============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 5 0.900 32.060 -9.163 -52.907 -99.200 -91.000 TYR 13 0.840 34.243 -23.239 -62.355 -99.200 -91.000 PHE 14 1.000 36.626 -20.418 -65.971 -99.200 -91.000 PHE 21 1.000 44.537 -29.211 -68.331 -99.200 -91.000 TYR 34 0.840 50.731 -42.550 -65.350 -99.200 -91.000 HIS 42 0.900 46.328 -33.278 -58.775 -99.200 -91.000 TYR 52 0.840 29.882 -23.977 -58.408 -99.200 -91.000 TYR 58 0.840 29.845 -17.826 -66.690 -99.200 -91.000 TRP 77 1.040 26.071 -12.652 -69.487 -99.200 -91.000 TRP6 77 1.020 28.369 -12.241 -69.147 -99.200 -91.000 PHE 83 1.000 30.199 -19.580 -71.387 -99.200 -91.000 PHE 90 1.000 36.116 -28.005 -68.413 -99.200 -91.000 PHE 91 1.000 29.438 -33.172 -67.641 -99.200 -91.000 HIS 123 0.900 40.642 -20.404 -71.908 -99.200 -91.000 PHE 126 1.000 31.491 -17.938 -76.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gqaA1 ALA 1 HA -0.02 -0.06 0.15 -0.75 4.34 3.66 1gqaA1 ALA 1 HB3 0.04 -0.03 0.01 -0.04 1.41 1.39 1gqaA1 ASP 2 H -0.13 0.04 0.10 -0.55 8.40 7.86 1gqaA1 ASP 2 HA -0.05 0.18 0.62 -0.75 4.63 4.63 1gqaA1 ASP 2 HB2 -0.07 0.05 0.17 -0.04 2.71 2.81 1gqaA1 ASP 2 HB3 -0.16 0.05 0.14 -0.04 2.70 2.69 1gqaA1 ALA 3 H -0.01 0.18 0.20 -0.55 8.40 8.22 1gqaA1 ALA 3 HA 0.02 0.18 0.38 -0.75 4.34 4.16 1gqaA1 ALA 3 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1gqaA1 GLU 4 H 0.04 0.07 -0.15 -0.55 8.60 8.02 1gqaA1 GLU 4 HA 0.06 0.12 0.35 -0.75 4.29 4.07 1gqaA1 GLU 4 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 1gqaA1 GLU 4 HB3 0.16 -0.05 0.02 -0.04 1.99 2.08 1gqaA1 GLU 4 HG2 0.14 0.01 -0.15 -0.04 2.34 2.30 1gqaA1 GLU 4 HG3 0.06 0.03 0.04 -0.04 2.34 2.43 1gqaA1 HIS 5 H 0.21 0.12 -0.42 -0.55 8.41 7.77 1gqaA1 HIS 5 HA 0.01 0.06 0.51 -0.75 4.63 4.45 1gqaA1 HIS 5 HB2 0.01 0.11 0.10 -0.04 3.26 3.45 1gqaA1 HIS 5 HB3 0.01 0.04 -0.03 -0.04 3.20 3.18 1gqaA1 HIS 5 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1gqaA1 HIS 5 HE1 0.01 0.02 -0.02 -0.04 7.75 7.70 1gqaA1 VAL 6 H 0.10 0.48 -0.10 -0.55 8.24 8.17 1gqaA1 VAL 6 HA 0.05 0.02 0.47 -0.75 4.13 3.91 1gqaA1 VAL 6 HB 0.05 0.08 0.14 -0.04 2.12 2.36 1gqaA1 VAL 6 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.92 1gqaA1 VAL 6 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1gqaA1 VAL 7 H 0.06 0.55 -0.16 -0.55 8.24 8.14 1gqaA1 VAL 7 HA 0.06 0.04 0.40 -0.75 4.13 3.88 1gqaA1 VAL 7 HB 0.05 0.04 0.12 -0.04 2.12 2.29 1gqaA1 VAL 7 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.80 1gqaA1 VAL 7 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1gqaA1 GLU 8 H 0.03 0.55 -0.11 -0.55 8.60 8.52 1gqaA1 GLU 8 HA 0.02 -0.00 0.39 -0.75 4.29 3.94 1gqaA1 GLU 8 HB2 -0.06 0.11 0.19 -0.04 2.09 2.29 1gqaA1 GLU 8 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 1gqaA1 GLU 8 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.29 1gqaA1 GLU 8 HG3 0.00 0.47 0.20 -0.04 2.34 2.98 1gqaA1 ALA 9 H 0.01 0.57 -0.22 -0.55 8.40 8.22 1gqaA1 ALA 9 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 1gqaA1 ALA 9 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1gqaA1 ARG 10 H 0.02 0.60 -0.09 -0.55 8.46 8.44 1gqaA1 ARG 10 HA -0.02 0.00 0.46 -0.75 4.34 4.03 1gqaA1 ARG 10 HB2 -0.05 0.19 0.20 -0.04 1.90 2.20 1gqaA1 ARG 10 HB3 0.07 0.04 0.23 -0.04 1.80 2.10 1gqaA1 ARG 10 HG2 0.26 -0.08 -0.13 -0.04 1.67 1.67 1gqaA1 ARG 10 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 1gqaA1 ARG 10 HD2 0.07 -0.09 -0.02 -0.04 3.22 3.14 1gqaA1 ARG 10 HD3 -0.32 0.28 0.02 -0.04 3.22 3.16 1gqaA1 LYS 11 H 0.09 0.67 0.02 -0.55 8.42 8.65 1gqaA1 LYS 11 HA 0.24 -0.01 0.56 -0.75 4.32 4.35 1gqaA1 LYS 11 HB2 0.06 0.13 0.15 -0.04 1.87 2.17 1gqaA1 LYS 11 HB3 0.08 -0.06 0.06 -0.04 1.79 1.82 1gqaA1 LYS 11 HG2 0.11 -0.11 0.07 -0.04 1.46 1.48 1gqaA1 LYS 11 HG3 0.08 0.20 0.14 -0.04 1.46 1.84 1gqaA1 LYS 11 HD2 0.05 -0.08 0.04 -0.04 1.69 1.66 1gqaA1 LYS 11 HD3 0.05 0.04 0.12 -0.04 1.68 1.85 1gqaA1 LYS 11 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.93 1gqaA1 LYS 11 HE3 0.04 -0.04 0.01 -0.04 2.99 2.95 1gqaA1 GLY 12 H 0.05 0.56 -0.22 -0.55 8.43 8.27 1gqaA1 GLY 12 HA2 0.02 -0.02 0.44 -0.51 4.01 3.94 1gqaA1 GLY 12 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1gqaA1 TYR 13 H 0.08 0.57 -0.18 -0.55 8.29 8.21 1gqaA1 TYR 13 HA -0.17 -0.01 0.43 -0.75 4.56 4.06 1gqaA1 TYR 13 HB2 -0.18 0.03 0.15 -0.04 3.06 3.02 1gqaA1 TYR 13 HB3 -0.33 0.19 0.23 -0.04 2.98 3.03 1gqaA1 TYR 13 HD2 -0.94 -0.01 -0.04 -0.04 7.15 6.12 1gqaA1 TYR 13 HE2 -0.17 0.06 -0.01 -0.04 6.85 6.70 1gqaA1 PHE 14 H 0.08 0.46 -0.10 -0.55 8.34 8.23 1gqaA1 PHE 14 HA -0.10 0.02 0.49 -0.75 4.62 4.27 1gqaA1 PHE 14 HB2 0.06 0.07 0.13 -0.04 3.15 3.37 1gqaA1 PHE 14 HB3 0.03 -0.06 0.06 -0.04 3.06 3.05 1gqaA1 PHE 14 HD2 0.08 0.04 0.02 -0.04 7.28 7.37 1gqaA1 PHE 14 HE2 0.13 -0.00 -0.03 -0.04 7.38 7.44 1gqaA1 PHE 14 HZ 0.29 -0.00 -0.04 -0.04 7.32 7.53 1gqaA1 SER 15 H 0.07 0.63 -0.20 -0.55 8.46 8.41 1gqaA1 SER 15 HA 0.05 -0.03 0.46 -0.75 4.49 4.22 1gqaA1 SER 15 HB2 0.01 0.18 0.23 -0.04 3.95 4.34 1gqaA1 SER 15 HB3 0.01 -0.08 0.03 -0.04 3.93 3.86 1gqaA1 LEU 16 H -0.09 0.55 -0.21 -0.55 8.37 8.08 1gqaA1 LEU 16 HA -0.04 0.00 0.42 -0.75 4.35 3.98 1gqaA1 LEU 16 HB2 -0.22 0.18 0.17 -0.04 1.64 1.73 1gqaA1 LEU 16 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.43 1gqaA1 LEU 16 HG -0.06 0.12 0.05 -0.04 1.64 1.70 1gqaA1 LEU 16 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 1gqaA1 LEU 16 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.78 1gqaA1 VAL 17 H -0.22 0.52 0.00 -0.55 8.24 7.99 1gqaA1 VAL 17 HA -0.02 0.01 0.47 -0.75 4.13 3.84 1gqaA1 VAL 17 HB -0.00 0.12 0.21 -0.04 2.12 2.41 1gqaA1 VAL 17 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.88 1gqaA1 VAL 17 HG23 -0.41 0.07 0.05 -0.04 0.95 0.62 1gqaA1 ALA 18 H 0.05 0.70 -0.16 -0.55 8.40 8.44 1gqaA1 ALA 18 HA 0.14 -0.04 0.29 -0.75 4.34 3.98 1gqaA1 ALA 18 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1gqaA1 LEU 19 H 0.03 0.53 -0.21 -0.55 8.37 8.17 1gqaA1 LEU 19 HA 0.01 -0.03 0.43 -0.75 4.35 4.00 1gqaA1 LEU 19 HB2 0.01 0.18 0.20 -0.04 1.64 1.98 1gqaA1 LEU 19 HB3 0.01 0.08 0.12 -0.04 1.64 1.81 1gqaA1 LEU 19 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1gqaA1 LEU 19 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 1gqaA1 LEU 19 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 1gqaA1 GLU 20 H 0.04 0.57 -0.10 -0.55 8.60 8.57 1gqaA1 GLU 20 HA -0.02 0.05 0.64 -0.75 4.29 4.20 1gqaA1 GLU 20 HB2 0.08 0.08 0.12 -0.04 2.09 2.33 1gqaA1 GLU 20 HB3 0.11 0.01 0.08 -0.04 1.99 2.14 1gqaA1 GLU 20 HG2 0.04 0.12 0.03 -0.04 2.34 2.49 1gqaA1 GLU 20 HG3 0.05 -0.04 -0.08 -0.04 2.34 2.23 1gqaA1 PHE 21 H 0.19 0.57 -0.05 -0.55 8.34 8.50 1gqaA1 PHE 21 HA 0.01 0.02 0.50 -0.75 4.62 4.39 1gqaA1 PHE 21 HB2 0.07 0.03 0.06 -0.04 3.15 3.28 1gqaA1 PHE 21 HB3 0.03 0.09 0.05 -0.04 3.06 3.19 1gqaA1 PHE 21 HD2 0.05 0.04 -0.08 -0.04 7.28 7.25 1gqaA1 PHE 21 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1gqaA1 PHE 21 HZ 0.04 0.02 -0.02 -0.04 7.32 7.32 1gqaA1 GLY 22 H 0.06 0.55 -0.18 -0.55 8.43 8.31 1gqaA1 GLY 22 HA2 -0.05 -0.03 0.40 -0.51 4.01 3.82 1gqaA1 GLY 22 HA3 -0.05 0.14 0.30 -0.51 4.01 3.89 1gqaA1 PRO 23 HA -0.12 0.03 0.48 -0.51 4.44 4.32 1gqaA1 PRO 23 HB2 -0.33 0.04 -0.08 -0.04 2.28 1.86 1gqaA1 PRO 23 HB3 -0.15 -0.01 0.05 -0.04 2.02 1.86 1gqaA1 PRO 23 HG2 -1.18 0.07 0.08 -0.04 2.03 0.96 1gqaA1 PRO 23 HG3 -0.28 0.01 0.06 -0.04 2.03 1.77 1gqaA1 PRO 23 HD2 -0.31 0.27 -0.32 -0.04 3.68 3.28 1gqaA1 PRO 23 HD3 -0.18 0.23 0.09 -0.04 3.65 3.75 1gqaA1 LEU 24 H -0.22 0.33 -0.26 -0.55 8.37 7.68 1gqaA1 LEU 24 HA -0.07 0.00 0.53 -0.75 4.35 4.06 1gqaA1 LEU 24 HB2 -0.31 0.16 0.16 -0.04 1.64 1.60 1gqaA1 LEU 24 HB3 -0.11 -0.04 0.06 -0.04 1.64 1.50 1gqaA1 LEU 24 HG -0.04 0.09 0.09 -0.04 1.64 1.74 1gqaA1 LEU 24 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1gqaA1 LEU 24 HD23 0.05 0.01 0.07 -0.04 0.89 0.98 1gqaA1 ALA 25 H -0.50 0.63 -0.09 -0.55 8.40 7.90 1gqaA1 ALA 25 HA -0.27 0.00 0.32 -0.75 4.34 3.64 1gqaA1 ALA 25 HB3 -0.42 0.04 0.07 -0.04 1.41 1.06 1gqaA1 ALA 26 H -0.14 0.53 -0.13 -0.55 8.40 8.11 1gqaA1 ALA 26 HA -0.05 0.02 0.44 -0.75 4.34 3.99 1gqaA1 ALA 26 HB3 -0.05 0.03 0.07 -0.04 1.41 1.41 1gqaA1 MET 27 H -0.05 0.55 -0.21 -0.55 8.47 8.20 1gqaA1 MET 27 HA 0.02 0.28 0.48 -0.75 4.52 4.55 1gqaA1 MET 27 HB2 0.01 0.15 0.18 -0.04 2.15 2.45 1gqaA1 MET 27 HB3 0.12 -0.10 -0.05 -0.04 2.03 1.96 1gqaA1 MET 27 HG2 0.06 0.16 -0.28 -0.04 2.63 2.52 1gqaA1 MET 27 HG3 0.01 0.03 -0.03 -0.04 2.56 2.52 1gqaA1 MET 27 HE3 -0.01 0.02 -0.03 -0.04 2.10 2.04 1gqaA1 ALA 28 H -0.04 0.53 -0.11 -0.55 8.40 8.23 1gqaA1 ALA 28 HA -0.01 -0.02 0.42 -0.75 4.34 3.97 1gqaA1 ALA 28 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 1gqaA1 LYS 29 H -0.03 0.40 -0.33 -0.55 8.42 7.90 1gqaA1 LYS 29 HA -0.01 0.07 0.55 -0.75 4.32 4.18 1gqaA1 LYS 29 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 1gqaA1 LYS 29 HB3 -0.01 -0.06 -0.01 -0.04 1.79 1.67 1gqaA1 LYS 29 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.39 1gqaA1 LYS 29 HG3 -0.02 0.11 0.03 -0.04 1.46 1.54 1gqaA1 LYS 29 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1gqaA1 LYS 29 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1gqaA1 LYS 29 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1gqaA1 LYS 29 HE3 -0.01 0.01 -0.09 -0.04 2.99 2.86 1gqaA1 GLY 30 H -0.00 0.31 -0.25 -0.55 8.43 7.93 1gqaA1 GLY 30 HA2 0.01 0.03 0.23 -0.51 4.01 3.77 1gqaA1 GLY 30 HA3 -0.00 0.09 0.61 -0.51 4.01 4.20 1gqaA1 GLU 31 H -0.01 0.39 0.05 -0.55 8.60 8.49 1gqaA1 GLU 31 HA -0.00 0.08 0.44 -0.75 4.29 4.05 1gqaA1 GLU 31 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 1gqaA1 GLU 31 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 1gqaA1 GLU 31 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1gqaA1 GLU 31 HG3 -0.00 0.03 -0.08 -0.04 2.34 2.24 1gqaA1 MET 32 H 0.00 0.28 -0.22 -0.55 8.47 7.98 1gqaA1 MET 32 HA 0.00 0.16 0.68 -0.75 4.52 4.61 1gqaA1 MET 32 HB2 -0.01 -0.02 -0.18 -0.04 2.15 1.90 1gqaA1 MET 32 HB3 -0.01 -0.09 -0.24 -0.04 2.03 1.65 1gqaA1 MET 32 HG2 0.00 0.19 -0.20 -0.04 2.63 2.58 1gqaA1 MET 32 HG3 -0.00 -0.00 -0.01 -0.04 2.56 2.51 1gqaA1 MET 32 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1gqaA1 PRO 33 HA 0.05 0.03 0.40 -0.51 4.44 4.41 1gqaA1 PRO 33 HB2 0.01 -0.03 -0.10 -0.04 2.28 2.12 1gqaA1 PRO 33 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1gqaA1 PRO 33 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 1gqaA1 PRO 33 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1gqaA1 PRO 33 HD2 0.01 0.06 0.17 -0.04 3.68 3.87 1gqaA1 PRO 33 HD3 0.01 0.24 0.17 -0.04 3.65 4.02 1gqaA1 TYR 34 H 0.16 0.09 0.18 -0.55 8.29 8.17 1gqaA1 TYR 34 HA -0.01 0.10 0.45 -0.75 4.56 4.34 1gqaA1 TYR 34 HB2 -0.01 0.09 0.14 -0.04 3.06 3.24 1gqaA1 TYR 34 HB3 -0.01 -0.03 0.19 -0.04 2.98 3.09 1gqaA1 TYR 34 HD2 -0.01 0.05 -0.05 -0.04 7.15 7.10 1gqaA1 TYR 34 HE2 -0.01 0.12 -0.06 -0.04 6.85 6.86 1gqaA1 ASP 35 H -0.32 0.26 0.11 -0.55 8.40 7.90 1gqaA1 ASP 35 HA -0.26 0.17 0.85 -0.75 4.63 4.63 1gqaA1 ASP 35 HB2 -0.09 0.17 -0.10 -0.04 2.71 2.65 1gqaA1 ASP 35 HB3 -0.11 0.02 0.16 -0.04 2.70 2.73 1gqaA1 ALA 36 H -0.46 0.24 0.08 -0.55 8.40 7.71 1gqaA1 ALA 36 HA -0.44 0.20 0.36 -0.75 4.34 3.71 1gqaA1 ALA 36 HB3 -0.10 0.02 0.11 -0.04 1.41 1.41 1gqaA1 ALA 37 H -0.14 0.09 -0.12 -0.55 8.40 7.68 1gqaA1 ALA 37 HA -0.07 0.14 0.58 -0.75 4.34 4.23 1gqaA1 ALA 37 HB3 -0.07 0.02 0.06 -0.04 1.41 1.39 1gqaA1 ALA 38 H -0.11 0.07 -0.12 -0.55 8.40 7.69 1gqaA1 ALA 38 HA -0.15 0.07 0.50 -0.75 4.34 4.00 1gqaA1 ALA 38 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 1gqaA1 ALA 39 H -0.12 0.56 -0.15 -0.55 8.40 8.15 1gqaA1 ALA 39 HA 0.06 0.02 0.39 -0.75 4.34 4.06 1gqaA1 ALA 39 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1gqaA1 LYS 40 H -0.06 0.45 -0.22 -0.55 8.42 8.04 1gqaA1 LYS 40 HA -0.01 0.06 0.42 -0.75 4.32 4.04 1gqaA1 LYS 40 HB2 -0.05 0.04 0.14 -0.04 1.87 1.97 1gqaA1 LYS 40 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 1gqaA1 LYS 40 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1gqaA1 LYS 40 HG3 -0.03 0.29 0.05 -0.04 1.46 1.73 1gqaA1 LYS 40 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1gqaA1 LYS 40 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1gqaA1 LYS 40 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1gqaA1 LYS 40 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1gqaA1 ALA 41 H -0.10 0.48 -0.21 -0.55 8.40 8.03 1gqaA1 ALA 41 HA -0.08 0.00 0.43 -0.75 4.34 3.93 1gqaA1 ALA 41 HB3 -0.21 0.03 0.13 -0.04 1.41 1.31 1gqaA1 HIS 42 H -0.18 0.56 -0.05 -0.55 8.41 8.19 1gqaA1 HIS 42 HA -0.00 0.00 0.47 -0.75 4.63 4.35 1gqaA1 HIS 42 HB2 -0.01 0.03 0.15 -0.04 3.26 3.39 1gqaA1 HIS 42 HB3 0.01 0.20 0.11 -0.04 3.20 3.48 1gqaA1 HIS 42 HD2 -0.03 -0.04 -0.13 -0.04 6.97 6.72 1gqaA1 HIS 42 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 1gqaA1 ALA 43 H 0.07 0.56 -0.12 -0.55 8.40 8.35 1gqaA1 ALA 43 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 1gqaA1 ALA 43 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1gqaA1 SER 44 H -0.01 0.73 -0.08 -0.55 8.46 8.56 1gqaA1 SER 44 HA -0.02 0.01 0.54 -0.75 4.49 4.27 1gqaA1 SER 44 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 1gqaA1 SER 44 HB3 -0.02 0.17 0.16 -0.04 3.93 4.20 1gqaA1 ASP 45 H 0.01 0.51 -0.15 -0.55 8.40 8.22 1gqaA1 ASP 45 HA 0.01 -0.03 0.43 -0.75 4.63 4.29 1gqaA1 ASP 45 HB2 0.04 0.18 0.25 -0.04 2.71 3.13 1gqaA1 ASP 45 HB3 0.05 0.00 0.01 -0.04 2.70 2.72 1gqaA1 LEU 46 H 0.04 0.59 -0.14 -0.55 8.37 8.32 1gqaA1 LEU 46 HA 0.03 -0.03 0.47 -0.75 4.35 4.07 1gqaA1 LEU 46 HB2 0.07 0.19 0.16 -0.04 1.64 2.02 1gqaA1 LEU 46 HB3 0.01 0.11 0.08 -0.04 1.64 1.81 1gqaA1 LEU 46 HG 0.03 -0.03 -0.03 -0.04 1.64 1.56 1gqaA1 LEU 46 HD13 0.12 -0.02 0.06 -0.04 0.93 1.05 1gqaA1 LEU 46 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.97 1gqaA1 VAL 47 H -0.02 0.50 -0.17 -0.55 8.24 8.01 1gqaA1 VAL 47 HA -0.10 0.01 0.46 -0.75 4.13 3.75 1gqaA1 VAL 47 HB -0.03 0.13 0.20 -0.04 2.12 2.38 1gqaA1 VAL 47 HG13 -0.05 -0.02 -0.11 -0.04 0.97 0.74 1gqaA1 VAL 47 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 1gqaA1 THR 48 H 0.01 0.53 -0.10 -0.55 8.28 8.17 1gqaA1 THR 48 HA 0.05 -0.01 0.46 -0.75 4.39 4.14 1gqaA1 THR 48 HB 0.02 0.20 0.20 -0.04 4.32 4.70 1gqaA1 THR 48 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.12 1gqaA1 LEU 49 H 0.03 0.51 -0.08 -0.55 8.37 8.28 1gqaA1 LEU 49 HA 0.11 -0.02 0.51 -0.75 4.35 4.20 1gqaA1 LEU 49 HB2 0.03 0.17 0.14 -0.04 1.64 1.93 1gqaA1 LEU 49 HB3 -0.06 -0.05 0.02 -0.04 1.64 1.51 1gqaA1 LEU 49 HG -0.01 0.25 0.06 -0.04 1.64 1.90 1gqaA1 LEU 49 HD13 -0.12 -0.02 -0.13 -0.04 0.93 0.62 1gqaA1 LEU 49 HD23 -0.06 -0.03 -0.01 -0.04 0.89 0.75 1gqaA1 THR 50 H 0.08 0.44 -0.29 -0.55 8.28 7.96 1gqaA1 THR 50 HA 0.30 0.05 0.51 -0.75 4.39 4.49 1gqaA1 THR 50 HB 0.28 -0.08 0.12 -0.04 4.32 4.59 1gqaA1 THR 50 HG23 -0.25 0.05 -0.00 -0.04 1.22 0.97 1gqaA1 LYS 51 H 0.15 0.32 -0.35 -0.55 8.42 7.99 1gqaA1 LYS 51 HA 0.17 0.01 0.55 -0.75 4.32 4.30 1gqaA1 LYS 51 HB2 0.11 0.13 0.14 -0.04 1.87 2.22 1gqaA1 LYS 51 HB3 0.10 -0.12 0.05 -0.04 1.79 1.78 1gqaA1 LYS 51 HG2 0.13 0.10 0.00 -0.04 1.46 1.65 1gqaA1 LYS 51 HG3 0.07 -0.07 -0.04 -0.04 1.46 1.38 1gqaA1 LYS 51 HD2 0.07 -0.06 -0.00 -0.04 1.69 1.66 1gqaA1 LYS 51 HD3 0.14 -0.01 0.01 -0.04 1.68 1.78 1gqaA1 LYS 51 HE2 0.08 -0.05 -0.02 -0.04 2.99 2.97 1gqaA1 LYS 51 HE3 0.06 0.04 -0.04 -0.04 2.99 3.00 1gqaA1 TYR 52 H 0.28 0.31 -0.20 -0.55 8.29 8.12 1gqaA1 TYR 52 HA 0.04 -0.10 0.44 -0.75 4.56 4.19 1gqaA1 TYR 52 HB2 0.10 -0.03 0.10 -0.04 3.06 3.19 1gqaA1 TYR 52 HB3 0.19 0.26 0.13 -0.04 2.98 3.52 1gqaA1 TYR 52 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 1gqaA1 TYR 52 HE2 -0.09 -0.06 -0.08 -0.04 6.85 6.58 1gqaA1 ASP 53 H -0.40 0.05 0.18 -0.55 8.40 7.68 1gqaA1 ASP 53 HA -0.16 0.25 0.66 -0.75 4.63 4.63 1gqaA1 ASP 53 HB2 -0.14 0.10 0.14 -0.04 2.71 2.77 1gqaA1 ASP 53 HB3 -0.26 -0.05 0.25 -0.04 2.70 2.59 1gqaA1 PRO 54 HA -0.18 0.12 0.43 -0.51 4.44 4.29 1gqaA1 PRO 54 HB2 0.15 -0.03 0.07 -0.04 2.28 2.43 1gqaA1 PRO 54 HB3 -0.34 0.05 0.06 -0.04 2.02 1.76 1gqaA1 PRO 54 HG2 0.04 -0.02 0.03 -0.04 2.03 2.04 1gqaA1 PRO 54 HG3 -0.07 0.17 0.07 -0.04 2.03 2.15 1gqaA1 PRO 54 HD2 -0.06 0.01 0.14 -0.04 3.68 3.73 1gqaA1 PRO 54 HD3 -0.07 0.49 0.38 -0.04 3.65 4.42 1gqaA1 SER 55 H -0.09 0.17 -0.46 -0.55 8.46 7.53 1gqaA1 SER 55 HA 0.10 0.09 0.35 -0.75 4.49 4.28 1gqaA1 SER 55 HB2 -0.05 0.01 0.05 -0.04 3.95 3.92 1gqaA1 SER 55 HB3 0.01 0.04 -0.09 -0.04 3.93 3.85 1gqaA1 ASP 56 H -0.04 0.18 -0.14 -0.55 8.40 7.86 1gqaA1 ASP 56 HA 0.03 0.09 0.37 -0.75 4.63 4.37 1gqaA1 ASP 56 HB2 0.01 0.02 0.01 -0.04 2.71 2.71 1gqaA1 ASP 56 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 1gqaA1 LEU 57 H -0.05 0.30 -0.64 -0.55 8.37 7.43 1gqaA1 LEU 57 HA -0.09 0.06 0.38 -0.75 4.35 3.94 1gqaA1 LEU 57 HB2 -0.53 0.24 0.06 -0.04 1.64 1.36 1gqaA1 LEU 57 HB3 -0.46 -0.07 0.07 -0.04 1.64 1.14 1gqaA1 LEU 57 HG -0.05 -0.09 -0.03 -0.04 1.64 1.43 1gqaA1 LEU 57 HD13 -0.39 -0.00 0.02 -0.04 0.93 0.52 1gqaA1 LEU 57 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 1gqaA1 TYR 58 H 0.08 0.45 -0.44 -0.55 8.29 7.84 1gqaA1 TYR 58 HA 0.26 0.18 0.83 -0.75 4.56 5.07 1gqaA1 TYR 58 HB2 -0.09 0.04 0.08 -0.04 3.06 3.06 1gqaA1 TYR 58 HB3 -0.40 -0.08 0.08 -0.04 2.98 2.53 1gqaA1 TYR 58 HD2 -0.30 0.04 -0.10 -0.04 7.15 6.74 1gqaA1 TYR 58 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.68 1gqaA1 ALA 59 H 0.18 0.24 -0.39 -0.55 8.40 7.87 1gqaA1 ALA 59 HA 0.18 0.04 0.45 -0.75 4.34 4.26 1gqaA1 ALA 59 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1gqaA1 PRO 60 HA -0.65 -0.04 0.47 -0.51 4.44 3.71 1gqaA1 PRO 60 HB2 -0.12 0.02 -0.02 -0.04 2.28 2.12 1gqaA1 PRO 60 HB3 -0.09 0.01 0.14 -0.04 2.02 2.03 1gqaA1 PRO 60 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 1gqaA1 PRO 60 HG3 0.05 0.03 0.10 -0.04 2.03 2.18 1gqaA1 PRO 60 HD2 0.09 0.08 0.24 -0.04 3.68 4.05 1gqaA1 PRO 60 HD3 0.21 0.21 0.23 -0.04 3.65 4.25 1gqaA1 GLY 61 H -0.64 0.06 0.17 -0.55 8.43 7.47 1gqaA1 GLY 61 HA2 -0.29 -0.05 0.33 -0.51 4.01 3.49 1gqaA1 GLY 61 HA3 -0.19 0.15 0.51 -0.51 4.01 3.98 1gqaA1 THR 62 H -0.60 0.16 -0.13 -0.55 8.28 7.16 1gqaA1 THR 62 HA -0.09 0.22 0.98 -0.75 4.39 4.75 1gqaA1 THR 62 HB 0.05 -0.07 0.13 -0.04 4.32 4.40 1gqaA1 THR 62 HG23 -0.00 0.03 -0.24 -0.04 1.22 0.96 1gqaA1 SER 63 H -0.44 -0.03 -0.13 -0.55 8.46 7.31 1gqaA1 SER 63 HA 0.20 0.27 0.47 -0.75 4.49 4.67 1gqaA1 SER 63 HB2 0.22 0.07 -0.12 -0.04 3.95 4.08 1gqaA1 SER 63 HB3 -0.61 -0.01 0.05 -0.04 3.93 3.32 1gqaA1 ALA 64 H 0.12 0.60 0.22 -0.55 8.40 8.80 1gqaA1 ALA 64 HA 0.04 0.24 0.44 -0.75 4.34 4.31 1gqaA1 ALA 64 HB3 0.05 -0.03 -0.07 -0.04 1.41 1.32 1gqaA1 ASP 65 H 0.01 -0.06 -0.24 -0.55 8.40 7.56 1gqaA1 ASP 65 HA -0.00 0.14 0.54 -0.75 4.63 4.56 1gqaA1 ASP 65 HB2 -0.04 -0.08 -0.00 -0.04 2.71 2.55 1gqaA1 ASP 65 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 1gqaA1 ASP 66 H -0.05 0.40 -0.50 -0.55 8.40 7.70 1gqaA1 ASP 66 HA -0.05 0.15 0.62 -0.75 4.63 4.60 1gqaA1 ASP 66 HB2 -0.11 0.08 -0.21 -0.04 2.71 2.43 1gqaA1 ASP 66 HB3 -0.10 0.10 -0.06 -0.04 2.70 2.61 1gqaA1 VAL 67 H -0.02 0.45 0.08 -0.55 8.24 8.19 1gqaA1 VAL 67 HA -0.01 0.14 0.83 -0.75 4.13 4.34 1gqaA1 VAL 67 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1gqaA1 VAL 67 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1gqaA1 VAL 67 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.71 1gqaA1 LYS 68 H 0.01 0.09 0.13 -0.55 8.42 8.09 1gqaA1 LYS 68 HA 0.01 0.23 0.84 -0.75 4.32 4.65 1gqaA1 LYS 68 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1gqaA1 LYS 68 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1gqaA1 LYS 68 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1gqaA1 LYS 68 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1gqaA1 LYS 68 HD2 0.00 0.09 -0.26 -0.04 1.69 1.49 1gqaA1 LYS 68 HD3 0.00 -0.00 -0.10 -0.04 1.68 1.54 1gqaA1 LYS 68 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1gqaA1 LYS 68 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1gqaA1 GLY 69 H 0.02 0.17 0.16 -0.55 8.43 8.22 1gqaA1 GLY 69 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 1gqaA1 GLY 69 HA3 0.02 0.11 0.51 -0.51 4.01 4.15 1gqaA1 THR 70 H 0.03 0.17 -0.30 -0.55 8.28 7.63 1gqaA1 THR 70 HA 0.05 0.23 0.92 -0.75 4.39 4.83 1gqaA1 THR 70 HB 0.06 0.08 -0.13 -0.04 4.32 4.30 1gqaA1 THR 70 HG23 0.06 0.09 -0.31 -0.04 1.22 1.02 1gqaA1 ALA 71 H 0.06 0.16 0.15 -0.55 8.40 8.22 1gqaA1 ALA 71 HA 0.03 0.20 0.82 -0.75 4.34 4.64 1gqaA1 ALA 71 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1gqaA1 ALA 72 H 0.12 0.06 0.04 -0.55 8.40 8.07 1gqaA1 ALA 72 HA 0.13 0.24 0.77 -0.75 4.34 4.72 1gqaA1 ALA 72 HB3 0.25 0.04 0.10 -0.04 1.41 1.76 1gqaA1 LYS 73 H 0.15 0.75 0.36 -0.55 8.42 9.13 1gqaA1 LYS 73 HA 0.14 -0.01 0.47 -0.75 4.32 4.17 1gqaA1 LYS 73 HB2 0.15 0.26 0.08 -0.04 1.87 2.32 1gqaA1 LYS 73 HB3 0.12 -0.21 0.02 -0.04 1.79 1.68 1gqaA1 LYS 73 HG2 0.06 -0.07 -0.06 -0.04 1.46 1.36 1gqaA1 LYS 73 HG3 0.06 0.06 -0.39 -0.04 1.46 1.15 1gqaA1 LYS 73 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1gqaA1 LYS 73 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.56 1gqaA1 LYS 73 HE2 0.01 -0.03 -0.34 -0.04 2.99 2.58 1gqaA1 LYS 73 HE3 -0.02 0.06 -0.49 -0.04 2.99 2.51 1gqaA1 ALA 74 H 0.14 0.19 0.20 -0.55 8.40 8.39 1gqaA1 ALA 74 HA 0.39 0.06 0.45 -0.75 4.34 4.48 1gqaA1 ALA 74 HB3 0.09 0.02 0.10 -0.04 1.41 1.57 1gqaA1 ALA 75 H 0.15 0.09 -0.25 -0.55 8.40 7.85 1gqaA1 ALA 75 HA 0.15 0.02 0.42 -0.75 4.34 4.18 1gqaA1 ALA 75 HB3 0.08 0.04 0.04 -0.04 1.41 1.54 1gqaA1 ILE 76 H 0.16 0.51 -0.37 -0.55 8.25 8.00 1gqaA1 ILE 76 HA -0.65 0.04 0.28 -0.75 4.18 3.09 1gqaA1 ILE 76 HB -0.91 0.05 0.08 -0.04 1.89 1.07 1gqaA1 ILE 76 HG12 -1.38 -0.02 0.04 -0.04 1.49 0.09 1gqaA1 ILE 76 HG13 -0.08 -0.04 0.12 -0.04 1.21 1.18 1gqaA1 ILE 76 HG23 -2.11 0.00 -0.15 -0.04 0.93 -1.36 1gqaA1 ILE 76 HD13 -0.24 0.01 0.03 -0.04 0.88 0.64 1gqaA1 TRP 77 H 0.44 0.29 -0.17 -0.55 7.97 7.98 1gqaA1 TRP 77 HA -0.10 0.14 0.54 -0.75 4.62 4.44 1gqaA1 TRP 77 HB2 -0.02 0.03 0.11 -0.04 3.23 3.30 1gqaA1 TRP 77 HB3 -0.03 -0.02 0.08 -0.04 3.23 3.23 1gqaA1 TRP 77 HD1 -0.02 -0.01 0.02 -0.04 7.22 7.17 1gqaA1 TRP 77 HE1 0.04 0.58 -0.28 -0.04 10.20 10.50 1gqaA1 TRP 77 HE3 -0.03 0.05 0.09 -0.04 7.59 7.67 1gqaA1 TRP 77 HZ2 0.10 0.12 -0.29 -0.04 7.44 7.33 1gqaA1 TRP 77 HZ3 0.01 0.02 -0.29 -0.04 7.13 6.82 1gqaA1 TRP 77 HH2 0.07 0.09 -0.26 -0.04 7.19 7.05 1gqaA1 GLN 78 H 0.20 0.30 -0.18 -0.55 8.47 8.24 1gqaA1 GLN 78 HA 0.11 0.10 0.61 -0.75 4.36 4.43 1gqaA1 GLN 78 HB2 0.12 -0.01 0.06 -0.04 2.15 2.28 1gqaA1 GLN 78 HB3 0.08 -0.01 -0.02 -0.04 2.02 2.03 1gqaA1 GLN 78 HG2 0.10 0.00 -0.05 -0.04 2.40 2.41 1gqaA1 GLN 78 HG3 0.07 0.00 -0.02 -0.04 2.39 2.39 1gqaA1 GLN 78 HE21 0.03 0.00 0.02 -0.04 6.97 6.99 1gqaA1 GLN 78 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.66 1gqaA1 ASP 79 H 0.10 0.52 -0.35 -0.55 8.40 8.11 1gqaA1 ASP 79 HA 0.08 0.10 0.76 -0.75 4.63 4.82 1gqaA1 ASP 79 HB2 0.14 0.05 -0.04 -0.04 2.71 2.82 1gqaA1 ASP 79 HB3 0.34 0.12 0.13 -0.04 2.70 3.25 1gqaA1 ALA 80 H 0.02 0.25 -0.12 -0.55 8.40 8.00 1gqaA1 ALA 80 HA -0.11 0.22 0.41 -0.75 4.34 4.11 1gqaA1 ALA 80 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1gqaA1 ASP 81 H 0.02 0.09 -0.19 -0.55 8.40 7.78 1gqaA1 ASP 81 HA -0.01 0.12 0.55 -0.75 4.63 4.54 1gqaA1 ASP 81 HB2 0.02 -0.00 0.07 -0.04 2.71 2.76 1gqaA1 ASP 81 HB3 0.01 0.04 -0.02 -0.04 2.70 2.69 1gqaA1 GLY 82 H 0.10 0.12 -0.17 -0.55 8.43 7.93 1gqaA1 GLY 82 HA2 0.09 0.06 0.49 -0.51 4.01 4.14 1gqaA1 GLY 82 HA3 0.22 0.07 0.30 -0.51 4.01 4.09 1gqaA1 PHE 83 H 0.03 0.53 -0.20 -0.55 8.34 8.15 1gqaA1 PHE 83 HA -0.62 0.03 0.42 -0.75 4.62 3.69 1gqaA1 PHE 83 HB2 -0.80 0.11 0.13 -0.04 3.15 2.55 1gqaA1 PHE 83 HB3 -0.47 0.08 0.13 -0.04 3.06 2.76 1gqaA1 PHE 83 HD2 -1.32 0.01 -0.05 -0.04 7.28 5.88 1gqaA1 PHE 83 HE2 -0.74 0.01 -0.05 -0.04 7.38 6.56 1gqaA1 PHE 83 HZ -0.21 0.01 -0.05 -0.04 7.32 7.03 1gqaA1 GLN 84 H -0.07 0.56 0.01 -0.55 8.47 8.42 1gqaA1 GLN 84 HA -0.23 0.03 0.51 -0.75 4.36 3.92 1gqaA1 GLN 84 HB2 -0.07 0.11 0.18 -0.04 2.15 2.32 1gqaA1 GLN 84 HB3 -0.08 -0.02 -0.03 -0.04 2.02 1.85 1gqaA1 GLN 84 HG2 -0.09 0.01 0.05 -0.04 2.40 2.32 1gqaA1 GLN 84 HG3 -0.07 -0.01 0.03 -0.04 2.39 2.30 1gqaA1 GLN 84 HE21 -0.13 0.02 0.01 -0.04 6.97 6.83 1gqaA1 GLN 84 HE22 -0.09 -0.00 -0.00 -0.04 7.69 7.56 1gqaA1 ALA 85 H -0.06 0.44 -0.29 -0.55 8.40 7.95 1gqaA1 ALA 85 HA -0.04 0.00 0.52 -0.75 4.34 4.07 1gqaA1 ALA 85 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1gqaA1 LYS 86 H -0.11 0.53 -0.08 -0.55 8.42 8.20 1gqaA1 LYS 86 HA -0.02 0.02 0.51 -0.75 4.32 4.07 1gqaA1 LYS 86 HB2 -0.20 0.06 0.12 -0.04 1.87 1.81 1gqaA1 LYS 86 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 1gqaA1 LYS 86 HG2 0.10 0.08 0.07 -0.04 1.46 1.67 1gqaA1 LYS 86 HG3 0.33 -0.01 -0.01 -0.04 1.46 1.74 1gqaA1 LYS 86 HD2 0.05 -0.02 -0.27 -0.04 1.69 1.41 1gqaA1 LYS 86 HD3 0.04 -0.04 -0.07 -0.04 1.68 1.57 1gqaA1 LYS 86 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.94 1gqaA1 LYS 86 HE3 0.16 -0.01 -0.03 -0.04 2.99 3.07 1gqaA1 GLY 87 H -0.35 0.55 -0.10 -0.55 8.43 7.98 1gqaA1 GLY 87 HA2 -0.07 0.01 0.45 -0.51 4.01 3.89 1gqaA1 GLY 87 HA3 -0.21 0.07 0.33 -0.51 4.01 3.69 1gqaA1 MET 88 H -0.07 0.65 -0.09 -0.55 8.47 8.41 1gqaA1 MET 88 HA 0.01 0.02 0.41 -0.75 4.52 4.20 1gqaA1 MET 88 HB2 -0.07 0.04 0.13 -0.04 2.15 2.21 1gqaA1 MET 88 HB3 -0.02 0.07 0.16 -0.04 2.03 2.21 1gqaA1 MET 88 HG2 0.03 -0.02 -0.15 -0.04 2.63 2.46 1gqaA1 MET 88 HG3 -0.01 -0.04 0.05 -0.04 2.56 2.53 1gqaA1 MET 88 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1gqaA1 ALA 89 H 0.03 0.59 -0.13 -0.55 8.40 8.34 1gqaA1 ALA 89 HA 0.06 -0.02 0.40 -0.75 4.34 4.02 1gqaA1 ALA 89 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 1gqaA1 PHE 90 H 0.20 0.44 -0.33 -0.55 8.34 8.09 1gqaA1 PHE 90 HA -0.01 -0.02 0.36 -0.75 4.62 4.19 1gqaA1 PHE 90 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 1gqaA1 PHE 90 HB3 0.01 0.22 0.24 -0.04 3.06 3.49 1gqaA1 PHE 90 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 1gqaA1 PHE 90 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 1gqaA1 PHE 90 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 1gqaA1 PHE 91 H 0.23 0.63 0.03 -0.55 8.34 8.68 1gqaA1 PHE 91 HA -0.35 -0.02 0.38 -0.75 4.62 3.88 1gqaA1 PHE 91 HB2 -0.05 0.00 0.15 -0.04 3.15 3.21 1gqaA1 PHE 91 HB3 -0.04 0.00 0.23 -0.04 3.06 3.21 1gqaA1 PHE 91 HD2 -0.04 0.07 -0.06 -0.04 7.28 7.21 1gqaA1 PHE 91 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 1gqaA1 PHE 91 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.19 1gqaA1 GLU 92 H 0.15 0.63 -0.16 -0.55 8.60 8.67 1gqaA1 GLU 92 HA -0.15 -0.01 0.51 -0.75 4.29 3.88 1gqaA1 GLU 92 HB2 0.05 0.11 0.12 -0.04 2.09 2.33 1gqaA1 GLU 92 HB3 0.01 -0.08 0.03 -0.04 1.99 1.92 1gqaA1 GLU 92 HG2 0.16 -0.06 0.01 -0.04 2.34 2.42 1gqaA1 GLU 92 HG3 0.26 0.18 0.07 -0.04 2.34 2.82 1gqaA1 ALA 93 H -0.04 0.62 -0.09 -0.55 8.40 8.35 1gqaA1 ALA 93 HA -0.03 -0.01 0.47 -0.75 4.34 4.03 1gqaA1 ALA 93 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1gqaA1 VAL 94 H -0.25 0.58 -0.13 -0.55 8.24 7.88 1gqaA1 VAL 94 HA -0.11 -0.01 0.43 -0.75 4.13 3.69 1gqaA1 VAL 94 HB -0.46 0.17 0.14 -0.04 2.12 1.92 1gqaA1 VAL 94 HG13 -0.20 0.00 -0.22 -0.04 0.97 0.52 1gqaA1 VAL 94 HG23 -0.57 0.02 -0.01 -0.04 0.95 0.35 1gqaA1 ALA 95 H -0.33 0.55 -0.06 -0.55 8.40 8.02 1gqaA1 ALA 95 HA -0.21 -0.01 0.43 -0.75 4.34 3.79 1gqaA1 ALA 95 HB3 -0.28 0.04 0.11 -0.04 1.41 1.24 1gqaA1 ALA 96 H -0.10 0.47 -0.29 -0.55 8.40 7.93 1gqaA1 ALA 96 HA -0.04 0.01 0.50 -0.75 4.34 4.05 1gqaA1 ALA 96 HB3 -0.03 0.03 0.11 -0.04 1.41 1.49 1gqaA1 LEU 97 H -0.05 0.38 -0.45 -0.55 8.37 7.70 1gqaA1 LEU 97 HA 0.01 -0.07 0.30 -0.75 4.35 3.84 1gqaA1 LEU 97 HB2 0.00 0.09 0.17 -0.04 1.64 1.86 1gqaA1 LEU 97 HB3 -0.02 0.27 0.19 -0.04 1.64 2.04 1gqaA1 LEU 97 HG 0.04 -0.06 -0.07 -0.04 1.64 1.50 1gqaA1 LEU 97 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.86 1gqaA1 LEU 97 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.94 1gqaA1 GLU 98 H -0.04 0.37 -0.31 -0.55 8.60 8.08 1gqaA1 GLU 98 HA -0.01 -0.02 0.31 -0.75 4.29 3.82 1gqaA1 GLU 98 HB2 -0.05 0.22 0.15 -0.04 2.09 2.37 1gqaA1 GLU 98 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.86 1gqaA1 GLU 98 HG2 -0.02 -0.07 -0.06 -0.04 2.34 2.15 1gqaA1 GLU 98 HG3 -0.04 0.07 -0.09 -0.04 2.34 2.24 1gqaA1 PRO 99 HA -0.00 0.02 0.40 -0.51 4.44 4.35 1gqaA1 PRO 99 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 1gqaA1 PRO 99 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1gqaA1 PRO 99 HG2 -0.01 0.17 0.09 -0.04 2.03 2.24 1gqaA1 PRO 99 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1gqaA1 PRO 99 HD2 -0.03 0.19 -0.09 -0.04 3.68 3.71 1gqaA1 PRO 99 HD3 -0.03 0.09 0.13 -0.04 3.65 3.80 1gqaA1 ALA 100 H 0.00 0.41 -0.38 -0.55 8.40 7.89 1gqaA1 ALA 100 HA 0.01 -0.02 0.29 -0.75 4.34 3.87 1gqaA1 ALA 100 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1gqaA1 ALA 101 H 0.03 0.59 -0.18 -0.55 8.40 8.29 1gqaA1 ALA 101 HA 0.09 -0.06 0.28 -0.75 4.34 3.90 1gqaA1 ALA 101 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 1gqaA1 GLY 102 H 0.05 0.33 -0.29 -0.55 8.43 7.98 1gqaA1 GLY 102 HA2 0.11 -0.00 0.73 -0.51 4.01 4.33 1gqaA1 GLY 102 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1gqaA1 ALA 103 H 0.08 0.73 -0.17 -0.55 8.40 8.50 1gqaA1 ALA 103 HA 0.04 0.19 0.90 -0.75 4.34 4.71 1gqaA1 ALA 103 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1gqaA1 GLY 104 H 0.13 0.19 -0.24 -0.55 8.43 7.97 1gqaA1 GLY 104 HA2 -0.33 0.01 0.28 -0.51 4.01 3.46 1gqaA1 GLY 104 HA3 -0.16 0.22 1.01 -0.51 4.01 4.57 1gqaA1 GLN 105 H -0.65 0.18 0.16 -0.55 8.47 7.62 1gqaA1 GLN 105 HA -0.54 0.11 0.51 -0.75 4.36 3.69 1gqaA1 GLN 105 HB2 -0.44 -0.03 0.19 -0.04 2.15 1.83 1gqaA1 GLN 105 HB3 -0.21 -0.00 0.11 -0.04 2.02 1.87 1gqaA1 GLN 105 HG2 -0.07 0.02 0.05 -0.04 2.40 2.37 1gqaA1 GLN 105 HG3 -0.05 0.01 0.06 -0.04 2.39 2.36 1gqaA1 GLN 105 HE21 -0.03 0.17 0.04 -0.04 6.97 7.11 1gqaA1 GLN 105 HE22 -0.01 0.36 0.10 -0.04 7.69 8.10 1gqaA1 LYS 106 H -0.17 0.08 -0.05 -0.55 8.42 7.74 1gqaA1 LYS 106 HA -0.07 0.16 0.43 -0.75 4.32 4.09 1gqaA1 LYS 106 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 1gqaA1 LYS 106 HB3 -0.05 0.05 0.03 -0.04 1.79 1.79 1gqaA1 LYS 106 HG2 -0.08 -0.08 0.07 -0.04 1.46 1.34 1gqaA1 LYS 106 HG3 -0.05 0.04 0.04 -0.04 1.46 1.45 1gqaA1 LYS 106 HD2 -0.03 0.03 0.02 -0.04 1.69 1.66 1gqaA1 LYS 106 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1gqaA1 LYS 106 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1gqaA1 LYS 106 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1gqaA1 GLU 107 H -0.09 0.09 -0.31 -0.55 8.60 7.74 1gqaA1 GLU 107 HA -0.03 0.08 0.51 -0.75 4.29 4.09 1gqaA1 GLU 107 HB2 -0.03 0.11 -0.09 -0.04 2.09 2.04 1gqaA1 GLU 107 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.94 1gqaA1 GLU 107 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 1gqaA1 GLU 107 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.23 1gqaA1 LEU 108 H -0.06 0.51 -0.18 -0.55 8.37 8.09 1gqaA1 LEU 108 HA 0.03 0.01 0.31 -0.75 4.35 3.95 1gqaA1 LEU 108 HB2 0.12 0.13 0.06 -0.04 1.64 1.91 1gqaA1 LEU 108 HB3 0.02 0.04 0.15 -0.04 1.64 1.80 1gqaA1 LEU 108 HG 0.20 0.00 0.02 -0.04 1.64 1.83 1gqaA1 LEU 108 HD13 0.08 -0.00 -0.13 -0.04 0.93 0.84 1gqaA1 LEU 108 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 1gqaA1 ALA 109 H -0.04 0.62 -0.22 -0.55 8.40 8.22 1gqaA1 ALA 109 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1gqaA1 ALA 109 HB3 -0.02 0.03 0.17 -0.04 1.41 1.55 1gqaA1 ALA 110 H -0.01 0.40 -0.30 -0.55 8.40 7.95 1gqaA1 ALA 110 HA 0.01 0.01 0.34 -0.75 4.34 3.94 1gqaA1 ALA 110 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1gqaA1 ALA 111 H 0.01 0.62 -0.00 -0.55 8.40 8.48 1gqaA1 ALA 111 HA 0.02 -0.01 0.47 -0.75 4.34 4.07 1gqaA1 ALA 111 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 1gqaA1 VAL 112 H 0.04 0.72 -0.12 -0.55 8.24 8.33 1gqaA1 VAL 112 HA 0.16 -0.00 0.48 -0.75 4.13 4.01 1gqaA1 VAL 112 HB 0.01 0.13 0.08 -0.04 2.12 2.30 1gqaA1 VAL 112 HG13 -0.05 -0.02 -0.23 -0.04 0.97 0.63 1gqaA1 VAL 112 HG23 -0.02 0.04 -0.06 -0.04 0.95 0.86 1gqaA1 GLY 113 H 0.05 0.65 -0.14 -0.55 8.43 8.45 1gqaA1 GLY 113 HA2 0.08 -0.03 0.44 -0.51 4.01 3.99 1gqaA1 GLY 113 HA3 0.05 0.11 0.32 -0.51 4.01 3.97 1gqaA1 LYS 114 H 0.06 0.39 -0.26 -0.55 8.42 8.06 1gqaA1 LYS 114 HA 0.04 0.02 0.48 -0.75 4.32 4.11 1gqaA1 LYS 114 HB2 0.04 0.18 0.19 -0.04 1.87 2.24 1gqaA1 LYS 114 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 1gqaA1 LYS 114 HG2 0.03 0.19 0.08 -0.04 1.46 1.71 1gqaA1 LYS 114 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 1gqaA1 LYS 114 HD2 0.02 -0.03 0.02 -0.04 1.69 1.67 1gqaA1 LYS 114 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1gqaA1 LYS 114 HE2 0.02 0.05 -0.03 -0.04 2.99 2.98 1gqaA1 LYS 114 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1gqaA1 VAL 115 H 0.11 0.53 -0.06 -0.55 8.24 8.27 1gqaA1 VAL 115 HA 0.09 -0.00 0.38 -0.75 4.13 3.85 1gqaA1 VAL 115 HB 0.33 0.10 0.17 -0.04 2.12 2.68 1gqaA1 VAL 115 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 1gqaA1 VAL 115 HG23 0.09 0.05 -0.09 -0.04 0.95 0.96 1gqaA1 GLY 116 H 0.21 0.78 -0.10 -0.55 8.43 8.77 1gqaA1 GLY 116 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.78 1gqaA1 GLY 116 HA3 0.17 0.08 0.27 -0.51 4.01 4.03 1gqaA1 GLY 117 H 0.05 0.57 -0.21 -0.55 8.43 8.30 1gqaA1 GLY 117 HA2 0.01 -0.04 0.49 -0.51 4.01 3.95 1gqaA1 GLY 117 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 1gqaA1 THR 118 H 0.02 0.55 -0.16 -0.55 8.28 8.14 1gqaA1 THR 118 HA -0.01 -0.03 0.49 -0.75 4.39 4.09 1gqaA1 THR 118 HB 0.08 -0.06 0.01 -0.04 4.32 4.31 1gqaA1 THR 118 HG23 0.06 0.10 -0.07 -0.04 1.22 1.27 1gqaA1 CYS 119 H -0.13 0.49 -0.07 -0.55 8.50 8.24 1gqaA1 CYS 119 HA -0.47 -0.00 0.42 -0.75 4.58 3.78 1gqaA1 CYS 119 HB2 -0.18 0.16 0.18 -0.04 2.97 3.08 1gqaA1 CYS 119 HB3 -0.29 -0.07 0.01 -0.04 2.97 2.58 1gqaA1 LYS 120 H -0.12 0.55 -0.13 -0.55 8.42 8.17 1gqaA1 LYS 120 HA -0.05 -0.01 0.27 -0.75 4.32 3.78 1gqaA1 LYS 120 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1gqaA1 LYS 120 HB3 -0.02 0.14 0.16 -0.04 1.79 2.03 1gqaA1 LYS 120 HG2 0.00 0.00 -0.12 -0.04 1.46 1.31 1gqaA1 LYS 120 HG3 0.01 -0.07 -0.21 -0.04 1.46 1.14 1gqaA1 LYS 120 HD2 0.04 -0.02 0.00 -0.04 1.69 1.68 1gqaA1 LYS 120 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1gqaA1 LYS 120 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1gqaA1 LYS 120 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1gqaA1 SER 121 H -0.07 0.63 -0.09 -0.55 8.46 8.39 1gqaA1 SER 121 HA -0.01 -0.01 0.36 -0.75 4.49 4.08 1gqaA1 SER 121 HB2 -0.01 0.04 0.11 -0.04 3.95 4.04 1gqaA1 SER 121 HB3 -0.03 0.07 0.14 -0.04 3.93 4.07 1gqaA1 CYS 122 H -0.13 0.55 -0.21 -0.55 8.50 8.15 1gqaA1 CYS 122 HA 0.12 0.01 0.54 -0.75 4.58 4.49 1gqaA1 CYS 122 HB2 -0.14 0.07 0.10 -0.04 2.97 2.95 1gqaA1 CYS 122 HB3 -0.25 0.12 0.12 -0.04 2.97 2.92 1gqaA1 HIS 123 H -0.24 0.59 -0.01 -0.55 8.41 8.20 1gqaA1 HIS 123 HA 0.00 -0.08 0.41 -0.75 4.63 4.20 1gqaA1 HIS 123 HB2 -0.03 0.10 0.16 -0.04 3.26 3.45 1gqaA1 HIS 123 HB3 -0.03 -0.04 0.05 -0.04 3.20 3.14 1gqaA1 HIS 123 HD2 -0.14 -0.08 -0.07 -0.04 6.97 6.63 1gqaA1 HIS 123 HE1 -0.12 -0.04 -0.05 -0.04 7.75 7.50 1gqaA1 ASP 124 H 0.04 0.51 -0.39 -0.55 8.40 8.02 1gqaA1 ASP 124 HA 0.02 -0.00 0.14 -0.75 4.63 4.03 1gqaA1 ASP 124 HB2 -0.01 0.15 0.14 -0.04 2.71 2.95 1gqaA1 ASP 124 HB3 -0.02 -0.07 -0.07 -0.04 2.70 2.49 1gqaA1 ASP 125 H -0.04 0.35 -0.15 -0.55 8.40 8.02 1gqaA1 ASP 125 HA -0.23 0.14 0.90 -0.75 4.63 4.68 1gqaA1 ASP 125 HB2 -0.55 0.08 0.04 -0.04 2.71 2.24 1gqaA1 ASP 125 HB3 -0.98 -0.10 0.03 -0.04 2.70 1.61 1gqaA1 PHE 126 H 0.12 0.47 0.00 -0.55 8.34 8.37 1gqaA1 PHE 126 HA 0.03 0.14 1.16 -0.75 4.62 5.20 1gqaA1 PHE 126 HB2 0.17 0.13 -0.01 -0.04 3.15 3.40 1gqaA1 PHE 126 HB3 0.02 -0.12 0.13 -0.04 3.06 3.05 1gqaA1 PHE 126 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 1gqaA1 PHE 126 HE2 0.03 0.06 -0.27 -0.04 7.38 7.17 1gqaA1 PHE 126 HZ 0.06 -0.11 -0.16 -0.04 7.32 7.08 1gqaA1 ARG 127 H 0.10 0.59 0.14 -0.55 8.46 8.74 1gqaA1 ARG 127 HA 0.07 0.21 1.18 -0.75 4.34 5.04 1gqaA1 ARG 127 HB2 0.03 -0.08 -0.00 -0.04 1.90 1.81 1gqaA1 ARG 127 HB3 -0.01 0.05 0.17 -0.04 1.80 1.98 1gqaA1 ARG 127 HG2 -0.08 0.27 -0.12 -0.04 1.67 1.70 1gqaA1 ARG 127 HG3 -0.06 -0.04 0.06 -0.04 1.67 1.59 1gqaA1 ARG 127 HD2 -0.23 -0.05 -0.02 -0.04 3.22 2.87 1gqaA1 ARG 127 HD3 -0.45 -0.03 -0.02 -0.04 3.22 2.68 1gqaA1 VAL 128 H 0.03 0.54 0.25 -0.55 8.24 8.51 1gqaA1 VAL 128 HA 0.01 0.01 0.42 -0.75 4.13 3.82 1gqaA1 VAL 128 HB 0.01 0.03 0.01 -0.04 2.12 2.13 1gqaA1 VAL 128 HG13 0.04 0.02 -0.08 -0.04 0.97 0.92 1gqaA1 VAL 128 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.89 1gqaA1 LYS 129 H -0.00 0.10 0.16 -0.55 8.42 8.13 1gqaA1 LYS 129 HA -0.02 0.19 1.02 -0.75 4.32 4.76 1gqaA1 LYS 129 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.81 1gqaA1 LYS 129 HB3 -0.01 0.08 0.04 -0.04 1.79 1.86 1gqaA1 LYS 129 HG2 -0.00 -0.08 0.19 -0.04 1.46 1.52 1gqaA1 LYS 129 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1gqaA1 LYS 129 HD2 -0.00 0.08 0.01 -0.04 1.69 1.74 1gqaA1 LYS 129 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 1gqaA1 LYS 129 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1gqaA1 LYS 129 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.93 1gqaA1 ARG 130 H -0.02 0.14 0.04 -0.55 8.46 8.07 1gqaA1 ARG 130 HA -0.01 0.09 0.02 -0.75 4.34 3.69 1gqaA1 ARG 130 HB2 -0.00 0.18 0.06 -0.04 1.90 2.10 1gqaA1 ARG 130 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 1gqaA1 ARG 130 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1gqaA1 ARG 130 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 1gqaA1 ARG 130 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1gqaA1 ARG 130 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16