============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 2 0.840 30.345 2.490 32.839 -99.200 -91.000 TYR 6 0.840 14.408 1.967 29.659 -99.200 -91.000 PHE 7 1.000 9.823 3.711 32.538 -99.200 -91.000 TRP 27 1.040 24.465 -2.897 33.233 -99.200 -91.000 TRP6 27 1.020 25.352 -4.569 31.821 -99.200 -91.000 TRP 37 1.040 7.375 7.406 34.594 -99.200 -91.000 TRP6 37 1.020 9.492 8.461 34.615 -99.200 -91.000 TYR 48 0.840 16.316 17.027 27.749 -99.200 -91.000 PHE 54 1.000 25.509 5.002 31.728 -99.200 -91.000 TYR 62 0.840 18.469 12.647 33.212 -99.200 -91.000 HIS 70 0.900 30.202 9.224 28.936 -99.200 -91.000 TYR 78 0.840 31.499 8.825 18.445 -99.200 -91.000 TYR 102 0.840 9.855 -1.610 17.251 -99.200 -91.000 TYR 107 0.840 5.430 1.939 23.460 -99.200 -91.000 TYR 110 0.840 1.559 -4.796 16.897 -99.200 -91.000 TYR 117 0.840 7.381 -0.232 10.978 -99.200 -91.000 PHE 128 1.000 20.057 1.461 8.654 -99.200 -91.000 PHE 141 1.000 33.133 -5.256 13.786 -99.200 -91.000 PHE 149 1.000 27.905 5.716 18.761 -99.200 -91.000 TYR 152 0.840 28.168 -3.221 20.819 -99.200 -91.000 HIS 161 0.900 12.472 -2.857 12.797 -99.200 -91.000 PHE 172 1.000 16.894 -5.726 2.795 -99.200 -91.000 TYR 178 0.840 25.942 -5.582 11.263 -99.200 -91.000 PHE 191 1.000 22.930 -8.436 27.906 -99.200 -91.000 TYR 197 0.840 18.257 -9.440 24.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6gssA1 PRO 2 HA -0.38 -0.03 0.18 -0.51 4.44 3.70 6gssA1 PRO 2 HB2 -0.14 -0.08 0.18 -0.04 2.28 2.21 6gssA1 PRO 2 HB3 -0.13 -0.01 0.07 -0.04 2.02 1.91 6gssA1 PRO 2 HG2 -0.05 0.09 -0.17 -0.04 2.03 1.86 6gssA1 PRO 2 HG3 -0.05 -0.01 -0.04 -0.04 2.03 1.88 6gssA1 PRO 2 HD2 -0.07 -0.01 -0.10 -0.04 3.68 3.46 6gssA1 PRO 2 HD3 -0.07 -0.01 -0.01 -0.04 3.65 3.52 6gssA1 TYR 3 H -0.06 0.21 0.20 -0.55 8.29 8.08 6gssA1 TYR 3 HA -0.29 0.49 1.08 -0.75 4.56 5.08 6gssA1 TYR 3 HB2 0.17 0.03 0.17 -0.04 3.06 3.40 6gssA1 TYR 3 HB3 -0.05 -0.03 0.02 -0.04 2.98 2.88 6gssA1 TYR 3 HD2 0.05 0.18 0.02 -0.04 7.15 7.36 6gssA1 TYR 3 HE2 0.12 -0.00 -0.04 -0.04 6.85 6.88 6gssA1 THR 4 H -0.45 0.45 0.36 -0.55 8.28 8.09 6gssA1 THR 4 HA 0.09 0.24 0.94 -0.75 4.39 4.91 6gssA1 THR 4 HB -0.12 -0.06 0.09 -0.04 4.32 4.19 6gssA1 THR 4 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.95 6gssA1 VAL 5 H 0.20 0.65 0.31 -0.55 8.24 8.86 6gssA1 VAL 5 HA 0.13 0.26 1.15 -0.75 4.13 4.92 6gssA1 VAL 5 HB 0.17 -0.01 0.06 -0.04 2.12 2.30 6gssA1 VAL 5 HG13 0.17 0.02 -0.13 -0.04 0.97 0.99 6gssA1 VAL 5 HG23 0.12 -0.01 -0.16 -0.04 0.95 0.85 6gssA1 VAL 6 H 0.05 0.76 0.34 -0.55 8.24 8.84 6gssA1 VAL 6 HA 0.05 0.31 0.98 -0.75 4.13 4.72 6gssA1 VAL 6 HB 0.02 -0.12 0.21 -0.04 2.12 2.19 6gssA1 VAL 6 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.84 6gssA1 VAL 6 HG23 0.01 0.02 -0.15 -0.04 0.95 0.79 6gssA1 TYR 7 H 0.04 0.64 0.30 -0.55 8.29 8.73 6gssA1 TYR 7 HA -0.39 -0.02 0.58 -0.75 4.56 3.97 6gssA1 TYR 7 HB2 -0.04 -0.01 -0.41 -0.04 3.06 2.55 6gssA1 TYR 7 HB3 -0.01 0.14 -0.09 -0.04 2.98 2.98 6gssA1 TYR 7 HD2 -0.07 0.11 0.04 -0.04 7.15 7.19 6gssA1 TYR 7 HE2 0.06 0.12 -0.31 -0.04 6.85 6.68 6gssA1 PHE 8 H -1.27 0.04 0.14 -0.55 8.34 6.70 6gssA1 PHE 8 HA -0.22 0.40 0.66 -0.75 4.62 4.71 6gssA1 PHE 8 HB2 -0.68 -0.07 0.02 -0.04 3.15 2.38 6gssA1 PHE 8 HB3 -0.31 0.07 0.08 -0.04 3.06 2.86 6gssA1 PHE 8 HD2 -0.56 0.08 -0.03 -0.04 7.28 6.72 6gssA1 PHE 8 HE2 -0.66 -0.01 -0.06 -0.04 7.38 6.61 6gssA1 PHE 8 HZ -2.52 0.04 -0.03 -0.04 7.32 4.77 6gssA1 PRO 9 HA 0.06 0.17 0.51 -0.51 4.44 4.67 6gssA1 PRO 9 HB2 0.02 0.09 0.22 -0.04 2.28 2.57 6gssA1 PRO 9 HB3 0.04 -0.01 0.09 -0.04 2.02 2.09 6gssA1 PRO 9 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 6gssA1 PRO 9 HG3 0.03 -0.04 0.10 -0.04 2.03 2.07 6gssA1 PRO 9 HD2 0.10 0.02 0.24 -0.04 3.68 4.00 6gssA1 PRO 9 HD3 0.07 0.17 0.13 -0.04 3.65 3.97 6gssA1 VAL 10 H 0.06 0.60 -0.23 -0.55 8.24 8.12 6gssA1 VAL 10 HA 0.03 0.31 0.68 -0.75 4.13 4.39 6gssA1 VAL 10 HB 0.05 0.06 -0.31 -0.04 2.12 1.88 6gssA1 VAL 10 HG13 -0.03 -0.03 -0.44 -0.04 0.97 0.43 6gssA1 VAL 10 HG23 0.02 -0.06 -0.34 -0.04 0.95 0.53 6gssA1 ARG 11 H 0.04 0.66 0.16 -0.55 8.46 8.77 6gssA1 ARG 11 HA 0.12 0.08 0.55 -0.75 4.34 4.33 6gssA1 ARG 11 HB2 0.01 -0.02 0.26 -0.04 1.90 2.11 6gssA1 ARG 11 HB3 0.03 -0.12 0.06 -0.04 1.80 1.73 6gssA1 ARG 11 HG2 -0.18 0.01 -0.05 -0.04 1.67 1.41 6gssA1 ARG 11 HG3 -0.12 0.17 -0.25 -0.04 1.67 1.43 6gssA1 ARG 11 HD2 -0.19 -0.13 -0.04 -0.04 3.22 2.82 6gssA1 ARG 11 HD3 -0.58 -0.09 -0.04 -0.04 3.22 2.46 6gssA1 GLY 12 H 0.13 0.70 0.25 -0.55 8.43 8.96 6gssA1 GLY 12 HA2 0.18 0.10 0.38 -0.51 4.01 4.15 6gssA1 GLY 12 HA3 0.31 -0.07 0.34 -0.51 4.01 4.08 6gssA1 ARG 13 H 0.23 0.15 0.18 -0.55 8.46 8.47 6gssA1 ARG 13 HA 0.00 0.11 0.54 -0.75 4.34 4.24 6gssA1 ARG 13 HB2 -0.02 0.06 0.17 -0.04 1.90 2.08 6gssA1 ARG 13 HB3 -0.07 -0.09 0.22 -0.04 1.80 1.82 6gssA1 ARG 13 HG2 0.05 0.02 0.05 -0.04 1.67 1.74 6gssA1 ARG 13 HG3 0.12 0.00 0.05 -0.04 1.67 1.80 6gssA1 ARG 13 HD2 0.10 0.09 0.09 -0.04 3.22 3.46 6gssA1 ARG 13 HD3 0.03 -0.14 0.10 -0.04 3.22 3.18 6gssA1 CYS 14 H -0.14 0.60 -0.19 -0.55 8.50 8.23 6gssA1 CYS 14 HA -0.26 0.10 0.93 -0.75 4.58 4.60 6gssA1 CYS 14 HB2 -0.26 0.25 0.06 -0.04 2.97 2.98 6gssA1 CYS 14 HB3 -0.14 -0.01 0.03 -0.04 2.97 2.80 6gssA1 ALA 15 H 0.02 0.40 -0.19 -0.55 8.40 8.08 6gssA1 ALA 15 HA 0.17 0.11 0.31 -0.75 4.34 4.18 6gssA1 ALA 15 HB3 0.14 0.02 0.01 -0.04 1.41 1.53 6gssA1 ALA 16 H -0.01 0.16 -0.24 -0.55 8.40 7.76 6gssA1 ALA 16 HA 0.02 0.13 0.26 -0.75 4.34 3.99 6gssA1 ALA 16 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.27 6gssA1 LEU 17 H -0.17 0.17 -0.27 -0.55 8.37 7.54 6gssA1 LEU 17 HA -0.34 0.03 0.39 -0.75 4.35 3.67 6gssA1 LEU 17 HB2 -0.46 0.01 -0.02 -0.04 1.64 1.13 6gssA1 LEU 17 HB3 -0.31 -0.04 0.02 -0.04 1.64 1.27 6gssA1 LEU 17 HG -0.27 0.18 0.08 -0.04 1.64 1.60 6gssA1 LEU 17 HD13 -0.39 0.01 -0.23 -0.04 0.93 0.27 6gssA1 LEU 17 HD23 -0.32 -0.01 -0.00 -0.04 0.89 0.52 6gssA1 ARG 18 H -0.22 0.54 -0.31 -0.55 8.46 7.91 6gssA1 ARG 18 HA -0.94 0.02 0.41 -0.75 4.34 3.07 6gssA1 ARG 18 HB2 0.09 0.14 0.09 -0.04 1.90 2.18 6gssA1 ARG 18 HB3 0.11 -0.02 -0.08 -0.04 1.80 1.77 6gssA1 ARG 18 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.49 6gssA1 ARG 18 HG3 -0.15 0.01 -0.04 -0.04 1.67 1.45 6gssA1 ARG 18 HD2 0.19 -0.01 -0.25 -0.04 3.22 3.11 6gssA1 ARG 18 HD3 0.46 0.03 -0.12 -0.04 3.22 3.55 6gssA1 MET 19 H -0.17 0.56 -0.10 -0.55 8.47 8.21 6gssA1 MET 19 HA -0.40 0.05 0.38 -0.75 4.52 3.80 6gssA1 MET 19 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 6gssA1 MET 19 HB3 0.06 -0.04 0.00 -0.04 2.03 2.01 6gssA1 MET 19 HG2 0.22 -0.00 -0.02 -0.04 2.63 2.79 6gssA1 MET 19 HG3 0.16 0.35 0.02 -0.04 2.56 3.04 6gssA1 MET 19 HE3 0.10 -0.06 -0.10 -0.04 2.10 2.00 6gssA1 LEU 20 H -0.53 0.46 -0.30 -0.55 8.37 7.46 6gssA1 LEU 20 HA -1.68 -0.00 0.32 -0.75 4.35 2.24 6gssA1 LEU 20 HB2 -0.68 0.01 0.07 -0.04 1.64 1.00 6gssA1 LEU 20 HB3 -0.54 0.13 0.10 -0.04 1.64 1.29 6gssA1 LEU 20 HG -0.61 -0.03 -0.09 -0.04 1.64 0.88 6gssA1 LEU 20 HD13 -0.14 -0.03 -0.05 -0.04 0.93 0.67 6gssA1 LEU 20 HD23 -0.33 0.01 -0.32 -0.04 0.89 0.21 6gssA1 LEU 21 H -0.64 0.54 -0.15 -0.55 8.37 7.57 6gssA1 LEU 21 HA -0.30 0.00 0.30 -0.75 4.35 3.60 6gssA1 LEU 21 HB2 -1.38 0.08 0.09 -0.04 1.64 0.38 6gssA1 LEU 21 HB3 -0.43 0.03 -0.17 -0.04 1.64 1.03 6gssA1 LEU 21 HG -0.63 0.09 0.01 -0.04 1.64 1.08 6gssA1 LEU 21 HD13 -0.78 -0.02 -0.17 -0.04 0.93 -0.08 6gssA1 LEU 21 HD23 -0.39 -0.01 -0.11 -0.04 0.89 0.34 6gssA1 ALA 22 H -0.55 0.65 -0.19 -0.55 8.40 7.77 6gssA1 ALA 22 HA 0.17 0.07 0.34 -0.75 4.34 4.17 6gssA1 ALA 22 HB3 -0.44 0.01 0.06 -0.04 1.41 1.00 6gssA1 ASP 23 H -0.23 0.69 -0.15 -0.55 8.40 8.17 6gssA1 ASP 23 HA 0.02 -0.10 0.30 -0.75 4.63 4.09 6gssA1 ASP 23 HB2 0.05 0.08 0.10 -0.04 2.71 2.89 6gssA1 ASP 23 HB3 -0.01 0.05 0.04 -0.04 2.70 2.74 6gssA1 GLN 24 H -0.13 0.51 -0.33 -0.55 8.47 7.97 6gssA1 GLN 24 HA 0.00 0.08 0.66 -0.75 4.36 4.34 6gssA1 GLN 24 HB2 -0.10 0.04 0.04 -0.04 2.15 2.08 6gssA1 GLN 24 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 6gssA1 GLN 24 HG2 -0.13 0.09 -0.04 -0.04 2.40 2.27 6gssA1 GLN 24 HG3 -0.09 -0.09 -0.08 -0.04 2.39 2.09 6gssA1 GLN 24 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.86 6gssA1 GLN 24 HE22 0.17 -0.06 -0.16 -0.04 7.69 7.60 6gssA1 GLY 25 H 0.02 0.39 -0.59 -0.55 8.43 7.70 6gssA1 GLY 25 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 6gssA1 GLY 25 HA3 0.04 -0.04 0.33 -0.51 4.01 3.84 6gssA1 GLN 26 H 0.09 0.65 -0.09 -0.55 8.47 8.58 6gssA1 GLN 26 HA 0.15 0.12 0.78 -0.75 4.36 4.66 6gssA1 GLN 26 HB2 0.11 -0.08 -0.02 -0.04 2.15 2.12 6gssA1 GLN 26 HB3 0.34 -0.02 -0.01 -0.04 2.02 2.28 6gssA1 GLN 26 HG2 0.03 0.07 -0.20 -0.04 2.40 2.25 6gssA1 GLN 26 HG3 0.06 -0.09 -0.06 -0.04 2.39 2.25 6gssA1 GLN 26 HE21 0.06 -0.07 -0.03 -0.04 6.97 6.89 6gssA1 GLN 26 HE22 0.04 0.22 -0.07 -0.04 7.69 7.84 6gssA1 SER 27 H 0.21 0.13 0.17 -0.55 8.46 8.42 6gssA1 SER 27 HA 0.13 0.15 0.70 -0.75 4.49 4.72 6gssA1 SER 27 HB2 0.07 0.00 0.13 -0.04 3.95 4.11 6gssA1 SER 27 HB3 0.06 -0.03 -0.05 -0.04 3.93 3.87 6gssA1 TRP 28 H -0.09 0.31 0.18 -0.55 7.97 7.82 6gssA1 TRP 28 HA 0.09 0.16 0.65 -0.75 4.62 4.76 6gssA1 TRP 28 HB2 0.13 -0.03 -0.12 -0.04 3.23 3.16 6gssA1 TRP 28 HB3 0.16 0.04 -0.36 -0.04 3.23 3.02 6gssA1 TRP 28 HD1 0.07 0.06 -0.44 -0.04 7.22 6.86 6gssA1 TRP 28 HE1 0.08 -0.00 -0.17 -0.04 10.20 10.07 6gssA1 TRP 28 HE3 0.01 0.03 -0.43 -0.04 7.59 7.16 6gssA1 TRP 28 HZ2 0.10 -0.00 -0.09 -0.04 7.44 7.41 6gssA1 TRP 28 HZ3 -0.14 0.13 -0.24 -0.04 7.13 6.83 6gssA1 TRP 28 HH2 -0.46 0.01 -0.04 -0.04 7.19 6.66 6gssA1 LYS 29 H 0.22 0.62 0.32 -0.55 8.42 9.02 6gssA1 LYS 29 HA -0.06 0.13 0.89 -0.75 4.32 4.52 6gssA1 LYS 29 HB2 -0.00 0.01 0.03 -0.04 1.87 1.86 6gssA1 LYS 29 HB3 0.04 0.09 0.19 -0.04 1.79 2.06 6gssA1 LYS 29 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 6gssA1 LYS 29 HG3 0.04 -0.02 -0.53 -0.04 1.46 0.91 6gssA1 LYS 29 HD2 -0.01 -0.05 0.10 -0.04 1.69 1.68 6gssA1 LYS 29 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 6gssA1 LYS 29 HE2 0.02 0.27 -0.02 -0.04 2.99 3.22 6gssA1 LYS 29 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 6gssA1 GLU 30 H 0.01 0.19 0.17 -0.55 8.60 8.42 6gssA1 GLU 30 HA 0.21 0.22 0.92 -0.75 4.29 4.89 6gssA1 GLU 30 HB2 0.06 -0.02 0.13 -0.04 2.09 2.22 6gssA1 GLU 30 HB3 0.14 0.03 -0.06 -0.04 1.99 2.05 6gssA1 GLU 30 HG2 0.20 -0.04 -0.22 -0.04 2.34 2.23 6gssA1 GLU 30 HG3 0.17 0.03 -0.05 -0.04 2.34 2.44 6gssA1 GLU 31 H 0.10 0.79 0.30 -0.55 8.60 9.25 6gssA1 GLU 31 HA 0.04 0.13 0.85 -0.75 4.29 4.55 6gssA1 GLU 31 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 6gssA1 GLU 31 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 6gssA1 GLU 31 HG2 0.03 0.02 -0.31 -0.04 2.34 2.04 6gssA1 GLU 31 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.15 6gssA1 VAL 32 H 0.04 0.17 0.01 -0.55 8.24 7.91 6gssA1 VAL 32 HA 0.04 0.29 0.70 -0.75 4.13 4.41 6gssA1 VAL 32 HB 0.04 -0.04 0.07 -0.04 2.12 2.14 6gssA1 VAL 32 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 6gssA1 VAL 32 HG23 0.06 0.03 -0.09 -0.04 0.95 0.90 6gssA1 VAL 33 H -0.05 0.67 0.23 -0.55 8.24 8.54 6gssA1 VAL 33 HA 0.05 0.09 0.79 -0.75 4.13 4.32 6gssA1 VAL 33 HB -0.37 -0.05 -0.14 -0.04 2.12 1.52 6gssA1 VAL 33 HG13 0.17 -0.00 -0.20 -0.04 0.97 0.90 6gssA1 VAL 33 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 6gssA1 THR 34 H 0.10 0.12 0.11 -0.55 8.28 8.06 6gssA1 THR 34 HA 0.11 0.26 0.76 -0.75 4.39 4.76 6gssA1 THR 34 HB 0.06 0.02 0.17 -0.04 4.32 4.54 6gssA1 THR 34 HG23 0.05 0.06 -0.01 -0.04 1.22 1.28 6gssA1 VAL 35 H 0.08 0.24 0.18 -0.55 8.24 8.19 6gssA1 VAL 35 HA 0.17 0.10 0.36 -0.75 4.13 4.00 6gssA1 VAL 35 HB -0.01 0.07 0.15 -0.04 2.12 2.29 6gssA1 VAL 35 HG13 0.04 0.02 -0.00 -0.04 0.97 0.98 6gssA1 VAL 35 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 6gssA1 GLU 36 H 0.09 0.05 -0.22 -0.55 8.60 7.98 6gssA1 GLU 36 HA 0.07 0.15 0.39 -0.75 4.29 4.14 6gssA1 GLU 36 HB2 0.06 -0.07 0.07 -0.04 2.09 2.11 6gssA1 GLU 36 HB3 0.05 0.09 0.01 -0.04 1.99 2.09 6gssA1 GLU 36 HG2 0.03 0.08 0.02 -0.04 2.34 2.44 6gssA1 GLU 36 HG3 0.04 -0.03 0.03 -0.04 2.34 2.35 6gssA1 THR 37 H 0.12 0.02 -0.14 -0.55 8.28 7.72 6gssA1 THR 37 HA 0.08 0.07 0.31 -0.75 4.39 4.10 6gssA1 THR 37 HB 0.18 0.07 0.06 -0.04 4.32 4.59 6gssA1 THR 37 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 6gssA1 TRP 38 H 0.38 0.51 -0.30 -0.55 7.97 8.00 6gssA1 TRP 38 HA 0.09 -0.05 0.36 -0.75 4.62 4.26 6gssA1 TRP 38 HB2 0.33 0.01 -0.05 -0.04 3.23 3.48 6gssA1 TRP 38 HB3 0.15 0.09 0.05 -0.04 3.23 3.49 6gssA1 TRP 38 HD1 0.05 0.03 -0.10 -0.04 7.22 7.16 6gssA1 TRP 38 HE1 0.09 0.05 -0.01 -0.04 10.20 10.29 6gssA1 TRP 38 HE3 0.05 -0.04 -0.12 -0.04 7.59 7.44 6gssA1 TRP 38 HZ2 0.14 0.29 0.07 -0.04 7.44 7.90 6gssA1 TRP 38 HZ3 0.02 0.01 -0.30 -0.04 7.13 6.83 6gssA1 TRP 38 HH2 0.09 0.01 -0.43 -0.04 7.19 6.82 6gssA1 GLN 39 H 0.20 0.52 -0.13 -0.55 8.47 8.50 6gssA1 GLN 39 HA -0.06 0.05 0.45 -0.75 4.36 4.04 6gssA1 GLN 39 HB2 0.06 0.08 0.16 -0.04 2.15 2.41 6gssA1 GLN 39 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 6gssA1 GLN 39 HG2 0.09 -0.03 0.05 -0.04 2.40 2.46 6gssA1 GLN 39 HG3 0.18 0.10 0.13 -0.04 2.39 2.75 6gssA1 GLN 39 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 6gssA1 GLN 39 HE22 0.06 -0.01 0.01 -0.04 7.69 7.72 6gssA1 GLU 40 H 0.02 0.27 -0.59 -0.55 8.60 7.75 6gssA1 GLU 40 HA -0.02 0.05 0.44 -0.75 4.29 4.00 6gssA1 GLU 40 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 6gssA1 GLU 40 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 6gssA1 GLU 40 HG2 -0.01 0.03 0.10 -0.04 2.34 2.42 6gssA1 GLU 40 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 6gssA1 GLY 41 H -0.17 0.32 -0.26 -0.55 8.43 7.77 6gssA1 GLY 41 HA2 -0.27 0.06 0.31 -0.51 4.01 3.60 6gssA1 GLY 41 HA3 -0.13 0.24 0.64 -0.51 4.01 4.25 6gssA1 SER 42 H -0.07 0.21 -0.25 -0.55 8.46 7.80 6gssA1 SER 42 HA -0.07 0.11 0.31 -0.75 4.49 4.09 6gssA1 SER 42 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 6gssA1 SER 42 HB3 -0.03 0.06 0.06 -0.04 3.93 3.98 6gssA1 LEU 43 H -0.06 0.11 -0.18 -0.55 8.37 7.69 6gssA1 LEU 43 HA 0.03 0.10 0.32 -0.75 4.35 4.05 6gssA1 LEU 43 HB2 0.08 0.01 0.01 -0.04 1.64 1.70 6gssA1 LEU 43 HB3 0.13 -0.00 -0.05 -0.04 1.64 1.67 6gssA1 LEU 43 HG 0.13 0.01 -0.08 -0.04 1.64 1.66 6gssA1 LEU 43 HD13 0.40 -0.00 -0.19 -0.04 0.93 1.10 6gssA1 LEU 43 HD23 0.16 0.01 -0.10 -0.04 0.89 0.91 6gssA1 LYS 44 H -0.48 0.09 -0.18 -0.55 8.42 7.30 6gssA1 LYS 44 HA -0.41 -0.01 0.24 -0.75 4.32 3.38 6gssA1 LYS 44 HB2 -1.62 -0.02 0.11 -0.04 1.87 0.30 6gssA1 LYS 44 HB3 -0.54 0.13 0.10 -0.04 1.79 1.44 6gssA1 LYS 44 HG2 -0.23 -0.01 -0.05 -0.04 1.46 1.12 6gssA1 LYS 44 HG3 -0.59 0.06 0.03 -0.04 1.46 0.92 6gssA1 LYS 44 HD2 -0.58 0.00 0.02 -0.04 1.69 1.10 6gssA1 LYS 44 HD3 -0.24 0.00 -0.02 -0.04 1.68 1.38 6gssA1 LYS 44 HE2 0.07 -0.05 0.03 -0.04 2.99 3.00 6gssA1 LYS 44 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.88 6gssA1 ALA 45 H -0.19 0.50 -0.26 -0.55 8.40 7.90 6gssA1 ALA 45 HA -0.09 0.03 0.34 -0.75 4.34 3.86 6gssA1 ALA 45 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 6gssA1 SER 46 H -0.04 0.36 -0.34 -0.55 8.46 7.90 6gssA1 SER 46 HA -0.03 0.08 0.60 -0.75 4.49 4.39 6gssA1 SER 46 HB2 0.03 -0.09 0.08 -0.04 3.95 3.94 6gssA1 SER 46 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 6gssA1 CYS 47 H -0.01 0.41 -0.29 -0.55 8.50 8.06 6gssA1 CYS 47 HA -0.14 0.00 0.58 -0.75 4.58 4.28 6gssA1 CYS 47 HB2 0.11 0.16 0.12 -0.04 2.97 3.32 6gssA1 CYS 47 HB3 0.04 -0.12 -0.01 -0.04 2.97 2.85 6gssA1 LEU 48 H -1.22 0.14 0.17 -0.55 8.37 6.91 6gssA1 LEU 48 HA -0.37 0.13 0.29 -0.75 4.35 3.64 6gssA1 LEU 48 HB2 -0.57 0.06 0.15 -0.04 1.64 1.24 6gssA1 LEU 48 HB3 -0.92 -0.13 0.13 -0.04 1.64 0.69 6gssA1 LEU 48 HG -1.42 0.01 -0.22 -0.04 1.64 -0.04 6gssA1 LEU 48 HD13 -0.30 0.02 0.05 -0.04 0.93 0.66 6gssA1 LEU 48 HD23 -0.34 -0.01 0.00 -0.04 0.89 0.50 6gssA1 TYR 49 H -0.29 0.01 -0.15 -0.55 8.29 7.31 6gssA1 TYR 49 HA -0.04 0.27 0.89 -0.75 4.56 4.92 6gssA1 TYR 49 HB2 0.00 -0.07 0.03 -0.04 3.06 2.98 6gssA1 TYR 49 HB3 0.01 0.03 0.15 -0.04 2.98 3.13 6gssA1 TYR 49 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 6gssA1 TYR 49 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 6gssA1 GLY 50 H -0.04 0.62 -0.40 -0.55 8.43 8.05 6gssA1 GLY 50 HA2 0.07 0.30 0.32 -0.51 4.01 4.19 6gssA1 GLY 50 HA3 0.10 0.03 0.36 -0.51 4.01 3.98 6gssA1 GLN 51 H 0.21 0.02 -0.27 -0.55 8.47 7.89 6gssA1 GLN 51 HA 0.47 0.16 0.82 -0.75 4.36 5.07 6gssA1 GLN 51 HB2 0.21 -0.10 -0.11 -0.04 2.15 2.10 6gssA1 GLN 51 HB3 0.19 0.04 0.09 -0.04 2.02 2.30 6gssA1 GLN 51 HG2 0.26 0.14 -0.13 -0.04 2.40 2.63 6gssA1 GLN 51 HG3 0.20 0.24 -0.41 -0.04 2.39 2.38 6gssA1 GLN 51 HE21 0.06 -0.05 0.00 -0.04 6.97 6.95 6gssA1 GLN 51 HE22 0.12 0.03 0.01 -0.04 7.69 7.81 6gssA1 LEU 52 H 0.04 0.16 0.16 -0.55 8.37 8.17 6gssA1 LEU 52 HA 0.16 0.20 0.57 -0.75 4.35 4.52 6gssA1 LEU 52 HB2 -0.44 -0.05 0.04 -0.04 1.64 1.15 6gssA1 LEU 52 HB3 -0.03 0.08 0.14 -0.04 1.64 1.79 6gssA1 LEU 52 HG -0.56 -0.02 -0.23 -0.04 1.64 0.79 6gssA1 LEU 52 HD13 -1.08 -0.01 -0.18 -0.04 0.93 -0.38 6gssA1 LEU 52 HD23 0.13 0.06 -0.16 -0.04 0.89 0.87 6gssA1 PRO 53 HA 0.11 0.25 0.52 -0.51 4.44 4.81 6gssA1 PRO 53 HB2 -0.10 0.10 -0.09 -0.04 2.28 2.15 6gssA1 PRO 53 HB3 -0.43 0.02 0.07 -0.04 2.02 1.64 6gssA1 PRO 53 HG2 -0.07 -0.08 -0.08 -0.04 2.03 1.76 6gssA1 PRO 53 HG3 -0.26 0.05 -0.02 -0.04 2.03 1.76 6gssA1 PRO 53 HD2 0.03 -0.00 0.26 -0.04 3.68 3.92 6gssA1 PRO 53 HD3 -0.15 0.06 0.27 -0.04 3.65 3.79 6gssA1 LYS 54 H 0.03 0.57 0.40 -0.55 8.42 8.87 6gssA1 LYS 54 HA -0.32 0.25 0.95 -0.75 4.32 4.45 6gssA1 LYS 54 HB2 0.09 0.01 0.05 -0.04 1.87 1.98 6gssA1 LYS 54 HB3 0.00 -0.07 0.17 -0.04 1.79 1.86 6gssA1 LYS 54 HG2 -0.17 0.03 -0.21 -0.04 1.46 1.07 6gssA1 LYS 54 HG3 -0.60 0.04 0.04 -0.04 1.46 0.90 6gssA1 LYS 54 HD2 0.15 0.00 -0.07 -0.04 1.69 1.73 6gssA1 LYS 54 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.53 6gssA1 LYS 54 HE2 -0.05 0.01 -0.13 -0.04 2.99 2.78 6gssA1 LYS 54 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 6gssA1 PHE 55 H -0.15 0.73 0.38 -0.55 8.34 8.75 6gssA1 PHE 55 HA -0.08 0.35 1.15 -0.75 4.62 5.29 6gssA1 PHE 55 HB2 -0.13 -0.07 -0.20 -0.04 3.15 2.71 6gssA1 PHE 55 HB3 -0.14 -0.07 -0.01 -0.04 3.06 2.81 6gssA1 PHE 55 HD2 -0.09 -0.04 -0.16 -0.04 7.28 6.95 6gssA1 PHE 55 HE2 -0.08 -0.02 -0.16 -0.04 7.38 7.09 6gssA1 PHE 55 HZ -0.65 0.00 -0.08 -0.04 7.32 6.55 6gssA1 GLN 56 H -0.71 0.52 0.37 -0.55 8.47 8.10 6gssA1 GLN 56 HA -0.17 0.40 1.09 -0.75 4.36 4.92 6gssA1 GLN 56 HB2 -0.19 -0.09 0.12 -0.04 2.15 1.95 6gssA1 GLN 56 HB3 -0.14 0.19 -0.04 -0.04 2.02 1.99 6gssA1 GLN 56 HG2 -0.09 0.05 -0.14 -0.04 2.40 2.18 6gssA1 GLN 56 HG3 -0.13 -0.09 -0.41 -0.04 2.39 1.71 6gssA1 GLN 56 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.79 6gssA1 GLN 56 HE22 -0.04 -0.00 -0.11 -0.04 7.69 7.50 6gssA1 ASP 57 H -0.07 0.72 0.11 -0.55 8.40 8.61 6gssA1 ASP 57 HA 0.04 0.25 0.75 -0.75 4.63 4.91 6gssA1 ASP 57 HB2 0.46 -0.03 -0.03 -0.04 2.71 3.07 6gssA1 ASP 57 HB3 0.16 -0.04 0.18 -0.04 2.70 2.95 6gssA1 GLY 58 H -0.10 0.59 0.10 -0.55 8.43 8.48 6gssA1 GLY 58 HA2 -0.06 0.08 0.34 -0.51 4.01 3.86 6gssA1 GLY 58 HA3 -0.03 -0.02 0.47 -0.51 4.01 3.92 6gssA1 ASP 59 H -0.02 0.11 0.19 -0.55 8.40 8.14 6gssA1 ASP 59 HA -0.03 0.21 0.70 -0.75 4.63 4.76 6gssA1 ASP 59 HB2 -0.01 0.00 0.16 -0.04 2.71 2.82 6gssA1 ASP 59 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 6gssA1 LEU 60 H -0.02 0.59 -0.17 -0.55 8.37 8.22 6gssA1 LEU 60 HA -0.02 0.07 0.72 -0.75 4.35 4.36 6gssA1 LEU 60 HB2 -0.01 0.03 0.17 -0.04 1.64 1.79 6gssA1 LEU 60 HB3 -0.04 -0.09 0.14 -0.04 1.64 1.62 6gssA1 LEU 60 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 6gssA1 LEU 60 HD13 -0.25 -0.02 -0.06 -0.04 0.93 0.56 6gssA1 LEU 60 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.69 6gssA1 THR 61 H -0.03 0.20 0.18 -0.55 8.28 8.09 6gssA1 THR 61 HA -0.10 0.31 0.98 -0.75 4.39 4.84 6gssA1 THR 61 HB 0.00 -0.03 0.17 -0.04 4.32 4.41 6gssA1 THR 61 HG23 -0.18 -0.01 -0.11 -0.04 1.22 0.88 6gssA1 LEU 62 H -0.11 0.80 0.39 -0.55 8.37 8.91 6gssA1 LEU 62 HA -0.02 0.16 0.96 -0.75 4.35 4.70 6gssA1 LEU 62 HB2 0.06 0.03 -0.01 -0.04 1.64 1.68 6gssA1 LEU 62 HB3 -0.03 0.01 -0.12 -0.04 1.64 1.46 6gssA1 LEU 62 HG -0.06 -0.01 -0.09 -0.04 1.64 1.44 6gssA1 LEU 62 HD13 -0.07 -0.00 -0.20 -0.04 0.93 0.61 6gssA1 LEU 62 HD23 -0.25 -0.00 -0.15 -0.04 0.89 0.45 6gssA1 TYR 63 H 0.16 0.25 0.25 -0.55 8.29 8.40 6gssA1 TYR 63 HA 0.07 0.34 0.87 -0.75 4.56 5.09 6gssA1 TYR 63 HB2 0.13 -0.02 0.05 -0.04 3.06 3.18 6gssA1 TYR 63 HB3 0.16 -0.01 0.12 -0.04 2.98 3.21 6gssA1 TYR 63 HD2 0.05 0.13 0.03 -0.04 7.15 7.31 6gssA1 TYR 63 HE2 0.04 0.07 -0.01 -0.04 6.85 6.90 6gssA1 GLN 64 H 0.20 0.28 0.05 -0.55 8.47 8.45 6gssA1 GLN 64 HA 0.08 0.04 0.39 -0.75 4.36 4.11 6gssA1 GLN 64 HB2 0.08 0.25 0.54 -0.04 2.15 2.98 6gssA1 GLN 64 HB3 0.03 -0.11 0.09 -0.04 2.02 1.99 6gssA1 GLN 64 HG2 0.28 -0.07 -0.36 -0.04 2.40 2.21 6gssA1 GLN 64 HG3 0.15 0.06 -0.07 -0.04 2.39 2.48 6gssA1 GLN 64 HE21 -0.34 0.05 -0.01 -0.04 6.97 6.62 6gssA1 GLN 64 HE22 -0.65 0.02 -0.04 -0.04 7.69 6.98 6gssA1 SER 65 H -0.01 0.22 0.13 -0.55 8.46 8.25 6gssA1 SER 65 HA -0.13 0.10 0.27 -0.75 4.49 3.97 6gssA1 SER 65 HB2 -0.11 0.11 0.11 -0.04 3.95 4.02 6gssA1 SER 65 HB3 -0.10 0.07 0.17 -0.04 3.93 4.03 6gssA1 ASN 66 H -0.03 0.12 -0.15 -0.55 8.53 7.92 6gssA1 ASN 66 HA -0.09 0.06 0.45 -0.75 4.76 4.43 6gssA1 ASN 66 HB2 -0.01 0.03 0.03 -0.04 2.88 2.89 6gssA1 ASN 66 HB3 -0.01 0.04 0.01 -0.04 2.79 2.79 6gssA1 ASN 66 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 6gssA1 ASN 66 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 6gssA1 THR 67 H -0.05 0.25 -0.26 -0.55 8.28 7.67 6gssA1 THR 67 HA -0.06 0.05 0.47 -0.75 4.39 4.10 6gssA1 THR 67 HB -0.00 0.36 0.21 -0.04 4.32 4.85 6gssA1 THR 67 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 6gssA1 ILE 68 H -0.14 0.44 -0.23 -0.55 8.25 7.76 6gssA1 ILE 68 HA -0.25 0.06 0.33 -0.75 4.18 3.55 6gssA1 ILE 68 HB -0.33 0.12 0.07 -0.04 1.89 1.71 6gssA1 ILE 68 HG12 -0.24 -0.01 -0.20 -0.04 1.49 1.00 6gssA1 ILE 68 HG13 -0.14 0.13 -0.26 -0.04 1.21 0.90 6gssA1 ILE 68 HG23 -1.04 -0.01 -0.16 -0.04 0.93 -0.32 6gssA1 ILE 68 HD13 -0.14 -0.01 -0.37 -0.04 0.88 0.31 6gssA1 LEU 69 H -0.26 0.56 -0.09 -0.55 8.37 8.04 6gssA1 LEU 69 HA -0.34 0.03 0.35 -0.75 4.35 3.63 6gssA1 LEU 69 HB2 -0.24 0.05 0.14 -0.04 1.64 1.55 6gssA1 LEU 69 HB3 -0.28 -0.06 -0.08 -0.04 1.64 1.18 6gssA1 LEU 69 HG -0.18 0.09 -0.00 -0.04 1.64 1.50 6gssA1 LEU 69 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.79 6gssA1 LEU 69 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.60 6gssA1 ARG 70 H -0.41 0.60 -0.22 -0.55 8.46 7.88 6gssA1 ARG 70 HA -1.18 -0.03 0.44 -0.75 4.34 2.82 6gssA1 ARG 70 HB2 -0.17 0.12 0.17 -0.04 1.90 1.98 6gssA1 ARG 70 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.71 6gssA1 ARG 70 HG2 -0.53 -0.07 0.02 -0.04 1.67 1.05 6gssA1 ARG 70 HG3 -0.43 0.06 0.06 -0.04 1.67 1.32 6gssA1 ARG 70 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 6gssA1 ARG 70 HD3 0.12 0.01 -0.01 -0.04 3.22 3.29 6gssA1 HIS 71 H -0.11 0.61 -0.23 -0.55 8.41 8.13 6gssA1 HIS 71 HA -0.05 0.02 0.43 -0.75 4.63 4.28 6gssA1 HIS 71 HB2 -0.07 0.02 0.08 -0.04 3.26 3.26 6gssA1 HIS 71 HB3 -0.18 0.11 0.17 -0.04 3.20 3.25 6gssA1 HIS 71 HD2 0.07 0.01 -0.13 -0.04 6.97 6.86 6gssA1 HIS 71 HE1 0.06 0.01 -0.03 -0.04 7.75 7.74 6gssA1 LEU 72 H -0.27 0.63 -0.09 -0.55 8.37 8.10 6gssA1 LEU 72 HA -0.32 0.04 0.40 -0.75 4.35 3.72 6gssA1 LEU 72 HB2 -0.35 0.11 0.13 -0.04 1.64 1.49 6gssA1 LEU 72 HB3 -0.28 -0.02 -0.10 -0.04 1.64 1.20 6gssA1 LEU 72 HG -0.43 0.01 -0.06 -0.04 1.64 1.12 6gssA1 LEU 72 HD13 -0.35 -0.00 -0.07 -0.04 0.93 0.46 6gssA1 LEU 72 HD23 -0.62 0.01 -0.10 -0.04 0.89 0.14 6gssA1 GLY 73 H -0.30 0.57 -0.23 -0.55 8.43 7.92 6gssA1 GLY 73 HA2 0.02 -0.03 0.31 -0.51 4.01 3.80 6gssA1 GLY 73 HA3 -0.04 0.04 0.24 -0.51 4.01 3.74 6gssA1 ARG 74 H -0.00 0.51 -0.33 -0.55 8.46 8.07 6gssA1 ARG 74 HA 0.16 -0.00 0.42 -0.75 4.34 4.16 6gssA1 ARG 74 HB2 0.15 0.15 0.16 -0.04 1.90 2.31 6gssA1 ARG 74 HB3 -0.00 0.09 0.16 -0.04 1.80 2.00 6gssA1 ARG 74 HG2 0.01 0.01 -0.05 -0.04 1.67 1.60 6gssA1 ARG 74 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.62 6gssA1 ARG 74 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 6gssA1 ARG 74 HD3 -0.07 -0.05 -0.01 -0.04 3.22 3.05 6gssA1 THR 75 H -0.17 0.59 -0.00 -0.55 8.28 8.15 6gssA1 THR 75 HA -0.04 0.08 0.47 -0.75 4.39 4.15 6gssA1 THR 75 HB -0.05 -0.02 0.03 -0.04 4.32 4.24 6gssA1 THR 75 HG23 -0.20 0.00 0.02 -0.04 1.22 1.00 6gssA1 LEU 76 H -0.06 0.55 -0.17 -0.55 8.37 8.15 6gssA1 LEU 76 HA -0.00 0.17 0.78 -0.75 4.35 4.55 6gssA1 LEU 76 HB2 -0.07 0.25 0.07 -0.04 1.64 1.85 6gssA1 LEU 76 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 6gssA1 LEU 76 HG -0.01 0.04 0.01 -0.04 1.64 1.64 6gssA1 LEU 76 HD13 0.04 0.00 -0.15 -0.04 0.93 0.78 6gssA1 LEU 76 HD23 -0.11 -0.03 -0.07 -0.04 0.89 0.64 6gssA1 GLY 77 H 0.02 0.22 -0.43 -0.55 8.43 7.70 6gssA1 GLY 77 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 6gssA1 GLY 77 HA3 0.02 0.08 0.47 -0.51 4.01 4.07 6gssA1 LEU 78 H 0.08 0.65 0.09 -0.55 8.37 8.65 6gssA1 LEU 78 HA 0.01 0.35 0.88 -0.75 4.35 4.83 6gssA1 LEU 78 HB2 0.10 -0.14 0.14 -0.04 1.64 1.70 6gssA1 LEU 78 HB3 0.05 -0.15 0.02 -0.04 1.64 1.52 6gssA1 LEU 78 HG 0.01 0.04 -0.39 -0.04 1.64 1.26 6gssA1 LEU 78 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.73 6gssA1 LEU 78 HD23 0.00 0.07 -0.29 -0.04 0.89 0.64 6gssA1 TYR 79 H 0.16 0.32 -0.31 -0.55 8.29 7.91 6gssA1 TYR 79 HA 0.10 0.03 0.84 -0.75 4.56 4.78 6gssA1 TYR 79 HB2 0.09 0.10 -0.34 -0.04 3.06 2.88 6gssA1 TYR 79 HB3 0.06 0.07 0.06 -0.04 2.98 3.13 6gssA1 TYR 79 HD2 0.07 -0.01 -0.09 -0.04 7.15 7.09 6gssA1 TYR 79 HE2 0.06 0.08 0.03 -0.04 6.85 6.98 6gssA1 GLY 80 H 0.05 0.15 -0.18 -0.55 8.43 7.90 6gssA1 GLY 80 HA2 0.02 0.03 0.25 -0.51 4.01 3.80 6gssA1 GLY 80 HA3 0.07 0.04 0.38 -0.51 4.01 3.99 6gssA1 LYS 81 H 0.02 0.03 0.13 -0.55 8.42 8.05 6gssA1 LYS 81 HA 0.02 0.26 0.62 -0.75 4.32 4.46 6gssA1 LYS 81 HB2 0.01 0.09 0.11 -0.04 1.87 2.04 6gssA1 LYS 81 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 6gssA1 LYS 81 HG2 0.01 -0.13 0.07 -0.04 1.46 1.37 6gssA1 LYS 81 HG3 0.01 0.01 -0.27 -0.04 1.46 1.17 6gssA1 LYS 81 HD2 0.01 0.07 -0.00 -0.04 1.69 1.73 6gssA1 LYS 81 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 6gssA1 LYS 81 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 6gssA1 LYS 81 HE3 0.01 0.06 -0.00 -0.04 2.99 3.01 6gssA1 ASP 82 H 0.02 0.02 0.02 -0.55 8.40 7.91 6gssA1 ASP 82 HA -0.00 0.28 0.51 -0.75 4.63 4.67 6gssA1 ASP 82 HB2 0.00 -0.09 0.19 -0.04 2.71 2.77 6gssA1 ASP 82 HB3 0.00 0.25 -0.03 -0.04 2.70 2.88 6gssA1 GLN 83 H -0.01 0.25 0.15 -0.55 8.47 8.31 6gssA1 GLN 83 HA -0.03 0.14 0.35 -0.75 4.36 4.08 6gssA1 GLN 83 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.25 6gssA1 GLN 83 HB3 -0.01 0.05 -0.07 -0.04 2.02 1.95 6gssA1 GLN 83 HG2 -0.03 0.04 0.03 -0.04 2.40 2.40 6gssA1 GLN 83 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 6gssA1 GLN 83 HE21 -0.01 0.03 0.01 -0.04 6.97 6.97 6gssA1 GLN 83 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 6gssA1 GLN 84 H 0.00 0.12 -0.09 -0.55 8.47 7.96 6gssA1 GLN 84 HA 0.01 0.14 0.51 -0.75 4.36 4.26 6gssA1 GLN 84 HB2 0.00 0.07 0.10 -0.04 2.15 2.28 6gssA1 GLN 84 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 6gssA1 GLN 84 HG2 0.01 -0.01 -0.21 -0.04 2.40 2.15 6gssA1 GLN 84 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 6gssA1 GLN 84 HE21 0.00 0.05 -0.01 -0.04 6.97 6.98 6gssA1 GLN 84 HE22 0.00 -0.01 -0.04 -0.04 7.69 7.61 6gssA1 GLU 85 H 0.02 0.07 -0.21 -0.55 8.60 7.93 6gssA1 GLU 85 HA 0.02 0.09 0.39 -0.75 4.29 4.04 6gssA1 GLU 85 HB2 0.03 -0.07 0.17 -0.04 2.09 2.18 6gssA1 GLU 85 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 6gssA1 GLU 85 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 6gssA1 GLU 85 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 6gssA1 ALA 86 H 0.04 0.47 -0.14 -0.55 8.40 8.23 6gssA1 ALA 86 HA 0.27 0.06 0.34 -0.75 4.34 4.26 6gssA1 ALA 86 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 6gssA1 ALA 87 H 0.04 0.56 -0.18 -0.55 8.40 8.28 6gssA1 ALA 87 HA 0.08 0.02 0.43 -0.75 4.34 4.12 6gssA1 ALA 87 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 6gssA1 LEU 88 H 0.03 0.42 -0.17 -0.55 8.37 8.10 6gssA1 LEU 88 HA 0.01 0.05 0.45 -0.75 4.35 4.11 6gssA1 LEU 88 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 6gssA1 LEU 88 HB3 -0.00 -0.00 0.03 -0.04 1.64 1.62 6gssA1 LEU 88 HG 0.01 0.23 0.08 -0.04 1.64 1.92 6gssA1 LEU 88 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 6gssA1 LEU 88 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 6gssA1 VAL 89 H 0.03 0.64 -0.16 -0.55 8.24 8.20 6gssA1 VAL 89 HA -0.13 -0.03 0.38 -0.75 4.13 3.60 6gssA1 VAL 89 HB 0.04 0.23 0.13 -0.04 2.12 2.47 6gssA1 VAL 89 HG13 -0.79 -0.04 -0.05 -0.04 0.97 0.05 6gssA1 VAL 89 HG23 -0.07 0.05 -0.10 -0.04 0.95 0.80 6gssA1 ASP 90 H 0.11 0.56 -0.19 -0.55 8.40 8.33 6gssA1 ASP 90 HA 0.14 -0.03 0.40 -0.75 4.63 4.38 6gssA1 ASP 90 HB2 0.12 0.19 0.20 -0.04 2.71 3.18 6gssA1 ASP 90 HB3 0.11 -0.04 -0.03 -0.04 2.70 2.71 6gssA1 MET 91 H 0.04 0.54 -0.15 -0.55 8.47 8.35 6gssA1 MET 91 HA 0.03 0.00 0.40 -0.75 4.52 4.20 6gssA1 MET 91 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 6gssA1 MET 91 HB3 0.01 0.12 0.16 -0.04 2.03 2.27 6gssA1 MET 91 HG2 -0.01 -0.00 -0.17 -0.04 2.63 2.40 6gssA1 MET 91 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 6gssA1 MET 91 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 6gssA1 VAL 92 H -0.00 0.51 -0.24 -0.55 8.24 7.96 6gssA1 VAL 92 HA 0.10 0.07 0.48 -0.75 4.13 4.03 6gssA1 VAL 92 HB -0.06 0.05 0.16 -0.04 2.12 2.22 6gssA1 VAL 92 HG13 0.04 -0.03 -0.13 -0.04 0.97 0.80 6gssA1 VAL 92 HG23 0.00 0.07 -0.03 -0.04 0.95 0.95 6gssA1 ASN 93 H -0.03 0.66 -0.00 -0.55 8.53 8.61 6gssA1 ASN 93 HA 0.01 -0.03 0.36 -0.75 4.76 4.35 6gssA1 ASN 93 HB2 -0.05 0.05 0.14 -0.04 2.88 2.97 6gssA1 ASN 93 HB3 0.13 0.10 0.10 -0.04 2.79 3.07 6gssA1 ASN 93 HD21 0.12 -0.06 -0.04 -0.04 7.03 7.00 6gssA1 ASN 93 HD22 0.14 0.07 -0.12 -0.04 7.74 7.79 6gssA1 ASP 94 H 0.06 0.74 -0.14 -0.55 8.40 8.51 6gssA1 ASP 94 HA 0.06 -0.03 0.45 -0.75 4.63 4.36 6gssA1 ASP 94 HB2 0.05 0.14 0.12 -0.04 2.71 2.97 6gssA1 ASP 94 HB3 0.04 -0.03 -0.01 -0.04 2.70 2.66 6gssA1 GLY 95 H 0.09 0.45 -0.28 -0.55 8.43 8.15 6gssA1 GLY 95 HA2 0.08 0.02 0.48 -0.51 4.01 4.08 6gssA1 GLY 95 HA3 0.16 0.10 0.34 -0.51 4.01 4.09 6gssA1 VAL 96 H 0.14 0.54 -0.08 -0.55 8.24 8.28 6gssA1 VAL 96 HA -0.01 0.04 0.39 -0.75 4.13 3.79 6gssA1 VAL 96 HB -0.00 0.11 0.15 -0.04 2.12 2.33 6gssA1 VAL 96 HG13 -0.07 -0.04 -0.23 -0.04 0.97 0.59 6gssA1 VAL 96 HG23 -0.24 0.05 -0.03 -0.04 0.95 0.70 6gssA1 GLU 97 H 0.06 0.64 -0.12 -0.55 8.60 8.64 6gssA1 GLU 97 HA 0.06 -0.05 0.39 -0.75 4.29 3.93 6gssA1 GLU 97 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 6gssA1 GLU 97 HB3 0.06 0.16 0.19 -0.04 1.99 2.36 6gssA1 GLU 97 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 6gssA1 GLU 97 HG3 0.05 0.05 -0.19 -0.04 2.34 2.20 6gssA1 ASP 98 H 0.08 0.54 -0.22 -0.55 8.40 8.26 6gssA1 ASP 98 HA 0.07 -0.01 0.41 -0.75 4.63 4.34 6gssA1 ASP 98 HB2 0.07 0.17 0.22 -0.04 2.71 3.14 6gssA1 ASP 98 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.68 6gssA1 LEU 99 H 0.12 0.51 -0.09 -0.55 8.37 8.36 6gssA1 LEU 99 HA 0.13 0.03 0.51 -0.75 4.35 4.27 6gssA1 LEU 99 HB2 0.13 0.06 0.11 -0.04 1.64 1.90 6gssA1 LEU 99 HB3 0.10 0.09 0.12 -0.04 1.64 1.91 6gssA1 LEU 99 HG 0.14 -0.04 -0.13 -0.04 1.64 1.57 6gssA1 LEU 99 HD13 0.09 -0.02 0.04 -0.04 0.93 0.99 6gssA1 LEU 99 HD23 -0.08 0.02 -0.09 -0.04 0.89 0.69 6gssA1 ARG 100 H 0.11 0.58 -0.16 -0.55 8.46 8.44 6gssA1 ARG 100 HA 0.18 0.01 0.40 -0.75 4.34 4.18 6gssA1 ARG 100 HB2 0.06 0.08 0.08 -0.04 1.90 2.07 6gssA1 ARG 100 HB3 0.09 0.09 0.16 -0.04 1.80 2.09 6gssA1 ARG 100 HG2 0.13 -0.05 -0.11 -0.04 1.67 1.60 6gssA1 ARG 100 HG3 0.06 -0.00 0.02 -0.04 1.67 1.70 6gssA1 ARG 100 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.19 6gssA1 ARG 100 HD3 0.06 -0.05 -0.06 -0.04 3.22 3.13 6gssA1 CYS 101 H 0.12 0.62 -0.16 -0.55 8.50 8.54 6gssA1 CYS 101 HA 0.13 -0.04 0.36 -0.75 4.58 4.27 6gssA1 CYS 101 HB2 0.09 0.22 0.17 -0.04 2.97 3.42 6gssA1 CYS 101 HB3 0.08 -0.05 0.01 -0.04 2.97 2.98 6gssA1 LYS 102 H 0.18 0.39 -0.27 -0.55 8.42 8.17 6gssA1 LYS 102 HA 0.16 0.01 0.44 -0.75 4.32 4.18 6gssA1 LYS 102 HB2 0.30 0.17 0.16 -0.04 1.87 2.45 6gssA1 LYS 102 HB3 0.34 -0.05 0.02 -0.04 1.79 2.06 6gssA1 LYS 102 HG2 0.11 -0.06 0.03 -0.04 1.46 1.50 6gssA1 LYS 102 HG3 0.12 0.24 0.12 -0.04 1.46 1.90 6gssA1 LYS 102 HD2 0.08 -0.00 0.00 -0.04 1.69 1.73 6gssA1 LYS 102 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 6gssA1 LYS 102 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.94 6gssA1 LYS 102 HE3 0.05 0.02 -0.06 -0.04 2.99 2.95 6gssA1 TYR 103 H 0.38 0.58 -0.12 -0.55 8.29 8.58 6gssA1 TYR 103 HA -0.16 0.01 0.41 -0.75 4.56 4.06 6gssA1 TYR 103 HB2 0.24 0.03 0.08 -0.04 3.06 3.37 6gssA1 TYR 103 HB3 0.12 0.12 0.22 -0.04 2.98 3.40 6gssA1 TYR 103 HD2 -0.21 0.02 -0.11 -0.04 7.15 6.81 6gssA1 TYR 103 HE2 -0.15 0.03 -0.09 -0.04 6.85 6.60 6gssA1 ILE 104 H 0.27 0.76 -0.04 -0.55 8.25 8.69 6gssA1 ILE 104 HA 0.10 -0.04 0.35 -0.75 4.18 3.84 6gssA1 ILE 104 HB 0.17 0.12 0.13 -0.04 1.89 2.28 6gssA1 ILE 104 HG12 0.32 -0.09 0.01 -0.04 1.49 1.69 6gssA1 ILE 104 HG13 0.33 0.17 0.06 -0.04 1.21 1.72 6gssA1 ILE 104 HG23 0.25 -0.02 -0.10 -0.04 0.93 1.01 6gssA1 ILE 104 HD13 0.15 -0.03 -0.07 -0.04 0.88 0.90 6gssA1 SER 105 H 0.10 0.59 -0.26 -0.55 8.46 8.34 6gssA1 SER 105 HA 0.08 -0.01 0.34 -0.75 4.49 4.15 6gssA1 SER 105 HB2 0.08 0.08 0.13 -0.04 3.95 4.20 6gssA1 SER 105 HB3 0.08 0.14 0.17 -0.04 3.93 4.28 6gssA1 LEU 106 H -0.07 0.64 -0.16 -0.55 8.37 8.23 6gssA1 LEU 106 HA -0.08 -0.06 0.28 -0.75 4.35 3.74 6gssA1 LEU 106 HB2 -0.30 0.02 0.07 -0.04 1.64 1.39 6gssA1 LEU 106 HB3 -0.50 0.16 0.20 -0.04 1.64 1.46 6gssA1 LEU 106 HG -0.31 -0.05 -0.37 -0.04 1.64 0.87 6gssA1 LEU 106 HD13 -0.19 -0.00 -0.20 -0.04 0.93 0.50 6gssA1 LEU 106 HD23 -0.80 0.00 -0.05 -0.04 0.89 0.00 6gssA1 ILE 107 H -0.37 0.69 -0.04 -0.55 8.25 7.97 6gssA1 ILE 107 HA -0.13 -0.06 0.27 -0.75 4.18 3.52 6gssA1 ILE 107 HB -0.53 0.08 0.10 -0.04 1.89 1.50 6gssA1 ILE 107 HG12 -1.07 0.28 0.04 -0.04 1.49 0.70 6gssA1 ILE 107 HG13 -0.97 -0.05 -0.09 -0.04 1.21 0.06 6gssA1 ILE 107 HG23 -0.77 -0.04 -0.17 -0.04 0.93 -0.10 6gssA1 ILE 107 HD13 -0.30 -0.02 -0.14 -0.04 0.88 0.38 6gssA1 TYR 108 H -0.01 0.61 -0.16 -0.55 8.29 8.18 6gssA1 TYR 108 HA -0.05 0.13 0.93 -0.75 4.56 4.83 6gssA1 TYR 108 HB2 -0.03 0.11 0.05 -0.04 3.06 3.15 6gssA1 TYR 108 HB3 -0.03 -0.03 0.10 -0.04 2.98 2.98 6gssA1 TYR 108 HD2 -0.05 0.15 0.04 -0.04 7.15 7.26 6gssA1 TYR 108 HE2 -0.04 -0.05 0.01 -0.04 6.85 6.73 6gssA1 THR 109 H 0.04 0.55 -0.04 -0.55 8.28 8.27 6gssA1 THR 109 HA 0.05 0.17 1.03 -0.75 4.39 4.89 6gssA1 THR 109 HB 0.03 0.27 0.16 -0.04 4.32 4.75 6gssA1 THR 109 HG23 0.03 -0.03 -0.13 -0.04 1.22 1.04 6gssA1 ASN 110 H -0.00 0.41 0.11 -0.55 8.53 8.50 6gssA1 ASN 110 HA 0.02 0.09 0.60 -0.75 4.76 4.71 6gssA1 ASN 110 HB2 -0.00 -0.14 0.14 -0.04 2.88 2.83 6gssA1 ASN 110 HB3 0.01 0.18 -0.15 -0.04 2.79 2.79 6gssA1 ASN 110 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 6gssA1 ASN 110 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 6gssA1 TYR 111 H 0.08 0.24 -0.01 -0.55 8.29 8.05 6gssA1 TYR 111 HA -0.13 0.07 0.30 -0.75 4.56 4.04 6gssA1 TYR 111 HB2 -0.17 0.22 0.12 -0.04 3.06 3.19 6gssA1 TYR 111 HB3 -0.10 -0.08 0.15 -0.04 2.98 2.91 6gssA1 TYR 111 HD2 -0.17 -0.01 -0.14 -0.04 7.15 6.79 6gssA1 TYR 111 HE2 -0.12 0.02 -0.03 -0.04 6.85 6.69 6gssA1 GLU 112 H 0.12 0.12 -0.01 -0.55 8.60 8.29 6gssA1 GLU 112 HA 0.02 0.10 0.36 -0.75 4.29 4.01 6gssA1 GLU 112 HB2 0.04 -0.06 0.12 -0.04 2.09 2.14 6gssA1 GLU 112 HB3 0.03 0.06 -0.01 -0.04 1.99 2.02 6gssA1 GLU 112 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 6gssA1 GLU 112 HG3 0.11 0.04 0.05 -0.04 2.34 2.50 6gssA1 ALA 113 H -0.01 0.04 -0.17 -0.55 8.40 7.71 6gssA1 ALA 113 HA -0.02 0.11 0.50 -0.75 4.34 4.18 6gssA1 ALA 113 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 6gssA1 GLY 114 H -0.06 0.54 -0.07 -0.55 8.43 8.29 6gssA1 GLY 114 HA2 -0.01 0.05 0.57 -0.51 4.01 4.11 6gssA1 GLY 114 HA3 -0.03 0.06 0.35 -0.51 4.01 3.88 6gssA1 LYS 115 H -0.21 0.50 -0.17 -0.55 8.42 7.99 6gssA1 LYS 115 HA -0.21 -0.02 0.32 -0.75 4.32 3.66 6gssA1 LYS 115 HB2 -0.71 0.22 0.18 -0.04 1.87 1.51 6gssA1 LYS 115 HB3 -0.25 0.02 0.12 -0.04 1.79 1.63 6gssA1 LYS 115 HG2 -0.13 -0.03 -0.14 -0.04 1.46 1.13 6gssA1 LYS 115 HG3 -0.34 -0.03 0.06 -0.04 1.46 1.10 6gssA1 LYS 115 HD2 -0.56 -0.06 0.01 -0.04 1.69 1.05 6gssA1 LYS 115 HD3 -0.16 -0.01 0.01 -0.04 1.68 1.48 6gssA1 LYS 115 HE2 0.05 -0.03 0.05 -0.04 2.99 3.01 6gssA1 LYS 115 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 6gssA1 ASP 116 H -0.05 0.21 -0.20 -0.55 8.40 7.81 6gssA1 ASP 116 HA 0.00 0.10 0.45 -0.75 4.63 4.43 6gssA1 ASP 116 HB2 -0.01 0.02 0.12 -0.04 2.71 2.80 6gssA1 ASP 116 HB3 0.00 0.01 0.02 -0.04 2.70 2.68 6gssA1 ASP 117 H 0.01 0.19 -0.06 -0.55 8.40 8.00 6gssA1 ASP 117 HA 0.02 0.04 0.42 -0.75 4.63 4.36 6gssA1 ASP 117 HB2 0.03 0.08 0.15 -0.04 2.71 2.94 6gssA1 ASP 117 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 6gssA1 TYR 118 H 0.14 0.54 -0.23 -0.55 8.29 8.19 6gssA1 TYR 118 HA 0.02 -0.00 0.36 -0.75 4.56 4.18 6gssA1 TYR 118 HB2 -0.02 0.02 0.03 -0.04 3.06 3.05 6gssA1 TYR 118 HB3 -0.03 0.14 0.10 -0.04 2.98 3.14 6gssA1 TYR 118 HD2 0.06 0.03 -0.19 -0.04 7.15 7.01 6gssA1 TYR 118 HE2 0.26 -0.03 -0.20 -0.04 6.85 6.84 6gssA1 VAL 119 H 0.17 0.59 -0.02 -0.55 8.24 8.43 6gssA1 VAL 119 HA 0.16 -0.01 0.44 -0.75 4.13 3.97 6gssA1 VAL 119 HB 0.07 0.07 0.16 -0.04 2.12 2.38 6gssA1 VAL 119 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.98 6gssA1 VAL 119 HG23 0.13 0.07 0.06 -0.04 0.95 1.17 6gssA1 LYS 120 H 0.04 0.45 -0.27 -0.55 8.42 8.08 6gssA1 LYS 120 HA 0.02 0.02 0.41 -0.75 4.32 4.01 6gssA1 LYS 120 HB2 0.01 0.13 0.18 -0.04 1.87 2.15 6gssA1 LYS 120 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 6gssA1 LYS 120 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 6gssA1 LYS 120 HG3 0.02 0.25 0.08 -0.04 1.46 1.77 6gssA1 LYS 120 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 6gssA1 LYS 120 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 6gssA1 LYS 120 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 6gssA1 LYS 120 HE3 0.01 -0.00 -0.12 -0.04 2.99 2.83 6gssA1 ALA 121 H -0.04 0.47 -0.14 -0.55 8.40 8.14 6gssA1 ALA 121 HA -0.03 0.03 0.58 -0.75 4.34 4.17 6gssA1 ALA 121 HB3 -0.09 -0.00 0.11 -0.04 1.41 1.38 6gssA1 LEU 122 H -0.07 0.36 -0.40 -0.55 8.37 7.71 6gssA1 LEU 122 HA -0.15 -0.06 0.31 -0.75 4.35 3.69 6gssA1 LEU 122 HB2 0.03 0.26 0.24 -0.04 1.64 2.12 6gssA1 LEU 122 HB3 0.05 -0.00 0.02 -0.04 1.64 1.67 6gssA1 LEU 122 HG 0.09 0.01 -0.02 -0.04 1.64 1.68 6gssA1 LEU 122 HD13 0.23 -0.01 -0.00 -0.04 0.93 1.11 6gssA1 LEU 122 HD23 -0.16 -0.04 -0.02 -0.04 0.89 0.63 6gssA1 PRO 123 HA 0.30 0.01 0.40 -0.51 4.44 4.64 6gssA1 PRO 123 HB2 0.09 0.02 0.06 -0.04 2.28 2.41 6gssA1 PRO 123 HB3 0.19 -0.00 0.08 -0.04 2.02 2.25 6gssA1 PRO 123 HG2 0.06 0.07 0.09 -0.04 2.03 2.20 6gssA1 PRO 123 HG3 0.14 0.02 0.09 -0.04 2.03 2.24 6gssA1 PRO 123 HD2 0.03 0.32 -0.17 -0.04 3.68 3.82 6gssA1 PRO 123 HD3 0.05 0.29 0.10 -0.04 3.65 4.05 6gssA1 GLY 124 H 0.02 0.34 -0.26 -0.55 8.43 7.98 6gssA1 GLY 124 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 6gssA1 GLY 124 HA3 -0.01 0.06 0.33 -0.51 4.01 3.88 6gssA1 GLN 125 H -0.06 0.42 -0.15 -0.55 8.47 8.13 6gssA1 GLN 125 HA -0.07 0.02 0.51 -0.75 4.36 4.07 6gssA1 GLN 125 HB2 -0.10 0.14 0.10 -0.04 2.15 2.25 6gssA1 GLN 125 HB3 -0.04 -0.09 0.03 -0.04 2.02 1.88 6gssA1 GLN 125 HG2 -0.11 0.22 -0.02 -0.04 2.40 2.44 6gssA1 GLN 125 HG3 -0.15 -0.04 -0.05 -0.04 2.39 2.11 6gssA1 GLN 125 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.80 6gssA1 GLN 125 HE22 -0.06 0.06 -0.06 -0.04 7.69 7.59 6gssA1 LEU 126 H -0.11 0.49 -0.10 -0.55 8.37 8.11 6gssA1 LEU 126 HA 0.03 0.05 0.65 -0.75 4.35 4.33 6gssA1 LEU 126 HB2 -0.61 0.11 0.05 -0.04 1.64 1.15 6gssA1 LEU 126 HB3 -0.67 -0.11 0.03 -0.04 1.64 0.85 6gssA1 LEU 126 HG -0.16 0.14 -0.07 -0.04 1.64 1.51 6gssA1 LEU 126 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 6gssA1 LEU 126 HD23 -0.20 -0.01 -0.09 -0.04 0.89 0.54 6gssA1 LYS 127 H -0.11 0.45 -0.19 -0.55 8.42 8.02 6gssA1 LYS 127 HA -0.02 -0.04 0.35 -0.75 4.32 3.85 6gssA1 LYS 127 HB2 0.05 0.22 0.19 -0.04 1.87 2.29 6gssA1 LYS 127 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 6gssA1 LYS 127 HG2 0.10 -0.09 0.03 -0.04 1.46 1.45 6gssA1 LYS 127 HG3 0.35 0.00 0.04 -0.04 1.46 1.82 6gssA1 LYS 127 HD2 0.08 0.04 -0.02 -0.04 1.69 1.75 6gssA1 LYS 127 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 6gssA1 LYS 127 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.95 6gssA1 LYS 127 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 6gssA1 PRO 128 HA -0.20 0.02 0.38 -0.51 4.44 4.13 6gssA1 PRO 128 HB2 -0.91 0.04 0.02 -0.04 2.28 1.38 6gssA1 PRO 128 HB3 -0.38 -0.01 0.06 -0.04 2.02 1.66 6gssA1 PRO 128 HG2 -0.29 0.08 0.07 -0.04 2.03 1.85 6gssA1 PRO 128 HG3 -0.19 -0.00 0.07 -0.04 2.03 1.86 6gssA1 PRO 128 HD2 -0.29 0.32 -0.43 -0.04 3.68 3.25 6gssA1 PRO 128 HD3 -0.15 0.30 0.06 -0.04 3.65 3.82 6gssA1 PHE 129 H -0.43 0.38 -0.32 -0.55 8.34 7.42 6gssA1 PHE 129 HA -0.13 0.02 0.48 -0.75 4.62 4.23 6gssA1 PHE 129 HB2 -0.22 0.16 0.09 -0.04 3.15 3.14 6gssA1 PHE 129 HB3 -0.20 -0.05 0.03 -0.04 3.06 2.80 6gssA1 PHE 129 HD2 -0.16 0.02 0.04 -0.04 7.28 7.14 6gssA1 PHE 129 HE2 -0.09 0.06 -0.00 -0.04 7.38 7.31 6gssA1 PHE 129 HZ -0.06 -0.01 -0.42 -0.04 7.32 6.79 6gssA1 GLU 130 H -0.08 0.44 -0.09 -0.55 8.60 8.32 6gssA1 GLU 130 HA -0.02 -0.03 0.42 -0.75 4.29 3.91 6gssA1 GLU 130 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 6gssA1 GLU 130 HB3 0.08 0.19 0.18 -0.04 1.99 2.40 6gssA1 GLU 130 HG2 0.30 0.08 0.01 -0.04 2.34 2.69 6gssA1 GLU 130 HG3 0.09 0.00 -0.11 -0.04 2.34 2.28 6gssA1 THR 131 H -0.05 0.56 -0.17 -0.55 8.28 8.07 6gssA1 THR 131 HA -0.02 0.01 0.37 -0.75 4.39 4.00 6gssA1 THR 131 HB -0.08 0.17 0.15 -0.04 4.32 4.52 6gssA1 THR 131 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.01 6gssA1 LEU 132 H -0.08 0.57 -0.03 -0.55 8.37 8.28 6gssA1 LEU 132 HA -0.04 -0.01 0.40 -0.75 4.35 3.94 6gssA1 LEU 132 HB2 -0.03 0.06 0.18 -0.04 1.64 1.82 6gssA1 LEU 132 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 6gssA1 LEU 132 HG -0.11 0.17 0.09 -0.04 1.64 1.75 6gssA1 LEU 132 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.78 6gssA1 LEU 132 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 6gssA1 LEU 133 H -0.06 0.49 -0.29 -0.55 8.37 7.96 6gssA1 LEU 133 HA -0.07 0.08 0.36 -0.75 4.35 3.96 6gssA1 LEU 133 HB2 -0.12 0.23 0.16 -0.04 1.64 1.87 6gssA1 LEU 133 HB3 -0.06 0.02 0.01 -0.04 1.64 1.57 6gssA1 LEU 133 HG -0.09 0.04 -0.07 -0.04 1.64 1.49 6gssA1 LEU 133 HD13 -0.26 0.01 -0.18 -0.04 0.93 0.46 6gssA1 LEU 133 HD23 -0.27 -0.04 -0.24 -0.04 0.89 0.29 6gssA1 SER 134 H -0.02 0.54 -0.15 -0.55 8.46 8.28 6gssA1 SER 134 HA -0.01 -0.01 0.21 -0.75 4.49 3.92 6gssA1 SER 134 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.88 6gssA1 SER 134 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 6gssA1 GLN 135 H -0.02 0.48 -0.38 -0.55 8.47 7.99 6gssA1 GLN 135 HA -0.01 0.05 0.60 -0.75 4.36 4.24 6gssA1 GLN 135 HB2 -0.02 0.15 0.10 -0.04 2.15 2.33 6gssA1 GLN 135 HB3 -0.01 -0.11 0.15 -0.04 2.02 2.01 6gssA1 GLN 135 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.29 6gssA1 GLN 135 HG3 -0.02 0.07 -0.02 -0.04 2.39 2.38 6gssA1 GLN 135 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.80 6gssA1 GLN 135 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 6gssA1 ASN 136 H -0.02 0.55 -0.49 -0.55 8.53 8.03 6gssA1 ASN 136 HA -0.00 0.09 1.01 -0.75 4.76 5.10 6gssA1 ASN 136 HB2 -0.01 0.03 -0.01 -0.04 2.88 2.85 6gssA1 ASN 136 HB3 -0.01 0.13 0.17 -0.04 2.79 3.04 6gssA1 ASN 136 HD21 0.07 0.32 -0.19 -0.04 7.03 7.19 6gssA1 ASN 136 HD22 0.03 0.46 -0.21 -0.04 7.74 7.98 6gssA1 GLN 137 H -0.00 0.21 -0.00 -0.55 8.47 8.13 6gssA1 GLN 137 HA -0.00 0.04 0.30 -0.75 4.36 3.95 6gssA1 GLN 137 HB2 -0.01 0.07 -0.13 -0.04 2.15 2.04 6gssA1 GLN 137 HB3 -0.01 0.03 0.16 -0.04 2.02 2.16 6gssA1 GLN 137 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 6gssA1 GLN 137 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.21 6gssA1 GLN 137 HE21 0.02 0.01 -0.04 -0.04 6.97 6.91 6gssA1 GLN 137 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 6gssA1 GLY 138 H -0.01 0.16 -0.33 -0.55 8.43 7.71 6gssA1 GLY 138 HA2 -0.01 0.13 0.30 -0.51 4.01 3.92 6gssA1 GLY 138 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 6gssA1 GLY 139 H -0.02 0.47 -0.34 -0.55 8.43 8.00 6gssA1 GLY 139 HA2 -0.03 0.04 0.19 -0.51 4.01 3.70 6gssA1 GLY 139 HA3 -0.02 -0.09 0.23 -0.51 4.01 3.61 6gssA1 LYS 140 H -0.03 0.34 -0.25 -0.55 8.42 7.93 6gssA1 LYS 140 HA -0.04 0.12 0.52 -0.75 4.32 4.17 6gssA1 LYS 140 HB2 -0.04 -0.04 0.02 -0.04 1.87 1.78 6gssA1 LYS 140 HB3 -0.04 -0.08 0.03 -0.04 1.79 1.66 6gssA1 LYS 140 HG2 -0.02 0.10 -0.17 -0.04 1.46 1.32 6gssA1 LYS 140 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 6gssA1 LYS 140 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.58 6gssA1 LYS 140 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 6gssA1 LYS 140 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 6gssA1 LYS 140 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 6gssA1 THR 141 H -0.07 0.08 -0.20 -0.55 8.28 7.55 6gssA1 THR 141 HA -0.39 0.25 0.94 -0.75 4.39 4.44 6gssA1 THR 141 HB -0.10 -0.04 0.08 -0.04 4.32 4.22 6gssA1 THR 141 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 6gssA1 PHE 142 H 0.09 0.23 -0.01 -0.55 8.34 8.10 6gssA1 PHE 142 HA 0.20 0.23 0.73 -0.75 4.62 5.02 6gssA1 PHE 142 HB2 -0.01 0.16 -0.23 -0.04 3.15 3.03 6gssA1 PHE 142 HB3 0.01 -0.23 0.05 -0.04 3.06 2.84 6gssA1 PHE 142 HD2 -0.05 -0.03 -0.32 -0.04 7.28 6.84 6gssA1 PHE 142 HE2 -0.07 0.12 -0.15 -0.04 7.38 7.24 6gssA1 PHE 142 HZ -0.04 0.05 -0.07 -0.04 7.32 7.22 6gssA1 ILE 143 H 0.25 0.04 0.06 -0.55 8.25 8.05 6gssA1 ILE 143 HA -0.08 0.17 0.36 -0.75 4.18 3.87 6gssA1 ILE 143 HB -0.09 0.02 0.04 -0.04 1.89 1.82 6gssA1 ILE 143 HG12 -0.04 -0.05 -0.06 -0.04 1.49 1.30 6gssA1 ILE 143 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.05 6gssA1 ILE 143 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.71 6gssA1 ILE 143 HD13 -0.16 0.02 -0.01 -0.04 0.88 0.69 6gssA1 VAL 144 H 0.06 0.11 -0.20 -0.55 8.24 7.65 6gssA1 VAL 144 HA 0.01 0.21 0.75 -0.75 4.13 4.35 6gssA1 VAL 144 HB -0.04 -0.09 -0.01 -0.04 2.12 1.94 6gssA1 VAL 144 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.84 6gssA1 VAL 144 HG23 -0.03 -0.00 -0.37 -0.04 0.95 0.51 6gssA1 GLY 145 H 0.03 0.16 0.05 -0.55 8.43 8.13 6gssA1 GLY 145 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 6gssA1 GLY 145 HA3 0.03 -0.03 0.42 -0.51 4.01 3.93 6gssA1 ASP 146 H 0.06 0.08 0.14 -0.55 8.40 8.14 6gssA1 ASP 146 HA 0.22 0.20 0.89 -0.75 4.63 5.19 6gssA1 ASP 146 HB2 0.10 0.07 0.16 -0.04 2.71 2.99 6gssA1 ASP 146 HB3 0.07 -0.01 -0.05 -0.04 2.70 2.67 6gssA1 GLN 147 H 0.03 0.18 0.01 -0.55 8.47 8.14 6gssA1 GLN 147 HA -0.15 0.20 0.79 -0.75 4.36 4.45 6gssA1 GLN 147 HB2 -0.12 0.13 0.09 -0.04 2.15 2.21 6gssA1 GLN 147 HB3 -0.03 0.01 -0.06 -0.04 2.02 1.91 6gssA1 GLN 147 HG2 -0.03 -0.22 0.02 -0.04 2.40 2.13 6gssA1 GLN 147 HG3 -0.10 0.05 -0.20 -0.04 2.39 2.10 6gssA1 GLN 147 HE21 -0.00 0.13 -0.09 -0.04 6.97 6.96 6gssA1 GLN 147 HE22 -0.05 0.14 -0.03 -0.04 7.69 7.71 6gssA1 ILE 148 H -0.74 0.17 0.10 -0.55 8.25 7.23 6gssA1 ILE 148 HA -1.01 -0.01 0.48 -0.75 4.18 2.89 6gssA1 ILE 148 HB -0.99 0.06 0.08 -0.04 1.89 0.99 6gssA1 ILE 148 HG12 -0.58 0.04 -0.00 -0.04 1.49 0.91 6gssA1 ILE 148 HG13 -0.48 -0.10 0.09 -0.04 1.21 0.68 6gssA1 ILE 148 HG23 -0.18 0.02 -0.09 -0.04 0.93 0.64 6gssA1 ILE 148 HD13 -0.38 0.03 -0.04 -0.04 0.88 0.44 6gssA1 SER 149 H -0.29 0.06 0.24 -0.55 8.46 7.92 6gssA1 SER 149 HA -0.10 0.28 0.84 -0.75 4.49 4.75 6gssA1 SER 149 HB2 -0.30 0.11 0.09 -0.04 3.95 3.81 6gssA1 SER 149 HB3 -0.16 0.11 -0.15 -0.04 3.93 3.68 6gssA1 PHE 150 H -0.04 0.64 0.30 -0.55 8.34 8.69 6gssA1 PHE 150 HA 0.15 0.10 0.35 -0.75 4.62 4.47 6gssA1 PHE 150 HB2 -0.12 -0.03 0.05 -0.04 3.15 3.00 6gssA1 PHE 150 HB3 -0.15 0.10 0.13 -0.04 3.06 3.10 6gssA1 PHE 150 HD2 -0.29 0.08 -0.10 -0.04 7.28 6.92 6gssA1 PHE 150 HE2 -1.20 0.02 -0.04 -0.04 7.38 6.11 6gssA1 PHE 150 HZ -0.33 0.02 -0.09 -0.04 7.32 6.88 6gssA1 ALA 151 H -0.87 0.12 -0.24 -0.55 8.40 6.87 6gssA1 ALA 151 HA -0.21 0.07 0.39 -0.75 4.34 3.84 6gssA1 ALA 151 HB3 -0.40 0.04 0.05 -0.04 1.41 1.05 6gssA1 ASP 152 H -0.20 0.26 -0.28 -0.55 8.40 7.63 6gssA1 ASP 152 HA 0.04 0.05 0.40 -0.75 4.63 4.36 6gssA1 ASP 152 HB2 -0.39 0.22 0.20 -0.04 2.71 2.70 6gssA1 ASP 152 HB3 -0.22 0.10 -0.01 -0.04 2.70 2.53 6gssA1 TYR 153 H -0.10 0.28 -0.19 -0.55 8.29 7.73 6gssA1 TYR 153 HA -0.04 0.10 0.37 -0.75 4.56 4.23 6gssA1 TYR 153 HB2 -0.05 0.07 0.08 -0.04 3.06 3.12 6gssA1 TYR 153 HB3 -0.07 0.05 0.03 -0.04 2.98 2.95 6gssA1 TYR 153 HD2 -0.07 -0.02 -0.08 -0.04 7.15 6.94 6gssA1 TYR 153 HE2 -0.08 0.03 -0.16 -0.04 6.85 6.59 6gssA1 ASN 154 H 0.07 0.37 -0.20 -0.55 8.53 8.22 6gssA1 ASN 154 HA 0.03 -0.01 0.39 -0.75 4.76 4.41 6gssA1 ASN 154 HB2 0.07 0.05 0.08 -0.04 2.88 3.05 6gssA1 ASN 154 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 6gssA1 ASN 154 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.95 6gssA1 ASN 154 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.74 6gssA1 LEU 155 H -0.05 0.67 -0.09 -0.55 8.37 8.35 6gssA1 LEU 155 HA -0.19 0.00 0.39 -0.75 4.35 3.80 6gssA1 LEU 155 HB2 -0.20 -0.03 0.07 -0.04 1.64 1.45 6gssA1 LEU 155 HB3 -0.00 0.08 0.13 -0.04 1.64 1.81 6gssA1 LEU 155 HG -0.06 0.02 -0.24 -0.04 1.64 1.32 6gssA1 LEU 155 HD13 -0.77 -0.01 0.01 -0.04 0.93 0.11 6gssA1 LEU 155 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 6gssA1 LEU 156 H 0.01 0.66 -0.14 -0.55 8.37 8.36 6gssA1 LEU 156 HA 0.03 0.01 0.37 -0.75 4.35 4.00 6gssA1 LEU 156 HB2 -0.10 0.05 0.08 -0.04 1.64 1.63 6gssA1 LEU 156 HB3 0.01 0.05 0.13 -0.04 1.64 1.79 6gssA1 LEU 156 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 6gssA1 LEU 156 HD13 -0.10 0.00 0.03 -0.04 0.93 0.82 6gssA1 LEU 156 HD23 -0.04 0.00 -0.12 -0.04 0.89 0.69 6gssA1 ASP 157 H 0.03 0.55 -0.19 -0.55 8.40 8.24 6gssA1 ASP 157 HA 0.06 0.04 0.34 -0.75 4.63 4.32 6gssA1 ASP 157 HB2 0.06 0.01 0.03 -0.04 2.71 2.77 6gssA1 ASP 157 HB3 0.02 0.11 0.13 -0.04 2.70 2.92 6gssA1 LEU 158 H -0.03 0.53 -0.15 -0.55 8.37 8.17 6gssA1 LEU 158 HA -0.04 -0.03 0.35 -0.75 4.35 3.88 6gssA1 LEU 158 HB2 -0.07 0.00 0.10 -0.04 1.64 1.64 6gssA1 LEU 158 HB3 -0.14 0.11 0.15 -0.04 1.64 1.72 6gssA1 LEU 158 HG -0.03 -0.00 -0.16 -0.04 1.64 1.40 6gssA1 LEU 158 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 6gssA1 LEU 158 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.61 6gssA1 LEU 159 H -0.03 0.62 -0.17 -0.55 8.37 8.25 6gssA1 LEU 159 HA 0.02 0.00 0.41 -0.75 4.35 4.02 6gssA1 LEU 159 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 6gssA1 LEU 159 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.56 6gssA1 LEU 159 HG -0.10 0.24 0.04 -0.04 1.64 1.78 6gssA1 LEU 159 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.86 6gssA1 LEU 159 HD23 -0.14 -0.03 -0.06 -0.04 0.89 0.62 6gssA1 LEU 160 H 0.03 0.69 -0.02 -0.55 8.37 8.53 6gssA1 LEU 160 HA 0.05 -0.01 0.32 -0.75 4.35 3.96 6gssA1 LEU 160 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 6gssA1 LEU 160 HB3 0.08 -0.02 -0.00 -0.04 1.64 1.66 6gssA1 LEU 160 HG 0.03 0.12 0.04 -0.04 1.64 1.79 6gssA1 LEU 160 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 6gssA1 LEU 160 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 6gssA1 ILE 161 H -0.00 0.59 -0.18 -0.55 8.25 8.12 6gssA1 ILE 161 HA -0.01 0.07 0.52 -0.75 4.18 4.01 6gssA1 ILE 161 HB -0.22 -0.06 0.07 -0.04 1.89 1.64 6gssA1 ILE 161 HG12 -0.15 0.21 0.15 -0.04 1.49 1.66 6gssA1 ILE 161 HG13 -0.62 0.01 -0.13 -0.04 1.21 0.42 6gssA1 ILE 161 HG23 -0.05 0.04 0.02 -0.04 0.93 0.90 6gssA1 ILE 161 HD13 -0.65 -0.05 -0.06 -0.04 0.88 0.08 6gssA1 HIS 162 H 0.12 0.45 -0.28 -0.55 8.41 8.15 6gssA1 HIS 162 HA 0.12 0.03 0.59 -0.75 4.63 4.62 6gssA1 HIS 162 HB2 0.02 0.14 0.17 -0.04 3.26 3.56 6gssA1 HIS 162 HB3 0.09 -0.06 0.02 -0.04 3.20 3.21 6gssA1 HIS 162 HD2 0.34 -0.01 -0.01 -0.04 6.97 7.24 6gssA1 HIS 162 HE1 0.01 -0.06 -0.09 -0.04 7.75 7.57 6gssA1 GLU 163 H 0.10 0.46 -0.22 -0.55 8.60 8.40 6gssA1 GLU 163 HA 0.10 -0.06 0.28 -0.75 4.29 3.85 6gssA1 GLU 163 HB2 0.07 0.30 0.16 -0.04 2.09 2.57 6gssA1 GLU 163 HB3 0.06 -0.03 -0.07 -0.04 1.99 1.91 6gssA1 GLU 163 HG2 0.08 0.04 -0.03 -0.04 2.34 2.38 6gssA1 GLU 163 HG3 0.06 0.01 -0.05 -0.04 2.34 2.31 6gssA1 VAL 164 H 0.06 0.24 -0.42 -0.55 8.24 7.57 6gssA1 VAL 164 HA 0.05 0.03 0.48 -0.75 4.13 3.94 6gssA1 VAL 164 HB 0.05 0.15 0.15 -0.04 2.12 2.42 6gssA1 VAL 164 HG13 0.03 0.01 -0.06 -0.04 0.97 0.90 6gssA1 VAL 164 HG23 0.04 0.04 0.05 -0.04 0.95 1.03 6gssA1 LEU 165 H 0.08 0.27 -0.16 -0.55 8.37 8.02 6gssA1 LEU 165 HA 0.10 0.08 0.42 -0.75 4.35 4.19 6gssA1 LEU 165 HB2 0.13 0.03 0.13 -0.04 1.64 1.90 6gssA1 LEU 165 HB3 0.12 -0.00 0.18 -0.04 1.64 1.90 6gssA1 LEU 165 HG 0.08 0.02 -0.18 -0.04 1.64 1.52 6gssA1 LEU 165 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 6gssA1 LEU 165 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 6gssA1 ALA 166 H 0.13 0.76 -0.17 -0.55 8.40 8.57 6gssA1 ALA 166 HA 0.08 0.18 0.83 -0.75 4.34 4.68 6gssA1 ALA 166 HB3 0.14 -0.03 0.05 -0.04 1.41 1.54 6gssA1 PRO 167 HA 0.06 0.09 0.52 -0.51 4.44 4.61 6gssA1 PRO 167 HB2 0.04 -0.05 0.10 -0.04 2.28 2.33 6gssA1 PRO 167 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 6gssA1 PRO 167 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 6gssA1 PRO 167 HG3 0.05 0.18 0.11 -0.04 2.03 2.32 6gssA1 PRO 167 HD2 0.06 0.01 0.11 -0.04 3.68 3.81 6gssA1 PRO 167 HD3 0.07 0.34 -0.45 -0.04 3.65 3.57 6gssA1 GLY 168 H 0.06 0.12 0.23 -0.55 8.43 8.30 6gssA1 GLY 168 HA2 0.05 -0.04 0.36 -0.51 4.01 3.88 6gssA1 GLY 168 HA3 0.05 0.18 0.50 -0.51 4.01 4.23 6gssA1 CYS 169 H 0.09 0.65 -0.11 -0.55 8.50 8.58 6gssA1 CYS 169 HA 0.11 0.07 0.30 -0.75 4.58 4.31 6gssA1 CYS 169 HB2 0.14 -0.07 0.06 -0.04 2.97 3.06 6gssA1 CYS 169 HB3 0.13 0.17 0.11 -0.04 2.97 3.35 6gssA1 LEU 170 H 0.11 0.05 -0.43 -0.55 8.37 7.56 6gssA1 LEU 170 HA 0.32 0.15 0.61 -0.75 4.35 4.68 6gssA1 LEU 170 HB2 0.10 -0.00 -0.02 -0.04 1.64 1.67 6gssA1 LEU 170 HB3 0.12 0.01 -0.01 -0.04 1.64 1.71 6gssA1 LEU 170 HG 0.08 -0.05 -0.08 -0.04 1.64 1.56 6gssA1 LEU 170 HD13 0.06 0.02 -0.21 -0.04 0.93 0.77 6gssA1 LEU 170 HD23 0.07 0.01 -0.12 -0.04 0.89 0.80 6gssA1 ASP 171 H 0.08 0.64 -0.26 -0.55 8.40 8.32 6gssA1 ASP 171 HA 0.04 0.03 0.33 -0.75 4.63 4.28 6gssA1 ASP 171 HB2 0.02 0.14 0.12 -0.04 2.71 2.95 6gssA1 ASP 171 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.63 6gssA1 ALA 172 H -0.04 0.21 -0.28 -0.55 8.40 7.74 6gssA1 ALA 172 HA -0.19 0.11 0.51 -0.75 4.34 4.02 6gssA1 ALA 172 HB3 -0.43 0.01 0.07 -0.04 1.41 1.02 6gssA1 PHE 173 H 0.08 0.46 -0.65 -0.55 8.34 7.67 6gssA1 PHE 173 HA 0.00 0.22 0.94 -0.75 4.62 5.03 6gssA1 PHE 173 HB2 0.01 0.03 0.17 -0.04 3.15 3.32 6gssA1 PHE 173 HB3 0.01 -0.17 0.07 -0.04 3.06 2.92 6gssA1 PHE 173 HD2 0.00 0.00 -0.01 -0.04 7.28 7.24 6gssA1 PHE 173 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 6gssA1 PHE 173 HZ -0.01 0.04 0.05 -0.04 7.32 7.36 6gssA1 PRO 174 HA 0.05 0.09 0.34 -0.51 4.44 4.41 6gssA1 PRO 174 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 6gssA1 PRO 174 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 6gssA1 PRO 174 HG2 0.03 -0.07 0.10 -0.04 2.03 2.05 6gssA1 PRO 174 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 6gssA1 PRO 174 HD2 -0.00 0.19 0.21 -0.04 3.68 4.03 6gssA1 PRO 174 HD3 -0.03 0.22 -0.09 -0.04 3.65 3.70 6gssA1 LEU 175 H 0.07 0.12 -0.14 -0.55 8.37 7.88 6gssA1 LEU 175 HA 0.04 0.17 0.48 -0.75 4.35 4.28 6gssA1 LEU 175 HB2 0.04 -0.06 0.10 -0.04 1.64 1.68 6gssA1 LEU 175 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.58 6gssA1 LEU 175 HG -0.00 0.12 -0.11 -0.04 1.64 1.61 6gssA1 LEU 175 HD13 0.02 0.01 -0.08 -0.04 0.93 0.83 6gssA1 LEU 175 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 6gssA1 LEU 176 H 0.10 0.10 -0.16 -0.55 8.37 7.86 6gssA1 LEU 176 HA 0.02 0.05 0.32 -0.75 4.35 3.99 6gssA1 LEU 176 HB2 0.10 0.11 0.12 -0.04 1.64 1.92 6gssA1 LEU 176 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 6gssA1 LEU 176 HG -0.04 -0.07 -0.05 -0.04 1.64 1.44 6gssA1 LEU 176 HD13 -0.31 0.03 -0.02 -0.04 0.93 0.58 6gssA1 LEU 176 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.56 6gssA1 SER 177 H 0.11 0.61 -0.14 -0.55 8.46 8.49 6gssA1 SER 177 HA 0.08 -0.03 0.34 -0.75 4.49 4.13 6gssA1 SER 177 HB2 0.06 0.10 0.08 -0.04 3.95 4.15 6gssA1 SER 177 HB3 0.05 -0.06 -0.06 -0.04 3.93 3.82 6gssA1 ALA 178 H 0.06 0.57 -0.08 -0.55 8.40 8.40 6gssA1 ALA 178 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 6gssA1 ALA 178 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 6gssA1 TYR 179 H 0.16 0.56 -0.24 -0.55 8.29 8.22 6gssA1 TYR 179 HA -0.07 0.08 0.40 -0.75 4.56 4.21 6gssA1 TYR 179 HB2 -0.04 0.12 0.06 -0.04 3.06 3.16 6gssA1 TYR 179 HB3 -0.03 0.11 0.20 -0.04 2.98 3.22 6gssA1 TYR 179 HD2 -0.07 0.15 -0.09 -0.04 7.15 7.10 6gssA1 TYR 179 HE2 -0.04 -0.12 -0.07 -0.04 6.85 6.58 6gssA1 VAL 180 H 0.12 0.65 -0.07 -0.55 8.24 8.39 6gssA1 VAL 180 HA -0.13 -0.04 0.38 -0.75 4.13 3.58 6gssA1 VAL 180 HB 0.04 0.13 0.15 -0.04 2.12 2.40 6gssA1 VAL 180 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 6gssA1 VAL 180 HG23 0.09 0.03 0.01 -0.04 0.95 1.04 6gssA1 GLY 181 H -0.00 0.54 -0.15 -0.55 8.43 8.28 6gssA1 GLY 181 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 6gssA1 GLY 181 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 6gssA1 ARG 182 H -0.07 0.62 -0.21 -0.55 8.46 8.25 6gssA1 ARG 182 HA -0.06 0.00 0.39 -0.75 4.34 3.91 6gssA1 ARG 182 HB2 -0.07 0.12 0.13 -0.04 1.90 2.03 6gssA1 ARG 182 HB3 -0.16 0.06 0.15 -0.04 1.80 1.82 6gssA1 ARG 182 HG2 -0.14 -0.08 -0.12 -0.04 1.67 1.29 6gssA1 ARG 182 HG3 -0.09 -0.06 0.03 -0.04 1.67 1.51 6gssA1 ARG 182 HD2 -0.25 0.01 -0.05 -0.04 3.22 2.89 6gssA1 ARG 182 HD3 -0.17 -0.02 0.02 -0.04 3.22 3.00 6gssA1 LEU 183 H -0.24 0.67 -0.02 -0.55 8.37 8.24 6gssA1 LEU 183 HA -0.11 0.02 0.48 -0.75 4.35 3.98 6gssA1 LEU 183 HB2 -0.33 0.09 0.12 -0.04 1.64 1.48 6gssA1 LEU 183 HB3 -0.20 -0.10 0.01 -0.04 1.64 1.30 6gssA1 LEU 183 HG -0.76 0.22 0.04 -0.04 1.64 1.10 6gssA1 LEU 183 HD13 -0.48 -0.06 -0.05 -0.04 0.93 0.30 6gssA1 LEU 183 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 6gssA1 SER 184 H -0.09 0.67 -0.16 -0.55 8.46 8.33 6gssA1 SER 184 HA -0.03 -0.03 0.31 -0.75 4.49 3.98 6gssA1 SER 184 HB2 -0.03 0.12 0.04 -0.04 3.95 4.04 6gssA1 SER 184 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.82 6gssA1 ALA 185 H -0.04 0.31 -0.65 -0.55 8.40 7.47 6gssA1 ALA 185 HA -0.01 0.09 0.66 -0.75 4.34 4.34 6gssA1 ALA 185 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 6gssA1 ARG 186 H -0.01 0.41 -0.29 -0.55 8.46 8.02 6gssA1 ARG 186 HA 0.02 0.07 0.46 -0.75 4.34 4.13 6gssA1 ARG 186 HB2 0.04 -0.19 0.07 -0.04 1.90 1.78 6gssA1 ARG 186 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 6gssA1 ARG 186 HG2 0.01 0.04 0.12 -0.04 1.67 1.81 6gssA1 ARG 186 HG3 -0.01 0.71 0.31 -0.04 1.67 2.64 6gssA1 ARG 186 HD2 0.02 -0.07 0.05 -0.04 3.22 3.18 6gssA1 ARG 186 HD3 0.06 -0.07 0.04 -0.04 3.22 3.21 6gssA1 PRO 187 HA 0.02 0.11 0.35 -0.51 4.44 4.41 6gssA1 PRO 187 HB2 0.03 -0.08 0.20 -0.04 2.28 2.38 6gssA1 PRO 187 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 6gssA1 PRO 187 HG2 0.02 0.03 0.13 -0.04 2.03 2.17 6gssA1 PRO 187 HG3 0.02 0.09 0.16 -0.04 2.03 2.26 6gssA1 PRO 187 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 6gssA1 PRO 187 HD3 0.02 0.21 0.31 -0.04 3.65 4.15 6gssA1 LYS 188 H 0.04 0.16 0.00 -0.55 8.42 8.07 6gssA1 LYS 188 HA 0.06 0.05 0.39 -0.75 4.32 4.07 6gssA1 LYS 188 HB2 0.05 0.01 0.15 -0.04 1.87 2.03 6gssA1 LYS 188 HB3 0.05 0.16 -0.02 -0.04 1.79 1.93 6gssA1 LYS 188 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 6gssA1 LYS 188 HG3 0.04 -0.09 0.10 -0.04 1.46 1.46 6gssA1 LYS 188 HD2 0.03 0.25 0.07 -0.04 1.69 2.01 6gssA1 LYS 188 HD3 0.04 0.06 0.05 -0.04 1.68 1.78 6gssA1 LYS 188 HE2 0.03 -0.05 0.02 -0.04 2.99 2.96 6gssA1 LYS 188 HE3 0.03 0.04 -0.04 -0.04 2.99 2.99 6gssA1 LEU 189 H 0.06 0.11 -0.27 -0.55 8.37 7.72 6gssA1 LEU 189 HA 0.11 -0.00 0.37 -0.75 4.35 4.08 6gssA1 LEU 189 HB2 0.09 -0.08 0.07 -0.04 1.64 1.68 6gssA1 LEU 189 HB3 0.05 0.22 0.06 -0.04 1.64 1.92 6gssA1 LEU 189 HG 0.04 0.04 -0.12 -0.04 1.64 1.56 6gssA1 LEU 189 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 6gssA1 LEU 189 HD23 0.09 0.05 -0.08 -0.04 0.89 0.91 6gssA1 LYS 190 H 0.04 0.76 -0.16 -0.55 8.42 8.50 6gssA1 LYS 190 HA 0.00 0.07 0.37 -0.75 4.32 4.02 6gssA1 LYS 190 HB2 0.01 0.14 -0.09 -0.04 1.87 1.88 6gssA1 LYS 190 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 6gssA1 LYS 190 HG2 0.01 -0.09 -0.21 -0.04 1.46 1.13 6gssA1 LYS 190 HG3 0.00 0.03 0.03 -0.04 1.46 1.47 6gssA1 LYS 190 HD2 0.01 0.07 -0.02 -0.04 1.69 1.71 6gssA1 LYS 190 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.55 6gssA1 LYS 190 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 6gssA1 LYS 190 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 6gssA1 ALA 191 H 0.05 0.51 -0.15 -0.55 8.40 8.27 6gssA1 ALA 191 HA 0.03 0.01 0.37 -0.75 4.34 3.99 6gssA1 ALA 191 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 6gssA1 PHE 192 H 0.20 0.52 -0.18 -0.55 8.34 8.33 6gssA1 PHE 192 HA 0.04 -0.04 0.39 -0.75 4.62 4.25 6gssA1 PHE 192 HB2 0.07 0.02 0.09 -0.04 3.15 3.29 6gssA1 PHE 192 HB3 -0.01 0.11 0.16 -0.04 3.06 3.27 6gssA1 PHE 192 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 6gssA1 PHE 192 HE2 0.24 -0.02 -0.15 -0.04 7.38 7.41 6gssA1 PHE 192 HZ 0.34 -0.01 -0.18 -0.04 7.32 7.43 6gssA1 LEU 193 H -0.02 0.71 -0.08 -0.55 8.37 8.44 6gssA1 LEU 193 HA -0.84 -0.04 0.36 -0.75 4.35 3.07 6gssA1 LEU 193 HB2 -0.11 0.16 0.10 -0.04 1.64 1.75 6gssA1 LEU 193 HB3 -0.22 -0.07 0.05 -0.04 1.64 1.36 6gssA1 LEU 193 HG -0.07 0.17 0.05 -0.04 1.64 1.75 6gssA1 LEU 193 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 6gssA1 LEU 193 HD23 -0.65 -0.04 -0.04 -0.04 0.89 0.12 6gssA1 ALA 194 H -0.06 0.36 -0.49 -0.55 8.40 7.66 6gssA1 ALA 194 HA -0.00 0.10 0.75 -0.75 4.34 4.43 6gssA1 ALA 194 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 6gssA1 SER 195 H -0.10 0.37 -0.17 -0.55 8.46 8.01 6gssA1 SER 195 HA -0.01 0.11 0.50 -0.75 4.49 4.34 6gssA1 SER 195 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.94 6gssA1 SER 195 HB3 -0.01 0.17 0.14 -0.04 3.93 4.18 6gssA1 PRO 196 HA -0.01 0.08 0.37 -0.51 4.44 4.38 6gssA1 PRO 196 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 6gssA1 PRO 196 HB3 -0.00 0.05 0.06 -0.04 2.02 2.08 6gssA1 PRO 196 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 6gssA1 PRO 196 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 6gssA1 PRO 196 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 6gssA1 PRO 196 HD3 -0.00 0.21 0.26 -0.04 3.65 4.08 6gssA1 GLU 197 H -0.01 0.11 -0.22 -0.55 8.60 7.94 6gssA1 GLU 197 HA 0.03 0.05 0.29 -0.75 4.29 3.90 6gssA1 GLU 197 HB2 0.03 -0.03 0.05 -0.04 2.09 2.09 6gssA1 GLU 197 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 6gssA1 GLU 197 HG2 0.25 0.03 -0.22 -0.04 2.34 2.36 6gssA1 GLU 197 HG3 0.10 -0.02 -0.02 -0.04 2.34 2.36 6gssA1 TYR 198 H -0.05 0.25 -0.48 -0.55 8.29 7.46 6gssA1 TYR 198 HA -0.09 0.09 0.72 -0.75 4.56 4.53 6gssA1 TYR 198 HB2 -0.94 -0.09 -0.07 -0.04 3.06 1.92 6gssA1 TYR 198 HB3 -0.40 0.20 0.10 -0.04 2.98 2.84 6gssA1 TYR 198 HD2 -0.04 0.07 -0.09 -0.04 7.15 7.05 6gssA1 TYR 198 HE2 0.04 -0.05 -0.05 -0.04 6.85 6.75 6gssA1 VAL 199 H 0.07 0.59 0.04 -0.55 8.24 8.40 6gssA1 VAL 199 HA -0.04 0.03 0.29 -0.75 4.13 3.65 6gssA1 VAL 199 HB 0.01 -0.04 -0.06 -0.04 2.12 2.00 6gssA1 VAL 199 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.78 6gssA1 VAL 199 HG23 0.10 0.02 -0.02 -0.04 0.95 1.00 6gssA1 ASN 200 H -0.03 0.51 -0.23 -0.55 8.53 8.24 6gssA1 ASN 200 HA -0.03 0.11 0.56 -0.75 4.76 4.65 6gssA1 ASN 200 HB2 -0.01 0.18 0.05 -0.04 2.88 3.05 6gssA1 ASN 200 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 6gssA1 ASN 200 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 6gssA1 ASN 200 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 6gssA1 LEU 201 H -0.11 0.49 -0.57 -0.55 8.37 7.63 6gssA1 LEU 201 HA -0.03 0.15 0.77 -0.75 4.35 4.49 6gssA1 LEU 201 HB2 -0.08 0.17 -0.05 -0.04 1.64 1.64 6gssA1 LEU 201 HB3 -0.07 -0.11 -0.19 -0.04 1.64 1.23 6gssA1 LEU 201 HG 0.03 -0.01 -0.46 -0.04 1.64 1.16 6gssA1 LEU 201 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 6gssA1 LEU 201 HD23 0.09 0.03 -0.19 -0.04 0.89 0.77 6gssA1 PRO 202 HA -0.05 0.10 0.56 -0.51 4.44 4.54 6gssA1 PRO 202 HB2 -0.04 0.06 0.08 -0.04 2.28 2.35 6gssA1 PRO 202 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 6gssA1 PRO 202 HG2 -0.02 -0.11 0.07 -0.04 2.03 1.93 6gssA1 PRO 202 HG3 -0.02 0.00 0.10 -0.04 2.03 2.07 6gssA1 PRO 202 HD2 -0.01 0.30 0.33 -0.04 3.68 4.26 6gssA1 PRO 202 HD3 -0.02 0.14 0.18 -0.04 3.65 3.90 6gssA1 ILE 203 H -0.04 0.17 0.17 -0.55 8.25 8.00 6gssA1 ILE 203 HA -0.03 0.04 0.52 -0.75 4.18 3.97 6gssA1 ILE 203 HB -0.00 0.01 0.17 -0.04 1.89 2.03 6gssA1 ILE 203 HG12 -0.05 0.01 0.06 -0.04 1.49 1.47 6gssA1 ILE 203 HG13 -0.05 0.06 0.11 -0.04 1.21 1.30 6gssA1 ILE 203 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.87 6gssA1 ILE 203 HD13 0.01 0.01 0.05 -0.04 0.88 0.91 6gssA1 ASN 204 H -0.03 0.18 0.00 -0.55 8.53 8.14 6gssA1 ASN 204 HA 0.10 0.14 0.90 -0.75 4.76 5.14 6gssA1 ASN 204 HB2 -0.17 0.18 0.06 -0.04 2.88 2.90 6gssA1 ASN 204 HB3 -0.19 -0.12 0.11 -0.04 2.79 2.55 6gssA1 ASN 204 HD21 0.13 -0.00 -0.06 -0.04 7.03 7.06 6gssA1 ASN 204 HD22 -0.13 0.58 0.12 -0.04 7.74 8.27 6gssA1 GLY 205 H 0.24 0.15 0.12 -0.55 8.43 8.39 6gssA1 GLY 205 HA2 -0.03 0.19 0.44 -0.51 4.01 4.10 6gssA1 GLY 205 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 6gssA1 ASN 206 H -0.04 0.04 -0.17 -0.55 8.53 7.81 6gssA1 ASN 206 HA -0.02 0.27 0.86 -0.75 4.76 5.12 6gssA1 ASN 206 HB2 -0.05 0.06 0.19 -0.04 2.88 3.04 6gssA1 ASN 206 HB3 0.11 0.00 0.04 -0.04 2.79 2.90 6gssA1 ASN 206 HD21 -0.37 0.41 0.08 -0.04 7.03 7.11 6gssA1 ASN 206 HD22 -0.11 0.00 0.10 -0.04 7.74 7.69 6gssA1 GLY 207 H -0.09 0.21 -0.39 -0.55 8.43 7.62 6gssA1 GLY 207 HA2 -0.09 0.05 0.26 -0.51 4.01 3.72 6gssA1 GLY 207 HA3 -0.10 0.12 0.38 -0.51 4.01 3.91 6gssA1 LYS 208 H -0.25 -0.05 -0.56 -0.55 8.42 7.00 6gssA1 LYS 208 HA -0.40 0.15 0.71 -0.75 4.32 4.03 6gssA1 LYS 208 HB2 -0.46 -0.01 0.04 -0.04 1.87 1.39 6gssA1 LYS 208 HB3 -1.02 -0.03 0.06 -0.04 1.79 0.76 6gssA1 LYS 208 HG2 -0.44 0.02 -0.04 -0.04 1.46 0.95 6gssA1 LYS 208 HG3 -0.28 0.14 -0.09 -0.04 1.46 1.18 6gssA1 LYS 208 HD2 -0.24 0.22 0.10 -0.04 1.69 1.73 6gssA1 LYS 208 HD3 -0.42 -0.11 0.05 -0.04 1.68 1.16 6gssA1 LYS 208 HE2 -0.15 -0.01 0.02 -0.04 2.99 2.80 6gssA1 LYS 208 HE3 -0.12 0.07 0.04 -0.04 2.99 2.94 6gssA1 GLN 209 H -0.32 0.15 0.06 -0.55 8.47 7.81 6gssA1 GLN 209 HA -0.06 0.08 0.25 -0.75 4.36 3.88 6gssA1 GLN 209 HB2 0.00 0.04 0.04 -0.04 2.15 2.19 6gssA1 GLN 209 HB3 -0.06 -0.01 -0.12 -0.04 2.02 1.79 6gssA1 GLN 209 HG2 -0.10 0.06 -0.22 -0.04 2.40 2.10 6gssA1 GLN 209 HG3 -0.04 0.06 0.00 -0.04 2.39 2.37 6gssA1 GLN 209 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 6gssA1 GLN 209 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67