============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 3 0.900 45.218 -16.616 17.019 -99.200 -91.000 TYR 7 0.840 30.511 -21.868 19.947 -99.200 -91.000 PHE 8 1.000 33.551 -28.130 14.747 -99.200 -91.000 TYR 9 0.840 24.731 -25.843 17.134 -99.200 -91.000 PHE 22 1.000 22.264 -29.194 19.645 -99.200 -91.000 TYR 27 0.840 37.475 -28.591 18.988 -99.200 -91.000 PHE 33 1.000 35.375 -22.179 23.420 -99.200 -91.000 PHE 36 1.000 23.434 -28.968 26.078 -99.200 -91.000 TRP 51 1.040 41.614 -20.842 27.243 -99.200 -91.000 TRP6 51 1.020 39.756 -20.405 25.846 -99.200 -91.000 TYR 59 0.840 30.415 -17.850 28.222 -99.200 -91.000 TRP 60 1.040 30.138 -20.586 32.598 -99.200 -91.000 TRP6 60 1.020 31.098 -22.004 30.967 -99.200 -91.000 TYR 74 0.840 20.103 -27.728 14.925 -99.200 -91.000 TYR 84 0.840 11.665 -29.364 3.773 -99.200 -91.000 TYR 85 0.840 16.451 -34.738 1.674 -99.200 -91.000 HIS 93 0.900 17.115 -40.363 8.129 -99.200 -91.000 TYR 99 0.840 27.401 -21.024 15.312 -99.200 -91.000 TYR 113 0.840 34.480 -20.479 7.681 -99.200 -91.000 TYR 116 0.840 22.381 -25.309 9.328 -99.200 -91.000 TYR 118 0.840 18.690 -35.484 6.393 -99.200 -91.000 TYR 123 0.840 18.845 -29.181 3.989 -99.200 -91.000 TRP 133 1.040 20.939 -18.262 3.486 -99.200 -91.000 TRP6 133 1.020 21.988 -19.131 5.419 -99.200 -91.000 TRP 147 1.040 16.486 -20.805 7.028 -99.200 -91.000 TRP6 147 1.020 18.548 -21.907 7.384 -99.200 -91.000 TYR 159 0.840 27.995 -15.504 16.546 -99.200 -91.000 TYR 171 0.840 35.593 -17.017 24.227 -99.200 -91.000 HIS 188 0.900 61.475 -39.979 18.616 -99.200 -91.000 HIS 191 0.900 66.875 -49.812 11.398 -99.200 -91.000 HIS 192 0.900 60.234 -49.123 14.170 -99.200 -91.000 HIS 197 0.900 68.300 -58.519 0.727 -99.200 -91.000 TRP 204 1.040 58.289 -41.949 15.748 -99.200 -91.000 TRP6 204 1.020 56.219 -42.722 16.585 -99.200 -91.000 PHE 208 1.000 52.174 -32.018 15.861 -99.200 -91.000 TYR 209 0.840 47.254 -25.442 20.109 -99.200 -91.000 TRP 217 1.040 60.088 -40.303 5.772 -99.200 -91.000 TRP6 217 1.020 62.317 -40.387 6.562 -99.200 -91.000 PHE 241 1.000 46.110 -31.271 18.108 -99.200 -91.000 TRP 244 1.040 53.331 -43.007 13.208 -99.200 -91.000 TRP6 244 1.020 53.159 -44.277 11.221 -99.200 -91.000 TYR 257 0.840 65.159 -43.333 1.427 -99.200 -91.000 HIS 260 0.900 63.295 -31.764 3.647 -99.200 -91.000 HIS 263 0.900 54.077 -26.721 14.877 -99.200 -91.000 TRP 274 1.040 69.412 -45.044 11.229 -99.200 -91.000 TRP6 274 1.020 68.694 -45.596 13.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kprA1 GLY 1 HA2 -0.06 -0.02 0.21 -0.51 4.01 3.63 3kprA1 GLY 1 HA3 -0.07 -0.10 0.16 -0.51 4.01 3.49 3kprA1 SER 2 H -0.17 0.11 0.11 -0.55 8.46 7.96 3kprA1 SER 2 HA -0.11 0.17 0.74 -0.75 4.49 4.53 3kprA1 SER 2 HB2 -0.09 -0.06 0.10 -0.04 3.95 3.85 3kprA1 SER 2 HB3 -0.05 0.03 0.11 -0.04 3.93 3.98 3kprA1 HIS 3 H 0.01 0.40 0.31 -0.55 8.41 8.58 3kprA1 HIS 3 HA 0.01 0.15 0.79 -0.75 4.63 4.82 3kprA1 HIS 3 HB2 -0.02 -0.03 -0.06 -0.04 3.26 3.11 3kprA1 HIS 3 HB3 -0.00 -0.07 0.06 -0.04 3.20 3.14 3kprA1 HIS 3 HD2 -0.03 0.02 -0.22 -0.04 6.97 6.70 3kprA1 HIS 3 HE1 0.01 0.11 -0.05 -0.04 7.75 7.77 3kprA1 SER 4 H 0.14 0.20 0.25 -0.55 8.46 8.51 3kprA1 SER 4 HA 0.08 0.23 0.96 -0.75 4.49 5.00 3kprA1 SER 4 HB2 0.04 0.12 0.10 -0.04 3.95 4.18 3kprA1 SER 4 HB3 0.05 -0.00 -0.16 -0.04 3.93 3.78 3kprA1 MET 5 H 0.06 0.51 0.39 -0.55 8.47 8.89 3kprA1 MET 5 HA 0.11 0.36 1.11 -0.75 4.52 5.34 3kprA1 MET 5 HB2 0.08 -0.00 0.04 -0.04 2.15 2.23 3kprA1 MET 5 HB3 0.07 -0.11 0.18 -0.04 2.03 2.13 3kprA1 MET 5 HG2 -0.04 -0.02 -0.11 -0.04 2.63 2.42 3kprA1 MET 5 HG3 0.17 0.10 0.08 -0.04 2.56 2.87 3kprA1 MET 5 HE3 0.27 0.01 -0.02 -0.04 2.10 2.32 3kprA1 ARG 6 H 0.01 0.68 0.40 -0.55 8.46 9.00 3kprA1 ARG 6 HA -0.26 0.20 0.95 -0.75 4.34 4.47 3kprA1 ARG 6 HB2 -0.09 -0.02 0.02 -0.04 1.90 1.77 3kprA1 ARG 6 HB3 -0.84 0.01 -0.06 -0.04 1.80 0.87 3kprA1 ARG 6 HG2 -0.07 -0.06 -0.51 -0.04 1.67 0.99 3kprA1 ARG 6 HG3 -0.06 0.02 -0.16 -0.04 1.67 1.42 3kprA1 ARG 6 HD2 -0.35 -0.04 -0.18 -0.04 3.22 2.60 3kprA1 ARG 6 HD3 -0.21 0.05 -0.16 -0.04 3.22 2.87 3kprA1 TYR 7 H -0.48 0.71 0.41 -0.55 8.29 8.39 3kprA1 TYR 7 HA -0.12 0.29 1.04 -0.75 4.56 5.01 3kprA1 TYR 7 HB2 -0.96 0.01 0.16 -0.04 3.06 2.23 3kprA1 TYR 7 HB3 -0.10 -0.01 -0.02 -0.04 2.98 2.82 3kprA1 TYR 7 HD2 -0.22 0.02 -0.13 -0.04 7.15 6.78 3kprA1 TYR 7 HE2 0.12 -0.02 -0.10 -0.04 6.85 6.80 3kprA1 PHE 8 H 0.29 0.69 0.37 -0.55 8.34 9.14 3kprA1 PHE 8 HA 0.06 0.28 1.21 -0.75 4.62 5.42 3kprA1 PHE 8 HB2 0.11 -0.06 0.18 -0.04 3.15 3.33 3kprA1 PHE 8 HB3 0.06 0.03 0.00 -0.04 3.06 3.11 3kprA1 PHE 8 HD2 0.12 0.05 -0.08 -0.04 7.28 7.34 3kprA1 PHE 8 HE2 -0.04 0.00 -0.12 -0.04 7.38 7.18 3kprA1 PHE 8 HZ -0.14 0.02 -0.12 -0.04 7.32 7.05 3kprA1 TYR 9 H 0.22 0.76 0.47 -0.55 8.29 9.19 3kprA1 TYR 9 HA -0.23 0.33 1.04 -0.75 4.56 4.95 3kprA1 TYR 9 HB2 0.01 -0.09 0.27 -0.04 3.06 3.21 3kprA1 TYR 9 HB3 -0.16 0.00 -0.02 -0.04 2.98 2.77 3kprA1 TYR 9 HD2 -0.04 -0.01 -0.31 -0.04 7.15 6.75 3kprA1 TYR 9 HE2 0.21 -0.02 -0.12 -0.04 6.85 6.88 3kprA1 THR 10 H -0.33 0.67 0.38 -0.55 8.28 8.45 3kprA1 THR 10 HA 0.04 0.21 0.86 -0.75 4.39 4.76 3kprA1 THR 10 HB -0.06 -0.05 0.14 -0.04 4.32 4.32 3kprA1 THR 10 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.08 3kprA1 ALA 11 H 0.11 0.70 0.33 -0.55 8.40 9.00 3kprA1 ALA 11 HA 0.16 0.42 1.08 -0.75 4.34 5.25 3kprA1 ALA 11 HB3 0.30 -0.03 0.05 -0.04 1.41 1.70 3kprA1 MET 12 H 0.10 0.58 0.25 -0.55 8.47 8.85 3kprA1 MET 12 HA 0.08 0.24 1.07 -0.75 4.52 5.16 3kprA1 MET 12 HB2 0.03 -0.05 -0.12 -0.04 2.15 1.98 3kprA1 MET 12 HB3 0.04 -0.04 0.15 -0.04 2.03 2.13 3kprA1 MET 12 HG2 0.02 0.03 -0.05 -0.04 2.63 2.59 3kprA1 MET 12 HG3 0.01 -0.05 -0.07 -0.04 2.56 2.41 3kprA1 MET 12 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.98 3kprA1 SER 13 H 0.10 0.52 0.31 -0.55 8.46 8.85 3kprA1 SER 13 HA 0.08 0.05 0.69 -0.75 4.49 4.55 3kprA1 SER 13 HB2 0.09 0.04 0.04 -0.04 3.95 4.08 3kprA1 SER 13 HB3 0.11 -0.02 0.09 -0.04 3.93 4.07 3kprA1 ARG 14 H 0.05 0.17 -0.14 -0.55 8.46 7.99 3kprA1 ARG 14 HA 0.02 0.15 0.68 -0.75 4.34 4.44 3kprA1 ARG 14 HB2 0.02 -0.03 -0.01 -0.04 1.90 1.84 3kprA1 ARG 14 HB3 0.02 0.02 -0.15 -0.04 1.80 1.65 3kprA1 ARG 14 HG2 0.04 -0.10 -0.19 -0.04 1.67 1.38 3kprA1 ARG 14 HG3 0.03 0.06 -0.30 -0.04 1.67 1.41 3kprA1 ARG 14 HD2 0.01 0.07 0.01 -0.04 3.22 3.27 3kprA1 ARG 14 HD3 0.02 -0.10 -0.07 -0.04 3.22 3.03 3kprA1 PRO 15 HA 0.03 0.00 0.36 -0.51 4.44 4.32 3kprA1 PRO 15 HB2 0.03 0.02 0.07 -0.04 2.28 2.36 3kprA1 PRO 15 HB3 0.03 0.14 0.16 -0.04 2.02 2.31 3kprA1 PRO 15 HG2 0.05 0.02 -0.70 -0.04 2.03 1.36 3kprA1 PRO 15 HG3 0.06 0.06 -0.14 -0.04 2.03 1.97 3kprA1 PRO 15 HD2 0.03 0.09 -0.12 -0.04 3.68 3.64 3kprA1 PRO 15 HD3 0.05 0.06 -0.34 -0.04 3.65 3.38 3kprA1 GLY 16 H 0.02 0.14 0.17 -0.55 8.43 8.21 3kprA1 GLY 16 HA2 0.01 -0.03 0.44 -0.51 4.01 3.92 3kprA1 GLY 16 HA3 0.01 0.13 0.58 -0.51 4.01 4.22 3kprA1 ARG 17 H 0.01 0.43 -0.76 -0.55 8.46 7.59 3kprA1 ARG 17 HA 0.01 0.09 0.70 -0.75 4.34 4.38 3kprA1 ARG 17 HB2 0.01 0.06 0.01 -0.04 1.90 1.94 3kprA1 ARG 17 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 3kprA1 ARG 17 HG2 0.00 -0.01 -0.03 -0.04 1.67 1.59 3kprA1 ARG 17 HG3 0.01 0.02 -0.09 -0.04 1.67 1.57 3kprA1 ARG 17 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 3kprA1 ARG 17 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 3kprA1 GLY 18 H 0.01 0.09 -0.52 -0.55 8.43 7.46 3kprA1 GLY 18 HA2 0.01 -0.03 0.24 -0.51 4.01 3.72 3kprA1 GLY 18 HA3 0.01 0.13 0.56 -0.51 4.01 4.21 3kprA1 GLU 19 H 0.02 0.10 0.14 -0.55 8.60 8.31 3kprA1 GLU 19 HA 0.03 0.10 0.67 -0.75 4.29 4.34 3kprA1 GLU 19 HB2 0.04 0.05 0.13 -0.04 2.09 2.26 3kprA1 GLU 19 HB3 0.03 -0.06 0.08 -0.04 1.99 1.99 3kprA1 GLU 19 HG2 0.03 -0.06 0.07 -0.04 2.34 2.33 3kprA1 GLU 19 HG3 0.04 0.08 -0.15 -0.04 2.34 2.27 3kprA1 PRO 20 HA 0.07 0.16 0.53 -0.51 4.44 4.69 3kprA1 PRO 20 HB2 0.12 0.01 -0.12 -0.04 2.28 2.25 3kprA1 PRO 20 HB3 0.12 -0.02 -0.18 -0.04 2.02 1.89 3kprA1 PRO 20 HG2 0.07 -0.00 0.10 -0.04 2.03 2.16 3kprA1 PRO 20 HG3 0.07 -0.01 0.08 -0.04 2.03 2.13 3kprA1 PRO 20 HD2 0.05 0.11 0.20 -0.04 3.68 3.99 3kprA1 PRO 20 HD3 0.04 0.12 0.22 -0.04 3.65 3.99 3kprA1 ARG 21 H 0.07 0.65 0.33 -0.55 8.46 8.95 3kprA1 ARG 21 HA 0.08 0.10 0.79 -0.75 4.34 4.55 3kprA1 ARG 21 HB2 0.03 0.11 0.13 -0.04 1.90 2.12 3kprA1 ARG 21 HB3 0.03 -0.05 0.19 -0.04 1.80 1.93 3kprA1 ARG 21 HG2 -0.00 -0.04 -0.16 -0.04 1.67 1.43 3kprA1 ARG 21 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 3kprA1 ARG 21 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.24 3kprA1 ARG 21 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3kprA1 PHE 22 H 0.20 0.17 0.21 -0.55 8.34 8.37 3kprA1 PHE 22 HA 0.00 0.35 1.13 -0.75 4.62 5.35 3kprA1 PHE 22 HB2 0.04 0.02 -0.06 -0.04 3.15 3.11 3kprA1 PHE 22 HB3 0.11 -0.02 0.11 -0.04 3.06 3.22 3kprA1 PHE 22 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.02 3kprA1 PHE 22 HE2 -0.76 -0.05 -0.14 -0.04 7.38 6.39 3kprA1 PHE 22 HZ -2.11 -0.03 -0.12 -0.04 7.32 5.02 3kprA1 ILE 23 H -0.50 0.65 0.38 -0.55 8.25 8.23 3kprA1 ILE 23 HA -0.14 0.26 1.10 -0.75 4.18 4.65 3kprA1 ILE 23 HB -0.13 -0.03 0.15 -0.04 1.89 1.84 3kprA1 ILE 23 HG12 -0.09 -0.03 0.07 -0.04 1.49 1.40 3kprA1 ILE 23 HG13 -0.08 -0.10 -0.44 -0.04 1.21 0.55 3kprA1 ILE 23 HG23 -0.06 0.02 -0.03 -0.04 0.93 0.83 3kprA1 ILE 23 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 3kprA1 THR 24 H -0.01 0.69 0.40 -0.55 8.28 8.82 3kprA1 THR 24 HA 0.01 0.51 1.02 -0.75 4.39 5.18 3kprA1 THR 24 HB 0.12 -0.07 0.02 -0.04 4.32 4.34 3kprA1 THR 24 HG23 0.31 -0.01 -0.20 -0.04 1.22 1.28 3kprA1 VAL 25 H 0.24 0.47 0.35 -0.55 8.24 8.75 3kprA1 VAL 25 HA 0.04 0.27 0.94 -0.75 4.13 4.62 3kprA1 VAL 25 HB 0.03 0.05 0.07 -0.04 2.12 2.23 3kprA1 VAL 25 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 3kprA1 VAL 25 HG23 0.33 -0.01 0.01 -0.04 0.95 1.24 3kprA1 GLY 26 H -0.24 0.61 0.37 -0.55 8.43 8.62 3kprA1 GLY 26 HA2 -0.24 0.35 1.20 -0.51 4.01 4.81 3kprA1 GLY 26 HA3 -0.69 -0.04 0.39 -0.51 4.01 3.16 3kprA1 TYR 27 H 0.14 0.69 0.39 -0.55 8.29 8.96 3kprA1 TYR 27 HA 0.33 0.28 0.98 -0.75 4.56 5.40 3kprA1 TYR 27 HB2 0.27 -0.07 0.01 -0.04 3.06 3.23 3kprA1 TYR 27 HB3 0.23 0.16 -0.28 -0.04 2.98 3.05 3kprA1 TYR 27 HD2 0.32 -0.03 -0.51 -0.04 7.15 6.89 3kprA1 TYR 27 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 3kprA1 VAL 28 H 0.53 0.64 0.21 -0.55 8.24 9.07 3kprA1 VAL 28 HA 0.21 0.26 1.01 -0.75 4.13 4.85 3kprA1 VAL 28 HB 0.27 -0.00 0.15 -0.04 2.12 2.50 3kprA1 VAL 28 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 3kprA1 VAL 28 HG23 -0.11 -0.02 -0.04 -0.04 0.95 0.74 3kprA1 ASP 29 H 0.17 0.70 0.23 -0.55 8.40 8.96 3kprA1 ASP 29 HA 0.12 0.00 0.36 -0.75 4.63 4.36 3kprA1 ASP 29 HB2 0.29 0.14 0.28 -0.04 2.71 3.39 3kprA1 ASP 29 HB3 0.10 -0.01 0.23 -0.04 2.70 2.98 3kprA1 ASP 30 H 0.32 0.22 0.24 -0.55 8.40 8.63 3kprA1 ASP 30 HA 0.27 0.19 0.81 -0.75 4.63 5.14 3kprA1 ASP 30 HB2 0.09 0.03 0.16 -0.04 2.71 2.95 3kprA1 ASP 30 HB3 0.32 0.03 0.21 -0.04 2.70 3.23 3kprA1 THR 31 H 0.50 0.55 -0.13 -0.55 8.28 8.66 3kprA1 THR 31 HA 0.35 0.16 0.98 -0.75 4.39 5.13 3kprA1 THR 31 HB 0.44 0.04 0.19 -0.04 4.32 4.95 3kprA1 THR 31 HG23 0.28 0.01 -0.09 -0.04 1.22 1.38 3kprA1 LEU 32 H 0.07 0.17 0.14 -0.55 8.37 8.20 3kprA1 LEU 32 HA -0.63 0.21 0.79 -0.75 4.35 3.97 3kprA1 LEU 32 HB2 -0.58 -0.01 0.08 -0.04 1.64 1.09 3kprA1 LEU 32 HB3 -0.16 0.03 0.13 -0.04 1.64 1.59 3kprA1 LEU 32 HG -0.27 -0.06 -0.19 -0.04 1.64 1.07 3kprA1 LEU 32 HD13 -0.48 0.08 0.08 -0.04 0.93 0.57 3kprA1 LEU 32 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 3kprA1 PHE 33 H -0.37 0.41 0.36 -0.55 8.34 8.20 3kprA1 PHE 33 HA -0.35 0.13 0.75 -0.75 4.62 4.41 3kprA1 PHE 33 HB2 -0.99 -0.09 0.09 -0.04 3.15 2.13 3kprA1 PHE 33 HB3 -0.34 0.08 -0.21 -0.04 3.06 2.55 3kprA1 PHE 33 HD2 -0.12 0.00 -0.17 -0.04 7.28 6.95 3kprA1 PHE 33 HE2 -0.01 0.03 -0.29 -0.04 7.38 7.07 3kprA1 PHE 33 HZ -0.01 -0.00 -0.11 -0.04 7.32 7.16 3kprA1 VAL 34 H -0.64 0.22 0.34 -0.55 8.24 7.61 3kprA1 VAL 34 HA -0.02 0.39 0.89 -0.75 4.13 4.63 3kprA1 VAL 34 HB -0.23 -0.01 -0.26 -0.04 2.12 1.59 3kprA1 VAL 34 HG13 -0.34 -0.02 -0.11 -0.04 0.97 0.46 3kprA1 VAL 34 HG23 0.31 0.03 -0.05 -0.04 0.95 1.20 3kprA1 ARG 35 H 0.07 0.48 0.34 -0.55 8.46 8.80 3kprA1 ARG 35 HA 0.03 0.27 0.92 -0.75 4.34 4.81 3kprA1 ARG 35 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 3kprA1 ARG 35 HB3 -0.05 0.01 -0.10 -0.04 1.80 1.61 3kprA1 ARG 35 HG2 -0.05 0.05 -0.17 -0.04 1.67 1.47 3kprA1 ARG 35 HG3 0.00 -0.08 0.01 -0.04 1.67 1.57 3kprA1 ARG 35 HD2 -0.05 0.00 -0.07 -0.04 3.22 3.06 3kprA1 ARG 35 HD3 -0.05 0.03 -0.08 -0.04 3.22 3.08 3kprA1 PHE 36 H 0.11 0.64 0.40 -0.55 8.34 8.94 3kprA1 PHE 36 HA 0.01 0.19 0.56 -0.75 4.62 4.63 3kprA1 PHE 36 HB2 0.05 0.04 -0.14 -0.04 3.15 3.06 3kprA1 PHE 36 HB3 0.02 -0.08 0.02 -0.04 3.06 2.98 3kprA1 PHE 36 HD2 0.07 -0.05 -0.47 -0.04 7.28 6.80 3kprA1 PHE 36 HE2 0.12 0.07 -0.35 -0.04 7.38 7.17 3kprA1 PHE 36 HZ 0.05 0.06 -0.21 -0.04 7.32 7.17 3kprA1 ASP 37 H -0.63 0.30 0.15 -0.55 8.40 7.68 3kprA1 ASP 37 HA -0.21 0.22 0.94 -0.75 4.63 4.82 3kprA1 ASP 37 HB2 -0.14 0.06 -0.02 -0.04 2.71 2.57 3kprA1 ASP 37 HB3 -0.20 -0.01 0.12 -0.04 2.70 2.56 3kprA1 SER 38 H -0.11 0.53 0.28 -0.55 8.46 8.61 3kprA1 SER 38 HA -0.22 0.10 0.47 -0.75 4.49 4.09 3kprA1 SER 38 HB2 0.12 0.07 0.19 -0.04 3.95 4.29 3kprA1 SER 38 HB3 0.27 0.05 0.25 -0.04 3.93 4.46 3kprA1 ASP 39 H -0.11 -0.03 -0.24 -0.55 8.40 7.48 3kprA1 ASP 39 HA -0.04 0.24 0.68 -0.75 4.63 4.75 3kprA1 ASP 39 HB2 -0.05 -0.07 0.02 -0.04 2.71 2.57 3kprA1 ASP 39 HB3 -0.04 0.01 0.08 -0.04 2.70 2.72 3kprA1 ALA 40 H -0.17 0.17 -0.36 -0.55 8.40 7.50 3kprA1 ALA 40 HA -0.08 0.02 0.51 -0.75 4.34 4.03 3kprA1 ALA 40 HB3 -0.15 -0.01 0.02 -0.04 1.41 1.23 3kprA1 THR 41 H -0.05 0.04 0.08 -0.55 8.28 7.80 3kprA1 THR 41 HA -0.03 0.11 0.25 -0.75 4.39 3.96 3kprA1 THR 41 HB -0.03 -0.12 0.15 -0.04 4.32 4.28 3kprA1 THR 41 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 3kprA1 SER 42 H -0.03 0.06 -0.05 -0.55 8.46 7.90 3kprA1 SER 42 HA 0.00 0.24 0.83 -0.75 4.49 4.81 3kprA1 SER 42 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.88 3kprA1 SER 42 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.00 3kprA1 PRO 43 HA -0.10 -0.07 0.07 -0.51 4.44 3.83 3kprA1 PRO 43 HB2 0.07 -0.08 -0.01 -0.04 2.28 2.22 3kprA1 PRO 43 HB3 -0.28 0.13 0.06 -0.04 2.02 1.89 3kprA1 PRO 43 HG2 0.05 -0.05 0.10 -0.04 2.03 2.09 3kprA1 PRO 43 HG3 -0.04 0.43 0.00 -0.04 2.03 2.38 3kprA1 PRO 43 HD2 0.05 -0.00 0.11 -0.04 3.68 3.80 3kprA1 PRO 43 HD3 0.01 0.38 0.15 -0.04 3.65 4.14 3kprA1 ARG 44 H 0.01 0.21 0.22 -0.55 8.46 8.35 3kprA1 ARG 44 HA 0.45 0.05 0.35 -0.75 4.34 4.45 3kprA1 ARG 44 HB2 0.16 -0.06 0.19 -0.04 1.90 2.15 3kprA1 ARG 44 HB3 0.13 0.14 0.07 -0.04 1.80 2.10 3kprA1 ARG 44 HG2 0.03 0.06 -0.08 -0.04 1.67 1.63 3kprA1 ARG 44 HG3 0.02 0.07 -0.16 -0.04 1.67 1.56 3kprA1 ARG 44 HD2 0.04 0.01 -0.09 -0.04 3.22 3.14 3kprA1 ARG 44 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 3kprA1 LYS 45 H 0.27 0.09 0.15 -0.55 8.42 8.37 3kprA1 LYS 45 HA 0.33 0.30 0.75 -0.75 4.32 4.94 3kprA1 LYS 45 HB2 0.35 -0.01 0.11 -0.04 1.87 2.28 3kprA1 LYS 45 HB3 0.50 0.01 -0.07 -0.04 1.79 2.19 3kprA1 LYS 45 HG2 0.09 -0.03 -0.14 -0.04 1.46 1.34 3kprA1 LYS 45 HG3 0.03 -0.07 -0.43 -0.04 1.46 0.94 3kprA1 LYS 45 HD2 0.15 -0.04 -0.13 -0.04 1.69 1.63 3kprA1 LYS 45 HD3 0.20 0.11 -0.20 -0.04 1.68 1.76 3kprA1 LYS 45 HE2 0.09 -0.04 -0.21 -0.04 2.99 2.78 3kprA1 LYS 45 HE3 0.02 -0.02 -0.17 -0.04 2.99 2.78 3kprA1 GLU 46 H 0.14 0.51 0.43 -0.55 8.60 9.13 3kprA1 GLU 46 HA -0.26 0.20 0.92 -0.75 4.29 4.40 3kprA1 GLU 46 HB2 -0.04 -0.07 0.06 -0.04 2.09 2.00 3kprA1 GLU 46 HB3 -0.12 0.08 0.07 -0.04 1.99 1.98 3kprA1 GLU 46 HG2 -0.09 0.02 -0.14 -0.04 2.34 2.09 3kprA1 GLU 46 HG3 -0.01 0.19 -0.10 -0.04 2.34 2.38 3kprA1 PRO 47 HA 0.18 0.18 0.73 -0.51 4.44 5.02 3kprA1 PRO 47 HB2 -0.09 -0.00 -0.07 -0.04 2.28 2.08 3kprA1 PRO 47 HB3 -0.00 0.03 0.04 -0.04 2.02 2.05 3kprA1 PRO 47 HG2 -0.21 0.02 0.07 -0.04 2.03 1.87 3kprA1 PRO 47 HG3 -0.36 0.06 0.06 -0.04 2.03 1.75 3kprA1 PRO 47 HD2 -0.37 0.08 0.25 -0.04 3.68 3.61 3kprA1 PRO 47 HD3 -1.07 0.17 0.16 -0.04 3.65 2.87 3kprA1 ARG 48 H -0.09 0.53 0.22 -0.55 8.46 8.57 3kprA1 ARG 48 HA -0.10 0.17 0.56 -0.75 4.34 4.21 3kprA1 ARG 48 HB2 -0.15 -0.17 -0.53 -0.04 1.90 1.01 3kprA1 ARG 48 HB3 -0.12 0.02 -0.06 -0.04 1.80 1.61 3kprA1 ARG 48 HG2 -0.08 0.03 -0.65 -0.04 1.67 0.93 3kprA1 ARG 48 HG3 -0.10 -0.05 -0.26 -0.04 1.67 1.21 3kprA1 ARG 48 HD2 -0.08 -0.05 -0.04 -0.04 3.22 3.01 3kprA1 ARG 48 HD3 -0.08 0.07 0.09 -0.04 3.22 3.26 3kprA1 ALA 49 H -0.25 0.13 0.26 -0.55 8.40 7.99 3kprA1 ALA 49 HA -0.23 0.25 0.63 -0.75 4.34 4.23 3kprA1 ALA 49 HB3 -0.73 0.08 0.14 -0.04 1.41 0.85 3kprA1 PRO 50 HA -0.09 0.07 0.34 -0.51 4.44 4.25 3kprA1 PRO 50 HB2 0.04 0.07 -0.02 -0.04 2.28 2.33 3kprA1 PRO 50 HB3 -0.02 0.06 0.11 -0.04 2.02 2.12 3kprA1 PRO 50 HG2 0.07 0.02 0.10 -0.04 2.03 2.18 3kprA1 PRO 50 HG3 0.01 0.10 0.08 -0.04 2.03 2.17 3kprA1 PRO 50 HD2 -0.13 0.16 0.24 -0.04 3.68 3.91 3kprA1 PRO 50 HD3 -0.09 0.19 0.12 -0.04 3.65 3.82 3kprA1 TRP 51 H -0.44 0.12 -0.29 -0.55 7.97 6.82 3kprA1 TRP 51 HA 0.01 0.16 0.44 -0.75 4.62 4.47 3kprA1 TRP 51 HB2 -0.03 0.02 -0.17 -0.04 3.23 3.01 3kprA1 TRP 51 HB3 -0.02 0.06 0.01 -0.04 3.23 3.24 3kprA1 TRP 51 HD1 -0.03 -0.00 0.04 -0.04 7.22 7.19 3kprA1 TRP 51 HE1 -0.03 0.06 -0.00 -0.04 10.20 10.18 3kprA1 TRP 51 HE3 -0.17 -0.01 -0.43 -0.04 7.59 6.94 3kprA1 TRP 51 HZ2 -0.06 0.05 -0.07 -0.04 7.44 7.32 3kprA1 TRP 51 HZ3 -1.21 -0.03 -0.08 -0.04 7.13 5.77 3kprA1 TRP 51 HH2 -1.08 -0.03 -0.08 -0.04 7.19 5.96 3kprA1 ILE 52 H -0.54 0.41 -0.15 -0.55 8.25 7.43 3kprA1 ILE 52 HA 0.01 0.12 0.70 -0.75 4.18 4.25 3kprA1 ILE 52 HB -0.76 -0.04 0.11 -0.04 1.89 1.15 3kprA1 ILE 52 HG12 0.22 0.01 -0.04 -0.04 1.49 1.64 3kprA1 ILE 52 HG13 -0.12 -0.02 0.08 -0.04 1.21 1.11 3kprA1 ILE 52 HG23 0.11 0.19 0.08 -0.04 0.93 1.26 3kprA1 ILE 52 HD13 -0.46 -0.00 -0.00 -0.04 0.88 0.37 3kprA1 GLU 53 H 0.02 0.28 -0.20 -0.55 8.60 8.15 3kprA1 GLU 53 HA 0.31 0.07 0.45 -0.75 4.29 4.37 3kprA1 GLU 53 HB2 0.04 0.21 0.12 -0.04 2.09 2.41 3kprA1 GLU 53 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 3kprA1 GLU 53 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 3kprA1 GLU 53 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3kprA1 GLN 54 H 0.12 0.14 -0.53 -0.55 8.47 7.65 3kprA1 GLN 54 HA 0.09 0.04 0.37 -0.75 4.36 4.10 3kprA1 GLN 54 HB2 0.11 0.02 0.08 -0.04 2.15 2.32 3kprA1 GLN 54 HB3 0.10 0.05 -0.00 -0.04 2.02 2.12 3kprA1 GLN 54 HG2 0.05 -0.05 0.01 -0.04 2.40 2.38 3kprA1 GLN 54 HG3 0.06 -0.02 0.07 -0.04 2.39 2.45 3kprA1 GLN 54 HE21 0.03 0.00 0.02 -0.04 6.97 6.99 3kprA1 GLN 54 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 3kprA1 GLU 55 H 0.05 0.31 -0.41 -0.55 8.60 8.00 3kprA1 GLU 55 HA -0.10 -0.06 0.43 -0.75 4.29 3.80 3kprA1 GLU 55 HB2 -0.60 0.12 0.09 -0.04 2.09 1.66 3kprA1 GLU 55 HB3 -0.96 -0.14 0.04 -0.04 1.99 0.89 3kprA1 GLU 55 HG2 -0.26 0.07 0.11 -0.04 2.34 2.23 3kprA1 GLU 55 HG3 -1.22 -0.06 0.05 -0.04 2.34 1.07 3kprA1 GLY 56 H 0.01 0.00 0.19 -0.55 8.43 8.08 3kprA1 GLY 56 HA2 0.14 0.22 0.36 -0.51 4.01 4.22 3kprA1 GLY 56 HA3 0.10 -0.05 0.41 -0.51 4.01 3.96 3kprA1 PRO 57 HA 0.35 0.14 0.53 -0.51 4.44 4.94 3kprA1 PRO 57 HB2 0.12 0.03 0.00 -0.04 2.28 2.39 3kprA1 PRO 57 HB3 0.14 0.10 0.13 -0.04 2.02 2.34 3kprA1 PRO 57 HG2 0.09 -0.02 0.12 -0.04 2.03 2.18 3kprA1 PRO 57 HG3 0.09 0.10 0.10 -0.04 2.03 2.28 3kprA1 PRO 57 HD2 0.11 0.07 0.27 -0.04 3.68 4.09 3kprA1 PRO 57 HD3 0.13 0.24 0.20 -0.04 3.65 4.19 3kprA1 GLU 58 H 0.12 0.15 -0.11 -0.55 8.60 8.21 3kprA1 GLU 58 HA 0.09 0.10 0.47 -0.75 4.29 4.19 3kprA1 GLU 58 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 3kprA1 GLU 58 HB3 0.06 0.04 -0.05 -0.04 1.99 2.00 3kprA1 GLU 58 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 3kprA1 GLU 58 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 3kprA1 TYR 59 H 0.17 0.17 -0.38 -0.55 8.29 7.69 3kprA1 TYR 59 HA -0.08 0.04 0.40 -0.75 4.56 4.16 3kprA1 TYR 59 HB2 -0.13 -0.08 0.05 -0.04 3.06 2.86 3kprA1 TYR 59 HB3 -0.36 0.37 0.04 -0.04 2.98 2.98 3kprA1 TYR 59 HD2 -1.15 0.03 -0.10 -0.04 7.15 5.89 3kprA1 TYR 59 HE2 -0.70 0.01 -0.07 -0.04 6.85 6.05 3kprA1 TRP 60 H 0.24 0.35 -0.12 -0.55 7.97 7.89 3kprA1 TRP 60 HA 0.02 0.02 0.27 -0.75 4.62 4.18 3kprA1 TRP 60 HB2 0.10 0.05 0.11 -0.04 3.23 3.45 3kprA1 TRP 60 HB3 0.08 0.05 0.05 -0.04 3.23 3.37 3kprA1 TRP 60 HD1 0.14 0.02 -0.09 -0.04 7.22 7.25 3kprA1 TRP 60 HE1 0.07 0.28 0.00 -0.04 10.20 10.52 3kprA1 TRP 60 HE3 0.10 -0.05 -0.07 -0.04 7.59 7.53 3kprA1 TRP 60 HZ2 0.02 0.12 -0.21 -0.04 7.44 7.34 3kprA1 TRP 60 HZ3 0.11 -0.06 -0.42 -0.04 7.13 6.72 3kprA1 TRP 60 HH2 0.07 -0.04 -0.14 -0.04 7.19 7.04 3kprA1 ASP 61 H 0.19 0.38 -0.21 -0.55 8.40 8.21 3kprA1 ASP 61 HA 0.11 0.07 0.55 -0.75 4.63 4.61 3kprA1 ASP 61 HB2 0.08 0.06 0.13 -0.04 2.71 2.94 3kprA1 ASP 61 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 3kprA1 ARG 62 H 0.00 0.49 -0.09 -0.55 8.46 8.30 3kprA1 ARG 62 HA -0.03 0.02 0.51 -0.75 4.34 4.08 3kprA1 ARG 62 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 3kprA1 ARG 62 HB3 -0.09 0.11 0.17 -0.04 1.80 1.96 3kprA1 ARG 62 HG2 -0.07 -0.03 -0.18 -0.04 1.67 1.35 3kprA1 ARG 62 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 3kprA1 ARG 62 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 3kprA1 ARG 62 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.17 3kprA1 GLU 63 H -0.20 0.74 -0.02 -0.55 8.60 8.58 3kprA1 GLU 63 HA -0.18 -0.01 0.44 -0.75 4.29 3.79 3kprA1 GLU 63 HB2 -0.18 0.10 0.11 -0.04 2.09 2.07 3kprA1 GLU 63 HB3 -0.11 -0.05 -0.06 -0.04 1.99 1.73 3kprA1 GLU 63 HG2 -0.93 0.10 0.01 -0.04 2.34 1.48 3kprA1 GLU 63 HG3 -1.12 -0.01 -0.10 -0.04 2.34 1.06 3kprA1 THR 64 H 0.03 0.57 -0.20 -0.55 8.28 8.12 3kprA1 THR 64 HA -0.06 -0.06 0.48 -0.75 4.39 4.00 3kprA1 THR 64 HB 0.07 0.14 0.26 -0.04 4.32 4.75 3kprA1 THR 64 HG23 0.12 -0.01 0.01 -0.04 1.22 1.30 3kprA1 GLN 65 H -0.04 0.56 -0.11 -0.55 8.47 8.34 3kprA1 GLN 65 HA -0.05 0.02 0.41 -0.75 4.36 3.99 3kprA1 GLN 65 HB2 -0.01 0.06 0.13 -0.04 2.15 2.28 3kprA1 GLN 65 HB3 -0.04 0.07 0.19 -0.04 2.02 2.21 3kprA1 GLN 65 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.31 3kprA1 GLN 65 HG3 -0.05 -0.04 -0.19 -0.04 2.39 2.08 3kprA1 GLN 65 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 3kprA1 GLN 65 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 3kprA1 ILE 66 H -0.10 0.59 -0.14 -0.55 8.25 8.05 3kprA1 ILE 66 HA -0.10 -0.00 0.44 -0.75 4.18 3.77 3kprA1 ILE 66 HB -0.13 0.15 0.11 -0.04 1.89 1.99 3kprA1 ILE 66 HG12 -0.07 -0.06 0.02 -0.04 1.49 1.33 3kprA1 ILE 66 HG13 -0.08 0.15 0.10 -0.04 1.21 1.33 3kprA1 ILE 66 HG23 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3kprA1 ILE 66 HD13 -0.09 -0.03 -0.07 -0.04 0.88 0.65 3kprA1 SER 67 H -0.28 0.45 -0.25 -0.55 8.46 7.84 3kprA1 SER 67 HA -0.34 -0.03 0.34 -0.75 4.49 3.71 3kprA1 SER 67 HB2 -0.93 0.17 0.14 -0.04 3.95 3.28 3kprA1 SER 67 HB3 -2.55 -0.05 -0.12 -0.04 3.93 1.17 3kprA1 LYS 68 H -0.26 0.61 -0.09 -0.55 8.42 8.12 3kprA1 LYS 68 HA 0.01 0.04 0.50 -0.75 4.32 4.11 3kprA1 LYS 68 HB2 -0.05 0.06 0.15 -0.04 1.87 1.99 3kprA1 LYS 68 HB3 0.00 -0.05 0.01 -0.04 1.79 1.72 3kprA1 LYS 68 HG2 0.20 -0.02 0.03 -0.04 1.46 1.63 3kprA1 LYS 68 HG3 0.07 0.10 0.01 -0.04 1.46 1.60 3kprA1 LYS 68 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 3kprA1 LYS 68 HD3 0.05 -0.06 0.01 -0.04 1.68 1.64 3kprA1 LYS 68 HE2 0.11 -0.03 0.04 -0.04 2.99 3.07 3kprA1 LYS 68 HE3 0.17 0.34 0.07 -0.04 2.99 3.53 3kprA1 THR 69 H -0.13 0.66 -0.10 -0.55 8.28 8.17 3kprA1 THR 69 HA -0.08 0.02 0.52 -0.75 4.39 4.11 3kprA1 THR 69 HB -0.10 0.08 0.13 -0.04 4.32 4.39 3kprA1 THR 69 HG23 -0.06 -0.03 -0.01 -0.04 1.22 1.07 3kprA1 ASN 70 H -0.26 0.66 -0.15 -0.55 8.53 8.23 3kprA1 ASN 70 HA -0.15 -0.06 0.39 -0.75 4.76 4.19 3kprA1 ASN 70 HB2 -0.80 0.21 0.13 -0.04 2.88 2.38 3kprA1 ASN 70 HB3 -1.62 -0.08 -0.08 -0.04 2.79 0.96 3kprA1 ASN 70 HD21 0.13 -0.06 -0.14 -0.04 7.03 6.92 3kprA1 ASN 70 HD22 -0.25 -0.02 -0.15 -0.04 7.74 7.28 3kprA1 THR 71 H -0.34 0.45 -0.34 -0.55 8.28 7.50 3kprA1 THR 71 HA -0.17 -0.03 0.34 -0.75 4.39 3.78 3kprA1 THR 71 HB -0.00 0.14 0.10 -0.04 4.32 4.52 3kprA1 THR 71 HG23 0.11 -0.02 0.03 -0.04 1.22 1.29 3kprA1 GLN 72 H -0.08 0.36 -0.26 -0.55 8.47 7.95 3kprA1 GLN 72 HA -0.02 0.05 0.58 -0.75 4.36 4.22 3kprA1 GLN 72 HB2 -0.03 0.02 0.12 -0.04 2.15 2.23 3kprA1 GLN 72 HB3 -0.05 0.17 0.18 -0.04 2.02 2.28 3kprA1 GLN 72 HG2 -0.04 -0.04 -0.18 -0.04 2.40 2.11 3kprA1 GLN 72 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 3kprA1 GLN 72 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 3kprA1 GLN 72 HE22 -0.03 -0.03 -0.05 -0.04 7.69 7.54 3kprA1 THR 73 H -0.08 0.56 -0.00 -0.55 8.28 8.21 3kprA1 THR 73 HA -0.09 0.01 0.37 -0.75 4.39 3.92 3kprA1 THR 73 HB -0.03 0.08 0.18 -0.04 4.32 4.51 3kprA1 THR 73 HG23 -0.25 -0.03 -0.10 -0.04 1.22 0.80 3kprA1 TYR 74 H 0.10 0.86 -0.09 -0.55 8.29 8.61 3kprA1 TYR 74 HA 0.05 -0.04 0.46 -0.75 4.56 4.28 3kprA1 TYR 74 HB2 -0.02 0.17 0.00 -0.04 3.06 3.18 3kprA1 TYR 74 HB3 0.17 -0.06 0.02 -0.04 2.98 3.07 3kprA1 TYR 74 HD2 0.00 0.11 -0.00 -0.04 7.15 7.22 3kprA1 TYR 74 HE2 0.38 -0.00 -0.11 -0.04 6.85 7.07 3kprA1 ARG 75 H 0.05 0.37 -0.41 -0.55 8.46 7.92 3kprA1 ARG 75 HA 0.07 0.02 0.65 -0.75 4.34 4.32 3kprA1 ARG 75 HB2 0.04 0.18 0.19 -0.04 1.90 2.27 3kprA1 ARG 75 HB3 0.01 0.15 0.17 -0.04 1.80 2.09 3kprA1 ARG 75 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.50 3kprA1 ARG 75 HG3 0.03 -0.04 0.11 -0.04 1.67 1.73 3kprA1 ARG 75 HD2 0.02 0.04 0.05 -0.04 3.22 3.29 3kprA1 ARG 75 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 3kprA1 GLU 76 H -0.04 0.47 -0.18 -0.55 8.60 8.31 3kprA1 GLU 76 HA -0.06 0.04 0.49 -0.75 4.29 4.01 3kprA1 GLU 76 HB2 -0.06 0.09 0.14 -0.04 2.09 2.22 3kprA1 GLU 76 HB3 -0.09 0.11 0.12 -0.04 1.99 2.08 3kprA1 GLU 76 HG2 -0.09 -0.08 -0.00 -0.04 2.34 2.13 3kprA1 GLU 76 HG3 -0.06 -0.00 0.04 -0.04 2.34 2.28 3kprA1 ASN 77 H -0.10 0.42 -0.05 -0.55 8.53 8.25 3kprA1 ASN 77 HA -0.19 0.01 0.37 -0.75 4.76 4.20 3kprA1 ASN 77 HB2 -0.05 0.08 0.13 -0.04 2.88 3.00 3kprA1 ASN 77 HB3 -0.10 -0.04 -0.04 -0.04 2.79 2.56 3kprA1 ASN 77 HD21 -0.60 -0.02 -0.12 -0.04 7.03 6.25 3kprA1 ASN 77 HD22 -0.97 -0.02 -0.09 -0.04 7.74 6.62 3kprA1 LEU 78 H 0.02 0.51 -0.24 -0.55 8.37 8.11 3kprA1 LEU 78 HA 0.02 -0.02 0.34 -0.75 4.35 3.93 3kprA1 LEU 78 HB2 0.06 0.15 0.11 -0.04 1.64 1.92 3kprA1 LEU 78 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.63 3kprA1 LEU 78 HG 0.18 0.02 0.03 -0.04 1.64 1.82 3kprA1 LEU 78 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.90 3kprA1 LEU 78 HD23 0.24 -0.01 -0.16 -0.04 0.89 0.92 3kprA1 ARG 79 H -0.05 0.42 -0.27 -0.55 8.46 8.01 3kprA1 ARG 79 HA -0.05 0.04 0.50 -0.75 4.34 4.08 3kprA1 ARG 79 HB2 -0.05 0.17 0.19 -0.04 1.90 2.16 3kprA1 ARG 79 HB3 -0.07 -0.03 -0.02 -0.04 1.80 1.63 3kprA1 ARG 79 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 3kprA1 ARG 79 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 3kprA1 ARG 79 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.15 3kprA1 ARG 79 HD3 -0.02 -0.03 0.09 -0.04 3.22 3.21 3kprA1 THR 80 H -0.19 0.63 -0.08 -0.55 8.28 8.09 3kprA1 THR 80 HA -0.33 0.00 0.44 -0.75 4.39 3.75 3kprA1 THR 80 HB -0.40 0.08 0.11 -0.04 4.32 4.07 3kprA1 THR 80 HG23 -0.87 -0.03 -0.05 -0.04 1.22 0.23 3kprA1 ALA 81 H -0.33 0.66 -0.16 -0.55 8.40 8.02 3kprA1 ALA 81 HA -0.39 -0.03 0.42 -0.75 4.34 3.58 3kprA1 ALA 81 HB3 -0.64 0.03 0.03 -0.04 1.41 0.79 3kprA1 LEU 82 H -0.15 0.46 -0.26 -0.55 8.37 7.88 3kprA1 LEU 82 HA -0.03 -0.02 0.35 -0.75 4.35 3.90 3kprA1 LEU 82 HB2 -0.06 0.21 0.18 -0.04 1.64 1.93 3kprA1 LEU 82 HB3 -0.02 0.07 -0.06 -0.04 1.64 1.59 3kprA1 LEU 82 HG -0.06 0.19 0.04 -0.04 1.64 1.78 3kprA1 LEU 82 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3kprA1 LEU 82 HD23 -0.20 -0.03 -0.12 -0.04 0.89 0.49 3kprA1 ARG 83 H -0.10 0.42 -0.12 -0.55 8.46 8.10 3kprA1 ARG 83 HA 0.01 0.03 0.48 -0.75 4.34 4.10 3kprA1 ARG 83 HB2 -0.07 0.10 0.13 -0.04 1.90 2.02 3kprA1 ARG 83 HB3 0.02 -0.03 0.06 -0.04 1.80 1.80 3kprA1 ARG 83 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 3kprA1 ARG 83 HG3 -0.06 0.17 0.09 -0.04 1.67 1.83 3kprA1 ARG 83 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 3kprA1 ARG 83 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3kprA1 TYR 84 H -0.04 0.44 -0.23 -0.55 8.29 7.92 3kprA1 TYR 84 HA -0.19 0.01 0.43 -0.75 4.56 4.06 3kprA1 TYR 84 HB2 -0.31 0.14 0.17 -0.04 3.06 3.03 3kprA1 TYR 84 HB3 -0.50 -0.16 0.06 -0.04 2.98 2.34 3kprA1 TYR 84 HD2 -0.13 -0.07 -0.08 -0.04 7.15 6.83 3kprA1 TYR 84 HE2 -0.14 -0.07 -0.03 -0.04 6.85 6.57 3kprA1 TYR 85 H 0.10 0.32 -0.45 -0.55 8.29 7.71 3kprA1 TYR 85 HA 0.05 0.12 0.90 -0.75 4.56 4.88 3kprA1 TYR 85 HB2 0.04 0.08 0.02 -0.04 3.06 3.15 3kprA1 TYR 85 HB3 0.09 -0.04 0.07 -0.04 2.98 3.06 3kprA1 TYR 85 HD2 -0.04 0.13 -0.01 -0.04 7.15 7.19 3kprA1 TYR 85 HE2 -0.07 -0.06 -0.03 -0.04 6.85 6.65 3kprA1 ASN 86 H 0.08 0.23 -0.10 -0.55 8.53 8.19 3kprA1 ASN 86 HA 0.05 0.02 0.37 -0.75 4.76 4.44 3kprA1 ASN 86 HB2 0.07 0.10 0.25 -0.04 2.88 3.26 3kprA1 ASN 86 HB3 0.04 -0.07 0.17 -0.04 2.79 2.89 3kprA1 ASN 86 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 3kprA1 ASN 86 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 3kprA1 GLN 87 H 0.07 0.50 0.10 -0.55 8.47 8.59 3kprA1 GLN 87 HA 0.08 0.15 0.85 -0.75 4.36 4.68 3kprA1 GLN 87 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.10 3kprA1 GLN 87 HB3 0.10 -0.04 0.06 -0.04 2.02 2.10 3kprA1 GLN 87 HG2 0.12 0.03 -0.09 -0.04 2.40 2.41 3kprA1 GLN 87 HG3 0.15 0.01 -0.37 -0.04 2.39 2.14 3kprA1 GLN 87 HE21 0.10 -0.03 -0.05 -0.04 6.97 6.94 3kprA1 GLN 87 HE22 0.10 0.03 -0.04 -0.04 7.69 7.73 3kprA1 SER 88 H 0.09 0.10 0.15 -0.55 8.46 8.25 3kprA1 SER 88 HA 0.04 0.16 0.47 -0.75 4.49 4.41 3kprA1 SER 88 HB2 0.04 0.03 0.12 -0.04 3.95 4.10 3kprA1 SER 88 HB3 0.05 0.08 0.12 -0.04 3.93 4.15 3kprA1 GLU 89 H 0.04 0.16 0.15 -0.55 8.60 8.41 3kprA1 GLU 89 HA 0.05 0.18 0.47 -0.75 4.29 4.24 3kprA1 GLU 89 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 3kprA1 GLU 89 HB3 0.03 0.03 0.17 -0.04 1.99 2.18 3kprA1 GLU 89 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 3kprA1 GLU 89 HG3 0.02 -0.04 0.07 -0.04 2.34 2.36 3kprA1 ALA 90 H 0.06 -0.06 -0.59 -0.55 8.40 7.27 3kprA1 ALA 90 HA 0.04 0.20 0.78 -0.75 4.34 4.61 3kprA1 ALA 90 HB3 0.03 -0.01 0.00 -0.04 1.41 1.39 3kprA1 GLY 91 H 0.12 0.17 -0.13 -0.55 8.43 8.04 3kprA1 GLY 91 HA2 -0.00 0.08 0.58 -0.51 4.01 4.16 3kprA1 GLY 91 HA3 0.09 0.01 0.25 -0.51 4.01 3.84 3kprA1 SER 92 H -0.11 0.12 0.16 -0.55 8.46 8.09 3kprA1 SER 92 HA 0.03 0.14 0.75 -0.75 4.49 4.66 3kprA1 SER 92 HB2 -0.08 -0.09 0.17 -0.04 3.95 3.91 3kprA1 SER 92 HB3 -0.03 0.10 0.07 -0.04 3.93 4.03 3kprA1 HIS 93 H 0.13 0.20 0.23 -0.55 8.41 8.42 3kprA1 HIS 93 HA -0.08 0.17 0.91 -0.75 4.63 4.87 3kprA1 HIS 93 HB2 0.13 -0.00 -0.01 -0.04 3.26 3.33 3kprA1 HIS 93 HB3 -0.08 -0.03 0.03 -0.04 3.20 3.08 3kprA1 HIS 93 HD2 0.06 0.27 -0.41 -0.04 6.97 6.85 3kprA1 HIS 93 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 3kprA1 ILE 94 H -0.09 0.12 0.26 -0.55 8.25 7.99 3kprA1 ILE 94 HA 0.09 0.43 1.21 -0.75 4.18 5.17 3kprA1 ILE 94 HB -0.02 -0.14 0.11 -0.04 1.89 1.80 3kprA1 ILE 94 HG12 0.00 0.02 -0.08 -0.04 1.49 1.40 3kprA1 ILE 94 HG13 0.02 0.09 -0.15 -0.04 1.21 1.14 3kprA1 ILE 94 HG23 0.06 0.00 -0.18 -0.04 0.93 0.78 3kprA1 ILE 94 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.63 3kprA1 ILE 95 H 0.19 0.72 0.41 -0.55 8.25 9.02 3kprA1 ILE 95 HA 0.27 0.25 0.96 -0.75 4.18 4.91 3kprA1 ILE 95 HB 0.37 -0.02 0.16 -0.04 1.89 2.36 3kprA1 ILE 95 HG12 0.39 0.03 0.10 -0.04 1.49 1.96 3kprA1 ILE 95 HG13 0.36 -0.04 -0.28 -0.04 1.21 1.21 3kprA1 ILE 95 HG23 0.46 -0.01 -0.10 -0.04 0.93 1.24 3kprA1 ILE 95 HD13 0.07 0.01 -0.19 -0.04 0.88 0.73 3kprA1 GLN 96 H 0.24 0.65 0.37 -0.55 8.47 9.19 3kprA1 GLN 96 HA 0.17 0.36 1.09 -0.75 4.36 5.23 3kprA1 GLN 96 HB2 0.15 -0.12 0.08 -0.04 2.15 2.23 3kprA1 GLN 96 HB3 0.14 0.04 0.02 -0.04 2.02 2.18 3kprA1 GLN 96 HG2 0.09 0.12 0.06 -0.04 2.40 2.63 3kprA1 GLN 96 HG3 0.10 -0.08 -0.29 -0.04 2.39 2.08 3kprA1 GLN 96 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 3kprA1 GLN 96 HE22 0.06 0.05 -0.06 -0.04 7.69 7.70 3kprA1 ARG 97 H 0.16 0.52 0.35 -0.55 8.46 8.94 3kprA1 ARG 97 HA -0.10 0.38 1.02 -0.75 4.34 4.89 3kprA1 ARG 97 HB2 0.02 -0.02 -0.12 -0.04 1.90 1.74 3kprA1 ARG 97 HB3 -0.06 -0.07 0.11 -0.04 1.80 1.74 3kprA1 ARG 97 HG2 -0.29 0.02 -0.19 -0.04 1.67 1.18 3kprA1 ARG 97 HG3 -1.30 0.00 -0.08 -0.04 1.67 0.25 3kprA1 ARG 97 HD2 0.16 -0.02 -0.10 -0.04 3.22 3.23 3kprA1 ARG 97 HD3 -0.55 -0.02 -0.11 -0.04 3.22 2.50 3kprA1 MET 98 H -0.00 0.47 0.29 -0.55 8.47 8.68 3kprA1 MET 98 HA -0.18 0.41 1.05 -0.75 4.52 5.05 3kprA1 MET 98 HB2 -0.19 0.02 0.01 -0.04 2.15 1.95 3kprA1 MET 98 HB3 0.11 0.03 0.08 -0.04 2.03 2.20 3kprA1 MET 98 HG2 0.10 -0.02 0.03 -0.04 2.63 2.70 3kprA1 MET 98 HG3 0.05 -0.07 0.07 -0.04 2.56 2.57 3kprA1 MET 98 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.07 3kprA1 TYR 99 H -0.22 0.57 0.32 -0.55 8.29 8.41 3kprA1 TYR 99 HA 0.05 0.07 0.51 -0.75 4.56 4.43 3kprA1 TYR 99 HB2 0.06 0.26 0.29 -0.04 3.06 3.63 3kprA1 TYR 99 HB3 -0.08 -0.09 -0.12 -0.04 2.98 2.65 3kprA1 TYR 99 HD2 -0.13 0.03 -0.09 -0.04 7.15 6.92 3kprA1 TYR 99 HE2 -0.45 -0.01 -0.09 -0.04 6.85 6.26 3kprA1 GLY 100 H 0.28 0.39 0.36 -0.55 8.43 8.91 3kprA1 GLY 100 HA2 0.15 -0.02 0.38 -0.51 4.01 4.02 3kprA1 GLY 100 HA3 -0.01 0.36 0.76 -0.51 4.01 4.62 3kprA1 CYS 101 H 0.10 0.40 0.41 -0.55 8.50 8.86 3kprA1 CYS 101 HA 0.20 0.23 1.14 -0.75 4.58 5.40 3kprA1 CYS 101 HB2 0.03 0.10 0.05 -0.04 2.97 3.11 3kprA1 CYS 101 HB3 0.06 -0.01 -0.04 -0.04 2.97 2.94 3kprA1 ASP 102 H 0.11 0.50 0.40 -0.55 8.40 8.86 3kprA1 ASP 102 HA 0.08 0.27 1.14 -0.75 4.63 5.37 3kprA1 ASP 102 HB2 0.10 -0.20 0.25 -0.04 2.71 2.81 3kprA1 ASP 102 HB3 0.07 0.10 0.08 -0.04 2.70 2.90 3kprA1 VAL 103 H 0.05 0.75 0.38 -0.55 8.24 8.87 3kprA1 VAL 103 HA 0.01 0.33 1.14 -0.75 4.13 4.86 3kprA1 VAL 103 HB 0.01 -0.02 -0.04 -0.04 2.12 2.03 3kprA1 VAL 103 HG13 -0.00 -0.01 -0.31 -0.04 0.97 0.61 3kprA1 VAL 103 HG23 0.07 0.01 -0.08 -0.04 0.95 0.92 3kprA1 GLY 104 H -0.00 0.40 0.21 -0.55 8.43 8.49 3kprA1 GLY 104 HA2 -0.02 0.19 0.76 -0.51 4.01 4.43 3kprA1 GLY 104 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 3kprA1 PRO 105 HA 0.01 0.31 0.43 -0.51 4.44 4.68 3kprA1 PRO 105 HB2 -0.01 -0.04 0.04 -0.04 2.28 2.22 3kprA1 PRO 105 HB3 -0.01 0.08 0.09 -0.04 2.02 2.15 3kprA1 PRO 105 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3kprA1 PRO 105 HG3 -0.03 0.10 0.03 -0.04 2.03 2.09 3kprA1 PRO 105 HD2 -0.01 0.04 0.18 -0.04 3.68 3.84 3kprA1 PRO 105 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 3kprA1 ASP 106 H -0.01 0.02 -0.21 -0.55 8.40 7.66 3kprA1 ASP 106 HA -0.01 0.19 0.57 -0.75 4.63 4.63 3kprA1 ASP 106 HB2 -0.01 0.04 0.09 -0.04 2.71 2.78 3kprA1 ASP 106 HB3 -0.01 0.02 0.05 -0.04 2.70 2.71 3kprA1 GLY 107 H 0.00 0.42 -0.40 -0.55 8.43 7.90 3kprA1 GLY 107 HA2 -0.00 0.08 0.24 -0.51 4.01 3.81 3kprA1 GLY 107 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 3kprA1 ARG 108 H -0.01 -0.09 -0.12 -0.55 8.46 7.69 3kprA1 ARG 108 HA -0.02 0.16 0.59 -0.75 4.34 4.32 3kprA1 ARG 108 HB2 -0.02 0.06 -0.02 -0.04 1.90 1.88 3kprA1 ARG 108 HB3 -0.01 -0.13 0.02 -0.04 1.80 1.63 3kprA1 ARG 108 HG2 -0.02 0.19 -0.39 -0.04 1.67 1.41 3kprA1 ARG 108 HG3 -0.02 0.00 0.01 -0.04 1.67 1.62 3kprA1 ARG 108 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.12 3kprA1 ARG 108 HD3 -0.01 -0.10 -0.08 -0.04 3.22 2.99 3kprA1 LEU 109 H -0.03 0.15 0.15 -0.55 8.37 8.10 3kprA1 LEU 109 HA -0.01 0.19 0.64 -0.75 4.35 4.41 3kprA1 LEU 109 HB2 -0.03 0.07 0.10 -0.04 1.64 1.73 3kprA1 LEU 109 HB3 -0.03 -0.03 0.13 -0.04 1.64 1.68 3kprA1 LEU 109 HG -0.04 0.01 -0.56 -0.04 1.64 1.01 3kprA1 LEU 109 HD13 -0.02 0.04 -0.16 -0.04 0.93 0.75 3kprA1 LEU 109 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.61 3kprA1 LEU 110 H -0.00 0.85 0.41 -0.55 8.37 9.08 3kprA1 LEU 110 HA -0.02 0.06 0.61 -0.75 4.35 4.25 3kprA1 LEU 110 HB2 0.01 0.05 -0.06 -0.04 1.64 1.61 3kprA1 LEU 110 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.54 3kprA1 LEU 110 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 3kprA1 LEU 110 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.74 3kprA1 LEU 110 HD23 -0.00 0.02 -0.22 -0.04 0.89 0.65 3kprA1 ARG 111 H -0.01 0.19 0.27 -0.55 8.46 8.35 3kprA1 ARG 111 HA -0.10 0.17 0.39 -0.75 4.34 4.05 3kprA1 ARG 111 HB2 -0.21 0.01 0.19 -0.04 1.90 1.84 3kprA1 ARG 111 HB3 -0.10 0.08 -0.15 -0.04 1.80 1.60 3kprA1 ARG 111 HG2 -0.06 -0.04 -0.09 -0.04 1.67 1.44 3kprA1 ARG 111 HG3 -0.51 -0.02 -0.34 -0.04 1.67 0.77 3kprA1 ARG 111 HD2 -0.16 -0.02 -0.03 -0.04 3.22 2.97 3kprA1 ARG 111 HD3 -0.20 -0.03 -0.10 -0.04 3.22 2.85 3kprA1 GLY 112 H -0.20 0.23 0.18 -0.55 8.43 8.09 3kprA1 GLY 112 HA2 -0.01 0.22 1.08 -0.51 4.01 4.79 3kprA1 GLY 112 HA3 -0.05 0.01 0.33 -0.51 4.01 3.79 3kprA1 TYR 113 H 0.23 0.54 0.41 -0.55 8.29 8.92 3kprA1 TYR 113 HA 0.05 0.20 0.96 -0.75 4.56 5.01 3kprA1 TYR 113 HB2 0.06 -0.12 0.05 -0.04 3.06 3.00 3kprA1 TYR 113 HB3 0.06 0.01 0.03 -0.04 2.98 3.03 3kprA1 TYR 113 HD2 0.04 0.06 -0.17 -0.04 7.15 7.04 3kprA1 TYR 113 HE2 0.02 0.00 -0.17 -0.04 6.85 6.66 3kprA1 ASP 114 H 0.21 0.20 0.10 -0.55 8.40 8.36 3kprA1 ASP 114 HA 0.22 0.15 0.44 -0.75 4.63 4.69 3kprA1 ASP 114 HB2 0.18 0.11 0.09 -0.04 2.71 3.05 3kprA1 ASP 114 HB3 0.31 -0.11 0.20 -0.04 2.70 3.06 3kprA1 GLN 115 H 0.12 0.78 0.36 -0.55 8.47 9.18 3kprA1 GLN 115 HA 0.35 0.17 1.24 -0.75 4.36 5.36 3kprA1 GLN 115 HB2 0.15 0.05 0.19 -0.04 2.15 2.49 3kprA1 GLN 115 HB3 0.19 0.03 -0.00 -0.04 2.02 2.20 3kprA1 GLN 115 HG2 0.23 -0.02 0.07 -0.04 2.40 2.65 3kprA1 GLN 115 HG3 0.24 -0.08 -0.07 -0.04 2.39 2.44 3kprA1 GLN 115 HE21 0.14 0.02 -0.04 -0.04 6.97 7.05 3kprA1 GLN 115 HE22 0.17 -0.02 -0.03 -0.04 7.69 7.77 3kprA1 TYR 116 H 0.47 0.63 0.47 -0.55 8.29 9.31 3kprA1 TYR 116 HA 0.27 0.39 1.22 -0.75 4.56 5.69 3kprA1 TYR 116 HB2 0.36 -0.16 0.29 -0.04 3.06 3.50 3kprA1 TYR 116 HB3 0.29 0.02 0.07 -0.04 2.98 3.32 3kprA1 TYR 116 HD2 0.40 0.08 -0.09 -0.04 7.15 7.50 3kprA1 TYR 116 HE2 0.47 -0.01 -0.14 -0.04 6.85 7.13 3kprA1 ALA 117 H 0.30 0.66 0.36 -0.55 8.40 9.18 3kprA1 ALA 117 HA 0.30 0.18 0.80 -0.75 4.34 4.86 3kprA1 ALA 117 HB3 0.17 -0.02 -0.20 -0.04 1.41 1.31 3kprA1 TYR 118 H 0.32 0.69 0.16 -0.55 8.29 8.91 3kprA1 TYR 118 HA 0.08 0.27 1.09 -0.75 4.56 5.24 3kprA1 TYR 118 HB2 -0.09 -0.05 0.02 -0.04 3.06 2.90 3kprA1 TYR 118 HB3 0.13 0.03 0.12 -0.04 2.98 3.21 3kprA1 TYR 118 HD2 -0.11 0.01 -0.01 -0.04 7.15 7.01 3kprA1 TYR 118 HE2 -0.19 0.01 -0.10 -0.04 6.85 6.52 3kprA1 ASP 119 H -0.24 0.76 0.30 -0.55 8.40 8.67 3kprA1 ASP 119 HA -0.16 -0.00 0.38 -0.75 4.63 4.09 3kprA1 ASP 119 HB2 -0.37 0.10 -0.05 -0.04 2.71 2.36 3kprA1 ASP 119 HB3 -0.18 0.04 0.26 -0.04 2.70 2.77 3kprA1 GLY 120 H 0.02 0.03 -0.50 -0.55 8.43 7.44 3kprA1 GLY 120 HA2 0.04 -0.03 0.17 -0.51 4.01 3.68 3kprA1 GLY 120 HA3 0.01 0.15 0.41 -0.51 4.01 4.07 3kprA1 LYS 121 H 0.06 0.47 -0.39 -0.55 8.42 8.01 3kprA1 LYS 121 HA 0.08 0.14 0.91 -0.75 4.32 4.69 3kprA1 LYS 121 HB2 0.08 0.12 0.08 -0.04 1.87 2.11 3kprA1 LYS 121 HB3 0.11 0.06 0.00 -0.04 1.79 1.92 3kprA1 LYS 121 HG2 0.05 -0.00 0.02 -0.04 1.46 1.49 3kprA1 LYS 121 HG3 0.03 0.05 -0.09 -0.04 1.46 1.41 3kprA1 LYS 121 HD2 0.07 -0.00 0.02 -0.04 1.69 1.73 3kprA1 LYS 121 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 3kprA1 LYS 121 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3kprA1 LYS 121 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3kprA1 ASP 122 H 0.12 0.14 0.13 -0.55 8.40 8.24 3kprA1 ASP 122 HA 0.20 0.08 0.50 -0.75 4.63 4.65 3kprA1 ASP 122 HB2 0.11 0.00 0.13 -0.04 2.71 2.91 3kprA1 ASP 122 HB3 0.14 0.01 -0.06 -0.04 2.70 2.75 3kprA1 TYR 123 H 0.34 0.70 0.37 -0.55 8.29 9.16 3kprA1 TYR 123 HA 0.14 0.13 0.94 -0.75 4.56 5.02 3kprA1 TYR 123 HB2 0.23 -0.01 -0.05 -0.04 3.06 3.19 3kprA1 TYR 123 HB3 0.21 -0.07 0.03 -0.04 2.98 3.11 3kprA1 TYR 123 HD2 0.05 0.04 -0.03 -0.04 7.15 7.17 3kprA1 TYR 123 HE2 -0.18 0.01 -0.10 -0.04 6.85 6.54 3kprA1 ILE 124 H 0.44 0.24 0.29 -0.55 8.25 8.67 3kprA1 ILE 124 HA 0.10 0.33 0.98 -0.75 4.18 4.84 3kprA1 ILE 124 HB -0.29 -0.02 -0.13 -0.04 1.89 1.40 3kprA1 ILE 124 HG12 0.38 0.00 -0.18 -0.04 1.49 1.65 3kprA1 ILE 124 HG13 0.11 0.06 -0.13 -0.04 1.21 1.21 3kprA1 ILE 124 HG23 -0.05 -0.00 -0.07 -0.04 0.93 0.77 3kprA1 ILE 124 HD13 -0.59 0.02 -0.14 -0.04 0.88 0.13 3kprA1 ALA 125 H 0.34 0.50 0.32 -0.55 8.40 9.02 3kprA1 ALA 125 HA 0.48 0.26 1.12 -0.75 4.34 5.44 3kprA1 ALA 125 HB3 0.22 0.02 0.03 -0.04 1.41 1.64 3kprA1 LEU 126 H 0.32 0.60 0.31 -0.55 8.37 9.05 3kprA1 LEU 126 HA -0.55 0.07 0.79 -0.75 4.35 3.90 3kprA1 LEU 126 HB2 -0.37 0.00 0.12 -0.04 1.64 1.36 3kprA1 LEU 126 HB3 -0.04 -0.12 0.16 -0.04 1.64 1.59 3kprA1 LEU 126 HG -0.31 0.24 -0.17 -0.04 1.64 1.36 3kprA1 LEU 126 HD13 -0.99 0.01 -0.09 -0.04 0.93 -0.18 3kprA1 LEU 126 HD23 -0.12 -0.01 -0.18 -0.04 0.89 0.54 3kprA1 ASN 127 H -0.27 0.56 0.36 -0.55 8.53 8.63 3kprA1 ASN 127 HA -0.05 0.13 0.52 -0.75 4.76 4.61 3kprA1 ASN 127 HB2 -0.13 -0.10 0.10 -0.04 2.88 2.71 3kprA1 ASN 127 HB3 -0.07 -0.08 0.09 -0.04 2.79 2.69 3kprA1 ASN 127 HD21 0.03 0.13 -0.37 -0.04 7.03 6.78 3kprA1 ASN 127 HD22 -0.04 -0.15 -0.30 -0.04 7.74 7.21 3kprA1 GLU 128 H -0.07 0.16 0.18 -0.55 8.60 8.33 3kprA1 GLU 128 HA -0.14 0.19 0.44 -0.75 4.29 4.02 3kprA1 GLU 128 HB2 -0.07 -0.01 0.17 -0.04 2.09 2.15 3kprA1 GLU 128 HB3 -0.07 0.01 0.04 -0.04 1.99 1.93 3kprA1 GLU 128 HG2 -0.09 0.05 0.10 -0.04 2.34 2.35 3kprA1 GLU 128 HG3 -0.16 0.01 0.13 -0.04 2.34 2.29 3kprA1 ASP 129 H -0.08 -0.03 -0.29 -0.55 8.40 7.45 3kprA1 ASP 129 HA -0.07 0.19 0.49 -0.75 4.63 4.49 3kprA1 ASP 129 HB2 -0.05 0.08 0.06 -0.04 2.71 2.76 3kprA1 ASP 129 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 3kprA1 LEU 130 H -0.15 0.48 -0.45 -0.55 8.37 7.71 3kprA1 LEU 130 HA -0.21 0.04 0.22 -0.75 4.35 3.65 3kprA1 LEU 130 HB2 -0.08 0.15 0.08 -0.04 1.64 1.76 3kprA1 LEU 130 HB3 -0.09 -0.09 0.12 -0.04 1.64 1.54 3kprA1 LEU 130 HG -0.09 0.20 -0.34 -0.04 1.64 1.37 3kprA1 LEU 130 HD13 -0.05 -0.02 -0.05 -0.04 0.93 0.77 3kprA1 LEU 130 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.67 3kprA1 SER 131 H -0.20 -0.24 -0.13 -0.55 8.46 7.34 3kprA1 SER 131 HA -0.10 0.16 0.76 -0.75 4.49 4.56 3kprA1 SER 131 HB2 -0.06 -0.08 -0.14 -0.04 3.95 3.63 3kprA1 SER 131 HB3 -0.04 -0.01 -0.01 -0.04 3.93 3.84 3kprA1 SER 132 H -0.23 -0.12 0.15 -0.55 8.46 7.72 3kprA1 SER 132 HA -0.04 0.25 0.90 -0.75 4.49 4.84 3kprA1 SER 132 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 3kprA1 SER 132 HB3 -0.00 0.11 -0.08 -0.04 3.93 3.91 3kprA1 TRP 133 H 0.24 0.25 0.20 -0.55 7.97 8.11 3kprA1 TRP 133 HA 0.10 0.23 1.09 -0.75 4.62 5.29 3kprA1 TRP 133 HB2 0.07 -0.00 0.03 -0.04 3.23 3.29 3kprA1 TRP 133 HB3 0.11 0.03 -0.07 -0.04 3.23 3.25 3kprA1 TRP 133 HD1 0.13 0.05 -0.08 -0.04 7.22 7.28 3kprA1 TRP 133 HE1 0.15 -0.08 -0.16 -0.04 10.20 10.06 3kprA1 TRP 133 HE3 0.30 0.02 -0.47 -0.04 7.59 7.40 3kprA1 TRP 133 HZ2 -0.05 -0.07 -0.27 -0.04 7.44 7.01 3kprA1 TRP 133 HZ3 0.44 0.10 -0.14 -0.04 7.13 7.49 3kprA1 TRP 133 HH2 0.02 0.03 -0.13 -0.04 7.19 7.07 3kprA1 THR 134 H 0.28 0.74 0.33 -0.55 8.28 9.09 3kprA1 THR 134 HA 0.11 0.18 0.98 -0.75 4.39 4.90 3kprA1 THR 134 HB 0.13 -0.03 0.15 -0.04 4.32 4.52 3kprA1 THR 134 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 3kprA1 ALA 135 H 0.04 0.20 0.08 -0.55 8.40 8.17 3kprA1 ALA 135 HA -0.07 0.21 0.93 -0.75 4.34 4.65 3kprA1 ALA 135 HB3 -0.13 -0.00 -0.05 -0.04 1.41 1.18 3kprA1 ALA 136 H -0.08 0.63 0.25 -0.55 8.40 8.65 3kprA1 ALA 136 HA 0.02 0.11 0.52 -0.75 4.34 4.25 3kprA1 ALA 136 HB3 0.07 0.02 -0.04 -0.04 1.41 1.41 3kprA1 ASP 137 H -0.11 0.09 -0.03 -0.55 8.40 7.80 3kprA1 ASP 137 HA -0.02 0.20 0.39 -0.75 4.63 4.45 3kprA1 ASP 137 HB2 0.04 -0.16 0.23 -0.04 2.71 2.78 3kprA1 ASP 137 HB3 0.06 0.27 0.11 -0.04 2.70 3.10 3kprA1 THR 138 H -0.04 0.25 0.18 -0.55 8.28 8.12 3kprA1 THR 138 HA -0.12 0.10 0.39 -0.75 4.39 4.01 3kprA1 THR 138 HB -0.11 0.05 0.09 -0.04 4.32 4.31 3kprA1 THR 138 HG23 -0.05 0.02 0.07 -0.04 1.22 1.22 3kprA1 ALA 139 H -0.16 0.12 -0.04 -0.55 8.40 7.77 3kprA1 ALA 139 HA -0.43 0.17 0.55 -0.75 4.34 3.88 3kprA1 ALA 139 HB3 -0.49 0.05 0.05 -0.04 1.41 0.98 3kprA1 ALA 140 H -0.33 0.10 -0.25 -0.55 8.40 7.37 3kprA1 ALA 140 HA -0.76 0.08 0.46 -0.75 4.34 3.37 3kprA1 ALA 140 HB3 -0.98 -0.01 0.06 -0.04 1.41 0.44 3kprA1 GLN 141 H -0.27 0.26 -0.41 -0.55 8.47 7.51 3kprA1 GLN 141 HA -0.20 0.00 0.53 -0.75 4.36 3.95 3kprA1 GLN 141 HB2 -0.17 0.21 0.20 -0.04 2.15 2.34 3kprA1 GLN 141 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.86 3kprA1 GLN 141 HG2 -0.09 -0.05 0.04 -0.04 2.40 2.26 3kprA1 GLN 141 HG3 -0.12 0.14 -0.02 -0.04 2.39 2.35 3kprA1 GLN 141 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 3kprA1 GLN 141 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 3kprA1 ILE 142 H -0.35 0.40 -0.27 -0.55 8.25 7.49 3kprA1 ILE 142 HA -0.24 0.05 0.48 -0.75 4.18 3.72 3kprA1 ILE 142 HB -0.76 0.12 0.14 -0.04 1.89 1.35 3kprA1 ILE 142 HG12 -0.35 -0.04 0.07 -0.04 1.49 1.13 3kprA1 ILE 142 HG13 -0.41 0.12 0.20 -0.04 1.21 1.08 3kprA1 ILE 142 HG23 -0.32 -0.01 -0.02 -0.04 0.93 0.53 3kprA1 ILE 142 HD13 -0.80 0.01 0.11 -0.04 0.88 0.15 3kprA1 THR 143 H -0.31 0.24 -0.18 -0.55 8.28 7.48 3kprA1 THR 143 HA -0.42 0.06 0.43 -0.75 4.39 3.71 3kprA1 THR 143 HB -0.63 0.17 0.09 -0.04 4.32 3.90 3kprA1 THR 143 HG23 -1.72 -0.01 -0.09 -0.04 1.22 -0.64 3kprA1 GLN 144 H -0.39 0.40 -0.30 -0.55 8.47 7.63 3kprA1 GLN 144 HA -0.39 -0.03 0.33 -0.75 4.36 3.52 3kprA1 GLN 144 HB2 -0.21 0.05 0.10 -0.04 2.15 2.05 3kprA1 GLN 144 HB3 -0.14 0.19 0.16 -0.04 2.02 2.19 3kprA1 GLN 144 HG2 0.05 -0.01 -0.08 -0.04 2.40 2.32 3kprA1 GLN 144 HG3 0.12 -0.09 -0.01 -0.04 2.39 2.36 3kprA1 GLN 144 HE21 0.07 0.03 0.08 -0.04 6.97 7.10 3kprA1 GLN 144 HE22 0.16 -0.10 0.07 -0.04 7.69 7.78 3kprA1 ARG 145 H -0.16 0.55 -0.14 -0.55 8.46 8.16 3kprA1 ARG 145 HA -0.02 0.02 0.53 -0.75 4.34 4.12 3kprA1 ARG 145 HB2 -0.10 0.11 0.16 -0.04 1.90 2.04 3kprA1 ARG 145 HB3 -0.04 -0.02 0.05 -0.04 1.80 1.74 3kprA1 ARG 145 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 3kprA1 ARG 145 HG3 -0.10 0.23 0.10 -0.04 1.67 1.86 3kprA1 ARG 145 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 3kprA1 ARG 145 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.13 3kprA1 LYS 146 H -0.13 0.51 -0.12 -0.55 8.42 8.12 3kprA1 LYS 146 HA 0.02 0.03 0.48 -0.75 4.32 4.09 3kprA1 LYS 146 HB2 -0.17 0.15 0.22 -0.04 1.87 2.03 3kprA1 LYS 146 HB3 0.11 -0.05 -0.02 -0.04 1.79 1.79 3kprA1 LYS 146 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 3kprA1 LYS 146 HG3 -0.06 0.14 0.06 -0.04 1.46 1.55 3kprA1 LYS 146 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.54 3kprA1 LYS 146 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.64 3kprA1 LYS 146 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3kprA1 LYS 146 HE3 0.08 -0.00 -0.07 -0.04 2.99 2.96 3kprA1 TRP 147 H -0.02 0.58 -0.18 -0.55 7.97 7.80 3kprA1 TRP 147 HA -0.12 0.04 0.35 -0.75 4.62 4.13 3kprA1 TRP 147 HB2 -0.56 0.10 0.08 -0.04 3.23 2.80 3kprA1 TRP 147 HB3 -0.51 -0.14 -0.01 -0.04 3.23 2.52 3kprA1 TRP 147 HD1 -0.17 -0.04 -0.24 -0.04 7.22 6.72 3kprA1 TRP 147 HE1 -0.20 0.01 -0.07 -0.04 10.20 9.90 3kprA1 TRP 147 HE3 -2.48 -0.03 -0.14 -0.04 7.59 4.89 3kprA1 TRP 147 HZ2 -0.36 0.02 -0.08 -0.04 7.44 6.98 3kprA1 TRP 147 HZ3 -0.72 -0.00 -0.16 -0.04 7.13 6.20 3kprA1 TRP 147 HH2 -1.01 0.01 -0.10 -0.04 7.19 6.05 3kprA1 GLU 148 H 0.11 0.51 -0.16 -0.55 8.60 8.51 3kprA1 GLU 148 HA 0.23 -0.01 0.67 -0.75 4.29 4.42 3kprA1 GLU 148 HB2 0.09 0.11 0.22 -0.04 2.09 2.47 3kprA1 GLU 148 HB3 0.10 -0.00 0.04 -0.04 1.99 2.09 3kprA1 GLU 148 HG2 0.22 -0.02 0.10 -0.04 2.34 2.61 3kprA1 GLU 148 HG3 0.31 -0.05 0.06 -0.04 2.34 2.62 3kprA1 ALA 149 H 0.07 0.47 -0.10 -0.55 8.40 8.30 3kprA1 ALA 149 HA 0.05 0.07 0.57 -0.75 4.34 4.27 3kprA1 ALA 149 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 3kprA1 ALA 150 H 0.08 0.30 -0.20 -0.55 8.40 8.04 3kprA1 ALA 150 HA 0.03 0.13 0.51 -0.75 4.34 4.25 3kprA1 ALA 150 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 3kprA1 ARG 151 H 0.08 0.20 -0.63 -0.55 8.46 7.56 3kprA1 ARG 151 HA 0.10 0.04 0.30 -0.75 4.34 4.03 3kprA1 ARG 151 HB2 0.02 0.19 -0.03 -0.04 1.90 2.04 3kprA1 ARG 151 HB3 0.04 -0.13 0.19 -0.04 1.80 1.86 3kprA1 ARG 151 HG2 0.05 0.02 0.02 -0.04 1.67 1.71 3kprA1 ARG 151 HG3 0.04 0.15 -0.23 -0.04 1.67 1.58 3kprA1 ARG 151 HD2 0.02 0.02 -0.04 -0.04 3.22 3.17 3kprA1 ARG 151 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 3kprA1 VAL 152 H 0.12 0.57 0.06 -0.55 8.24 8.44 3kprA1 VAL 152 HA -0.07 0.13 0.34 -0.75 4.13 3.78 3kprA1 VAL 152 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 3kprA1 VAL 152 HG13 -0.57 -0.01 -0.14 -0.04 0.97 0.21 3kprA1 VAL 152 HG23 -0.56 0.03 -0.03 -0.04 0.95 0.35 3kprA1 ALA 153 H 0.39 0.18 -0.10 -0.55 8.40 8.34 3kprA1 ALA 153 HA 0.10 -0.01 0.21 -0.75 4.34 3.89 3kprA1 ALA 153 HB3 -0.06 0.05 -0.17 -0.04 1.41 1.19 3kprA1 GLU 154 H 0.06 0.16 -0.46 -0.55 8.60 7.82 3kprA1 GLU 154 HA 0.01 0.07 0.45 -0.75 4.29 4.07 3kprA1 GLU 154 HB2 0.03 0.29 0.12 -0.04 2.09 2.48 3kprA1 GLU 154 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 3kprA1 GLU 154 HG2 0.01 -0.01 0.05 -0.04 2.34 2.36 3kprA1 GLU 154 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 3kprA1 GLN 155 H 0.02 0.37 -0.09 -0.55 8.47 8.23 3kprA1 GLN 155 HA 0.02 0.01 0.44 -0.75 4.36 4.08 3kprA1 GLN 155 HB2 -0.03 0.06 0.15 -0.04 2.15 2.29 3kprA1 GLN 155 HB3 -0.04 0.09 0.13 -0.04 2.02 2.17 3kprA1 GLN 155 HG2 -0.04 -0.05 -0.11 -0.04 2.40 2.16 3kprA1 GLN 155 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.36 3kprA1 GLN 155 HE21 -0.08 0.00 -0.03 -0.04 6.97 6.83 3kprA1 GLN 155 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 3kprA1 ASP 156 H 0.03 0.35 -0.16 -0.55 8.40 8.07 3kprA1 ASP 156 HA 0.07 -0.01 0.40 -0.75 4.63 4.34 3kprA1 ASP 156 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 3kprA1 ASP 156 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59 3kprA1 ARG 157 H 0.00 0.77 0.01 -0.55 8.46 8.69 3kprA1 ARG 157 HA -0.00 -0.05 0.40 -0.75 4.34 3.94 3kprA1 ARG 157 HB2 -0.03 0.26 0.22 -0.04 1.90 2.30 3kprA1 ARG 157 HB3 -0.01 0.05 0.15 -0.04 1.80 1.96 3kprA1 ARG 157 HG2 -0.02 -0.09 -0.02 -0.04 1.67 1.50 3kprA1 ARG 157 HG3 -0.04 -0.01 0.08 -0.04 1.67 1.65 3kprA1 ARG 157 HD2 -0.03 0.12 0.03 -0.04 3.22 3.30 3kprA1 ARG 157 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 3kprA1 ALA 158 H 0.03 0.64 -0.16 -0.55 8.40 8.36 3kprA1 ALA 158 HA 0.02 0.02 0.42 -0.75 4.34 4.05 3kprA1 ALA 158 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3kprA1 TYR 159 H 0.17 0.61 -0.11 -0.55 8.29 8.41 3kprA1 TYR 159 HA 0.03 -0.08 0.57 -0.75 4.56 4.33 3kprA1 TYR 159 HB2 0.03 0.01 0.11 -0.04 3.06 3.16 3kprA1 TYR 159 HB3 0.04 0.20 0.22 -0.04 2.98 3.39 3kprA1 TYR 159 HD2 0.11 0.05 -0.02 -0.04 7.15 7.24 3kprA1 TYR 159 HE2 0.26 0.02 -0.11 -0.04 6.85 6.98 3kprA1 LEU 160 H 0.11 0.69 0.02 -0.55 8.37 8.65 3kprA1 LEU 160 HA -0.20 -0.06 0.34 -0.75 4.35 3.67 3kprA1 LEU 160 HB2 0.02 0.10 0.09 -0.04 1.64 1.81 3kprA1 LEU 160 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 3kprA1 LEU 160 HG 0.26 0.16 0.09 -0.04 1.64 2.11 3kprA1 LEU 160 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3kprA1 LEU 160 HD23 0.26 0.00 0.02 -0.04 0.89 1.13 3kprA1 GLU 161 H -0.03 0.55 -0.15 -0.55 8.60 8.42 3kprA1 GLU 161 HA -0.05 0.06 0.60 -0.75 4.29 4.15 3kprA1 GLU 161 HB2 -0.02 0.13 0.08 -0.04 2.09 2.23 3kprA1 GLU 161 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 3kprA1 GLU 161 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.25 3kprA1 GLU 161 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 3kprA1 GLY 162 H -0.08 0.13 -0.54 -0.55 8.43 7.38 3kprA1 GLY 162 HA2 -0.05 0.16 0.80 -0.51 4.01 4.41 3kprA1 GLY 162 HA3 -0.03 0.07 0.41 -0.51 4.01 3.94 3kprA1 LEU 163 H -0.06 0.18 0.24 -0.55 8.37 8.18 3kprA1 LEU 163 HA -0.05 0.03 0.32 -0.75 4.35 3.89 3kprA1 LEU 163 HB2 0.08 0.01 0.15 -0.04 1.64 1.84 3kprA1 LEU 163 HB3 0.09 0.01 0.16 -0.04 1.64 1.87 3kprA1 LEU 163 HG 0.19 -0.00 -0.16 -0.04 1.64 1.62 3kprA1 LEU 163 HD13 0.06 -0.01 0.02 -0.04 0.93 0.96 3kprA1 LEU 163 HD23 0.25 0.00 -0.02 -0.04 0.89 1.08 3kprA1 CYS 164 H -0.73 0.76 0.00 -0.55 8.50 7.98 3kprA1 CYS 164 HA -0.26 -0.01 0.30 -0.75 4.58 3.85 3kprA1 CYS 164 HB2 -1.08 -0.01 -0.08 -0.04 2.97 1.76 3kprA1 CYS 164 HB3 -0.28 0.18 0.13 -0.04 2.97 2.96 3kprA1 VAL 165 H -0.16 0.32 -0.21 -0.55 8.24 7.64 3kprA1 VAL 165 HA -0.08 -0.02 0.34 -0.75 4.13 3.62 3kprA1 VAL 165 HB -0.06 0.12 -0.00 -0.04 2.12 2.14 3kprA1 VAL 165 HG13 -0.05 0.02 -0.02 -0.04 0.97 0.88 3kprA1 VAL 165 HG23 -0.08 -0.00 -0.13 -0.04 0.95 0.70 3kprA1 GLU 166 H -0.11 0.45 -0.25 -0.55 8.60 8.15 3kprA1 GLU 166 HA -0.09 0.06 0.45 -0.75 4.29 3.95 3kprA1 GLU 166 HB2 -0.08 0.09 0.11 -0.04 2.09 2.16 3kprA1 GLU 166 HB3 -0.07 -0.07 -0.05 -0.04 1.99 1.76 3kprA1 GLU 166 HG2 -0.05 -0.05 0.02 -0.04 2.34 2.22 3kprA1 GLU 166 HG3 -0.06 0.05 0.02 -0.04 2.34 2.31 3kprA1 SER 167 H -0.14 0.78 0.01 -0.55 8.46 8.56 3kprA1 SER 167 HA -0.35 0.00 0.48 -0.75 4.49 3.86 3kprA1 SER 167 HB2 -0.46 -0.07 0.02 -0.04 3.95 3.39 3kprA1 SER 167 HB3 -0.07 -0.04 0.09 -0.04 3.93 3.87 3kprA1 LEU 168 H -0.20 0.56 -0.15 -0.55 8.37 8.04 3kprA1 LEU 168 HA -0.18 -0.02 0.39 -0.75 4.35 3.79 3kprA1 LEU 168 HB2 -0.04 0.01 0.06 -0.04 1.64 1.64 3kprA1 LEU 168 HB3 -0.08 0.13 0.08 -0.04 1.64 1.73 3kprA1 LEU 168 HG -0.06 0.04 -0.28 -0.04 1.64 1.30 3kprA1 LEU 168 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 3kprA1 LEU 168 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.61 3kprA1 ARG 169 H -0.16 0.56 -0.19 -0.55 8.46 8.12 3kprA1 ARG 169 HA -0.13 0.03 0.39 -0.75 4.34 3.87 3kprA1 ARG 169 HB2 -0.11 0.14 0.15 -0.04 1.90 2.03 3kprA1 ARG 169 HB3 -0.09 -0.05 0.01 -0.04 1.80 1.63 3kprA1 ARG 169 HG2 -0.07 -0.08 0.05 -0.04 1.67 1.53 3kprA1 ARG 169 HG3 -0.08 0.38 0.14 -0.04 1.67 2.07 3kprA1 ARG 169 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 3kprA1 ARG 169 HD3 -0.04 0.08 0.08 -0.04 3.22 3.30 3kprA1 ARG 170 H -0.23 0.39 -0.26 -0.55 8.46 7.81 3kprA1 ARG 170 HA -0.09 0.03 0.49 -0.75 4.34 4.01 3kprA1 ARG 170 HB2 -0.14 0.06 0.13 -0.04 1.90 1.91 3kprA1 ARG 170 HB3 -0.28 0.11 0.16 -0.04 1.80 1.75 3kprA1 ARG 170 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 3kprA1 ARG 170 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 3kprA1 ARG 170 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3kprA1 ARG 170 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.14 3kprA1 TYR 171 H -0.33 0.59 -0.09 -0.55 8.29 7.91 3kprA1 TYR 171 HA -0.19 0.01 0.42 -0.75 4.56 4.04 3kprA1 TYR 171 HB2 -0.33 0.14 0.12 -0.04 3.06 2.95 3kprA1 TYR 171 HB3 -0.72 -0.08 -0.03 -0.04 2.98 2.11 3kprA1 TYR 171 HD2 -0.10 -0.03 -0.10 -0.04 7.15 6.89 3kprA1 TYR 171 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 3kprA1 LEU 172 H -0.22 0.65 -0.15 -0.55 8.37 8.10 3kprA1 LEU 172 HA -0.44 0.00 0.27 -0.75 4.35 3.43 3kprA1 LEU 172 HB2 -0.22 0.10 0.08 -0.04 1.64 1.56 3kprA1 LEU 172 HB3 -0.30 0.00 -0.09 -0.04 1.64 1.21 3kprA1 LEU 172 HG -0.26 0.05 -0.05 -0.04 1.64 1.34 3kprA1 LEU 172 HD13 -0.22 -0.02 -0.16 -0.04 0.93 0.49 3kprA1 LEU 172 HD23 -0.61 -0.02 -0.11 -0.04 0.89 0.11 3kprA1 GLU 173 H -0.16 0.37 -0.36 -0.55 8.60 7.90 3kprA1 GLU 173 HA -0.12 0.07 0.57 -0.75 4.29 4.06 3kprA1 GLU 173 HB2 -0.08 0.05 0.09 -0.04 2.09 2.11 3kprA1 GLU 173 HB3 -0.08 0.06 0.17 -0.04 1.99 2.11 3kprA1 GLU 173 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.21 3kprA1 GLU 173 HG3 -0.04 -0.02 -0.20 -0.04 2.34 2.04 3kprA1 ASN 174 H -0.09 0.60 0.01 -0.55 8.53 8.49 3kprA1 ASN 174 HA -0.01 0.02 0.43 -0.75 4.76 4.45 3kprA1 ASN 174 HB2 0.07 0.07 0.15 -0.04 2.88 3.13 3kprA1 ASN 174 HB3 0.13 -0.02 0.12 -0.04 2.79 2.97 3kprA1 ASN 174 HD21 0.04 -0.09 -0.01 -0.04 7.03 6.93 3kprA1 ASN 174 HD22 0.13 -0.02 -0.05 -0.04 7.74 7.76 3kprA1 GLY 175 H -0.37 0.48 -0.43 -0.55 8.43 7.56 3kprA1 GLY 175 HA2 -0.09 0.12 0.83 -0.51 4.01 4.36 3kprA1 GLY 175 HA3 -0.83 -0.03 0.36 -0.51 4.01 2.99 3kprA1 LYS 176 H -0.13 0.43 -0.28 -0.55 8.42 7.89 3kprA1 LYS 176 HA -0.17 0.15 0.45 -0.75 4.32 4.00 3kprA1 LYS 176 HB2 -0.06 -0.04 0.06 -0.04 1.87 1.78 3kprA1 LYS 176 HB3 -0.10 0.14 0.25 -0.04 1.79 2.04 3kprA1 LYS 176 HG2 -0.06 0.11 0.12 -0.04 1.46 1.59 3kprA1 LYS 176 HG3 -0.04 -0.08 -0.03 -0.04 1.46 1.27 3kprA1 LYS 176 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 3kprA1 LYS 176 HD3 -0.05 0.02 0.09 -0.04 1.68 1.70 3kprA1 LYS 176 HE2 -0.02 0.07 0.04 -0.04 2.99 3.03 3kprA1 LYS 176 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 3kprA1 GLU 177 H -0.05 0.10 -0.19 -0.55 8.60 7.92 3kprA1 GLU 177 HA -0.01 0.11 0.25 -0.75 4.29 3.89 3kprA1 GLU 177 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 3kprA1 GLU 177 HB3 0.01 0.00 -0.04 -0.04 1.99 1.92 3kprA1 GLU 177 HG2 0.01 0.06 0.09 -0.04 2.34 2.46 3kprA1 GLU 177 HG3 0.01 -0.01 0.03 -0.04 2.34 2.32 3kprA1 THR 178 H -0.05 0.07 -0.35 -0.55 8.28 7.40 3kprA1 THR 178 HA -0.01 0.28 0.98 -0.75 4.39 4.89 3kprA1 THR 178 HB -0.05 0.03 0.01 -0.04 4.32 4.27 3kprA1 THR 178 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 3kprA1 LEU 179 H -0.14 0.50 0.16 -0.55 8.37 8.35 3kprA1 LEU 179 HA 0.06 0.04 0.41 -0.75 4.35 4.11 3kprA1 LEU 179 HB2 -0.31 0.14 0.05 -0.04 1.64 1.47 3kprA1 LEU 179 HB3 -0.18 -0.07 0.00 -0.04 1.64 1.36 3kprA1 LEU 179 HG -0.52 0.00 0.12 -0.04 1.64 1.20 3kprA1 LEU 179 HD13 -1.22 -0.01 -0.12 -0.04 0.93 -0.46 3kprA1 LEU 179 HD23 0.15 -0.02 -0.01 -0.04 0.89 0.98 3kprA1 GLN 180 H -0.04 0.36 -0.08 -0.55 8.47 8.16 3kprA1 GLN 180 HA 0.12 0.16 0.72 -0.75 4.36 4.61 3kprA1 GLN 180 HB2 -0.03 0.12 0.11 -0.04 2.15 2.31 3kprA1 GLN 180 HB3 0.03 -0.04 0.10 -0.04 2.02 2.07 3kprA1 GLN 180 HG2 -0.24 0.01 -0.15 -0.04 2.40 1.97 3kprA1 GLN 180 HG3 -0.19 0.02 -0.03 -0.04 2.39 2.15 3kprA1 GLN 180 HE21 -0.11 -0.08 -0.15 -0.04 6.97 6.59 3kprA1 GLN 180 HE22 -0.18 0.48 -0.14 -0.04 7.69 7.82 3kprA1 ARG 181 H 0.06 0.15 -0.41 -0.55 8.46 7.71 3kprA1 ARG 181 HA 0.07 0.10 0.88 -0.75 4.34 4.64 3kprA1 ARG 181 HB2 0.04 -0.07 -0.03 -0.04 1.90 1.80 3kprA1 ARG 181 HB3 0.05 0.13 0.04 -0.04 1.80 1.99 3kprA1 ARG 181 HG2 0.08 0.17 -0.16 -0.04 1.67 1.71 3kprA1 ARG 181 HG3 0.05 -0.06 0.04 -0.04 1.67 1.66 3kprA1 ARG 181 HD2 0.05 -0.05 0.00 -0.04 3.22 3.18 3kprA1 ARG 181 HD3 0.03 -0.07 0.02 -0.04 3.22 3.17 3kprA1 ALA 182 H 0.10 0.11 0.08 -0.55 8.40 8.15 3kprA1 ALA 182 HA 0.27 0.15 0.62 -0.75 4.34 4.63 3kprA1 ALA 182 HB3 0.11 -0.01 0.01 -0.04 1.41 1.49 3kprA1 ASP 183 H 0.36 0.43 0.33 -0.55 8.40 8.98 3kprA1 ASP 183 HA 0.16 0.18 0.86 -0.75 4.63 5.08 3kprA1 ASP 183 HB2 0.28 -0.25 0.22 -0.04 2.71 2.92 3kprA1 ASP 183 HB3 0.16 0.18 0.09 -0.04 2.70 3.09 3kprA1 PRO 184 HA 0.15 -0.01 0.43 -0.51 4.44 4.50 3kprA1 PRO 184 HB2 0.08 0.05 -0.08 -0.04 2.28 2.29 3kprA1 PRO 184 HB3 0.11 0.11 -0.05 -0.04 2.02 2.14 3kprA1 PRO 184 HG2 0.08 -0.02 0.07 -0.04 2.03 2.12 3kprA1 PRO 184 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 3kprA1 PRO 184 HD2 0.11 0.04 0.29 -0.04 3.68 4.08 3kprA1 PRO 184 HD3 0.12 0.30 0.25 -0.04 3.65 4.28 3kprA1 PRO 185 HA 0.17 0.25 0.36 -0.51 4.44 4.71 3kprA1 PRO 185 HB2 -0.03 -0.04 -0.16 -0.04 2.28 2.00 3kprA1 PRO 185 HB3 -0.15 -0.00 -0.12 -0.04 2.02 1.71 3kprA1 PRO 185 HG2 -0.08 0.01 -0.01 -0.04 2.03 1.91 3kprA1 PRO 185 HG3 -0.34 0.02 -0.07 -0.04 2.03 1.60 3kprA1 PRO 185 HD2 0.01 0.07 0.10 -0.04 3.68 3.82 3kprA1 PRO 185 HD3 -0.40 0.13 0.11 -0.04 3.65 3.46 3kprA1 LYS 186 H 0.15 0.76 0.30 -0.55 8.42 9.08 3kprA1 LYS 186 HA 0.09 0.11 0.80 -0.75 4.32 4.57 3kprA1 LYS 186 HB2 0.13 -0.02 0.18 -0.04 1.87 2.13 3kprA1 LYS 186 HB3 0.11 -0.03 -0.01 -0.04 1.79 1.82 3kprA1 LYS 186 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 3kprA1 LYS 186 HG3 0.08 0.13 -0.03 -0.04 1.46 1.60 3kprA1 LYS 186 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.69 3kprA1 LYS 186 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 3kprA1 LYS 186 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 3kprA1 LYS 186 HE3 0.06 0.12 0.01 -0.04 2.99 3.14 3kprA1 THR 187 H 0.11 0.20 0.14 -0.55 8.28 8.19 3kprA1 THR 187 HA 0.17 0.27 0.84 -0.75 4.39 4.92 3kprA1 THR 187 HB 0.06 -0.00 -0.02 -0.04 4.32 4.32 3kprA1 THR 187 HG23 0.02 0.04 -0.15 -0.04 1.22 1.09 3kprA1 HIS 188 H 0.07 0.35 0.27 -0.55 8.41 8.56 3kprA1 HIS 188 HA 0.12 0.10 0.41 -0.75 4.63 4.50 3kprA1 HIS 188 HB2 0.10 -0.01 0.09 -0.04 3.26 3.40 3kprA1 HIS 188 HB3 0.06 0.14 0.02 -0.04 3.20 3.38 3kprA1 HIS 188 HD2 0.07 0.03 -0.42 -0.04 6.97 6.61 3kprA1 HIS 188 HE1 -0.67 -0.01 -0.09 -0.04 7.75 6.93 3kprA1 VAL 189 H 0.30 0.22 0.16 -0.55 8.24 8.36 3kprA1 VAL 189 HA 0.38 0.31 1.11 -0.75 4.13 5.17 3kprA1 VAL 189 HB 0.39 0.02 -0.02 -0.04 2.12 2.46 3kprA1 VAL 189 HG13 0.56 -0.01 -0.29 -0.04 0.97 1.19 3kprA1 VAL 189 HG23 0.20 -0.02 -0.29 -0.04 0.95 0.80 3kprA1 THR 190 H 0.44 0.55 0.31 -0.55 8.28 9.03 3kprA1 THR 190 HA 0.33 0.19 0.92 -0.75 4.39 5.08 3kprA1 THR 190 HB -0.04 0.02 0.03 -0.04 4.32 4.29 3kprA1 THR 190 HG23 0.22 0.00 -0.10 -0.04 1.22 1.30 3kprA1 HIS 191 H -0.23 0.21 0.18 -0.55 8.41 8.03 3kprA1 HIS 191 HA -0.52 0.20 0.92 -0.75 4.63 4.48 3kprA1 HIS 191 HB2 -2.20 0.00 -0.08 -0.04 3.26 0.94 3kprA1 HIS 191 HB3 -0.93 0.01 0.14 -0.04 3.20 2.38 3kprA1 HIS 191 HD2 -0.86 -0.01 -0.11 -0.04 6.97 5.95 3kprA1 HIS 191 HE1 -0.19 0.00 -0.08 -0.04 7.75 7.44 3kprA1 HIS 192 H -0.53 0.63 0.22 -0.55 8.41 8.18 3kprA1 HIS 192 HA -0.25 0.23 0.95 -0.75 4.63 4.81 3kprA1 HIS 192 HB2 -0.24 -0.06 0.14 -0.04 3.26 3.06 3kprA1 HIS 192 HB3 -0.17 0.06 0.01 -0.04 3.20 3.07 3kprA1 HIS 192 HD2 -0.16 0.05 -0.25 -0.04 6.97 6.57 3kprA1 HIS 192 HE1 0.05 0.00 -0.09 -0.04 7.75 7.66 3kprA1 PRO 193 HA -0.23 -0.04 0.64 -0.51 4.44 4.29 3kprA1 PRO 193 HB2 -0.06 0.06 0.01 -0.04 2.28 2.24 3kprA1 PRO 193 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 3kprA1 PRO 193 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 3kprA1 PRO 193 HG3 0.02 -0.00 0.01 -0.04 2.03 2.01 3kprA1 PRO 193 HD2 -0.08 0.12 0.21 -0.04 3.68 3.89 3kprA1 PRO 193 HD3 -0.25 0.23 0.02 -0.04 3.65 3.61 3kprA1 ILE 194 H -0.11 0.33 0.45 -0.55 8.25 8.37 3kprA1 ILE 194 HA -0.06 0.20 0.94 -0.75 4.18 4.50 3kprA1 ILE 194 HB -0.08 0.00 0.05 -0.04 1.89 1.82 3kprA1 ILE 194 HG12 -0.13 -0.06 -0.05 -0.04 1.49 1.21 3kprA1 ILE 194 HG13 -0.11 -0.04 -0.11 -0.04 1.21 0.91 3kprA1 ILE 194 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3kprA1 ILE 194 HD13 -0.09 0.05 -0.17 -0.04 0.88 0.62 3kprA1 SER 195 H -0.06 0.39 0.29 -0.55 8.46 8.54 3kprA1 SER 195 HA -0.02 0.27 0.76 -0.75 4.49 4.74 3kprA1 SER 195 HB2 0.02 -0.10 0.26 -0.04 3.95 4.09 3kprA1 SER 195 HB3 -0.01 0.14 -0.02 -0.04 3.93 4.01 3kprA1 ASP 196 H 0.01 0.14 0.20 -0.55 8.40 8.20 3kprA1 ASP 196 HA -0.13 0.22 0.76 -0.75 4.63 4.73 3kprA1 ASP 196 HB2 -0.11 -0.02 0.11 -0.04 2.71 2.64 3kprA1 ASP 196 HB3 -0.35 0.05 0.08 -0.04 2.70 2.44 3kprA1 HIS 197 H 0.06 -0.02 0.08 -0.55 8.41 7.98 3kprA1 HIS 197 HA -0.01 0.23 0.90 -0.75 4.63 5.00 3kprA1 HIS 197 HB2 -0.02 0.01 0.04 -0.04 3.26 3.25 3kprA1 HIS 197 HB3 -0.01 0.04 0.17 -0.04 3.20 3.35 3kprA1 HIS 197 HD2 -0.00 0.04 0.00 -0.04 6.97 6.96 3kprA1 HIS 197 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 3kprA1 GLU 198 H -0.01 0.00 -0.10 -0.55 8.60 7.95 3kprA1 GLU 198 HA -0.05 0.38 0.91 -0.75 4.29 4.78 3kprA1 GLU 198 HB2 -0.02 -0.12 0.03 -0.04 2.09 1.93 3kprA1 GLU 198 HB3 -0.07 0.06 -0.10 -0.04 1.99 1.84 3kprA1 GLU 198 HG2 -0.04 0.11 -0.16 -0.04 2.34 2.21 3kprA1 GLU 198 HG3 0.01 -0.05 -0.39 -0.04 2.34 1.87 3kprA1 VAL 199 H -0.14 0.85 0.26 -0.55 8.24 8.67 3kprA1 VAL 199 HA -0.20 0.06 0.92 -0.75 4.13 4.15 3kprA1 VAL 199 HB -0.56 0.08 -0.18 -0.04 2.12 1.42 3kprA1 VAL 199 HG13 -0.09 -0.04 -0.20 -0.04 0.97 0.59 3kprA1 VAL 199 HG23 -0.14 0.01 -0.21 -0.04 0.95 0.57 3kprA1 THR 200 H -0.24 0.71 0.27 -0.55 8.28 8.47 3kprA1 THR 200 HA -0.26 0.16 0.85 -0.75 4.39 4.39 3kprA1 THR 200 HB -0.15 0.02 0.09 -0.04 4.32 4.24 3kprA1 THR 200 HG23 -0.19 -0.01 -0.23 -0.04 1.22 0.75 3kprA1 LEU 201 H -0.39 0.61 0.32 -0.55 8.37 8.36 3kprA1 LEU 201 HA -0.15 0.27 1.01 -0.75 4.35 4.72 3kprA1 LEU 201 HB2 -0.76 0.02 0.17 -0.04 1.64 1.04 3kprA1 LEU 201 HB3 -0.09 0.01 -0.03 -0.04 1.64 1.49 3kprA1 LEU 201 HG -0.36 -0.01 -0.12 -0.04 1.64 1.11 3kprA1 LEU 201 HD13 -0.21 -0.03 0.02 -0.04 0.93 0.67 3kprA1 LEU 201 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.57 3kprA1 ARG 202 H 0.12 0.55 0.20 -0.55 8.46 8.78 3kprA1 ARG 202 HA 0.06 0.27 0.99 -0.75 4.34 4.91 3kprA1 ARG 202 HB2 -0.23 -0.02 -0.17 -0.04 1.90 1.43 3kprA1 ARG 202 HB3 0.12 -0.05 0.04 -0.04 1.80 1.87 3kprA1 ARG 202 HG2 -1.38 -0.00 -0.30 -0.04 1.67 -0.05 3kprA1 ARG 202 HG3 -0.72 0.02 -0.23 -0.04 1.67 0.70 3kprA1 ARG 202 HD2 -0.69 -0.01 -0.13 -0.04 3.22 2.35 3kprA1 ARG 202 HD3 -2.73 0.00 -0.15 -0.04 3.22 0.30 3kprA1 CYS 203 H 0.34 0.82 0.32 -0.55 8.50 9.43 3kprA1 CYS 203 HA 0.20 0.13 0.85 -0.75 4.58 5.01 3kprA1 CYS 203 HB2 -0.13 -0.02 -0.05 -0.04 2.97 2.73 3kprA1 CYS 203 HB3 -0.05 -0.02 0.16 -0.04 2.97 3.02 3kprA1 TRP 204 H 0.24 0.60 0.38 -0.55 7.97 8.65 3kprA1 TRP 204 HA 0.15 0.14 0.82 -0.75 4.62 4.97 3kprA1 TRP 204 HB2 -0.59 0.00 0.19 -0.04 3.23 2.80 3kprA1 TRP 204 HB3 -0.08 0.03 -0.01 -0.04 3.23 3.12 3kprA1 TRP 204 HD1 -0.14 0.15 0.03 -0.04 7.22 7.22 3kprA1 TRP 204 HE1 -0.00 -0.05 -0.08 -0.04 10.20 10.02 3kprA1 TRP 204 HE3 0.21 0.06 -0.08 -0.04 7.59 7.74 3kprA1 TRP 204 HZ2 -0.23 -0.02 -0.10 -0.04 7.44 7.06 3kprA1 TRP 204 HZ3 0.30 0.01 -0.09 -0.04 7.13 7.30 3kprA1 TRP 204 HH2 -0.01 -0.00 -0.08 -0.04 7.19 7.06 3kprA1 ALA 205 H 0.34 0.60 0.37 -0.55 8.40 9.16 3kprA1 ALA 205 HA 0.16 0.16 0.50 -0.75 4.34 4.41 3kprA1 ALA 205 HB3 -0.09 -0.00 -0.02 -0.04 1.41 1.25 3kprA1 LEU 206 H 0.26 0.35 0.14 -0.55 8.37 8.57 3kprA1 LEU 206 HA 0.33 0.16 1.13 -0.75 4.35 5.22 3kprA1 LEU 206 HB2 0.21 0.07 0.09 -0.04 1.64 1.97 3kprA1 LEU 206 HB3 0.18 -0.01 0.03 -0.04 1.64 1.80 3kprA1 LEU 206 HG 0.39 -0.08 -0.40 -0.04 1.64 1.51 3kprA1 LEU 206 HD13 0.15 -0.00 -0.08 -0.04 0.93 0.96 3kprA1 LEU 206 HD23 0.40 0.03 0.00 -0.04 0.89 1.28 3kprA1 GLY 207 H 0.11 0.29 0.24 -0.55 8.43 8.52 3kprA1 GLY 207 HA2 0.03 -0.07 0.31 -0.51 4.01 3.76 3kprA1 GLY 207 HA3 0.09 0.07 0.42 -0.51 4.01 4.08 3kprA1 PHE 208 H -0.16 0.25 0.06 -0.55 8.34 7.94 3kprA1 PHE 208 HA 0.06 0.40 0.76 -0.75 4.62 5.08 3kprA1 PHE 208 HB2 -0.54 0.12 -0.07 -0.04 3.15 2.62 3kprA1 PHE 208 HB3 -0.16 -0.08 -0.26 -0.04 3.06 2.51 3kprA1 PHE 208 HD2 0.04 0.10 -0.37 -0.04 7.28 7.01 3kprA1 PHE 208 HE2 0.05 0.15 -0.20 -0.04 7.38 7.33 3kprA1 PHE 208 HZ 0.05 -0.00 -0.35 -0.04 7.32 6.97 3kprA1 TYR 209 H 0.41 0.61 0.29 -0.55 8.29 9.04 3kprA1 TYR 209 HA 0.38 -0.02 0.56 -0.75 4.56 4.72 3kprA1 TYR 209 HB2 0.17 0.01 -0.10 -0.04 3.06 3.10 3kprA1 TYR 209 HB3 0.18 -0.01 0.13 -0.04 2.98 3.24 3kprA1 TYR 209 HD2 0.28 0.13 -0.01 -0.04 7.15 7.50 3kprA1 TYR 209 HE2 0.24 0.11 -0.10 -0.04 6.85 7.06 3kprA1 PRO 210 HA -0.89 0.11 0.35 -0.51 4.44 3.50 3kprA1 PRO 210 HB2 -0.22 -0.12 0.05 -0.04 2.28 1.95 3kprA1 PRO 210 HB3 -0.51 -0.00 0.15 -0.04 2.02 1.61 3kprA1 PRO 210 HG2 -0.15 0.03 0.09 -0.04 2.03 1.96 3kprA1 PRO 210 HG3 -0.18 0.14 0.07 -0.04 2.03 2.02 3kprA1 PRO 210 HD2 -0.12 0.01 0.15 -0.04 3.68 3.67 3kprA1 PRO 210 HD3 0.01 0.22 0.63 -0.04 3.65 4.47 3kprA1 ALA 211 H -0.44 0.10 0.10 -0.55 8.40 7.62 3kprA1 ALA 211 HA -0.39 0.11 0.25 -0.75 4.34 3.56 3kprA1 ALA 211 HB3 -1.01 0.00 0.03 -0.04 1.41 0.39 3kprA1 GLU 212 H -0.10 -0.04 -0.28 -0.55 8.60 7.64 3kprA1 GLU 212 HA -0.03 -0.01 0.35 -0.75 4.29 3.85 3kprA1 GLU 212 HB2 -0.08 -0.04 0.04 -0.04 2.09 1.97 3kprA1 GLU 212 HB3 -0.07 -0.01 0.02 -0.04 1.99 1.89 3kprA1 GLU 212 HG2 -0.07 -0.01 -0.09 -0.04 2.34 2.14 3kprA1 GLU 212 HG3 -0.05 0.04 -0.35 -0.04 2.34 1.94 3kprA1 ILE 213 H -0.01 0.21 0.25 -0.55 8.25 8.15 3kprA1 ILE 213 HA -0.01 0.25 0.70 -0.75 4.18 4.37 3kprA1 ILE 213 HB -0.22 0.15 -0.32 -0.04 1.89 1.46 3kprA1 ILE 213 HG12 -0.22 -0.09 -0.23 -0.04 1.49 0.91 3kprA1 ILE 213 HG13 -0.19 0.18 0.07 -0.04 1.21 1.23 3kprA1 ILE 213 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 3kprA1 ILE 213 HD13 -0.94 -0.02 -0.16 -0.04 0.88 -0.28 3kprA1 THR 214 H -0.06 0.53 0.27 -0.55 8.28 8.46 3kprA1 THR 214 HA -0.05 0.13 0.78 -0.75 4.39 4.51 3kprA1 THR 214 HB -0.04 -0.04 0.10 -0.04 4.32 4.30 3kprA1 THR 214 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 3kprA1 LEU 215 H -0.05 0.23 0.05 -0.55 8.37 8.05 3kprA1 LEU 215 HA -0.09 0.40 0.96 -0.75 4.35 4.85 3kprA1 LEU 215 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 3kprA1 LEU 215 HB3 -0.11 -0.01 -0.12 -0.04 1.64 1.36 3kprA1 LEU 215 HG -0.12 -0.06 -0.33 -0.04 1.64 1.09 3kprA1 LEU 215 HD13 -0.04 0.03 -0.30 -0.04 0.93 0.58 3kprA1 LEU 215 HD23 -0.13 0.03 -0.17 -0.04 0.89 0.58 3kprA1 THR 216 H -0.07 0.53 0.18 -0.55 8.28 8.37 3kprA1 THR 216 HA 0.04 0.16 0.91 -0.75 4.39 4.75 3kprA1 THR 216 HB 0.03 0.00 -0.05 -0.04 4.32 4.27 3kprA1 THR 216 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 3kprA1 TRP 217 H 0.29 0.14 0.06 -0.55 7.97 7.91 3kprA1 TRP 217 HA 0.14 0.30 0.89 -0.75 4.62 5.20 3kprA1 TRP 217 HB2 0.09 -0.02 0.02 -0.04 3.23 3.28 3kprA1 TRP 217 HB3 0.17 0.01 -0.11 -0.04 3.23 3.26 3kprA1 TRP 217 HD1 0.06 -0.01 -0.31 -0.04 7.22 6.92 3kprA1 TRP 217 HE1 0.04 0.43 -0.11 -0.04 10.20 10.51 3kprA1 TRP 217 HE3 0.23 0.02 -0.17 -0.04 7.59 7.63 3kprA1 TRP 217 HZ2 0.06 -0.05 -0.39 -0.04 7.44 7.02 3kprA1 TRP 217 HZ3 0.20 0.12 -0.60 -0.04 7.13 6.80 3kprA1 TRP 217 HH2 0.14 -0.04 -0.23 -0.04 7.19 7.02 3kprA1 GLN 218 H 0.51 0.66 0.37 -0.55 8.47 9.47 3kprA1 GLN 218 HA 0.19 0.21 0.95 -0.75 4.36 4.96 3kprA1 GLN 218 HB2 0.30 0.04 -0.01 -0.04 2.15 2.44 3kprA1 GLN 218 HB3 0.13 -0.13 -0.22 -0.04 2.02 1.76 3kprA1 GLN 218 HG2 0.05 -0.02 -0.36 -0.04 2.40 2.04 3kprA1 GLN 218 HG3 0.08 -0.00 -0.50 -0.04 2.39 1.93 3kprA1 GLN 218 HE21 -0.36 0.03 -0.12 -0.04 6.97 6.48 3kprA1 GLN 218 HE22 -0.27 -0.04 -0.17 -0.04 7.69 7.17 3kprA1 ARG 219 H 0.04 0.48 0.25 -0.55 8.46 8.67 3kprA1 ARG 219 HA -0.30 0.36 1.06 -0.75 4.34 4.70 3kprA1 ARG 219 HB2 -0.53 -0.00 0.00 -0.04 1.90 1.33 3kprA1 ARG 219 HB3 -0.14 -0.02 0.13 -0.04 1.80 1.73 3kprA1 ARG 219 HG2 -0.31 0.03 -0.08 -0.04 1.67 1.27 3kprA1 ARG 219 HG3 -1.14 0.04 -0.02 -0.04 1.67 0.51 3kprA1 ARG 219 HD2 -0.09 0.00 -0.01 -0.04 3.22 3.08 3kprA1 ARG 219 HD3 -0.09 -0.03 -0.04 -0.04 3.22 3.01 3kprA1 ASP 220 H -0.10 0.51 0.21 -0.55 8.40 8.48 3kprA1 ASP 220 HA -0.02 0.08 0.36 -0.75 4.63 4.29 3kprA1 ASP 220 HB2 -0.03 0.12 0.02 -0.04 2.71 2.77 3kprA1 ASP 220 HB3 -0.02 0.00 0.16 -0.04 2.70 2.81 3kprA1 GLY 221 H 0.02 -0.01 -0.98 -0.55 8.43 6.91 3kprA1 GLY 221 HA2 0.06 0.00 0.15 -0.51 4.01 3.71 3kprA1 GLY 221 HA3 0.02 0.20 0.77 -0.51 4.01 4.49 3kprA1 GLU 222 H 0.01 0.54 0.03 -0.55 8.60 8.63 3kprA1 GLU 222 HA 0.00 0.14 0.78 -0.75 4.29 4.47 3kprA1 GLU 222 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 3kprA1 GLU 222 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 3kprA1 GLU 222 HG2 -0.00 0.04 -0.07 -0.04 2.34 2.27 3kprA1 GLU 222 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 3kprA1 ASP 223 H 0.01 0.14 0.17 -0.55 8.40 8.18 3kprA1 ASP 223 HA 0.05 0.16 0.53 -0.75 4.63 4.61 3kprA1 ASP 223 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 3kprA1 ASP 223 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 3kprA1 GLN 224 H 0.14 0.68 0.35 -0.55 8.47 9.09 3kprA1 GLN 224 HA 0.08 0.13 0.73 -0.75 4.36 4.55 3kprA1 GLN 224 HB2 0.25 0.14 -0.03 -0.04 2.15 2.47 3kprA1 GLN 224 HB3 0.15 -0.06 0.13 -0.04 2.02 2.20 3kprA1 GLN 224 HG2 0.11 0.07 -0.07 -0.04 2.40 2.47 3kprA1 GLN 224 HG3 0.24 -0.01 -0.14 -0.04 2.39 2.43 3kprA1 GLN 224 HE21 0.05 0.01 -0.02 -0.04 6.97 6.97 3kprA1 GLN 224 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 3kprA1 THR 225 H 0.06 0.22 -0.44 -0.55 8.28 7.57 3kprA1 THR 225 HA 0.08 0.09 0.21 -0.75 4.39 4.01 3kprA1 THR 225 HB 0.03 0.04 -0.01 -0.04 4.32 4.34 3kprA1 THR 225 HG23 0.03 0.02 0.09 -0.04 1.22 1.32 3kprA1 GLN 226 H 0.05 0.01 -0.47 -0.55 8.47 7.51 3kprA1 GLN 226 HA 0.02 0.23 0.91 -0.75 4.36 4.77 3kprA1 GLN 226 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 3kprA1 GLN 226 HB3 0.02 0.00 -0.01 -0.04 2.02 2.00 3kprA1 GLN 226 HG2 0.01 -0.02 -0.00 -0.04 2.40 2.35 3kprA1 GLN 226 HG3 0.01 0.04 0.09 -0.04 2.39 2.49 3kprA1 GLN 226 HE21 0.01 -0.00 0.00 -0.04 6.97 6.93 3kprA1 GLN 226 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3kprA1 ASP 227 H 0.05 0.12 0.00 -0.55 8.40 8.03 3kprA1 ASP 227 HA 0.01 0.17 0.74 -0.75 4.63 4.80 3kprA1 ASP 227 HB2 0.04 0.01 0.13 -0.04 2.71 2.85 3kprA1 ASP 227 HB3 -0.00 -0.01 0.22 -0.04 2.70 2.87 3kprA1 THR 228 H 0.06 0.08 -0.44 -0.55 8.28 7.43 3kprA1 THR 228 HA 0.07 0.24 0.94 -0.75 4.39 4.88 3kprA1 THR 228 HB 0.10 0.02 0.02 -0.04 4.32 4.42 3kprA1 THR 228 HG23 0.26 -0.00 -0.18 -0.04 1.22 1.25 3kprA1 GLU 229 H 0.08 0.70 0.31 -0.55 8.60 9.15 3kprA1 GLU 229 HA 0.04 0.16 0.88 -0.75 4.29 4.61 3kprA1 GLU 229 HB2 0.07 0.01 0.02 -0.04 2.09 2.14 3kprA1 GLU 229 HB3 0.21 -0.11 0.10 -0.04 1.99 2.15 3kprA1 GLU 229 HG2 0.04 0.05 -0.09 -0.04 2.34 2.29 3kprA1 GLU 229 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 3kprA1 LEU 230 H -0.04 0.25 0.15 -0.55 8.37 8.18 3kprA1 LEU 230 HA -0.15 0.19 1.03 -0.75 4.35 4.67 3kprA1 LEU 230 HB2 -0.01 -0.00 -0.14 -0.04 1.64 1.44 3kprA1 LEU 230 HB3 -0.07 -0.03 0.07 -0.04 1.64 1.57 3kprA1 LEU 230 HG -0.12 0.13 -0.06 -0.04 1.64 1.55 3kprA1 LEU 230 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 3kprA1 LEU 230 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 3kprA1 VAL 231 H -0.65 0.39 0.27 -0.55 8.24 7.70 3kprA1 VAL 231 HA -0.34 0.15 1.00 -0.75 4.13 4.19 3kprA1 VAL 231 HB -0.49 0.07 0.08 -0.04 2.12 1.75 3kprA1 VAL 231 HG13 -0.79 -0.01 -0.07 -0.04 0.97 0.05 3kprA1 VAL 231 HG23 -1.50 0.05 0.05 -0.04 0.95 -0.49 3kprA1 GLU 232 H -0.18 0.08 0.14 -0.55 8.60 8.09 3kprA1 GLU 232 HA -0.10 0.02 0.47 -0.75 4.29 3.93 3kprA1 GLU 232 HB2 -0.09 -0.04 0.15 -0.04 2.09 2.07 3kprA1 GLU 232 HB3 -0.07 0.02 0.01 -0.04 1.99 1.91 3kprA1 GLU 232 HG2 -0.05 0.17 0.03 -0.04 2.34 2.45 3kprA1 GLU 232 HG3 -0.06 -0.04 0.10 -0.04 2.34 2.29 3kprA1 THR 233 H -0.05 0.05 0.19 -0.55 8.28 7.93 3kprA1 THR 233 HA 0.05 0.23 0.68 -0.75 4.39 4.60 3kprA1 THR 233 HB -0.03 -0.09 0.10 -0.04 4.32 4.26 3kprA1 THR 233 HG23 0.15 0.03 -0.07 -0.04 1.22 1.30 3kprA1 ARG 234 H 0.11 0.64 0.42 -0.55 8.46 9.07 3kprA1 ARG 234 HA 0.09 0.18 0.90 -0.75 4.34 4.76 3kprA1 ARG 234 HB2 0.05 0.04 -0.00 -0.04 1.90 1.95 3kprA1 ARG 234 HB3 0.02 0.06 -0.13 -0.04 1.80 1.71 3kprA1 ARG 234 HG2 0.08 0.15 0.09 -0.04 1.67 1.94 3kprA1 ARG 234 HG3 0.10 -0.05 -0.11 -0.04 1.67 1.57 3kprA1 ARG 234 HD2 0.08 0.00 -0.06 -0.04 3.22 3.20 3kprA1 ARG 234 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 3kprA1 PRO 235 HA -0.22 0.13 0.63 -0.51 4.44 4.47 3kprA1 PRO 235 HB2 -0.07 -0.07 0.02 -0.04 2.28 2.12 3kprA1 PRO 235 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 3kprA1 PRO 235 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 3kprA1 PRO 235 HG3 0.06 0.05 0.08 -0.04 2.03 2.18 3kprA1 PRO 235 HD2 0.06 0.10 0.23 -0.04 3.68 4.04 3kprA1 PRO 235 HD3 0.14 0.18 0.19 -0.04 3.65 4.11 3kprA1 ALA 236 H -0.23 0.69 0.36 -0.55 8.40 8.67 3kprA1 ALA 236 HA -0.01 0.15 0.56 -0.75 4.34 4.29 3kprA1 ALA 236 HB3 -0.06 -0.02 -0.01 -0.04 1.41 1.28 3kprA1 GLY 237 H -0.14 0.08 -0.13 -0.55 8.43 7.70 3kprA1 GLY 237 HA2 -0.06 0.03 0.30 -0.51 4.01 3.77 3kprA1 GLY 237 HA3 -0.04 0.24 0.70 -0.51 4.01 4.40 3kprA1 ASP 238 H -0.09 0.07 -0.29 -0.55 8.40 7.54 3kprA1 ASP 238 HA -0.06 0.26 0.82 -0.75 4.63 4.89 3kprA1 ASP 238 HB2 -0.04 0.05 0.17 -0.04 2.71 2.85 3kprA1 ASP 238 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.66 3kprA1 ARG 239 H -0.15 0.03 -0.30 -0.55 8.46 7.50 3kprA1 ARG 239 HA -0.16 0.01 0.34 -0.75 4.34 3.77 3kprA1 ARG 239 HB2 -0.10 0.29 0.28 -0.04 1.90 2.33 3kprA1 ARG 239 HB3 -0.12 -0.01 0.15 -0.04 1.80 1.79 3kprA1 ARG 239 HG2 -0.03 -0.03 0.05 -0.04 1.67 1.62 3kprA1 ARG 239 HG3 -0.06 -0.03 -0.30 -0.04 1.67 1.24 3kprA1 ARG 239 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 3kprA1 ARG 239 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 3kprA1 THR 240 H -0.17 -0.03 -0.56 -0.55 8.28 6.98 3kprA1 THR 240 HA -0.05 0.32 0.72 -0.75 4.39 4.63 3kprA1 THR 240 HB -0.02 -0.04 -0.22 -0.04 4.32 3.99 3kprA1 THR 240 HG23 0.01 0.06 -0.18 -0.04 1.22 1.08 3kprA1 PHE 241 H -0.27 0.43 0.25 -0.55 8.34 8.20 3kprA1 PHE 241 HA -0.19 0.10 1.03 -0.75 4.62 4.80 3kprA1 PHE 241 HB2 -1.12 0.13 -0.03 -0.04 3.15 2.09 3kprA1 PHE 241 HB3 -0.39 0.00 0.01 -0.04 3.06 2.64 3kprA1 PHE 241 HD2 -0.06 0.14 -0.21 -0.04 7.28 7.11 3kprA1 PHE 241 HE2 0.15 -0.01 -0.01 -0.04 7.38 7.47 3kprA1 PHE 241 HZ 0.15 0.16 0.08 -0.04 7.32 7.68 3kprA1 GLN 242 H 0.06 0.58 0.38 -0.55 8.47 8.95 3kprA1 GLN 242 HA 0.33 0.24 0.97 -0.75 4.36 5.15 3kprA1 GLN 242 HB2 0.17 0.01 0.06 -0.04 2.15 2.35 3kprA1 GLN 242 HB3 0.32 0.02 0.10 -0.04 2.02 2.41 3kprA1 GLN 242 HG2 0.15 -0.04 -0.01 -0.04 2.40 2.46 3kprA1 GLN 242 HG3 0.06 -0.06 -0.30 -0.04 2.39 2.04 3kprA1 GLN 242 HE21 0.11 0.02 -0.02 -0.04 6.97 7.03 3kprA1 GLN 242 HE22 0.09 -0.06 -0.02 -0.04 7.69 7.66 3kprA1 LYS 243 H 0.43 0.61 0.34 -0.55 8.42 9.24 3kprA1 LYS 243 HA -0.01 0.10 0.43 -0.75 4.32 4.08 3kprA1 LYS 243 HB2 0.29 0.02 -0.17 -0.04 1.87 1.97 3kprA1 LYS 243 HB3 0.08 -0.04 -0.06 -0.04 1.79 1.73 3kprA1 LYS 243 HG2 -0.11 0.04 -0.01 -0.04 1.46 1.34 3kprA1 LYS 243 HG3 -0.07 0.11 -0.02 -0.04 1.46 1.44 3kprA1 LYS 243 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 3kprA1 LYS 243 HD3 -0.05 -0.08 -0.14 -0.04 1.68 1.37 3kprA1 LYS 243 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 3kprA1 LYS 243 HE3 -0.09 0.04 0.00 -0.04 2.99 2.90 3kprA1 TRP 244 H -0.44 0.21 0.17 -0.55 7.97 7.36 3kprA1 TRP 244 HA -0.22 0.37 0.72 -0.75 4.62 4.74 3kprA1 TRP 244 HB2 -0.89 -0.01 -0.07 -0.04 3.23 2.23 3kprA1 TRP 244 HB3 -1.01 -0.01 -0.04 -0.04 3.23 2.13 3kprA1 TRP 244 HD1 -0.58 0.01 -0.14 -0.04 7.22 6.47 3kprA1 TRP 244 HE1 -0.10 0.02 -0.08 -0.04 10.20 9.99 3kprA1 TRP 244 HE3 -0.21 0.03 -0.69 -0.04 7.59 6.68 3kprA1 TRP 244 HZ2 -0.09 0.01 -0.09 -0.04 7.44 7.23 3kprA1 TRP 244 HZ3 -0.10 -0.00 -0.16 -0.04 7.13 6.83 3kprA1 TRP 244 HH2 -0.09 -0.00 -0.14 -0.04 7.19 6.92 3kprA1 ALA 245 H 0.21 0.51 0.28 -0.55 8.40 8.85 3kprA1 ALA 245 HA 0.25 0.26 1.04 -0.75 4.34 5.14 3kprA1 ALA 245 HB3 0.16 -0.00 -0.04 -0.04 1.41 1.48 3kprA1 ALA 246 H 0.39 0.90 0.39 -0.55 8.40 9.53 3kprA1 ALA 246 HA 0.11 0.36 1.15 -0.75 4.34 5.20 3kprA1 ALA 246 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.37 3kprA1 VAL 247 H -0.38 0.50 0.30 -0.55 8.24 8.12 3kprA1 VAL 247 HA -0.20 0.21 0.73 -0.75 4.13 4.12 3kprA1 VAL 247 HB -0.45 0.02 -0.09 -0.04 2.12 1.55 3kprA1 VAL 247 HG13 -1.51 -0.01 -0.03 -0.04 0.97 -0.62 3kprA1 VAL 247 HG23 -0.20 0.08 -0.09 -0.04 0.95 0.70 3kprA1 VAL 248 H -0.17 0.24 0.16 -0.55 8.24 7.91 3kprA1 VAL 248 HA -0.24 0.09 0.70 -0.75 4.13 3.93 3kprA1 VAL 248 HB -0.11 0.02 0.13 -0.04 2.12 2.13 3kprA1 VAL 248 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.61 3kprA1 VAL 248 HG23 -0.10 -0.00 -0.04 -0.04 0.95 0.76 3kprA1 VAL 249 H -0.27 0.75 0.41 -0.55 8.24 8.57 3kprA1 VAL 249 HA -0.23 0.20 0.90 -0.75 4.13 4.24 3kprA1 VAL 249 HB -0.50 0.05 0.01 -0.04 2.12 1.63 3kprA1 VAL 249 HG13 -1.23 0.05 -0.26 -0.04 0.97 -0.51 3kprA1 VAL 249 HG23 -0.32 0.03 -0.13 -0.04 0.95 0.49 3kprA1 PRO 250 HA -0.00 0.39 0.78 -0.51 4.44 5.10 3kprA1 PRO 250 HB2 0.05 0.02 -0.05 -0.04 2.28 2.27 3kprA1 PRO 250 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 3kprA1 PRO 250 HG2 0.07 0.04 0.07 -0.04 2.03 2.16 3kprA1 PRO 250 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 3kprA1 PRO 250 HD2 0.10 0.09 0.17 -0.04 3.68 3.99 3kprA1 PRO 250 HD3 0.01 0.17 0.23 -0.04 3.65 4.01 3kprA1 SER 251 H 0.02 0.28 0.08 -0.55 8.46 8.29 3kprA1 SER 251 HA 0.00 -0.03 0.36 -0.75 4.49 4.06 3kprA1 SER 251 HB2 -0.01 0.03 0.16 -0.04 3.95 4.09 3kprA1 SER 251 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 3kprA1 GLY 252 H 0.04 0.09 0.17 -0.55 8.43 8.19 3kprA1 GLY 252 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 3kprA1 GLY 252 HA3 0.05 0.17 0.55 -0.51 4.01 4.26 3kprA1 GLU 253 H 0.07 0.26 -0.13 -0.55 8.60 8.25 3kprA1 GLU 253 HA 0.11 0.18 0.79 -0.75 4.29 4.61 3kprA1 GLU 253 HB2 0.12 0.19 -0.07 -0.04 2.09 2.29 3kprA1 GLU 253 HB3 0.19 -0.05 0.15 -0.04 1.99 2.23 3kprA1 GLU 253 HG2 0.07 0.05 -0.05 -0.04 2.34 2.37 3kprA1 GLU 253 HG3 0.07 0.07 -0.39 -0.04 2.34 2.05 3kprA1 GLU 254 H 0.13 0.06 0.01 -0.55 8.60 8.25 3kprA1 GLU 254 HA 0.12 0.15 0.46 -0.75 4.29 4.26 3kprA1 GLU 254 HB2 0.33 0.02 0.02 -0.04 2.09 2.42 3kprA1 GLU 254 HB3 0.21 0.05 0.02 -0.04 1.99 2.22 3kprA1 GLU 254 HG2 -0.19 0.05 -0.05 -0.04 2.34 2.11 3kprA1 GLU 254 HG3 -0.07 0.08 -0.05 -0.04 2.34 2.27 3kprA1 GLN 255 H 0.19 0.05 -0.22 -0.55 8.47 7.96 3kprA1 GLN 255 HA 0.20 0.15 0.43 -0.75 4.36 4.39 3kprA1 GLN 255 HB2 0.11 0.01 -0.04 -0.04 2.15 2.18 3kprA1 GLN 255 HB3 0.09 0.05 0.06 -0.04 2.02 2.18 3kprA1 GLN 255 HG2 0.17 -0.15 -0.00 -0.04 2.40 2.38 3kprA1 GLN 255 HG3 0.09 0.03 -0.00 -0.04 2.39 2.47 3kprA1 GLN 255 HE21 -0.04 0.16 0.05 -0.04 6.97 7.09 3kprA1 GLN 255 HE22 0.23 -0.14 -0.10 -0.04 7.69 7.64 3kprA1 ARG 256 H 0.21 0.22 -0.64 -0.55 8.46 7.70 3kprA1 ARG 256 HA 0.06 0.13 0.56 -0.75 4.34 4.34 3kprA1 ARG 256 HB2 0.02 0.16 0.07 -0.04 1.90 2.10 3kprA1 ARG 256 HB3 -0.06 -0.09 0.15 -0.04 1.80 1.77 3kprA1 ARG 256 HG2 0.04 0.02 -0.06 -0.04 1.67 1.64 3kprA1 ARG 256 HG3 0.09 -0.13 -0.06 -0.04 1.67 1.53 3kprA1 ARG 256 HD2 0.06 0.03 0.04 -0.04 3.22 3.31 3kprA1 ARG 256 HD3 0.06 0.03 0.05 -0.04 3.22 3.32 3kprA1 TYR 257 H 0.36 0.32 -0.28 -0.55 8.29 8.14 3kprA1 TYR 257 HA 0.22 0.25 1.05 -0.75 4.56 5.32 3kprA1 TYR 257 HB2 0.09 0.05 0.14 -0.04 3.06 3.30 3kprA1 TYR 257 HB3 0.19 -0.02 -0.05 -0.04 2.98 3.05 3kprA1 TYR 257 HD2 0.02 0.08 -0.06 -0.04 7.15 7.15 3kprA1 TYR 257 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.72 3kprA1 THR 258 H 0.46 0.63 0.40 -0.55 8.28 9.22 3kprA1 THR 258 HA 0.19 0.37 1.08 -0.75 4.39 5.27 3kprA1 THR 258 HB -0.14 -0.00 -0.09 -0.04 4.32 4.04 3kprA1 THR 258 HG23 0.08 0.01 -0.27 -0.04 1.22 0.99 3kprA1 CYS 259 H -0.29 0.79 0.31 -0.55 8.50 8.76 3kprA1 CYS 259 HA -0.70 0.22 1.00 -0.75 4.58 4.35 3kprA1 CYS 259 HB2 -1.98 -0.02 -0.10 -0.04 2.97 0.83 3kprA1 CYS 259 HB3 -0.54 -0.06 0.05 -0.04 2.97 2.38 3kprA1 HIS 260 H -0.04 0.61 0.26 -0.55 8.41 8.69 3kprA1 HIS 260 HA -0.10 0.32 0.92 -0.75 4.63 5.02 3kprA1 HIS 260 HB2 -0.07 -0.07 0.13 -0.04 3.26 3.21 3kprA1 HIS 260 HB3 -0.06 0.04 -0.05 -0.04 3.20 3.08 3kprA1 HIS 260 HD2 -0.03 0.11 -0.14 -0.04 6.97 6.86 3kprA1 HIS 260 HE1 -0.00 0.00 -0.11 -0.04 7.75 7.60 3kprA1 VAL 261 H -0.04 0.73 0.27 -0.55 8.24 8.65 3kprA1 VAL 261 HA -0.07 0.28 1.06 -0.75 4.13 4.65 3kprA1 VAL 261 HB -0.05 -0.09 0.13 -0.04 2.12 2.07 3kprA1 VAL 261 HG13 -0.10 -0.00 -0.18 -0.04 0.97 0.65 3kprA1 VAL 261 HG23 -0.10 0.02 -0.25 -0.04 0.95 0.58 3kprA1 GLN 262 H -0.05 0.61 0.29 -0.55 8.47 8.78 3kprA1 GLN 262 HA 0.00 0.16 1.01 -0.75 4.36 4.78 3kprA1 GLN 262 HB2 -0.02 -0.01 0.13 -0.04 2.15 2.20 3kprA1 GLN 262 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.90 3kprA1 GLN 262 HG2 -0.00 0.06 -0.00 -0.04 2.40 2.42 3kprA1 GLN 262 HG3 0.00 -0.02 -0.26 -0.04 2.39 2.08 3kprA1 GLN 262 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 3kprA1 GLN 262 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.63 3kprA1 HIS 263 H 0.04 0.36 0.14 -0.55 8.41 8.41 3kprA1 HIS 263 HA -0.06 0.16 0.61 -0.75 4.63 4.59 3kprA1 HIS 263 HB2 -0.15 0.06 -0.20 -0.04 3.26 2.94 3kprA1 HIS 263 HB3 -0.05 -0.03 -0.08 -0.04 3.20 3.00 3kprA1 HIS 263 HD2 -0.05 0.37 0.12 -0.04 6.97 7.36 3kprA1 HIS 263 HE1 0.17 0.33 -0.15 -0.04 7.75 8.06 3kprA1 GLU 264 H -0.82 0.23 0.09 -0.55 8.60 7.55 3kprA1 GLU 264 HA -0.15 0.09 0.37 -0.75 4.29 3.85 3kprA1 GLU 264 HB2 -0.28 -0.04 0.11 -0.04 2.09 1.84 3kprA1 GLU 264 HB3 -0.38 0.03 0.10 -0.04 1.99 1.70 3kprA1 GLU 264 HG2 -0.07 0.04 -0.14 -0.04 2.34 2.13 3kprA1 GLU 264 HG3 -0.10 -0.02 0.04 -0.04 2.34 2.22 3kprA1 GLY 265 H -0.15 0.07 -0.22 -0.55 8.43 7.58 3kprA1 GLY 265 HA2 0.09 0.09 0.26 -0.51 4.01 3.94 3kprA1 GLY 265 HA3 0.26 0.02 -0.02 -0.51 4.01 3.76 3kprA1 LEU 266 H 0.12 0.14 -0.58 -0.55 8.37 7.51 3kprA1 LEU 266 HA 0.07 0.10 0.61 -0.75 4.35 4.38 3kprA1 LEU 266 HB2 0.06 0.04 0.06 -0.04 1.64 1.75 3kprA1 LEU 266 HB3 0.04 0.24 -0.02 -0.04 1.64 1.86 3kprA1 LEU 266 HG 0.12 -0.10 -0.07 -0.04 1.64 1.54 3kprA1 LEU 266 HD13 0.02 -0.06 -0.04 -0.04 0.93 0.81 3kprA1 LEU 266 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 3kprA1 PRO 267 HA 0.02 0.08 0.41 -0.51 4.44 4.43 3kprA1 PRO 267 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 3kprA1 PRO 267 HB3 0.02 -0.01 0.10 -0.04 2.02 2.08 3kprA1 PRO 267 HG2 0.02 -0.03 0.12 -0.04 2.03 2.11 3kprA1 PRO 267 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 3kprA1 PRO 267 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 3kprA1 PRO 267 HD3 0.05 0.32 0.38 -0.04 3.65 4.36 3kprA1 LYS 268 H 0.02 0.18 -0.07 -0.55 8.42 7.99 3kprA1 LYS 268 HA 0.01 0.18 0.57 -0.75 4.32 4.32 3kprA1 LYS 268 HB2 0.01 0.02 0.10 -0.04 1.87 1.95 3kprA1 LYS 268 HB3 0.01 -0.03 -0.09 -0.04 1.79 1.64 3kprA1 LYS 268 HG2 0.01 -0.08 -0.07 -0.04 1.46 1.28 3kprA1 LYS 268 HG3 0.01 0.16 -0.22 -0.04 1.46 1.37 3kprA1 LYS 268 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 3kprA1 LYS 268 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3kprA1 LYS 268 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 3kprA1 LYS 268 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3kprA1 PRO 269 HA 0.01 0.13 0.69 -0.51 4.44 4.76 3kprA1 PRO 269 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 3kprA1 PRO 269 HB3 0.02 0.03 0.05 -0.04 2.02 2.07 3kprA1 PRO 269 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3kprA1 PRO 269 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 3kprA1 PRO 269 HD2 0.01 0.05 0.18 -0.04 3.68 3.89 3kprA1 PRO 269 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 3kprA1 LEU 270 H -0.01 0.34 0.35 -0.55 8.37 8.51 3kprA1 LEU 270 HA -0.02 0.11 0.59 -0.75 4.35 4.27 3kprA1 LEU 270 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.66 3kprA1 LEU 270 HB3 -0.04 -0.00 -0.00 -0.04 1.64 1.56 3kprA1 LEU 270 HG 0.00 0.08 0.09 -0.04 1.64 1.76 3kprA1 LEU 270 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 3kprA1 LEU 270 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 3kprA1 THR 271 H -0.07 0.22 0.18 -0.55 8.28 8.07 3kprA1 THR 271 HA -0.30 0.28 0.82 -0.75 4.39 4.43 3kprA1 THR 271 HB -0.12 -0.02 0.07 -0.04 4.32 4.21 3kprA1 THR 271 HG23 -0.38 -0.01 -0.18 -0.04 1.22 0.60 3kprA1 LEU 272 H -0.22 0.59 0.27 -0.55 8.37 8.47 3kprA1 LEU 272 HA -0.03 0.20 0.99 -0.75 4.35 4.75 3kprA1 LEU 272 HB2 -0.13 0.03 0.02 -0.04 1.64 1.53 3kprA1 LEU 272 HB3 0.01 0.01 -0.06 -0.04 1.64 1.56 3kprA1 LEU 272 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 3kprA1 LEU 272 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.56 3kprA1 LEU 272 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 3kprA1 ARG 273 H 0.05 0.24 0.20 -0.55 8.46 8.40 3kprA1 ARG 273 HA 0.27 0.20 0.75 -0.75 4.34 4.81 3kprA1 ARG 273 HB2 0.08 -0.05 -0.02 -0.04 1.90 1.87 3kprA1 ARG 273 HB3 0.18 0.05 0.12 -0.04 1.80 2.11 3kprA1 ARG 273 HG2 0.14 0.16 0.00 -0.04 1.67 1.92 3kprA1 ARG 273 HG3 0.05 -0.09 -0.25 -0.04 1.67 1.34 3kprA1 ARG 273 HD2 0.18 0.13 -0.04 -0.04 3.22 3.45 3kprA1 ARG 273 HD3 0.09 -0.08 -0.13 -0.04 3.22 3.05 3kprA1 TRP 274 H 0.47 0.24 0.09 -0.55 7.97 8.22 3kprA1 TRP 274 HA 0.14 0.07 0.54 -0.75 4.62 4.62 3kprA1 TRP 274 HB2 0.16 0.02 -0.04 -0.04 3.23 3.33 3kprA1 TRP 274 HB3 0.13 0.03 0.04 -0.04 3.23 3.38 3kprA1 TRP 274 HD1 0.02 -0.11 -0.19 -0.04 7.22 6.91 3kprA1 TRP 274 HE1 -0.14 -0.04 -0.15 -0.04 10.20 9.83 3kprA1 TRP 274 HE3 0.11 0.14 -0.07 -0.04 7.59 7.73 3kprA1 TRP 274 HZ2 -0.20 -0.06 -0.04 -0.04 7.44 7.11 3kprA1 TRP 274 HZ3 0.05 -0.01 0.13 -0.04 7.13 7.26 3kprA1 TRP 274 HH2 -0.04 -0.03 0.06 -0.04 7.19 7.13 3kprA1 GLU 275 H -0.38 0.20 0.20 -0.55 8.60 8.08 3kprA1 GLU 275 HA -0.49 0.20 0.78 -0.75 4.29 4.02 3kprA1 GLU 275 HB2 -0.37 -0.02 0.22 -0.04 2.09 1.88 3kprA1 GLU 275 HB3 -0.30 0.01 0.06 -0.04 1.99 1.71 3kprA1 GLU 275 HG2 -0.09 0.10 0.07 -0.04 2.34 2.38 3kprA1 GLU 275 HG3 -0.09 -0.01 0.08 -0.04 2.34 2.27 3kprA1 PRO 276 HA -0.64 0.13 0.32 -0.51 4.44 3.75 3kprA1 PRO 276 HB2 -0.07 0.03 0.05 -0.04 2.28 2.25 3kprA1 PRO 276 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.98 3kprA1 PRO 276 HG2 -0.16 0.03 0.06 -0.04 2.03 1.92 3kprA1 PRO 276 HG3 -0.11 0.02 0.04 -0.04 2.03 1.93 3kprA1 PRO 276 HD2 -0.33 0.09 0.18 -0.04 3.68 3.57 3kprA1 PRO 276 HD3 -0.48 0.35 0.15 -0.04 3.65 3.63