============================================================================= 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. PHE 3 1.000 15.169 -46.383 -47.841 -99.200 -91.000 TYR 12 0.840 14.404 -54.094 -53.765 -99.200 -91.000 TRP 13 1.040 14.436 -59.095 -52.407 -99.200 -91.000 TRP6 13 1.020 16.547 -58.031 -52.521 -99.200 -91.000 HIS 16 0.900 14.991 -53.009 -57.278 -99.200 -91.000 PHE 24 1.000 28.740 -56.781 -62.002 -99.200 -91.000 TRP 28 1.040 32.211 -57.763 -68.066 -99.200 -91.000 TRP6 28 1.020 33.066 -58.937 -66.188 -99.200 -91.000 PHE 30 1.000 31.637 -47.102 -70.637 -99.200 -91.000 TYR 37 0.840 40.758 -49.216 -72.790 -99.200 -91.000 PHE 40 1.000 34.899 -41.798 -69.681 -99.200 -91.000 TYR 48 0.840 49.697 -45.826 -70.974 -99.200 -91.000 TYR 49 0.840 56.125 -44.018 -73.169 -99.200 -91.000 PHE 63 1.000 43.987 -19.520 -75.796 -99.200 -91.000 PHE 72 1.000 51.715 -34.732 -78.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kziE1 ARG 8 HA -0.08 -0.00 0.21 -0.75 4.34 3.71 3kziE1 ARG 8 HB2 -0.07 0.02 0.03 -0.04 1.90 1.84 3kziE1 ARG 8 HB3 -0.11 -0.02 0.06 -0.04 1.80 1.69 3kziE1 ARG 8 HG2 -0.09 -0.06 -0.38 -0.04 1.67 1.11 3kziE1 ARG 8 HG3 -0.05 0.02 -0.10 -0.04 1.67 1.49 3kziE1 ARG 8 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 3kziE1 ARG 8 HD3 -0.06 0.00 -0.03 -0.04 3.22 3.09 3kziE1 PRO 9 HA -0.09 0.00 0.39 -0.51 4.44 4.23 3kziE1 PRO 9 HB2 -0.03 -0.06 0.16 -0.04 2.28 2.31 3kziE1 PRO 9 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3kziE1 PRO 9 HG2 -0.03 0.05 0.09 -0.04 2.03 2.10 3kziE1 PRO 9 HG3 -0.03 0.07 0.12 -0.04 2.03 2.14 3kziE1 PRO 9 HD2 -0.05 0.09 0.11 -0.04 3.68 3.78 3kziE1 PRO 9 HD3 -0.07 0.21 0.17 -0.04 3.65 3.92 3kziE1 PHE 10 H -0.26 0.18 0.16 -0.55 8.34 7.87 3kziE1 PHE 10 HA -0.08 0.10 0.41 -0.75 4.62 4.29 3kziE1 PHE 10 HB2 -0.05 -0.06 0.13 -0.04 3.15 3.14 3kziE1 PHE 10 HB3 -0.08 0.03 -0.00 -0.04 3.06 2.97 3kziE1 PHE 10 HD2 -0.06 -0.03 0.06 -0.04 7.28 7.21 3kziE1 PHE 10 HE2 -0.03 0.01 0.02 -0.04 7.38 7.34 3kziE1 PHE 10 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 3kziE1 SER 11 H 0.10 0.05 -0.29 -0.55 8.46 7.77 3kziE1 SER 11 HA 0.02 0.03 0.33 -0.75 4.49 4.12 3kziE1 SER 11 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 3kziE1 SER 11 HB3 0.02 0.04 0.00 -0.04 3.93 3.95 3kziE1 ASP 12 H -0.01 0.47 -0.05 -0.55 8.40 8.26 3kziE1 ASP 12 HA -0.01 0.02 0.39 -0.75 4.63 4.28 3kziE1 ASP 12 HB2 -0.04 0.11 -0.00 -0.04 2.71 2.74 3kziE1 ASP 12 HB3 -0.02 -0.04 -0.05 -0.04 2.70 2.54 3kziE1 ILE 13 H -0.07 0.31 -0.21 -0.55 8.25 7.73 3kziE1 ILE 13 HA -0.08 -0.03 0.46 -0.75 4.18 3.77 3kziE1 ILE 13 HB -0.12 0.06 0.12 -0.04 1.89 1.91 3kziE1 ILE 13 HG12 -0.07 -0.08 -0.04 -0.04 1.49 1.26 3kziE1 ILE 13 HG13 -0.10 0.07 -0.15 -0.04 1.21 0.98 3kziE1 ILE 13 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3kziE1 ILE 13 HD13 -0.15 0.00 0.02 -0.04 0.88 0.71 3kziE1 ILE 14 H -0.19 0.70 0.00 -0.55 8.25 8.21 3kziE1 ILE 14 HA -1.11 0.01 0.39 -0.75 4.18 2.71 3kziE1 ILE 14 HB -0.10 0.08 0.01 -0.04 1.89 1.84 3kziE1 ILE 14 HG12 -0.14 0.06 0.01 -0.04 1.49 1.38 3kziE1 ILE 14 HG13 -0.14 -0.04 -0.03 -0.04 1.21 0.96 3kziE1 ILE 14 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 3kziE1 ILE 14 HD13 -0.63 -0.01 -0.03 -0.04 0.88 0.17 3kziE1 THR 15 H -0.11 0.17 -0.83 -0.55 8.28 6.97 3kziE1 THR 15 HA 0.24 0.15 0.85 -0.75 4.39 4.87 3kziE1 THR 15 HB 0.03 0.12 0.09 -0.04 4.32 4.52 3kziE1 THR 15 HG23 0.08 -0.04 0.00 -0.04 1.22 1.22 3kziE1 SER 16 H -0.06 0.29 0.09 -0.55 8.46 8.24 3kziE1 SER 16 HA 0.06 0.02 0.51 -0.75 4.49 4.32 3kziE1 SER 16 HB2 0.03 -0.11 0.13 -0.04 3.95 3.96 3kziE1 SER 16 HB3 0.00 0.17 0.19 -0.04 3.93 4.25 3kziE1 VAL 17 H 0.11 0.19 0.25 -0.55 8.24 8.24 3kziE1 VAL 17 HA 0.34 0.11 0.36 -0.75 4.13 4.19 3kziE1 VAL 17 HB 0.10 -0.02 0.08 -0.04 2.12 2.24 3kziE1 VAL 17 HG13 0.13 0.01 0.03 -0.04 0.97 1.09 3kziE1 VAL 17 HG23 0.12 0.03 0.11 -0.04 0.95 1.17 3kziE1 ARG 18 H 0.08 0.03 -0.37 -0.55 8.46 7.65 3kziE1 ARG 18 HA 0.06 0.10 0.40 -0.75 4.34 4.14 3kziE1 ARG 18 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 3kziE1 ARG 18 HB3 0.04 0.02 0.03 -0.04 1.80 1.85 3kziE1 ARG 18 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 3kziE1 ARG 18 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 3kziE1 ARG 18 HD2 0.01 -0.00 -0.17 -0.04 3.22 3.01 3kziE1 ARG 18 HD3 0.00 0.02 -0.05 -0.04 3.22 3.16 3kziE1 TYR 19 H 0.09 0.14 -0.14 -0.55 8.29 7.82 3kziE1 TYR 19 HA -0.02 -0.02 0.32 -0.75 4.56 4.09 3kziE1 TYR 19 HB2 -0.26 0.00 0.20 -0.04 3.06 2.96 3kziE1 TYR 19 HB3 -0.56 0.24 0.16 -0.04 2.98 2.78 3kziE1 TYR 19 HD2 -1.29 -0.01 -0.15 -0.04 7.15 5.66 3kziE1 TYR 19 HE2 -1.11 -0.00 -0.06 -0.04 6.85 5.63 3kziE1 TRP 20 H 0.08 0.39 -0.16 -0.55 7.97 7.72 3kziE1 TRP 20 HA 0.13 -0.02 0.44 -0.75 4.62 4.42 3kziE1 TRP 20 HB2 0.10 0.07 0.07 -0.04 3.23 3.43 3kziE1 TRP 20 HB3 0.09 -0.02 0.01 -0.04 3.23 3.27 3kziE1 TRP 20 HD1 0.10 -0.01 -0.19 -0.04 7.22 7.08 3kziE1 TRP 20 HE1 0.02 0.17 0.00 -0.04 10.20 10.35 3kziE1 TRP 20 HE3 0.19 -0.08 -0.03 -0.04 7.59 7.63 3kziE1 TRP 20 HZ2 -0.05 0.11 0.08 -0.04 7.44 7.53 3kziE1 TRP 20 HZ3 0.20 -0.03 -0.04 -0.04 7.13 7.22 3kziE1 TRP 20 HH2 0.04 -0.03 -0.00 -0.04 7.19 7.16 3kziE1 VAL 21 H 0.20 0.56 -0.22 -0.55 8.24 8.23 3kziE1 VAL 21 HA 0.11 -0.02 0.36 -0.75 4.13 3.82 3kziE1 VAL 21 HB 0.06 0.18 0.24 -0.04 2.12 2.55 3kziE1 VAL 21 HG13 0.03 -0.03 -0.04 -0.04 0.97 0.88 3kziE1 VAL 21 HG23 0.10 0.08 0.08 -0.04 0.95 1.16 3kziE1 ILE 22 H -0.01 0.40 -0.47 -0.55 8.25 7.62 3kziE1 ILE 22 HA -0.09 0.09 0.67 -0.75 4.18 4.09 3kziE1 ILE 22 HB -0.29 0.07 0.20 -0.04 1.89 1.84 3kziE1 ILE 22 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.29 3kziE1 ILE 22 HG13 -0.04 0.46 0.02 -0.04 1.21 1.61 3kziE1 ILE 22 HG23 -0.27 -0.03 -0.02 -0.04 0.93 0.57 3kziE1 ILE 22 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.65 3kziE1 HIS 23 H -0.13 0.79 0.26 -0.55 8.41 8.79 3kziE1 HIS 23 HA -0.10 -0.08 0.58 -0.75 4.63 4.28 3kziE1 HIS 23 HB2 -0.42 0.10 0.08 -0.04 3.26 2.98 3kziE1 HIS 23 HB3 -0.07 -0.06 0.10 -0.04 3.20 3.13 3kziE1 HIS 23 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.82 3kziE1 HIS 23 HE1 -0.35 -0.01 0.01 -0.04 7.75 7.36 3kziE1 SER 24 H 0.15 0.80 -0.12 -0.55 8.46 8.75 3kziE1 SER 24 HA 0.16 0.00 0.43 -0.75 4.49 4.34 3kziE1 SER 24 HB2 0.08 -0.06 0.06 -0.04 3.95 3.99 3kziE1 SER 24 HB3 0.19 0.01 0.08 -0.04 3.93 4.16 3kziE1 ILE 25 H 0.01 0.23 -0.51 -0.55 8.25 7.43 3kziE1 ILE 25 HA 0.01 0.11 0.62 -0.75 4.18 4.17 3kziE1 ILE 25 HB -0.05 0.12 0.21 -0.04 1.89 2.12 3kziE1 ILE 25 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.38 3kziE1 ILE 25 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.12 3kziE1 ILE 25 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3kziE1 ILE 25 HD13 -0.02 -0.02 0.16 -0.04 0.88 0.95 3kziE1 THR 26 H -0.08 0.44 0.21 -0.55 8.28 8.30 3kziE1 THR 26 HA -0.03 0.04 0.38 -0.75 4.39 4.02 3kziE1 THR 26 HB -0.10 -0.02 0.02 -0.04 4.32 4.18 3kziE1 THR 26 HG23 -0.24 0.11 0.01 -0.04 1.22 1.07 3kziE1 ILE 27 H 0.08 0.52 0.06 -0.55 8.25 8.37 3kziE1 ILE 27 HA 0.12 -0.03 0.42 -0.75 4.18 3.94 3kziE1 ILE 27 HB 0.15 0.22 0.16 -0.04 1.89 2.38 3kziE1 ILE 27 HG12 0.18 -0.05 0.05 -0.04 1.49 1.63 3kziE1 ILE 27 HG13 0.23 -0.03 0.13 -0.04 1.21 1.50 3kziE1 ILE 27 HG23 0.15 -0.02 -0.12 -0.04 0.93 0.89 3kziE1 ILE 27 HD13 0.25 -0.00 -0.01 -0.04 0.88 1.08 3kziE1 PRO 28 HA 0.07 -0.04 0.41 -0.51 4.44 4.38 3kziE1 PRO 28 HB2 0.01 0.13 0.02 -0.04 2.28 2.40 3kziE1 PRO 28 HB3 -0.03 -0.04 0.10 -0.04 2.02 2.01 3kziE1 PRO 28 HG2 0.01 0.18 0.12 -0.04 2.03 2.30 3kziE1 PRO 28 HG3 -0.01 -0.06 0.07 -0.04 2.03 1.99 3kziE1 PRO 28 HD2 0.06 0.27 -0.37 -0.04 3.68 3.59 3kziE1 PRO 28 HD3 0.09 0.05 0.10 -0.04 3.65 3.86 3kziE1 ALA 29 H 0.05 0.35 -0.70 -0.55 8.40 7.55 3kziE1 ALA 29 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 3kziE1 ALA 29 HB3 0.02 0.11 0.15 -0.04 1.41 1.66 3kziE1 LEU 30 H 0.08 0.57 0.12 -0.55 8.37 8.59 3kziE1 LEU 30 HA 0.05 -0.03 0.40 -0.75 4.35 4.03 3kziE1 LEU 30 HB2 0.10 0.14 0.20 -0.04 1.64 2.04 3kziE1 LEU 30 HB3 0.07 -0.06 0.03 -0.04 1.64 1.63 3kziE1 LEU 30 HG 0.04 0.10 0.09 -0.04 1.64 1.83 3kziE1 LEU 30 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 3kziE1 LEU 30 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 3kziE1 PHE 31 H 0.26 0.52 -0.22 -0.55 8.34 8.35 3kziE1 PHE 31 HA 0.11 -0.03 0.40 -0.75 4.62 4.35 3kziE1 PHE 31 HB2 0.08 0.03 0.08 -0.04 3.15 3.31 3kziE1 PHE 31 HB3 0.07 0.10 0.21 -0.04 3.06 3.39 3kziE1 PHE 31 HD2 0.12 0.02 -0.16 -0.04 7.28 7.22 3kziE1 PHE 31 HE2 0.29 -0.00 -0.03 -0.04 7.38 7.60 3kziE1 PHE 31 HZ 0.26 0.00 -0.02 -0.04 7.32 7.52 3kziE1 ILE 32 H 0.29 0.72 0.10 -0.55 8.25 8.81 3kziE1 ILE 32 HA 0.27 -0.06 0.37 -0.75 4.18 4.00 3kziE1 ILE 32 HB 0.08 0.12 0.08 -0.04 1.89 2.13 3kziE1 ILE 32 HG12 0.01 -0.10 0.08 -0.04 1.49 1.45 3kziE1 ILE 32 HG13 0.13 0.31 0.23 -0.04 1.21 1.84 3kziE1 ILE 32 HG23 -0.01 -0.03 0.04 -0.04 0.93 0.89 3kziE1 ILE 32 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 3kziE1 ALA 33 H 0.12 0.46 -0.53 -0.55 8.40 7.91 3kziE1 ALA 33 HA 0.09 0.01 0.50 -0.75 4.34 4.18 3kziE1 ALA 33 HB3 0.04 0.05 0.12 -0.04 1.41 1.57 3kziE1 GLY 34 H 0.05 0.59 0.16 -0.55 8.43 8.69 3kziE1 GLY 34 HA2 0.10 -0.02 0.40 -0.51 4.01 3.98 3kziE1 GLY 34 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 3kziE1 TRP 35 H 0.21 0.65 -0.18 -0.55 7.97 8.10 3kziE1 TRP 35 HA -0.06 -0.01 0.40 -0.75 4.62 4.20 3kziE1 TRP 35 HB2 -0.01 0.02 0.05 -0.04 3.23 3.25 3kziE1 TRP 35 HB3 0.06 0.14 0.15 -0.04 3.23 3.55 3kziE1 TRP 35 HD1 0.04 0.02 -0.52 -0.04 7.22 6.72 3kziE1 TRP 35 HE1 0.04 0.01 -0.03 -0.04 10.20 10.17 3kziE1 TRP 35 HE3 0.26 0.01 -0.02 -0.04 7.59 7.80 3kziE1 TRP 35 HZ2 0.05 0.01 -0.00 -0.04 7.44 7.45 3kziE1 TRP 35 HZ3 0.22 -0.01 -0.01 -0.04 7.13 7.29 3kziE1 TRP 35 HH2 0.07 -0.00 -0.00 -0.04 7.19 7.22 3kziE1 LEU 36 H 0.36 0.60 -0.08 -0.55 8.37 8.70 3kziE1 LEU 36 HA 0.33 -0.05 0.37 -0.75 4.35 4.25 3kziE1 LEU 36 HB2 0.17 0.23 0.22 -0.04 1.64 2.22 3kziE1 LEU 36 HB3 0.15 -0.08 0.01 -0.04 1.64 1.68 3kziE1 LEU 36 HG 0.15 0.21 0.15 -0.04 1.64 2.10 3kziE1 LEU 36 HD13 0.08 -0.02 0.01 -0.04 0.93 0.95 3kziE1 LEU 36 HD23 0.14 -0.03 0.02 -0.04 0.89 0.98 3kziE1 PHE 37 H 0.25 0.49 -0.32 -0.55 8.34 8.21 3kziE1 PHE 37 HA 0.01 -0.04 0.38 -0.75 4.62 4.21 3kziE1 PHE 37 HB2 0.01 0.01 0.09 -0.04 3.15 3.23 3kziE1 PHE 37 HB3 -0.02 0.28 0.21 -0.04 3.06 3.48 3kziE1 PHE 37 HD2 -0.00 0.02 0.02 -0.04 7.28 7.28 3kziE1 PHE 37 HE2 0.10 0.02 -0.07 -0.04 7.38 7.39 3kziE1 PHE 37 HZ 0.13 0.04 -0.03 -0.04 7.32 7.42 3kziE1 VAL 38 H -0.03 0.57 -0.14 -0.55 8.24 8.09 3kziE1 VAL 38 HA -0.44 -0.03 0.62 -0.75 4.13 3.54 3kziE1 VAL 38 HB -0.32 0.14 0.26 -0.04 2.12 2.15 3kziE1 VAL 38 HG13 -0.32 -0.01 -0.10 -0.04 0.97 0.50 3kziE1 VAL 38 HG23 -0.22 0.01 0.03 -0.04 0.95 0.73 3kziE1 SER 39 H -0.13 0.68 0.20 -0.55 8.46 8.66 3kziE1 SER 39 HA -0.05 0.02 0.34 -0.75 4.49 4.05 3kziE1 SER 39 HB2 0.20 -0.03 0.10 -0.04 3.95 4.18 3kziE1 SER 39 HB3 0.02 -0.02 0.09 -0.04 3.93 3.99 3kziE1 THR 40 H 0.00 0.44 -0.50 -0.55 8.28 7.68 3kziE1 THR 40 HA 0.05 0.16 0.83 -0.75 4.39 4.68 3kziE1 THR 40 HB 0.05 -0.04 0.17 -0.04 4.32 4.45 3kziE1 THR 40 HG23 0.10 0.05 0.02 -0.04 1.22 1.34 3kziE1 GLY 41 H -0.08 0.63 -0.15 -0.55 8.43 8.28 3kziE1 GLY 41 HA2 -0.03 0.03 0.36 -0.51 4.01 3.85 3kziE1 GLY 41 HA3 0.08 0.08 0.41 -0.51 4.01 4.08 3kziE1 LEU 42 H -0.08 0.13 -0.47 -0.55 8.37 7.40 3kziE1 LEU 42 HA -0.02 0.08 0.41 -0.75 4.35 4.07 3kziE1 LEU 42 HB2 0.06 0.04 0.06 -0.04 1.64 1.76 3kziE1 LEU 42 HB3 0.06 0.09 0.17 -0.04 1.64 1.91 3kziE1 LEU 42 HG 0.16 -0.05 -0.18 -0.04 1.64 1.53 3kziE1 LEU 42 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 3kziE1 LEU 42 HD23 0.23 -0.00 -0.02 -0.04 0.89 1.05 3kziE1 ALA 43 H -0.67 0.58 0.07 -0.55 8.40 7.83 3kziE1 ALA 43 HA -0.60 -0.00 0.32 -0.75 4.34 3.31 3kziE1 ALA 43 HB3 -0.92 0.01 -0.02 -0.04 1.41 0.44 3kziE1 TYR 44 H -0.29 0.17 -0.44 -0.55 8.29 7.17 3kziE1 TYR 44 HA -0.02 0.03 0.33 -0.75 4.56 4.14 3kziE1 TYR 44 HB2 -0.07 0.19 0.09 -0.04 3.06 3.23 3kziE1 TYR 44 HB3 -0.06 0.09 -0.02 -0.04 2.98 2.95 3kziE1 TYR 44 HD2 -0.06 0.04 -0.01 -0.04 7.15 7.08 3kziE1 TYR 44 HE2 -0.06 0.00 -0.03 -0.04 6.85 6.72 3kziE1 ASP 45 H 0.01 0.52 -0.16 -0.55 8.40 8.22 3kziE1 ASP 45 HA 0.02 0.11 0.69 -0.75 4.63 4.70 3kziE1 ASP 45 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 3kziE1 ASP 45 HB3 -0.01 -0.05 0.08 -0.04 2.70 2.68 3kziE1 VAL 46 H -0.10 0.38 -0.04 -0.55 8.24 7.93 3kziE1 VAL 46 HA -0.21 0.03 0.44 -0.75 4.13 3.65 3kziE1 VAL 46 HB -0.63 0.08 0.04 -0.04 2.12 1.58 3kziE1 VAL 46 HG13 -0.65 -0.02 0.01 -0.04 0.97 0.27 3kziE1 VAL 46 HG23 0.07 0.06 -0.06 -0.04 0.95 0.98 3kziE1 PHE 47 H 0.01 0.27 -0.45 -0.55 8.34 7.62 3kziE1 PHE 47 HA 0.03 0.21 0.93 -0.75 4.62 5.04 3kziE1 PHE 47 HB2 0.00 0.05 0.03 -0.04 3.15 3.19 3kziE1 PHE 47 HB3 0.02 -0.04 0.14 -0.04 3.06 3.14 3kziE1 PHE 47 HD2 -0.01 0.10 -0.00 -0.04 7.28 7.33 3kziE1 PHE 47 HE2 0.20 -0.05 -0.03 -0.04 7.38 7.46 3kziE1 PHE 47 HZ 0.13 -0.04 -0.04 -0.04 7.32 7.33 3kziE1 GLY 48 H 0.04 0.23 -0.22 -0.55 8.43 7.93 3kziE1 GLY 48 HA2 0.03 0.04 0.33 -0.51 4.01 3.89 3kziE1 GLY 48 HA3 0.04 -0.05 0.30 -0.51 4.01 3.80 3kziE1 THR 49 H 0.14 0.00 -0.59 -0.55 8.28 7.29 3kziE1 THR 49 HA 0.02 0.11 0.56 -0.75 4.39 4.33 3kziE1 THR 49 HB 0.24 -0.10 0.02 -0.04 4.32 4.43 3kziE1 THR 49 HG23 0.09 0.02 -0.12 -0.04 1.22 1.17 3kziE1 PRO 50 HA -0.31 0.03 0.37 -0.51 4.44 4.02 3kziE1 PRO 50 HB2 -1.29 -0.08 -0.13 -0.04 2.28 0.74 3kziE1 PRO 50 HB3 -0.67 0.25 -0.09 -0.04 2.02 1.47 3kziE1 PRO 50 HG2 -0.33 -0.03 0.07 -0.04 2.03 1.70 3kziE1 PRO 50 HG3 -0.24 0.12 0.12 -0.04 2.03 1.99 3kziE1 PRO 50 HD2 -0.10 0.01 0.15 -0.04 3.68 3.70 3kziE1 PRO 50 HD3 -0.06 0.20 0.32 -0.04 3.65 4.07 3kziE1 ARG 51 H -0.39 0.13 0.13 -0.55 8.46 7.78 3kziE1 ARG 51 HA -0.70 0.18 0.64 -0.75 4.34 3.71 3kziE1 ARG 51 HB2 -0.30 -0.01 0.06 -0.04 1.90 1.61 3kziE1 ARG 51 HB3 -0.32 -0.03 0.06 -0.04 1.80 1.48 3kziE1 ARG 51 HG2 -1.63 0.04 0.01 -0.04 1.67 0.05 3kziE1 ARG 51 HG3 -0.52 0.06 0.02 -0.04 1.67 1.19 3kziE1 ARG 51 HD2 -0.17 0.00 -0.00 -0.04 3.22 3.01 3kziE1 ARG 51 HD3 -0.20 -0.03 0.02 -0.04 3.22 2.97 3kziE1 PRO 52 HA 0.16 0.07 0.32 -0.51 4.44 4.48 3kziE1 PRO 52 HB2 -0.00 0.01 0.03 -0.04 2.28 2.28 3kziE1 PRO 52 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3kziE1 PRO 52 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 3kziE1 PRO 52 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 3kziE1 PRO 52 HD2 -0.13 0.08 0.18 -0.04 3.68 3.77 3kziE1 PRO 52 HD3 -0.13 0.19 0.22 -0.04 3.65 3.90 3kziE1 ASP 53 H -0.10 -0.00 -0.76 -0.55 8.40 6.99 3kziE1 ASP 53 HA 0.02 0.20 0.90 -0.75 4.63 4.99 3kziE1 ASP 53 HB2 -0.02 0.04 0.20 -0.04 2.71 2.89 3kziE1 ASP 53 HB3 -0.01 -0.03 -0.01 -0.04 2.70 2.61 3kziE1 SER 54 H -0.18 0.60 -0.18 -0.55 8.46 8.15 3kziE1 SER 54 HA -0.10 0.32 0.87 -0.75 4.49 4.83 3kziE1 SER 54 HB2 -0.31 -0.14 0.14 -0.04 3.95 3.60 3kziE1 SER 54 HB3 -0.16 0.05 0.10 -0.04 3.93 3.88 3kziE1 TYR 55 H 0.00 0.12 -0.03 -0.55 8.29 7.83 3kziE1 TYR 55 HA -0.24 0.14 0.76 -0.75 4.56 4.47 3kziE1 TYR 55 HB2 -0.23 -0.00 0.10 -0.04 3.06 2.88 3kziE1 TYR 55 HB3 -0.72 -0.00 -0.02 -0.04 2.98 2.21 3kziE1 TYR 55 HD2 -0.16 0.05 -0.02 -0.04 7.15 6.96 3kziE1 TYR 55 HE2 -0.08 -0.03 -0.11 -0.04 6.85 6.59 3kziE1 TYR 56 H 0.11 0.08 0.04 -0.55 8.29 7.97 3kziE1 TYR 56 HA -0.01 0.17 0.80 -0.75 4.56 4.77 3kziE1 TYR 56 HB2 0.02 0.04 -0.09 -0.04 3.06 2.99 3kziE1 TYR 56 HB3 0.00 0.08 -0.03 -0.04 2.98 2.98 3kziE1 TYR 56 HD2 0.01 0.09 -0.10 -0.04 7.15 7.10 3kziE1 TYR 56 HE2 -0.04 -0.05 -0.27 -0.04 6.85 6.45 3kziE1 ALA 57 H 0.13 0.00 0.05 -0.55 8.40 8.04 3kziE1 ALA 57 HA 0.05 0.32 0.52 -0.75 4.34 4.48 3kziE1 ALA 57 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 3kziE1 GLN 58 H 0.03 0.15 0.14 -0.55 8.47 8.23 3kziE1 GLN 58 HA 0.03 0.10 0.28 -0.75 4.36 4.02 3kziE1 GLN 58 HB2 0.02 0.04 0.18 -0.04 2.15 2.34 3kziE1 GLN 58 HB3 0.01 -0.12 0.14 -0.04 2.02 2.01 3kziE1 GLN 58 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 3kziE1 GLN 58 HG3 0.00 0.00 -0.15 -0.04 2.39 2.21 3kziE1 GLN 58 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 3kziE1 GLN 58 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 3kziE1 GLU 59 H 0.01 -0.04 -0.11 -0.55 8.60 7.91 3kziE1 GLU 59 HA -0.02 0.16 0.65 -0.75 4.29 4.33 3kziE1 GLU 59 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 3kziE1 GLU 59 HB3 -0.01 -0.01 -0.07 -0.04 1.99 1.86 3kziE1 GLU 59 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 3kziE1 GLU 59 HG3 -0.00 -0.01 -0.07 -0.04 2.34 2.22 3kziE1 GLN 60 H 0.01 -0.06 -0.05 -0.55 8.47 7.83 3kziE1 GLN 60 HA -0.03 -0.05 0.37 -0.75 4.36 3.90 3kziE1 GLN 60 HB2 0.02 -0.01 0.12 -0.04 2.15 2.25 3kziE1 GLN 60 HB3 0.05 -0.03 0.09 -0.04 2.02 2.08 3kziE1 GLN 60 HG2 0.04 0.05 -0.21 -0.04 2.40 2.25 3kziE1 GLN 60 HG3 0.03 -0.08 0.08 -0.04 2.39 2.38 3kziE1 GLN 60 HE21 -0.01 0.05 -0.11 -0.04 6.97 6.86 3kziE1 GLN 60 HE22 0.03 -0.10 -0.11 -0.04 7.69 7.47 3kziE1 ARG 61 H -0.08 -0.02 0.21 -0.55 8.46 8.02 3kziE1 ARG 61 HA -0.67 0.25 0.73 -0.75 4.34 3.89 3kziE1 ARG 61 HB2 -0.17 0.10 -0.03 -0.04 1.90 1.75 3kziE1 ARG 61 HB3 -0.15 -0.08 0.05 -0.04 1.80 1.59 3kziE1 ARG 61 HG2 -0.26 -0.06 0.13 -0.04 1.67 1.44 3kziE1 ARG 61 HG3 -0.45 0.09 0.12 -0.04 1.67 1.39 3kziE1 ARG 61 HD2 -0.11 -0.06 0.02 -0.04 3.22 3.03 3kziE1 ARG 61 HD3 -0.14 -0.02 0.03 -0.04 3.22 3.04 3kziE1 SER 62 H -0.02 -0.07 0.11 -0.55 8.46 7.93 3kziE1 SER 62 HA 0.02 0.13 0.70 -0.75 4.49 4.58 3kziE1 SER 62 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 3kziE1 SER 62 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 3kziE1 ILE 63 H 0.02 0.09 0.17 -0.55 8.25 7.98 3kziE1 ILE 63 HA 0.02 0.31 0.78 -0.75 4.18 4.54 3kziE1 ILE 63 HB -0.00 -0.07 0.12 -0.04 1.89 1.89 3kziE1 ILE 63 HG12 0.02 0.09 -0.04 -0.04 1.49 1.52 3kziE1 ILE 63 HG13 0.15 0.01 -0.15 -0.04 1.21 1.18 3kziE1 ILE 63 HG23 -0.08 -0.02 -0.25 -0.04 0.93 0.54 3kziE1 ILE 63 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.82 3kziE1 PRO 64 HA -1.44 0.08 0.46 -0.51 4.44 3.03 3kziE1 PRO 64 HB2 -0.81 -0.01 0.19 -0.04 2.28 1.60 3kziE1 PRO 64 HB3 -0.68 0.07 0.10 -0.04 2.02 1.46 3kziE1 PRO 64 HG2 -0.22 -0.04 0.07 -0.04 2.03 1.80 3kziE1 PRO 64 HG3 -0.21 0.16 0.11 -0.04 2.03 2.05 3kziE1 PRO 64 HD2 -0.17 0.04 0.17 -0.04 3.68 3.68 3kziE1 PRO 64 HD3 -0.20 0.29 0.20 -0.04 3.65 3.90 3kziE1 LEU 65 H -0.19 0.47 -0.16 -0.55 8.37 7.94 3kziE1 LEU 65 HA -0.01 0.06 0.47 -0.75 4.35 4.12 3kziE1 LEU 65 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.56 3kziE1 LEU 65 HB3 0.04 -0.02 0.04 -0.04 1.64 1.65 3kziE1 LEU 65 HG 0.04 0.14 -0.22 -0.04 1.64 1.55 3kziE1 LEU 65 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3kziE1 LEU 65 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3kziE1 VAL 66 H 0.10 0.15 0.16 -0.55 8.24 8.10 3kziE1 VAL 66 HA 0.23 0.04 0.41 -0.75 4.13 4.05 3kziE1 VAL 66 HB 0.06 -0.01 0.14 -0.04 2.12 2.27 3kziE1 VAL 66 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.76 3kziE1 VAL 66 HG23 0.13 0.04 0.03 -0.04 0.95 1.10 3kziE1 THR 67 H 0.07 0.11 0.17 -0.55 8.28 8.09 3kziE1 THR 67 HA 0.03 0.32 1.11 -0.75 4.39 5.10 3kziE1 THR 67 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 3kziE1 THR 67 HG23 0.09 0.09 -0.10 -0.04 1.22 1.27 3kziE1 ASP 68 H -0.00 0.19 -0.07 -0.55 8.40 7.98 3kziE1 ASP 68 HA -0.04 0.15 0.58 -0.75 4.63 4.57 3kziE1 ASP 68 HB2 -0.00 -0.03 0.03 -0.04 2.71 2.66 3kziE1 ASP 68 HB3 0.00 0.14 -0.22 -0.04 2.70 2.58 3kziE1 ARG 69 H -0.16 0.18 0.07 -0.55 8.46 8.00 3kziE1 ARG 69 HA -0.13 0.11 0.25 -0.75 4.34 3.82 3kziE1 ARG 69 HB2 -0.40 0.06 0.03 -0.04 1.90 1.55 3kziE1 ARG 69 HB3 -0.27 0.06 0.11 -0.04 1.80 1.66 3kziE1 ARG 69 HG2 -0.57 -0.03 0.15 -0.04 1.67 1.18 3kziE1 ARG 69 HG3 -1.92 -0.06 0.12 -0.04 1.67 -0.24 3kziE1 ARG 69 HD2 -0.34 0.04 0.04 -0.04 3.22 2.92 3kziE1 ARG 69 HD3 -0.64 0.02 0.04 -0.04 3.22 2.60 3kziE1 PHE 70 H -0.46 0.11 0.03 -0.55 8.34 7.47 3kziE1 PHE 70 HA -0.00 0.11 0.42 -0.75 4.62 4.39 3kziE1 PHE 70 HB2 -0.00 -0.02 0.10 -0.04 3.15 3.19 3kziE1 PHE 70 HB3 -0.00 0.06 0.05 -0.04 3.06 3.12 3kziE1 PHE 70 HD2 0.00 0.02 0.04 -0.04 7.28 7.30 3kziE1 PHE 70 HE2 0.00 0.03 0.02 -0.04 7.38 7.39 3kziE1 PHE 70 HZ 0.00 0.03 0.02 -0.04 7.32 7.33 3kziE1 GLU 71 H 0.10 0.11 -0.23 -0.55 8.60 8.02 3kziE1 GLU 71 HA 0.05 0.16 0.78 -0.75 4.29 4.53 3kziE1 GLU 71 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 3kziE1 GLU 71 HB3 0.00 -0.00 0.19 -0.04 1.99 2.13 3kziE1 GLU 71 HG2 0.07 -0.05 -0.08 -0.04 2.34 2.24 3kziE1 GLU 71 HG3 0.02 0.04 0.00 -0.04 2.34 2.37 3kziE1 ALA 72 H 0.02 0.48 -0.62 -0.55 8.40 7.73 3kziE1 ALA 72 HA -0.02 0.01 0.46 -0.75 4.34 4.04 3kziE1 ALA 72 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 3kziE1 LYS 73 H 0.01 0.23 0.06 -0.55 8.42 8.16 3kziE1 LYS 73 HA 0.01 0.11 0.43 -0.75 4.32 4.11 3kziE1 LYS 73 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 3kziE1 LYS 73 HB3 0.01 -0.03 0.13 -0.04 1.79 1.87 3kziE1 LYS 73 HG2 0.00 -0.00 -0.23 -0.04 1.46 1.19 3kziE1 LYS 73 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 3kziE1 LYS 73 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3kziE1 LYS 73 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3kziE1 LYS 73 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3kziE1 LYS 73 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3kziE1 GLN 74 H -0.01 0.09 -0.34 -0.55 8.47 7.66 3kziE1 GLN 74 HA -0.03 0.06 0.34 -0.75 4.36 3.98 3kziE1 GLN 74 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 3kziE1 GLN 74 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.97 3kziE1 GLN 74 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.26 3kziE1 GLN 74 HG3 -0.07 0.12 -0.53 -0.04 2.39 1.88 3kziE1 GLN 74 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.85 3kziE1 GLN 74 HE22 -0.09 0.00 -0.26 -0.04 7.69 7.30 3kziE1 GLN 75 H -0.07 0.37 -0.23 -0.55 8.47 7.99 3kziE1 GLN 75 HA -0.26 -0.01 0.44 -0.75 4.36 3.78 3kziE1 GLN 75 HB2 -0.13 0.04 0.17 -0.04 2.15 2.19 3kziE1 GLN 75 HB3 -0.11 0.12 0.26 -0.04 2.02 2.24 3kziE1 GLN 75 HG2 -0.44 0.05 -0.16 -0.04 2.40 1.82 3kziE1 GLN 75 HG3 -0.50 -0.01 0.04 -0.04 2.39 1.88 3kziE1 GLN 75 HE21 0.03 -0.03 0.04 -0.04 6.97 6.97 3kziE1 GLN 75 HE22 -0.06 0.06 0.01 -0.04 7.69 7.66 3kziE1 VAL 76 H -0.07 0.63 -0.06 -0.55 8.24 8.18 3kziE1 VAL 76 HA 0.09 0.05 0.42 -0.75 4.13 3.94 3kziE1 VAL 76 HB 0.01 0.10 0.21 -0.04 2.12 2.40 3kziE1 VAL 76 HG13 0.07 0.00 -0.08 -0.04 0.97 0.92 3kziE1 VAL 76 HG23 0.06 0.06 0.02 -0.04 0.95 1.05 3kziE1 GLU 77 H -0.04 0.54 -0.08 -0.55 8.60 8.47 3kziE1 GLU 77 HA 0.00 0.04 0.38 -0.75 4.29 3.95 3kziE1 GLU 77 HB2 -0.03 0.11 0.19 -0.04 2.09 2.32 3kziE1 GLU 77 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.87 3kziE1 GLU 77 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3kziE1 GLU 77 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 3kziE1 THR 78 H -0.13 0.39 -0.26 -0.55 8.28 7.74 3kziE1 THR 78 HA -0.04 0.01 0.43 -0.75 4.39 4.04 3kziE1 THR 78 HB -0.28 0.14 0.07 -0.04 4.32 4.21 3kziE1 THR 78 HG23 -0.05 -0.03 0.03 -0.04 1.22 1.13 3kziE1 PHE 79 H -0.10 0.44 -0.26 -0.55 8.34 7.86 3kziE1 PHE 79 HA 0.00 -0.04 0.45 -0.75 4.62 4.28 3kziE1 PHE 79 HB2 -0.01 0.24 0.23 -0.04 3.15 3.57 3kziE1 PHE 79 HB3 -0.01 -0.01 0.03 -0.04 3.06 3.03 3kziE1 PHE 79 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.20 3kziE1 PHE 79 HE2 0.01 -0.05 -0.37 -0.04 7.38 6.93 3kziE1 PHE 79 HZ 0.01 0.05 -0.11 -0.04 7.32 7.23 3kziE1 LEU 80 H 0.09 0.38 -0.23 -0.55 8.37 8.07 3kziE1 LEU 80 HA 0.04 0.14 0.37 -0.75 4.35 4.15 3kziE1 LEU 80 HB2 0.02 0.17 0.14 -0.04 1.64 1.93 3kziE1 LEU 80 HB3 0.01 -0.03 0.04 -0.04 1.64 1.61 3kziE1 LEU 80 HG 0.01 -0.06 0.01 -0.04 1.64 1.55 3kziE1 LEU 80 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3kziE1 LEU 80 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 3kziE1 GLU 81 H 0.04 0.21 -0.53 -0.55 8.60 7.78 3kziE1 GLU 81 HA 0.02 0.02 0.41 -0.75 4.29 3.98 3kziE1 GLU 81 HB2 0.03 0.46 0.29 -0.04 2.09 2.84 3kziE1 GLU 81 HB3 0.02 -0.10 0.01 -0.04 1.99 1.88 3kziE1 GLU 81 HG2 -0.00 0.16 0.11 -0.04 2.34 2.57 3kziE1 GLU 81 HG3 -0.00 -0.09 0.06 -0.04 2.34 2.26 3kziE1 GLN 82 H 0.07 0.33 -0.05 -0.55 8.47 8.27 3kziE1 GLN 82 HA 0.03 0.01 0.31 -0.75 4.36 3.96 3kziE1 GLN 82 HB2 0.06 -0.04 0.14 -0.04 2.15 2.27 3kziE1 GLN 82 HB3 0.05 -0.07 0.12 -0.04 2.02 2.09 3kziE1 GLN 82 HG2 0.11 -0.05 0.06 -0.04 2.40 2.48 3kziE1 GLN 82 HG3 0.12 0.17 0.12 -0.04 2.39 2.75 3kziE1 GLN 82 HE21 0.05 -0.05 -0.00 -0.04 6.97 6.93 3kziE1 GLN 82 HE22 0.31 0.08 0.18 -0.04 7.69 8.22 3kziE1 LEU 83 H 0.02 0.91 -0.99 -0.55 8.37 7.77 3kziE1 LEU 83 HA 0.00 0.08 0.31 -0.75 4.35 3.99 3kziE1 LEU 83 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 3kziE1 LEU 83 HB3 0.00 -0.04 0.25 -0.04 1.64 1.81 3kziE1 LEU 83 HG 0.01 0.02 -0.04 -0.04 1.64 1.59 3kziE1 LEU 83 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 3kziE1 LEU 83 HD23 0.00 0.01 0.10 -0.04 0.89 0.96 3kziE1 LYS 84 H 0.03 0.11 -0.62 -0.55 8.42 7.38 3kziE1 LYS 84 HA -0.01 0.17 0.11 -0.75 4.32 3.84 3kziE1 LYS 84 HB2 0.01 -0.12 -0.22 -0.04 1.87 1.50 3kziE1 LYS 84 HB3 0.05 0.32 -0.04 -0.04 1.79 2.08 3kziE1 LYS 84 HG2 0.00 -0.09 -0.23 -0.04 1.46 1.10 3kziE1 LYS 84 HG3 -0.08 0.15 -0.14 -0.04 1.46 1.35 3kziE1 LYS 84 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.57 3kziE1 LYS 84 HD3 -0.11 -0.07 -0.02 -0.04 1.68 1.45 3kziE1 LYS 84 HE2 -0.23 -0.17 0.05 -0.04 2.99 2.60 3kziE1 LYS 84 HE3 -0.15 0.49 0.14 -0.04 2.99 3.43