============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 6 1.040 24.911 64.302 33.829 -99.200 -91.000 TRP6 6 1.020 27.126 65.154 33.626 -99.200 -91.000 HIS 16 0.900 29.415 48.867 48.494 -99.200 -91.000 HIS 33 0.900 29.030 55.587 34.537 -99.200 -91.000 HIS 42 0.900 27.634 39.610 25.061 -99.200 -91.000 TYR 50 0.840 9.734 43.462 30.171 -99.200 -91.000 PHE 60 1.000 2.179 31.348 36.917 -99.200 -91.000 PHE 79 1.000 18.668 44.870 42.810 -99.200 -91.000 TYR 104 0.840 14.018 57.674 46.673 -99.200 -91.000 TYR 114 0.840 16.739 64.205 29.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kyeA1 VAL 10 HA 0.01 0.19 0.27 -0.75 4.13 3.84 3kyeA1 VAL 10 HB 0.01 -0.15 0.23 -0.04 2.12 2.17 3kyeA1 VAL 10 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 3kyeA1 VAL 10 HG23 0.02 0.04 0.10 -0.04 0.95 1.06 3kyeA1 SER 11 H 0.02 0.16 0.16 -0.55 8.46 8.25 3kyeA1 SER 11 HA 0.05 0.10 0.69 -0.75 4.49 4.58 3kyeA1 SER 11 HB2 0.04 0.02 0.17 -0.04 3.95 4.13 3kyeA1 SER 11 HB3 0.02 -0.00 0.11 -0.04 3.93 4.02 3kyeA1 ASP 12 H -0.02 0.14 -0.08 -0.55 8.40 7.89 3kyeA1 ASP 12 HA -0.07 0.05 0.43 -0.75 4.63 4.29 3kyeA1 ASP 12 HB2 -0.10 0.15 0.10 -0.04 2.71 2.82 3kyeA1 ASP 12 HB3 -0.44 0.05 -0.04 -0.04 2.70 2.23 3kyeA1 LEU 13 H -0.09 0.33 -0.16 -0.55 8.37 7.91 3kyeA1 LEU 13 HA -0.15 0.04 0.49 -0.75 4.35 3.98 3kyeA1 LEU 13 HB2 -0.02 0.15 0.09 -0.04 1.64 1.82 3kyeA1 LEU 13 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.44 3kyeA1 LEU 13 HG -0.05 0.01 0.01 -0.04 1.64 1.57 3kyeA1 LEU 13 HD13 0.02 0.02 -0.07 -0.04 0.93 0.86 3kyeA1 LEU 13 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 3kyeA1 ASP 14 H 0.02 0.49 -0.26 -0.55 8.40 8.10 3kyeA1 ASP 14 HA 0.03 -0.04 0.28 -0.75 4.63 4.14 3kyeA1 ASP 14 HB2 0.08 0.06 0.28 -0.04 2.71 3.08 3kyeA1 ASP 14 HB3 0.07 -0.02 0.07 -0.04 2.70 2.77 3kyeA1 TRP 15 H 0.19 0.49 -0.29 -0.55 7.97 7.81 3kyeA1 TRP 15 HA -0.08 -0.06 0.37 -0.75 4.62 4.10 3kyeA1 TRP 15 HB2 -0.08 0.00 0.14 -0.04 3.23 3.25 3kyeA1 TRP 15 HB3 -0.13 0.22 0.15 -0.04 3.23 3.44 3kyeA1 TRP 15 HD1 -0.07 0.04 -0.22 -0.04 7.22 6.93 3kyeA1 TRP 15 HE1 -0.03 -0.02 -0.05 -0.04 10.20 10.06 3kyeA1 TRP 15 HE3 -0.04 0.02 0.01 -0.04 7.59 7.54 3kyeA1 TRP 15 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.34 3kyeA1 TRP 15 HZ3 -0.02 -0.03 -0.01 -0.04 7.13 7.03 3kyeA1 TRP 15 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.09 3kyeA1 LEU 16 H 0.06 0.32 -0.25 -0.55 8.37 7.96 3kyeA1 LEU 16 HA 0.02 -0.04 0.28 -0.75 4.35 3.86 3kyeA1 LEU 16 HB2 -0.02 0.12 0.11 -0.04 1.64 1.80 3kyeA1 LEU 16 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 3kyeA1 LEU 16 HG -0.13 0.17 0.06 -0.04 1.64 1.69 3kyeA1 LEU 16 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 3kyeA1 LEU 16 HD23 0.14 -0.03 -0.08 -0.04 0.89 0.87 3kyeA1 SER 18 HA -0.78 -0.14 0.34 -0.75 4.49 3.16 3kyeA1 SER 18 HB2 -0.70 0.11 0.08 -0.04 3.95 3.40 3kyeA1 SER 18 HB3 -0.75 -0.10 -0.02 -0.04 3.93 3.02 3kyeA1 GLY 19 H -0.36 0.76 -0.37 -0.55 8.43 7.91 3kyeA1 GLY 19 HA2 -0.21 -0.07 0.39 -0.51 4.01 3.60 3kyeA1 GLY 19 HA3 -0.14 0.06 0.28 -0.51 4.01 3.70 3kyeA1 LEU 20 H -0.11 0.56 0.10 -0.55 8.37 8.38 3kyeA1 LEU 20 HA -0.05 0.04 0.40 -0.75 4.35 3.98 3kyeA1 LEU 20 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 3kyeA1 LEU 20 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.52 3kyeA1 LEU 20 HG -0.04 -0.02 -0.58 -0.04 1.64 0.97 3kyeA1 LEU 20 HD13 -0.05 0.02 0.02 -0.04 0.93 0.88 3kyeA1 LEU 20 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3kyeA1 VAL 21 H -0.10 0.17 -0.16 -0.55 8.24 7.60 3kyeA1 VAL 21 HA -0.02 0.02 0.33 -0.75 4.13 3.71 3kyeA1 VAL 21 HB -0.08 0.09 0.08 -0.04 2.12 2.17 3kyeA1 VAL 21 HG13 0.06 0.00 -0.26 -0.04 0.97 0.73 3kyeA1 VAL 21 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.82 3kyeA1 GLN 22 H -0.15 0.69 -0.18 -0.55 8.47 8.29 3kyeA1 GLN 22 HA -0.08 -0.03 0.32 -0.75 4.36 3.82 3kyeA1 GLN 22 HB2 -0.13 0.14 0.07 -0.04 2.15 2.19 3kyeA1 GLN 22 HB3 -0.10 -0.09 -0.05 -0.04 2.02 1.74 3kyeA1 GLN 22 HG2 -0.16 -0.08 -0.04 -0.04 2.40 2.08 3kyeA1 GLN 22 HG3 -0.26 0.24 -0.12 -0.04 2.39 2.21 3kyeA1 GLN 22 HE21 -0.36 -0.05 -0.08 -0.04 6.97 6.44 3kyeA1 GLN 22 HE22 -0.43 0.00 -0.15 -0.04 7.69 7.07 3kyeA1 ARG 23 H -0.06 0.55 -0.12 -0.55 8.46 8.28 3kyeA1 ARG 23 HA -0.02 -0.00 0.60 -0.75 4.34 4.16 3kyeA1 ARG 23 HB2 -0.02 0.13 0.13 -0.04 1.90 2.10 3kyeA1 ARG 23 HB3 0.01 -0.09 0.06 -0.04 1.80 1.73 3kyeA1 ARG 23 HG2 -0.00 -0.09 0.04 -0.04 1.67 1.58 3kyeA1 ARG 23 HG3 -0.03 0.09 0.05 -0.04 1.67 1.74 3kyeA1 ARG 23 HD2 0.03 -0.05 0.00 -0.04 3.22 3.16 3kyeA1 ARG 23 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 3kyeA1 VAL 24 H -0.03 0.41 -0.44 -0.55 8.24 7.63 3kyeA1 VAL 24 HA -0.01 0.18 1.12 -0.75 4.13 4.67 3kyeA1 VAL 24 HB -0.02 0.00 0.13 -0.04 2.12 2.19 3kyeA1 VAL 24 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3kyeA1 VAL 24 HG23 -0.02 0.04 -0.17 -0.04 0.95 0.76 3kyeA1 PRO 25 HA -0.15 0.02 0.52 -0.51 4.44 4.32 3kyeA1 PRO 25 HB2 0.04 -0.07 0.08 -0.04 2.28 2.29 3kyeA1 PRO 25 HB3 -0.25 -0.00 0.09 -0.04 2.02 1.81 3kyeA1 PRO 25 HG2 -0.02 -0.02 0.10 -0.04 2.03 2.06 3kyeA1 PRO 25 HG3 -0.07 0.06 0.08 -0.04 2.03 2.06 3kyeA1 PRO 25 HD2 -0.00 0.06 0.27 -0.04 3.68 3.97 3kyeA1 PRO 25 HD3 -0.03 0.31 -0.19 -0.04 3.65 3.70 3kyeA1 HIS 26 H -0.22 0.18 0.22 -0.55 8.41 8.04 3kyeA1 HIS 26 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 3kyeA1 HIS 26 HB2 0.01 0.22 0.03 -0.04 3.26 3.49 3kyeA1 HIS 26 HB3 0.02 -0.17 0.12 -0.04 3.20 3.12 3kyeA1 HIS 26 HD2 0.01 0.05 -0.30 -0.04 6.97 6.69 3kyeA1 HIS 26 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 3kyeA1 THR 27 H 0.02 0.49 -0.27 -0.55 8.28 7.97 3kyeA1 THR 27 HA 0.06 0.02 0.86 -0.75 4.39 4.57 3kyeA1 THR 27 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 3kyeA1 THR 27 HG23 0.00 0.03 -0.04 -0.04 1.22 1.18 3kyeA1 THR 28 H 0.04 0.51 0.36 -0.55 8.28 8.65 3kyeA1 THR 28 HA 0.02 0.23 1.03 -0.75 4.39 4.92 3kyeA1 THR 28 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 3kyeA1 THR 28 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 3kyeA1 SER 29 H 0.04 0.28 0.36 -0.55 8.46 8.59 3kyeA1 SER 29 HA 0.02 0.28 0.68 -0.75 4.49 4.72 3kyeA1 SER 29 HB2 -0.01 0.03 -0.00 -0.04 3.95 3.92 3kyeA1 SER 29 HB3 -0.02 0.14 -0.29 -0.04 3.93 3.72 3kyeA1 ALA 30 H 0.04 0.60 0.33 -0.55 8.40 8.82 3kyeA1 ALA 30 HA 0.03 0.28 0.95 -0.75 4.34 4.84 3kyeA1 ALA 30 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 3kyeA1 VAL 31 H 0.03 0.79 0.38 -0.55 8.24 8.88 3kyeA1 VAL 31 HA 0.02 0.23 1.15 -0.75 4.13 4.78 3kyeA1 VAL 31 HB 0.02 -0.05 0.12 -0.04 2.12 2.17 3kyeA1 VAL 31 HG13 0.01 0.03 -0.14 -0.04 0.97 0.83 3kyeA1 VAL 31 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.79 3kyeA1 LEU 32 H 0.01 0.64 0.34 -0.55 8.37 8.81 3kyeA1 LEU 32 HA -0.00 0.28 1.14 -0.75 4.35 5.02 3kyeA1 LEU 32 HB2 0.00 0.02 0.01 -0.04 1.64 1.63 3kyeA1 LEU 32 HB3 0.00 -0.17 0.14 -0.04 1.64 1.58 3kyeA1 LEU 32 HG -0.01 0.01 -0.17 -0.04 1.64 1.44 3kyeA1 LEU 32 HD13 -0.01 0.06 -0.09 -0.04 0.93 0.85 3kyeA1 LEU 32 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 3kyeA1 LEU 33 H -0.02 0.83 0.38 -0.55 8.37 9.02 3kyeA1 LEU 33 HA -0.01 0.20 1.21 -0.75 4.35 4.99 3kyeA1 LEU 33 HB2 -0.01 0.09 -0.05 -0.04 1.64 1.62 3kyeA1 LEU 33 HB3 -0.00 -0.03 -0.24 -0.04 1.64 1.32 3kyeA1 LEU 33 HG -0.04 -0.11 -0.03 -0.04 1.64 1.42 3kyeA1 LEU 33 HD13 -0.00 0.07 -0.17 -0.04 0.93 0.78 3kyeA1 LEU 33 HD23 0.01 0.01 -0.22 -0.04 0.89 0.64 3kyeA1 SER 34 H -0.02 0.58 0.29 -0.55 8.46 8.77 3kyeA1 SER 34 HA -0.04 0.41 0.93 -0.75 4.49 5.04 3kyeA1 SER 34 HB2 -0.02 0.05 0.19 -0.04 3.95 4.14 3kyeA1 SER 34 HB3 -0.01 0.10 0.16 -0.04 3.93 4.14 3kyeA1 CYS 35 H -0.07 0.65 0.12 -0.55 8.50 8.66 3kyeA1 CYS 35 HA -0.12 0.09 0.34 -0.75 4.58 4.14 3kyeA1 CYS 35 HB2 -0.02 -0.02 0.02 -0.04 2.97 2.91 3kyeA1 CYS 35 HB3 0.03 0.02 -0.02 -0.04 2.97 2.95 3kyeA1 ASP 36 H -0.00 0.09 -0.24 -0.55 8.40 7.69 3kyeA1 ASP 36 HA 0.03 0.16 0.56 -0.75 4.63 4.63 3kyeA1 ASP 36 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3kyeA1 ASP 36 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 3kyeA1 GLY 37 H 0.00 0.42 -0.86 -0.55 8.43 7.45 3kyeA1 GLY 37 HA2 0.01 0.18 0.09 -0.51 4.01 3.78 3kyeA1 GLY 37 HA3 0.01 0.03 -0.01 -0.51 4.01 3.53 3kyeA1 LEU 38 H -0.01 0.00 -0.11 -0.55 8.37 7.71 3kyeA1 LEU 38 HA -0.01 0.21 1.00 -0.75 4.35 4.80 3kyeA1 LEU 38 HB2 -0.01 -0.08 0.03 -0.04 1.64 1.54 3kyeA1 LEU 38 HB3 -0.01 0.10 -0.01 -0.04 1.64 1.69 3kyeA1 LEU 38 HG -0.00 0.01 -0.21 -0.04 1.64 1.40 3kyeA1 LEU 38 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3kyeA1 LEU 38 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.81 3kyeA1 VAL 39 H -0.01 0.13 0.11 -0.55 8.24 7.92 3kyeA1 VAL 39 HA -0.00 0.13 0.57 -0.75 4.13 4.08 3kyeA1 VAL 39 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 3kyeA1 VAL 39 HG13 0.00 0.01 -0.26 -0.04 0.97 0.68 3kyeA1 VAL 39 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 3kyeA1 LYS 40 H -0.00 0.75 0.49 -0.55 8.42 9.10 3kyeA1 LYS 40 HA 0.00 0.14 0.93 -0.75 4.32 4.64 3kyeA1 LYS 40 HB2 0.00 0.02 -0.04 -0.04 1.87 1.81 3kyeA1 LYS 40 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 3kyeA1 LYS 40 HG2 -0.00 -0.02 -0.11 -0.04 1.46 1.29 3kyeA1 LYS 40 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.29 3kyeA1 LYS 40 HD2 -0.01 -0.03 -0.29 -0.04 1.69 1.32 3kyeA1 LYS 40 HD3 -0.01 0.02 -0.25 -0.04 1.68 1.40 3kyeA1 LYS 40 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 3kyeA1 LYS 40 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 3kyeA1 SER 41 H 0.00 0.33 0.34 -0.55 8.46 8.58 3kyeA1 SER 41 HA 0.01 0.06 0.26 -0.75 4.49 4.07 3kyeA1 SER 41 HB2 0.01 0.00 0.01 -0.04 3.95 3.94 3kyeA1 SER 41 HB3 0.00 0.18 -0.03 -0.04 3.93 4.04 3kyeA1 VAL 42 H 0.02 0.26 0.19 -0.55 8.24 8.16 3kyeA1 VAL 42 HA 0.02 0.29 1.11 -0.75 4.13 4.80 3kyeA1 VAL 42 HB 0.01 0.02 -0.06 -0.04 2.12 2.05 3kyeA1 VAL 42 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.84 3kyeA1 VAL 42 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3kyeA1 HIS 43 H 0.07 0.70 0.38 -0.55 8.41 9.02 3kyeA1 HIS 43 HA -0.03 0.10 0.66 -0.75 4.63 4.61 3kyeA1 HIS 43 HB2 -0.06 0.27 0.19 -0.04 3.26 3.61 3kyeA1 HIS 43 HB3 -0.05 -0.04 0.20 -0.04 3.20 3.26 3kyeA1 HIS 43 HD2 -0.06 -0.03 -0.15 -0.04 6.97 6.69 3kyeA1 HIS 43 HE1 -0.09 -0.04 0.02 -0.04 7.75 7.60 3kyeA1 GLY 44 H -0.48 0.16 0.09 -0.55 8.43 7.65 3kyeA1 GLY 44 HA2 -0.39 -0.01 0.34 -0.51 4.01 3.45 3kyeA1 GLY 44 HA3 -0.24 0.35 0.62 -0.51 4.01 4.22 3kyeA1 LEU 45 H -0.09 0.16 -0.25 -0.55 8.37 7.64 3kyeA1 LEU 45 HA -0.04 0.15 0.81 -0.75 4.35 4.52 3kyeA1 LEU 45 HB2 -0.02 -0.00 -0.09 -0.04 1.64 1.49 3kyeA1 LEU 45 HB3 -0.00 -0.04 -0.13 -0.04 1.64 1.43 3kyeA1 LEU 45 HG -0.02 0.01 -0.36 -0.04 1.64 1.24 3kyeA1 LEU 45 HD13 0.02 0.01 -0.25 -0.04 0.93 0.67 3kyeA1 LEU 45 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 3kyeA1 ASP 46 H -0.02 0.12 0.07 -0.55 8.40 8.02 3kyeA1 ASP 46 HA -0.02 0.17 0.54 -0.75 4.63 4.57 3kyeA1 ASP 46 HB2 -0.00 0.03 0.14 -0.04 2.71 2.83 3kyeA1 ASP 46 HB3 -0.01 0.09 0.13 -0.04 2.70 2.86 3kyeA1 PRO 47 HA -0.01 0.15 0.23 -0.51 4.44 4.31 3kyeA1 PRO 47 HB2 -0.00 0.02 0.01 -0.04 2.28 2.26 3kyeA1 PRO 47 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 3kyeA1 PRO 47 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 3kyeA1 PRO 47 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 3kyeA1 PRO 47 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 3kyeA1 PRO 47 HD3 -0.01 0.15 0.26 -0.04 3.65 4.01 3kyeA1 ASP 48 H 0.01 0.10 -0.16 -0.55 8.40 7.80 3kyeA1 ASP 48 HA -0.02 0.14 0.53 -0.75 4.63 4.53 3kyeA1 ASP 48 HB2 0.05 -0.05 0.03 -0.04 2.71 2.70 3kyeA1 ASP 48 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 3kyeA1 SER 49 H 0.05 0.07 -0.18 -0.55 8.46 7.85 3kyeA1 SER 49 HA 0.18 0.06 0.46 -0.75 4.49 4.43 3kyeA1 SER 49 HB2 0.02 0.06 0.03 -0.04 3.95 4.01 3kyeA1 SER 49 HB3 0.04 0.04 0.02 -0.04 3.93 3.99 3kyeA1 ALA 50 H 0.02 0.38 -0.44 -0.55 8.40 7.81 3kyeA1 ALA 50 HA 0.02 0.05 0.29 -0.75 4.34 3.95 3kyeA1 ALA 50 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 3kyeA1 ASP 51 H -0.02 0.28 -0.25 -0.55 8.40 7.86 3kyeA1 ASP 51 HA -0.04 0.02 0.41 -0.75 4.63 4.27 3kyeA1 ASP 51 HB2 -0.16 0.09 0.16 -0.04 2.71 2.76 3kyeA1 ASP 51 HB3 -0.13 -0.04 0.04 -0.04 2.70 2.54 3kyeA1 HIS 52 H 0.01 0.29 -0.38 -0.55 8.41 7.79 3kyeA1 HIS 52 HA 0.00 0.01 0.33 -0.75 4.63 4.22 3kyeA1 HIS 52 HB2 0.00 0.16 0.17 -0.04 3.26 3.55 3kyeA1 HIS 52 HB3 0.00 -0.08 0.11 -0.04 3.20 3.20 3kyeA1 HIS 52 HD2 -0.00 -0.04 -0.17 -0.04 6.97 6.71 3kyeA1 HIS 52 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 3kyeA1 ALA 54 HA 0.02 -0.13 0.16 -0.75 4.34 3.64 3kyeA1 ALA 54 HB3 -0.00 -0.01 -0.21 -0.04 1.41 1.15 3kyeA1 ALA 55 H 0.02 0.56 -0.78 -0.55 8.40 7.65 3kyeA1 ALA 55 HA 0.02 0.05 0.51 -0.75 4.34 4.17 3kyeA1 ALA 55 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 3kyeA1 LEU 56 H 0.06 0.85 0.31 -0.55 8.37 9.04 3kyeA1 LEU 56 HA 0.04 0.03 0.37 -0.75 4.35 4.03 3kyeA1 LEU 56 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 3kyeA1 LEU 56 HB3 0.03 -0.06 0.01 -0.04 1.64 1.57 3kyeA1 LEU 56 HG 0.07 0.30 0.13 -0.04 1.64 2.10 3kyeA1 LEU 56 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 3kyeA1 LEU 56 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 3kyeA1 ALA 57 H 0.04 0.24 -0.29 -0.55 8.40 7.85 3kyeA1 ALA 57 HA 0.05 -0.00 0.28 -0.75 4.34 3.91 3kyeA1 ALA 57 HB3 0.04 0.04 -0.09 -0.04 1.41 1.36 3kyeA1 SER 58 H 0.05 0.58 -0.30 -0.55 8.46 8.24 3kyeA1 SER 58 HA 0.12 -0.03 0.48 -0.75 4.49 4.31 3kyeA1 SER 58 HB2 0.07 0.23 0.13 -0.04 3.95 4.34 3kyeA1 SER 58 HB3 0.03 -0.00 0.09 -0.04 3.93 4.01 3kyeA1 GLY 59 H 0.06 0.41 -0.43 -0.55 8.43 7.93 3kyeA1 GLY 59 HA2 0.05 0.02 0.46 -0.51 4.01 4.03 3kyeA1 GLY 59 HA3 0.04 0.07 0.33 -0.51 4.01 3.93 3kyeA1 LEU 60 H 0.05 0.56 -0.01 -0.55 8.37 8.42 3kyeA1 LEU 60 HA 0.02 -0.01 0.36 -0.75 4.35 3.97 3kyeA1 LEU 60 HB2 0.06 0.12 0.10 -0.04 1.64 1.88 3kyeA1 LEU 60 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.53 3kyeA1 LEU 60 HG 0.03 0.14 0.03 -0.04 1.64 1.79 3kyeA1 LEU 60 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 3kyeA1 LEU 60 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3kyeA1 TYR 61 H 0.17 0.65 -0.23 -0.55 8.29 8.33 3kyeA1 TYR 61 HA 0.02 -0.03 0.29 -0.75 4.56 4.09 3kyeA1 TYR 61 HB2 0.02 0.01 -0.03 -0.04 3.06 3.02 3kyeA1 TYR 61 HB3 0.02 0.11 0.12 -0.04 2.98 3.19 3kyeA1 TYR 61 HD2 0.02 0.07 -0.13 -0.04 7.15 7.07 3kyeA1 TYR 61 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 3kyeA1 SER 62 H 0.10 0.70 -0.20 -0.55 8.46 8.52 3kyeA1 SER 62 HA -0.17 -0.04 0.34 -0.75 4.49 3.87 3kyeA1 SER 62 HB2 0.08 0.05 0.14 -0.04 3.95 4.17 3kyeA1 SER 62 HB3 0.03 0.15 0.23 -0.04 3.93 4.30 3kyeA1 LEU 63 H -0.03 0.56 -0.18 -0.55 8.37 8.18 3kyeA1 LEU 63 HA -0.03 0.02 0.49 -0.75 4.35 4.08 3kyeA1 LEU 63 HB2 -0.01 0.09 0.13 -0.04 1.64 1.81 3kyeA1 LEU 63 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 3kyeA1 LEU 63 HG -0.00 0.11 0.05 -0.04 1.64 1.76 3kyeA1 LEU 63 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3kyeA1 LEU 63 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 3kyeA1 GLY 64 H -0.07 0.68 -0.02 -0.55 8.43 8.47 3kyeA1 GLY 64 HA2 -0.02 -0.01 0.46 -0.51 4.01 3.93 3kyeA1 GLY 64 HA3 -0.06 0.06 0.31 -0.51 4.01 3.81 3kyeA1 ARG 65 H -0.32 0.76 -0.16 -0.55 8.46 8.19 3kyeA1 ARG 65 HA -0.18 -0.09 0.55 -0.75 4.34 3.87 3kyeA1 ARG 65 HB2 -0.78 0.11 0.09 -0.04 1.90 1.27 3kyeA1 ARG 65 HB3 -0.25 0.13 0.11 -0.04 1.80 1.75 3kyeA1 ARG 65 HG2 -0.10 -0.02 -0.07 -0.04 1.67 1.44 3kyeA1 ARG 65 HG3 -0.15 -0.10 0.07 -0.04 1.67 1.46 3kyeA1 ARG 65 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.16 3kyeA1 ARG 65 HD3 -0.08 0.04 -0.02 -0.04 3.22 3.12 3kyeA1 SER 66 H -0.10 0.58 -0.04 -0.55 8.46 8.36 3kyeA1 SER 66 HA -0.06 -0.00 0.48 -0.75 4.49 4.15 3kyeA1 SER 66 HB2 -0.02 0.18 0.22 -0.04 3.95 4.28 3kyeA1 SER 66 HB3 -0.03 -0.06 0.02 -0.04 3.93 3.82 3kyeA1 ALA 67 H -0.00 0.53 -0.23 -0.55 8.40 8.15 3kyeA1 ALA 67 HA 0.18 -0.01 0.37 -0.75 4.34 4.13 3kyeA1 ALA 67 HB3 0.12 0.04 0.13 -0.04 1.41 1.66 3kyeA1 GLY 68 H -0.01 0.47 -0.16 -0.55 8.43 8.18 3kyeA1 GLY 68 HA2 0.04 -0.05 0.35 -0.51 4.01 3.84 3kyeA1 GLY 68 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 3kyeA1 ILE 69 H -0.05 0.56 -0.07 -0.55 8.25 8.14 3kyeA1 ILE 69 HA -0.04 -0.01 0.33 -0.75 4.18 3.71 3kyeA1 ILE 69 HB -0.07 0.13 0.17 -0.04 1.89 2.08 3kyeA1 ILE 69 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.41 3kyeA1 ILE 69 HG13 -0.04 0.04 0.06 -0.04 1.21 1.24 3kyeA1 ILE 69 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.70 3kyeA1 ILE 69 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 3kyeA1 ARG 70 H -0.17 0.37 -0.25 -0.55 8.46 7.85 3kyeA1 ARG 70 HA -0.27 0.07 0.59 -0.75 4.34 3.98 3kyeA1 ARG 70 HB2 -0.61 0.07 0.15 -0.04 1.90 1.47 3kyeA1 ARG 70 HB3 -1.30 -0.05 -0.02 -0.04 1.80 0.39 3kyeA1 ARG 70 HG2 -0.22 -0.02 -0.05 -0.04 1.67 1.34 3kyeA1 ARG 70 HG3 -0.26 -0.04 -0.00 -0.04 1.67 1.32 3kyeA1 ARG 70 HD2 -0.39 -0.02 0.01 -0.04 3.22 2.78 3kyeA1 ARG 70 HD3 -0.24 0.03 0.05 -0.04 3.22 3.02 3kyeA1 PHE 71 H -0.09 0.63 0.16 -0.55 8.34 8.49 3kyeA1 PHE 71 HA -0.01 0.14 0.87 -0.75 4.62 4.87 3kyeA1 PHE 71 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 3kyeA1 PHE 71 HB3 -0.01 -0.07 0.09 -0.04 3.06 3.03 3kyeA1 PHE 71 HD2 -0.01 0.03 0.03 -0.04 7.28 7.30 3kyeA1 PHE 71 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 3kyeA1 PHE 71 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 3kyeA1 GLY 72 H 0.05 0.47 0.20 -0.55 8.43 8.60 3kyeA1 GLY 72 HA2 0.06 -0.01 0.56 -0.51 4.01 4.10 3kyeA1 GLY 72 HA3 0.04 -0.01 0.39 -0.51 4.01 3.92 3kyeA1 ASP 73 H 0.02 0.05 0.05 -0.55 8.40 7.98 3kyeA1 ASP 73 HA 0.01 0.29 0.72 -0.75 4.63 4.90 3kyeA1 ASP 73 HB2 0.01 -0.03 0.20 -0.04 2.71 2.85 3kyeA1 ASP 73 HB3 0.02 0.12 -0.01 -0.04 2.70 2.79 3kyeA1 GLY 74 H 0.01 0.26 -0.19 -0.55 8.43 7.96 3kyeA1 GLY 74 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 3kyeA1 GLY 74 HA3 0.01 0.18 0.85 -0.51 4.01 4.54 3kyeA1 GLY 75 H 0.02 0.09 -0.11 -0.55 8.43 7.88 3kyeA1 GLY 75 HA2 0.02 0.05 0.43 -0.51 4.01 4.00 3kyeA1 GLY 75 HA3 0.02 0.04 0.29 -0.51 4.01 3.86 3kyeA1 ASP 76 H 0.04 0.08 0.13 -0.55 8.40 8.09 3kyeA1 ASP 76 HA 0.03 0.12 0.51 -0.75 4.63 4.53 3kyeA1 ASP 76 HB2 0.06 -0.03 0.10 -0.04 2.71 2.80 3kyeA1 ASP 76 HB3 0.08 0.08 0.04 -0.04 2.70 2.86 3kyeA1 VAL 77 H 0.01 0.07 0.12 -0.55 8.24 7.89 3kyeA1 VAL 77 HA 0.03 0.05 0.48 -0.75 4.13 3.93 3kyeA1 VAL 77 HB -0.04 0.16 -0.13 -0.04 2.12 2.07 3kyeA1 VAL 77 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.77 3kyeA1 VAL 77 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 3kyeA1 ARG 78 H 0.05 0.08 0.22 -0.55 8.46 8.26 3kyeA1 ARG 78 HA 0.07 0.19 0.81 -0.75 4.34 4.65 3kyeA1 ARG 78 HB2 0.05 -0.02 0.15 -0.04 1.90 2.04 3kyeA1 ARG 78 HB3 0.05 0.04 0.10 -0.04 1.80 1.94 3kyeA1 ARG 78 HG2 0.04 0.04 -0.05 -0.04 1.67 1.66 3kyeA1 ARG 78 HG3 0.04 0.01 0.06 -0.04 1.67 1.74 3kyeA1 ARG 78 HD2 0.03 -0.02 0.00 -0.04 3.22 3.20 3kyeA1 ARG 78 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 3kyeA1 GLN 79 H 0.06 0.12 0.17 -0.55 8.47 8.28 3kyeA1 GLN 79 HA 0.10 0.28 0.82 -0.75 4.36 4.81 3kyeA1 GLN 79 HB2 0.09 0.12 -0.30 -0.04 2.15 2.03 3kyeA1 GLN 79 HB3 0.09 -0.08 -0.09 -0.04 2.02 1.90 3kyeA1 GLN 79 HG2 0.13 -0.08 -0.31 -0.04 2.40 2.10 3kyeA1 GLN 79 HG3 0.15 0.09 -0.16 -0.04 2.39 2.44 3kyeA1 GLN 79 HE21 0.11 0.06 -0.09 -0.04 6.97 7.00 3kyeA1 GLN 79 HE22 0.14 0.02 -0.14 -0.04 7.69 7.67 3kyeA1 VAL 80 H 0.08 0.69 0.32 -0.55 8.24 8.79 3kyeA1 VAL 80 HA 0.02 0.17 0.89 -0.75 4.13 4.45 3kyeA1 VAL 80 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 3kyeA1 VAL 80 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.81 3kyeA1 VAL 80 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 3kyeA1 VAL 81 H -0.05 0.22 0.12 -0.55 8.24 7.98 3kyeA1 VAL 81 HA -0.26 0.36 1.16 -0.75 4.13 4.63 3kyeA1 VAL 81 HB -0.14 -0.03 0.08 -0.04 2.12 1.99 3kyeA1 VAL 81 HG13 -0.63 -0.00 -0.20 -0.04 0.97 0.09 3kyeA1 VAL 81 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 3kyeA1 VAL 82 H -0.19 0.80 0.33 -0.55 8.24 8.62 3kyeA1 VAL 82 HA -0.08 0.17 0.95 -0.75 4.13 4.41 3kyeA1 VAL 82 HB -0.07 -0.09 0.17 -0.04 2.12 2.09 3kyeA1 VAL 82 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 3kyeA1 VAL 82 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 3kyeA1 GLU 83 H -0.08 0.21 0.08 -0.55 8.60 8.27 3kyeA1 GLU 83 HA -0.09 0.19 1.09 -0.75 4.29 4.73 3kyeA1 GLU 83 HB2 -0.09 -0.03 -0.01 -0.04 2.09 1.93 3kyeA1 GLU 83 HB3 -0.05 -0.03 0.15 -0.04 1.99 2.01 3kyeA1 GLU 83 HG2 -0.04 0.23 -0.14 -0.04 2.34 2.36 3kyeA1 GLU 83 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 3kyeA1 LEU 84 H -0.04 0.69 0.32 -0.55 8.37 8.80 3kyeA1 LEU 84 HA -0.02 0.16 0.74 -0.75 4.35 4.47 3kyeA1 LEU 84 HB2 -0.02 -0.05 0.06 -0.04 1.64 1.59 3kyeA1 LEU 84 HB3 -0.02 -0.12 0.15 -0.04 1.64 1.61 3kyeA1 LEU 84 HG -0.03 -0.01 -0.29 -0.04 1.64 1.26 3kyeA1 LEU 84 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 3kyeA1 LEU 84 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.76 3kyeA1 ASP 85 H -0.01 0.11 0.15 -0.55 8.40 8.10 3kyeA1 ASP 85 HA -0.01 0.10 0.37 -0.75 4.63 4.34 3kyeA1 ASP 85 HB2 -0.01 -0.08 0.16 -0.04 2.71 2.74 3kyeA1 ASP 85 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.70 3kyeA1 SER 86 H -0.01 -0.01 -0.08 -0.55 8.46 7.82 3kyeA1 SER 86 HA -0.01 0.30 0.97 -0.75 4.49 5.00 3kyeA1 SER 86 HB2 -0.00 -0.02 0.18 -0.04 3.95 4.07 3kyeA1 SER 86 HB3 -0.00 0.06 -0.00 -0.04 3.93 3.94 3kyeA1 THR 87 H -0.01 0.15 -0.08 -0.55 8.28 7.80 3kyeA1 THR 87 HA 0.02 0.06 0.89 -0.75 4.39 4.60 3kyeA1 THR 87 HB 0.03 0.18 0.17 -0.04 4.32 4.65 3kyeA1 THR 87 HG23 0.02 -0.04 -0.19 -0.04 1.22 0.97 3kyeA1 LEU 88 H 0.05 0.79 0.36 -0.55 8.37 9.02 3kyeA1 LEU 88 HA -0.08 0.25 1.06 -0.75 4.35 4.83 3kyeA1 LEU 88 HB2 0.21 -0.02 -0.06 -0.04 1.64 1.73 3kyeA1 LEU 88 HB3 -0.33 0.04 -0.06 -0.04 1.64 1.24 3kyeA1 LEU 88 HG 0.02 -0.14 -0.70 -0.04 1.64 0.77 3kyeA1 LEU 88 HD13 0.19 0.03 -0.23 -0.04 0.93 0.88 3kyeA1 LEU 88 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.70 3kyeA1 LEU 89 H -0.14 0.62 0.35 -0.55 8.37 8.64 3kyeA1 LEU 89 HA 0.06 0.34 1.07 -0.75 4.35 5.06 3kyeA1 LEU 89 HB2 0.00 -0.03 0.01 -0.04 1.64 1.59 3kyeA1 LEU 89 HB3 -0.04 -0.07 0.18 -0.04 1.64 1.66 3kyeA1 LEU 89 HG 0.01 -0.01 -0.32 -0.04 1.64 1.27 3kyeA1 LEU 89 HD13 0.05 0.05 -0.13 -0.04 0.93 0.86 3kyeA1 LEU 89 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.71 3kyeA1 PHE 90 H 0.28 0.77 0.33 -0.55 8.34 9.16 3kyeA1 PHE 90 HA 0.02 0.16 0.98 -0.75 4.62 5.03 3kyeA1 PHE 90 HB2 0.02 -0.01 0.12 -0.04 3.15 3.23 3kyeA1 PHE 90 HB3 0.02 0.05 -0.07 -0.04 3.06 3.01 3kyeA1 PHE 90 HD2 0.02 0.06 -0.16 -0.04 7.28 7.15 3kyeA1 PHE 90 HE2 0.02 -0.01 -0.16 -0.04 7.38 7.19 3kyeA1 PHE 90 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.13 3kyeA1 VAL 91 H 0.09 0.69 0.30 -0.55 8.24 8.78 3kyeA1 VAL 91 HA 0.09 0.34 1.11 -0.75 4.13 4.92 3kyeA1 VAL 91 HB 0.08 -0.10 0.16 -0.04 2.12 2.22 3kyeA1 VAL 91 HG13 0.08 0.02 -0.20 -0.04 0.97 0.84 3kyeA1 VAL 91 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.77 3kyeA1 SER 92 H 0.06 0.80 0.31 -0.55 8.46 9.08 3kyeA1 SER 92 HA 0.09 0.17 1.10 -0.75 4.49 5.09 3kyeA1 SER 92 HB2 0.03 -0.06 0.06 -0.04 3.95 3.94 3kyeA1 SER 92 HB3 0.04 0.15 0.02 -0.04 3.93 4.09 3kyeA1 THR 93 H 0.09 0.50 0.16 -0.55 8.28 8.48 3kyeA1 THR 93 HA -0.04 0.03 0.75 -0.75 4.39 4.38 3kyeA1 THR 93 HB 0.08 0.06 0.22 -0.04 4.32 4.63 3kyeA1 THR 93 HG23 0.07 -0.06 -0.01 -0.04 1.22 1.19 3kyeA1 ALA 94 H -0.07 0.58 0.33 -0.55 8.40 8.69 3kyeA1 ALA 94 HA -0.01 0.20 0.85 -0.75 4.34 4.63 3kyeA1 ALA 94 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.22 3kyeA1 GLY 95 H -0.03 -0.01 0.00 -0.55 8.43 7.85 3kyeA1 GLY 95 HA2 0.00 -0.06 0.36 -0.51 4.01 3.80 3kyeA1 GLY 95 HA3 0.00 0.19 0.57 -0.51 4.01 4.25 3kyeA1 SER 96 H 0.00 0.10 0.15 -0.55 8.46 8.17 3kyeA1 SER 96 HA -0.00 -0.00 0.34 -0.75 4.49 4.08 3kyeA1 SER 96 HB2 -0.01 0.23 -0.24 -0.04 3.95 3.89 3kyeA1 SER 96 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 3kyeA1 GLY 97 H -0.02 -0.01 -0.15 -0.55 8.43 7.71 3kyeA1 GLY 97 HA2 -0.05 -0.04 0.28 -0.51 4.01 3.69 3kyeA1 GLY 97 HA3 -0.02 0.05 0.49 -0.51 4.01 4.02 3kyeA1 THR 98 H -0.10 0.21 -0.23 -0.55 8.28 7.61 3kyeA1 THR 98 HA -0.09 0.31 1.07 -0.75 4.39 4.93 3kyeA1 THR 98 HB -0.04 0.19 -0.09 -0.04 4.32 4.34 3kyeA1 THR 98 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.00 3kyeA1 CYS 99 H -0.09 0.73 0.31 -0.55 8.50 8.90 3kyeA1 CYS 99 HA -0.09 0.17 0.82 -0.75 4.58 4.72 3kyeA1 CYS 99 HB2 -0.08 -0.03 -0.12 -0.04 2.97 2.69 3kyeA1 CYS 99 HB3 -0.04 0.02 -0.13 -0.04 2.97 2.78 3kyeA1 LEU 100 H -0.00 0.63 0.27 -0.55 8.37 8.72 3kyeA1 LEU 100 HA 0.00 0.28 1.06 -0.75 4.35 4.94 3kyeA1 LEU 100 HB2 -0.00 0.01 -0.05 -0.04 1.64 1.56 3kyeA1 LEU 100 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 3kyeA1 LEU 100 HG 0.02 -0.03 -0.40 -0.04 1.64 1.18 3kyeA1 LEU 100 HD13 0.00 0.04 -0.18 -0.04 0.93 0.75 3kyeA1 LEU 100 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.65 3kyeA1 ALA 101 H 0.02 0.84 0.34 -0.55 8.40 9.06 3kyeA1 ALA 101 HA 0.07 0.33 1.12 -0.75 4.34 5.11 3kyeA1 ALA 101 HB3 0.04 -0.03 0.01 -0.04 1.41 1.38 3kyeA1 VAL 102 H 0.13 0.76 0.40 -0.55 8.24 8.97 3kyeA1 VAL 102 HA 0.06 0.27 1.21 -0.75 4.13 4.92 3kyeA1 VAL 102 HB 0.09 -0.05 0.09 -0.04 2.12 2.20 3kyeA1 VAL 102 HG13 0.04 0.03 -0.07 -0.04 0.97 0.93 3kyeA1 VAL 102 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.72 3kyeA1 LEU 103 H 0.06 0.45 0.32 -0.55 8.37 8.65 3kyeA1 LEU 103 HA 0.10 0.32 1.17 -0.75 4.35 5.19 3kyeA1 LEU 103 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 3kyeA1 LEU 103 HB3 0.04 -0.01 0.03 -0.04 1.64 1.67 3kyeA1 LEU 103 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 3kyeA1 LEU 103 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 3kyeA1 LEU 103 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 3kyeA1 ALA 104 H 0.10 0.55 0.42 -0.55 8.40 8.93 3kyeA1 ALA 104 HA 0.08 0.12 0.93 -0.75 4.34 4.72 3kyeA1 ALA 104 HB3 0.14 0.03 -0.09 -0.04 1.41 1.45 3kyeA1 GLY 105 H 0.10 0.69 0.35 -0.55 8.43 9.02 3kyeA1 GLY 105 HA2 0.04 0.15 0.97 -0.51 4.01 4.67 3kyeA1 GLY 105 HA3 0.05 0.02 0.47 -0.51 4.01 4.05 3kyeA1 ARG 106 H 0.00 0.59 0.15 -0.55 8.46 8.65 3kyeA1 ARG 106 HA 0.03 0.09 0.19 -0.75 4.34 3.89 3kyeA1 ARG 106 HB2 -0.01 0.03 -0.05 -0.04 1.90 1.83 3kyeA1 ARG 106 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 3kyeA1 ARG 106 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.45 3kyeA1 ARG 106 HG3 0.00 -0.15 -0.49 -0.04 1.67 0.99 3kyeA1 ARG 106 HD2 -0.01 0.29 -0.09 -0.04 3.22 3.36 3kyeA1 ARG 106 HD3 -0.01 0.12 -0.19 -0.04 3.22 3.11 3kyeA1 GLU 107 H -0.09 -0.01 -0.71 -0.55 8.60 7.24 3kyeA1 GLU 107 HA -0.15 0.12 0.53 -0.75 4.29 4.04 3kyeA1 GLU 107 HB2 -0.86 0.00 -0.07 -0.04 2.09 1.12 3kyeA1 GLU 107 HB3 -0.58 -0.00 0.06 -0.04 1.99 1.43 3kyeA1 GLU 107 HG2 -0.17 0.01 0.00 -0.04 2.34 2.14 3kyeA1 GLU 107 HG3 -0.13 0.02 -0.07 -0.04 2.34 2.13 3kyeA1 ALA 108 H -0.01 0.40 -0.25 -0.55 8.40 8.00 3kyeA1 ALA 108 HA 0.12 0.09 0.37 -0.75 4.34 4.17 3kyeA1 ALA 108 HB3 0.09 -0.01 -0.04 -0.04 1.41 1.42 3kyeA1 ASP 109 H 0.07 0.21 0.13 -0.55 8.40 8.26 3kyeA1 ASP 109 HA 0.02 0.12 0.60 -0.75 4.63 4.62 3kyeA1 ASP 109 HB2 0.04 0.11 0.14 -0.04 2.71 2.96 3kyeA1 ASP 109 HB3 0.03 0.02 0.25 -0.04 2.70 2.96 3kyeA1 ALA 110 H 0.03 0.28 0.18 -0.55 8.40 8.34 3kyeA1 ALA 110 HA -0.02 0.07 0.10 -0.75 4.34 3.73 3kyeA1 ALA 110 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 3kyeA1 ALA 111 H 0.01 0.05 -0.26 -0.55 8.40 7.66 3kyeA1 ALA 111 HA 0.02 0.13 0.54 -0.75 4.34 4.28 3kyeA1 ALA 111 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 3kyeA1 VAL 112 H 0.01 0.14 -0.08 -0.55 8.24 7.77 3kyeA1 VAL 112 HA 0.06 0.09 0.45 -0.75 4.13 3.97 3kyeA1 VAL 112 HB 0.01 0.05 0.16 -0.04 2.12 2.30 3kyeA1 VAL 112 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 3kyeA1 VAL 112 HG23 0.01 -0.02 0.07 -0.04 0.95 0.96 3kyeA1 LEU 113 H -0.03 0.50 -0.05 -0.55 8.37 8.24 3kyeA1 LEU 113 HA -0.08 0.07 0.26 -0.75 4.35 3.85 3kyeA1 LEU 113 HB2 -0.10 -0.00 -0.07 -0.04 1.64 1.42 3kyeA1 LEU 113 HB3 -0.22 -0.03 -0.12 -0.04 1.64 1.22 3kyeA1 LEU 113 HG -0.22 0.03 -0.08 -0.04 1.64 1.33 3kyeA1 LEU 113 HD13 -0.17 -0.01 -0.19 -0.04 0.93 0.52 3kyeA1 LEU 113 HD23 -0.94 0.00 -0.34 -0.04 0.89 -0.43 3kyeA1 GLY 114 H -0.07 0.30 -0.42 -0.55 8.43 7.69 3kyeA1 GLY 114 HA2 -0.10 0.00 0.37 -0.51 4.01 3.78 3kyeA1 GLY 114 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 3kyeA1 TYR 115 H 0.12 0.27 -0.27 -0.55 8.29 7.85 3kyeA1 TYR 115 HA -0.02 -0.01 0.45 -0.75 4.56 4.23 3kyeA1 TYR 115 HB2 -0.01 -0.07 0.11 -0.04 3.06 3.05 3kyeA1 TYR 115 HB3 -0.02 0.05 0.21 -0.04 2.98 3.18 3kyeA1 TYR 115 HD2 -0.01 0.00 -0.06 -0.04 7.15 7.04 3kyeA1 TYR 115 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 3kyeA1 GLU 116 H 0.05 0.71 -0.05 -0.55 8.60 8.77 3kyeA1 GLU 116 HA -0.21 -0.01 0.22 -0.75 4.29 3.54 3kyeA1 GLU 116 HB2 -0.03 0.04 0.06 -0.04 2.09 2.11 3kyeA1 GLU 116 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.93 3kyeA1 GLU 116 HG2 0.15 0.07 -0.00 -0.04 2.34 2.52 3kyeA1 GLU 116 HG3 0.04 -0.03 -0.14 -0.04 2.34 2.16 3kyeA1 ALA 118 HA -0.05 -0.11 0.18 -0.75 4.34 3.61 3kyeA1 ALA 118 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 3kyeA1 LEU 120 HA -0.03 -0.09 0.35 -0.75 4.35 3.82 3kyeA1 LEU 120 HB2 -0.05 0.16 0.11 -0.04 1.64 1.82 3kyeA1 LEU 120 HB3 -0.04 -0.03 -0.09 -0.04 1.64 1.44 3kyeA1 LEU 120 HG -0.01 -0.05 -0.24 -0.04 1.64 1.30 3kyeA1 LEU 120 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 3kyeA1 LEU 120 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 3kyeA1 VAL 121 H -0.04 0.34 -0.79 -0.55 8.24 7.20 3kyeA1 VAL 121 HA -0.01 -0.02 0.35 -0.75 4.13 3.70 3kyeA1 VAL 121 HB -0.02 0.19 0.08 -0.04 2.12 2.32 3kyeA1 VAL 121 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3kyeA1 VAL 121 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3kyeA1 LYS 122 H -0.03 0.47 0.25 -0.55 8.42 8.56 3kyeA1 LYS 122 HA -0.00 0.09 0.68 -0.75 4.32 4.34 3kyeA1 LYS 122 HB2 -0.03 0.03 0.04 -0.04 1.87 1.87 3kyeA1 LYS 122 HB3 -0.01 -0.07 0.04 -0.04 1.79 1.72 3kyeA1 LYS 122 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 3kyeA1 LYS 122 HG3 -0.03 0.33 0.14 -0.04 1.46 1.86 3kyeA1 LYS 122 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 3kyeA1 LYS 122 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 3kyeA1 LYS 122 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3kyeA1 LYS 122 HE3 -0.02 0.07 0.04 -0.04 2.99 3.03 3kyeA1 SER 123 H -0.01 0.16 -0.26 -0.55 8.46 7.81 3kyeA1 SER 123 HA 0.04 0.00 0.28 -0.75 4.49 4.05 3kyeA1 SER 123 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3kyeA1 SER 123 HB3 0.03 0.14 0.11 -0.04 3.93 4.17 3kyeA1 VAL 124 H 0.04 0.54 -0.24 -0.55 8.24 8.03 3kyeA1 VAL 124 HA 0.20 0.01 0.36 -0.75 4.13 3.95 3kyeA1 VAL 124 HB 0.07 -0.09 -0.02 -0.04 2.12 2.04 3kyeA1 VAL 124 HG13 0.02 0.06 -0.03 -0.04 0.97 0.98 3kyeA1 VAL 124 HG23 0.03 0.04 -0.11 -0.04 0.95 0.86 3kyeA1 ARG 125 H 0.04 0.34 -0.53 -0.55 8.46 7.75 3kyeA1 ARG 125 HA 0.03 0.01 0.15 -0.75 4.34 3.77 3kyeA1 ARG 125 HB2 0.01 0.11 0.18 -0.04 1.90 2.16 3kyeA1 ARG 125 HB3 0.01 0.14 0.14 -0.04 1.80 2.04 3kyeA1 ARG 125 HG2 -0.01 -0.05 -0.17 -0.04 1.67 1.40 3kyeA1 ARG 125 HG3 0.00 -0.04 0.04 -0.04 1.67 1.64 3kyeA1 ARG 125 HD2 0.00 0.07 0.05 -0.04 3.22 3.30 3kyeA1 ARG 125 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.13 3kyeA1 PRO 126 HA -0.07 0.04 0.49 -0.51 4.44 4.38 3kyeA1 PRO 126 HB2 -0.38 0.02 -0.07 -0.04 2.28 1.81 3kyeA1 PRO 126 HB3 -0.16 -0.04 0.06 -0.04 2.02 1.83 3kyeA1 PRO 126 HG2 -0.07 0.06 0.03 -0.04 2.03 2.00 3kyeA1 PRO 126 HG3 -0.06 -0.03 0.03 -0.04 2.03 1.93 3kyeA1 PRO 126 HD2 0.05 0.34 -0.42 -0.04 3.68 3.61 3kyeA1 PRO 126 HD3 0.01 0.20 -0.00 -0.04 3.65 3.81 3kyeA1 TYR 127 H 0.11 0.44 -0.16 -0.55 8.29 8.12 3kyeA1 TYR 127 HA -0.00 0.04 0.62 -0.75 4.56 4.46 3kyeA1 TYR 127 HB2 0.01 0.12 0.04 -0.04 3.06 3.19 3kyeA1 TYR 127 HB3 0.01 -0.07 0.12 -0.04 2.98 3.00 3kyeA1 TYR 127 HD2 0.00 0.06 0.03 -0.04 7.15 7.21 3kyeA1 TYR 127 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 3kyeA1 LEU 128 H 0.05 0.40 -0.62 -0.55 8.37 7.66 3kyeA1 LEU 128 HA 0.05 0.17 0.74 -0.75 4.35 4.56 3kyeA1 LEU 128 HB2 0.03 0.15 0.03 -0.04 1.64 1.81 3kyeA1 LEU 128 HB3 0.02 -0.06 0.01 -0.04 1.64 1.57 3kyeA1 LEU 128 HG 0.07 0.10 -0.30 -0.04 1.64 1.47 3kyeA1 LEU 128 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 3kyeA1 LEU 128 HD23 0.04 0.01 -0.17 -0.04 0.89 0.74