 2gwrA1 ASP 31 H 0.12 0.70 0.20 -0.55 8.40 8.88 2gwrA1 ASP 31 HA 0.06 0.07 0.81 -0.75 4.63 4.81 2gwrA1 ASP 31 HB2 0.05 0.18 -0.01 -0.04 2.71 2.89 2gwrA1 ASP 31 HB3 0.04 -0.08 -0.09 -0.04 2.70 2.54 2gwrA1 THR 32 H 0.04 0.20 0.17 -0.55 8.28 8.15 2gwrA1 THR 32 HA 0.02 0.33 0.98 -0.75 4.39 4.97 2gwrA1 THR 32 HB 0.01 0.02 0.02 -0.04 4.32 4.33 2gwrA1 THR 32 HG23 0.04 0.01 -0.37 -0.04 1.22 0.87 2gwrA1 ALA 33 H 0.01 0.59 0.41 -0.55 8.40 8.86 2gwrA1 ALA 33 HA 0.01 0.10 0.61 -0.75 4.34 4.30 2gwrA1 ALA 33 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2gwrA1 VAL 34 H 0.01 0.23 0.21 -0.55 8.24 8.13 2gwrA1 VAL 34 HA 0.01 0.36 1.13 -0.75 4.13 4.87 2gwrA1 VAL 34 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 2gwrA1 VAL 34 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 2gwrA1 VAL 34 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 2gwrA1 ILE 35 H 0.01 0.71 0.43 -0.55 8.25 8.84 2gwrA1 ILE 35 HA 0.01 0.14 0.53 -0.75 4.18 4.10 2gwrA1 ILE 35 HB 0.00 -0.18 0.09 -0.04 1.89 1.76 2gwrA1 ILE 35 HG12 0.00 0.09 -0.11 -0.04 1.49 1.44 2gwrA1 ILE 35 HG13 0.01 -0.07 -0.17 -0.04 1.21 0.93 2gwrA1 ILE 35 HG23 0.00 0.02 -0.09 -0.04 0.93 0.83 2gwrA1 ILE 35 HD13 0.00 0.03 -0.26 -0.04 0.88 0.62 2gwrA1 GLY 36 H 0.01 0.12 0.12 -0.55 8.43 8.12 2gwrA1 GLY 36 HA2 0.01 0.30 0.43 -0.51 4.01 4.23 2gwrA1 GLY 36 HA3 0.01 0.02 0.23 -0.51 4.01 3.76 2gwrA1 ASP 37 H 0.01 0.12 -0.06 -0.55 8.40 7.92 2gwrA1 ASP 37 HA 0.01 0.31 0.85 -0.75 4.63 5.04 2gwrA1 ASP 37 HB2 0.00 0.06 -0.18 -0.04 2.71 2.55 2gwrA1 ASP 37 HB3 0.00 -0.05 0.01 -0.04 2.70 2.63 2gwrA1 GLY 38 H 0.01 0.79 0.19 -0.55 8.43 8.87 2gwrA1 GLY 38 HA2 0.01 0.06 0.26 -0.51 4.01 3.82 2gwrA1 GLY 38 HA3 0.01 0.19 0.24 -0.51 4.01 3.93 2gwrA1 THR 39 H 0.00 0.06 -0.28 -0.55 8.28 7.51 2gwrA1 THR 39 HA 0.00 0.15 0.32 -0.75 4.39 4.12 2gwrA1 THR 39 HB 0.00 0.05 0.10 -0.04 4.32 4.42 2gwrA1 THR 39 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2gwrA1 GLN 40 H 0.00 0.46 -0.43 -0.55 8.47 7.95 2gwrA1 GLN 40 HA 0.00 0.15 0.71 -0.75 4.36 4.48 2gwrA1 GLN 40 HB2 0.00 0.09 0.02 -0.04 2.15 2.21 2gwrA1 GLN 40 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2gwrA1 GLN 40 HG2 0.00 0.04 -0.02 -0.04 2.40 2.39 2gwrA1 GLN 40 HG3 0.00 -0.08 -0.06 -0.04 2.39 2.21 2gwrA1 GLN 40 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 2gwrA1 GLN 40 HE22 0.00 0.05 0.02 -0.04 7.69 7.72 2gwrA1 ALA 41 H 0.00 0.48 -0.21 -0.55 8.40 8.13 2gwrA1 ALA 41 HA 0.00 0.04 0.17 -0.75 4.34 3.79 2gwrA1 ALA 41 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2gwrA1 LEU 42 H 0.00 0.17 -0.16 -0.55 8.37 7.83 2gwrA1 LEU 42 HA 0.00 0.13 0.31 -0.75 4.35 4.04 2gwrA1 LEU 42 HB2 0.00 0.03 0.01 -0.04 1.64 1.65 2gwrA1 LEU 42 HB3 0.00 -0.03 0.03 -0.04 1.64 1.59 2gwrA1 LEU 42 HG 0.00 -0.01 -0.25 -0.04 1.64 1.33 2gwrA1 LEU 42 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2gwrA1 LEU 42 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2gwrA1 THR 43 H 0.00 0.10 -0.25 -0.55 8.28 7.58 2gwrA1 THR 43 HA -0.00 0.08 0.44 -0.75 4.39 4.16 2gwrA1 THR 43 HB 0.00 0.06 0.08 -0.04 4.32 4.42 2gwrA1 THR 43 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.06 2gwrA1 ALA 44 H 0.00 0.57 -0.11 -0.55 8.40 8.32 2gwrA1 ALA 44 HA 0.00 0.00 0.41 -0.75 4.34 3.99 2gwrA1 ALA 44 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 2gwrA1 VAL 45 H -0.00 0.67 -0.14 -0.55 8.24 8.22 2gwrA1 VAL 45 HA -0.00 0.02 0.33 -0.75 4.13 3.73 2gwrA1 VAL 45 HB -0.00 0.05 0.09 -0.04 2.12 2.21 2gwrA1 VAL 45 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.76 2gwrA1 VAL 45 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 2gwrA1 ARG 46 H -0.00 0.46 -0.14 -0.55 8.46 8.23 2gwrA1 ARG 46 HA -0.01 0.08 0.52 -0.75 4.34 4.18 2gwrA1 ARG 46 HB2 -0.00 0.07 0.16 -0.04 1.90 2.08 2gwrA1 ARG 46 HB3 -0.00 -0.06 0.00 -0.04 1.80 1.70 2gwrA1 ARG 46 HG2 -0.00 0.01 0.04 -0.04 1.67 1.67 2gwrA1 ARG 46 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 2gwrA1 ARG 46 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 2gwrA1 ARG 46 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 2gwrA1 GLU 47 H -0.00 0.46 -0.24 -0.55 8.60 8.27 2gwrA1 GLU 47 HA -0.00 0.06 0.55 -0.75 4.29 4.15 2gwrA1 GLU 47 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 2gwrA1 GLU 47 HB3 -0.00 -0.06 -0.03 -0.04 1.99 1.86 2gwrA1 GLU 47 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 2gwrA1 GLU 47 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.24 2gwrA1 LEU 48 H -0.00 0.62 -0.02 -0.55 8.37 8.41 2gwrA1 LEU 48 HA 0.00 0.11 0.61 -0.75 4.35 4.32 2gwrA1 LEU 48 HB2 -0.00 0.05 -0.08 -0.04 1.64 1.57 2gwrA1 LEU 48 HB3 0.00 -0.05 -0.10 -0.04 1.64 1.45 2gwrA1 LEU 48 HG 0.00 0.02 0.00 -0.04 1.64 1.62 2gwrA1 LEU 48 HD13 0.00 -0.04 -0.10 -0.04 0.93 0.75 2gwrA1 LEU 48 HD23 0.00 0.03 -0.20 -0.04 0.89 0.68 2gwrA1 ARG 49 H -0.00 0.42 -0.19 -0.55 8.46 8.13 2gwrA1 ARG 49 HA -0.01 0.09 0.34 -0.75 4.34 4.02 2gwrA1 ARG 49 HB2 -0.01 0.01 -0.10 -0.04 1.90 1.77 2gwrA1 ARG 49 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.83 2gwrA1 ARG 49 HG2 -0.01 0.11 -0.09 -0.04 1.67 1.63 2gwrA1 ARG 49 HG3 -0.01 -0.10 -0.01 -0.04 1.67 1.51 2gwrA1 ARG 49 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.11 2gwrA1 ARG 49 HD3 -0.01 0.20 0.07 -0.04 3.22 3.43 2gwrA1 PRO 50 HA 0.00 0.07 0.40 -0.51 4.44 4.40 2gwrA1 PRO 50 HB2 -0.01 0.07 0.02 -0.04 2.28 2.31 2gwrA1 PRO 50 HB3 -0.00 -0.07 -0.17 -0.04 2.02 1.74 2gwrA1 PRO 50 HG2 -0.01 0.03 -0.13 -0.04 2.03 1.88 2gwrA1 PRO 50 HG3 -0.01 -0.07 -0.10 -0.04 2.03 1.81 2gwrA1 PRO 50 HD2 -0.01 0.12 0.12 -0.04 3.68 3.87 2gwrA1 PRO 50 HD3 -0.00 0.05 0.01 -0.04 3.65 3.66 2gwrA1 ASP 51 H 0.01 0.44 0.43 -0.55 8.40 8.73 2gwrA1 ASP 51 HA -0.02 0.12 0.79 -0.75 4.63 4.77 2gwrA1 ASP 51 HB2 0.03 -0.02 0.11 -0.04 2.71 2.79 2gwrA1 ASP 51 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 2gwrA1 LEU 52 H -0.02 0.28 0.07 -0.55 8.37 8.15 2gwrA1 LEU 52 HA -0.03 0.26 0.53 -0.75 4.35 4.35 2gwrA1 LEU 52 HB2 -0.05 0.19 -0.24 -0.04 1.64 1.49 2gwrA1 LEU 52 HB3 -0.09 -0.12 -0.17 -0.04 1.64 1.22 2gwrA1 LEU 52 HG -0.05 0.07 -0.13 -0.04 1.64 1.49 2gwrA1 LEU 52 HD13 -0.08 0.00 -0.11 -0.04 0.93 0.70 2gwrA1 LEU 52 HD23 -0.10 -0.05 -0.46 -0.04 0.89 0.23 2gwrA1 VAL 53 H -0.03 0.76 0.25 -0.55 8.24 8.67 2gwrA1 VAL 53 HA -0.03 0.18 1.10 -0.75 4.13 4.64 2gwrA1 VAL 53 HB -0.00 0.00 0.08 -0.04 2.12 2.16 2gwrA1 VAL 53 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.67 2gwrA1 VAL 53 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.71 2gwrA1 LEU 54 H -0.03 0.61 0.30 -0.55 8.37 8.70 2gwrA1 LEU 54 HA -0.02 0.25 0.94 -0.75 4.35 4.77 2gwrA1 LEU 54 HB2 -0.02 -0.10 0.14 -0.04 1.64 1.63 2gwrA1 LEU 54 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 2gwrA1 LEU 54 HG -0.09 0.01 -0.18 -0.04 1.64 1.34 2gwrA1 LEU 54 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.67 2gwrA1 LEU 54 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.66 2gwrA1 LEU 55 H 0.02 0.72 0.24 -0.55 8.37 8.80 2gwrA1 LEU 55 HA 0.02 0.13 1.02 -0.75 4.35 4.77 2gwrA1 LEU 55 HB2 0.01 -0.02 -0.34 -0.04 1.64 1.26 2gwrA1 LEU 55 HB3 0.03 0.00 -0.07 -0.04 1.64 1.55 2gwrA1 LEU 55 HG 0.02 0.05 -0.41 -0.04 1.64 1.27 2gwrA1 LEU 55 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 2gwrA1 LEU 55 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2gwrA1 ASP 56 H 0.03 0.62 0.33 -0.55 8.40 8.83 2gwrA1 ASP 56 HA 0.05 0.17 0.66 -0.75 4.63 4.76 2gwrA1 ASP 56 HB2 0.04 0.04 0.38 -0.04 2.71 3.13 2gwrA1 ASP 56 HB3 0.02 -0.03 0.20 -0.04 2.70 2.85 2gwrA1 LEU 57 H 0.04 0.62 0.33 -0.55 8.37 8.81 2gwrA1 LEU 57 HA 0.01 0.03 0.30 -0.75 4.35 3.94 2gwrA1 LEU 57 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 2gwrA1 LEU 57 HB3 0.01 -0.03 0.23 -0.04 1.64 1.81 2gwrA1 LEU 57 HG -0.01 -0.06 0.06 -0.04 1.64 1.59 2gwrA1 LEU 57 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2gwrA1 LEU 57 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 2gwrA1 LEU 59 HA 0.01 -0.11 0.28 -0.75 4.35 3.78 2gwrA1 LEU 59 HB2 0.01 -0.03 -0.19 -0.04 1.64 1.39 2gwrA1 LEU 59 HB3 0.01 0.05 -0.13 -0.04 1.64 1.53 2gwrA1 LEU 59 HG 0.02 0.14 -0.12 -0.04 1.64 1.63 2gwrA1 LEU 59 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.64 2gwrA1 LEU 59 HD23 0.01 -0.02 -0.25 -0.04 0.89 0.59 2gwrA1 PRO 60 HA 0.00 0.08 0.66 -0.51 4.44 4.67 2gwrA1 PRO 60 HB2 0.00 -0.05 0.02 -0.04 2.28 2.21 2gwrA1 PRO 60 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2gwrA1 PRO 60 HG2 0.00 0.16 0.19 -0.04 2.03 2.34 2gwrA1 PRO 60 HG3 0.00 0.01 0.14 -0.04 2.03 2.14 2gwrA1 PRO 60 HD2 0.01 0.17 0.27 -0.04 3.68 4.08 2gwrA1 PRO 60 HD3 0.01 0.03 0.24 -0.04 3.65 3.89 2gwrA1 GLY 61 H 0.00 0.19 0.12 -0.55 8.43 8.20 2gwrA1 GLY 61 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 2gwrA1 GLY 61 HA3 0.00 -0.04 0.25 -0.51 4.01 3.71 2gwrA1 ASN 63 HA 0.01 0.22 0.39 -0.75 4.76 4.62 2gwrA1 ASN 63 HB2 0.00 0.23 0.36 -0.04 2.88 3.43 2gwrA1 ASN 63 HB3 0.00 0.01 0.15 -0.04 2.79 2.91 2gwrA1 ASN 63 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 2gwrA1 ASN 63 HD22 -0.00 0.06 0.02 -0.04 7.74 7.77 2gwrA1 GLY 64 H 0.01 0.84 0.24 -0.55 8.43 8.97 2gwrA1 GLY 64 HA2 0.01 0.03 0.24 -0.51 4.01 3.78 2gwrA1 GLY 64 HA3 0.01 0.15 0.27 -0.51 4.01 3.93 2gwrA1 ILE 65 H 0.00 0.11 -0.15 -0.55 8.25 7.67 2gwrA1 ILE 65 HA 0.01 0.12 0.46 -0.75 4.18 4.01 2gwrA1 ILE 65 HB -0.00 -0.03 0.03 -0.04 1.89 1.85 2gwrA1 ILE 65 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.26 2gwrA1 ILE 65 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 2gwrA1 ILE 65 HG23 -0.00 0.03 -0.24 -0.04 0.93 0.68 2gwrA1 ILE 65 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2gwrA1 ASP 66 H 0.00 0.11 -0.18 -0.55 8.40 7.78 2gwrA1 ASP 66 HA 0.00 0.04 0.55 -0.75 4.63 4.47 2gwrA1 ASP 66 HB2 0.00 0.28 0.11 -0.04 2.71 3.06 2gwrA1 ASP 66 HB3 0.00 -0.01 -0.05 -0.04 2.70 2.60 2gwrA1 VAL 67 H 0.01 0.59 -0.08 -0.55 8.24 8.21 2gwrA1 VAL 67 HA 0.01 -0.01 0.39 -0.75 4.13 3.76 2gwrA1 VAL 67 HB 0.01 0.10 0.03 -0.04 2.12 2.22 2gwrA1 VAL 67 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2gwrA1 VAL 67 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 2gwrA1 CYS 68 H 0.01 0.46 -0.36 -0.55 8.50 8.06 2gwrA1 CYS 68 HA 0.02 0.01 0.32 -0.75 4.58 4.18 2gwrA1 CYS 68 HB2 0.02 0.08 0.21 -0.04 2.97 3.24 2gwrA1 CYS 68 HB3 0.02 0.06 -0.18 -0.04 2.97 2.84 2gwrA1 ARG 69 H 0.01 0.40 -0.11 -0.55 8.46 8.21 2gwrA1 ARG 69 HA 0.01 0.13 0.48 -0.75 4.34 4.21 2gwrA1 ARG 69 HB2 0.01 0.06 0.16 -0.04 1.90 2.10 2gwrA1 ARG 69 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 2gwrA1 ARG 69 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 2gwrA1 ARG 69 HG3 0.01 0.31 0.10 -0.04 1.67 2.04 2gwrA1 ARG 69 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 2gwrA1 ARG 69 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2gwrA1 VAL 70 H 0.01 0.45 -0.25 -0.55 8.24 7.90 2gwrA1 VAL 70 HA 0.01 0.00 0.36 -0.75 4.13 3.74 2gwrA1 VAL 70 HB 0.01 0.10 0.17 -0.04 2.12 2.36 2gwrA1 VAL 70 HG13 0.00 -0.03 -0.14 -0.04 0.97 0.76 2gwrA1 VAL 70 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2gwrA1 LEU 71 H 0.01 0.71 0.02 -0.55 8.37 8.56 2gwrA1 LEU 71 HA 0.00 -0.03 0.43 -0.75 4.35 3.99 2gwrA1 LEU 71 HB2 0.01 0.11 0.05 -0.04 1.64 1.77 2gwrA1 LEU 71 HB3 0.00 0.00 -0.03 -0.04 1.64 1.58 2gwrA1 LEU 71 HG 0.01 0.13 -0.00 -0.04 1.64 1.73 2gwrA1 LEU 71 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 2gwrA1 LEU 71 HD23 0.00 -0.04 -0.17 -0.04 0.89 0.65 2gwrA1 ARG 72 H 0.01 0.65 -0.18 -0.55 8.46 8.39 2gwrA1 ARG 72 HA 0.01 0.27 0.58 -0.75 4.34 4.45 2gwrA1 ARG 72 HB2 0.02 0.10 0.19 -0.04 1.90 2.17 2gwrA1 ARG 72 HB3 0.02 -0.10 0.06 -0.04 1.80 1.74 2gwrA1 ARG 72 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 2gwrA1 ARG 72 HG3 0.04 0.22 0.19 -0.04 1.67 2.09 2gwrA1 ARG 72 HD2 0.04 -0.09 0.06 -0.04 3.22 3.19 2gwrA1 ARG 72 HD3 0.02 0.07 0.11 -0.04 3.22 3.38 2gwrA1 ALA 73 H 0.01 0.41 -0.29 -0.55 8.40 7.99 2gwrA1 ALA 73 HA 0.01 0.02 0.53 -0.75 4.34 4.14 2gwrA1 ALA 73 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 2gwrA1 ASP 74 H 0.00 0.35 -0.70 -0.55 8.40 7.51 2gwrA1 ASP 74 HA -0.00 0.05 0.59 -0.75 4.63 4.51 2gwrA1 ASP 74 HB2 0.00 -0.06 -0.00 -0.04 2.71 2.60 2gwrA1 ASP 74 HB3 -0.00 0.15 0.18 -0.04 2.70 2.99 2gwrA1 SER 75 H 0.00 0.69 0.29 -0.55 8.46 8.90 2gwrA1 SER 75 HA -0.01 0.11 0.58 -0.75 4.49 4.42 2gwrA1 SER 75 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.99 2gwrA1 SER 75 HB3 -0.01 0.08 -0.27 -0.04 3.93 3.69 2gwrA1 GLY 76 H -0.02 0.15 0.13 -0.55 8.43 8.14 2gwrA1 GLY 76 HA2 -0.00 0.17 0.62 -0.51 4.01 4.29 2gwrA1 GLY 76 HA3 -0.02 -0.05 0.41 -0.51 4.01 3.84 2gwrA1 VAL 77 H -0.02 0.01 -0.49 -0.55 8.24 7.20 2gwrA1 VAL 77 HA -0.03 0.09 0.27 -0.75 4.13 3.70 2gwrA1 VAL 77 HB -0.02 -0.03 -0.00 -0.04 2.12 2.03 2gwrA1 VAL 77 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.74 2gwrA1 VAL 77 HG23 -0.02 0.05 -0.26 -0.04 0.95 0.68 2gwrA1 PRO 78 HA -0.02 0.00 0.48 -0.51 4.44 4.39 2gwrA1 PRO 78 HB2 -0.04 -0.07 0.14 -0.04 2.28 2.27 2gwrA1 PRO 78 HB3 -0.05 -0.01 0.15 -0.04 2.02 2.07 2gwrA1 PRO 78 HG2 -0.05 0.17 0.20 -0.04 2.03 2.31 2gwrA1 PRO 78 HG3 -0.06 -0.02 0.20 -0.04 2.03 2.11 2gwrA1 PRO 78 HD2 -0.04 0.32 0.25 -0.04 3.68 4.17 2gwrA1 PRO 78 HD3 -0.05 0.08 0.23 -0.04 3.65 3.87 2gwrA1 ILE 79 H 0.01 0.11 0.31 -0.55 8.25 8.13 2gwrA1 ILE 79 HA 0.00 0.30 1.01 -0.75 4.18 4.74 2gwrA1 ILE 79 HB 0.05 -0.10 0.20 -0.04 1.89 2.00 2gwrA1 ILE 79 HG12 0.01 -0.06 -0.09 -0.04 1.49 1.31 2gwrA1 ILE 79 HG13 0.01 0.30 -0.44 -0.04 1.21 1.04 2gwrA1 ILE 79 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.76 2gwrA1 ILE 79 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.72 2gwrA1 VAL 80 H -0.00 0.76 0.27 -0.55 8.24 8.72 2gwrA1 VAL 80 HA 0.06 0.29 0.72 -0.75 4.13 4.44 2gwrA1 VAL 80 HB -0.05 -0.01 0.02 -0.04 2.12 2.04 2gwrA1 VAL 80 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.65 2gwrA1 VAL 80 HG23 -0.02 0.02 -0.27 -0.04 0.95 0.63 2gwrA1 LEU 82 HA 0.13 0.07 0.33 -0.75 4.35 4.14 2gwrA1 LEU 82 HB2 0.11 -0.16 0.10 -0.04 1.64 1.65 2gwrA1 LEU 82 HB3 0.23 0.03 0.01 -0.04 1.64 1.87 2gwrA1 LEU 82 HG 0.06 0.01 0.10 -0.04 1.64 1.77 2gwrA1 LEU 82 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 2gwrA1 LEU 82 HD23 -0.03 -0.01 -0.29 -0.04 0.89 0.51 2gwrA1 THR 83 H 0.17 0.60 0.33 -0.55 8.28 8.82 2gwrA1 THR 83 HA 0.05 0.03 0.92 -0.75 4.39 4.64 2gwrA1 THR 83 HB -0.00 -0.04 0.09 -0.04 4.32 4.33 2gwrA1 THR 83 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 2gwrA1 ALA 84 H 0.03 0.19 0.27 -0.55 8.40 8.34 2gwrA1 ALA 84 HA 0.05 0.47 0.80 -0.75 4.34 4.91 2gwrA1 ALA 84 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 2gwrA1 LYS 85 H 0.02 0.29 0.20 -0.55 8.42 8.38 2gwrA1 LYS 85 HA 0.02 0.09 0.36 -0.75 4.32 4.03 2gwrA1 LYS 85 HB2 0.01 -0.00 0.17 -0.04 1.87 2.01 2gwrA1 LYS 85 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 2gwrA1 LYS 85 HG2 0.02 -0.00 0.07 -0.04 1.46 1.51 2gwrA1 LYS 85 HG3 0.03 0.06 0.06 -0.04 1.46 1.57 2gwrA1 LYS 85 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2gwrA1 LYS 85 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 2gwrA1 LYS 85 HE2 0.02 0.07 0.07 -0.04 2.99 3.10 2gwrA1 LYS 85 HE3 0.01 -0.02 0.05 -0.04 2.99 2.98 2gwrA1 THR 86 H 0.01 -0.00 -0.30 -0.55 8.28 7.44 2gwrA1 THR 86 HA 0.00 0.16 0.49 -0.75 4.39 4.29 2gwrA1 THR 86 HB 0.00 0.01 0.06 -0.04 4.32 4.36 2gwrA1 THR 86 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 2gwrA1 ASP 87 H 0.00 0.40 -0.38 -0.55 8.40 7.88 2gwrA1 ASP 87 HA -0.00 -0.06 0.30 -0.75 4.63 4.11 2gwrA1 ASP 87 HB2 -0.01 0.11 0.17 -0.04 2.71 2.93 2gwrA1 ASP 87 HB3 -0.01 -0.06 0.12 -0.04 2.70 2.71 2gwrA1 THR 88 H -0.01 0.06 0.20 -0.55 8.28 7.98 2gwrA1 THR 88 HA -0.01 0.25 0.83 -0.75 4.39 4.70 2gwrA1 THR 88 HB -0.01 -0.02 0.17 -0.04 4.32 4.42 2gwrA1 THR 88 HG23 -0.00 0.03 0.01 -0.04 1.22 1.21 2gwrA1 VAL 89 H -0.01 0.08 -0.05 -0.55 8.24 7.71 2gwrA1 VAL 89 HA -0.02 0.20 0.83 -0.75 4.13 4.39 2gwrA1 VAL 89 HB -0.01 0.02 -0.13 -0.04 2.12 1.96 2gwrA1 VAL 89 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 2gwrA1 VAL 89 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 2gwrA1 ASP 90 H -0.03 0.17 0.11 -0.55 8.40 8.11 2gwrA1 ASP 90 HA -0.05 0.17 0.47 -0.75 4.63 4.47 2gwrA1 ASP 90 HB2 -0.03 0.11 0.04 -0.04 2.71 2.79 2gwrA1 ASP 90 HB3 -0.03 0.01 0.17 -0.04 2.70 2.81 2gwrA1 VAL 91 H -0.12 0.26 0.20 -0.55 8.24 8.03 2gwrA1 VAL 91 HA -0.09 0.10 0.32 -0.75 4.13 3.70 2gwrA1 VAL 91 HB -0.21 0.06 0.12 -0.04 2.12 2.05 2gwrA1 VAL 91 HG13 -0.54 0.01 -0.04 -0.04 0.97 0.35 2gwrA1 VAL 91 HG23 -0.25 0.02 -0.00 -0.04 0.95 0.68 2gwrA1 VAL 92 H -0.10 0.05 -0.34 -0.55 8.24 7.31 2gwrA1 VAL 92 HA -0.06 0.11 0.37 -0.75 4.13 3.79 2gwrA1 VAL 92 HB -0.05 -0.01 -0.01 -0.04 2.12 2.02 2gwrA1 VAL 92 HG13 -0.03 0.03 -0.10 -0.04 0.97 0.82 2gwrA1 VAL 92 HG23 -0.06 0.00 -0.02 -0.04 0.95 0.83 2gwrA1 LEU 93 H -0.04 0.30 -0.20 -0.55 8.37 7.88 2gwrA1 LEU 93 HA -0.02 0.09 0.47 -0.75 4.35 4.13 2gwrA1 LEU 93 HB2 -0.02 0.05 0.02 -0.04 1.64 1.66 2gwrA1 LEU 93 HB3 -0.01 0.04 0.04 -0.04 1.64 1.66 2gwrA1 LEU 93 HG -0.03 -0.08 0.10 -0.04 1.64 1.59 2gwrA1 LEU 93 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 2gwrA1 LEU 93 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2gwrA1 GLY 94 H -0.03 0.19 -0.36 -0.55 8.43 7.69 2gwrA1 GLY 94 HA2 0.01 0.09 0.53 -0.51 4.01 4.13 2gwrA1 GLY 94 HA3 0.01 0.06 0.24 -0.51 4.01 3.80 2gwrA1 LEU 95 H 0.00 0.35 -0.03 -0.55 8.37 8.14 2gwrA1 LEU 95 HA 0.12 0.25 0.46 -0.75 4.35 4.42 2gwrA1 LEU 95 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 2gwrA1 LEU 95 HB3 0.05 0.07 -0.02 -0.04 1.64 1.70 2gwrA1 LEU 95 HG 0.03 0.09 -0.04 -0.04 1.64 1.68 2gwrA1 LEU 95 HD13 0.10 -0.05 -0.13 -0.04 0.93 0.81 2gwrA1 LEU 95 HD23 0.29 0.01 -0.24 -0.04 0.89 0.91 2gwrA1 GLU 96 H -0.03 0.50 -0.16 -0.55 8.60 8.36 2gwrA1 GLU 96 HA -0.09 0.06 0.37 -0.75 4.29 3.88 2gwrA1 GLU 96 HB2 -0.02 0.01 0.12 -0.04 2.09 2.15 2gwrA1 GLU 96 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 2gwrA1 GLU 96 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.25 2gwrA1 GLU 96 HG3 -0.05 0.12 0.06 -0.04 2.34 2.44 2gwrA1 SER 97 H 0.00 0.24 -0.48 -0.55 8.46 7.68 2gwrA1 SER 97 HA 0.01 0.08 0.62 -0.75 4.49 4.44 2gwrA1 SER 97 HB2 0.02 0.04 0.15 -0.04 3.95 4.12 2gwrA1 SER 97 HB3 0.02 -0.05 0.02 -0.04 3.93 3.88 2gwrA1 GLY 98 H 0.05 0.42 -0.51 -0.55 8.43 7.84 2gwrA1 GLY 98 HA2 0.17 -0.02 0.16 -0.51 4.01 3.81 2gwrA1 GLY 98 HA3 0.08 0.19 0.78 -0.51 4.01 4.55 2gwrA1 ALA 99 H 0.10 0.43 0.04 -0.55 8.40 8.42 2gwrA1 ALA 99 HA 0.10 0.05 0.52 -0.75 4.34 4.25 2gwrA1 ALA 99 HB3 0.11 -0.03 -0.10 -0.04 1.41 1.34 2gwrA1 ASP 100 H 0.09 0.23 0.41 -0.55 8.40 8.58 2gwrA1 ASP 100 HA 0.01 0.06 0.43 -0.75 4.63 4.38 2gwrA1 ASP 100 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 2gwrA1 ASP 100 HB3 -0.06 -0.03 0.11 -0.04 2.70 2.68 2gwrA1 ASP 101 H 0.18 0.34 0.01 -0.55 8.40 8.38 2gwrA1 ASP 101 HA 0.25 0.04 0.62 -0.75 4.63 4.78 2gwrA1 ASP 101 HB2 0.27 0.15 -0.41 -0.04 2.71 2.68 2gwrA1 ASP 101 HB3 0.10 -0.03 -0.12 -0.04 2.70 2.61 2gwrA1 TYR 102 H -0.04 0.29 0.19 -0.55 8.29 8.18 2gwrA1 TYR 102 HA 0.03 0.14 0.56 -0.75 4.56 4.54 2gwrA1 TYR 102 HB2 0.04 0.03 0.13 -0.04 3.06 3.22 2gwrA1 TYR 102 HB3 0.05 0.08 -0.13 -0.04 2.98 2.94 2gwrA1 TYR 102 HD2 0.04 0.04 -0.19 -0.04 7.15 7.00 2gwrA1 TYR 102 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.72 2gwrA1 ILE 103 H 0.14 0.32 0.08 -0.55 8.25 8.24 2gwrA1 ILE 103 HA -0.03 0.20 0.55 -0.75 4.18 4.14 2gwrA1 ILE 103 HB -0.14 0.08 -0.14 -0.04 1.89 1.66 2gwrA1 ILE 103 HG12 -0.03 -0.00 -0.06 -0.04 1.49 1.36 2gwrA1 ILE 103 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 2gwrA1 ILE 103 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.57 2gwrA1 ILE 103 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.45 2gwrA1 LYS 105 HA 0.03 -0.20 0.04 -0.75 4.32 3.43 2gwrA1 LYS 105 HB2 0.02 -0.09 0.11 -0.04 1.87 1.87 2gwrA1 LYS 105 HB3 -0.10 -0.08 0.04 -0.04 1.79 1.61 2gwrA1 LYS 105 HG2 0.06 -0.04 -0.03 -0.04 1.46 1.40 2gwrA1 LYS 105 HG3 0.19 0.15 0.15 -0.04 1.46 1.91 2gwrA1 LYS 105 HD2 0.05 -0.04 -0.17 -0.04 1.69 1.49 2gwrA1 LYS 105 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 2gwrA1 LYS 105 HE2 0.10 0.01 -0.04 -0.04 2.99 3.01 2gwrA1 LYS 105 HE3 0.11 0.08 -0.11 -0.04 2.99 3.03 2gwrA1 PRO 106 HA -0.28 0.03 0.34 -0.51 4.44 4.03 2gwrA1 PRO 106 HB2 -0.12 0.06 -0.00 -0.04 2.28 2.17 2gwrA1 PRO 106 HB3 -0.10 -0.01 0.10 -0.04 2.02 1.96 2gwrA1 PRO 106 HG2 -0.02 0.01 0.07 -0.04 2.03 2.06 2gwrA1 PRO 106 HG3 -0.03 0.00 0.09 -0.04 2.03 2.05 2gwrA1 PRO 106 HD2 0.01 0.10 0.43 -0.04 3.68 4.17 2gwrA1 PRO 106 HD3 -0.02 0.02 0.21 -0.04 3.65 3.83 2gwrA1 PHE 107 H -0.85 0.20 0.15 -0.55 8.34 7.29 2gwrA1 PHE 107 HA 0.01 0.22 0.93 -0.75 4.62 5.03 2gwrA1 PHE 107 HB2 0.00 0.01 0.02 -0.04 3.15 3.14 2gwrA1 PHE 107 HB3 0.02 0.07 -0.07 -0.04 3.06 3.04 2gwrA1 PHE 107 HD2 0.01 0.05 -0.50 -0.04 7.28 6.80 2gwrA1 PHE 107 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 2gwrA1 PHE 107 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 2gwrA1 LYS 108 H 0.17 0.14 0.14 -0.55 8.42 8.32 2gwrA1 LYS 108 HA 0.09 0.24 0.82 -0.75 4.32 4.71 2gwrA1 LYS 108 HB2 0.08 -0.08 0.15 -0.04 1.87 1.97 2gwrA1 LYS 108 HB3 0.06 -0.03 0.08 -0.04 1.79 1.87 2gwrA1 LYS 108 HG2 0.04 0.07 0.02 -0.04 1.46 1.55 2gwrA1 LYS 108 HG3 0.06 0.02 0.06 -0.04 1.46 1.56 2gwrA1 LYS 108 HD2 0.04 -0.03 0.03 -0.04 1.69 1.68 2gwrA1 LYS 108 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 2gwrA1 LYS 108 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2gwrA1 LYS 108 HE3 0.02 0.02 0.00 -0.04 2.99 3.00 2gwrA1 PRO 109 HA 0.18 0.11 0.36 -0.51 4.44 4.58 2gwrA1 PRO 109 HB2 0.06 0.04 0.01 -0.04 2.28 2.36 2gwrA1 PRO 109 HB3 0.09 0.09 0.07 -0.04 2.02 2.23 2gwrA1 PRO 109 HG2 0.05 0.06 0.08 -0.04 2.03 2.18 2gwrA1 PRO 109 HG3 0.09 0.10 0.07 -0.04 2.03 2.26 2gwrA1 PRO 109 HD2 0.06 0.08 0.23 -0.04 3.68 4.01 2gwrA1 PRO 109 HD3 0.07 0.25 0.31 -0.04 3.65 4.24 2gwrA1 LYS 110 H 0.06 0.10 -0.19 -0.55 8.42 7.84 2gwrA1 LYS 110 HA 0.03 0.17 0.53 -0.75 4.32 4.29 2gwrA1 LYS 110 HB2 0.02 0.09 0.05 -0.04 1.87 1.99 2gwrA1 LYS 110 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 2gwrA1 LYS 110 HG2 0.03 -0.09 -0.01 -0.04 1.46 1.35 2gwrA1 LYS 110 HG3 0.02 0.07 -0.32 -0.04 1.46 1.19 2gwrA1 LYS 110 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 2gwrA1 LYS 110 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 2gwrA1 LYS 110 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2gwrA1 LYS 110 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 2gwrA1 GLU 111 H 0.04 0.12 -0.24 -0.55 8.60 7.96 2gwrA1 GLU 111 HA -0.03 0.11 0.41 -0.75 4.29 4.02 2gwrA1 GLU 111 HB2 -0.03 0.05 -0.11 -0.04 2.09 1.96 2gwrA1 GLU 111 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2gwrA1 GLU 111 HG2 0.06 -0.06 0.13 -0.04 2.34 2.43 2gwrA1 GLU 111 HG3 0.08 -0.10 0.12 -0.04 2.34 2.40 2gwrA1 LEU 112 H -0.04 0.38 -0.17 -0.55 8.37 8.00 2gwrA1 LEU 112 HA -0.30 0.05 0.45 -0.75 4.35 3.79 2gwrA1 LEU 112 HB2 -0.77 -0.05 -0.02 -0.04 1.64 0.76 2gwrA1 LEU 112 HB3 -0.10 0.06 0.07 -0.04 1.64 1.63 2gwrA1 LEU 112 HG -0.26 -0.03 -0.05 -0.04 1.64 1.26 2gwrA1 LEU 112 HD13 -0.54 -0.01 -0.09 -0.04 0.93 0.26 2gwrA1 LEU 112 HD23 -0.10 0.02 -0.19 -0.04 0.89 0.57 2gwrA1 VAL 113 H -0.04 0.50 -0.19 -0.55 8.24 7.97 2gwrA1 VAL 113 HA -0.07 0.05 0.29 -0.75 4.13 3.64 2gwrA1 VAL 113 HB 0.02 0.03 0.12 -0.04 2.12 2.24 2gwrA1 VAL 113 HG13 0.10 0.01 -0.10 -0.04 0.97 0.94 2gwrA1 VAL 113 HG23 0.03 0.04 -0.02 -0.04 0.95 0.95 2gwrA1 ALA 114 H -0.04 0.41 -0.23 -0.55 8.40 8.00 2gwrA1 ALA 114 HA -0.02 0.05 0.50 -0.75 4.34 4.11 2gwrA1 ALA 114 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 2gwrA1 ARG 115 H -0.12 0.42 -0.27 -0.55 8.46 7.94 2gwrA1 ARG 115 HA -0.15 0.08 0.38 -0.75 4.34 3.90 2gwrA1 ARG 115 HB2 -0.16 0.11 0.06 -0.04 1.90 1.87 2gwrA1 ARG 115 HB3 -0.12 -0.05 -0.09 -0.04 1.80 1.49 2gwrA1 ARG 115 HG2 -0.18 0.21 0.03 -0.04 1.67 1.70 2gwrA1 ARG 115 HG3 -0.17 -0.11 -0.09 -0.04 1.67 1.26 2gwrA1 ARG 115 HD2 -0.34 0.03 -0.06 -0.04 3.22 2.81 2gwrA1 ARG 115 HD3 -0.29 0.01 -0.12 -0.04 3.22 2.78 2gwrA1 VAL 116 H -0.12 0.38 -0.27 -0.55 8.24 7.69 2gwrA1 VAL 116 HA -0.12 0.02 0.29 -0.75 4.13 3.56 2gwrA1 VAL 116 HB -0.19 0.09 0.10 -0.04 2.12 2.08 2gwrA1 VAL 116 HG13 -0.45 -0.00 -0.21 -0.04 0.97 0.28 2gwrA1 VAL 116 HG23 -0.21 0.02 -0.11 -0.04 0.95 0.60 2gwrA1 ARG 117 H -0.02 0.56 -0.08 -0.55 8.46 8.37 2gwrA1 ARG 117 HA 0.08 0.06 0.27 -0.75 4.34 3.99 2gwrA1 ARG 117 HB2 0.02 0.02 0.10 -0.04 1.90 2.00 2gwrA1 ARG 117 HB3 0.04 -0.01 -0.03 -0.04 1.80 1.76 2gwrA1 ARG 117 HG2 0.25 0.01 -0.03 -0.04 1.67 1.86 2gwrA1 ARG 117 HG3 0.15 0.10 0.03 -0.04 1.67 1.90 2gwrA1 ARG 117 HD2 0.05 -0.05 -0.05 -0.04 3.22 3.13 2gwrA1 ARG 117 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 2gwrA1 ALA 118 H -0.04 0.53 -0.29 -0.55 8.40 8.05 2gwrA1 ALA 118 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 2gwrA1 ALA 118 HB3 -0.05 0.06 0.10 -0.04 1.41 1.47 2gwrA1 ARG 119 H -0.04 0.41 -0.55 -0.55 8.46 7.72 2gwrA1 ARG 119 HA -0.08 0.08 0.61 -0.75 4.34 4.20 2gwrA1 ARG 119 HB2 -0.06 0.19 0.08 -0.04 1.90 2.08 2gwrA1 ARG 119 HB3 -0.06 -0.06 0.06 -0.04 1.80 1.70 2gwrA1 ARG 119 HG2 -0.05 0.11 -0.07 -0.04 1.67 1.63 2gwrA1 ARG 119 HG3 -0.04 -0.13 -0.08 -0.04 1.67 1.37 2gwrA1 ARG 119 HD2 -0.09 -0.13 0.01 -0.04 3.22 2.97 2gwrA1 ARG 119 HD3 -0.12 0.02 0.09 -0.04 3.22 3.17 2gwrA1 LEU 120 H -0.01 0.44 -0.37 -0.55 8.37 7.89 2gwrA1 LEU 120 HA -0.02 0.17 0.92 -0.75 4.35 4.67 2gwrA1 LEU 120 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 2gwrA1 LEU 120 HB3 0.05 -0.04 0.15 -0.04 1.64 1.77 2gwrA1 LEU 120 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 2gwrA1 LEU 120 HD13 0.11 -0.04 -0.16 -0.04 0.93 0.79 2gwrA1 LEU 120 HD23 -0.01 0.06 -0.05 -0.04 0.89 0.85 2gwrA1 ARG 121 H -0.02 0.19 -0.25 -0.55 8.46 7.82 2gwrA1 ARG 121 HA 0.00 0.12 0.48 -0.75 4.34 4.19 2gwrA1 ARG 121 HB2 -0.02 0.04 0.03 -0.04 1.90 1.91 2gwrA1 ARG 121 HB3 -0.00 -0.08 0.01 -0.04 1.80 1.68 2gwrA1 ARG 121 HG2 -0.01 0.14 -0.01 -0.04 1.67 1.75 2gwrA1 ARG 121 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2gwrA1 ARG 121 HD2 0.00 -0.08 -0.09 -0.04 3.22 3.01 2gwrA1 ARG 121 HD3 0.00 -0.08 0.01 -0.04 3.22 3.11 2gwrA1 ARG 122 H -0.01 0.06 -0.20 -0.55 8.46 7.75 2gwrA1 ARG 122 HA 0.02 -0.03 0.26 -0.75 4.34 3.84 2gwrA1 ARG 122 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 2gwrA1 ARG 122 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.74 2gwrA1 ARG 122 HG2 0.13 0.06 -0.01 -0.04 1.67 1.81 2gwrA1 ARG 122 HG3 0.09 -0.04 0.03 -0.04 1.67 1.71 2gwrA1 ARG 122 HD2 0.27 -0.02 -0.01 -0.04 3.22 3.42 2gwrA1 ARG 122 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 2gwrA1 ASN 123 H 0.02 0.04 0.17 -0.55 8.53 8.22 2gwrA1 ASN 123 HA -0.00 0.10 0.60 -0.75 4.76 4.71 2gwrA1 ASN 123 HB2 0.02 -0.09 -0.04 -0.04 2.88 2.72 2gwrA1 ASN 123 HB3 0.01 0.20 0.00 -0.04 2.79 2.96 2gwrA1 ASN 123 HD21 0.00 -0.06 0.02 -0.04 7.03 6.95 2gwrA1 ASN 123 HD22 0.00 0.05 0.02 -0.04 7.74 7.76 2gwrA1 ASP 124 H -0.01 0.11 0.13 -0.55 8.40 8.08 2gwrA1 ASP 124 HA -0.01 0.14 0.74 -0.75 4.63 4.75 2gwrA1 ASP 124 HB2 -0.01 0.00 0.03 -0.04 2.71 2.69 2gwrA1 ASP 124 HB3 -0.01 -0.05 0.13 -0.04 2.70 2.72 2gwrA1 ASP 125 H 0.01 0.12 0.11 -0.55 8.40 8.09 2gwrA1 ASP 125 HA 0.01 0.02 0.34 -0.75 4.63 4.24 2gwrA1 ASP 125 HB2 0.00 -0.05 -0.04 -0.04 2.71 2.58 2gwrA1 ASP 125 HB3 0.00 0.11 -0.03 -0.04 2.70 2.74 2gwrA1 GLU 126 H 0.03 0.07 -0.11 -0.55 8.60 8.05 2gwrA1 GLU 126 HA 0.02 0.12 0.46 -0.75 4.29 4.13 2gwrA1 GLU 126 HB2 0.03 -0.08 0.05 -0.04 2.09 2.05 2gwrA1 GLU 126 HB3 0.02 0.06 -0.00 -0.04 1.99 2.02 2gwrA1 GLU 126 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.27 2gwrA1 GLU 126 HG3 0.05 0.13 -0.15 -0.04 2.34 2.33 2gwrA1 PRO 127 HA 0.00 0.03 0.41 -0.51 4.44 4.37 2gwrA1 PRO 127 HB2 0.00 0.09 -0.03 -0.04 2.28 2.31 2gwrA1 PRO 127 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2gwrA1 PRO 127 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2gwrA1 PRO 127 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2gwrA1 PRO 127 HD2 0.01 0.07 0.18 -0.04 3.68 3.91 2gwrA1 PRO 127 HD3 0.01 0.15 0.18 -0.04 3.65 3.95 2gwrA1 ALA 128 H 0.00 0.04 0.16 -0.55 8.40 8.06 2gwrA1 ALA 128 HA 0.00 0.04 0.31 -0.75 4.34 3.95 2gwrA1 ALA 128 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 2gwrA1 GLU 129 H -0.00 0.17 0.17 -0.55 8.60 8.39 2gwrA1 GLU 129 HA -0.00 0.13 0.52 -0.75 4.29 4.18 2gwrA1 GLU 129 HB2 -0.00 0.15 -0.29 -0.04 2.09 1.91 2gwrA1 GLU 129 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.90 2gwrA1 GLU 129 HG2 -0.02 0.03 -0.07 -0.04 2.34 2.25 2gwrA1 GLU 129 HG3 -0.01 0.00 0.07 -0.04 2.34 2.36 2gwrA1 LEU 131 HA -0.02 -0.08 0.30 -0.75 4.35 3.80 2gwrA1 LEU 131 HB2 -0.06 -0.06 -0.05 -0.04 1.64 1.43 2gwrA1 LEU 131 HB3 -0.04 0.08 -0.06 -0.04 1.64 1.58 2gwrA1 LEU 131 HG -0.04 -0.05 -0.31 -0.04 1.64 1.19 2gwrA1 LEU 131 HD13 -0.09 -0.00 -0.11 -0.04 0.93 0.69 2gwrA1 LEU 131 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2gwrA1 SER 132 H -0.01 0.18 0.21 -0.55 8.46 8.28 2gwrA1 SER 132 HA -0.02 0.24 0.53 -0.75 4.49 4.49 2gwrA1 SER 132 HB2 -0.01 0.09 0.03 -0.04 3.95 4.01 2gwrA1 SER 132 HB3 -0.01 -0.01 0.16 -0.04 3.93 4.03 2gwrA1 ILE 133 H -0.02 0.73 0.15 -0.55 8.25 8.56 2gwrA1 ILE 133 HA -0.00 0.12 0.82 -0.75 4.18 4.36 2gwrA1 ILE 133 HB -0.03 0.07 -0.20 -0.04 1.89 1.70 2gwrA1 ILE 133 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 2gwrA1 ILE 133 HG13 0.00 0.09 0.08 -0.04 1.21 1.35 2gwrA1 ILE 133 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 2gwrA1 ILE 133 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 2gwrA1 ALA 134 H 0.00 0.22 -0.08 -0.55 8.40 7.99 2gwrA1 ALA 134 HA 0.00 0.33 0.27 -0.75 4.34 4.20 2gwrA1 ALA 134 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 2gwrA1 ASP 135 H 0.00 0.07 0.19 -0.55 8.40 8.11 2gwrA1 ASP 135 HA -0.00 0.19 0.76 -0.75 4.63 4.83 2gwrA1 ASP 135 HB2 0.00 -0.07 0.23 -0.04 2.71 2.83 2gwrA1 ASP 135 HB3 0.00 0.00 0.06 -0.04 2.70 2.73 2gwrA1 VAL 136 H -0.01 0.74 -0.10 -0.55 8.24 8.32 2gwrA1 VAL 136 HA -0.00 0.21 1.03 -0.75 4.13 4.61 2gwrA1 VAL 136 HB -0.02 0.08 0.13 -0.04 2.12 2.27 2gwrA1 VAL 136 HG13 -0.02 0.00 -0.13 -0.04 0.97 0.77 2gwrA1 VAL 136 HG23 -0.01 -0.04 -0.06 -0.04 0.95 0.80 2gwrA1 GLU 137 H -0.00 0.64 0.39 -0.55 8.60 9.08 2gwrA1 GLU 137 HA -0.01 0.30 1.08 -0.75 4.29 4.90 2gwrA1 GLU 137 HB2 0.00 -0.11 0.06 -0.04 2.09 2.01 2gwrA1 GLU 137 HB3 -0.00 0.06 -0.03 -0.04 1.99 1.97 2gwrA1 GLU 137 HG2 -0.00 -0.04 -0.19 -0.04 2.34 2.06 2gwrA1 GLU 137 HG3 0.00 -0.09 -0.06 -0.04 2.34 2.14 2gwrA1 ILE 138 H -0.02 0.84 0.32 -0.55 8.25 8.83 2gwrA1 ILE 138 HA 0.01 0.23 1.08 -0.75 4.18 4.75 2gwrA1 ILE 138 HB -0.09 0.04 0.06 -0.04 1.89 1.86 2gwrA1 ILE 138 HG12 -0.12 0.01 -0.26 -0.04 1.49 1.09 2gwrA1 ILE 138 HG13 -0.07 -0.08 -0.56 -0.04 1.21 0.46 2gwrA1 ILE 138 HG23 -0.19 -0.03 -0.25 -0.04 0.93 0.41 2gwrA1 ILE 138 HD13 -0.19 -0.01 -0.25 -0.04 0.88 0.39 2gwrA1 ASP 139 H 0.05 0.63 0.23 -0.55 8.40 8.76 2gwrA1 ASP 139 HA 0.01 0.23 0.92 -0.75 4.63 5.04 2gwrA1 ASP 139 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 2gwrA1 ASP 139 HB3 0.03 -0.03 0.19 -0.04 2.70 2.86 2gwrA1 VAL 140 H 0.00 0.64 0.18 -0.55 8.24 8.51 2gwrA1 VAL 140 HA 0.18 0.02 0.18 -0.75 4.13 3.75 2gwrA1 VAL 140 HB -0.01 0.07 0.11 -0.04 2.12 2.25 2gwrA1 VAL 140 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 2gwrA1 VAL 140 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.78 2gwrA1 PRO 141 HA -0.04 0.10 0.34 -0.51 4.44 4.33 2gwrA1 PRO 141 HB2 0.01 -0.02 -0.09 -0.04 2.28 2.14 2gwrA1 PRO 141 HB3 0.01 0.16 -0.19 -0.04 2.02 1.95 2gwrA1 PRO 141 HG2 0.00 -0.06 -0.04 -0.04 2.03 1.89 2gwrA1 PRO 141 HG3 0.00 -0.04 -0.13 -0.04 2.03 1.82 2gwrA1 PRO 141 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 2gwrA1 PRO 141 HD3 -0.01 0.27 0.12 -0.04 3.65 3.99 2gwrA1 ALA 142 H -0.01 0.09 -0.47 -0.55 8.40 7.46 2gwrA1 ALA 142 HA 0.04 0.11 0.61 -0.75 4.34 4.35 2gwrA1 ALA 142 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 2gwrA1 HIS 143 H -0.25 0.47 -0.41 -0.55 8.41 7.67 2gwrA1 HIS 143 HA -0.44 0.01 0.29 -0.75 4.63 3.73 2gwrA1 HIS 143 HB2 -0.22 0.08 -0.02 -0.04 3.26 3.06 2gwrA1 HIS 143 HB3 -0.50 -0.07 0.20 -0.04 3.20 2.79 2gwrA1 HIS 143 HD2 -0.12 0.13 -0.16 -0.04 6.97 6.77 2gwrA1 HIS 143 HE1 -0.18 -0.06 0.00 -0.04 7.75 7.48 2gwrA1 LYS 144 H 0.12 0.38 -0.07 -0.55 8.42 8.29 2gwrA1 LYS 144 HA 0.08 0.19 0.93 -0.75 4.32 4.77 2gwrA1 LYS 144 HB2 0.04 0.00 -0.22 -0.04 1.87 1.65 2gwrA1 LYS 144 HB3 0.05 -0.10 -0.07 -0.04 1.79 1.62 2gwrA1 LYS 144 HG2 0.03 -0.06 -0.06 -0.04 1.46 1.33 2gwrA1 LYS 144 HG3 0.03 0.15 0.05 -0.04 1.46 1.65 2gwrA1 LYS 144 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.55 2gwrA1 LYS 144 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.53 2gwrA1 LYS 144 HE2 0.01 0.18 -0.02 -0.04 2.99 3.12 2gwrA1 LYS 144 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2gwrA1 VAL 145 H 0.11 0.30 0.17 -0.55 8.24 8.28 2gwrA1 VAL 145 HA 0.05 0.32 1.04 -0.75 4.13 4.78 2gwrA1 VAL 145 HB 0.08 0.13 0.16 -0.04 2.12 2.45 2gwrA1 VAL 145 HG13 -0.00 -0.00 -0.12 -0.04 0.97 0.81 2gwrA1 VAL 145 HG23 0.13 -0.01 -0.14 -0.04 0.95 0.88 2gwrA1 THR 146 H 0.02 0.62 0.32 -0.55 8.28 8.69 2gwrA1 THR 146 HA 0.02 0.30 0.89 -0.75 4.39 4.85 2gwrA1 THR 146 HB 0.01 -0.12 -0.34 -0.04 4.32 3.83 2gwrA1 THR 146 HG23 0.02 -0.01 -0.50 -0.04 1.22 0.69 2gwrA1 ARG 147 H 0.01 0.70 0.18 -0.55 8.46 8.80 2gwrA1 ARG 147 HA 0.00 0.22 0.84 -0.75 4.34 4.64 2gwrA1 ARG 147 HB2 0.00 0.06 0.06 -0.04 1.90 1.99 2gwrA1 ARG 147 HB3 0.01 0.04 0.12 -0.04 1.80 1.92 2gwrA1 ARG 147 HG2 0.00 -0.05 -0.24 -0.04 1.67 1.35 2gwrA1 ARG 147 HG3 0.00 0.10 0.08 -0.04 1.67 1.81 2gwrA1 ARG 147 HD2 0.00 0.05 -0.03 -0.04 3.22 3.20 2gwrA1 ARG 147 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.09 2gwrA1 ASN 148 H 0.00 0.25 0.13 -0.55 8.53 8.36 2gwrA1 ASN 148 HA 0.00 0.02 0.35 -0.75 4.76 4.39 2gwrA1 ASN 148 HB2 0.00 0.14 0.17 -0.04 2.88 3.15 2gwrA1 ASN 148 HB3 0.00 -0.02 0.21 -0.04 2.79 2.93 2gwrA1 ASN 148 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 2gwrA1 ASN 148 HD22 0.00 0.04 -0.05 -0.04 7.74 7.68 2gwrA1 GLY 149 H 0.01 0.06 -0.32 -0.55 8.43 7.63 2gwrA1 GLY 149 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 2gwrA1 GLY 149 HA3 0.01 0.06 0.28 -0.51 4.01 3.84 2gwrA1 GLU 150 H 0.01 0.57 -0.44 -0.55 8.60 8.20 2gwrA1 GLU 150 HA 0.01 0.12 0.91 -0.75 4.29 4.57 2gwrA1 GLU 150 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 2gwrA1 GLU 150 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 2gwrA1 GLU 150 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 2gwrA1 GLU 150 HG3 0.01 0.11 -0.02 -0.04 2.34 2.39 2gwrA1 GLN 151 H 0.01 0.08 0.18 -0.55 8.47 8.19 2gwrA1 GLN 151 HA 0.02 0.18 0.34 -0.75 4.36 4.15 2gwrA1 GLN 151 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 2gwrA1 GLN 151 HB3 0.02 -0.06 0.10 -0.04 2.02 2.03 2gwrA1 GLN 151 HG2 0.03 -0.02 -0.37 -0.04 2.40 2.00 2gwrA1 GLN 151 HG3 0.04 0.10 0.11 -0.04 2.39 2.60 2gwrA1 GLN 151 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 2gwrA1 GLN 151 HE22 0.03 0.05 0.03 -0.04 7.69 7.77 2gwrA1 ILE 152 H 0.03 0.79 0.33 -0.55 8.25 8.85 2gwrA1 ILE 152 HA 0.02 0.12 0.91 -0.75 4.18 4.48 2gwrA1 ILE 152 HB 0.03 -0.08 -0.00 -0.04 1.89 1.80 2gwrA1 ILE 152 HG12 0.01 0.07 -0.06 -0.04 1.49 1.47 2gwrA1 ILE 152 HG13 0.02 -0.02 -0.21 -0.04 1.21 0.95 2gwrA1 ILE 152 HG23 0.02 0.01 -0.25 -0.04 0.93 0.67 2gwrA1 ILE 152 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 2gwrA1 SER 153 H 0.02 0.15 0.08 -0.55 8.46 8.17 2gwrA1 SER 153 HA 0.03 0.10 0.64 -0.75 4.49 4.51 2gwrA1 SER 153 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 2gwrA1 SER 153 HB3 0.02 -0.01 0.12 -0.04 3.93 4.02 2gwrA1 LEU 154 H 0.05 0.29 0.21 -0.55 8.37 8.37 2gwrA1 LEU 154 HA 0.05 0.15 0.82 -0.75 4.35 4.61 2gwrA1 LEU 154 HB2 0.16 0.01 -0.03 -0.04 1.64 1.74 2gwrA1 LEU 154 HB3 0.09 -0.08 -0.07 -0.04 1.64 1.55 2gwrA1 LEU 154 HG 0.08 0.11 -0.40 -0.04 1.64 1.38 2gwrA1 LEU 154 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.69 2gwrA1 LEU 154 HD23 0.03 0.06 -0.15 -0.04 0.89 0.78 2gwrA1 THR 155 H 0.04 0.10 0.13 -0.55 8.28 7.99 2gwrA1 THR 155 HA -0.00 0.16 0.62 -0.75 4.39 4.41 2gwrA1 THR 155 HB -0.00 0.20 0.23 -0.04 4.32 4.70 2gwrA1 THR 155 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 2gwrA1 PRO 156 HA 0.00 0.09 0.47 -0.51 4.44 4.49 2gwrA1 PRO 156 HB2 -0.07 0.05 0.12 -0.04 2.28 2.33 2gwrA1 PRO 156 HB3 -0.08 0.06 0.13 -0.04 2.02 2.09 2gwrA1 PRO 156 HG2 -0.07 0.14 0.11 -0.04 2.03 2.17 2gwrA1 PRO 156 HG3 -0.11 0.04 0.11 -0.04 2.03 2.03 2gwrA1 PRO 156 HD2 -0.04 0.39 0.34 -0.04 3.68 4.33 2gwrA1 PRO 156 HD3 -0.04 0.09 0.25 -0.04 3.65 3.91 2gwrA1 LEU 157 H -0.08 0.20 -0.11 -0.55 8.37 7.83 2gwrA1 LEU 157 HA -0.25 0.15 0.47 -0.75 4.35 3.97 2gwrA1 LEU 157 HB2 -0.25 0.08 0.12 -0.04 1.64 1.55 2gwrA1 LEU 157 HB3 -0.18 -0.02 0.07 -0.04 1.64 1.47 2gwrA1 LEU 157 HG -0.43 -0.07 -0.29 -0.04 1.64 0.82 2gwrA1 LEU 157 HD13 -1.14 -0.00 -0.01 -0.04 0.93 -0.26 2gwrA1 LEU 157 HD23 -0.57 0.01 0.03 -0.04 0.89 0.31 2gwrA1 GLU 158 H -0.03 0.10 -0.20 -0.55 8.60 7.92 2gwrA1 GLU 158 HA -0.03 0.03 0.40 -0.75 4.29 3.94 2gwrA1 GLU 158 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 2gwrA1 GLU 158 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 2gwrA1 GLU 158 HG2 0.08 0.03 -0.06 -0.04 2.34 2.34 2gwrA1 GLU 158 HG3 0.08 -0.04 -0.00 -0.04 2.34 2.34 2gwrA1 PHE 159 H 0.13 0.53 -0.32 -0.55 8.34 8.13 2gwrA1 PHE 159 HA -0.04 -0.01 0.31 -0.75 4.62 4.13 2gwrA1 PHE 159 HB2 -0.00 0.06 -0.03 -0.04 3.15 3.14 2gwrA1 PHE 159 HB3 -0.01 0.12 0.13 -0.04 3.06 3.26 2gwrA1 PHE 159 HD2 -0.01 0.04 -0.20 -0.04 7.28 7.07 2gwrA1 PHE 159 HE2 -0.14 -0.02 -0.21 -0.04 7.38 6.97 2gwrA1 PHE 159 HZ -0.25 -0.00 -0.07 -0.04 7.32 6.96 2gwrA1 ASP 160 H 0.07 0.71 -0.06 -0.55 8.40 8.57 2gwrA1 ASP 160 HA -0.03 -0.01 0.37 -0.75 4.63 4.22 2gwrA1 ASP 160 HB2 -0.19 0.06 0.15 -0.04 2.71 2.69 2gwrA1 ASP 160 HB3 -0.14 -0.02 0.02 -0.04 2.70 2.52 2gwrA1 LEU 161 H -0.19 0.63 -0.20 -0.55 8.37 8.06 2gwrA1 LEU 161 HA -0.20 -0.01 0.46 -0.75 4.35 3.84 2gwrA1 LEU 161 HB2 -0.21 0.12 0.06 -0.04 1.64 1.57 2gwrA1 LEU 161 HB3 -0.11 0.09 0.06 -0.04 1.64 1.64 2gwrA1 LEU 161 HG -0.08 -0.03 -0.19 -0.04 1.64 1.30 2gwrA1 LEU 161 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2gwrA1 LEU 161 HD23 0.09 0.00 -0.20 -0.04 0.89 0.74 2gwrA1 LEU 162 H -0.16 0.59 -0.16 -0.55 8.37 8.09 2gwrA1 LEU 162 HA -0.13 -0.03 0.32 -0.75 4.35 3.75 2gwrA1 LEU 162 HB2 -0.12 0.03 0.05 -0.04 1.64 1.56 2gwrA1 LEU 162 HB3 -0.26 0.14 0.06 -0.04 1.64 1.54 2gwrA1 LEU 162 HG -0.15 -0.03 -0.22 -0.04 1.64 1.20 2gwrA1 LEU 162 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2gwrA1 LEU 162 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.60 2gwrA1 VAL 163 H -0.31 0.64 -0.21 -0.55 8.24 7.81 2gwrA1 VAL 163 HA -0.23 -0.01 0.28 -0.75 4.13 3.42 2gwrA1 VAL 163 HB -0.24 0.13 0.09 -0.04 2.12 2.07 2gwrA1 VAL 163 HG13 -0.10 -0.02 -0.16 -0.04 0.97 0.65 2gwrA1 VAL 163 HG23 -0.66 0.02 -0.06 -0.04 0.95 0.20 2gwrA1 ALA 164 H -0.18 0.49 -0.32 -0.55 8.40 7.84 2gwrA1 ALA 164 HA -0.09 0.02 0.30 -0.75 4.34 3.81 2gwrA1 ALA 164 HB3 -0.24 0.02 0.05 -0.04 1.41 1.20 2gwrA1 LEU 165 H -0.19 0.40 -0.26 -0.55 8.37 7.77 2gwrA1 LEU 165 HA -0.02 0.04 0.44 -0.75 4.35 4.05 2gwrA1 LEU 165 HB2 -0.08 0.16 0.10 -0.04 1.64 1.79 2gwrA1 LEU 165 HB3 0.01 -0.09 -0.07 -0.04 1.64 1.46 2gwrA1 LEU 165 HG -0.20 0.18 -0.02 -0.04 1.64 1.56 2gwrA1 LEU 165 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.65 2gwrA1 LEU 165 HD23 -0.21 -0.04 -0.15 -0.04 0.89 0.45 2gwrA1 ALA 166 H -0.08 0.54 -0.15 -0.55 8.40 8.17 2gwrA1 ALA 166 HA -0.00 0.00 0.26 -0.75 4.34 3.84 2gwrA1 ALA 166 HB3 -0.07 -0.01 -0.07 -0.04 1.41 1.23 2gwrA1 ARG 167 H -0.02 0.65 -0.16 -0.55 8.46 8.38 2gwrA1 ARG 167 HA 0.01 -0.00 0.57 -0.75 4.34 4.15 2gwrA1 ARG 167 HB2 0.03 0.11 0.04 -0.04 1.90 2.04 2gwrA1 ARG 167 HB3 0.03 -0.11 0.01 -0.04 1.80 1.70 2gwrA1 ARG 167 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 2gwrA1 ARG 167 HG3 -0.04 0.14 0.03 -0.04 1.67 1.76 2gwrA1 ARG 167 HD2 -0.02 0.02 -0.14 -0.04 3.22 3.05 2gwrA1 ARG 167 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 2gwrA1 LYS 168 H 0.12 0.43 -0.60 -0.55 8.42 7.82 2gwrA1 LYS 168 HA 0.05 0.11 0.89 -0.75 4.32 4.62 2gwrA1 LYS 168 HB2 0.33 0.11 0.19 -0.04 1.87 2.47 2gwrA1 LYS 168 HB3 0.04 -0.16 0.15 -0.04 1.79 1.78 2gwrA1 LYS 168 HG2 0.12 0.00 -0.56 -0.04 1.46 0.98 2gwrA1 LYS 168 HG3 0.23 -0.01 -0.06 -0.04 1.46 1.58 2gwrA1 LYS 168 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 2gwrA1 LYS 168 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.63 2gwrA1 LYS 168 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2gwrA1 LYS 168 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 2gwrA1 PRO 169 HA 0.08 0.16 0.34 -0.51 4.44 4.50 2gwrA1 PRO 169 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 2gwrA1 PRO 169 HB3 0.03 0.12 0.17 -0.04 2.02 2.29 2gwrA1 PRO 169 HG2 0.02 -0.09 0.06 -0.04 2.03 1.97 2gwrA1 PRO 169 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 2gwrA1 PRO 169 HD2 0.03 0.06 0.09 -0.04 3.68 3.82 2gwrA1 PRO 169 HD3 0.03 0.43 -0.13 -0.04 3.65 3.94 2gwrA1 ARG 170 H 0.02 0.05 -0.33 -0.55 8.46 7.65 2gwrA1 ARG 170 HA 0.01 0.19 0.77 -0.75 4.34 4.55 2gwrA1 ARG 170 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 2gwrA1 ARG 170 HB3 -0.01 -0.04 0.09 -0.04 1.80 1.79 2gwrA1 ARG 170 HG2 0.00 0.06 -0.05 -0.04 1.67 1.65 2gwrA1 ARG 170 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 2gwrA1 ARG 170 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2gwrA1 ARG 170 HD3 -0.00 -0.01 -0.00 -0.04 3.22 3.16 2gwrA1 GLN 171 H 0.00 0.56 -0.19 -0.55 8.47 8.29 2gwrA1 GLN 171 HA -0.15 -0.00 0.58 -0.75 4.36 4.04 2gwrA1 GLN 171 HB2 -0.20 -0.09 0.05 -0.04 2.15 1.87 2gwrA1 GLN 171 HB3 -0.34 0.20 0.14 -0.04 2.02 1.98 2gwrA1 GLN 171 HG2 -0.92 -0.02 -0.07 -0.04 2.40 1.35 2gwrA1 GLN 171 HG3 -1.13 0.03 -0.40 -0.04 2.39 0.85 2gwrA1 GLN 171 HE21 -0.17 -0.10 0.05 -0.04 6.97 6.72 2gwrA1 GLN 171 HE22 -0.33 0.31 0.06 -0.04 7.69 7.69 2gwrA1 VAL 172 H -0.13 0.10 0.16 -0.55 8.24 7.81 2gwrA1 VAL 172 HA 0.05 0.31 0.86 -0.75 4.13 4.60 2gwrA1 VAL 172 HB -0.04 -0.06 0.05 -0.04 2.12 2.03 2gwrA1 VAL 172 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 2gwrA1 VAL 172 HG23 -0.00 0.03 -0.13 -0.04 0.95 0.80 2gwrA1 PHE 173 H 0.32 0.78 0.29 -0.55 8.34 9.17 2gwrA1 PHE 173 HA 0.04 0.10 0.84 -0.75 4.62 4.86 2gwrA1 PHE 173 HB2 0.12 0.02 0.15 -0.04 3.15 3.40 2gwrA1 PHE 173 HB3 0.10 -0.03 -0.03 -0.04 3.06 3.06 2gwrA1 PHE 173 HD2 0.06 0.02 -0.06 -0.04 7.28 7.27 2gwrA1 PHE 173 HE2 0.03 0.08 -0.01 -0.04 7.38 7.44 2gwrA1 PHE 173 HZ 0.02 0.11 -0.01 -0.04 7.32 7.39 2gwrA1 THR 174 H 0.10 0.13 0.14 -0.55 8.28 8.10 2gwrA1 THR 174 HA 0.05 0.40 0.80 -0.75 4.39 4.88 2gwrA1 THR 174 HB 0.02 -0.03 0.24 -0.04 4.32 4.51 2gwrA1 THR 174 HG23 0.01 0.07 0.08 -0.04 1.22 1.34 2gwrA1 ARG 175 H 0.04 0.23 0.22 -0.55 8.46 8.39 2gwrA1 ARG 175 HA 0.13 0.15 0.48 -0.75 4.34 4.35 2gwrA1 ARG 175 HB2 0.01 -0.02 0.16 -0.04 1.90 2.01 2gwrA1 ARG 175 HB3 -0.00 0.00 0.08 -0.04 1.80 1.84 2gwrA1 ARG 175 HG2 0.22 0.02 -0.00 -0.04 1.67 1.87 2gwrA1 ARG 175 HG3 0.09 0.02 0.04 -0.04 1.67 1.77 2gwrA1 ARG 175 HD2 -0.00 0.00 0.02 -0.04 3.22 3.19 2gwrA1 ARG 175 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 2gwrA1 ASP 176 H 0.01 0.11 -0.02 -0.55 8.40 7.95 2gwrA1 ASP 176 HA -0.04 0.10 0.45 -0.75 4.63 4.39 2gwrA1 ASP 176 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2gwrA1 ASP 176 HB3 0.00 0.09 -0.03 -0.04 2.70 2.71 2gwrA1 VAL 177 H 0.08 0.00 -0.35 -0.55 8.24 7.42 2gwrA1 VAL 177 HA 0.10 0.10 0.39 -0.75 4.13 3.97 2gwrA1 VAL 177 HB 0.17 -0.02 0.13 -0.04 2.12 2.35 2gwrA1 VAL 177 HG13 0.24 0.04 -0.12 -0.04 0.97 1.09 2gwrA1 VAL 177 HG23 0.06 0.00 0.04 -0.04 0.95 1.01 2gwrA1 LEU 178 H 0.18 0.48 -0.16 -0.55 8.37 8.33 2gwrA1 LEU 178 HA 0.16 0.08 0.47 -0.75 4.35 4.31 2gwrA1 LEU 178 HB2 0.18 0.02 0.14 -0.04 1.64 1.94 2gwrA1 LEU 178 HB3 0.32 -0.01 -0.07 -0.04 1.64 1.85 2gwrA1 LEU 178 HG 0.20 -0.01 -0.04 -0.04 1.64 1.75 2gwrA1 LEU 178 HD13 0.20 -0.01 -0.11 -0.04 0.93 0.97 2gwrA1 LEU 178 HD23 -0.27 0.02 -0.04 -0.04 0.89 0.55 2gwrA1 LEU 179 H 0.08 0.57 -0.08 -0.55 8.37 8.39 2gwrA1 LEU 179 HA 0.27 0.00 0.44 -0.75 4.35 4.31 2gwrA1 LEU 179 HB2 -0.07 0.09 0.14 -0.04 1.64 1.76 2gwrA1 LEU 179 HB3 -0.13 0.01 -0.15 -0.04 1.64 1.33 2gwrA1 LEU 179 HG -0.35 -0.03 -0.02 -0.04 1.64 1.19 2gwrA1 LEU 179 HD13 -0.37 -0.01 -0.37 -0.04 0.93 0.14 2gwrA1 LEU 179 HD23 -0.79 0.01 -0.02 -0.04 0.89 0.05 2gwrA1 GLU 180 H 0.13 0.48 -0.22 -0.55 8.60 8.45 2gwrA1 GLU 180 HA 0.21 0.08 0.47 -0.75 4.29 4.29 2gwrA1 GLU 180 HB2 0.10 -0.07 0.09 -0.04 2.09 2.17 2gwrA1 GLU 180 HB3 0.11 0.02 0.16 -0.04 1.99 2.24 2gwrA1 GLU 180 HG2 0.09 -0.02 -0.25 -0.04 2.34 2.13 2gwrA1 GLU 180 HG3 0.11 0.26 0.03 -0.04 2.34 2.70 2gwrA1 GLN 181 H 0.17 0.50 -0.09 -0.55 8.47 8.51 2gwrA1 GLN 181 HA 0.10 0.07 0.26 -0.75 4.36 4.03 2gwrA1 GLN 181 HB2 0.14 -0.07 0.06 -0.04 2.15 2.24 2gwrA1 GLN 181 HB3 0.12 -0.03 0.12 -0.04 2.02 2.19 2gwrA1 GLN 181 HG2 0.03 0.05 -0.29 -0.04 2.40 2.15 2gwrA1 GLN 181 HG3 0.07 -0.01 0.01 -0.04 2.39 2.42 2gwrA1 GLN 181 HE21 0.12 0.03 -0.03 -0.04 6.97 7.04 2gwrA1 GLN 181 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 2gwrA1 VAL 182 H 0.21 0.70 0.06 -0.55 8.24 8.66 2gwrA1 VAL 182 HA -0.08 0.18 0.61 -0.75 4.13 4.08 2gwrA1 VAL 182 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2gwrA1 VAL 182 HG13 -0.65 -0.01 -0.18 -0.04 0.97 0.10 2gwrA1 VAL 182 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.72 2gwrA1 TRP 183 H 0.58 0.17 0.07 -0.55 7.97 8.24 2gwrA1 TRP 183 HA 0.02 0.16 0.61 -0.75 4.62 4.65 2gwrA1 TRP 183 HB2 0.21 0.05 0.23 -0.04 3.23 3.68 2gwrA1 TRP 183 HB3 0.29 -0.07 0.01 -0.04 3.23 3.41 2gwrA1 TRP 183 HD1 0.07 -0.03 0.05 -0.04 7.22 7.27 2gwrA1 TRP 183 HE1 -0.07 0.43 0.15 -0.04 10.20 10.67 2gwrA1 TRP 183 HE3 0.03 0.10 -0.08 -0.04 7.59 7.59 2gwrA1 TRP 183 HZ2 -0.05 0.05 -0.08 -0.04 7.44 7.32 2gwrA1 TRP 183 HZ3 -0.01 -0.05 -0.18 -0.04 7.13 6.85 2gwrA1 TRP 183 HH2 0.02 -0.03 -0.08 -0.04 7.19 7.05 2gwrA1 GLY 184 H 0.28 0.26 -0.18 -0.55 8.43 8.24 2gwrA1 GLY 184 HA2 0.09 0.23 0.23 -0.51 4.01 4.05 2gwrA1 GLY 184 HA3 0.04 0.12 0.49 -0.51 4.01 4.14 2gwrA1 TYR 185 H 0.50 0.16 -0.09 -0.55 8.29 8.31 2gwrA1 TYR 185 HA 0.03 0.06 0.63 -0.75 4.56 4.52 2gwrA1 TYR 185 HB2 0.03 -0.04 -0.03 -0.04 3.06 2.97 2gwrA1 TYR 185 HB3 0.00 -0.10 0.18 -0.04 2.98 3.02 2gwrA1 TYR 185 HD2 0.04 0.01 -0.10 -0.04 7.15 7.06 2gwrA1 TYR 185 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.74 2gwrA1 ARG 186 H 0.07 0.16 0.10 -0.55 8.46 8.24 2gwrA1 ARG 186 HA 0.08 0.24 0.67 -0.75 4.34 4.57 2gwrA1 ARG 186 HB2 0.04 -0.05 0.09 -0.04 1.90 1.94 2gwrA1 ARG 186 HB3 0.04 0.01 0.07 -0.04 1.80 1.88 2gwrA1 ARG 186 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 2gwrA1 ARG 186 HG3 0.03 0.17 -0.12 -0.04 1.67 1.71 2gwrA1 ARG 186 HD2 0.02 -0.10 0.12 -0.04 3.22 3.22 2gwrA1 ARG 186 HD3 0.01 -0.06 0.03 -0.04 3.22 3.15 2gwrA1 ALA 189 HA -0.17 -0.03 0.23 -0.75 4.34 3.62 2gwrA1 ALA 189 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.34 2gwrA1 ASP 190 H -0.34 0.23 0.08 -0.55 8.40 7.82 2gwrA1 ASP 190 HA -0.10 0.10 0.62 -0.75 4.63 4.50 2gwrA1 ASP 190 HB2 -0.02 0.07 0.08 -0.04 2.71 2.80 2gwrA1 ASP 190 HB3 -0.11 0.05 0.21 -0.04 2.70 2.81 2gwrA1 THR 191 H -0.11 0.27 0.21 -0.55 8.28 8.10 2gwrA1 THR 191 HA -0.23 0.15 0.19 -0.75 4.39 3.76 2gwrA1 THR 191 HB -0.06 -0.05 0.09 -0.04 4.32 4.26 2gwrA1 THR 191 HG23 -0.09 0.06 -0.06 -0.04 1.22 1.08 2gwrA1 ARG 192 H -0.07 0.10 -0.35 -0.55 8.46 7.59 2gwrA1 ARG 192 HA -0.03 0.07 0.62 -0.75 4.34 4.24 2gwrA1 ARG 192 HB2 -0.01 0.05 -0.10 -0.04 1.90 1.79 2gwrA1 ARG 192 HB3 -0.02 0.04 0.04 -0.04 1.80 1.81 2gwrA1 ARG 192 HG2 -0.01 0.05 0.00 -0.04 1.67 1.67 2gwrA1 ARG 192 HG3 -0.03 -0.09 0.01 -0.04 1.67 1.53 2gwrA1 ARG 192 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2gwrA1 ARG 192 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2gwrA1 LEU 193 H -0.16 0.43 -0.21 -0.55 8.37 7.89 2gwrA1 LEU 193 HA -0.01 0.08 0.43 -0.75 4.35 4.09 2gwrA1 LEU 193 HB2 -0.58 0.07 0.13 -0.04 1.64 1.22 2gwrA1 LEU 193 HB3 -0.84 0.09 -0.15 -0.04 1.64 0.70 2gwrA1 LEU 193 HG -0.09 -0.12 0.07 -0.04 1.64 1.47 2gwrA1 LEU 193 HD13 -0.60 0.02 0.06 -0.04 0.93 0.37 2gwrA1 LEU 193 HD23 0.19 0.03 -0.04 -0.04 0.89 1.03 2gwrA1 VAL 194 H -0.34 0.16 -0.31 -0.55 8.24 7.20 2gwrA1 VAL 194 HA -0.15 0.12 0.41 -0.75 4.13 3.76 2gwrA1 VAL 194 HB -0.05 0.07 0.14 -0.04 2.12 2.25 2gwrA1 VAL 194 HG13 0.14 0.00 -0.11 -0.04 0.97 0.97 2gwrA1 VAL 194 HG23 -0.40 0.03 0.01 -0.04 0.95 0.56 2gwrA1 ASN 195 H -0.01 0.28 -0.05 -0.55 8.53 8.20 2gwrA1 ASN 195 HA 0.09 0.03 0.37 -0.75 4.76 4.50 2gwrA1 ASN 195 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 2gwrA1 ASN 195 HB3 0.05 0.01 0.00 -0.04 2.79 2.81 2gwrA1 ASN 195 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 2gwrA1 ASN 195 HD22 0.00 -0.07 0.03 -0.04 7.74 7.66 2gwrA1 VAL 196 H -0.03 0.61 -0.25 -0.55 8.24 8.02 2gwrA1 VAL 196 HA -0.06 -0.01 0.30 -0.75 4.13 3.60 2gwrA1 VAL 196 HB -0.13 0.12 0.08 -0.04 2.12 2.15 2gwrA1 VAL 196 HG13 -0.36 -0.03 -0.41 -0.04 0.97 0.13 2gwrA1 VAL 196 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.81 2gwrA1 HIS 197 H 0.13 0.45 -0.22 -0.55 8.41 8.22 2gwrA1 HIS 197 HA 0.09 0.09 0.55 -0.75 4.63 4.59 2gwrA1 HIS 197 HB2 0.47 0.08 0.09 -0.04 3.26 3.86 2gwrA1 HIS 197 HB3 0.21 -0.05 -0.04 -0.04 3.20 3.28 2gwrA1 HIS 197 HD2 0.34 0.08 0.05 -0.04 6.97 7.39 2gwrA1 HIS 197 HE1 0.11 0.06 -0.26 -0.04 7.75 7.61 2gwrA1 VAL 198 H 0.06 0.64 -0.09 -0.55 8.24 8.31 2gwrA1 VAL 198 HA -0.08 0.03 0.55 -0.75 4.13 3.89 2gwrA1 VAL 198 HB -0.20 0.10 0.11 -0.04 2.12 2.09 2gwrA1 VAL 198 HG13 -0.38 -0.02 -0.21 -0.04 0.97 0.32 2gwrA1 VAL 198 HG23 -0.59 0.03 -0.04 -0.04 0.95 0.32 2gwrA1 GLN 199 H -0.02 0.56 -0.20 -0.55 8.47 8.26 2gwrA1 GLN 199 HA -0.01 0.00 0.35 -0.75 4.36 3.95 2gwrA1 GLN 199 HB2 0.00 -0.05 0.09 -0.04 2.15 2.15 2gwrA1 GLN 199 HB3 -0.02 0.17 0.16 -0.04 2.02 2.29 2gwrA1 GLN 199 HG2 -0.01 0.05 -0.26 -0.04 2.40 2.15 2gwrA1 GLN 199 HG3 0.00 -0.04 0.02 -0.04 2.39 2.33 2gwrA1 GLN 199 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 2gwrA1 GLN 199 HE22 -0.00 0.03 -0.05 -0.04 7.69 7.62 2gwrA1 ARG 200 H -0.00 0.42 -0.17 -0.55 8.46 8.16 2gwrA1 ARG 200 HA 0.01 0.03 0.40 -0.75 4.34 4.02 2gwrA1 ARG 200 HB2 0.08 0.02 0.15 -0.04 1.90 2.12 2gwrA1 ARG 200 HB3 0.06 -0.02 0.01 -0.04 1.80 1.81 2gwrA1 ARG 200 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.67 2gwrA1 ARG 200 HG3 -0.06 0.06 0.08 -0.04 1.67 1.71 2gwrA1 ARG 200 HD2 -0.06 0.16 -0.02 -0.04 3.22 3.26 2gwrA1 ARG 200 HD3 -0.22 -0.05 -0.10 -0.04 3.22 2.80 2gwrA1 LEU 201 H 0.03 0.60 -0.22 -0.55 8.37 8.24 2gwrA1 LEU 201 HA 0.02 0.02 0.45 -0.75 4.35 4.09 2gwrA1 LEU 201 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 2gwrA1 LEU 201 HB3 -0.02 0.07 0.21 -0.04 1.64 1.86 2gwrA1 LEU 201 HG -0.03 -0.07 -0.23 -0.04 1.64 1.28 2gwrA1 LEU 201 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 2gwrA1 LEU 201 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2gwrA1 ARG 202 H -0.01 0.72 -0.08 -0.55 8.46 8.54 2gwrA1 ARG 202 HA -0.01 -0.11 0.31 -0.75 4.34 3.78 2gwrA1 ARG 202 HB2 -0.00 0.13 0.19 -0.04 1.90 2.17 2gwrA1 ARG 202 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 2gwrA1 ARG 202 HG2 -0.01 -0.15 0.05 -0.04 1.67 1.52 2gwrA1 ARG 202 HG3 -0.04 0.13 0.04 -0.04 1.67 1.76 2gwrA1 ARG 202 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.05 2gwrA1 ARG 202 HD3 0.02 0.08 0.03 -0.04 3.22 3.31 2gwrA1 ALA 203 H 0.00 0.63 -0.18 -0.55 8.40 8.31 2gwrA1 ALA 203 HA 0.01 -0.07 0.32 -0.75 4.34 3.84 2gwrA1 ALA 203 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2gwrA1 LYS 204 H 0.01 0.32 -0.50 -0.55 8.42 7.70 2gwrA1 LYS 204 HA 0.01 0.15 0.93 -0.75 4.32 4.66 2gwrA1 LYS 204 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 2gwrA1 LYS 204 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 2gwrA1 LYS 204 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 2gwrA1 LYS 204 HG3 0.02 -0.05 -0.08 -0.04 1.46 1.31 2gwrA1 LYS 204 HD2 0.03 -0.05 0.04 -0.04 1.69 1.68 2gwrA1 LYS 204 HD3 0.03 0.31 0.17 -0.04 1.68 2.14 2gwrA1 LYS 204 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2gwrA1 LYS 204 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2gwrA1 VAL 205 H 0.00 0.41 0.10 -0.55 8.24 8.21 2gwrA1 VAL 205 HA 0.00 0.23 0.69 -0.75 4.13 4.30 2gwrA1 VAL 205 HB -0.01 -0.09 0.01 -0.04 2.12 2.00 2gwrA1 VAL 205 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 2gwrA1 VAL 205 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 2gwrA1 GLU 206 H 0.00 0.59 -0.05 -0.55 8.60 8.60 2gwrA1 GLU 206 HA 0.00 -0.03 0.71 -0.75 4.29 4.22 2gwrA1 GLU 206 HB2 0.01 0.16 -0.19 -0.04 2.09 2.03 2gwrA1 GLU 206 HB3 0.01 -0.11 -0.34 -0.04 1.99 1.51 2gwrA1 GLU 206 HG2 0.00 0.05 0.05 -0.04 2.34 2.40 2gwrA1 GLU 206 HG3 0.01 0.07 -0.01 -0.04 2.34 2.36 2gwrA1 LYS 207 H 0.01 0.07 0.11 -0.55 8.42 8.05 2gwrA1 LYS 207 HA 0.01 0.14 0.49 -0.75 4.32 4.21 2gwrA1 LYS 207 HB2 0.01 -0.08 0.15 -0.04 1.87 1.91 2gwrA1 LYS 207 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 2gwrA1 LYS 207 HG2 0.01 0.05 0.04 -0.04 1.46 1.51 2gwrA1 LYS 207 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 2gwrA1 LYS 207 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2gwrA1 LYS 207 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 2gwrA1 LYS 207 HE2 0.00 0.03 0.04 -0.04 2.99 3.03 2gwrA1 LYS 207 HE3 0.01 -0.04 0.06 -0.04 2.99 2.98 2gwrA1 ASP 208 H 0.01 0.07 -0.15 -0.55 8.40 7.79 2gwrA1 ASP 208 HA 0.01 0.31 0.77 -0.75 4.63 4.96 2gwrA1 ASP 208 HB2 0.01 0.06 -0.08 -0.04 2.71 2.66 2gwrA1 ASP 208 HB3 0.01 0.06 0.13 -0.04 2.70 2.85 2gwrA1 PRO 209 HA 0.01 0.03 0.14 -0.51 4.44 4.11 2gwrA1 PRO 209 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.16 2gwrA1 PRO 209 HB3 0.01 0.01 -0.15 -0.04 2.02 1.85 2gwrA1 PRO 209 HG2 0.01 0.05 0.02 -0.04 2.03 2.06 2gwrA1 PRO 209 HG3 0.01 0.28 -0.09 -0.04 2.03 2.19 2gwrA1 PRO 209 HD2 0.01 0.03 0.10 -0.04 3.68 3.77 2gwrA1 PRO 209 HD3 0.01 0.41 -0.22 -0.04 3.65 3.81 2gwrA1 GLU 210 H 0.01 0.05 -0.48 -0.55 8.60 7.63 2gwrA1 GLU 210 HA 0.02 0.09 0.49 -0.75 4.29 4.13 2gwrA1 GLU 210 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.01 2gwrA1 GLU 210 HB3 0.01 -0.01 0.01 -0.04 1.99 1.96 2gwrA1 GLU 210 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 2gwrA1 GLU 210 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 2gwrA1 ASN 211 H 0.01 0.27 -0.26 -0.55 8.53 8.01 2gwrA1 ASN 211 HA 0.02 0.20 0.81 -0.75 4.76 5.03 2gwrA1 ASN 211 HB2 0.01 -0.06 0.13 -0.04 2.88 2.93 2gwrA1 ASN 211 HB3 0.01 0.02 0.08 -0.04 2.79 2.86 2gwrA1 ASN 211 HD21 0.01 -0.01 -0.13 -0.04 7.03 6.86 2gwrA1 ASN 211 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 2gwrA1 PRO 212 HA 0.02 -0.08 0.24 -0.51 4.44 4.11 2gwrA1 PRO 212 HB2 0.04 0.02 -0.02 -0.04 2.28 2.29 2gwrA1 PRO 212 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2gwrA1 PRO 212 HG2 0.05 -0.03 0.07 -0.04 2.03 2.08 2gwrA1 PRO 212 HG3 0.03 0.17 0.02 -0.04 2.03 2.21 2gwrA1 PRO 212 HD2 0.03 0.04 0.09 -0.04 3.68 3.79 2gwrA1 PRO 212 HD3 0.03 0.26 -0.47 -0.04 3.65 3.43 2gwrA1 THR 213 H 0.01 -0.02 0.21 -0.55 8.28 7.93 2gwrA1 THR 213 HA 0.02 0.26 0.78 -0.75 4.39 4.70 2gwrA1 THR 213 HB 0.01 0.04 0.15 -0.04 4.32 4.48 2gwrA1 THR 213 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2gwrA1 VAL 214 H 0.01 -0.05 0.09 -0.55 8.24 7.74 2gwrA1 VAL 214 HA 0.01 0.16 0.53 -0.75 4.13 4.07 2gwrA1 VAL 214 HB -0.00 -0.06 0.00 -0.04 2.12 2.03 2gwrA1 VAL 214 HG13 -0.02 0.03 -0.17 -0.04 0.97 0.77 2gwrA1 VAL 214 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2gwrA1 VAL 215 H 0.01 0.04 -0.00 -0.55 8.24 7.74 2gwrA1 VAL 215 HA 0.03 0.28 0.89 -0.75 4.13 4.58 2gwrA1 VAL 215 HB -0.01 -0.04 0.06 -0.04 2.12 2.08 2gwrA1 VAL 215 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.71 2gwrA1 VAL 215 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.68 2gwrA1 LEU 216 H 0.10 0.84 0.13 -0.55 8.37 8.89 2gwrA1 LEU 216 HA 0.09 0.13 0.72 -0.75 4.35 4.54 2gwrA1 LEU 216 HB2 0.08 0.02 -0.16 -0.04 1.64 1.54 2gwrA1 LEU 216 HB3 0.06 0.03 -0.14 -0.04 1.64 1.54 2gwrA1 LEU 216 HG 0.05 0.05 -0.46 -0.04 1.64 1.24 2gwrA1 LEU 216 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 2gwrA1 LEU 216 HD23 0.04 -0.01 -0.40 -0.04 0.89 0.47 2gwrA1 THR 217 H 0.11 0.18 0.14 -0.55 8.28 8.16 2gwrA1 THR 217 HA 0.01 0.17 0.78 -0.75 4.39 4.60 2gwrA1 THR 217 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 2gwrA1 THR 217 HG23 -0.10 -0.03 -0.19 -0.04 1.22 0.86 2gwrA1 VAL 218 H -0.11 0.75 0.23 -0.55 8.24 8.56 2gwrA1 VAL 218 HA -0.02 0.17 0.82 -0.75 4.13 4.35 2gwrA1 VAL 218 HB -0.04 -0.16 -0.02 -0.04 2.12 1.86 2gwrA1 VAL 218 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 2gwrA1 VAL 218 HG23 0.02 0.04 -0.23 -0.04 0.95 0.73 2gwrA1 ARG 219 H -0.03 0.20 -0.02 -0.55 8.46 8.06 2gwrA1 ARG 219 HA -0.07 0.01 0.29 -0.75 4.34 3.82 2gwrA1 ARG 219 HB2 -0.02 0.02 0.11 -0.04 1.90 1.96 2gwrA1 ARG 219 HB3 -0.03 0.01 -0.00 -0.04 1.80 1.74 2gwrA1 ARG 219 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.61 2gwrA1 ARG 219 HG3 -0.01 0.07 0.03 -0.04 1.67 1.72 2gwrA1 ARG 219 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2gwrA1 ARG 219 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.15 2gwrA1 GLY 220 H -0.06 0.11 0.15 -0.55 8.43 8.08 2gwrA1 GLY 220 HA2 -0.04 -0.03 0.37 -0.51 4.01 3.80 2gwrA1 GLY 220 HA3 -0.03 0.13 0.45 -0.51 4.01 4.05 2gwrA1 VAL 221 H -0.08 0.48 -0.39 -0.55 8.24 7.71 2gwrA1 VAL 221 HA -0.04 0.19 1.09 -0.75 4.13 4.62 2gwrA1 VAL 221 HB -0.03 -0.05 -0.07 -0.04 2.12 1.93 2gwrA1 VAL 221 HG13 -0.03 0.05 -0.23 -0.04 0.97 0.73 2gwrA1 VAL 221 HG23 -0.04 0.07 -0.14 -0.04 0.95 0.80 2gwrA1 GLY 222 H -0.13 0.56 0.20 -0.55 8.43 8.52 2gwrA1 GLY 222 HA2 -0.26 -0.09 0.40 -0.51 4.01 3.55 2gwrA1 GLY 222 HA3 -0.03 0.30 0.52 -0.51 4.01 4.29 2gwrA1 TYR 223 H 0.18 0.62 0.33 -0.55 8.29 8.87 2gwrA1 TYR 223 HA 0.06 0.26 1.08 -0.75 4.56 5.21 2gwrA1 TYR 223 HB2 0.09 -0.02 -0.01 -0.04 3.06 3.07 2gwrA1 TYR 223 HB3 0.06 0.08 -0.02 -0.04 2.98 3.06 2gwrA1 TYR 223 HD2 0.05 0.06 -0.24 -0.04 7.15 6.98 2gwrA1 TYR 223 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.66 2gwrA1 LYS 224 H 0.20 0.62 0.32 -0.55 8.42 9.01 2gwrA1 LYS 224 HA 0.29 0.17 0.71 -0.75 4.32 4.73 2gwrA1 LYS 224 HB2 0.11 0.22 0.04 -0.04 1.87 2.20 2gwrA1 LYS 224 HB3 0.11 -0.16 -0.22 -0.04 1.79 1.48 2gwrA1 LYS 224 HG2 0.08 -0.15 -0.22 -0.04 1.46 1.13 2gwrA1 LYS 224 HG3 0.08 0.22 -0.41 -0.04 1.46 1.30 2gwrA1 LYS 224 HD2 0.03 -0.14 -0.18 -0.04 1.69 1.36 2gwrA1 LYS 224 HD3 0.04 -0.05 -0.15 -0.04 1.68 1.48 2gwrA1 LYS 224 HE2 0.04 0.07 -0.30 -0.04 2.99 2.76 2gwrA1 LYS 224 HE3 0.02 -0.12 -0.13 -0.04 2.99 2.72 2gwrA1 ALA 225 H 0.14 0.27 0.17 -0.55 8.40 8.44 2gwrA1 ALA 225 HA 0.05 0.03 0.54 -0.75 4.34 4.20 2gwrA1 ALA 225 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 2gwrA1 GLY 226 H 0.03 0.58 0.27 -0.55 8.43 8.77 2gwrA1 GLY 226 HA2 0.03 -0.01 0.40 -0.51 4.01 3.92 2gwrA1 GLY 226 HA3 0.02 0.39 0.37 -0.51 4.01 4.29 2gwrA1 PRO 227 HA 0.01 0.10 0.35 -0.51 4.44 4.40 2gwrA1 PRO 227 HB2 0.01 -0.01 0.16 -0.04 2.28 2.41 2gwrA1 PRO 227 HB3 0.01 -0.01 0.11 -0.04 2.02 2.08 2gwrA1 PRO 227 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 2gwrA1 PRO 227 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 2gwrA1 PRO 227 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 2gwrA1 PRO 227 HD3 0.02 0.10 0.23 -0.04 3.65 3.97 2gwrA1 PRO 228 HA 0.00 0.11 0.54 -0.51 4.44 4.58 2gwrA1 PRO 228 HB2 0.00 -0.02 0.11 -0.04 2.28 2.33 2gwrA1 PRO 228 HB3 0.00 0.09 0.03 -0.04 2.02 2.11 2gwrA1 PRO 228 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 2gwrA1 PRO 228 HG3 0.01 0.07 0.16 -0.04 2.03 2.23 2gwrA1 PRO 228 HD2 0.01 0.00 0.19 -0.04 3.68 3.84 2gwrA1 PRO 228 HD3 0.02 0.35 0.28 -0.04 3.65 4.25