============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 16 1.040 -9.484 -4.169 28.588 -99.200 -91.000 TRP6 16 1.020 -10.668 -3.502 26.654 -99.200 -91.000 HIS 20 0.900 -13.015 -6.379 29.247 -99.200 -91.000 PHE 22 1.000 -18.844 -11.948 26.261 -99.200 -91.000 PHE 24 1.000 -14.494 -5.170 21.365 -99.200 -91.000 TRP 41 1.040 -1.218 -2.287 26.436 -99.200 -91.000 TRP6 41 1.020 -3.181 -2.100 27.742 -99.200 -91.000 TRP 53 1.040 -16.294 -7.380 8.674 -99.200 -91.000 TRP6 53 1.020 -13.972 -7.421 8.226 -99.200 -91.000 PHE 58 1.000 -12.060 -10.348 12.305 -99.200 -91.000 PHE 64 1.000 -0.594 2.090 24.019 -99.200 -91.000 TYR 68 0.840 -0.829 6.559 25.382 -99.200 -91.000 PHE 77 1.000 -7.260 -5.470 12.571 -99.200 -91.000 PHE 82 1.000 -10.360 -8.428 0.874 -99.200 -91.000 HIS 83 0.900 -11.585 -2.506 6.663 -99.200 -91.000 TYR 87 0.840 -1.108 2.066 5.431 -99.200 -91.000 TRP 103 1.040 -3.667 11.033 20.131 -99.200 -91.000 TRP6 103 1.020 -4.523 9.118 21.225 -99.200 -91.000 TYR 134 0.840 -10.765 2.217 -3.766 -99.200 -91.000 TYR 137 0.840 -16.829 -1.245 -0.283 -99.200 -91.000 TYR 144 0.840 -15.204 -5.691 1.073 -99.200 -91.000 PHE 155 1.000 -7.617 -14.408 10.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2grqA1 MET 1 HA 0.01 -0.07 0.20 -0.75 4.52 3.91 2grqA1 MET 1 HB2 0.01 0.02 0.11 -0.04 2.15 2.26 2grqA1 MET 1 HB3 0.01 -0.01 0.16 -0.04 2.03 2.15 2grqA1 MET 1 HG2 0.01 0.01 0.05 -0.04 2.63 2.66 2grqA1 MET 1 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 2grqA1 MET 1 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 2grqA1 SER 2 H 0.02 0.19 0.11 -0.55 8.46 8.24 2grqA1 SER 2 HA 0.04 0.37 0.96 -0.75 4.49 5.10 2grqA1 SER 2 HB2 0.05 -0.03 0.20 -0.04 3.95 4.13 2grqA1 SER 2 HB3 0.04 0.03 0.08 -0.04 3.93 4.04 2grqA1 GLY 3 H 0.02 0.16 -0.22 -0.55 8.43 7.85 2grqA1 GLY 3 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 2grqA1 GLY 3 HA3 0.02 0.09 0.28 -0.51 4.01 3.89 2grqA1 ILE 4 H 0.03 0.17 -0.22 -0.55 8.25 7.68 2grqA1 ILE 4 HA 0.02 0.06 0.50 -0.75 4.18 4.01 2grqA1 ILE 4 HB 0.03 0.10 0.08 -0.04 1.89 2.06 2grqA1 ILE 4 HG12 0.01 0.00 0.01 -0.04 1.49 1.47 2grqA1 ILE 4 HG13 0.02 -0.10 0.02 -0.04 1.21 1.10 2grqA1 ILE 4 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 2grqA1 ILE 4 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 2grqA1 ALA 5 H 0.07 0.14 -0.13 -0.55 8.40 7.94 2grqA1 ALA 5 HA 0.18 0.11 0.34 -0.75 4.34 4.22 2grqA1 ALA 5 HB3 0.16 0.04 0.07 -0.04 1.41 1.64 2grqA1 LEU 6 H 0.05 0.59 -0.11 -0.55 8.37 8.35 2grqA1 LEU 6 HA 0.04 0.00 0.35 -0.75 4.35 3.99 2grqA1 LEU 6 HB2 0.03 0.08 0.06 -0.04 1.64 1.77 2grqA1 LEU 6 HB3 0.03 -0.03 0.00 -0.04 1.64 1.59 2grqA1 LEU 6 HG 0.04 0.18 -0.01 -0.04 1.64 1.80 2grqA1 LEU 6 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2grqA1 LEU 6 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 2grqA1 SER 7 H 0.04 0.46 -0.25 -0.55 8.46 8.16 2grqA1 SER 7 HA 0.03 0.01 0.46 -0.75 4.49 4.23 2grqA1 SER 7 HB2 0.03 0.13 0.22 -0.04 3.95 4.28 2grqA1 SER 7 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2grqA1 ARG 8 H 0.05 0.52 -0.10 -0.55 8.46 8.38 2grqA1 ARG 8 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2grqA1 ARG 8 HB2 -0.00 -0.01 0.12 -0.04 1.90 1.96 2grqA1 ARG 8 HB3 0.08 0.16 0.18 -0.04 1.80 2.18 2grqA1 ARG 8 HG2 -0.09 0.02 -0.04 -0.04 1.67 1.52 2grqA1 ARG 8 HG3 0.21 -0.03 -0.34 -0.04 1.67 1.47 2grqA1 ARG 8 HD2 0.05 -0.09 0.04 -0.04 3.22 3.18 2grqA1 ARG 8 HD3 -0.02 0.02 0.03 -0.04 3.22 3.20 2grqA1 LEU 9 H 0.08 0.71 -0.06 -0.55 8.37 8.55 2grqA1 LEU 9 HA 0.03 -0.01 0.39 -0.75 4.35 4.00 2grqA1 LEU 9 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 2grqA1 LEU 9 HB3 0.13 -0.00 0.02 -0.04 1.64 1.75 2grqA1 LEU 9 HG -0.07 0.06 0.04 -0.04 1.64 1.63 2grqA1 LEU 9 HD13 -0.32 0.04 -0.23 -0.04 0.93 0.37 2grqA1 LEU 9 HD23 -1.35 -0.01 -0.02 -0.04 0.89 -0.53 2grqA1 ALA 10 H 0.07 0.60 -0.23 -0.55 8.40 8.29 2grqA1 ALA 10 HA 0.07 -0.00 0.46 -0.75 4.34 4.12 2grqA1 ALA 10 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 2grqA1 GLN 11 H 0.08 0.45 -0.20 -0.55 8.47 8.25 2grqA1 GLN 11 HA 0.08 0.02 0.57 -0.75 4.36 4.27 2grqA1 GLN 11 HB2 0.06 0.17 0.19 -0.04 2.15 2.53 2grqA1 GLN 11 HB3 0.06 -0.06 0.07 -0.04 2.02 2.05 2grqA1 GLN 11 HG2 0.04 0.21 0.11 -0.04 2.40 2.72 2grqA1 GLN 11 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 2grqA1 GLN 11 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2grqA1 GLN 11 HE22 0.03 0.03 -0.01 -0.04 7.69 7.71 2grqA1 GLU 12 H 0.13 0.50 -0.05 -0.55 8.60 8.63 2grqA1 GLU 12 HA 0.15 0.01 0.54 -0.75 4.29 4.25 2grqA1 GLU 12 HB2 0.08 0.11 0.16 -0.04 2.09 2.40 2grqA1 GLU 12 HB3 0.05 -0.10 0.06 -0.04 1.99 1.96 2grqA1 GLU 12 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 2grqA1 GLU 12 HG3 0.09 0.11 -0.04 -0.04 2.34 2.46 2grqA1 ARG 13 H 0.28 0.52 -0.24 -0.55 8.46 8.47 2grqA1 ARG 13 HA 0.49 0.06 0.51 -0.75 4.34 4.64 2grqA1 ARG 13 HB2 0.07 0.00 0.13 -0.04 1.90 2.06 2grqA1 ARG 13 HB3 0.11 0.15 0.22 -0.04 1.80 2.24 2grqA1 ARG 13 HG2 0.04 -0.01 -0.23 -0.04 1.67 1.42 2grqA1 ARG 13 HG3 -0.12 0.01 0.07 -0.04 1.67 1.59 2grqA1 ARG 13 HD2 -0.29 -0.02 0.03 -0.04 3.22 2.90 2grqA1 ARG 13 HD3 -0.07 -0.00 0.04 -0.04 3.22 3.15 2grqA1 LYS 14 H 0.14 0.42 -0.08 -0.55 8.42 8.35 2grqA1 LYS 14 HA 0.10 0.03 0.41 -0.75 4.32 4.11 2grqA1 LYS 14 HB2 0.08 0.07 0.18 -0.04 1.87 2.17 2grqA1 LYS 14 HB3 0.07 -0.04 0.05 -0.04 1.79 1.83 2grqA1 LYS 14 HG2 0.05 -0.04 0.06 -0.04 1.46 1.49 2grqA1 LYS 14 HG3 0.07 0.29 0.17 -0.04 1.46 1.94 2grqA1 LYS 14 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 2grqA1 LYS 14 HD3 0.04 -0.03 0.02 -0.04 1.68 1.67 2grqA1 LYS 14 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 2grqA1 LYS 14 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2grqA1 ALA 15 H 0.16 0.50 -0.22 -0.55 8.40 8.30 2grqA1 ALA 15 HA 0.09 0.01 0.45 -0.75 4.34 4.14 2grqA1 ALA 15 HB3 0.13 -0.00 0.12 -0.04 1.41 1.62 2grqA1 TRP 16 H 0.40 0.56 -0.11 -0.55 7.97 8.28 2grqA1 TRP 16 HA 0.13 0.08 0.41 -0.75 4.62 4.49 2grqA1 TRP 16 HB2 0.17 -0.10 0.15 -0.04 3.23 3.41 2grqA1 TRP 16 HB3 0.20 0.10 0.22 -0.04 3.23 3.71 2grqA1 TRP 16 HD1 -0.02 0.03 -0.15 -0.04 7.22 7.04 2grqA1 TRP 16 HE1 -0.40 -0.08 -0.07 -0.04 10.20 9.61 2grqA1 TRP 16 HE3 0.07 -0.10 -0.00 -0.04 7.59 7.51 2grqA1 TRP 16 HZ2 0.01 0.02 -0.51 -0.04 7.44 6.92 2grqA1 TRP 16 HZ3 -0.03 -0.12 -0.04 -0.04 7.13 6.90 2grqA1 TRP 16 HH2 0.06 0.01 -0.10 -0.04 7.19 7.12 2grqA1 ARG 17 H 0.30 0.59 -0.13 -0.55 8.46 8.68 2grqA1 ARG 17 HA 0.16 0.00 0.33 -0.75 4.34 4.08 2grqA1 ARG 17 HB2 0.12 0.07 0.13 -0.04 1.90 2.18 2grqA1 ARG 17 HB3 0.10 -0.07 0.01 -0.04 1.80 1.80 2grqA1 ARG 17 HG2 0.15 -0.05 0.04 -0.04 1.67 1.77 2grqA1 ARG 17 HG3 0.25 0.12 0.11 -0.04 1.67 2.11 2grqA1 ARG 17 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.14 2grqA1 ARG 17 HD3 0.08 -0.02 -0.13 -0.04 3.22 3.11 2grqA1 LYS 18 H 0.09 0.38 -0.34 -0.55 8.42 7.99 2grqA1 LYS 18 HA 0.02 -0.04 0.44 -0.75 4.32 3.98 2grqA1 LYS 18 HB2 0.04 0.06 0.16 -0.04 1.87 2.09 2grqA1 LYS 18 HB3 0.03 0.12 0.16 -0.04 1.79 2.06 2grqA1 LYS 18 HG2 -0.00 -0.02 -0.08 -0.04 1.46 1.32 2grqA1 LYS 18 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 2grqA1 LYS 18 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2grqA1 LYS 18 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2grqA1 LYS 18 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2grqA1 LYS 18 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2grqA1 ASP 19 H -0.03 0.52 -0.18 -0.55 8.40 8.16 2grqA1 ASP 19 HA -0.18 0.03 0.50 -0.75 4.63 4.22 2grqA1 ASP 19 HB2 -0.06 0.09 -0.21 -0.04 2.71 2.48 2grqA1 ASP 19 HB3 -0.07 -0.07 -0.00 -0.04 2.70 2.52 2grqA1 HIS 20 H -0.58 0.26 0.17 -0.55 8.41 7.71 2grqA1 HIS 20 HA -0.54 0.05 0.64 -0.75 4.63 4.03 2grqA1 HIS 20 HB2 -2.30 -0.05 0.08 -0.04 3.26 0.95 2grqA1 HIS 20 HB3 -2.01 0.12 -0.07 -0.04 3.20 1.19 2grqA1 HIS 20 HD2 -0.14 0.24 -0.20 -0.04 6.97 6.82 2grqA1 HIS 20 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 2grqA1 PRO 21 HA -0.07 -0.01 0.53 -0.51 4.44 4.39 2grqA1 PRO 21 HB2 -0.16 0.13 0.01 -0.04 2.28 2.21 2grqA1 PRO 21 HB3 -0.20 -0.01 0.10 -0.04 2.02 1.87 2grqA1 PRO 21 HG2 -0.71 0.03 0.08 -0.04 2.03 1.39 2grqA1 PRO 21 HG3 -0.77 0.02 0.06 -0.04 2.03 1.30 2grqA1 PRO 21 HD2 -0.57 0.10 0.21 -0.04 3.68 3.38 2grqA1 PRO 21 HD3 -0.25 0.08 0.14 -0.04 3.65 3.58 2grqA1 PHE 22 H 0.19 0.05 0.21 -0.55 8.34 8.25 2grqA1 PHE 22 HA 0.04 0.09 0.44 -0.75 4.62 4.44 2grqA1 PHE 22 HB2 -0.01 0.01 0.17 -0.04 3.15 3.29 2grqA1 PHE 22 HB3 0.06 -0.03 0.13 -0.04 3.06 3.18 2grqA1 PHE 22 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 2grqA1 PHE 22 HE2 0.04 0.00 -0.00 -0.04 7.38 7.38 2grqA1 PHE 22 HZ 0.04 -0.00 0.00 -0.04 7.32 7.32 2grqA1 GLY 23 H -0.69 0.15 0.16 -0.55 8.43 7.49 2grqA1 GLY 23 HA2 -0.48 -0.03 0.35 -0.51 4.01 3.34 2grqA1 GLY 23 HA3 -0.22 0.12 0.60 -0.51 4.01 4.00 2grqA1 PHE 24 H 0.48 0.34 -0.47 -0.55 8.34 8.13 2grqA1 PHE 24 HA 0.16 0.24 0.71 -0.75 4.62 4.98 2grqA1 PHE 24 HB2 0.40 0.17 0.04 -0.04 3.15 3.72 2grqA1 PHE 24 HB3 0.61 -0.06 -0.02 -0.04 3.06 3.55 2grqA1 PHE 24 HD2 0.19 0.08 -0.16 -0.04 7.28 7.36 2grqA1 PHE 24 HE2 0.12 0.02 -0.11 -0.04 7.38 7.37 2grqA1 PHE 24 HZ 0.11 -0.03 -0.04 -0.04 7.32 7.31 2grqA1 VAL 25 H 0.28 0.55 0.36 -0.55 8.24 8.88 2grqA1 VAL 25 HA 0.30 0.17 0.85 -0.75 4.13 4.70 2grqA1 VAL 25 HB 0.08 -0.08 0.04 -0.04 2.12 2.11 2grqA1 VAL 25 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 2grqA1 VAL 25 HG23 0.08 0.04 -0.25 -0.04 0.95 0.77 2grqA1 ALA 26 H 0.13 0.24 -0.02 -0.55 8.40 8.21 2grqA1 ALA 26 HA -0.08 0.13 0.56 -0.75 4.34 4.20 2grqA1 ALA 26 HB3 -1.26 0.00 -0.06 -0.04 1.41 0.06 2grqA1 VAL 27 H -0.01 0.65 0.18 -0.55 8.24 8.51 2grqA1 VAL 27 HA -0.39 0.21 0.98 -0.75 4.13 4.16 2grqA1 VAL 27 HB -0.16 0.08 0.04 -0.04 2.12 2.04 2grqA1 VAL 27 HG13 -0.01 -0.04 -0.18 -0.04 0.97 0.70 2grqA1 VAL 27 HG23 -0.05 0.01 0.03 -0.04 0.95 0.89 2grqA1 PRO 28 HA -0.83 0.07 0.54 -0.51 4.44 3.71 2grqA1 PRO 28 HB2 -0.46 -0.02 0.01 -0.04 2.28 1.76 2grqA1 PRO 28 HB3 -0.64 0.03 -0.12 -0.04 2.02 1.26 2grqA1 PRO 28 HG2 -0.81 -0.00 0.04 -0.04 2.03 1.21 2grqA1 PRO 28 HG3 -2.67 0.04 0.00 -0.04 2.03 -0.63 2grqA1 PRO 28 HD2 -0.58 0.10 0.22 -0.04 3.68 3.38 2grqA1 PRO 28 HD3 -1.29 0.18 0.16 -0.04 3.65 2.66 2grqA1 THR 29 H -0.14 0.73 0.49 -0.55 8.28 8.81 2grqA1 THR 29 HA -0.09 0.08 0.56 -0.75 4.39 4.19 2grqA1 THR 29 HB -0.03 -0.05 0.18 -0.04 4.32 4.38 2grqA1 THR 29 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 2grqA1 LYS 30 H -0.05 0.15 0.18 -0.55 8.42 8.15 2grqA1 LYS 30 HA -0.06 0.18 0.98 -0.75 4.32 4.66 2grqA1 LYS 30 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.76 2grqA1 LYS 30 HB3 -0.04 0.07 -0.04 -0.04 1.79 1.74 2grqA1 LYS 30 HG2 -0.06 -0.06 -0.11 -0.04 1.46 1.19 2grqA1 LYS 30 HG3 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2grqA1 LYS 30 HD2 -0.05 0.16 -0.17 -0.04 1.69 1.59 2grqA1 LYS 30 HD3 -0.08 0.02 -0.28 -0.04 1.68 1.29 2grqA1 LYS 30 HE2 -0.08 0.05 -0.08 -0.04 2.99 2.84 2grqA1 LYS 30 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.82 2grqA1 ASN 31 H -0.03 0.77 0.13 -0.55 8.53 8.85 2grqA1 ASN 31 HA -0.01 0.15 0.60 -0.75 4.76 4.75 2grqA1 ASN 31 HB2 -0.02 -0.09 -0.01 -0.04 2.88 2.72 2grqA1 ASN 31 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.80 2grqA1 ASN 31 HD21 -0.01 0.02 -0.21 -0.04 7.03 6.78 2grqA1 ASN 31 HD22 -0.02 -0.07 -0.32 -0.04 7.74 7.28 2grqA1 PRO 32 HA -0.01 0.14 0.41 -0.51 4.44 4.46 2grqA1 PRO 32 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 2grqA1 PRO 32 HB3 -0.01 0.06 0.10 -0.04 2.02 2.12 2grqA1 PRO 32 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2grqA1 PRO 32 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2grqA1 PRO 32 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2grqA1 PRO 32 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 2grqA1 ASP 33 H -0.01 0.05 -0.32 -0.55 8.40 7.57 2grqA1 ASP 33 HA -0.01 0.19 0.55 -0.75 4.63 4.60 2grqA1 ASP 33 HB2 -0.01 0.04 0.14 -0.04 2.71 2.85 2grqA1 ASP 33 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.70 2grqA1 GLY 34 H -0.02 0.55 -0.53 -0.55 8.43 7.90 2grqA1 GLY 34 HA2 -0.02 0.06 0.28 -0.51 4.01 3.82 2grqA1 GLY 34 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 2grqA1 THR 35 H -0.02 -0.04 -0.42 -0.55 8.28 7.25 2grqA1 THR 35 HA -0.03 0.13 0.49 -0.75 4.39 4.23 2grqA1 THR 35 HB -0.02 0.03 0.09 -0.04 4.32 4.38 2grqA1 THR 35 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2grqA1 MET 36 H -0.05 0.09 0.16 -0.55 8.47 8.13 2grqA1 MET 36 HA -0.09 0.26 0.58 -0.75 4.52 4.52 2grqA1 MET 36 HB2 -0.07 -0.07 0.15 -0.04 2.15 2.11 2grqA1 MET 36 HB3 -0.12 -0.04 -0.14 -0.04 2.03 1.68 2grqA1 MET 36 HG2 -0.16 0.18 -0.03 -0.04 2.63 2.57 2grqA1 MET 36 HG3 -0.09 -0.01 0.02 -0.04 2.56 2.43 2grqA1 MET 36 HE3 -0.06 -0.01 0.02 -0.04 2.10 2.01 2grqA1 ASN 37 H -0.10 0.96 0.15 -0.55 8.53 9.00 2grqA1 ASN 37 HA -0.02 0.08 0.77 -0.75 4.76 4.84 2grqA1 ASN 37 HB2 -0.02 0.00 -0.22 -0.04 2.88 2.60 2grqA1 ASN 37 HB3 -0.03 0.10 -0.01 -0.04 2.79 2.81 2grqA1 ASN 37 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 2grqA1 ASN 37 HD22 0.01 0.08 -0.09 -0.04 7.74 7.70 2grqA1 LEU 38 H -0.01 0.24 -0.07 -0.55 8.37 7.99 2grqA1 LEU 38 HA -0.06 0.14 0.37 -0.75 4.35 4.04 2grqA1 LEU 38 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 2grqA1 LEU 38 HB3 0.11 0.01 0.01 -0.04 1.64 1.73 2grqA1 LEU 38 HG -0.05 -0.01 -0.09 -0.04 1.64 1.46 2grqA1 LEU 38 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2grqA1 LEU 38 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.69 2grqA1 MET 39 H 0.08 0.01 -0.46 -0.55 8.47 7.56 2grqA1 MET 39 HA 0.18 0.15 0.59 -0.75 4.52 4.68 2grqA1 MET 39 HB2 0.08 0.00 -0.03 -0.04 2.15 2.16 2grqA1 MET 39 HB3 0.10 0.16 0.13 -0.04 2.03 2.38 2grqA1 MET 39 HG2 0.05 -0.10 -0.05 -0.04 2.63 2.49 2grqA1 MET 39 HG3 0.05 0.01 -0.04 -0.04 2.56 2.53 2grqA1 MET 39 HE3 0.07 0.07 -0.25 -0.04 2.10 1.96 2grqA1 ASN 40 H 0.22 0.39 -0.33 -0.55 8.53 8.26 2grqA1 ASN 40 HA 0.18 0.27 0.96 -0.75 4.76 5.42 2grqA1 ASN 40 HB2 0.06 -0.03 -0.15 -0.04 2.88 2.72 2grqA1 ASN 40 HB3 0.06 -0.04 0.12 -0.04 2.79 2.89 2grqA1 ASN 40 HD21 0.00 0.01 -0.06 -0.04 7.03 6.95 2grqA1 ASN 40 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2grqA1 TRP 41 H 0.35 0.68 0.28 -0.55 7.97 8.73 2grqA1 TRP 41 HA -0.04 0.17 1.09 -0.75 4.62 5.09 2grqA1 TRP 41 HB2 -0.01 -0.05 0.03 -0.04 3.23 3.17 2grqA1 TRP 41 HB3 -0.10 0.03 -0.24 -0.04 3.23 2.87 2grqA1 TRP 41 HD1 0.10 -0.19 -0.54 -0.04 7.22 6.54 2grqA1 TRP 41 HE1 -0.25 0.35 0.08 -0.04 10.20 10.34 2grqA1 TRP 41 HE3 -0.29 -0.06 -0.39 -0.04 7.59 6.81 2grqA1 TRP 41 HZ2 -0.17 0.04 -0.00 -0.04 7.44 7.27 2grqA1 TRP 41 HZ3 -0.42 0.09 -0.13 -0.04 7.13 6.64 2grqA1 TRP 41 HH2 -0.06 -0.04 -0.22 -0.04 7.19 6.82 2grqA1 GLU 42 H 0.04 0.74 0.31 -0.55 8.60 9.14 2grqA1 GLU 42 HA 0.02 0.16 0.99 -0.75 4.29 4.71 2grqA1 GLU 42 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 2grqA1 GLU 42 HB3 0.01 0.05 0.03 -0.04 1.99 2.04 2grqA1 GLU 42 HG2 0.01 0.03 -0.04 -0.04 2.34 2.29 2grqA1 GLU 42 HG3 -0.00 -0.05 -0.08 -0.04 2.34 2.17 2grqA1 CYS 43 H -0.01 0.86 0.43 -0.55 8.50 9.23 2grqA1 CYS 43 HA 0.01 0.17 0.86 -0.75 4.58 4.86 2grqA1 CYS 43 HB2 -0.06 -0.04 -0.06 -0.04 2.97 2.78 2grqA1 CYS 43 HB3 -0.04 0.14 0.20 -0.04 2.97 3.23 2grqA1 ALA 44 H 0.06 0.57 0.36 -0.55 8.40 8.84 2grqA1 ALA 44 HA 0.05 0.24 0.71 -0.75 4.34 4.58 2grqA1 ALA 44 HB3 0.01 0.00 -0.12 -0.04 1.41 1.26 2grqA1 ILE 45 H 0.09 0.68 0.19 -0.55 8.25 8.66 2grqA1 ILE 45 HA -0.44 0.17 0.95 -0.75 4.18 4.10 2grqA1 ILE 45 HB 0.22 0.01 0.08 -0.04 1.89 2.16 2grqA1 ILE 45 HG12 0.23 0.02 -0.09 -0.04 1.49 1.61 2grqA1 ILE 45 HG13 0.09 -0.07 -0.29 -0.04 1.21 0.90 2grqA1 ILE 45 HG23 0.00 0.01 -0.19 -0.04 0.93 0.72 2grqA1 ILE 45 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.81 2grqA1 PRO 46 HA -0.10 0.23 0.78 -0.51 4.44 4.84 2grqA1 PRO 46 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.20 2grqA1 PRO 46 HB3 -0.16 0.06 0.05 -0.04 2.02 1.92 2grqA1 PRO 46 HG2 -0.37 -0.04 0.00 -0.04 2.03 1.59 2grqA1 PRO 46 HG3 -0.31 0.06 -0.07 -0.04 2.03 1.67 2grqA1 PRO 46 HD2 -2.15 0.01 0.14 -0.04 3.68 1.64 2grqA1 PRO 46 HD3 -0.65 0.31 -0.19 -0.04 3.65 3.08 2grqA1 GLY 47 H 0.09 0.68 0.28 -0.55 8.43 8.93 2grqA1 GLY 47 HA2 0.35 -0.01 0.35 -0.51 4.01 4.20 2grqA1 GLY 47 HA3 0.42 0.29 0.04 -0.51 4.01 4.25 2grqA1 LYS 48 H 0.18 0.09 0.05 -0.55 8.42 8.19 2grqA1 LYS 48 HA 0.14 0.08 0.45 -0.75 4.32 4.24 2grqA1 LYS 48 HB2 0.10 0.07 0.07 -0.04 1.87 2.07 2grqA1 LYS 48 HB3 0.13 -0.07 0.03 -0.04 1.79 1.84 2grqA1 LYS 48 HG2 0.11 0.13 -0.09 -0.04 1.46 1.57 2grqA1 LYS 48 HG3 0.12 -0.01 0.02 -0.04 1.46 1.55 2grqA1 LYS 48 HD2 0.08 0.02 -0.06 -0.04 1.69 1.69 2grqA1 LYS 48 HD3 0.08 -0.01 -0.05 -0.04 1.68 1.66 2grqA1 LYS 48 HE2 0.08 0.01 -0.03 -0.04 2.99 3.02 2grqA1 LYS 48 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 2grqA1 LYS 49 H 0.12 0.14 0.17 -0.55 8.42 8.30 2grqA1 LYS 49 HA 0.11 -0.00 0.45 -0.75 4.32 4.12 2grqA1 LYS 49 HB2 0.10 0.06 0.15 -0.04 1.87 2.13 2grqA1 LYS 49 HB3 0.09 -0.00 0.11 -0.04 1.79 1.95 2grqA1 LYS 49 HG2 0.07 0.01 -0.12 -0.04 1.46 1.38 2grqA1 LYS 49 HG3 0.07 -0.02 0.07 -0.04 1.46 1.54 2grqA1 LYS 49 HD2 0.07 0.02 0.02 -0.04 1.69 1.77 2grqA1 LYS 49 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 2grqA1 LYS 49 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2grqA1 LYS 49 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 2grqA1 GLY 50 H 0.09 0.15 0.20 -0.55 8.43 8.32 2grqA1 GLY 50 HA2 0.07 -0.02 0.34 -0.51 4.01 3.90 2grqA1 GLY 50 HA3 0.08 0.14 0.65 -0.51 4.01 4.36 2grqA1 THR 51 H 0.14 0.28 -0.08 -0.55 8.28 8.08 2grqA1 THR 51 HA 0.15 0.25 0.92 -0.75 4.39 4.96 2grqA1 THR 51 HB 0.34 0.03 0.13 -0.04 4.32 4.78 2grqA1 THR 51 HG23 0.15 0.03 -0.22 -0.04 1.22 1.14 2grqA1 PRO 52 HA 0.00 0.10 0.42 -0.51 4.44 4.45 2grqA1 PRO 52 HB2 -0.24 0.04 -0.00 -0.04 2.28 2.04 2grqA1 PRO 52 HB3 -0.13 0.06 0.13 -0.04 2.02 2.04 2grqA1 PRO 52 HG2 0.08 0.04 0.11 -0.04 2.03 2.22 2grqA1 PRO 52 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2grqA1 PRO 52 HD2 0.30 0.13 0.21 -0.04 3.68 4.28 2grqA1 PRO 52 HD3 0.16 0.17 0.25 -0.04 3.65 4.18 2grqA1 TRP 53 H 0.44 -0.00 -0.57 -0.55 7.97 7.29 2grqA1 TRP 53 HA 0.20 0.22 0.60 -0.75 4.62 4.88 2grqA1 TRP 53 HB2 0.13 -0.08 -0.02 -0.04 3.23 3.22 2grqA1 TRP 53 HB3 0.24 0.03 0.06 -0.04 3.23 3.51 2grqA1 TRP 53 HD1 0.08 -0.07 -0.06 -0.04 7.22 7.13 2grqA1 TRP 53 HE1 0.12 0.06 -0.10 -0.04 10.20 10.23 2grqA1 TRP 53 HE3 -0.88 0.00 -0.05 -0.04 7.59 6.63 2grqA1 TRP 53 HZ2 0.14 0.00 0.06 -0.04 7.44 7.60 2grqA1 TRP 53 HZ3 -0.67 -0.02 -0.06 -0.04 7.13 6.33 2grqA1 TRP 53 HH2 0.01 0.15 0.05 -0.04 7.19 7.36 2grqA1 GLU 54 H 0.22 0.39 -0.26 -0.55 8.60 8.40 2grqA1 GLU 54 HA 0.18 0.04 0.04 -0.75 4.29 3.79 2grqA1 GLU 54 HB2 0.14 -0.04 0.12 -0.04 2.09 2.26 2grqA1 GLU 54 HB3 0.10 0.07 0.04 -0.04 1.99 2.16 2grqA1 GLU 54 HG2 0.07 0.09 -0.20 -0.04 2.34 2.27 2grqA1 GLU 54 HG3 0.10 0.01 -0.03 -0.04 2.34 2.38 2grqA1 GLY 55 H 0.08 0.14 0.09 -0.55 8.43 8.20 2grqA1 GLY 55 HA2 0.03 -0.06 0.36 -0.51 4.01 3.83 2grqA1 GLY 55 HA3 0.03 0.12 0.54 -0.51 4.01 4.19 2grqA1 GLY 56 H 0.07 0.31 -0.39 -0.55 8.43 7.87 2grqA1 GLY 56 HA2 -0.16 0.26 0.57 -0.51 4.01 4.17 2grqA1 GLY 56 HA3 -0.31 0.01 0.25 -0.51 4.01 3.44 2grqA1 LEU 57 H -0.33 0.86 0.25 -0.55 8.37 8.60 2grqA1 LEU 57 HA -0.25 0.10 0.81 -0.75 4.35 4.24 2grqA1 LEU 57 HB2 -0.12 -0.03 -0.02 -0.04 1.64 1.44 2grqA1 LEU 57 HB3 -0.11 0.08 0.19 -0.04 1.64 1.76 2grqA1 LEU 57 HG -0.06 -0.04 -0.29 -0.04 1.64 1.20 2grqA1 LEU 57 HD13 -0.10 -0.00 -0.25 -0.04 0.93 0.55 2grqA1 LEU 57 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 2grqA1 PHE 58 H -0.08 0.69 0.17 -0.55 8.34 8.57 2grqA1 PHE 58 HA -0.14 0.15 0.85 -0.75 4.62 4.73 2grqA1 PHE 58 HB2 0.09 -0.05 0.11 -0.04 3.15 3.27 2grqA1 PHE 58 HB3 -0.17 0.02 -0.03 -0.04 3.06 2.84 2grqA1 PHE 58 HD2 -0.08 0.10 -0.10 -0.04 7.28 7.16 2grqA1 PHE 58 HE2 0.30 -0.01 -0.13 -0.04 7.38 7.51 2grqA1 PHE 58 HZ 0.37 0.03 0.00 -0.04 7.32 7.68 2grqA1 LYS 59 H -0.01 0.23 0.22 -0.55 8.42 8.31 2grqA1 LYS 59 HA 0.06 0.16 0.79 -0.75 4.32 4.57 2grqA1 LYS 59 HB2 0.01 0.25 0.26 -0.04 1.87 2.35 2grqA1 LYS 59 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 2grqA1 LYS 59 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.40 2grqA1 LYS 59 HG3 -0.00 0.07 0.07 -0.04 1.46 1.55 2grqA1 LYS 59 HD2 0.03 0.05 0.07 -0.04 1.69 1.79 2grqA1 LYS 59 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2grqA1 LYS 59 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.91 2grqA1 LYS 59 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 2grqA1 LEU 60 H 0.00 0.72 0.35 -0.55 8.37 8.90 2grqA1 LEU 60 HA -0.07 0.14 0.85 -0.75 4.35 4.53 2grqA1 LEU 60 HB2 -0.57 0.05 -0.31 -0.04 1.64 0.77 2grqA1 LEU 60 HB3 -0.21 -0.04 -0.19 -0.04 1.64 1.16 2grqA1 LEU 60 HG -0.36 0.04 -0.27 -0.04 1.64 1.02 2grqA1 LEU 60 HD13 -0.96 -0.02 -0.30 -0.04 0.93 -0.38 2grqA1 LEU 60 HD23 -0.23 -0.04 -0.52 -0.04 0.89 0.06 2grqA1 ARG 61 H -0.12 0.73 0.32 -0.55 8.46 8.83 2grqA1 ARG 61 HA -0.04 0.28 1.11 -0.75 4.34 4.94 2grqA1 ARG 61 HB2 -0.03 -0.00 0.03 -0.04 1.90 1.85 2grqA1 ARG 61 HB3 -0.07 -0.04 0.11 -0.04 1.80 1.76 2grqA1 ARG 61 HG2 -0.05 -0.03 -0.24 -0.04 1.67 1.31 2grqA1 ARG 61 HG3 -0.00 0.08 -0.03 -0.04 1.67 1.67 2grqA1 ARG 61 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 2grqA1 ARG 61 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.04 2grqA1 MET 62 H -0.04 0.66 0.31 -0.55 8.47 8.85 2grqA1 MET 62 HA -0.33 0.28 0.98 -0.75 4.52 4.69 2grqA1 MET 62 HB2 -0.19 -0.05 0.09 -0.04 2.15 1.97 2grqA1 MET 62 HB3 -0.68 -0.02 -0.10 -0.04 2.03 1.20 2grqA1 MET 62 HG2 -0.32 0.03 -0.18 -0.04 2.63 2.12 2grqA1 MET 62 HG3 -0.21 0.01 -0.32 -0.04 2.56 2.00 2grqA1 MET 62 HE3 -0.40 -0.01 -0.12 -0.04 2.10 1.53 2grqA1 LEU 63 H -0.39 0.76 0.31 -0.55 8.37 8.50 2grqA1 LEU 63 HA -0.13 0.29 1.15 -0.75 4.35 4.91 2grqA1 LEU 63 HB2 -0.19 -0.07 0.19 -0.04 1.64 1.53 2grqA1 LEU 63 HB3 -0.11 0.03 0.04 -0.04 1.64 1.55 2grqA1 LEU 63 HG -0.12 0.02 -0.22 -0.04 1.64 1.28 2grqA1 LEU 63 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 2grqA1 LEU 63 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 2grqA1 PHE 64 H 0.08 0.68 0.31 -0.55 8.34 8.86 2grqA1 PHE 64 HA -0.28 0.10 0.92 -0.75 4.62 4.60 2grqA1 PHE 64 HB2 -0.20 -0.03 0.12 -0.04 3.15 3.00 2grqA1 PHE 64 HB3 -0.42 0.02 0.02 -0.04 3.06 2.64 2grqA1 PHE 64 HD2 -0.92 0.04 -0.11 -0.04 7.28 6.25 2grqA1 PHE 64 HE2 -0.93 0.00 -0.12 -0.04 7.38 6.30 2grqA1 PHE 64 HZ -0.94 -0.04 -0.11 -0.04 7.32 6.20 2grqA1 LYS 65 H -0.01 0.17 0.11 -0.55 8.42 8.14 2grqA1 LYS 65 HA 0.01 0.18 0.68 -0.75 4.32 4.44 2grqA1 LYS 65 HB2 0.01 -0.03 0.02 -0.04 1.87 1.82 2grqA1 LYS 65 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 2grqA1 LYS 65 HG2 -0.06 0.04 -0.08 -0.04 1.46 1.31 2grqA1 LYS 65 HG3 -0.10 0.13 0.00 -0.04 1.46 1.45 2grqA1 LYS 65 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.57 2grqA1 LYS 65 HD3 -0.08 0.05 -0.02 -0.04 1.68 1.59 2grqA1 LYS 65 HE2 -0.10 0.12 -0.03 -0.04 2.99 2.93 2grqA1 LYS 65 HE3 -0.03 -0.11 -0.04 -0.04 2.99 2.76 2grqA1 ASP 66 H 0.03 0.18 0.15 -0.55 8.40 8.21 2grqA1 ASP 66 HA 0.06 0.08 0.40 -0.75 4.63 4.42 2grqA1 ASP 66 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 2grqA1 ASP 66 HB3 0.03 0.09 -0.01 -0.04 2.70 2.78 2grqA1 ASP 67 H 0.05 0.01 -0.37 -0.55 8.40 7.55 2grqA1 ASP 67 HA 0.05 0.23 0.71 -0.75 4.63 4.88 2grqA1 ASP 67 HB2 0.04 0.02 0.12 -0.04 2.71 2.85 2grqA1 ASP 67 HB3 0.03 0.00 0.01 -0.04 2.70 2.70 2grqA1 TYR 68 H 0.20 0.44 -0.37 -0.55 8.29 8.01 2grqA1 TYR 68 HA 0.08 -0.01 0.46 -0.75 4.56 4.33 2grqA1 TYR 68 HB2 0.10 -0.07 0.10 -0.04 3.06 3.14 2grqA1 TYR 68 HB3 0.06 0.01 0.06 -0.04 2.98 3.07 2grqA1 TYR 68 HD2 -0.00 0.12 -0.03 -0.04 7.15 7.20 2grqA1 TYR 68 HE2 0.11 -0.01 -0.05 -0.04 6.85 6.86 2grqA1 PRO 69 HA -0.38 0.15 0.33 -0.51 4.44 4.03 2grqA1 PRO 69 HB2 -0.07 0.06 0.12 -0.04 2.28 2.34 2grqA1 PRO 69 HB3 -0.94 0.02 0.08 -0.04 2.02 1.14 2grqA1 PRO 69 HG2 -0.11 0.02 -0.05 -0.04 2.03 1.86 2grqA1 PRO 69 HG3 -0.20 0.02 0.06 -0.04 2.03 1.87 2grqA1 PRO 69 HD2 -0.09 0.07 0.22 -0.04 3.68 3.84 2grqA1 PRO 69 HD3 -0.23 0.08 0.09 -0.04 3.65 3.54 2grqA1 SER 70 H 0.06 0.58 0.23 -0.55 8.46 8.78 2grqA1 SER 70 HA 0.16 0.05 0.46 -0.75 4.49 4.41 2grqA1 SER 70 HB2 0.06 0.13 0.12 -0.04 3.95 4.23 2grqA1 SER 70 HB3 0.08 -0.05 0.02 -0.04 3.93 3.93 2grqA1 SER 71 H 0.10 0.01 -0.32 -0.55 8.46 7.71 2grqA1 SER 71 HA -0.15 0.21 0.78 -0.75 4.49 4.58 2grqA1 SER 71 HB2 -0.16 0.11 0.00 -0.04 3.95 3.87 2grqA1 SER 71 HB3 -0.04 -0.04 -0.12 -0.04 3.93 3.69 2grqA1 PRO 72 HA -2.21 0.14 0.51 -0.51 4.44 2.37 2grqA1 PRO 72 HB2 -0.64 0.16 0.04 -0.04 2.28 1.81 2grqA1 PRO 72 HB3 -1.28 0.03 -0.05 -0.04 2.02 0.68 2grqA1 PRO 72 HG2 -0.39 0.07 -0.04 -0.04 2.03 1.63 2grqA1 PRO 72 HG3 -0.29 -0.09 -0.34 -0.04 2.03 1.27 2grqA1 PRO 72 HD2 -0.34 0.00 0.17 -0.04 3.68 3.48 2grqA1 PRO 72 HD3 -0.66 0.16 0.02 -0.04 3.65 3.14 2grqA1 PRO 73 HA -0.57 0.13 0.65 -0.51 4.44 4.14 2grqA1 PRO 73 HB2 -1.10 0.00 -0.18 -0.04 2.28 0.97 2grqA1 PRO 73 HB3 -1.83 -0.03 -0.08 -0.04 2.02 0.04 2grqA1 PRO 73 HG2 -0.43 0.01 -0.08 -0.04 2.03 1.49 2grqA1 PRO 73 HG3 -0.40 0.00 -0.06 -0.04 2.03 1.53 2grqA1 PRO 73 HD2 -0.67 0.09 0.17 -0.04 3.68 3.24 2grqA1 PRO 73 HD3 -0.35 0.14 0.11 -0.04 3.65 3.50 2grqA1 LYS 74 H -0.42 0.69 0.37 -0.55 8.42 8.51 2grqA1 LYS 74 HA -0.23 0.15 0.80 -0.75 4.32 4.28 2grqA1 LYS 74 HB2 -0.19 0.01 0.09 -0.04 1.87 1.74 2grqA1 LYS 74 HB3 -0.21 -0.05 0.20 -0.04 1.79 1.69 2grqA1 LYS 74 HG2 -0.14 -0.00 -0.21 -0.04 1.46 1.07 2grqA1 LYS 74 HG3 -0.13 0.03 0.04 -0.04 1.46 1.36 2grqA1 LYS 74 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.52 2grqA1 LYS 74 HD3 -0.11 -0.02 -0.03 -0.04 1.68 1.47 2grqA1 LYS 74 HE2 -0.09 0.00 -0.08 -0.04 2.99 2.78 2grqA1 LYS 74 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.83 2grqA1 CYS 75 H -0.20 0.24 0.19 -0.55 8.50 8.18 2grqA1 CYS 75 HA -0.26 0.37 1.11 -0.75 4.58 5.04 2grqA1 CYS 75 HB2 -0.23 -0.01 0.12 -0.04 2.97 2.81 2grqA1 CYS 75 HB3 -0.31 0.03 -0.10 -0.04 2.97 2.54 2grqA1 LYS 76 H -0.21 0.66 0.27 -0.55 8.42 8.59 2grqA1 LYS 76 HA -0.11 0.21 0.80 -0.75 4.32 4.46 2grqA1 LYS 76 HB2 -0.08 -0.09 -0.30 -0.04 1.87 1.36 2grqA1 LYS 76 HB3 -0.08 -0.02 0.00 -0.04 1.79 1.65 2grqA1 LYS 76 HG2 0.01 0.28 -0.30 -0.04 1.46 1.40 2grqA1 LYS 76 HG3 0.01 -0.27 -0.49 -0.04 1.46 0.68 2grqA1 LYS 76 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.46 2grqA1 LYS 76 HD3 0.00 0.29 -0.01 -0.04 1.68 1.92 2grqA1 LYS 76 HE2 -0.03 -0.15 -0.17 -0.04 2.99 2.60 2grqA1 LYS 76 HE3 -0.06 -0.04 -0.14 -0.04 2.99 2.71 2grqA1 PHE 77 H 0.04 0.63 0.19 -0.55 8.34 8.65 2grqA1 PHE 77 HA -0.04 0.11 0.65 -0.75 4.62 4.59 2grqA1 PHE 77 HB2 -0.02 -0.09 0.19 -0.04 3.15 3.19 2grqA1 PHE 77 HB3 -0.04 0.27 -0.06 -0.04 3.06 3.19 2grqA1 PHE 77 HD2 -0.05 0.18 -0.12 -0.04 7.28 7.24 2grqA1 PHE 77 HE2 -0.11 0.01 -0.17 -0.04 7.38 7.07 2grqA1 PHE 77 HZ -0.20 -0.01 -0.16 -0.04 7.32 6.91 2grqA1 GLU 78 H 0.12 0.66 0.17 -0.55 8.60 9.00 2grqA1 GLU 78 HA 0.07 0.05 0.75 -0.75 4.29 4.40 2grqA1 GLU 78 HB2 0.03 -0.02 0.04 -0.04 2.09 2.09 2grqA1 GLU 78 HB3 0.03 -0.04 -0.01 -0.04 1.99 1.93 2grqA1 GLU 78 HG2 0.02 0.06 -0.19 -0.04 2.34 2.19 2grqA1 GLU 78 HG3 -0.00 0.09 -0.32 -0.04 2.34 2.06 2grqA1 PRO 79 HA 0.07 0.07 0.32 -0.51 4.44 4.39 2grqA1 PRO 79 HB2 0.14 0.09 0.05 -0.04 2.28 2.52 2grqA1 PRO 79 HB3 0.12 -0.05 0.09 -0.04 2.02 2.13 2grqA1 PRO 79 HG2 0.16 0.08 -0.05 -0.04 2.03 2.18 2grqA1 PRO 79 HG3 0.35 -0.01 0.05 -0.04 2.03 2.38 2grqA1 PRO 79 HD2 -0.13 0.11 0.40 -0.04 3.68 4.02 2grqA1 PRO 79 HD3 0.11 0.04 0.15 -0.04 3.65 3.90 2grqA1 PRO 80 HA 0.14 0.01 0.38 -0.51 4.44 4.46 2grqA1 PRO 80 HB2 0.11 -0.08 -0.02 -0.04 2.28 2.25 2grqA1 PRO 80 HB3 0.11 0.05 -0.08 -0.04 2.02 2.06 2grqA1 PRO 80 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 2grqA1 PRO 80 HG3 0.09 0.18 -0.22 -0.04 2.03 2.03 2grqA1 PRO 80 HD2 0.10 0.03 0.15 -0.04 3.68 3.92 2grqA1 PRO 80 HD3 0.08 0.06 0.18 -0.04 3.65 3.93 2grqA1 LEU 81 H 0.07 0.10 0.12 -0.55 8.37 8.11 2grqA1 LEU 81 HA 0.12 0.23 0.90 -0.75 4.35 4.85 2grqA1 LEU 81 HB2 -0.35 -0.06 -0.05 -0.04 1.64 1.13 2grqA1 LEU 81 HB3 -0.06 0.03 -0.09 -0.04 1.64 1.48 2grqA1 LEU 81 HG -0.38 0.09 -0.14 -0.04 1.64 1.16 2grqA1 LEU 81 HD13 -1.17 -0.02 -0.10 -0.04 0.93 -0.40 2grqA1 LEU 81 HD23 -0.14 0.03 -0.14 -0.04 0.89 0.61 2grqA1 PHE 82 H 0.28 0.20 0.08 -0.55 8.34 8.35 2grqA1 PHE 82 HA 0.10 0.00 0.53 -0.75 4.62 4.50 2grqA1 PHE 82 HB2 0.04 0.03 0.06 -0.04 3.15 3.24 2grqA1 PHE 82 HB3 -0.01 0.06 0.16 -0.04 3.06 3.22 2grqA1 PHE 82 HD2 -0.08 0.03 -0.09 -0.04 7.28 7.10 2grqA1 PHE 82 HE2 -0.17 0.00 -0.12 -0.04 7.38 7.05 2grqA1 PHE 82 HZ 0.16 -0.03 -0.05 -0.04 7.32 7.36 2grqA1 HIS 83 H -0.08 0.29 0.14 -0.55 8.41 8.21 2grqA1 HIS 83 HA 0.03 0.15 0.42 -0.75 4.63 4.47 2grqA1 HIS 83 HB2 0.13 0.20 -0.29 -0.04 3.26 3.27 2grqA1 HIS 83 HB3 -0.04 -0.05 -0.17 -0.04 3.20 2.90 2grqA1 HIS 83 HD2 -0.18 0.08 0.08 -0.04 6.97 6.90 2grqA1 HIS 83 HE1 -0.10 -0.08 -0.04 -0.04 7.75 7.49 2grqA1 PRO 84 HA -0.10 -0.04 0.40 -0.51 4.44 4.19 2grqA1 PRO 84 HB2 -0.26 0.05 -0.08 -0.04 2.28 1.94 2grqA1 PRO 84 HB3 -0.14 0.04 -0.00 -0.04 2.02 1.87 2grqA1 PRO 84 HG2 -0.63 0.11 -0.03 -0.04 2.03 1.43 2grqA1 PRO 84 HG3 -0.29 0.03 -0.24 -0.04 2.03 1.48 2grqA1 PRO 84 HD2 -1.12 0.21 0.13 -0.04 3.68 2.86 2grqA1 PRO 84 HD3 -0.21 0.17 0.12 -0.04 3.65 3.69 2grqA1 ASN 85 H 0.55 0.17 -0.35 -0.55 8.53 8.34 2grqA1 ASN 85 HA -0.08 0.10 0.93 -0.75 4.76 4.96 2grqA1 ASN 85 HB2 0.08 0.06 0.08 -0.04 2.88 3.05 2grqA1 ASN 85 HB3 -0.03 0.08 0.26 -0.04 2.79 3.05 2grqA1 ASN 85 HD21 -0.05 0.40 -0.14 -0.04 7.03 7.19 2grqA1 ASN 85 HD22 -0.07 0.24 -0.01 -0.04 7.74 7.86 2grqA1 VAL 86 H 0.05 0.45 -0.30 -0.55 8.24 7.89 2grqA1 VAL 86 HA 0.03 0.26 0.98 -0.75 4.13 4.64 2grqA1 VAL 86 HB 0.08 0.07 0.08 -0.04 2.12 2.31 2grqA1 VAL 86 HG13 0.17 0.05 -0.16 -0.04 0.97 0.98 2grqA1 VAL 86 HG23 -0.01 -0.04 -0.22 -0.04 0.95 0.64 2grqA1 TYR 87 H 0.12 0.66 0.16 -0.55 8.29 8.68 2grqA1 TYR 87 HA 0.02 0.27 0.37 -0.75 4.56 4.46 2grqA1 TYR 87 HB2 0.01 -0.05 0.19 -0.04 3.06 3.17 2grqA1 TYR 87 HB3 0.01 -0.17 0.15 -0.04 2.98 2.93 2grqA1 TYR 87 HD2 -0.01 0.06 0.07 -0.04 7.15 7.23 2grqA1 TYR 87 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 2grqA1 PRO 88 HA 0.11 0.14 0.45 -0.51 4.44 4.63 2grqA1 PRO 88 HB2 0.08 0.01 0.07 -0.04 2.28 2.40 2grqA1 PRO 88 HB3 0.08 0.03 0.13 -0.04 2.02 2.22 2grqA1 PRO 88 HG2 0.10 0.01 0.15 -0.04 2.03 2.25 2grqA1 PRO 88 HG3 0.10 -0.02 0.15 -0.04 2.03 2.21 2grqA1 PRO 88 HD2 0.24 0.07 0.28 -0.04 3.68 4.23 2grqA1 PRO 88 HD3 0.18 0.31 0.31 -0.04 3.65 4.42 2grqA1 SER 89 H 0.12 0.03 -0.31 -0.55 8.46 7.76 2grqA1 SER 89 HA 0.04 0.13 0.46 -0.75 4.49 4.37 2grqA1 SER 89 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2grqA1 SER 89 HB3 -0.02 -0.00 0.08 -0.04 3.93 3.95 2grqA1 GLY 90 H 0.14 0.35 -0.47 -0.55 8.43 7.91 2grqA1 GLY 90 HA2 0.16 -0.01 0.30 -0.51 4.01 3.95 2grqA1 GLY 90 HA3 0.10 0.38 0.82 -0.51 4.01 4.80 2grqA1 THR 91 H 0.10 -0.04 -0.17 -0.55 8.28 7.62 2grqA1 THR 91 HA -0.01 0.23 0.55 -0.75 4.39 4.41 2grqA1 THR 91 HB 0.19 -0.13 0.11 -0.04 4.32 4.45 2grqA1 THR 91 HG23 0.04 0.02 -0.11 -0.04 1.22 1.14 2grqA1 VAL 92 H -0.06 0.69 0.46 -0.55 8.24 8.77 2grqA1 VAL 92 HA 0.03 0.16 0.88 -0.75 4.13 4.44 2grqA1 VAL 92 HB -0.14 -0.07 0.02 -0.04 2.12 1.89 2grqA1 VAL 92 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.80 2grqA1 VAL 92 HG23 -0.27 0.04 -0.05 -0.04 0.95 0.62 2grqA1 CYS 93 H -0.05 0.53 0.32 -0.55 8.50 8.75 2grqA1 CYS 93 HA -0.01 0.13 0.93 -0.75 4.58 4.88 2grqA1 CYS 93 HB2 -0.10 0.07 0.19 -0.04 2.97 3.09 2grqA1 CYS 93 HB3 -0.04 -0.05 -0.04 -0.04 2.97 2.80 2grqA1 LEU 94 H -0.01 0.32 0.14 -0.55 8.37 8.27 2grqA1 LEU 94 HA -0.01 0.15 0.66 -0.75 4.35 4.39 2grqA1 LEU 94 HB2 -0.03 0.11 -0.41 -0.04 1.64 1.27 2grqA1 LEU 94 HB3 -0.00 -0.10 -0.10 -0.04 1.64 1.40 2grqA1 LEU 94 HG 0.01 -0.19 -0.01 -0.04 1.64 1.41 2grqA1 LEU 94 HD13 -0.02 0.04 0.04 -0.04 0.93 0.94 2grqA1 LEU 94 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 2grqA1 SER 95 H 0.01 0.24 0.12 -0.55 8.46 8.29 2grqA1 SER 95 HA 0.03 0.09 0.44 -0.75 4.49 4.29 2grqA1 SER 95 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 2grqA1 SER 95 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 2grqA1 ILE 96 H 0.05 0.12 -0.22 -0.55 8.25 7.65 2grqA1 ILE 96 HA 0.13 0.11 0.13 -0.75 4.18 3.79 2grqA1 ILE 96 HB 0.15 0.04 0.00 -0.04 1.89 2.04 2grqA1 ILE 96 HG12 0.05 -0.09 -0.06 -0.04 1.49 1.34 2grqA1 ILE 96 HG13 0.09 0.06 -0.31 -0.04 1.21 1.01 2grqA1 ILE 96 HG23 0.03 0.03 -0.05 -0.04 0.93 0.90 2grqA1 ILE 96 HD13 0.06 0.01 -0.12 -0.04 0.88 0.78 2grqA1 LEU 97 H 0.06 0.39 -0.67 -0.55 8.37 7.61 2grqA1 LEU 97 HA 0.03 0.19 0.78 -0.75 4.35 4.60 2grqA1 LEU 97 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 2grqA1 LEU 97 HB3 -0.10 0.07 0.21 -0.04 1.64 1.78 2grqA1 LEU 97 HG 0.01 -0.14 -0.23 -0.04 1.64 1.24 2grqA1 LEU 97 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.70 2grqA1 LEU 97 HD23 -0.09 0.06 -0.05 -0.04 0.89 0.77 2grqA1 GLU 98 H 0.11 0.32 -0.28 -0.55 8.60 8.21 2grqA1 GLU 98 HA -0.02 0.19 0.98 -0.75 4.29 4.69 2grqA1 GLU 98 HB2 0.05 0.01 0.21 -0.04 2.09 2.32 2grqA1 GLU 98 HB3 0.03 -0.09 0.05 -0.04 1.99 1.94 2grqA1 GLU 98 HG2 -0.00 0.10 -0.05 -0.04 2.34 2.35 2grqA1 GLU 98 HG3 0.01 0.11 -0.18 -0.04 2.34 2.24 2grqA1 GLU 99 H -0.02 0.22 0.13 -0.55 8.60 8.38 2grqA1 GLU 99 HA 0.27 0.17 0.37 -0.75 4.29 4.34 2grqA1 GLU 99 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.17 2grqA1 GLU 99 HB3 0.03 -0.05 0.05 -0.04 1.99 1.98 2grqA1 GLU 99 HG2 0.13 0.00 0.02 -0.04 2.34 2.45 2grqA1 GLU 99 HG3 0.21 0.20 0.15 -0.04 2.34 2.86 2grqA1 ASP 100 H 0.04 -0.00 -0.18 -0.55 8.40 7.71 2grqA1 ASP 100 HA 0.04 0.15 0.51 -0.75 4.63 4.58 2grqA1 ASP 100 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 2grqA1 ASP 100 HB3 0.02 0.03 0.08 -0.04 2.70 2.78 2grqA1 LYS 101 H 0.07 0.25 -0.58 -0.55 8.42 7.61 2grqA1 LYS 101 HA 0.03 0.23 1.04 -0.75 4.32 4.87 2grqA1 LYS 101 HB2 0.05 0.04 0.28 -0.04 1.87 2.20 2grqA1 LYS 101 HB3 0.03 -0.03 0.15 -0.04 1.79 1.90 2grqA1 LYS 101 HG2 0.02 0.07 -0.08 -0.04 1.46 1.43 2grqA1 LYS 101 HG3 0.02 -0.11 -0.29 -0.04 1.46 1.04 2grqA1 LYS 101 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2grqA1 LYS 101 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2grqA1 LYS 101 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 2grqA1 LYS 101 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2grqA1 ASP 102 H 0.07 0.38 0.23 -0.55 8.40 8.53 2grqA1 ASP 102 HA 0.02 0.28 0.92 -0.75 4.63 5.11 2grqA1 ASP 102 HB2 0.05 -0.13 -0.49 -0.04 2.71 2.09 2grqA1 ASP 102 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 2grqA1 TRP 103 H 0.24 0.36 -0.07 -0.55 7.97 7.95 2grqA1 TRP 103 HA -0.01 0.09 0.53 -0.75 4.62 4.48 2grqA1 TRP 103 HB2 -0.01 -0.05 -0.31 -0.04 3.23 2.82 2grqA1 TRP 103 HB3 -0.01 -0.02 -0.25 -0.04 3.23 2.91 2grqA1 TRP 103 HD1 -0.01 0.04 -0.26 -0.04 7.22 6.95 2grqA1 TRP 103 HE1 -0.03 0.37 -0.59 -0.04 10.20 9.92 2grqA1 TRP 103 HE3 -0.00 0.40 0.15 -0.04 7.59 8.10 2grqA1 TRP 103 HZ2 -0.07 -0.05 -0.08 -0.04 7.44 7.20 2grqA1 TRP 103 HZ3 0.04 -0.09 -0.06 -0.04 7.13 6.98 2grqA1 TRP 103 HH2 0.23 -0.03 -0.02 -0.04 7.19 7.33 2grqA1 ARG 104 H -1.26 0.24 0.25 -0.55 8.46 7.14 2grqA1 ARG 104 HA -0.52 0.21 0.58 -0.75 4.34 3.85 2grqA1 ARG 104 HB2 -0.36 -0.14 -0.03 -0.04 1.90 1.33 2grqA1 ARG 104 HB3 -0.27 -0.04 0.13 -0.04 1.80 1.57 2grqA1 ARG 104 HG2 -0.15 0.10 -0.11 -0.04 1.67 1.47 2grqA1 ARG 104 HG3 -0.18 0.18 -0.78 -0.04 1.67 0.86 2grqA1 ARG 104 HD2 -0.11 -0.05 -0.03 -0.04 3.22 2.99 2grqA1 ARG 104 HD3 -0.09 0.02 -0.07 -0.04 3.22 3.04 2grqA1 PRO 105 HA -0.37 0.18 0.50 -0.51 4.44 4.23 2grqA1 PRO 105 HB2 -0.16 -0.02 0.03 -0.04 2.28 2.09 2grqA1 PRO 105 HB3 -0.14 0.02 0.08 -0.04 2.02 1.94 2grqA1 PRO 105 HG2 -0.11 0.01 0.06 -0.04 2.03 1.94 2grqA1 PRO 105 HG3 -0.13 0.14 0.01 -0.04 2.03 2.00 2grqA1 PRO 105 HD2 -0.21 0.06 0.20 -0.04 3.68 3.69 2grqA1 PRO 105 HD3 -0.26 0.21 0.18 -0.04 3.65 3.74 2grqA1 ALA 106 H -0.28 0.09 -0.27 -0.55 8.40 7.39 2grqA1 ALA 106 HA -0.13 0.09 0.39 -0.75 4.34 3.94 2grqA1 ALA 106 HB3 -0.13 -0.00 0.04 -0.04 1.41 1.28 2grqA1 ILE 107 H -0.50 0.36 -0.61 -0.55 8.25 6.95 2grqA1 ILE 107 HA -0.11 0.01 0.67 -0.75 4.18 3.99 2grqA1 ILE 107 HB -0.84 0.14 0.14 -0.04 1.89 1.29 2grqA1 ILE 107 HG12 -0.16 -0.03 -0.05 -0.04 1.49 1.21 2grqA1 ILE 107 HG13 -0.47 -0.08 0.00 -0.04 1.21 0.63 2grqA1 ILE 107 HG23 0.17 -0.00 -0.13 -0.04 0.93 0.93 2grqA1 ILE 107 HD13 -0.15 0.03 0.15 -0.04 0.88 0.87 2grqA1 THR 108 H 0.02 0.05 0.20 -0.55 8.28 8.00 2grqA1 THR 108 HA 0.10 0.31 0.82 -0.75 4.39 4.86 2grqA1 THR 108 HB 0.10 -0.06 0.17 -0.04 4.32 4.48 2grqA1 THR 108 HG23 0.03 0.08 -0.05 -0.04 1.22 1.24 2grqA1 ILE 109 H 0.07 0.23 0.16 -0.55 8.25 8.17 2grqA1 ILE 109 HA -0.02 0.12 0.41 -0.75 4.18 3.94 2grqA1 ILE 109 HB -0.05 0.02 0.12 -0.04 1.89 1.94 2grqA1 ILE 109 HG12 -0.26 0.02 -0.02 -0.04 1.49 1.19 2grqA1 ILE 109 HG13 -0.12 -0.02 0.04 -0.04 1.21 1.06 2grqA1 ILE 109 HG23 -0.45 0.02 -0.16 -0.04 0.93 0.30 2grqA1 ILE 109 HD13 -1.07 0.02 -0.06 -0.04 0.88 -0.28 2grqA1 LYS 110 H 0.20 0.11 -0.08 -0.55 8.42 8.09 2grqA1 LYS 110 HA 0.41 0.14 0.40 -0.75 4.32 4.51 2grqA1 LYS 110 HB2 0.33 0.12 0.12 -0.04 1.87 2.39 2grqA1 LYS 110 HB3 0.14 -0.07 0.08 -0.04 1.79 1.90 2grqA1 LYS 110 HG2 0.03 -0.03 -0.27 -0.04 1.46 1.15 2grqA1 LYS 110 HG3 0.02 0.03 0.04 -0.04 1.46 1.52 2grqA1 LYS 110 HD2 -0.02 0.13 0.01 -0.04 1.69 1.77 2grqA1 LYS 110 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2grqA1 LYS 110 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 2grqA1 LYS 110 HE3 -0.09 0.00 -0.03 -0.04 2.99 2.82 2grqA1 GLN 111 H 0.08 0.03 -0.29 -0.55 8.47 7.74 2grqA1 GLN 111 HA 0.03 0.07 0.36 -0.75 4.36 4.07 2grqA1 GLN 111 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 2grqA1 GLN 111 HB3 0.04 0.02 0.14 -0.04 2.02 2.18 2grqA1 GLN 111 HG2 0.04 0.03 -0.23 -0.04 2.40 2.20 2grqA1 GLN 111 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2grqA1 GLN 111 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.90 2grqA1 GLN 111 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 2grqA1 ILE 112 H 0.07 0.46 -0.27 -0.55 8.25 7.95 2grqA1 ILE 112 HA 0.05 -0.00 0.34 -0.75 4.18 3.81 2grqA1 ILE 112 HB -0.01 0.10 0.12 -0.04 1.89 2.07 2grqA1 ILE 112 HG12 0.15 -0.04 -0.10 -0.04 1.49 1.46 2grqA1 ILE 112 HG13 0.15 0.12 -0.04 -0.04 1.21 1.41 2grqA1 ILE 112 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.58 2grqA1 ILE 112 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.86 2grqA1 LEU 113 H 0.04 0.67 -0.05 -0.55 8.37 8.49 2grqA1 LEU 113 HA 0.08 0.03 0.38 -0.75 4.35 4.08 2grqA1 LEU 113 HB2 0.16 0.05 0.10 -0.04 1.64 1.91 2grqA1 LEU 113 HB3 0.44 0.02 -0.01 -0.04 1.64 2.05 2grqA1 LEU 113 HG -0.07 0.06 0.01 -0.04 1.64 1.60 2grqA1 LEU 113 HD13 -0.14 0.00 -0.09 -0.04 0.93 0.66 2grqA1 LEU 113 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.70 2grqA1 LEU 114 H 0.05 0.59 -0.19 -0.55 8.37 8.27 2grqA1 LEU 114 HA 0.14 0.06 0.47 -0.75 4.35 4.27 2grqA1 LEU 114 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 2grqA1 LEU 114 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 2grqA1 LEU 114 HG -0.18 0.07 0.05 -0.04 1.64 1.54 2grqA1 LEU 114 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 2grqA1 LEU 114 HD23 -0.11 -0.01 0.01 -0.04 0.89 0.74 2grqA1 GLY 115 H 0.04 0.52 -0.27 -0.55 8.43 8.18 2grqA1 GLY 115 HA2 0.02 -0.01 0.40 -0.51 4.01 3.91 2grqA1 GLY 115 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 2grqA1 ILE 116 H 0.03 0.57 -0.17 -0.55 8.25 8.12 2grqA1 ILE 116 HA -0.05 0.01 0.40 -0.75 4.18 3.79 2grqA1 ILE 116 HB 0.02 0.11 0.05 -0.04 1.89 2.02 2grqA1 ILE 116 HG12 -0.09 -0.06 -0.11 -0.04 1.49 1.20 2grqA1 ILE 116 HG13 -0.04 0.19 -0.01 -0.04 1.21 1.31 2grqA1 ILE 116 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2grqA1 ILE 116 HD13 -0.18 -0.02 -0.17 -0.04 0.88 0.47 2grqA1 GLN 117 H 0.11 0.51 -0.24 -0.55 8.47 8.31 2grqA1 GLN 117 HA -0.02 0.03 0.31 -0.75 4.36 3.92 2grqA1 GLN 117 HB2 0.32 0.08 0.11 -0.04 2.15 2.62 2grqA1 GLN 117 HB3 0.21 0.06 0.14 -0.04 2.02 2.40 2grqA1 GLN 117 HG2 0.08 -0.12 -0.15 -0.04 2.40 2.17 2grqA1 GLN 117 HG3 0.08 0.18 -0.00 -0.04 2.39 2.61 2grqA1 GLN 117 HE21 0.30 -0.09 -0.08 -0.04 6.97 7.06 2grqA1 GLN 117 HE22 0.07 0.55 -0.09 -0.04 7.69 8.18 2grqA1 GLU 118 H 0.03 0.54 -0.24 -0.55 8.60 8.38 2grqA1 GLU 118 HA 0.00 -0.01 0.39 -0.75 4.29 3.92 2grqA1 GLU 118 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 2grqA1 GLU 118 HB3 0.01 0.12 0.13 -0.04 1.99 2.21 2grqA1 GLU 118 HG2 0.01 0.03 -0.23 -0.04 2.34 2.11 2grqA1 GLU 118 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 2grqA1 LEU 119 H -0.06 0.42 -0.30 -0.55 8.37 7.89 2grqA1 LEU 119 HA -0.03 0.13 0.27 -0.75 4.35 3.96 2grqA1 LEU 119 HB2 -0.06 0.02 0.11 -0.04 1.64 1.67 2grqA1 LEU 119 HB3 -0.16 0.16 0.07 -0.04 1.64 1.67 2grqA1 LEU 119 HG -0.09 -0.07 -0.17 -0.04 1.64 1.27 2grqA1 LEU 119 HD13 0.00 0.01 0.07 -0.04 0.93 0.97 2grqA1 LEU 119 HD23 -0.11 -0.01 0.00 -0.04 0.89 0.73 2grqA1 LEU 120 H -0.30 0.43 -0.46 -0.55 8.37 7.49 2grqA1 LEU 120 HA -0.80 -0.04 0.28 -0.75 4.35 3.04 2grqA1 LEU 120 HB2 -0.67 0.16 0.15 -0.04 1.64 1.23 2grqA1 LEU 120 HB3 -2.30 -0.08 -0.03 -0.04 1.64 -0.81 2grqA1 LEU 120 HG -0.42 0.23 0.06 -0.04 1.64 1.47 2grqA1 LEU 120 HD13 -0.38 -0.01 -0.07 -0.04 0.93 0.43 2grqA1 LEU 120 HD23 -1.11 -0.03 -0.08 -0.04 0.89 -0.37 2grqA1 ASN 121 H -0.23 0.27 -0.15 -0.55 8.53 7.89 2grqA1 ASN 121 HA 0.32 0.13 0.75 -0.75 4.76 5.20 2grqA1 ASN 121 HB2 0.11 -0.09 0.06 -0.04 2.88 2.93 2grqA1 ASN 121 HB3 0.08 0.06 0.02 -0.04 2.79 2.92 2grqA1 ASN 121 HD21 0.17 -0.02 0.07 -0.04 7.03 7.20 2grqA1 ASN 121 HD22 0.13 0.03 -0.00 -0.04 7.74 7.85 2grqA1 GLU 122 H 0.01 0.27 -0.51 -0.55 8.60 7.82 2grqA1 GLU 122 HA 0.06 0.12 0.84 -0.75 4.29 4.55 2grqA1 GLU 122 HB2 0.02 0.24 0.06 -0.04 2.09 2.37 2grqA1 GLU 122 HB3 0.02 -0.09 0.16 -0.04 1.99 2.03 2grqA1 GLU 122 HG2 0.03 -0.08 -0.00 -0.04 2.34 2.24 2grqA1 GLU 122 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 2grqA1 PRO 123 HA 0.06 0.08 0.47 -0.51 4.44 4.54 2grqA1 PRO 123 HB2 -0.34 -0.09 -0.13 -0.04 2.28 1.69 2grqA1 PRO 123 HB3 -0.41 0.07 0.06 -0.04 2.02 1.70 2grqA1 PRO 123 HG2 -0.40 -0.07 -0.01 -0.04 2.03 1.51 2grqA1 PRO 123 HG3 -0.36 0.02 0.00 -0.04 2.03 1.65 2grqA1 PRO 123 HD2 0.07 0.15 -0.08 -0.04 3.68 3.77 2grqA1 PRO 123 HD3 0.10 0.27 -0.27 -0.04 3.65 3.71 2grqA1 ASN 124 H -0.02 0.18 0.06 -0.55 8.53 8.20 2grqA1 ASN 124 HA -0.04 0.14 0.71 -0.75 4.76 4.81 2grqA1 ASN 124 HB2 -0.02 0.08 0.10 -0.04 2.88 2.99 2grqA1 ASN 124 HB3 -0.03 0.07 0.18 -0.04 2.79 2.96 2grqA1 ASN 124 HD21 -0.02 0.00 -0.04 -0.04 7.03 6.94 2grqA1 ASN 124 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 2grqA1 ILE 125 H -0.10 0.34 -0.04 -0.55 8.25 7.90 2grqA1 ILE 125 HA -0.08 0.06 0.24 -0.75 4.18 3.65 2grqA1 ILE 125 HB -0.03 -0.00 -0.01 -0.04 1.89 1.81 2grqA1 ILE 125 HG12 -0.22 0.13 -0.01 -0.04 1.49 1.34 2grqA1 ILE 125 HG13 -0.22 0.03 -0.02 -0.04 1.21 0.95 2grqA1 ILE 125 HG23 -0.01 0.00 -0.01 -0.04 0.93 0.88 2grqA1 ILE 125 HD13 -1.03 -0.02 -0.16 -0.04 0.88 -0.36 2grqA1 GLN 126 H -0.02 0.03 -0.34 -0.55 8.47 7.59 2grqA1 GLN 126 HA 0.02 0.12 0.47 -0.75 4.36 4.22 2grqA1 GLN 126 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 2grqA1 GLN 126 HB3 -0.01 0.02 0.02 -0.04 2.02 2.02 2grqA1 GLN 126 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 2grqA1 GLN 126 HG3 0.02 0.03 -0.02 -0.04 2.39 2.38 2grqA1 GLN 126 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2grqA1 GLN 126 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 2grqA1 ALA 127 H -0.05 0.28 -0.47 -0.55 8.40 7.61 2grqA1 ALA 127 HA -0.09 0.22 0.83 -0.75 4.34 4.54 2grqA1 ALA 127 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.29 2grqA1 PRO 128 HA -0.11 0.11 0.45 -0.51 4.44 4.38 2grqA1 PRO 128 HB2 -0.15 0.03 0.05 -0.04 2.28 2.16 2grqA1 PRO 128 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.03 2grqA1 PRO 128 HG2 -0.33 -0.02 -0.02 -0.04 2.03 1.62 2grqA1 PRO 128 HG3 -0.96 0.01 0.00 -0.04 2.03 1.04 2grqA1 PRO 128 HD2 -0.21 0.15 -0.10 -0.04 3.68 3.48 2grqA1 PRO 128 HD3 -0.18 0.35 -0.24 -0.04 3.65 3.53 2grqA1 ALA 129 H -0.16 0.84 0.52 -0.55 8.40 9.05 2grqA1 ALA 129 HA -0.42 0.16 0.77 -0.75 4.34 4.10 2grqA1 ALA 129 HB3 -0.77 -0.03 -0.24 -0.04 1.41 0.33 2grqA1 GLN 130 H -0.10 0.30 0.13 -0.55 8.47 8.26 2grqA1 GLN 130 HA 0.01 0.15 0.73 -0.75 4.36 4.50 2grqA1 GLN 130 HB2 0.04 -0.16 0.12 -0.04 2.15 2.11 2grqA1 GLN 130 HB3 0.02 0.27 -0.06 -0.04 2.02 2.21 2grqA1 GLN 130 HG2 -0.04 0.24 0.04 -0.04 2.40 2.60 2grqA1 GLN 130 HG3 -0.02 -0.32 -0.13 -0.04 2.39 1.89 2grqA1 GLN 130 HE21 0.07 0.06 0.10 -0.04 6.97 7.16 2grqA1 GLN 130 HE22 0.04 0.59 0.14 -0.04 7.69 8.42 2grqA1 ALA 131 H 0.04 0.19 0.14 -0.55 8.40 8.21 2grqA1 ALA 131 HA 0.05 0.17 0.55 -0.75 4.34 4.35 2grqA1 ALA 131 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 2grqA1 GLU 132 H 0.08 0.10 -0.02 -0.55 8.60 8.21 2grqA1 GLU 132 HA 0.13 0.10 0.36 -0.75 4.29 4.13 2grqA1 GLU 132 HB2 0.13 0.04 0.10 -0.04 2.09 2.31 2grqA1 GLU 132 HB3 0.14 -0.04 0.10 -0.04 1.99 2.15 2grqA1 GLU 132 HG2 0.29 0.07 -0.05 -0.04 2.34 2.60 2grqA1 GLU 132 HG3 0.47 0.01 -0.32 -0.04 2.34 2.45 2grqA1 ALA 133 H -0.02 0.15 -0.15 -0.55 8.40 7.84 2grqA1 ALA 133 HA -0.19 0.08 0.33 -0.75 4.34 3.82 2grqA1 ALA 133 HB3 -0.52 0.05 -0.21 -0.04 1.41 0.68 2grqA1 TYR 134 H 0.09 0.22 -0.36 -0.55 8.29 7.68 2grqA1 TYR 134 HA -0.13 0.04 0.42 -0.75 4.56 4.13 2grqA1 TYR 134 HB2 -0.10 0.04 0.17 -0.04 3.06 3.13 2grqA1 TYR 134 HB3 -0.04 0.06 0.17 -0.04 2.98 3.14 2grqA1 TYR 134 HD2 -0.07 -0.02 -0.04 -0.04 7.15 6.97 2grqA1 TYR 134 HE2 -0.03 0.12 0.01 -0.04 6.85 6.90 2grqA1 THR 135 H 0.17 0.60 -0.09 -0.55 8.28 8.42 2grqA1 THR 135 HA -0.00 0.02 0.37 -0.75 4.39 4.02 2grqA1 THR 135 HB 0.11 0.10 0.19 -0.04 4.32 4.68 2grqA1 THR 135 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 2grqA1 ILE 136 H 0.13 0.49 -0.12 -0.55 8.25 8.21 2grqA1 ILE 136 HA 0.08 -0.00 0.39 -0.75 4.18 3.89 2grqA1 ILE 136 HB 0.44 0.07 0.07 -0.04 1.89 2.43 2grqA1 ILE 136 HG12 0.13 -0.04 -0.01 -0.04 1.49 1.52 2grqA1 ILE 136 HG13 0.20 0.18 0.08 -0.04 1.21 1.63 2grqA1 ILE 136 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.95 2grqA1 ILE 136 HD13 0.26 -0.02 -0.07 -0.04 0.88 1.01 2grqA1 TYR 137 H 0.07 0.61 -0.14 -0.55 8.29 8.28 2grqA1 TYR 137 HA -0.32 -0.05 0.34 -0.75 4.56 3.77 2grqA1 TYR 137 HB2 -0.86 0.03 0.13 -0.04 3.06 2.32 2grqA1 TYR 137 HB3 -0.44 0.11 0.18 -0.04 2.98 2.79 2grqA1 TYR 137 HD2 -1.16 0.03 -0.15 -0.04 7.15 5.82 2grqA1 TYR 137 HE2 -0.17 0.02 -0.02 -0.04 6.85 6.64 2grqA1 CYS 138 H -0.17 0.55 -0.22 -0.55 8.50 8.11 2grqA1 CYS 138 HA -0.14 0.05 0.52 -0.75 4.58 4.26 2grqA1 CYS 138 HB2 -0.29 0.08 0.09 -0.04 2.97 2.82 2grqA1 CYS 138 HB3 -0.16 -0.07 0.04 -0.04 2.97 2.74 2grqA1 GLN 139 H -0.07 0.41 -0.13 -0.55 8.47 8.13 2grqA1 GLN 139 HA -0.05 0.14 0.83 -0.75 4.36 4.53 2grqA1 GLN 139 HB2 -0.00 0.12 0.12 -0.04 2.15 2.35 2grqA1 GLN 139 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.92 2grqA1 GLN 139 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.34 2grqA1 GLN 139 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.23 2grqA1 GLN 139 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.90 2grqA1 GLN 139 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2grqA1 ASN 140 H -0.04 0.73 -0.09 -0.55 8.53 8.58 2grqA1 ASN 140 HA -0.04 0.09 0.69 -0.75 4.76 4.75 2grqA1 ASN 140 HB2 -0.00 0.11 -0.22 -0.04 2.88 2.73 2grqA1 ASN 140 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 2grqA1 ASN 140 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2grqA1 ASN 140 HD22 -0.01 0.07 0.01 -0.04 7.74 7.78 2grqA1 ARG 141 H -0.10 0.24 0.06 -0.55 8.46 8.10 2grqA1 ARG 141 HA -0.16 0.15 0.47 -0.75 4.34 4.04 2grqA1 ARG 141 HB2 -0.25 0.15 0.17 -0.04 1.90 1.93 2grqA1 ARG 141 HB3 -0.10 -0.07 0.13 -0.04 1.80 1.72 2grqA1 ARG 141 HG2 -0.15 0.03 0.03 -0.04 1.67 1.53 2grqA1 ARG 141 HG3 -0.06 -0.05 -0.10 -0.04 1.67 1.41 2grqA1 ARG 141 HD2 -0.29 -0.10 0.16 -0.04 3.22 2.96 2grqA1 ARG 141 HD3 -0.87 0.12 0.10 -0.04 3.22 2.52 2grqA1 VAL 142 H -0.03 0.11 -0.12 -0.55 8.24 7.66 2grqA1 VAL 142 HA -0.00 0.10 0.43 -0.75 4.13 3.91 2grqA1 VAL 142 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 2grqA1 VAL 142 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 2grqA1 VAL 142 HG23 -0.02 0.01 0.05 -0.04 0.95 0.96 2grqA1 GLU 143 H 0.01 0.12 -0.25 -0.55 8.60 7.93 2grqA1 GLU 143 HA -0.02 0.05 0.43 -0.75 4.29 3.99 2grqA1 GLU 143 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.10 2grqA1 GLU 143 HB3 0.03 0.19 0.14 -0.04 1.99 2.30 2grqA1 GLU 143 HG2 0.01 0.00 -0.02 -0.04 2.34 2.29 2grqA1 GLU 143 HG3 0.01 0.01 -0.23 -0.04 2.34 2.08 2grqA1 TYR 144 H 0.14 0.59 -0.12 -0.55 8.29 8.35 2grqA1 TYR 144 HA 0.15 -0.02 0.36 -0.75 4.56 4.29 2grqA1 TYR 144 HB2 0.06 0.02 -0.20 -0.04 3.06 2.90 2grqA1 TYR 144 HB3 -0.03 0.15 0.20 -0.04 2.98 3.25 2grqA1 TYR 144 HD2 0.17 -0.01 -0.05 -0.04 7.15 7.22 2grqA1 TYR 144 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2grqA1 GLU 145 H 0.11 0.66 -0.04 -0.55 8.60 8.79 2grqA1 GLU 145 HA -0.14 0.03 0.43 -0.75 4.29 3.85 2grqA1 GLU 145 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2grqA1 GLU 145 HB3 -0.02 -0.04 0.08 -0.04 1.99 1.97 2grqA1 GLU 145 HG2 0.12 0.22 0.12 -0.04 2.34 2.75 2grqA1 GLU 145 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 2grqA1 LYS 146 H -0.06 0.43 -0.31 -0.55 8.42 7.93 2grqA1 LYS 146 HA -0.10 0.01 0.46 -0.75 4.32 3.93 2grqA1 LYS 146 HB2 -0.06 0.02 0.14 -0.04 1.87 1.94 2grqA1 LYS 146 HB3 -0.08 0.15 0.22 -0.04 1.79 2.04 2grqA1 LYS 146 HG2 -0.10 -0.01 -0.18 -0.04 1.46 1.13 2grqA1 LYS 146 HG3 -0.07 -0.03 0.05 -0.04 1.46 1.37 2grqA1 LYS 146 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.57 2grqA1 LYS 146 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.57 2grqA1 LYS 146 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.86 2grqA1 LYS 146 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.86 2grqA1 ARG 147 H -0.19 0.57 -0.09 -0.55 8.46 8.20 2grqA1 ARG 147 HA -0.27 -0.00 0.45 -0.75 4.34 3.77 2grqA1 ARG 147 HB2 -0.42 0.15 0.16 -0.04 1.90 1.75 2grqA1 ARG 147 HB3 -0.83 -0.06 0.03 -0.04 1.80 0.89 2grqA1 ARG 147 HG2 -0.30 -0.05 0.02 -0.04 1.67 1.29 2grqA1 ARG 147 HG3 -0.19 0.19 0.07 -0.04 1.67 1.70 2grqA1 ARG 147 HD2 -0.15 -0.01 -0.06 -0.04 3.22 2.96 2grqA1 ARG 147 HD3 -0.72 -0.04 -0.03 -0.04 3.22 2.39 2grqA1 VAL 148 H -0.37 0.48 -0.16 -0.55 8.24 7.65 2grqA1 VAL 148 HA -0.50 0.03 0.46 -0.75 4.13 3.37 2grqA1 VAL 148 HB -0.48 0.07 0.17 -0.04 2.12 1.85 2grqA1 VAL 148 HG13 -1.61 0.02 -0.23 -0.04 0.97 -0.88 2grqA1 VAL 148 HG23 -0.66 0.06 0.01 -0.04 0.95 0.32 2grqA1 ARG 149 H -0.25 0.58 -0.06 -0.55 8.46 8.18 2grqA1 ARG 149 HA -0.17 0.29 0.50 -0.75 4.34 4.20 2grqA1 ARG 149 HB2 -0.12 0.07 0.20 -0.04 1.90 2.00 2grqA1 ARG 149 HB3 -0.09 -0.06 0.05 -0.04 1.80 1.66 2grqA1 ARG 149 HG2 -0.10 0.01 0.15 -0.04 1.67 1.69 2grqA1 ARG 149 HG3 -0.12 0.22 0.12 -0.04 1.67 1.85 2grqA1 ARG 149 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.15 2grqA1 ARG 149 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 2grqA1 ALA 150 H -0.17 0.47 -0.16 -0.55 8.40 7.98 2grqA1 ALA 150 HA -0.11 0.01 0.44 -0.75 4.34 3.93 2grqA1 ALA 150 HB3 -0.14 0.02 0.11 -0.04 1.41 1.36 2grqA1 GLN 151 H -0.17 0.49 -0.20 -0.55 8.47 8.05 2grqA1 GLN 151 HA -0.09 -0.00 0.49 -0.75 4.36 4.00 2grqA1 GLN 151 HB2 -0.04 -0.05 0.15 -0.04 2.15 2.16 2grqA1 GLN 151 HB3 -0.14 0.17 0.22 -0.04 2.02 2.22 2grqA1 GLN 151 HG2 0.45 0.05 -0.21 -0.04 2.40 2.65 2grqA1 GLN 151 HG3 0.49 -0.02 0.05 -0.04 2.39 2.87 2grqA1 GLN 151 HE21 0.23 0.22 0.10 -0.04 6.97 7.47 2grqA1 GLN 151 HE22 -0.24 0.07 0.02 -0.04 7.69 7.50 2grqA1 ALA 152 H -0.07 0.52 -0.17 -0.55 8.40 8.13 2grqA1 ALA 152 HA 0.34 -0.02 0.38 -0.75 4.34 4.28 2grqA1 ALA 152 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 2grqA1 LYS 153 H -0.05 0.44 -0.21 -0.55 8.42 8.05 2grqA1 LYS 153 HA -0.03 0.06 0.43 -0.75 4.32 4.02 2grqA1 LYS 153 HB2 -0.05 0.02 0.11 -0.04 1.87 1.91 2grqA1 LYS 153 HB3 -0.08 0.09 0.14 -0.04 1.79 1.90 2grqA1 LYS 153 HG2 -0.06 0.00 -0.11 -0.04 1.46 1.26 2grqA1 LYS 153 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 2grqA1 LYS 153 HD2 -0.04 -0.02 -0.00 -0.04 1.69 1.58 2grqA1 LYS 153 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.56 2grqA1 LYS 153 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2grqA1 LYS 153 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 2grqA1 LYS 154 H -0.13 0.41 -0.22 -0.55 8.42 7.92 2grqA1 LYS 154 HA -0.20 -0.03 0.43 -0.75 4.32 3.77 2grqA1 LYS 154 HB2 -0.27 -0.02 0.14 -0.04 1.87 1.68 2grqA1 LYS 154 HB3 -0.49 0.16 0.20 -0.04 1.79 1.62 2grqA1 LYS 154 HG2 -1.00 0.04 -0.18 -0.04 1.46 0.28 2grqA1 LYS 154 HG3 -0.35 -0.07 0.07 -0.04 1.46 1.06 2grqA1 LYS 154 HD2 -0.27 -0.06 0.01 -0.04 1.69 1.33 2grqA1 LYS 154 HD3 -0.60 0.03 0.01 -0.04 1.68 1.08 2grqA1 LYS 154 HE2 -0.39 0.04 -0.02 -0.04 2.99 2.58 2grqA1 LYS 154 HE3 -0.20 -0.04 0.00 -0.04 2.99 2.71 2grqA1 PHE 155 H -0.06 0.37 -0.34 -0.55 8.34 7.77 2grqA1 PHE 155 HA -0.05 0.15 0.80 -0.75 4.62 4.77 2grqA1 PHE 155 HB2 -0.17 0.01 0.07 -0.04 3.15 3.02 2grqA1 PHE 155 HB3 -0.17 0.09 0.20 -0.04 3.06 3.14 2grqA1 PHE 155 HD2 0.14 0.06 0.01 -0.04 7.28 7.45 2grqA1 PHE 155 HE2 0.08 -0.07 0.00 -0.04 7.38 7.36 2grqA1 PHE 155 HZ 0.07 -0.03 -0.03 -0.04 7.32 7.29 2grqA1 ALA 156 H -0.04 0.33 -0.56 -0.55 8.40 7.59 2grqA1 ALA 156 HA -0.05 0.19 0.73 -0.75 4.34 4.45 2grqA1 ALA 156 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 2grqA1 PRO 157 HA -0.00 0.12 0.28 -0.51 4.44 4.33 2grqA1 PRO 157 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 2grqA1 PRO 157 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2grqA1 PRO 157 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.01 2grqA1 PRO 157 HG3 -0.04 -0.00 0.03 -0.04 2.03 1.98 2grqA1 PRO 157 HD2 -0.04 0.44 0.34 -0.04 3.68 4.38 2grqA1 PRO 157 HD3 -0.07 0.10 0.25 -0.04 3.65 3.88