============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 20.986 10.688 -17.769 -99.200 -91.000 HIS 3 0.900 19.309 3.023 -21.568 -99.200 -91.000 HIS 4 0.900 14.409 6.697 -17.655 -99.200 -91.000 HIS 5 0.900 17.649 -0.588 -15.919 -99.200 -91.000 HIS 6 0.900 11.574 4.845 -11.779 -99.200 -91.000 HIS 7 0.900 11.001 -3.803 -11.749 -99.200 -91.000 TYR 25 0.840 -3.736 6.496 -30.436 -99.200 -91.000 PHE 75 1.000 -16.323 -15.301 -46.367 -99.200 -91.000 PHE 77 1.000 -12.389 -14.998 -41.475 -99.200 -91.000 TRP 94 1.040 -1.876 -7.706 -48.014 -99.200 -91.000 TRP6 94 1.020 -1.179 -5.646 -47.084 -99.200 -91.000 PHE 100 1.000 -9.194 -4.912 -28.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmgA4 ALA 1 HA 0.01 -0.03 0.19 -0.75 4.34 3.76 2gmgA4 ALA 1 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 2gmgA4 HIS 2 H 0.10 0.25 0.10 -0.55 8.41 8.31 2gmgA4 HIS 2 HA 0.07 0.14 0.93 -0.75 4.63 5.02 2gmgA4 HIS 2 HB2 0.03 -0.02 0.05 -0.04 3.26 3.29 2gmgA4 HIS 2 HB3 0.10 -0.01 -0.10 -0.04 3.20 3.14 2gmgA4 HIS 2 HD2 0.03 -0.01 -0.09 -0.04 6.97 6.85 2gmgA4 HIS 2 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 2gmgA4 HIS 3 H 0.16 0.18 0.13 -0.55 8.41 8.34 2gmgA4 HIS 3 HA -0.04 0.18 0.93 -0.75 4.63 4.95 2gmgA4 HIS 3 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 2gmgA4 HIS 3 HB3 0.04 -0.01 -0.05 -0.04 3.20 3.14 2gmgA4 HIS 3 HD2 -0.02 0.02 -0.16 -0.04 6.97 6.78 2gmgA4 HIS 3 HE1 -0.07 0.00 -0.00 -0.04 7.75 7.64 2gmgA4 HIS 4 H -0.41 0.27 0.15 -0.55 8.41 7.87 2gmgA4 HIS 4 HA 0.19 0.15 0.82 -0.75 4.63 5.03 2gmgA4 HIS 4 HB2 0.15 0.01 -0.12 -0.04 3.26 3.27 2gmgA4 HIS 4 HB3 0.10 0.05 -0.11 -0.04 3.20 3.20 2gmgA4 HIS 4 HD2 -0.01 -0.04 -0.16 -0.04 6.97 6.71 2gmgA4 HIS 4 HE1 -0.06 0.06 -0.00 -0.04 7.75 7.71 2gmgA4 HIS 5 H 0.31 0.20 0.09 -0.55 8.41 8.46 2gmgA4 HIS 5 HA 0.08 0.17 0.88 -0.75 4.63 5.01 2gmgA4 HIS 5 HB2 0.07 -0.00 0.13 -0.04 3.26 3.42 2gmgA4 HIS 5 HB3 0.08 0.00 -0.00 -0.04 3.20 3.24 2gmgA4 HIS 5 HD2 0.04 -0.01 -0.02 -0.04 6.97 6.93 2gmgA4 HIS 5 HE1 -0.02 0.02 -0.08 -0.04 7.75 7.62 2gmgA4 HIS 6 H 0.13 0.27 0.15 -0.55 8.41 8.42 2gmgA4 HIS 6 HA 0.13 0.16 0.81 -0.75 4.63 4.98 2gmgA4 HIS 6 HB2 0.12 0.01 -0.09 -0.04 3.26 3.25 2gmgA4 HIS 6 HB3 0.06 0.01 -0.14 -0.04 3.20 3.08 2gmgA4 HIS 6 HD2 0.05 0.02 -0.00 -0.04 6.97 6.99 2gmgA4 HIS 6 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72 2gmgA4 HIS 7 H 0.10 0.21 0.13 -0.55 8.41 8.31 2gmgA4 HIS 7 HA 0.05 0.18 0.94 -0.75 4.63 5.04 2gmgA4 HIS 7 HB2 -0.01 0.03 0.10 -0.04 3.26 3.35 2gmgA4 HIS 7 HB3 0.01 -0.02 -0.00 -0.04 3.20 3.15 2gmgA4 HIS 7 HD2 0.02 -0.06 0.01 -0.04 6.97 6.89 2gmgA4 HIS 7 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 2gmgA4 GLY 8 H 0.01 0.20 0.01 -0.55 8.43 8.10 2gmgA4 GLY 8 HA2 0.07 0.02 0.42 -0.51 4.01 4.02 2gmgA4 GLY 8 HA3 0.06 0.15 0.48 -0.51 4.01 4.19 2gmgA4 SER 9 H 0.05 0.20 0.16 -0.55 8.46 8.33 2gmgA4 SER 9 HA 0.00 0.20 0.75 -0.75 4.49 4.69 2gmgA4 SER 9 HB2 0.03 0.01 0.15 -0.04 3.95 4.11 2gmgA4 SER 9 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 2gmgA4 ALA 10 H 0.02 0.05 0.03 -0.55 8.40 7.95 2gmgA4 ALA 10 HA 0.01 0.17 0.48 -0.75 4.34 4.24 2gmgA4 ALA 10 HB3 0.01 0.04 0.08 -0.04 1.41 1.51 2gmgA4 THR 11 H 0.02 -0.00 -0.31 -0.55 8.28 7.43 2gmgA4 THR 11 HA 0.00 0.15 0.45 -0.75 4.39 4.24 2gmgA4 THR 11 HB 0.00 0.08 -0.05 -0.04 4.32 4.32 2gmgA4 THR 11 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 2gmgA4 ARG 12 H 0.00 0.15 -0.23 -0.55 8.46 7.83 2gmgA4 ARG 12 HA -0.01 0.11 0.38 -0.75 4.34 4.06 2gmgA4 ARG 12 HB2 -0.01 0.03 0.19 -0.04 1.90 2.07 2gmgA4 ARG 12 HB3 -0.02 0.03 0.07 -0.04 1.80 1.84 2gmgA4 ARG 12 HG2 -0.02 0.04 0.09 -0.04 1.67 1.73 2gmgA4 ARG 12 HG3 -0.01 0.07 0.12 -0.04 1.67 1.81 2gmgA4 ARG 12 HD2 -0.02 -0.05 0.09 -0.04 3.22 3.20 2gmgA4 ARG 12 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 2gmgA4 ARG 13 H -0.01 0.23 -0.30 -0.55 8.46 7.83 2gmgA4 ARG 13 HA -0.02 0.07 0.33 -0.75 4.34 3.97 2gmgA4 ARG 13 HB2 -0.01 0.07 0.13 -0.04 1.90 2.06 2gmgA4 ARG 13 HB3 -0.01 0.04 -0.00 -0.04 1.80 1.79 2gmgA4 ARG 13 HG2 -0.02 0.01 0.06 -0.04 1.67 1.67 2gmgA4 ARG 13 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 2gmgA4 ARG 13 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2gmgA4 ARG 13 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 2gmgA4 GLU 14 H -0.01 0.18 -0.34 -0.55 8.60 7.89 2gmgA4 GLU 14 HA -0.00 0.05 0.32 -0.75 4.29 3.90 2gmgA4 GLU 14 HB2 -0.00 0.01 0.23 -0.04 2.09 2.29 2gmgA4 GLU 14 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.95 2gmgA4 GLU 14 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.32 2gmgA4 GLU 14 HG3 0.00 0.07 0.06 -0.04 2.34 2.43 2gmgA4 LYS 15 H -0.01 0.42 -0.26 -0.55 8.42 8.01 2gmgA4 LYS 15 HA -0.02 0.03 0.35 -0.75 4.32 3.93 2gmgA4 LYS 15 HB2 -0.02 0.14 0.19 -0.04 1.87 2.13 2gmgA4 LYS 15 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 2gmgA4 LYS 15 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2gmgA4 LYS 15 HG3 -0.02 0.00 -0.00 -0.04 1.46 1.40 2gmgA4 LYS 15 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.53 2gmgA4 LYS 15 HD3 -0.03 0.07 0.01 -0.04 1.68 1.69 2gmgA4 LYS 15 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 2gmgA4 LYS 15 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 2gmgA4 ILE 16 H -0.02 0.30 -0.27 -0.55 8.25 7.71 2gmgA4 ILE 16 HA -0.01 0.06 0.49 -0.75 4.18 3.96 2gmgA4 ILE 16 HB -0.02 0.19 0.17 -0.04 1.89 2.19 2gmgA4 ILE 16 HG12 -0.03 -0.03 0.04 -0.04 1.49 1.43 2gmgA4 ILE 16 HG13 -0.03 0.02 0.05 -0.04 1.21 1.22 2gmgA4 ILE 16 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.79 2gmgA4 ILE 16 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.79 2gmgA4 ILE 17 H -0.01 0.39 -0.13 -0.55 8.25 7.95 2gmgA4 ILE 17 HA 0.01 0.05 0.48 -0.75 4.18 3.96 2gmgA4 ILE 17 HB -0.00 0.01 0.06 -0.04 1.89 1.91 2gmgA4 ILE 17 HG12 0.01 0.01 0.01 -0.04 1.49 1.47 2gmgA4 ILE 17 HG13 0.01 -0.01 0.10 -0.04 1.21 1.27 2gmgA4 ILE 17 HG23 0.00 0.10 -0.10 -0.04 0.93 0.89 2gmgA4 ILE 17 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 2gmgA4 GLU 18 H -0.00 0.07 -0.89 -0.55 8.60 7.24 2gmgA4 GLU 18 HA 0.00 0.19 0.93 -0.75 4.29 4.65 2gmgA4 GLU 18 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 2gmgA4 GLU 18 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 2gmgA4 GLU 18 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2gmgA4 GLU 18 HG3 -0.00 0.10 -0.07 -0.04 2.34 2.33 2gmgA4 LEU 19 H -0.00 0.35 0.12 -0.55 8.37 8.29 2gmgA4 LEU 19 HA 0.01 0.15 0.73 -0.75 4.35 4.48 2gmgA4 LEU 19 HB2 -0.04 0.18 0.19 -0.04 1.64 1.93 2gmgA4 LEU 19 HB3 -0.04 0.01 0.01 -0.04 1.64 1.58 2gmgA4 LEU 19 HG -0.03 -0.01 0.08 -0.04 1.64 1.64 2gmgA4 LEU 19 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 2gmgA4 LEU 19 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.61 2gmgA4 LEU 20 H 0.03 0.20 -0.04 -0.55 8.37 8.02 2gmgA4 LEU 20 HA 0.11 0.15 0.38 -0.75 4.35 4.24 2gmgA4 LEU 20 HB2 0.04 0.43 0.29 -0.04 1.64 2.36 2gmgA4 LEU 20 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 2gmgA4 LEU 20 HG 0.12 0.01 0.17 -0.04 1.64 1.90 2gmgA4 LEU 20 HD13 0.06 -0.01 0.05 -0.04 0.93 0.99 2gmgA4 LEU 20 HD23 0.10 0.04 -0.10 -0.04 0.89 0.90 2gmgA4 LEU 21 H 0.04 0.08 -0.57 -0.55 8.37 7.37 2gmgA4 LEU 21 HA 0.03 0.15 0.46 -0.75 4.35 4.25 2gmgA4 LEU 21 HB2 0.02 0.05 -0.08 -0.04 1.64 1.60 2gmgA4 LEU 21 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 2gmgA4 LEU 21 HG 0.02 0.01 -0.02 -0.04 1.64 1.62 2gmgA4 LEU 21 HD13 0.02 0.05 -0.01 -0.04 0.93 0.95 2gmgA4 LEU 21 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 2gmgA4 GLU 22 H 0.05 0.14 -0.33 -0.55 8.60 7.92 2gmgA4 GLU 22 HA 0.03 0.16 0.84 -0.75 4.29 4.57 2gmgA4 GLU 22 HB2 0.05 0.09 0.09 -0.04 2.09 2.28 2gmgA4 GLU 22 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 2gmgA4 GLU 22 HG2 0.02 -0.02 0.05 -0.04 2.34 2.36 2gmgA4 GLU 22 HG3 0.02 0.01 -0.12 -0.04 2.34 2.21 2gmgA4 GLY 23 H 0.09 0.21 -0.02 -0.55 8.43 8.16 2gmgA4 GLY 23 HA2 0.02 0.10 0.48 -0.51 4.01 4.10 2gmgA4 GLY 23 HA3 0.06 0.00 0.30 -0.51 4.01 3.87 2gmgA4 ASP 24 H -0.09 0.16 0.16 -0.55 8.40 8.09 2gmgA4 ASP 24 HA 0.07 0.30 1.07 -0.75 4.63 5.31 2gmgA4 ASP 24 HB2 -0.02 -0.04 -0.04 -0.04 2.71 2.57 2gmgA4 ASP 24 HB3 0.00 0.08 -0.03 -0.04 2.70 2.71 2gmgA4 TYR 25 H 0.16 0.37 0.23 -0.55 8.29 8.50 2gmgA4 TYR 25 HA 0.03 0.13 0.88 -0.75 4.56 4.84 2gmgA4 TYR 25 HB2 0.03 0.04 -0.08 -0.04 3.06 3.01 2gmgA4 TYR 25 HB3 0.03 -0.05 -0.09 -0.04 2.98 2.83 2gmgA4 TYR 25 HD2 0.02 -0.07 -0.20 -0.04 7.15 6.86 2gmgA4 TYR 25 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 2gmgA4 SER 26 H 0.15 0.09 0.17 -0.55 8.46 8.33 2gmgA4 SER 26 HA 0.13 0.29 0.64 -0.75 4.49 4.80 2gmgA4 SER 26 HB2 0.07 0.04 0.16 -0.04 3.95 4.18 2gmgA4 SER 26 HB3 0.08 -0.20 0.10 -0.04 3.93 3.86 2gmgA4 PRO 27 HA 0.05 0.16 0.43 -0.51 4.44 4.56 2gmgA4 PRO 27 HB2 0.03 -0.04 -0.07 -0.04 2.28 2.15 2gmgA4 PRO 27 HB3 0.04 0.13 0.09 -0.04 2.02 2.24 2gmgA4 PRO 27 HG2 0.06 -0.11 0.15 -0.04 2.03 2.09 2gmgA4 PRO 27 HG3 0.09 0.13 0.11 -0.04 2.03 2.33 2gmgA4 PRO 27 HD2 0.12 0.12 0.28 -0.04 3.68 4.15 2gmgA4 PRO 27 HD3 0.19 0.24 0.18 -0.04 3.65 4.22 2gmgA4 SER 28 H 0.05 0.17 -0.10 -0.55 8.46 8.03 2gmgA4 SER 28 HA 0.02 0.10 0.37 -0.75 4.49 4.22 2gmgA4 SER 28 HB2 0.04 -0.01 0.05 -0.04 3.95 3.99 2gmgA4 SER 28 HB3 0.02 0.08 0.00 -0.04 3.93 4.00 2gmgA4 GLU 29 H 0.08 0.04 -0.48 -0.55 8.60 7.69 2gmgA4 GLU 29 HA 0.07 0.10 0.52 -0.75 4.29 4.23 2gmgA4 GLU 29 HB2 0.18 -0.09 0.21 -0.04 2.09 2.35 2gmgA4 GLU 29 HB3 0.39 0.09 0.06 -0.04 1.99 2.49 2gmgA4 GLU 29 HG2 0.28 0.07 0.08 -0.04 2.34 2.74 2gmgA4 GLU 29 HG3 0.12 -0.01 0.02 -0.04 2.34 2.43 2gmgA4 LEU 30 H 0.07 0.68 -0.04 -0.55 8.37 8.54 2gmgA4 LEU 30 HA -0.06 0.07 0.27 -0.75 4.35 3.87 2gmgA4 LEU 30 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 2gmgA4 LEU 30 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 2gmgA4 LEU 30 HG 0.01 -0.04 -0.08 -0.04 1.64 1.50 2gmgA4 LEU 30 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.76 2gmgA4 LEU 30 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 2gmgA4 ALA 31 H 0.00 0.05 -0.94 -0.55 8.40 6.97 2gmgA4 ALA 31 HA -0.02 0.13 0.55 -0.75 4.34 4.25 2gmgA4 ALA 31 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 2gmgA4 ARG 32 H -0.01 0.13 -0.15 -0.55 8.46 7.87 2gmgA4 ARG 32 HA -0.01 0.03 0.41 -0.75 4.34 4.02 2gmgA4 ARG 32 HB2 0.01 0.09 0.28 -0.04 1.90 2.24 2gmgA4 ARG 32 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.77 2gmgA4 ARG 32 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 2gmgA4 ARG 32 HG3 0.02 0.02 0.03 -0.04 1.67 1.70 2gmgA4 ARG 32 HD2 0.04 -0.06 0.00 -0.04 3.22 3.17 2gmgA4 ARG 32 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 2gmgA4 ILE 33 H -0.08 0.39 -0.08 -0.55 8.25 7.92 2gmgA4 ILE 33 HA -0.06 0.07 0.56 -0.75 4.18 3.99 2gmgA4 ILE 33 HB -0.19 -0.03 0.04 -0.04 1.89 1.67 2gmgA4 ILE 33 HG12 -0.11 -0.02 -0.01 -0.04 1.49 1.30 2gmgA4 ILE 33 HG13 -0.08 0.03 -0.12 -0.04 1.21 1.00 2gmgA4 ILE 33 HG23 -0.19 0.04 0.02 -0.04 0.93 0.76 2gmgA4 ILE 33 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 2gmgA4 LEU 34 H -0.04 0.44 0.11 -0.55 8.37 8.33 2gmgA4 LEU 34 HA -0.04 -0.03 0.35 -0.75 4.35 3.88 2gmgA4 LEU 34 HB2 -0.04 0.25 -0.87 -0.04 1.64 0.93 2gmgA4 LEU 34 HB3 -0.03 0.06 -0.20 -0.04 1.64 1.42 2gmgA4 LEU 34 HG -0.03 -0.09 0.18 -0.04 1.64 1.65 2gmgA4 LEU 34 HD13 -0.04 0.05 0.10 -0.04 0.93 1.00 2gmgA4 LEU 34 HD23 -0.03 0.01 0.09 -0.04 0.89 0.91 2gmgA4 ASP 35 H -0.03 0.14 0.14 -0.55 8.40 8.09 2gmgA4 ASP 35 HA -0.03 0.20 0.91 -0.75 4.63 4.96 2gmgA4 ASP 35 HB2 -0.04 -0.06 0.12 -0.04 2.71 2.69 2gmgA4 ASP 35 HB3 -0.06 0.03 -0.06 -0.04 2.70 2.57 2gmgA4 MET 36 H -0.03 0.21 0.12 -0.55 8.47 8.22 2gmgA4 MET 36 HA -0.02 0.07 0.80 -0.75 4.52 4.61 2gmgA4 MET 36 HB2 -0.02 0.02 0.10 -0.04 2.15 2.22 2gmgA4 MET 36 HB3 -0.01 0.05 -0.05 -0.04 2.03 1.98 2gmgA4 MET 36 HG2 -0.02 -0.09 -0.07 -0.04 2.63 2.42 2gmgA4 MET 36 HG3 -0.02 0.17 -0.22 -0.04 2.56 2.45 2gmgA4 MET 36 HE3 -0.01 0.03 -0.15 -0.04 2.10 1.94 2gmgA4 ARG 37 H -0.02 -0.03 0.20 -0.55 8.46 8.06 2gmgA4 ARG 37 HA -0.02 0.24 0.87 -0.75 4.34 4.69 2gmgA4 ARG 37 HB2 -0.04 -0.00 0.01 -0.04 1.90 1.83 2gmgA4 ARG 37 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.68 2gmgA4 ARG 37 HG2 -0.02 0.04 0.11 -0.04 1.67 1.77 2gmgA4 ARG 37 HG3 -0.05 0.03 -0.05 -0.04 1.67 1.55 2gmgA4 ARG 37 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.11 2gmgA4 ARG 37 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2gmgA4 GLY 38 H -0.02 -0.10 0.15 -0.55 8.43 7.92 2gmgA4 GLY 38 HA2 -0.01 0.26 0.78 -0.51 4.01 4.53 2gmgA4 GLY 38 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 2gmgA4 LYS 39 H -0.01 0.03 0.17 -0.55 8.42 8.07 2gmgA4 LYS 39 HA -0.01 0.27 0.83 -0.75 4.32 4.66 2gmgA4 LYS 39 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 2gmgA4 LYS 39 HB3 -0.01 0.00 0.00 -0.04 1.79 1.74 2gmgA4 LYS 39 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 2gmgA4 LYS 39 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.34 2gmgA4 LYS 39 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2gmgA4 LYS 39 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2gmgA4 LYS 39 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2gmgA4 LYS 39 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 2gmgA4 GLY 40 H -0.01 0.01 0.13 -0.55 8.43 8.01 2gmgA4 GLY 40 HA2 -0.01 0.16 0.89 -0.51 4.01 4.54 2gmgA4 GLY 40 HA3 -0.01 0.04 0.34 -0.51 4.01 3.86 2gmgA4 SER 41 H -0.01 0.05 0.21 -0.55 8.46 8.16 2gmgA4 SER 41 HA -0.01 0.20 0.75 -0.75 4.49 4.67 2gmgA4 SER 41 HB2 -0.01 0.05 -0.14 -0.04 3.95 3.82 2gmgA4 SER 41 HB3 -0.00 0.05 -0.17 -0.04 3.93 3.77 2gmgA4 LYS 42 H -0.01 -0.06 0.16 -0.55 8.42 7.96 2gmgA4 LYS 42 HA 0.01 0.16 0.34 -0.75 4.32 4.07 2gmgA4 LYS 42 HB2 -0.00 -0.05 0.21 -0.04 1.87 1.99 2gmgA4 LYS 42 HB3 0.01 0.11 0.05 -0.04 1.79 1.91 2gmgA4 LYS 42 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 2gmgA4 LYS 42 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 2gmgA4 LYS 42 HD2 -0.01 0.01 0.06 -0.04 1.69 1.70 2gmgA4 LYS 42 HD3 -0.00 0.06 0.04 -0.04 1.68 1.74 2gmgA4 LYS 42 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 2gmgA4 LYS 42 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 2gmgA4 LYS 43 H -0.01 0.06 0.01 -0.55 8.42 7.92 2gmgA4 LYS 43 HA -0.01 0.16 0.36 -0.75 4.32 4.08 2gmgA4 LYS 43 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.87 2gmgA4 LYS 43 HB3 -0.01 0.08 -0.03 -0.04 1.79 1.79 2gmgA4 LYS 43 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 2gmgA4 LYS 43 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2gmgA4 LYS 43 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2gmgA4 LYS 43 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 2gmgA4 LYS 43 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 2gmgA4 LYS 43 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 2gmgA4 VAL 44 H -0.01 0.00 -0.38 -0.55 8.24 7.30 2gmgA4 VAL 44 HA -0.02 0.10 0.37 -0.75 4.13 3.83 2gmgA4 VAL 44 HB -0.02 0.11 -0.03 -0.04 2.12 2.14 2gmgA4 VAL 44 HG13 -0.02 0.01 0.01 -0.04 0.97 0.93 2gmgA4 VAL 44 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.77 2gmgA4 ILE 45 H -0.02 0.38 -0.24 -0.55 8.25 7.81 2gmgA4 ILE 45 HA -0.05 0.09 0.61 -0.75 4.18 4.08 2gmgA4 ILE 45 HB -0.03 0.19 0.12 -0.04 1.89 2.13 2gmgA4 ILE 45 HG12 -0.05 0.01 0.01 -0.04 1.49 1.42 2gmgA4 ILE 45 HG13 -0.06 -0.08 0.12 -0.04 1.21 1.15 2gmgA4 ILE 45 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 2gmgA4 ILE 45 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.82 2gmgA4 LEU 46 H -0.04 0.11 -0.49 -0.55 8.37 7.40 2gmgA4 LEU 46 HA -0.13 0.14 0.68 -0.75 4.35 4.30 2gmgA4 LEU 46 HB2 -0.02 0.26 0.23 -0.04 1.64 2.07 2gmgA4 LEU 46 HB3 -0.02 0.02 0.04 -0.04 1.64 1.64 2gmgA4 LEU 46 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2gmgA4 LEU 46 HD13 0.04 0.05 -0.04 -0.04 0.93 0.94 2gmgA4 LEU 46 HD23 0.02 -0.04 -0.19 -0.04 0.89 0.64 2gmgA4 GLU 47 H -0.04 0.37 -0.11 -0.55 8.60 8.28 2gmgA4 GLU 47 HA -0.03 0.09 0.49 -0.75 4.29 4.09 2gmgA4 GLU 47 HB2 -0.02 0.12 0.18 -0.04 2.09 2.33 2gmgA4 GLU 47 HB3 -0.02 0.00 0.02 -0.04 1.99 1.96 2gmgA4 GLU 47 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 2gmgA4 GLU 47 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2gmgA4 ASP 48 H -0.05 0.21 -0.31 -0.55 8.40 7.70 2gmgA4 ASP 48 HA -0.04 0.04 0.49 -0.75 4.63 4.37 2gmgA4 ASP 48 HB2 -0.06 0.05 0.20 -0.04 2.71 2.86 2gmgA4 ASP 48 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 2gmgA4 LEU 49 H -0.11 0.29 -0.44 -0.55 8.37 7.56 2gmgA4 LEU 49 HA -0.12 0.04 0.33 -0.75 4.35 3.84 2gmgA4 LEU 49 HB2 -0.21 0.25 0.13 -0.04 1.64 1.78 2gmgA4 LEU 49 HB3 -0.22 -0.02 -0.02 -0.04 1.64 1.34 2gmgA4 LEU 49 HG -0.31 0.00 0.03 -0.04 1.64 1.33 2gmgA4 LEU 49 HD13 -0.88 0.03 0.06 -0.04 0.93 0.10 2gmgA4 LEU 49 HD23 -0.60 -0.01 -0.03 -0.04 0.89 0.21 2gmgA4 LYS 50 H -0.05 0.22 -0.40 -0.55 8.42 7.63 2gmgA4 LYS 50 HA -0.01 0.06 0.35 -0.75 4.32 3.96 2gmgA4 LYS 50 HB2 -0.02 0.26 0.20 -0.04 1.87 2.26 2gmgA4 LYS 50 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2gmgA4 LYS 50 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.44 2gmgA4 LYS 50 HG3 -0.02 0.12 0.07 -0.04 1.46 1.59 2gmgA4 LYS 50 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.67 2gmgA4 LYS 50 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 2gmgA4 LYS 50 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2gmgA4 LYS 50 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 2gmgA4 VAL 51 H -0.03 0.31 -0.23 -0.55 8.24 7.74 2gmgA4 VAL 51 HA -0.01 0.08 0.36 -0.75 4.13 3.80 2gmgA4 VAL 51 HB -0.02 0.09 0.11 -0.04 2.12 2.26 2gmgA4 VAL 51 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 2gmgA4 VAL 51 HG23 -0.01 0.03 0.07 -0.04 0.95 1.00 2gmgA4 ILE 52 H -0.03 0.46 -0.06 -0.55 8.25 8.07 2gmgA4 ILE 52 HA -0.01 0.02 0.38 -0.75 4.18 3.82 2gmgA4 ILE 52 HB -0.04 0.11 0.10 -0.04 1.89 2.02 2gmgA4 ILE 52 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 2gmgA4 ILE 52 HG13 -0.02 -0.08 0.01 -0.04 1.21 1.08 2gmgA4 ILE 52 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.70 2gmgA4 ILE 52 HD13 -0.03 0.05 -0.03 -0.04 0.88 0.82 2gmgA4 SER 53 H -0.02 0.47 -0.26 -0.55 8.46 8.11 2gmgA4 SER 53 HA 0.01 0.03 0.43 -0.75 4.49 4.20 2gmgA4 SER 53 HB2 0.00 0.11 0.11 -0.04 3.95 4.13 2gmgA4 SER 53 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2gmgA4 LYS 54 H -0.00 0.28 -0.41 -0.55 8.42 7.74 2gmgA4 LYS 54 HA 0.01 0.06 0.37 -0.75 4.32 4.00 2gmgA4 LYS 54 HB2 -0.00 0.23 0.21 -0.04 1.87 2.26 2gmgA4 LYS 54 HB3 0.00 -0.04 0.03 -0.04 1.79 1.75 2gmgA4 LYS 54 HG2 0.00 -0.04 0.06 -0.04 1.46 1.45 2gmgA4 LYS 54 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 2gmgA4 LYS 54 HD2 0.00 0.03 0.03 -0.04 1.69 1.72 2gmgA4 LYS 54 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 2gmgA4 LYS 54 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 2gmgA4 LYS 54 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2gmgA4 ILE 55 H 0.00 0.27 -0.16 -0.55 8.25 7.81 2gmgA4 ILE 55 HA 0.00 0.09 0.59 -0.75 4.18 4.11 2gmgA4 ILE 55 HB 0.00 0.08 0.07 -0.04 1.89 2.00 2gmgA4 ILE 55 HG12 0.00 -0.04 0.00 -0.04 1.49 1.41 2gmgA4 ILE 55 HG13 -0.00 0.03 0.11 -0.04 1.21 1.30 2gmgA4 ILE 55 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 2gmgA4 ILE 55 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.74 2gmgA4 ALA 56 H 0.00 0.72 0.06 -0.55 8.40 8.64 2gmgA4 ALA 56 HA 0.01 0.04 0.36 -0.75 4.34 3.99 2gmgA4 ALA 56 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2gmgA4 LYS 57 H 0.01 0.08 -0.69 -0.55 8.42 7.26 2gmgA4 LYS 57 HA 0.01 0.23 0.90 -0.75 4.32 4.71 2gmgA4 LYS 57 HB2 0.01 0.10 0.12 -0.04 1.87 2.06 2gmgA4 LYS 57 HB3 0.01 -0.05 0.04 -0.04 1.79 1.76 2gmgA4 LYS 57 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 2gmgA4 LYS 57 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 2gmgA4 LYS 57 HD2 0.01 0.02 0.00 -0.04 1.69 1.69 2gmgA4 LYS 57 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 2gmgA4 LYS 57 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 2gmgA4 LYS 57 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 2gmgA4 ARG 58 H 0.01 0.25 -0.04 -0.55 8.46 8.12 2gmgA4 ARG 58 HA 0.01 0.09 0.62 -0.75 4.34 4.30 2gmgA4 ARG 58 HB2 0.00 0.10 0.29 -0.04 1.90 2.25 2gmgA4 ARG 58 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2gmgA4 ARG 58 HG2 0.00 -0.03 0.12 -0.04 1.67 1.73 2gmgA4 ARG 58 HG3 0.01 0.01 0.09 -0.04 1.67 1.74 2gmgA4 ARG 58 HD2 0.00 0.05 0.05 -0.04 3.22 3.28 2gmgA4 ARG 58 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 2gmgA4 GLU 59 H 0.01 0.16 -0.41 -0.55 8.60 7.81 2gmgA4 GLU 59 HA 0.01 0.11 0.54 -0.75 4.29 4.19 2gmgA4 GLU 59 HB2 0.01 0.21 0.12 -0.04 2.09 2.38 2gmgA4 GLU 59 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2gmgA4 GLU 59 HG2 0.01 -0.00 0.05 -0.04 2.34 2.36 2gmgA4 GLU 59 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.25 2gmgA4 GLY 60 H 0.01 0.17 -0.78 -0.55 8.43 7.28 2gmgA4 GLY 60 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 2gmgA4 GLY 60 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 2gmgA4 MET 61 H 0.01 0.41 0.07 -0.55 8.47 8.42 2gmgA4 MET 61 HA 0.01 0.12 0.88 -0.75 4.52 4.78 2gmgA4 MET 61 HB2 0.01 0.10 0.06 -0.04 2.15 2.28 2gmgA4 MET 61 HB3 0.02 -0.06 -0.08 -0.04 2.03 1.87 2gmgA4 MET 61 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.56 2gmgA4 MET 61 HG3 0.01 0.08 -0.02 -0.04 2.56 2.59 2gmgA4 MET 61 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 2gmgA4 VAL 62 H 0.02 0.32 0.13 -0.55 8.24 8.17 2gmgA4 VAL 62 HA 0.02 0.15 0.87 -0.75 4.13 4.41 2gmgA4 VAL 62 HB 0.02 0.00 -0.13 -0.04 2.12 1.97 2gmgA4 VAL 62 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2gmgA4 VAL 62 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 2gmgA4 LEU 63 H 0.03 0.18 0.13 -0.55 8.37 8.17 2gmgA4 LEU 63 HA 0.05 0.25 1.01 -0.75 4.35 4.91 2gmgA4 LEU 63 HB2 0.05 -0.02 0.11 -0.04 1.64 1.73 2gmgA4 LEU 63 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 2gmgA4 LEU 63 HG 0.06 0.12 0.04 -0.04 1.64 1.82 2gmgA4 LEU 63 HD13 0.03 -0.01 -0.13 -0.04 0.93 0.77 2gmgA4 LEU 63 HD23 0.13 -0.01 -0.08 -0.04 0.89 0.90 2gmgA4 LEU 64 H 0.04 0.35 0.19 -0.55 8.37 8.41 2gmgA4 LEU 64 HA 0.02 0.14 0.94 -0.75 4.35 4.69 2gmgA4 LEU 64 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2gmgA4 LEU 64 HB3 -0.00 0.02 -0.09 -0.04 1.64 1.52 2gmgA4 LEU 64 HG 0.01 0.04 -0.11 -0.04 1.64 1.55 2gmgA4 LEU 64 HD13 0.01 0.01 -0.12 -0.04 0.93 0.78 2gmgA4 LEU 64 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2gmgA4 ILE 65 H -0.01 0.18 0.13 -0.55 8.25 7.99 2gmgA4 ILE 65 HA -0.17 0.44 1.05 -0.75 4.18 4.75 2gmgA4 ILE 65 HB -0.06 -0.05 -0.02 -0.04 1.89 1.72 2gmgA4 ILE 65 HG12 0.17 0.00 -0.12 -0.04 1.49 1.50 2gmgA4 ILE 65 HG13 0.06 -0.09 -0.46 -0.04 1.21 0.68 2gmgA4 ILE 65 HG23 -0.44 0.02 -0.01 -0.04 0.93 0.45 2gmgA4 ILE 65 HD13 0.07 0.00 -0.08 -0.04 0.88 0.83 2gmgA4 LYS 66 H -0.19 0.29 0.27 -0.55 8.42 8.24 2gmgA4 LYS 66 HA -0.05 0.18 0.65 -0.75 4.32 4.34 2gmgA4 LYS 66 HB2 -0.10 -0.10 0.21 -0.04 1.87 1.84 2gmgA4 LYS 66 HB3 -0.06 0.08 -0.04 -0.04 1.79 1.73 2gmgA4 LYS 66 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 2gmgA4 LYS 66 HG3 -0.04 0.01 -0.04 -0.04 1.46 1.34 2gmgA4 LYS 66 HD2 -0.04 0.02 -0.06 -0.04 1.69 1.56 2gmgA4 LYS 66 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.54 2gmgA4 LYS 66 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 2gmgA4 LYS 66 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 2gmgA4 PRO 67 HA -0.00 -0.09 0.47 -0.51 4.44 4.30 2gmgA4 PRO 67 HB2 0.01 0.02 0.07 -0.04 2.28 2.33 2gmgA4 PRO 67 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2gmgA4 PRO 67 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2gmgA4 PRO 67 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 2gmgA4 PRO 67 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 2gmgA4 PRO 67 HD3 -0.03 0.13 0.29 -0.04 3.65 4.00 2gmgA4 ALA 68 H 0.02 0.04 0.12 -0.55 8.40 8.04 2gmgA4 ALA 68 HA 0.02 0.09 0.53 -0.75 4.34 4.23 2gmgA4 ALA 68 HB3 0.01 0.03 0.10 -0.04 1.41 1.52 2gmgA4 GLN 69 H 0.06 0.22 0.27 -0.55 8.47 8.47 2gmgA4 GLN 69 HA 0.23 -0.07 0.99 -0.75 4.36 4.75 2gmgA4 GLN 69 HB2 0.09 0.12 0.01 -0.04 2.15 2.32 2gmgA4 GLN 69 HB3 0.06 0.13 -0.26 -0.04 2.02 1.91 2gmgA4 GLN 69 HG2 0.05 0.04 -0.05 -0.04 2.40 2.40 2gmgA4 GLN 69 HG3 0.08 -0.14 -0.34 -0.04 2.39 1.94 2gmgA4 GLN 69 HE21 0.02 0.03 -0.07 -0.04 6.97 6.91 2gmgA4 GLN 69 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 2gmgA4 CYS 70 H 0.29 0.56 0.27 -0.55 8.50 9.06 2gmgA4 CYS 70 HA 0.14 0.14 0.91 -0.75 4.58 5.01 2gmgA4 CYS 70 HB2 0.34 0.06 0.09 -0.04 2.97 3.42 2gmgA4 CYS 70 HB3 0.24 -0.08 0.18 -0.04 2.97 3.27 2gmgA4 ARG 71 H 0.15 0.60 0.35 -0.55 8.46 9.01 2gmgA4 ARG 71 HA 0.06 0.21 0.55 -0.75 4.34 4.41 2gmgA4 ARG 71 HB2 0.17 0.02 0.00 -0.04 1.90 2.05 2gmgA4 ARG 71 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 2gmgA4 ARG 71 HG2 0.03 0.04 -0.00 -0.04 1.67 1.70 2gmgA4 ARG 71 HG3 0.08 0.00 -0.13 -0.04 1.67 1.58 2gmgA4 ARG 71 HD2 0.14 -0.02 -0.11 -0.04 3.22 3.18 2gmgA4 ARG 71 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2gmgA4 LYS 72 H 0.12 -0.03 -0.09 -0.55 8.42 7.87 2gmgA4 LYS 72 HA 0.01 0.24 0.55 -0.75 4.32 4.36 2gmgA4 LYS 72 HB2 0.13 -0.10 0.17 -0.04 1.87 2.04 2gmgA4 LYS 72 HB3 0.08 0.05 0.01 -0.04 1.79 1.89 2gmgA4 LYS 72 HG2 -0.00 0.11 0.04 -0.04 1.46 1.57 2gmgA4 LYS 72 HG3 0.18 -0.06 0.04 -0.04 1.46 1.58 2gmgA4 LYS 72 HD2 0.15 -0.12 0.02 -0.04 1.69 1.70 2gmgA4 LYS 72 HD3 0.07 0.06 0.00 -0.04 1.68 1.77 2gmgA4 LYS 72 HE2 0.13 0.03 0.00 -0.04 2.99 3.12 2gmgA4 LYS 72 HE3 0.27 -0.04 0.00 -0.04 2.99 3.19 2gmgA4 CYS 73 H 0.11 -0.03 0.03 -0.55 8.50 8.05 2gmgA4 CYS 73 HA 0.06 0.25 0.61 -0.75 4.58 4.75 2gmgA4 CYS 73 HB2 0.11 0.07 0.09 -0.04 2.97 3.19 2gmgA4 CYS 73 HB3 0.07 0.01 0.06 -0.04 2.97 3.06 2gmgA4 GLY 74 H 0.10 0.06 -0.29 -0.55 8.43 7.75 2gmgA4 GLY 74 HA2 0.05 0.11 0.26 -0.51 4.01 3.92 2gmgA4 GLY 74 HA3 0.05 0.16 0.64 -0.51 4.01 4.36 2gmgA4 PHE 75 H 0.24 -0.10 -0.44 -0.55 8.34 7.49 2gmgA4 PHE 75 HA -0.01 0.07 0.40 -0.75 4.62 4.32 2gmgA4 PHE 75 HB2 0.03 -0.05 0.05 -0.04 3.15 3.15 2gmgA4 PHE 75 HB3 0.07 -0.07 -0.02 -0.04 3.06 3.00 2gmgA4 PHE 75 HD2 -0.23 0.00 -0.11 -0.04 7.28 6.90 2gmgA4 PHE 75 HE2 -0.20 0.02 -0.00 -0.04 7.38 7.16 2gmgA4 PHE 75 HZ -0.10 0.01 0.01 -0.04 7.32 7.20 2gmgA4 VAL 76 H -0.47 0.15 0.20 -0.55 8.24 7.57 2gmgA4 VAL 76 HA 0.09 0.05 0.93 -0.75 4.13 4.44 2gmgA4 VAL 76 HB -0.06 0.08 -0.06 -0.04 2.12 2.04 2gmgA4 VAL 76 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.90 2gmgA4 VAL 76 HG23 -0.22 -0.00 0.10 -0.04 0.95 0.79 2gmgA4 PHE 77 H 0.28 0.29 0.37 -0.55 8.34 8.73 2gmgA4 PHE 77 HA 0.08 0.07 0.88 -0.75 4.62 4.90 2gmgA4 PHE 77 HB2 0.06 0.06 -0.03 -0.04 3.15 3.19 2gmgA4 PHE 77 HB3 0.05 0.12 0.01 -0.04 3.06 3.20 2gmgA4 PHE 77 HD2 0.10 -0.02 -0.08 -0.04 7.28 7.24 2gmgA4 PHE 77 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.35 2gmgA4 PHE 77 HZ 0.00 -0.12 0.01 -0.04 7.32 7.17 2gmgA4 LYS 78 H 0.13 0.05 0.13 -0.55 8.42 8.17 2gmgA4 LYS 78 HA 0.04 0.07 0.51 -0.75 4.32 4.18 2gmgA4 LYS 78 HB2 0.08 -0.05 0.13 -0.04 1.87 2.00 2gmgA4 LYS 78 HB3 0.05 0.12 0.00 -0.04 1.79 1.93 2gmgA4 LYS 78 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 2gmgA4 LYS 78 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2gmgA4 LYS 78 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2gmgA4 LYS 78 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 2gmgA4 LYS 78 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 2gmgA4 LYS 78 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2gmgA4 ALA 79 H 0.03 0.09 0.15 -0.55 8.40 8.12 2gmgA4 ALA 79 HA 0.02 -0.08 0.49 -0.75 4.34 4.01 2gmgA4 ALA 79 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 2gmgA4 GLU 80 H 0.01 0.18 0.25 -0.55 8.60 8.48 2gmgA4 GLU 80 HA 0.05 0.14 0.69 -0.75 4.29 4.42 2gmgA4 GLU 80 HB2 0.04 0.06 0.04 -0.04 2.09 2.19 2gmgA4 GLU 80 HB3 0.04 0.12 0.08 -0.04 1.99 2.18 2gmgA4 GLU 80 HG2 0.05 -0.07 0.08 -0.04 2.34 2.36 2gmgA4 GLU 80 HG3 0.07 0.07 -0.19 -0.04 2.34 2.25 2gmgA4 ILE 81 H 0.06 0.11 0.13 -0.55 8.25 8.01 2gmgA4 ILE 81 HA 0.21 0.22 0.82 -0.75 4.18 4.68 2gmgA4 ILE 81 HB 0.08 -0.02 -0.01 -0.04 1.89 1.90 2gmgA4 ILE 81 HG12 0.07 0.08 0.01 -0.04 1.49 1.60 2gmgA4 ILE 81 HG13 0.06 -0.01 0.21 -0.04 1.21 1.43 2gmgA4 ILE 81 HG23 0.18 0.04 -0.02 -0.04 0.93 1.10 2gmgA4 ILE 81 HD13 0.04 0.00 0.05 -0.04 0.88 0.93 2gmgA4 ASN 82 H 0.05 0.06 0.12 -0.55 8.53 8.21 2gmgA4 ASN 82 HA 0.03 0.07 0.63 -0.75 4.76 4.73 2gmgA4 ASN 82 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 2gmgA4 ASN 82 HB3 0.01 0.07 -0.05 -0.04 2.79 2.78 2gmgA4 ASN 82 HD21 0.02 -0.01 0.04 -0.04 7.03 7.03 2gmgA4 ASN 82 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2gmgA4 ILE 83 H 0.00 0.09 0.11 -0.55 8.25 7.90 2gmgA4 ILE 83 HA -0.02 0.23 0.70 -0.75 4.18 4.33 2gmgA4 ILE 83 HB -0.02 -0.08 0.02 -0.04 1.89 1.77 2gmgA4 ILE 83 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 2gmgA4 ILE 83 HG13 0.02 0.05 -0.30 -0.04 1.21 0.94 2gmgA4 ILE 83 HG23 -0.05 0.03 -0.09 -0.04 0.93 0.78 2gmgA4 ILE 83 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 2gmgA4 PRO 84 HA -0.03 0.05 0.49 -0.51 4.44 4.44 2gmgA4 PRO 84 HB2 -0.11 0.02 -0.14 -0.04 2.28 2.01 2gmgA4 PRO 84 HB3 -0.04 0.05 0.08 -0.04 2.02 2.06 2gmgA4 PRO 84 HG2 -0.13 0.04 -0.00 -0.04 2.03 1.89 2gmgA4 PRO 84 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 2gmgA4 PRO 84 HD2 -0.14 0.07 0.09 -0.04 3.68 3.66 2gmgA4 PRO 84 HD3 -0.06 0.21 0.19 -0.04 3.65 3.95 2gmgA4 SER 85 H -0.03 0.11 0.15 -0.55 8.46 8.15 2gmgA4 SER 85 HA -0.05 0.17 0.64 -0.75 4.49 4.50 2gmgA4 SER 85 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 2gmgA4 SER 85 HB3 -0.03 0.03 0.04 -0.04 3.93 3.93 2gmgA4 ARG 86 H -0.04 0.08 -0.01 -0.55 8.46 7.94 2gmgA4 ARG 86 HA -0.04 0.13 0.64 -0.75 4.34 4.32 2gmgA4 ARG 86 HB2 -0.02 -0.10 -0.10 -0.04 1.90 1.65 2gmgA4 ARG 86 HB3 -0.01 0.16 -0.18 -0.04 1.80 1.73 2gmgA4 ARG 86 HG2 -0.02 0.03 0.08 -0.04 1.67 1.73 2gmgA4 ARG 86 HG3 -0.02 0.03 -0.22 -0.04 1.67 1.41 2gmgA4 ARG 86 HD2 -0.01 -0.05 -0.07 -0.04 3.22 3.05 2gmgA4 ARG 86 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.18 2gmgA4 CYS 87 H -0.02 0.14 -0.03 -0.55 8.50 8.04 2gmgA4 CYS 87 HA -0.01 0.15 0.51 -0.75 4.58 4.47 2gmgA4 CYS 87 HB2 0.03 0.26 -0.02 -0.04 2.97 3.19 2gmgA4 CYS 87 HB3 0.15 -0.23 -0.02 -0.04 2.97 2.84 2gmgA4 PRO 88 HA 0.03 0.14 0.47 -0.51 4.44 4.57 2gmgA4 PRO 88 HB2 0.03 0.04 0.02 -0.04 2.28 2.34 2gmgA4 PRO 88 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 2gmgA4 PRO 88 HG2 0.13 -0.00 0.03 -0.04 2.03 2.15 2gmgA4 PRO 88 HG3 0.17 0.05 0.06 -0.04 2.03 2.27 2gmgA4 PRO 88 HD2 0.41 0.01 0.18 -0.04 3.68 4.24 2gmgA4 PRO 88 HD3 0.14 0.19 0.17 -0.04 3.65 4.10 2gmgA4 LYS 89 H 0.04 -0.04 -0.37 -0.55 8.42 7.49 2gmgA4 LYS 89 HA -0.08 0.22 0.65 -0.75 4.32 4.36 2gmgA4 LYS 89 HB2 -0.21 -0.06 0.09 -0.04 1.87 1.65 2gmgA4 LYS 89 HB3 -0.27 -0.01 0.08 -0.04 1.79 1.55 2gmgA4 LYS 89 HG2 -0.19 0.08 -0.02 -0.04 1.46 1.30 2gmgA4 LYS 89 HG3 -0.34 -0.00 -0.04 -0.04 1.46 1.03 2gmgA4 LYS 89 HD2 -1.50 -0.03 -0.00 -0.04 1.69 0.11 2gmgA4 LYS 89 HD3 -0.42 0.00 -0.01 -0.04 1.68 1.21 2gmgA4 LYS 89 HE2 -0.14 0.03 -0.01 -0.04 2.99 2.82 2gmgA4 LYS 89 HE3 -0.18 0.01 -0.01 -0.04 2.99 2.77 2gmgA4 CYS 90 H -0.04 -0.02 -0.05 -0.55 8.50 7.84 2gmgA4 CYS 90 HA -0.02 0.29 0.82 -0.75 4.58 4.91 2gmgA4 CYS 90 HB2 -0.01 0.03 0.10 -0.04 2.97 3.06 2gmgA4 CYS 90 HB3 -0.04 0.10 -0.12 -0.04 2.97 2.87 2gmgA4 LYS 91 H 0.02 0.03 0.14 -0.55 8.42 8.06 2gmgA4 LYS 91 HA 0.02 0.23 0.44 -0.75 4.32 4.26 2gmgA4 LYS 91 HB2 0.05 -0.03 0.13 -0.04 1.87 1.97 2gmgA4 LYS 91 HB3 0.07 -0.09 0.04 -0.04 1.79 1.76 2gmgA4 LYS 91 HG2 0.04 0.04 0.03 -0.04 1.46 1.53 2gmgA4 LYS 91 HG3 0.03 0.04 -0.04 -0.04 1.46 1.45 2gmgA4 LYS 91 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 2gmgA4 LYS 91 HD3 0.07 -0.05 -0.00 -0.04 1.68 1.66 2gmgA4 LYS 91 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2gmgA4 LYS 91 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 2gmgA4 SER 92 H 0.03 0.16 -0.01 -0.55 8.46 8.11 2gmgA4 SER 92 HA 0.00 0.04 0.53 -0.75 4.49 4.31 2gmgA4 SER 92 HB2 -0.01 0.02 -0.30 -0.04 3.95 3.62 2gmgA4 SER 92 HB3 -0.02 0.14 0.22 -0.04 3.93 4.23 2gmgA4 GLU 93 H 0.05 -0.04 0.02 -0.55 8.60 8.08 2gmgA4 GLU 93 HA -0.11 0.25 0.53 -0.75 4.29 4.21 2gmgA4 GLU 93 HB2 0.07 -0.14 0.01 -0.04 2.09 2.00 2gmgA4 GLU 93 HB3 -0.13 0.04 -0.01 -0.04 1.99 1.85 2gmgA4 GLU 93 HG2 -0.09 0.03 0.15 -0.04 2.34 2.38 2gmgA4 GLU 93 HG3 -0.02 0.19 0.04 -0.04 2.34 2.50 2gmgA4 TRP 94 H 0.22 -0.01 0.11 -0.55 7.97 7.73 2gmgA4 TRP 94 HA -0.00 0.27 0.86 -0.75 4.62 5.00 2gmgA4 TRP 94 HB2 0.01 -0.10 0.19 -0.04 3.23 3.28 2gmgA4 TRP 94 HB3 0.01 0.05 0.07 -0.04 3.23 3.32 2gmgA4 TRP 94 HD1 0.01 -0.07 -0.02 -0.04 7.22 7.10 2gmgA4 TRP 94 HE1 0.00 0.02 -0.03 -0.04 10.20 10.16 2gmgA4 TRP 94 HE3 0.00 0.00 -0.02 -0.04 7.59 7.54 2gmgA4 TRP 94 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 2gmgA4 TRP 94 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 2gmgA4 TRP 94 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 2gmgA4 ILE 95 H 0.03 0.38 0.12 -0.55 8.25 8.23 2gmgA4 ILE 95 HA 0.10 0.14 1.04 -0.75 4.18 4.71 2gmgA4 ILE 95 HB -0.03 0.14 -0.16 -0.04 1.89 1.81 2gmgA4 ILE 95 HG12 -0.05 -0.10 -0.29 -0.04 1.49 1.00 2gmgA4 ILE 95 HG13 -0.05 0.01 -0.04 -0.04 1.21 1.09 2gmgA4 ILE 95 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2gmgA4 ILE 95 HD13 -0.08 0.03 -0.16 -0.04 0.88 0.63 2gmgA4 GLU 96 H 0.07 0.69 0.31 -0.55 8.60 9.12 2gmgA4 GLU 96 HA 0.06 0.08 0.70 -0.75 4.29 4.38 2gmgA4 GLU 96 HB2 0.06 0.01 0.19 -0.04 2.09 2.31 2gmgA4 GLU 96 HB3 0.03 0.12 0.00 -0.04 1.99 2.10 2gmgA4 GLU 96 HG2 0.06 0.01 0.04 -0.04 2.34 2.41 2gmgA4 GLU 96 HG3 0.08 -0.06 -0.06 -0.04 2.34 2.26 2gmgA4 GLU 97 H 0.02 0.09 0.19 -0.55 8.60 8.36 2gmgA4 GLU 97 HA -0.00 0.17 0.76 -0.75 4.29 4.46 2gmgA4 GLU 97 HB2 0.02 -0.07 0.18 -0.04 2.09 2.17 2gmgA4 GLU 97 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 2gmgA4 GLU 97 HG2 0.04 0.08 0.08 -0.04 2.34 2.50 2gmgA4 GLU 97 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2gmgA4 PRO 98 HA -0.12 0.14 0.39 -0.51 4.44 4.33 2gmgA4 PRO 98 HB2 -0.44 -0.02 0.04 -0.04 2.28 1.81 2gmgA4 PRO 98 HB3 -0.24 0.23 0.20 -0.04 2.02 2.18 2gmgA4 PRO 98 HG2 -0.04 0.22 0.10 -0.04 2.03 2.27 2gmgA4 PRO 98 HG3 -0.05 -0.04 0.14 -0.04 2.03 2.04 2gmgA4 PRO 98 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 2gmgA4 PRO 98 HD3 -0.01 0.08 0.24 -0.04 3.65 3.92 2gmgA4 ARG 99 H -0.25 0.11 0.25 -0.55 8.46 8.02 2gmgA4 ARG 99 HA -0.12 0.17 0.93 -0.75 4.34 4.57 2gmgA4 ARG 99 HB2 -0.09 -0.04 0.11 -0.04 1.90 1.83 2gmgA4 ARG 99 HB3 -0.06 0.06 -0.09 -0.04 1.80 1.68 2gmgA4 ARG 99 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 2gmgA4 ARG 99 HG3 -0.05 0.06 -0.17 -0.04 1.67 1.47 2gmgA4 ARG 99 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 2gmgA4 ARG 99 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.08 2gmgA4 PHE 100 H 0.10 0.21 0.14 -0.55 8.34 8.23 2gmgA4 PHE 100 HA 0.01 0.24 0.99 -0.75 4.62 5.11 2gmgA4 PHE 100 HB2 0.03 0.01 0.15 -0.04 3.15 3.30 2gmgA4 PHE 100 HB3 0.02 0.03 0.02 -0.04 3.06 3.08 2gmgA4 PHE 100 HD2 0.02 0.02 -0.04 -0.04 7.28 7.24 2gmgA4 PHE 100 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2gmgA4 PHE 100 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 2gmgA4 LYS 101 H 0.12 0.37 0.26 -0.55 8.42 8.61 2gmgA4 LYS 101 HA 0.08 0.24 0.73 -0.75 4.32 4.63 2gmgA4 LYS 101 HB2 0.03 -0.05 -0.13 -0.04 1.87 1.68 2gmgA4 LYS 101 HB3 0.03 0.01 -0.13 -0.04 1.79 1.65 2gmgA4 LYS 101 HG2 0.05 0.24 0.09 -0.04 1.46 1.79 2gmgA4 LYS 101 HG3 0.03 -0.09 -0.11 -0.04 1.46 1.24 2gmgA4 LYS 101 HD2 0.00 -0.08 -0.11 -0.04 1.69 1.46 2gmgA4 LYS 101 HD3 0.02 0.02 -0.12 -0.04 1.68 1.56 2gmgA4 LYS 101 HE2 0.02 -0.07 -0.38 -0.04 2.99 2.52 2gmgA4 LYS 101 HE3 0.00 -0.06 -0.12 -0.04 2.99 2.77 2gmgA4 LEU 102 H 0.05 0.39 0.14 -0.55 8.37 8.40 2gmgA4 LEU 102 HA 0.04 0.16 0.97 -0.75 4.35 4.77 2gmgA4 LEU 102 HB2 0.04 0.01 -0.03 -0.04 1.64 1.62 2gmgA4 LEU 102 HB3 0.03 0.03 -0.12 -0.04 1.64 1.54 2gmgA4 LEU 102 HG 0.04 0.04 -0.13 -0.04 1.64 1.55 2gmgA4 LEU 102 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.75 2gmgA4 LEU 102 HD23 0.02 0.00 -0.11 -0.04 0.89 0.77 2gmgA4 GLU 103 H 0.03 0.40 0.21 -0.55 8.60 8.69 2gmgA4 GLU 103 HA 0.02 0.17 0.99 -0.75 4.29 4.71 2gmgA4 GLU 103 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2gmgA4 GLU 103 HB3 0.01 0.05 -0.04 -0.04 1.99 1.96 2gmgA4 GLU 103 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 2gmgA4 GLU 103 HG3 0.01 0.05 0.02 -0.04 2.34 2.38 2gmgA4 ARG 104 H 0.01 0.13 0.14 -0.55 8.46 8.19 2gmgA4 ARG 104 HA 0.01 0.12 0.55 -0.75 4.34 4.26 2gmgA4 ARG 104 HB2 0.01 -0.01 0.16 -0.04 1.90 2.01 2gmgA4 ARG 104 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 2gmgA4 ARG 104 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 2gmgA4 ARG 104 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2gmgA4 ARG 104 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2gmgA4 ARG 104 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2gmgA4 LYS 105 H 0.01 0.23 0.14 -0.55 8.42 8.25 2gmgA4 LYS 105 HA 0.01 0.15 0.57 -0.75 4.32 4.29 2gmgA4 LYS 105 HB2 0.01 0.16 0.14 -0.04 1.87 2.14 2gmgA4 LYS 105 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 2gmgA4 LYS 105 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 2gmgA4 LYS 105 HG3 0.01 0.00 -0.04 -0.04 1.46 1.39 2gmgA4 LYS 105 HD2 0.01 0.05 -0.07 -0.04 1.69 1.64 2gmgA4 LYS 105 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2gmgA4 LYS 105 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2gmgA4 LYS 105 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90