============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 170.054 8.792 10.240 -99.200 -91.000 TYR 13 0.840 198.899 -7.160 -0.345 -99.200 -91.000 PHE 26 1.000 169.821 3.154 8.141 -99.200 -91.000 PHE 29 1.000 175.324 -0.111 3.099 -99.200 -91.000 PHE 31 1.000 179.903 -0.154 -1.846 -99.200 -91.000 HIS 32 0.900 175.079 -0.203 -8.236 -99.200 -91.000 HIS 46 0.900 183.959 -2.283 -11.706 -99.200 -91.000 TRP 47 1.040 183.582 -3.382 -4.845 -99.200 -91.000 TRP6 47 1.020 185.035 -1.573 -5.263 -99.200 -91.000 TRP 59 1.040 173.328 -1.693 7.600 -99.200 -91.000 TRP6 59 1.020 171.757 -3.122 6.571 -99.200 -91.000 PHE 61 1.000 179.551 -5.401 -0.705 -99.200 -91.000 TYR 75 0.840 185.798 8.814 -8.591 -99.200 -91.000 PHE 76 1.000 182.149 5.061 -2.049 -99.200 -91.000 TRP 77 1.040 175.191 4.465 -6.662 -99.200 -91.000 TRP6 77 1.020 173.173 3.440 -5.998 -99.200 -91.000 TYR 79 0.840 167.869 3.307 -1.458 -99.200 -91.000 TYR 87 0.840 165.986 9.083 3.865 -99.200 -91.000 TRP 94 1.040 188.294 3.843 0.442 -99.200 -91.000 TRP6 94 1.020 188.696 1.670 -0.374 -99.200 -91.000 PHE 99 1.000 195.582 -2.492 -1.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khaA6 GLN 6 H 0.10 0.02 0.02 -0.55 8.47 8.06 2khaA6 GLN 6 HA 0.17 -0.08 0.23 -0.75 4.36 3.92 2khaA6 GLN 6 HB2 0.14 0.04 -0.01 -0.04 2.15 2.28 2khaA6 GLN 6 HB3 0.12 -0.03 0.06 -0.04 2.02 2.13 2khaA6 GLN 6 HG2 0.05 -0.01 0.14 -0.04 2.40 2.53 2khaA6 GLN 6 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 2khaA6 GLN 6 HE21 0.07 0.01 0.01 -0.04 6.97 7.02 2khaA6 GLN 6 HE22 0.05 -0.02 0.02 -0.04 7.69 7.69 2khaA6 TYR 7 H 0.13 0.08 0.07 -0.55 8.29 8.02 2khaA6 TYR 7 HA -0.10 0.16 0.68 -0.75 4.56 4.55 2khaA6 TYR 7 HB2 0.03 -0.01 0.06 -0.04 3.06 3.10 2khaA6 TYR 7 HB3 0.03 0.01 0.00 -0.04 2.98 2.98 2khaA6 TYR 7 HD2 0.16 -0.03 -0.01 -0.04 7.15 7.23 2khaA6 TYR 7 HE2 0.18 -0.02 -0.00 -0.04 6.85 6.96 2khaA6 VAL 8 H -1.71 0.15 0.13 -0.55 8.24 6.25 2khaA6 VAL 8 HA -0.73 0.18 0.86 -0.75 4.13 3.69 2khaA6 VAL 8 HB -0.51 0.03 -0.03 -0.04 2.12 1.57 2khaA6 VAL 8 HG13 -0.16 0.04 0.05 -0.04 0.97 0.86 2khaA6 VAL 8 HG23 -0.28 -0.01 -0.13 -0.04 0.95 0.49 2khaA6 VAL 9 H -0.13 0.09 0.04 -0.55 8.24 7.69 2khaA6 VAL 9 HA -0.08 0.04 0.33 -0.75 4.13 3.67 2khaA6 VAL 9 HB 0.13 -0.16 -0.53 -0.04 2.12 1.52 2khaA6 VAL 9 HG13 0.06 0.00 -0.29 -0.04 0.97 0.71 2khaA6 VAL 9 HG23 0.10 0.01 -0.20 -0.04 0.95 0.81 2khaA6 PRO 10 HA 0.10 0.13 0.37 -0.51 4.44 4.53 2khaA6 PRO 10 HB2 0.07 -0.08 0.03 -0.04 2.28 2.26 2khaA6 PRO 10 HB3 0.24 0.41 0.08 -0.04 2.02 2.71 2khaA6 PRO 10 HG2 -0.01 -0.04 -0.23 -0.04 2.03 1.71 2khaA6 PRO 10 HG3 0.24 -0.00 -0.22 -0.04 2.03 2.01 2khaA6 PRO 10 HD2 -0.06 0.00 0.04 -0.04 3.68 3.62 2khaA6 PRO 10 HD3 0.07 0.19 0.11 -0.04 3.65 3.97 2khaA6 SER 11 H 0.06 0.16 0.19 -0.55 8.46 8.32 2khaA6 SER 11 HA 0.09 0.17 0.92 -0.75 4.49 4.91 2khaA6 SER 11 HB2 0.05 0.02 0.04 -0.04 3.95 4.02 2khaA6 SER 11 HB3 0.04 -0.01 0.11 -0.04 3.93 4.03 2khaA6 ALA 12 H 0.17 0.17 0.12 -0.55 8.40 8.31 2khaA6 ALA 12 HA -0.01 0.30 0.68 -0.75 4.34 4.56 2khaA6 ALA 12 HB3 0.19 -0.02 0.00 -0.04 1.41 1.54 2khaA6 LYS 13 H -0.11 1.01 0.44 -0.55 8.42 9.20 2khaA6 LYS 13 HA -0.14 0.12 0.85 -0.75 4.32 4.38 2khaA6 LYS 13 HB2 -0.07 0.07 0.09 -0.04 1.87 1.92 2khaA6 LYS 13 HB3 -0.13 -0.03 0.13 -0.04 1.79 1.72 2khaA6 LYS 13 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 2khaA6 LYS 13 HG3 -0.07 0.05 0.03 -0.04 1.46 1.43 2khaA6 LYS 13 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.57 2khaA6 LYS 13 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.62 2khaA6 LYS 13 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 2khaA6 LYS 13 HE3 0.02 0.03 0.07 -0.04 2.99 3.07 2khaA6 LEU 14 H -0.71 0.19 0.17 -0.55 8.37 7.48 2khaA6 LEU 14 HA -0.82 0.34 0.87 -0.75 4.35 4.00 2khaA6 LEU 14 HB2 -2.80 -0.01 -0.04 -0.04 1.64 -1.24 2khaA6 LEU 14 HB3 -2.02 -0.03 -0.09 -0.04 1.64 -0.54 2khaA6 LEU 14 HG -0.96 -0.05 -0.28 -0.04 1.64 0.31 2khaA6 LEU 14 HD13 -0.82 -0.02 -0.30 -0.04 0.93 -0.26 2khaA6 LEU 14 HD23 -0.92 -0.00 -0.19 -0.04 0.89 -0.27 2khaA6 GLU 15 H -0.76 0.13 0.19 -0.55 8.60 7.61 2khaA6 GLU 15 HA 0.33 0.16 0.80 -0.75 4.29 4.82 2khaA6 GLU 15 HB2 -0.11 -0.03 -0.01 -0.04 2.09 1.90 2khaA6 GLU 15 HB3 0.05 -0.05 -0.11 -0.04 1.99 1.83 2khaA6 GLU 15 HG2 -0.15 0.12 -0.75 -0.04 2.34 1.52 2khaA6 GLU 15 HG3 -0.12 0.06 -0.21 -0.04 2.34 2.04 2khaA6 ALA 16 H 0.42 0.19 0.08 -0.55 8.40 8.54 2khaA6 ALA 16 HA 0.26 0.16 0.78 -0.75 4.34 4.78 2khaA6 ALA 16 HB3 -0.81 0.04 0.20 -0.04 1.41 0.79 2khaA6 ILE 17 H 0.14 0.46 0.14 -0.55 8.25 8.44 2khaA6 ILE 17 HA 0.19 0.06 0.35 -0.75 4.18 4.03 2khaA6 ILE 17 HB 0.11 -0.13 -0.22 -0.04 1.89 1.61 2khaA6 ILE 17 HG12 0.01 0.06 -0.57 -0.04 1.49 0.95 2khaA6 ILE 17 HG13 -0.01 0.01 -0.40 -0.04 1.21 0.77 2khaA6 ILE 17 HG23 0.08 0.02 -0.22 -0.04 0.93 0.76 2khaA6 ILE 17 HD13 0.01 0.01 -0.38 -0.04 0.88 0.49 2khaA6 TYR 18 H 0.29 0.28 0.14 -0.55 8.29 8.45 2khaA6 TYR 18 HA 0.13 0.17 0.76 -0.75 4.56 4.87 2khaA6 TYR 18 HB2 0.14 0.04 -0.01 -0.04 3.06 3.19 2khaA6 TYR 18 HB3 0.05 -0.04 0.07 -0.04 2.98 3.02 2khaA6 TYR 18 HD2 -0.32 -0.01 -0.10 -0.04 7.15 6.68 2khaA6 TYR 18 HE2 -0.22 -0.00 -0.01 -0.04 6.85 6.58 2khaA6 PRO 19 HA -1.45 0.05 0.37 -0.51 4.44 2.90 2khaA6 PRO 19 HB2 -0.50 0.06 0.10 -0.04 2.28 1.90 2khaA6 PRO 19 HB3 -1.16 0.00 0.10 -0.04 2.02 0.91 2khaA6 PRO 19 HG2 -0.17 0.06 0.01 -0.04 2.03 1.89 2khaA6 PRO 19 HG3 -0.18 0.02 0.06 -0.04 2.03 1.89 2khaA6 PRO 19 HD2 -0.07 0.11 0.16 -0.04 3.68 3.83 2khaA6 PRO 19 HD3 -0.04 0.12 0.39 -0.04 3.65 4.07 2khaA6 ARG 20 H -0.02 0.12 -0.43 -0.55 8.46 7.58 2khaA6 ARG 20 HA 0.12 0.11 0.61 -0.75 4.34 4.43 2khaA6 ARG 20 HB2 -0.03 -0.10 -0.20 -0.04 1.90 1.53 2khaA6 ARG 20 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.77 2khaA6 ARG 20 HG2 0.07 0.08 0.15 -0.04 1.67 1.93 2khaA6 ARG 20 HG3 -0.02 0.26 0.18 -0.04 1.67 2.06 2khaA6 ARG 20 HD2 -0.00 -0.03 -0.08 -0.04 3.22 3.07 2khaA6 ARG 20 HD3 0.02 -0.07 -0.15 -0.04 3.22 2.99 2khaA6 GLY 21 H 0.20 0.38 0.21 -0.55 8.43 8.67 2khaA6 GLY 21 HA2 0.08 0.08 0.69 -0.51 4.01 4.36 2khaA6 GLY 21 HA3 0.06 -0.00 0.32 -0.51 4.01 3.88 2khaA6 LEU 22 H -0.05 0.47 0.29 -0.55 8.37 8.53 2khaA6 LEU 22 HA -0.10 0.27 1.01 -0.75 4.35 4.78 2khaA6 LEU 22 HB2 -0.21 0.05 -0.01 -0.04 1.64 1.43 2khaA6 LEU 22 HB3 -0.19 -0.00 0.10 -0.04 1.64 1.51 2khaA6 LEU 22 HG -0.54 0.08 -0.27 -0.04 1.64 0.87 2khaA6 LEU 22 HD13 -0.79 0.02 -0.10 -0.04 0.93 0.02 2khaA6 LEU 22 HD23 -1.54 -0.01 -0.10 -0.04 0.89 -0.80 2khaA6 ARG 23 H -0.35 0.36 0.23 -0.55 8.46 8.15 2khaA6 ARG 23 HA -0.24 0.14 0.85 -0.75 4.34 4.34 2khaA6 ARG 23 HB2 -0.12 0.00 -0.19 -0.04 1.90 1.55 2khaA6 ARG 23 HB3 -0.16 -0.04 0.08 -0.04 1.80 1.63 2khaA6 ARG 23 HG2 -0.14 0.03 -0.22 -0.04 1.67 1.30 2khaA6 ARG 23 HG3 -0.13 0.01 -0.11 -0.04 1.67 1.40 2khaA6 ARG 23 HD2 -0.06 -0.03 -0.13 -0.04 3.22 2.96 2khaA6 ARG 23 HD3 -0.06 0.02 -0.12 -0.04 3.22 3.02 2khaA6 VAL 24 H -0.29 0.34 -0.02 -0.55 8.24 7.73 2khaA6 VAL 24 HA -0.48 0.37 0.82 -0.75 4.13 4.09 2khaA6 VAL 24 HB -0.29 -0.11 -0.05 -0.04 2.12 1.63 2khaA6 VAL 24 HG13 -0.63 0.00 -0.26 -0.04 0.97 0.05 2khaA6 VAL 24 HG23 -0.88 0.04 -0.14 -0.04 0.95 -0.07 2khaA6 SER 25 H -0.24 0.19 0.17 -0.55 8.46 8.03 2khaA6 SER 25 HA -0.08 0.38 0.78 -0.75 4.49 4.82 2khaA6 SER 25 HB2 -0.09 -0.04 -0.01 -0.04 3.95 3.77 2khaA6 SER 25 HB3 -0.07 0.02 0.07 -0.04 3.93 3.91 2khaA6 ILE 26 H -0.09 0.36 0.18 -0.55 8.25 8.16 2khaA6 ILE 26 HA -0.06 0.57 0.87 -0.75 4.18 4.81 2khaA6 ILE 26 HB -0.21 0.03 -0.24 -0.04 1.89 1.42 2khaA6 ILE 26 HG12 -1.71 0.03 -0.23 -0.04 1.49 -0.47 2khaA6 ILE 26 HG13 -0.35 -0.18 0.17 -0.04 1.21 0.81 2khaA6 ILE 26 HG23 -0.03 -0.00 -0.58 -0.04 0.93 0.27 2khaA6 ILE 26 HD13 -1.47 -0.00 -0.16 -0.04 0.88 -0.79 2khaA6 PRO 27 HA 0.03 0.11 0.54 -0.51 4.44 4.61 2khaA6 PRO 27 HB2 0.10 0.10 0.20 -0.04 2.28 2.63 2khaA6 PRO 27 HB3 0.04 0.05 0.18 -0.04 2.02 2.26 2khaA6 PRO 27 HG2 0.11 -0.08 0.25 -0.04 2.03 2.27 2khaA6 PRO 27 HG3 0.06 0.10 0.18 -0.04 2.03 2.32 2khaA6 PRO 27 HD2 0.03 0.11 0.36 -0.04 3.68 4.14 2khaA6 PRO 27 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 2khaA6 ASP 28 H 0.08 0.22 0.58 -0.55 8.40 8.73 2khaA6 ASP 28 HA 0.26 -0.02 0.34 -0.75 4.63 4.46 2khaA6 ASP 28 HB2 0.25 -0.12 -0.06 -0.04 2.71 2.74 2khaA6 ASP 28 HB3 -0.07 0.09 -0.37 -0.04 2.70 2.30 2khaA6 ASP 29 H -1.58 -0.04 0.06 -0.55 8.40 6.29 2khaA6 ASP 29 HA -0.44 0.21 0.65 -0.75 4.63 4.28 2khaA6 ASP 29 HB2 -0.32 0.09 -0.16 -0.04 2.71 2.29 2khaA6 ASP 29 HB3 -0.56 -0.03 0.13 -0.04 2.70 2.20 2khaA6 GLY 30 H -0.40 0.06 -0.00 -0.55 8.43 7.55 2khaA6 GLY 30 HA2 -0.14 0.04 0.32 -0.51 4.01 3.72 2khaA6 GLY 30 HA3 -0.15 0.14 0.47 -0.51 4.01 3.96 2khaA6 PHE 31 H -0.21 -0.17 -0.09 -0.55 8.34 7.31 2khaA6 PHE 31 HA 0.15 0.16 0.51 -0.75 4.62 4.68 2khaA6 PHE 31 HB2 0.50 -0.01 -0.10 -0.04 3.15 3.49 2khaA6 PHE 31 HB3 0.10 -0.19 -0.04 -0.04 3.06 2.89 2khaA6 PHE 31 HD2 0.10 0.05 -0.19 -0.04 7.28 7.19 2khaA6 PHE 31 HE2 0.13 0.13 -0.11 -0.04 7.38 7.50 2khaA6 PHE 31 HZ 0.35 0.22 -0.06 -0.04 7.32 7.79 2khaA6 SER 32 H 0.36 0.45 0.44 -0.55 8.46 9.15 2khaA6 SER 32 HA 0.34 0.20 0.86 -0.75 4.49 5.14 2khaA6 SER 32 HB2 0.16 -0.08 0.14 -0.04 3.95 4.13 2khaA6 SER 32 HB3 0.15 -0.00 0.03 -0.04 3.93 4.07 2khaA6 LEU 33 H 0.12 -0.04 0.36 -0.55 8.37 8.26 2khaA6 LEU 33 HA 0.14 0.44 0.97 -0.75 4.35 5.14 2khaA6 LEU 33 HB2 0.05 0.01 -0.16 -0.04 1.64 1.51 2khaA6 LEU 33 HB3 -0.10 -0.10 -0.03 -0.04 1.64 1.36 2khaA6 LEU 33 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 2khaA6 LEU 33 HD13 0.09 0.03 -0.06 -0.04 0.93 0.95 2khaA6 LEU 33 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.72 2khaA6 PHE 34 H -0.25 0.58 0.15 -0.55 8.34 8.26 2khaA6 PHE 34 HA -0.63 0.39 1.20 -0.75 4.62 4.82 2khaA6 PHE 34 HB2 -2.36 -0.07 -0.11 -0.04 3.15 0.56 2khaA6 PHE 34 HB3 -0.89 -0.06 0.10 -0.04 3.06 2.17 2khaA6 PHE 34 HD2 -0.26 0.03 -0.12 -0.04 7.28 6.89 2khaA6 PHE 34 HE2 -0.15 -0.02 -0.26 -0.04 7.38 6.92 2khaA6 PHE 34 HZ -0.20 -0.01 -0.26 -0.04 7.32 6.81 2khaA6 ALA 35 H -0.29 0.66 0.20 -0.55 8.40 8.43 2khaA6 ALA 35 HA -0.37 0.19 0.89 -0.75 4.34 4.30 2khaA6 ALA 35 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 2khaA6 PHE 36 H -0.55 0.70 0.34 -0.55 8.34 8.28 2khaA6 PHE 36 HA -0.69 0.12 1.07 -0.75 4.62 4.37 2khaA6 PHE 36 HB2 -0.96 -0.06 -0.11 -0.04 3.15 1.98 2khaA6 PHE 36 HB3 -0.98 0.01 0.12 -0.04 3.06 2.17 2khaA6 PHE 36 HD2 -0.47 -0.02 -0.12 -0.04 7.28 6.63 2khaA6 PHE 36 HE2 -0.39 -0.03 -0.17 -0.04 7.38 6.74 2khaA6 PHE 36 HZ -0.62 -0.04 -0.21 -0.04 7.32 6.41 2khaA6 HIS 37 H -0.96 0.51 0.30 -0.55 8.41 7.71 2khaA6 HIS 37 HA -0.66 0.44 0.99 -0.75 4.63 4.65 2khaA6 HIS 37 HB2 -2.37 -0.04 -0.05 -0.04 3.26 0.76 2khaA6 HIS 37 HB3 -1.37 -0.09 -0.05 -0.04 3.20 1.65 2khaA6 HIS 37 HD2 -0.05 -0.16 -0.56 -0.04 6.97 6.16 2khaA6 HIS 37 HE1 0.12 -0.06 -0.15 -0.04 7.75 7.61 2khaA6 GLY 38 H -0.18 0.27 0.03 -0.55 8.43 8.00 2khaA6 GLY 38 HA2 0.21 0.18 0.84 -0.51 4.01 4.73 2khaA6 GLY 38 HA3 0.18 0.01 0.29 -0.51 4.01 3.97 2khaA6 LYS 39 H 0.32 0.96 0.38 -0.55 8.42 9.52 2khaA6 LYS 39 HA -0.30 0.07 0.96 -0.75 4.32 4.30 2khaA6 LYS 39 HB2 0.01 -0.07 -0.05 -0.04 1.87 1.72 2khaA6 LYS 39 HB3 -0.05 0.15 -0.09 -0.04 1.79 1.76 2khaA6 LYS 39 HG2 -1.07 0.01 -0.09 -0.04 1.46 0.27 2khaA6 LYS 39 HG3 -0.26 -0.13 -0.30 -0.04 1.46 0.73 2khaA6 LYS 39 HD2 -0.11 0.03 -0.12 -0.04 1.69 1.44 2khaA6 LYS 39 HD3 -0.25 0.09 -0.21 -0.04 1.68 1.27 2khaA6 LYS 39 HE2 -0.12 0.07 -0.15 -0.04 2.99 2.75 2khaA6 LYS 39 HE3 -0.05 -0.07 -0.09 -0.04 2.99 2.75 2khaA6 LEU 40 H -0.36 0.16 0.07 -0.55 8.37 7.69 2khaA6 LEU 40 HA 0.34 0.05 0.68 -0.75 4.35 4.66 2khaA6 LEU 40 HB2 0.33 -0.05 0.03 -0.04 1.64 1.90 2khaA6 LEU 40 HB3 0.01 0.01 0.17 -0.04 1.64 1.79 2khaA6 LEU 40 HG 0.13 0.05 -0.23 -0.04 1.64 1.55 2khaA6 LEU 40 HD13 0.25 0.06 -0.12 -0.04 0.93 1.08 2khaA6 LEU 40 HD23 0.16 -0.02 0.03 -0.04 0.89 1.02 2khaA6 ASN 41 H 0.32 0.21 0.19 -0.55 8.53 8.69 2khaA6 ASN 41 HA 0.24 -0.09 0.27 -0.75 4.76 4.43 2khaA6 ASN 41 HB2 0.09 -0.01 -0.35 -0.04 2.88 2.57 2khaA6 ASN 41 HB3 0.04 0.07 0.41 -0.04 2.79 3.27 2khaA6 ASN 41 HD21 0.06 0.06 0.03 -0.04 7.03 7.13 2khaA6 ASN 41 HD22 0.05 0.02 0.03 -0.04 7.74 7.80 2khaA6 GLU 42 H 0.07 0.09 -0.17 -0.55 8.60 8.04 2khaA6 GLU 42 HA -0.23 -0.06 0.34 -0.75 4.29 3.59 2khaA6 GLU 42 HB2 -0.09 0.35 0.11 -0.04 2.09 2.41 2khaA6 GLU 42 HB3 -0.10 -0.10 -0.21 -0.04 1.99 1.54 2khaA6 GLU 42 HG2 -0.09 0.19 -0.20 -0.04 2.34 2.20 2khaA6 GLU 42 HG3 -0.10 -0.06 0.01 -0.04 2.34 2.15 2khaA6 GLU 43 H -0.52 0.08 0.06 -0.55 8.60 7.68 2khaA6 GLU 43 HA -0.43 0.09 0.34 -0.75 4.29 3.53 2khaA6 GLU 43 HB2 -0.17 0.01 -0.00 -0.04 2.09 1.88 2khaA6 GLU 43 HB3 -0.09 -0.06 0.14 -0.04 1.99 1.94 2khaA6 GLU 43 HG2 -0.49 0.06 0.06 -0.04 2.34 1.94 2khaA6 GLU 43 HG3 -0.52 -0.05 0.09 -0.04 2.34 1.82 2khaA6 MET 44 H 0.02 0.20 0.08 -0.55 8.47 8.22 2khaA6 MET 44 HA -0.02 0.02 0.39 -0.75 4.52 4.16 2khaA6 MET 44 HB2 0.11 -0.09 -0.14 -0.04 2.15 1.99 2khaA6 MET 44 HB3 0.09 0.15 0.03 -0.04 2.03 2.26 2khaA6 MET 44 HG2 0.19 -0.15 -0.43 -0.04 2.63 2.20 2khaA6 MET 44 HG3 0.26 -0.02 -0.13 -0.04 2.56 2.62 2khaA6 MET 44 HE3 0.34 -0.02 -0.25 -0.04 2.10 2.13 2khaA6 ASP 45 H -0.06 0.18 -0.03 -0.55 8.40 7.95 2khaA6 ASP 45 HA -0.06 0.22 0.97 -0.75 4.63 5.01 2khaA6 ASP 45 HB2 -0.04 -0.01 -0.01 -0.04 2.71 2.61 2khaA6 ASP 45 HB3 -0.06 0.01 0.20 -0.04 2.70 2.81 2khaA6 GLY 46 H -0.21 0.28 -0.16 -0.55 8.43 7.80 2khaA6 GLY 46 HA2 -0.32 0.09 0.25 -0.51 4.01 3.52 2khaA6 GLY 46 HA3 -0.26 0.12 0.68 -0.51 4.01 4.04 2khaA6 LEU 47 H -0.36 0.20 -0.05 -0.55 8.37 7.61 2khaA6 LEU 47 HA -1.35 0.25 0.82 -0.75 4.35 3.31 2khaA6 LEU 47 HB2 -0.35 -0.00 0.08 -0.04 1.64 1.33 2khaA6 LEU 47 HB3 -0.45 0.06 0.05 -0.04 1.64 1.25 2khaA6 LEU 47 HG -0.68 -0.14 -0.42 -0.04 1.64 0.36 2khaA6 LEU 47 HD13 -0.37 0.01 -0.08 -0.04 0.93 0.45 2khaA6 LEU 47 HD23 -2.01 0.03 -0.13 -0.04 0.89 -1.26 2khaA6 GLU 48 H -0.16 0.07 -0.33 -0.55 8.60 7.63 2khaA6 GLU 48 HA -0.07 0.09 0.41 -0.75 4.29 3.96 2khaA6 GLU 48 HB2 0.02 -0.00 -0.02 -0.04 2.09 2.05 2khaA6 GLU 48 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.85 2khaA6 GLU 48 HG2 -0.07 -0.08 -0.10 -0.04 2.34 2.05 2khaA6 GLU 48 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.30 2khaA6 ALA 49 H -0.00 0.12 0.11 -0.55 8.40 8.09 2khaA6 ALA 49 HA 0.23 0.08 0.25 -0.75 4.34 4.15 2khaA6 ALA 49 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 2khaA6 GLY 50 H 0.07 -0.13 -0.66 -0.55 8.43 7.16 2khaA6 GLY 50 HA2 0.05 0.01 0.07 -0.51 4.01 3.63 2khaA6 GLY 50 HA3 0.18 -0.06 -0.03 -0.51 4.01 3.60 2khaA6 HIS 51 H 0.06 0.28 -0.12 -0.55 8.41 8.10 2khaA6 HIS 51 HA -0.16 0.21 0.99 -0.75 4.63 4.91 2khaA6 HIS 51 HB2 -0.56 0.06 0.44 -0.04 3.26 3.16 2khaA6 HIS 51 HB3 -0.85 -0.04 0.10 -0.04 3.20 2.38 2khaA6 HIS 51 HD2 -0.49 -0.04 0.05 -0.04 6.97 6.44 2khaA6 HIS 51 HE1 -0.08 0.00 -0.04 -0.04 7.75 7.60 2khaA6 TRP 52 H -0.12 0.48 0.29 -0.55 7.97 8.08 2khaA6 TRP 52 HA 0.07 0.07 0.46 -0.75 4.62 4.47 2khaA6 TRP 52 HB2 -0.36 -0.08 0.13 -0.04 3.23 2.88 2khaA6 TRP 52 HB3 0.38 0.02 -0.01 -0.04 3.23 3.58 2khaA6 TRP 52 HD1 0.26 0.04 -0.08 -0.04 7.22 7.40 2khaA6 TRP 52 HE1 0.12 -0.02 -0.11 -0.04 10.20 10.15 2khaA6 TRP 52 HE3 0.07 -0.07 -0.23 -0.04 7.59 7.31 2khaA6 TRP 52 HZ2 0.20 0.01 -0.16 -0.04 7.44 7.45 2khaA6 TRP 52 HZ3 0.25 -0.03 -0.35 -0.04 7.13 6.96 2khaA6 TRP 52 HH2 0.27 0.03 -0.15 -0.04 7.19 7.29 2khaA6 ALA 53 H -0.07 0.37 0.31 -0.55 8.40 8.46 2khaA6 ALA 53 HA -0.82 0.38 1.08 -0.75 4.34 4.22 2khaA6 ALA 53 HB3 -0.59 0.02 0.05 -0.04 1.41 0.84 2khaA6 ARG 54 H -0.48 0.57 0.16 -0.55 8.46 8.16 2khaA6 ARG 54 HA -0.11 0.18 0.91 -0.75 4.34 4.56 2khaA6 ARG 54 HB2 0.14 0.04 -0.17 -0.04 1.90 1.86 2khaA6 ARG 54 HB3 -0.68 -0.04 -0.03 -0.04 1.80 1.01 2khaA6 ARG 54 HG2 0.21 -0.04 -0.21 -0.04 1.67 1.58 2khaA6 ARG 54 HG3 0.04 -0.04 -0.01 -0.04 1.67 1.62 2khaA6 ARG 54 HD2 0.45 -0.03 -0.06 -0.04 3.22 3.54 2khaA6 ARG 54 HD3 0.22 0.01 -0.03 -0.04 3.22 3.38 2khaA6 ASP 55 H -0.05 0.21 0.12 -0.55 8.40 8.13 2khaA6 ASP 55 HA -0.16 0.15 0.92 -0.75 4.63 4.77 2khaA6 ASP 55 HB2 -0.03 0.00 0.02 -0.04 2.71 2.67 2khaA6 ASP 55 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2khaA6 ILE 56 H -0.04 0.58 0.20 -0.55 8.25 8.43 2khaA6 ILE 56 HA 0.22 0.19 0.76 -0.75 4.18 4.59 2khaA6 ILE 56 HB 0.66 -0.10 0.04 -0.04 1.89 2.44 2khaA6 ILE 56 HG12 0.26 0.04 -0.15 -0.04 1.49 1.59 2khaA6 ILE 56 HG13 0.03 0.18 0.00 -0.04 1.21 1.39 2khaA6 ILE 56 HG23 0.46 -0.05 -0.00 -0.04 0.93 1.30 2khaA6 ILE 56 HD13 0.53 -0.00 -0.18 -0.04 0.88 1.19 2khaA6 THR 57 H 0.28 0.21 0.09 -0.55 8.28 8.31 2khaA6 THR 57 HA 0.47 0.29 0.82 -0.75 4.39 5.21 2khaA6 THR 57 HB 0.15 0.04 0.23 -0.04 4.32 4.70 2khaA6 THR 57 HG23 0.14 0.05 -0.30 -0.04 1.22 1.06 2khaA6 LYS 58 H 0.22 0.01 -0.18 -0.55 8.42 7.91 2khaA6 LYS 58 HA -0.27 0.09 0.41 -0.75 4.32 3.79 2khaA6 LYS 58 HB2 0.00 -0.07 -0.40 -0.04 1.87 1.36 2khaA6 LYS 58 HB3 -0.08 0.05 0.15 -0.04 1.79 1.86 2khaA6 LYS 58 HG2 -0.09 -0.00 0.06 -0.04 1.46 1.39 2khaA6 LYS 58 HG3 -0.09 0.02 0.23 -0.04 1.46 1.58 2khaA6 LYS 58 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2khaA6 LYS 58 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 2khaA6 LYS 58 HE2 -0.01 -0.05 0.05 -0.04 2.99 2.94 2khaA6 LYS 58 HE3 -0.03 -0.03 0.08 -0.04 2.99 2.98 2khaA6 PRO 59 HA -1.17 -0.05 0.25 -0.51 4.44 2.96 2khaA6 PRO 59 HB2 -0.54 0.07 -0.15 -0.04 2.28 1.62 2khaA6 PRO 59 HB3 -0.99 -0.13 -0.09 -0.04 2.02 0.78 2khaA6 PRO 59 HG2 -0.58 0.08 -0.04 -0.04 2.03 1.45 2khaA6 PRO 59 HG3 -1.96 -0.04 -0.08 -0.04 2.03 -0.09 2khaA6 PRO 59 HD2 -0.51 0.20 0.07 -0.04 3.68 3.39 2khaA6 PRO 59 HD3 -1.10 0.13 -0.02 -0.04 3.65 2.62 2khaA6 LYS 60 H -0.33 0.11 0.06 -0.55 8.42 7.71 2khaA6 LYS 60 HA -0.14 0.27 0.96 -0.75 4.32 4.66 2khaA6 LYS 60 HB2 -0.08 -0.11 0.13 -0.04 1.87 1.77 2khaA6 LYS 60 HB3 -0.09 0.05 0.11 -0.04 1.79 1.82 2khaA6 LYS 60 HG2 -0.06 0.04 0.11 -0.04 1.46 1.50 2khaA6 LYS 60 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 2khaA6 LYS 60 HD2 -0.05 0.00 -0.05 -0.04 1.69 1.55 2khaA6 LYS 60 HD3 -0.07 0.01 -0.24 -0.04 1.68 1.33 2khaA6 LYS 60 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 2khaA6 LYS 60 HE3 -0.05 0.02 0.06 -0.04 2.99 2.97 2khaA6 GLU 61 H -0.17 0.02 0.09 -0.55 8.60 8.00 2khaA6 GLU 61 HA -0.13 0.07 0.40 -0.75 4.29 3.88 2khaA6 GLU 61 HB2 -0.08 0.28 -0.10 -0.04 2.09 2.15 2khaA6 GLU 61 HB3 -0.07 -0.01 0.11 -0.04 1.99 1.97 2khaA6 GLU 61 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.26 2khaA6 GLU 61 HG3 -0.08 -0.04 -0.00 -0.04 2.34 2.18 2khaA6 GLY 62 H -0.17 0.17 0.08 -0.55 8.43 7.96 2khaA6 GLY 62 HA2 -0.13 0.00 0.34 -0.51 4.01 3.71 2khaA6 GLY 62 HA3 -0.09 0.20 0.47 -0.51 4.01 4.08 2khaA6 ARG 63 H -0.14 -0.20 -0.63 -0.55 8.46 6.94 2khaA6 ARG 63 HA 0.06 0.03 0.83 -0.75 4.34 4.51 2khaA6 ARG 63 HB2 -0.05 0.10 -0.14 -0.04 1.90 1.78 2khaA6 ARG 63 HB3 -0.02 0.06 -0.10 -0.04 1.80 1.69 2khaA6 ARG 63 HG2 -0.00 -0.08 -0.39 -0.04 1.67 1.16 2khaA6 ARG 63 HG3 -0.01 0.23 0.18 -0.04 1.67 2.03 2khaA6 ARG 63 HD2 -0.03 0.05 -0.10 -0.04 3.22 3.09 2khaA6 ARG 63 HD3 -0.02 -0.00 -0.09 -0.04 3.22 3.06 2khaA6 TRP 64 H 0.35 0.41 0.26 -0.55 7.97 8.44 2khaA6 TRP 64 HA -0.07 -0.00 0.65 -0.75 4.62 4.44 2khaA6 TRP 64 HB2 -0.64 0.02 -0.03 -0.04 3.23 2.54 2khaA6 TRP 64 HB3 -0.04 0.07 -0.04 -0.04 3.23 3.19 2khaA6 TRP 64 HD1 -0.15 0.11 0.07 -0.04 7.22 7.20 2khaA6 TRP 64 HE1 0.13 -0.14 -0.07 -0.04 10.20 10.07 2khaA6 TRP 64 HE3 0.18 0.09 -0.20 -0.04 7.59 7.62 2khaA6 TRP 64 HZ2 0.20 -0.06 -0.50 -0.04 7.44 7.03 2khaA6 TRP 64 HZ3 0.12 -0.07 -0.76 -0.04 7.13 6.39 2khaA6 TRP 64 HH2 0.11 0.29 -0.74 -0.04 7.19 6.80 2khaA6 THR 65 H 0.18 0.21 0.11 -0.55 8.28 8.24 2khaA6 THR 65 HA 0.03 0.42 0.93 -0.75 4.39 5.02 2khaA6 THR 65 HB 0.01 -0.01 0.12 -0.04 4.32 4.41 2khaA6 THR 65 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.07 2khaA6 PHE 66 H 0.07 0.41 -0.02 -0.55 8.34 8.24 2khaA6 PHE 66 HA 0.03 0.23 0.90 -0.75 4.62 5.02 2khaA6 PHE 66 HB2 0.04 0.00 -0.12 -0.04 3.15 3.03 2khaA6 PHE 66 HB3 -0.30 -0.08 0.09 -0.04 3.06 2.72 2khaA6 PHE 66 HD2 -0.13 -0.01 -0.07 -0.04 7.28 7.03 2khaA6 PHE 66 HE2 0.23 -0.01 -0.12 -0.04 7.38 7.43 2khaA6 PHE 66 HZ 0.18 0.01 -0.15 -0.04 7.32 7.32 2khaA6 ARG 67 H -0.12 0.27 -0.04 -0.55 8.46 8.02 2khaA6 ARG 67 HA -0.27 0.36 0.97 -0.75 4.34 4.64 2khaA6 ARG 67 HB2 -0.10 0.00 0.10 -0.04 1.90 1.86 2khaA6 ARG 67 HB3 -0.11 -0.02 -0.02 -0.04 1.80 1.62 2khaA6 ARG 67 HG2 -0.13 0.12 0.09 -0.04 1.67 1.71 2khaA6 ARG 67 HG3 -0.10 -0.02 -0.03 -0.04 1.67 1.48 2khaA6 ARG 67 HD2 -0.05 0.03 -0.05 -0.04 3.22 3.11 2khaA6 ARG 67 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.03 2khaA6 ASP 68 H -0.27 0.70 0.35 -0.55 8.40 8.63 2khaA6 ASP 68 HA -0.16 0.17 0.87 -0.75 4.63 4.77 2khaA6 ASP 68 HB2 -0.01 -0.07 -0.04 -0.04 2.71 2.56 2khaA6 ASP 68 HB3 -0.41 0.11 -0.14 -0.04 2.70 2.22 2khaA6 ARG 69 H -0.04 0.26 0.09 -0.55 8.46 8.22 2khaA6 ARG 69 HA 0.02 0.09 0.90 -0.75 4.34 4.60 2khaA6 ARG 69 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 2khaA6 ARG 69 HB3 0.01 0.05 0.20 -0.04 1.80 2.01 2khaA6 ARG 69 HG2 0.01 0.05 0.08 -0.04 1.67 1.77 2khaA6 ARG 69 HG3 0.02 -0.04 0.06 -0.04 1.67 1.67 2khaA6 ARG 69 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2khaA6 ARG 69 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 2khaA6 ASN 70 H 0.05 0.01 -0.72 -0.55 8.53 7.32 2khaA6 ASN 70 HA 0.04 0.29 0.80 -0.75 4.76 5.13 2khaA6 ASN 70 HB2 0.03 -0.06 -0.08 -0.04 2.88 2.72 2khaA6 ASN 70 HB3 0.05 -0.00 0.06 -0.04 2.79 2.86 2khaA6 ASN 70 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 2khaA6 ASN 70 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2khaA6 ALA 71 H 0.14 0.20 -0.39 -0.55 8.40 7.79 2khaA6 ALA 71 HA 0.17 0.18 0.83 -0.75 4.34 4.76 2khaA6 ALA 71 HB3 0.58 -0.00 -0.11 -0.04 1.41 1.84 2khaA6 LYS 72 H 0.09 0.18 0.02 -0.55 8.42 8.15 2khaA6 LYS 72 HA 0.11 0.19 0.64 -0.75 4.32 4.50 2khaA6 LYS 72 HB2 0.03 0.00 0.06 -0.04 1.87 1.93 2khaA6 LYS 72 HB3 0.05 -0.02 0.21 -0.04 1.79 1.98 2khaA6 LYS 72 HG2 0.06 0.11 -0.05 -0.04 1.46 1.54 2khaA6 LYS 72 HG3 0.03 -0.00 0.00 -0.04 1.46 1.45 2khaA6 LYS 72 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2khaA6 LYS 72 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2khaA6 LYS 72 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 2khaA6 LYS 72 HE3 0.06 0.05 -0.09 -0.04 2.99 2.97 2khaA6 LEU 73 H 0.26 0.36 0.00 -0.55 8.37 8.44 2khaA6 LEU 73 HA 0.28 0.06 0.53 -0.75 4.35 4.46 2khaA6 LEU 73 HB2 0.43 0.08 0.03 -0.04 1.64 2.13 2khaA6 LEU 73 HB3 0.18 0.01 -0.01 -0.04 1.64 1.77 2khaA6 LEU 73 HG 0.47 -0.08 -0.23 -0.04 1.64 1.76 2khaA6 LEU 73 HD13 0.28 0.00 0.03 -0.04 0.93 1.20 2khaA6 LEU 73 HD23 0.64 -0.01 -0.13 -0.04 0.89 1.35 2khaA6 LYS 74 H 0.20 0.14 0.14 -0.55 8.42 8.35 2khaA6 LYS 74 HA 0.25 0.20 0.90 -0.75 4.32 4.92 2khaA6 LYS 74 HB2 0.12 0.07 -0.14 -0.04 1.87 1.88 2khaA6 LYS 74 HB3 0.11 -0.07 -0.01 -0.04 1.79 1.79 2khaA6 LYS 74 HG2 0.08 0.07 -0.05 -0.04 1.46 1.53 2khaA6 LYS 74 HG3 0.10 -0.06 0.13 -0.04 1.46 1.59 2khaA6 LYS 74 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 2khaA6 LYS 74 HD3 0.07 0.03 -0.04 -0.04 1.68 1.69 2khaA6 LYS 74 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 2khaA6 LYS 74 HE3 0.05 0.01 -0.02 -0.04 2.99 2.99 2khaA6 LEU 75 H 0.21 0.14 0.12 -0.55 8.37 8.30 2khaA6 LEU 75 HA 0.35 0.45 0.51 -0.75 4.35 4.90 2khaA6 LEU 75 HB2 0.18 -0.02 0.11 -0.04 1.64 1.88 2khaA6 LEU 75 HB3 0.11 -0.03 0.10 -0.04 1.64 1.77 2khaA6 LEU 75 HG 0.10 -0.05 0.02 -0.04 1.64 1.67 2khaA6 LEU 75 HD13 0.08 -0.09 -0.03 -0.04 0.93 0.84 2khaA6 LEU 75 HD23 0.37 0.05 -0.18 -0.04 0.89 1.08 2khaA6 GLY 76 H 0.04 0.33 -0.22 -0.55 8.43 8.04 2khaA6 GLY 76 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 2khaA6 GLY 76 HA3 0.03 0.17 0.65 -0.51 4.01 4.34 2khaA6 ASP 77 H 0.04 0.28 -0.75 -0.55 8.40 7.42 2khaA6 ASP 77 HA 0.04 0.04 0.33 -0.75 4.63 4.29 2khaA6 ASP 77 HB2 0.07 0.02 -0.02 -0.04 2.71 2.74 2khaA6 ASP 77 HB3 0.04 -0.00 -0.01 -0.04 2.70 2.68 2khaA6 LYS 78 H 0.08 0.11 0.18 -0.55 8.42 8.24 2khaA6 LYS 78 HA -0.07 0.17 1.00 -0.75 4.32 4.67 2khaA6 LYS 78 HB2 0.08 0.05 0.09 -0.04 1.87 2.05 2khaA6 LYS 78 HB3 0.29 -0.09 0.08 -0.04 1.79 2.03 2khaA6 LYS 78 HG2 -0.29 0.06 0.11 -0.04 1.46 1.30 2khaA6 LYS 78 HG3 -0.11 0.05 0.26 -0.04 1.46 1.63 2khaA6 LYS 78 HD2 0.04 0.02 0.04 -0.04 1.69 1.74 2khaA6 LYS 78 HD3 0.15 -0.02 0.03 -0.04 1.68 1.80 2khaA6 LYS 78 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2khaA6 LYS 78 HE3 -0.13 0.03 0.05 -0.04 2.99 2.91 2khaA6 ILE 79 H -0.08 0.49 0.41 -0.55 8.25 8.52 2khaA6 ILE 79 HA 0.37 0.10 1.04 -0.75 4.18 4.94 2khaA6 ILE 79 HB 0.46 -0.17 0.07 -0.04 1.89 2.21 2khaA6 ILE 79 HG12 -0.07 -0.09 -0.86 -0.04 1.49 0.43 2khaA6 ILE 79 HG13 -0.08 0.01 -0.55 -0.04 1.21 0.55 2khaA6 ILE 79 HG23 0.73 -0.02 -0.22 -0.04 0.93 1.39 2khaA6 ILE 79 HD13 0.46 0.01 -0.24 -0.04 0.88 1.08 2khaA6 TYR 80 H 0.57 0.43 0.21 -0.55 8.29 8.95 2khaA6 TYR 80 HA 0.16 0.32 0.83 -0.75 4.56 5.12 2khaA6 TYR 80 HB2 0.14 0.28 0.01 -0.04 3.06 3.45 2khaA6 TYR 80 HB3 0.11 -0.04 0.02 -0.04 2.98 3.02 2khaA6 TYR 80 HD2 0.08 -0.04 -0.15 -0.04 7.15 7.01 2khaA6 TYR 80 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 2khaA6 PHE 81 H -0.13 0.53 0.08 -0.55 8.34 8.27 2khaA6 PHE 81 HA 0.18 0.08 0.67 -0.75 4.62 4.81 2khaA6 PHE 81 HB2 -0.01 0.14 0.18 -0.04 3.15 3.42 2khaA6 PHE 81 HB3 0.15 -0.10 0.05 -0.04 3.06 3.12 2khaA6 PHE 81 HD2 0.31 -0.06 -0.49 -0.04 7.28 6.99 2khaA6 PHE 81 HE2 0.21 -0.03 -0.34 -0.04 7.38 7.18 2khaA6 PHE 81 HZ 0.11 0.21 -0.14 -0.04 7.32 7.46 2khaA6 TRP 82 H 0.04 0.87 0.38 -0.55 7.97 8.71 2khaA6 TRP 82 HA 0.09 0.35 0.75 -0.75 4.62 5.05 2khaA6 TRP 82 HB2 0.03 -0.02 -0.02 -0.04 3.23 3.17 2khaA6 TRP 82 HB3 0.01 -0.08 0.00 -0.04 3.23 3.13 2khaA6 TRP 82 HD1 0.00 -0.08 -0.17 -0.04 7.22 6.93 2khaA6 TRP 82 HE1 -0.36 0.18 -0.17 -0.04 10.20 9.81 2khaA6 TRP 82 HE3 0.02 0.05 -0.46 -0.04 7.59 7.15 2khaA6 TRP 82 HZ2 -0.30 0.09 -0.20 -0.04 7.44 6.98 2khaA6 TRP 82 HZ3 -0.09 -0.04 -0.23 -0.04 7.13 6.74 2khaA6 TRP 82 HH2 -0.01 -0.00 -0.16 -0.04 7.19 6.98 2khaA6 THR 83 H 0.33 0.27 0.13 -0.55 8.28 8.46 2khaA6 THR 83 HA -0.10 0.32 1.16 -0.75 4.39 5.01 2khaA6 THR 83 HB 0.33 0.04 -0.04 -0.04 4.32 4.60 2khaA6 THR 83 HG23 0.32 -0.01 -0.12 -0.04 1.22 1.37 2khaA6 TYR 84 H -0.12 0.84 0.40 -0.55 8.29 8.86 2khaA6 TYR 84 HA 0.10 0.30 1.07 -0.75 4.56 5.28 2khaA6 TYR 84 HB2 0.44 0.02 -0.20 -0.04 3.06 3.27 2khaA6 TYR 84 HB3 0.02 -0.09 0.08 -0.04 2.98 2.95 2khaA6 TYR 84 HD2 0.07 0.02 -0.30 -0.04 7.15 6.90 2khaA6 TYR 84 HE2 -0.03 -0.01 -0.26 -0.04 6.85 6.50 2khaA6 VAL 85 H -0.39 0.53 0.42 -0.55 8.24 8.25 2khaA6 VAL 85 HA -0.45 0.50 1.28 -0.75 4.13 4.71 2khaA6 VAL 85 HB -0.76 -0.03 0.07 -0.04 2.12 1.36 2khaA6 VAL 85 HG13 -0.32 0.08 -0.03 -0.04 0.97 0.66 2khaA6 VAL 85 HG23 -1.46 -0.06 -0.20 -0.04 0.95 -0.81 2khaA6 ILE 86 H -0.28 0.21 0.29 -0.55 8.25 7.93 2khaA6 ILE 86 HA -0.20 0.16 0.71 -0.75 4.18 4.10 2khaA6 ILE 86 HB -0.02 -0.13 0.23 -0.04 1.89 1.92 2khaA6 ILE 86 HG12 -0.38 0.04 -0.48 -0.04 1.49 0.62 2khaA6 ILE 86 HG13 -0.08 0.05 -0.12 -0.04 1.21 1.03 2khaA6 ILE 86 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 2khaA6 ILE 86 HD13 -0.44 0.04 -0.09 -0.04 0.88 0.35 2khaA6 LYS 87 H 0.07 0.51 -0.23 -0.55 8.42 8.22 2khaA6 LYS 87 HA 0.29 0.14 0.88 -0.75 4.32 4.88 2khaA6 LYS 87 HB2 0.48 -0.04 -0.01 -0.04 1.87 2.27 2khaA6 LYS 87 HB3 0.28 0.06 0.21 -0.04 1.79 2.30 2khaA6 LYS 87 HG2 0.30 0.21 -0.19 -0.04 1.46 1.74 2khaA6 LYS 87 HG3 0.38 0.05 -0.09 -0.04 1.46 1.75 2khaA6 LYS 87 HD2 0.15 -0.04 0.01 -0.04 1.69 1.77 2khaA6 LYS 87 HD3 0.09 0.09 0.02 -0.04 1.68 1.84 2khaA6 LYS 87 HE2 0.19 -0.07 0.05 -0.04 2.99 3.11 2khaA6 LYS 87 HE3 0.08 -0.02 0.03 -0.04 2.99 3.04 2khaA6 ASP 88 H 0.12 0.17 -0.24 -0.55 8.40 7.90 2khaA6 ASP 88 HA 0.07 0.02 0.29 -0.75 4.63 4.25 2khaA6 ASP 88 HB2 0.08 0.01 -0.22 -0.04 2.71 2.54 2khaA6 ASP 88 HB3 0.08 0.18 0.29 -0.04 2.70 3.20 2khaA6 GLY 89 H 0.05 0.02 -0.07 -0.55 8.43 7.88 2khaA6 GLY 89 HA2 0.03 -0.01 0.26 -0.51 4.01 3.77 2khaA6 GLY 89 HA3 0.03 0.16 0.43 -0.51 4.01 4.12 2khaA6 LEU 90 H 0.04 -0.16 -0.60 -0.55 8.37 7.10 2khaA6 LEU 90 HA -0.06 0.21 0.71 -0.75 4.35 4.46 2khaA6 LEU 90 HB2 0.21 -0.05 0.12 -0.04 1.64 1.88 2khaA6 LEU 90 HB3 0.20 0.01 0.07 -0.04 1.64 1.88 2khaA6 LEU 90 HG 0.08 0.13 -0.77 -0.04 1.64 1.04 2khaA6 LEU 90 HD13 0.13 -0.02 0.03 -0.04 0.93 1.03 2khaA6 LEU 90 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 2khaA6 GLY 91 H -0.13 0.15 -0.01 -0.55 8.43 7.90 2khaA6 GLY 91 HA2 -0.24 0.11 0.79 -0.51 4.01 4.17 2khaA6 GLY 91 HA3 -0.27 0.03 0.44 -0.51 4.01 3.70 2khaA6 TYR 92 H -0.14 0.29 0.34 -0.55 8.29 8.22 2khaA6 TYR 92 HA 0.16 0.14 0.68 -0.75 4.56 4.78 2khaA6 TYR 92 HB2 -0.07 -0.06 -0.11 -0.04 3.06 2.78 2khaA6 TYR 92 HB3 0.01 -0.02 0.12 -0.04 2.98 3.05 2khaA6 TYR 92 HD2 -0.02 -0.10 -0.16 -0.04 7.15 6.83 2khaA6 TYR 92 HE2 0.05 -0.04 -0.09 -0.04 6.85 6.73 2khaA6 ARG 93 H 0.23 0.22 0.25 -0.55 8.46 8.60 2khaA6 ARG 93 HA 0.31 0.30 1.29 -0.75 4.34 5.48 2khaA6 ARG 93 HB2 0.45 0.09 0.03 -0.04 1.90 2.43 2khaA6 ARG 93 HB3 0.38 -0.09 -0.05 -0.04 1.80 1.99 2khaA6 ARG 93 HG2 0.08 -0.05 0.14 -0.04 1.67 1.80 2khaA6 ARG 93 HG3 0.07 -0.08 -0.08 -0.04 1.67 1.53 2khaA6 ARG 93 HD2 -0.24 0.04 -0.11 -0.04 3.22 2.86 2khaA6 ARG 93 HD3 -0.21 -0.01 -0.06 -0.04 3.22 2.90 2khaA6 GLN 94 H 0.26 0.51 0.28 -0.55 8.47 8.97 2khaA6 GLN 94 HA 0.11 0.21 0.98 -0.75 4.36 4.91 2khaA6 GLN 94 HB2 0.12 0.16 0.04 -0.04 2.15 2.43 2khaA6 GLN 94 HB3 0.19 -0.19 0.31 -0.04 2.02 2.29 2khaA6 GLN 94 HG2 0.06 0.11 0.04 -0.04 2.40 2.57 2khaA6 GLN 94 HG3 0.06 0.09 0.06 -0.04 2.39 2.56 2khaA6 GLN 94 HE21 0.02 0.10 0.03 -0.04 6.97 7.07 2khaA6 GLN 94 HE22 0.07 -0.04 0.09 -0.04 7.69 7.77 2khaA6 ASP 95 H 0.11 0.25 -0.06 -0.55 8.40 8.15 2khaA6 ASP 95 HA 0.27 0.05 0.73 -0.75 4.63 4.93 2khaA6 ASP 95 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.82 2khaA6 ASP 95 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 2khaA6 ASN 96 H 0.08 0.14 0.29 -0.55 8.53 8.50 2khaA6 ASN 96 HA 0.05 0.02 0.49 -0.75 4.76 4.56 2khaA6 ASN 96 HB2 0.01 -0.08 0.01 -0.04 2.88 2.78 2khaA6 ASN 96 HB3 0.01 0.23 0.03 -0.04 2.79 3.02 2khaA6 ASN 96 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 2khaA6 ASN 96 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2khaA6 GLY 97 H -0.08 0.25 -0.17 -0.55 8.43 7.88 2khaA6 GLY 97 HA2 -0.25 0.07 0.42 -0.51 4.01 3.74 2khaA6 GLY 97 HA3 -0.79 -0.01 0.28 -0.51 4.01 2.98 2khaA6 GLU 98 H -0.34 0.23 0.23 -0.55 8.60 8.18 2khaA6 GLU 98 HA -0.15 0.17 0.64 -0.75 4.29 4.20 2khaA6 GLU 98 HB2 -0.22 0.01 0.18 -0.04 2.09 2.02 2khaA6 GLU 98 HB3 -0.19 0.13 -0.11 -0.04 1.99 1.79 2khaA6 GLU 98 HG2 -0.03 -0.06 0.11 -0.04 2.34 2.33 2khaA6 GLU 98 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.14 2khaA6 TRP 99 H 0.22 0.43 0.23 -0.55 7.97 8.30 2khaA6 TRP 99 HA 0.09 0.16 0.67 -0.75 4.62 4.78 2khaA6 TRP 99 HB2 0.30 0.11 -0.16 -0.04 3.23 3.43 2khaA6 TRP 99 HB3 0.18 -0.08 -0.14 -0.04 3.23 3.14 2khaA6 TRP 99 HD1 0.02 0.03 0.19 -0.04 7.22 7.43 2khaA6 TRP 99 HE1 -0.06 0.01 0.09 -0.04 10.20 10.19 2khaA6 TRP 99 HE3 -0.13 -0.09 -0.25 -0.04 7.59 7.08 2khaA6 TRP 99 HZ2 -0.16 -0.32 -0.08 -0.04 7.44 6.85 2khaA6 TRP 99 HZ3 -0.24 -0.03 -0.19 -0.04 7.13 6.62 2khaA6 TRP 99 HH2 -0.23 0.01 -0.64 -0.04 7.19 6.29 2khaA6 THR 100 H -1.10 0.19 0.18 -0.55 8.28 7.00 2khaA6 THR 100 HA -0.39 0.22 1.03 -0.75 4.39 4.49 2khaA6 THR 100 HB -0.21 0.05 0.03 -0.04 4.32 4.14 2khaA6 THR 100 HG23 -0.35 -0.00 -0.04 -0.04 1.22 0.79 2khaA6 VAL 101 H -0.36 0.39 0.21 -0.55 8.24 7.92 2khaA6 VAL 101 HA -0.78 0.22 0.83 -0.75 4.13 3.65 2khaA6 VAL 101 HB -0.14 0.07 0.13 -0.04 2.12 2.14 2khaA6 VAL 101 HG13 -0.32 -0.09 -0.05 -0.04 0.97 0.47 2khaA6 VAL 101 HG23 -0.27 -0.07 -0.57 -0.04 0.95 0.01 2khaA6 THR 102 H -0.25 0.07 0.08 -0.55 8.28 7.63 2khaA6 THR 102 HA -0.02 -0.06 0.51 -0.75 4.39 4.06 2khaA6 THR 102 HB -0.02 0.05 0.06 -0.04 4.32 4.37 2khaA6 THR 102 HG23 -0.05 0.02 0.10 -0.04 1.22 1.25 2khaA6 GLU 103 H -0.15 0.05 -0.46 -0.55 8.60 7.50 2khaA6 GLU 103 HA 0.20 0.21 0.73 -0.75 4.29 4.67 2khaA6 GLU 103 HB2 0.02 -0.05 -0.09 -0.04 2.09 1.92 2khaA6 GLU 103 HB3 0.08 0.02 0.10 -0.04 1.99 2.15 2khaA6 GLU 103 HG2 0.05 0.09 -0.01 -0.04 2.34 2.43 2khaA6 GLU 103 HG3 0.01 -0.12 -0.65 -0.04 2.34 1.54 2khaA6 PHE 104 H 0.27 0.22 0.19 -0.55 8.34 8.47 2khaA6 PHE 104 HA 0.12 0.19 0.99 -0.75 4.62 5.17 2khaA6 PHE 104 HB2 0.09 -0.08 0.00 -0.04 3.15 3.12 2khaA6 PHE 104 HB3 0.21 0.10 -0.10 -0.04 3.06 3.22 2khaA6 PHE 104 HD2 0.14 -0.03 -0.65 -0.04 7.28 6.70 2khaA6 PHE 104 HE2 0.09 0.01 -0.22 -0.04 7.38 7.21 2khaA6 PHE 104 HZ 0.09 -0.11 -0.60 -0.04 7.32 6.66 2khaA6 VAL 105 H 0.20 0.78 0.16 -0.55 8.24 8.82 2khaA6 VAL 105 HA 0.09 -0.13 0.83 -0.75 4.13 4.17 2khaA6 VAL 105 HB 0.06 -0.01 -0.38 -0.04 2.12 1.75 2khaA6 VAL 105 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.77 2khaA6 VAL 105 HG23 0.07 0.01 -0.38 -0.04 0.95 0.61 2khaA6 ASN 106 H 0.06 1.26 0.28 -0.55 8.53 9.58 2khaA6 ASN 106 HA 0.08 0.17 0.76 -0.75 4.76 5.02 2khaA6 ASN 106 HB2 0.03 0.22 0.03 -0.04 2.88 3.12 2khaA6 ASN 106 HB3 0.03 -0.24 0.08 -0.04 2.79 2.62 2khaA6 ASN 106 HD21 0.02 -0.03 0.02 -0.04 7.03 6.99 2khaA6 ASN 106 HD22 0.02 0.09 0.04 -0.04 7.74 7.84 2khaA6 GLU 107 H 0.07 0.24 0.19 -0.55 8.60 8.55 2khaA6 GLU 107 HA 0.04 0.09 0.30 -0.75 4.29 3.97 2khaA6 GLU 107 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 2khaA6 GLU 107 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 2khaA6 GLU 107 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 2khaA6 GLU 107 HG3 0.08 0.00 0.15 -0.04 2.34 2.53 2khaA6 ASP 108 H 0.03 -0.10 -0.72 -0.55 8.40 7.06 2khaA6 ASP 108 HA 0.01 0.13 0.42 -0.75 4.63 4.44 2khaA6 ASP 108 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2khaA6 ASP 108 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.57 2khaA6 GLY 109 H 0.02 0.41 -0.15 -0.55 8.43 8.17 2khaA6 GLY 109 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 2khaA6 GLY 109 HA3 -0.00 0.22 0.87 -0.51 4.01 4.59 2khaA6 THR 110 H 0.02 -0.01 0.13 -0.55 8.28 7.88 2khaA6 THR 110 HA 0.02 0.24 0.77 -0.75 4.39 4.67 2khaA6 THR 110 HB 0.01 0.05 0.09 -0.04 4.32 4.43 2khaA6 THR 110 HG23 0.01 0.02 -0.34 -0.04 1.22 0.86 2khaA6 PRO 111 HA 0.06 0.02 0.35 -0.51 4.44 4.36 2khaA6 PRO 111 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 2khaA6 PRO 111 HB3 0.04 0.07 0.03 -0.04 2.02 2.11 2khaA6 PRO 111 HG2 0.02 0.05 0.05 -0.04 2.03 2.12 2khaA6 PRO 111 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 2khaA6 PRO 111 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 2khaA6 PRO 111 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 2khaA6 ALA 112 H 0.07 0.74 0.61 -0.55 8.40 9.27 2khaA6 ALA 112 HA 0.01 -0.07 0.37 -0.75 4.34 3.89 2khaA6 ALA 112 HB3 -0.03 -0.01 -0.08 -0.04 1.41 1.25 2khaA6 ASP 113 H -0.01 0.12 0.29 -0.55 8.40 8.24 2khaA6 ASP 113 HA -0.02 0.19 0.93 -0.75 4.63 4.98 2khaA6 ASP 113 HB2 -0.00 0.16 0.05 -0.04 2.71 2.87 2khaA6 ASP 113 HB3 -0.01 -0.11 0.03 -0.04 2.70 2.57 2khaA6 THR 114 H -0.03 0.17 0.08 -0.55 8.28 7.96 2khaA6 THR 114 HA -0.04 0.21 0.77 -0.75 4.39 4.58 2khaA6 THR 114 HB -0.02 0.01 0.21 -0.04 4.32 4.48 2khaA6 THR 114 HG23 -0.05 0.01 0.03 -0.04 1.22 1.17 2khaA6 SER 115 H -0.01 0.06 -0.59 -0.55 8.46 7.37 2khaA6 SER 115 HA -0.01 0.06 0.32 -0.75 4.49 4.11 2khaA6 SER 115 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.88 2khaA6 SER 115 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2khaA6 LEU 116 H -0.00 0.10 -0.01 -0.55 8.37 7.91 2khaA6 LEU 116 HA -0.00 0.04 0.40 -0.75 4.35 4.04 2khaA6 LEU 116 HB2 -0.01 0.20 -0.36 -0.04 1.64 1.43 2khaA6 LEU 116 HB3 -0.00 -0.03 0.17 -0.04 1.64 1.73 2khaA6 LEU 116 HG -0.00 -0.02 0.02 -0.04 1.64 1.60 2khaA6 LEU 116 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2khaA6 LEU 116 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 2khaA6 GLU 117 H -0.00 0.15 -0.04 -0.55 8.60 8.16 2khaA6 GLU 117 HA -0.00 0.24 0.79 -0.75 4.29 4.57 2khaA6 GLU 117 HB2 -0.00 -0.09 -0.16 -0.04 2.09 1.80 2khaA6 GLU 117 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.09 2khaA6 GLU 117 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.27 2khaA6 GLU 117 HG3 -0.00 0.09 0.08 -0.04 2.34 2.46 2khaA6 PRO 118 HA 0.00 0.11 0.24 -0.51 4.44 4.28 2khaA6 PRO 118 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 2khaA6 PRO 118 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2khaA6 PRO 118 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 2khaA6 PRO 118 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 2khaA6 PRO 118 HD2 -0.00 0.15 0.11 -0.04 3.68 3.90 2khaA6 PRO 118 HD3 -0.00 0.11 -0.09 -0.04 3.65 3.63