============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TRP 6 1.040 -18.102 -13.417 -4.564 -99.200 -91.000 TRP6 6 1.020 -18.731 -13.271 -6.833 -99.200 -91.000 PHE 10 1.000 -16.111 -8.881 3.054 -99.200 -91.000 TRP 18 1.040 -9.357 -9.136 13.935 -99.200 -91.000 TRP6 18 1.020 -9.597 -10.252 16.000 -99.200 -91.000 HIS 23 0.900 2.853 -10.280 3.921 -99.200 -91.000 TYR 24 0.840 2.751 -6.420 12.275 -99.200 -91.000 TYR 27 0.840 4.436 0.183 4.537 -99.200 -91.000 TRP 33 1.040 16.539 13.197 -7.096 -99.200 -91.000 TRP6 33 1.020 16.414 11.567 -8.798 -99.200 -91.000 HIS 34 0.900 20.943 13.505 -2.370 -99.200 -91.000 PHE 37 1.000 23.118 19.054 -12.609 -99.200 -91.000 TYR 39 0.840 33.094 18.959 -9.762 -99.200 -91.000 TYR 47 0.840 25.623 18.362 10.401 -99.200 -91.000 TRP 52 1.040 12.510 10.262 18.805 -99.200 -91.000 TRP6 52 1.020 14.816 10.551 19.212 -99.200 -91.000 PHE 56 1.000 2.923 -0.346 13.891 -99.200 -91.000 TRP 61 1.040 -4.079 -12.146 -4.501 -99.200 -91.000 TRP6 61 1.020 -1.819 -12.275 -5.166 -99.200 -91.000 TRP 67 1.040 0.430 -6.456 -2.478 -99.200 -91.000 TRP6 67 1.020 -0.091 -8.474 -1.373 -99.200 -91.000 HIS 68 0.900 -6.819 -1.982 -1.601 -99.200 -91.000 TYR 71 0.840 0.620 3.567 3.441 -99.200 -91.000 PHE 75 1.000 3.172 13.980 11.143 -99.200 -91.000 TRP 79 1.040 6.545 24.651 19.447 -99.200 -91.000 TRP6 79 1.020 7.069 26.434 17.993 -99.200 -91.000 TRP 82 1.040 1.781 10.388 19.642 -99.200 -91.000 TRP6 82 1.020 3.172 10.151 21.533 -99.200 -91.000 TYR 88 0.840 -7.365 1.669 3.803 -99.200 -91.000 TRP 90 1.040 -5.096 1.902 -5.507 -99.200 -91.000 TRP6 90 1.020 -5.927 3.234 -3.747 -99.200 -91.000 TRP 94 1.040 3.605 -11.007 -14.474 -99.200 -91.000 TRP6 94 1.020 1.891 -12.503 -13.850 -99.200 -91.000 PHE 102 1.000 14.180 -7.903 -8.740 -99.200 -91.000 HIS 103 0.900 7.668 -11.050 -5.942 -99.200 -91.000 PHE 108 1.000 -1.729 6.299 -9.555 -99.200 -91.000 TRP 118 1.040 -6.196 20.643 6.120 -99.200 -91.000 TRP6 118 1.020 -5.586 22.923 6.122 -99.200 -91.000 TYR 120 0.840 -13.157 16.456 15.669 -99.200 -91.000 TYR 134 0.840 16.721 -8.765 -4.150 -99.200 -91.000 PHE 139 1.000 15.298 -0.946 -1.625 -99.200 -91.000 TYR 143 0.840 8.812 10.948 -9.425 -99.200 -91.000 TYR 148 0.840 6.914 17.364 -16.326 -99.200 -91.000 TYR 154 0.840 12.353 7.814 -6.434 -99.200 -91.000 PHE 155 1.000 10.229 12.310 -0.316 -99.200 -91.000 TRP 157 1.040 8.508 5.464 3.162 -99.200 -91.000 TRP6 157 1.020 7.404 7.448 2.520 -99.200 -91.000 PHE 160 1.000 13.762 -6.847 6.153 -99.200 -91.000 PHE 162 1.000 9.176 -8.462 13.574 -99.200 -91.000 HIS 165 0.900 11.110 -11.172 19.352 -99.200 -91.000 HIS 166 0.900 2.620 -8.100 20.306 -99.200 -91.000 HIS 167 0.900 10.751 -4.681 20.681 -99.200 -91.000 HIS 168 0.900 8.091 -1.659 24.312 -99.200 -91.000 HIS 169 0.900 10.726 2.800 20.056 -99.200 -91.000 HIS 170 0.900 12.808 -3.047 14.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A19 MET 1 HA -0.02 -0.08 0.26 -0.75 4.52 3.93 1mm5A19 MET 1 HB2 -0.01 0.07 0.07 -0.04 2.15 2.24 1mm5A19 MET 1 HB3 0.01 -0.26 -0.00 -0.04 2.03 1.73 1mm5A19 MET 1 HG2 0.00 0.03 0.08 -0.04 2.63 2.69 1mm5A19 MET 1 HG3 -0.00 0.08 0.05 -0.04 2.56 2.64 1mm5A19 MET 1 HE3 0.02 -0.03 0.06 -0.04 2.10 2.11 1mm5A19 ASN 2 H -0.03 0.08 0.17 -0.55 8.53 8.20 1mm5A19 ASN 2 HA -0.24 0.27 0.90 -0.75 4.76 4.93 1mm5A19 ASN 2 HB2 -0.14 -0.01 0.06 -0.04 2.88 2.75 1mm5A19 ASN 2 HB3 -0.67 0.04 0.08 -0.04 2.79 2.20 1mm5A19 ASN 2 HD21 -0.32 0.00 -0.01 -0.04 7.03 6.67 1mm5A19 ASN 2 HD22 -0.18 0.04 -0.09 -0.04 7.74 7.47 1mm5A19 ALA 3 H 0.05 0.00 0.14 -0.55 8.40 8.05 1mm5A19 ALA 3 HA 0.38 0.21 0.58 -0.75 4.34 4.76 1mm5A19 ALA 3 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 1mm5A19 ASP 4 H 0.07 0.09 0.02 -0.55 8.40 8.03 1mm5A19 ASP 4 HA 0.08 0.16 0.50 -0.75 4.63 4.62 1mm5A19 ASP 4 HB2 0.04 -0.01 0.10 -0.04 2.71 2.81 1mm5A19 ASP 4 HB3 0.04 0.08 -0.05 -0.04 2.70 2.72 1mm5A19 GLU 5 H 0.04 0.01 -0.53 -0.55 8.60 7.57 1mm5A19 GLU 5 HA 0.04 0.08 0.42 -0.75 4.29 4.07 1mm5A19 GLU 5 HB2 -0.03 0.16 0.05 -0.04 2.09 2.23 1mm5A19 GLU 5 HB3 -0.10 0.02 0.03 -0.04 1.99 1.89 1mm5A19 GLU 5 HG2 -0.05 -0.07 -0.03 -0.04 2.34 2.15 1mm5A19 GLU 5 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.30 1mm5A19 TRP 6 H 0.21 0.19 -0.62 -0.55 7.97 7.21 1mm5A19 TRP 6 HA 0.04 0.05 0.40 -0.75 4.62 4.35 1mm5A19 TRP 6 HB2 0.01 0.26 0.25 -0.04 3.23 3.71 1mm5A19 TRP 6 HB3 0.00 -0.02 -0.02 -0.04 3.23 3.15 1mm5A19 TRP 6 HD1 0.05 -0.07 0.12 -0.04 7.22 7.28 1mm5A19 TRP 6 HE1 0.04 -0.02 0.03 -0.04 10.20 10.21 1mm5A19 TRP 6 HE3 0.00 0.01 0.01 -0.04 7.59 7.57 1mm5A19 TRP 6 HZ2 0.03 -0.00 -0.00 -0.04 7.44 7.42 1mm5A19 TRP 6 HZ3 0.00 -0.05 -0.05 -0.04 7.13 6.99 1mm5A19 TRP 6 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 1mm5A19 MET 7 H 0.21 0.22 -0.50 -0.55 8.47 7.86 1mm5A19 MET 7 HA 0.16 0.09 0.50 -0.75 4.52 4.51 1mm5A19 MET 7 HB2 0.10 0.16 0.18 -0.04 2.15 2.55 1mm5A19 MET 7 HB3 0.09 0.01 -0.02 -0.04 2.03 2.07 1mm5A19 MET 7 HG2 0.06 -0.00 0.03 -0.04 2.63 2.67 1mm5A19 MET 7 HG3 0.06 -0.01 0.01 -0.04 2.56 2.59 1mm5A19 MET 7 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1mm5A19 THR 8 H 0.10 0.34 -0.01 -0.55 8.28 8.17 1mm5A19 THR 8 HA 0.07 0.04 0.39 -0.75 4.39 4.14 1mm5A19 THR 8 HB 0.05 0.01 0.11 -0.04 4.32 4.45 1mm5A19 THR 8 HG23 0.05 0.09 0.11 -0.04 1.22 1.43 1mm5A19 THR 9 H 0.14 0.41 -0.46 -0.55 8.28 7.82 1mm5A19 THR 9 HA 0.08 0.05 0.45 -0.75 4.39 4.22 1mm5A19 THR 9 HB 0.16 -0.04 -0.01 -0.04 4.32 4.39 1mm5A19 THR 9 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 1mm5A19 PHE 10 H 0.31 0.48 -0.11 -0.55 8.34 8.47 1mm5A19 PHE 10 HA 0.08 0.00 0.45 -0.75 4.62 4.40 1mm5A19 PHE 10 HB2 0.09 0.07 0.20 -0.04 3.15 3.46 1mm5A19 PHE 10 HB3 0.05 0.12 0.18 -0.04 3.06 3.37 1mm5A19 PHE 10 HD2 0.03 0.01 -0.00 -0.04 7.28 7.27 1mm5A19 PHE 10 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.32 1mm5A19 PHE 10 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 1mm5A19 ARG 11 H 0.13 0.43 -0.31 -0.55 8.46 8.17 1mm5A19 ARG 11 HA -0.13 0.04 0.45 -0.75 4.34 3.95 1mm5A19 ARG 11 HB2 0.05 0.08 0.15 -0.04 1.90 2.14 1mm5A19 ARG 11 HB3 -0.00 0.00 -0.04 -0.04 1.80 1.72 1mm5A19 ARG 11 HG2 0.06 -0.03 0.01 -0.04 1.67 1.66 1mm5A19 ARG 11 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.66 1mm5A19 ARG 11 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1mm5A19 ARG 11 HD3 -0.03 -0.00 0.02 -0.04 3.22 3.17 1mm5A19 GLU 12 H 0.02 0.46 -0.15 -0.55 8.60 8.38 1mm5A19 GLU 12 HA -0.01 0.06 0.55 -0.75 4.29 4.14 1mm5A19 GLU 12 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 1mm5A19 GLU 12 HB3 0.03 0.05 0.09 -0.04 1.99 2.12 1mm5A19 GLU 12 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 1mm5A19 GLU 12 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 1mm5A19 ASN 13 H -0.01 0.62 -0.10 -0.55 8.53 8.50 1mm5A19 ASN 13 HA 0.02 0.06 0.50 -0.75 4.76 4.59 1mm5A19 ASN 13 HB2 0.08 0.20 0.12 -0.04 2.88 3.24 1mm5A19 ASN 13 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.87 1mm5A19 ASN 13 HD21 0.08 -0.00 -0.08 -0.04 7.03 6.99 1mm5A19 ASN 13 HD22 0.13 0.01 -0.00 -0.04 7.74 7.83 1mm5A19 ILE 14 H -0.26 0.62 0.01 -0.55 8.25 8.07 1mm5A19 ILE 14 HA -0.10 0.02 0.40 -0.75 4.18 3.74 1mm5A19 ILE 14 HB -0.69 0.01 0.15 -0.04 1.89 1.32 1mm5A19 ILE 14 HG12 -0.21 -0.01 -0.02 -0.04 1.49 1.21 1mm5A19 ILE 14 HG13 -0.10 -0.00 -0.11 -0.04 1.21 0.95 1mm5A19 ILE 14 HG23 -0.33 -0.00 0.05 -0.04 0.93 0.61 1mm5A19 ILE 14 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.78 1mm5A19 ALA 15 H -0.08 0.29 -0.48 -0.55 8.40 7.59 1mm5A19 ALA 15 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1mm5A19 ALA 15 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1mm5A19 GLN 16 H 0.02 0.41 -0.26 -0.55 8.47 8.10 1mm5A19 GLN 16 HA 0.07 0.02 0.48 -0.75 4.36 4.18 1mm5A19 GLN 16 HB2 0.03 0.18 0.21 -0.04 2.15 2.53 1mm5A19 GLN 16 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 1mm5A19 GLN 16 HG2 0.04 -0.01 0.08 -0.04 2.40 2.47 1mm5A19 GLN 16 HG3 0.04 -0.05 0.05 -0.04 2.39 2.39 1mm5A19 GLN 16 HE21 0.04 0.07 -0.21 -0.04 6.97 6.83 1mm5A19 GLN 16 HE22 0.04 -0.05 -0.04 -0.04 7.69 7.60 1mm5A19 THR 17 H 0.06 0.45 -0.23 -0.55 8.28 8.01 1mm5A19 THR 17 HA 0.05 0.12 0.34 -0.75 4.39 4.15 1mm5A19 THR 17 HB 0.04 -0.06 0.03 -0.04 4.32 4.29 1mm5A19 THR 17 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 1mm5A19 TRP 18 H 0.23 0.26 -0.38 -0.55 7.97 7.53 1mm5A19 TRP 18 HA -0.01 0.04 0.44 -0.75 4.62 4.34 1mm5A19 TRP 18 HB2 -0.03 0.07 0.13 -0.04 3.23 3.36 1mm5A19 TRP 18 HB3 -0.02 0.08 0.08 -0.04 3.23 3.33 1mm5A19 TRP 18 HD1 -0.01 -0.03 0.01 -0.04 7.22 7.15 1mm5A19 TRP 18 HE1 0.01 -0.04 -0.00 -0.04 10.20 10.13 1mm5A19 TRP 18 HE3 0.00 0.08 -0.24 -0.04 7.59 7.39 1mm5A19 TRP 18 HZ2 0.01 -0.03 -0.01 -0.04 7.44 7.38 1mm5A19 TRP 18 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 1mm5A19 TRP 18 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 1mm5A19 GLN 19 H 0.21 0.26 -0.37 -0.55 8.47 8.02 1mm5A19 GLN 19 HA 0.05 0.01 0.48 -0.75 4.36 4.15 1mm5A19 GLN 19 HB2 0.11 0.10 0.18 -0.04 2.15 2.50 1mm5A19 GLN 19 HB3 0.06 -0.04 -0.02 -0.04 2.02 1.98 1mm5A19 GLN 19 HG2 0.20 -0.05 0.04 -0.04 2.40 2.55 1mm5A19 GLN 19 HG3 0.25 0.08 0.04 -0.04 2.39 2.73 1mm5A19 GLN 19 HE21 0.09 -0.01 0.01 -0.04 6.97 7.02 1mm5A19 GLN 19 HE22 0.06 -0.05 -0.00 -0.04 7.69 7.66 1mm5A19 GLN 20 H 0.03 0.35 -0.27 -0.55 8.47 8.03 1mm5A19 GLN 20 HA -0.03 0.10 0.61 -0.75 4.36 4.29 1mm5A19 GLN 20 HB2 0.01 -0.09 -0.23 -0.04 2.15 1.79 1mm5A19 GLN 20 HB3 0.02 -0.02 0.17 -0.04 2.02 2.15 1mm5A19 GLN 20 HG2 0.01 0.07 0.00 -0.04 2.40 2.44 1mm5A19 GLN 20 HG3 -0.01 0.03 0.09 -0.04 2.39 2.46 1mm5A19 GLN 20 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1mm5A19 GLN 20 HE22 0.01 -0.06 0.00 -0.04 7.69 7.60 1mm5A19 PRO 21 HA -0.01 0.03 0.46 -0.51 4.44 4.42 1mm5A19 PRO 21 HB2 -0.01 -0.05 -0.08 -0.04 2.28 2.10 1mm5A19 PRO 21 HB3 -0.06 -0.05 0.17 -0.04 2.02 2.04 1mm5A19 PRO 21 HG2 -0.05 -0.04 0.02 -0.04 2.03 1.91 1mm5A19 PRO 21 HG3 -0.08 0.14 0.10 -0.04 2.03 2.15 1mm5A19 PRO 21 HD2 -0.03 0.02 0.06 -0.04 3.68 3.68 1mm5A19 PRO 21 HD3 -0.10 0.23 -0.23 -0.04 3.65 3.51 1mm5A19 GLU 22 H -0.03 0.10 0.23 -0.55 8.60 8.36 1mm5A19 GLU 22 HA 0.08 0.11 0.50 -0.75 4.29 4.23 1mm5A19 GLU 22 HB2 0.20 -0.01 0.03 -0.04 2.09 2.27 1mm5A19 GLU 22 HB3 0.09 -0.02 0.15 -0.04 1.99 2.17 1mm5A19 GLU 22 HG2 -0.23 -0.07 0.26 -0.04 2.34 2.26 1mm5A19 GLU 22 HG3 -0.80 0.04 -0.03 -0.04 2.34 1.50 1mm5A19 HIS 23 H -0.18 0.13 0.07 -0.55 8.41 7.88 1mm5A19 HIS 23 HA 0.10 0.11 0.38 -0.75 4.63 4.46 1mm5A19 HIS 23 HB2 0.12 0.03 0.09 -0.04 3.26 3.46 1mm5A19 HIS 23 HB3 0.11 0.20 -0.04 -0.04 3.20 3.42 1mm5A19 HIS 23 HD2 0.14 0.17 -0.51 -0.04 6.97 6.73 1mm5A19 HIS 23 HE1 0.58 -0.01 -0.14 -0.04 7.75 8.13 1mm5A19 TYR 24 H 0.34 0.36 0.27 -0.55 8.29 8.71 1mm5A19 TYR 24 HA 0.12 0.14 0.84 -0.75 4.56 4.91 1mm5A19 TYR 24 HB2 0.10 0.12 0.19 -0.04 3.06 3.43 1mm5A19 TYR 24 HB3 0.22 -0.13 0.07 -0.04 2.98 3.09 1mm5A19 TYR 24 HD2 0.10 -0.01 -0.04 -0.04 7.15 7.16 1mm5A19 TYR 24 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.88 1mm5A19 ASP 25 H 0.00 0.54 0.40 -0.55 8.40 8.80 1mm5A19 ASP 25 HA 0.18 0.22 1.00 -0.75 4.63 5.27 1mm5A19 ASP 25 HB2 0.17 -0.03 -0.24 -0.04 2.71 2.57 1mm5A19 ASP 25 HB3 0.31 -0.12 -0.15 -0.04 2.70 2.70 1mm5A19 LEU 26 H 0.04 0.44 0.29 -0.55 8.37 8.59 1mm5A19 LEU 26 HA 0.25 0.18 1.20 -0.75 4.35 5.23 1mm5A19 LEU 26 HB2 0.06 0.00 0.04 -0.04 1.64 1.70 1mm5A19 LEU 26 HB3 0.00 -0.08 0.09 -0.04 1.64 1.61 1mm5A19 LEU 26 HG 0.03 0.16 0.12 -0.04 1.64 1.91 1mm5A19 LEU 26 HD13 -0.12 0.04 -0.04 -0.04 0.93 0.77 1mm5A19 LEU 26 HD23 -0.35 -0.02 -0.05 -0.04 0.89 0.43 1mm5A19 TYR 27 H 0.34 0.71 0.34 -0.55 8.29 9.13 1mm5A19 TYR 27 HA 0.05 0.33 1.09 -0.75 4.56 5.27 1mm5A19 TYR 27 HB2 -0.07 -0.05 -0.06 -0.04 3.06 2.84 1mm5A19 TYR 27 HB3 -0.28 -0.02 -0.09 -0.04 2.98 2.55 1mm5A19 TYR 27 HD2 -0.27 -0.00 -0.24 -0.04 7.15 6.60 1mm5A19 TYR 27 HE2 -0.15 -0.00 -0.23 -0.04 6.85 6.43 1mm5A19 ILE 28 H 0.32 0.51 0.32 -0.55 8.25 8.85 1mm5A19 ILE 28 HA 0.29 0.12 0.74 -0.75 4.18 4.57 1mm5A19 ILE 28 HB 0.10 0.07 0.01 -0.04 1.89 2.03 1mm5A19 ILE 28 HG12 0.07 0.01 -0.18 -0.04 1.49 1.36 1mm5A19 ILE 28 HG13 0.13 -0.06 0.05 -0.04 1.21 1.29 1mm5A19 ILE 28 HG23 0.09 0.00 -0.17 -0.04 0.93 0.81 1mm5A19 ILE 28 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 1mm5A19 PRO 29 HA -0.45 0.03 0.53 -0.51 4.44 4.05 1mm5A19 PRO 29 HB2 -0.10 0.05 -0.02 -0.04 2.28 2.16 1mm5A19 PRO 29 HB3 -0.19 0.01 0.04 -0.04 2.02 1.84 1mm5A19 PRO 29 HG2 0.03 0.06 0.14 -0.04 2.03 2.22 1mm5A19 PRO 29 HG3 0.07 0.00 0.05 -0.04 2.03 2.11 1mm5A19 PRO 29 HD2 0.13 0.16 0.20 -0.04 3.68 4.12 1mm5A19 PRO 29 HD3 0.26 0.11 0.11 -0.04 3.65 4.08 1mm5A19 ALA 30 H -0.11 0.19 0.37 -0.55 8.40 8.30 1mm5A19 ALA 30 HA 0.02 0.15 0.71 -0.75 4.34 4.46 1mm5A19 ALA 30 HB3 0.11 0.00 0.04 -0.04 1.41 1.53 1mm5A19 ILE 31 H -0.04 0.36 0.26 -0.55 8.25 8.28 1mm5A19 ILE 31 HA -0.06 0.14 0.60 -0.75 4.18 4.10 1mm5A19 ILE 31 HB -0.04 0.03 0.09 -0.04 1.89 1.93 1mm5A19 ILE 31 HG12 0.07 -0.06 -0.14 -0.04 1.49 1.31 1mm5A19 ILE 31 HG13 0.03 -0.03 -0.12 -0.04 1.21 1.05 1mm5A19 ILE 31 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.86 1mm5A19 ILE 31 HD13 -0.02 0.01 -0.09 -0.04 0.88 0.73 1mm5A19 THR 32 H -0.09 0.24 0.19 -0.55 8.28 8.07 1mm5A19 THR 32 HA -0.24 0.03 0.90 -0.75 4.39 4.33 1mm5A19 THR 32 HB -0.44 0.03 -0.07 -0.04 4.32 3.79 1mm5A19 THR 32 HG23 -0.14 0.00 -0.10 -0.04 1.22 0.94 1mm5A19 TRP 33 H -0.16 0.39 0.24 -0.55 7.97 7.89 1mm5A19 TRP 33 HA -0.09 0.09 0.70 -0.75 4.62 4.57 1mm5A19 TRP 33 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 1mm5A19 TRP 33 HB3 -0.16 -0.05 0.25 -0.04 3.23 3.23 1mm5A19 TRP 33 HD1 -0.17 -0.05 -0.59 -0.04 7.22 6.37 1mm5A19 TRP 33 HE1 -0.20 -0.01 -0.10 -0.04 10.20 9.85 1mm5A19 TRP 33 HE3 -0.26 -0.03 -0.04 -0.04 7.59 7.22 1mm5A19 TRP 33 HZ2 -0.15 0.00 -0.02 -0.04 7.44 7.23 1mm5A19 TRP 33 HZ3 -0.36 -0.00 -0.04 -0.04 7.13 6.69 1mm5A19 TRP 33 HH2 -0.13 -0.00 -0.02 -0.04 7.19 6.99 1mm5A19 HIS 34 H -0.42 0.22 0.21 -0.55 8.41 7.88 1mm5A19 HIS 34 HA 0.06 0.15 0.98 -0.75 4.63 5.06 1mm5A19 HIS 34 HB2 -0.03 0.06 -0.02 -0.04 3.26 3.23 1mm5A19 HIS 34 HB3 -0.05 0.02 -0.06 -0.04 3.20 3.06 1mm5A19 HIS 34 HD2 -0.08 0.01 -0.09 -0.04 6.97 6.76 1mm5A19 HIS 34 HE1 -0.21 -0.00 0.07 -0.04 7.75 7.57 1mm5A19 ALA 35 H 0.13 0.15 0.14 -0.55 8.40 8.27 1mm5A19 ALA 35 HA 0.07 0.08 0.57 -0.75 4.34 4.30 1mm5A19 ALA 35 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 1mm5A19 ARG 36 H -0.09 0.18 0.06 -0.55 8.46 8.06 1mm5A19 ARG 36 HA 0.04 -0.00 0.44 -0.75 4.34 4.06 1mm5A19 ARG 36 HB2 0.04 0.07 -0.44 -0.04 1.90 1.53 1mm5A19 ARG 36 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.79 1mm5A19 ARG 36 HG2 0.04 -0.12 0.06 -0.04 1.67 1.61 1mm5A19 ARG 36 HG3 0.05 0.27 0.24 -0.04 1.67 2.20 1mm5A19 ARG 36 HD2 0.11 0.02 -0.07 -0.04 3.22 3.24 1mm5A19 ARG 36 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 1mm5A19 PHE 37 H 0.14 0.16 0.08 -0.55 8.34 8.17 1mm5A19 PHE 37 HA -0.05 0.24 0.80 -0.75 4.62 4.86 1mm5A19 PHE 37 HB2 -0.00 -0.05 0.12 -0.04 3.15 3.18 1mm5A19 PHE 37 HB3 -0.02 0.02 0.20 -0.04 3.06 3.22 1mm5A19 PHE 37 HD2 -0.03 0.01 0.06 -0.04 7.28 7.28 1mm5A19 PHE 37 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1mm5A19 PHE 37 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1mm5A19 ALA 38 H 0.05 0.03 -0.56 -0.55 8.40 7.37 1mm5A19 ALA 38 HA 0.05 0.22 0.74 -0.75 4.34 4.59 1mm5A19 ALA 38 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 1mm5A19 TYR 39 H 0.17 0.14 0.04 -0.55 8.29 8.08 1mm5A19 TYR 39 HA 0.03 0.22 0.76 -0.75 4.56 4.81 1mm5A19 TYR 39 HB2 0.02 -0.03 0.16 -0.04 3.06 3.17 1mm5A19 TYR 39 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 1mm5A19 TYR 39 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.08 1mm5A19 TYR 39 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 1mm5A19 ASP 40 H 0.03 0.37 -0.08 -0.55 8.40 8.17 1mm5A19 ASP 40 HA 0.06 0.10 0.81 -0.75 4.63 4.84 1mm5A19 ASP 40 HB2 0.02 0.07 0.06 -0.04 2.71 2.82 1mm5A19 ASP 40 HB3 0.02 0.01 -0.03 -0.04 2.70 2.65 1mm5A19 LYS 41 H 0.05 0.20 -0.06 -0.55 8.42 8.06 1mm5A19 LYS 41 HA 0.02 0.07 0.41 -0.75 4.32 4.07 1mm5A19 LYS 41 HB2 0.07 0.02 -0.47 -0.04 1.87 1.45 1mm5A19 LYS 41 HB3 0.05 0.00 0.09 -0.04 1.79 1.89 1mm5A19 LYS 41 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1mm5A19 LYS 41 HG3 0.03 0.03 -0.00 -0.04 1.46 1.47 1mm5A19 LYS 41 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.62 1mm5A19 LYS 41 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1mm5A19 LYS 41 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1mm5A19 LYS 41 HE3 0.03 0.01 -0.03 -0.04 2.99 2.97 1mm5A19 GLU 42 H 0.01 -0.00 0.00 -0.55 8.60 8.07 1mm5A19 GLU 42 HA 0.01 0.28 0.95 -0.75 4.29 4.77 1mm5A19 GLU 42 HB2 0.02 -0.04 -0.06 -0.04 2.09 1.97 1mm5A19 GLU 42 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1mm5A19 GLU 42 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 1mm5A19 GLU 42 HG3 0.01 0.08 0.10 -0.04 2.34 2.49 1mm5A19 LYS 43 H 0.01 -0.06 0.04 -0.55 8.42 7.85 1mm5A19 LYS 43 HA 0.00 0.28 0.84 -0.75 4.32 4.68 1mm5A19 LYS 43 HB2 0.00 0.12 -0.10 -0.04 1.87 1.85 1mm5A19 LYS 43 HB3 0.00 -0.24 0.14 -0.04 1.79 1.66 1mm5A19 LYS 43 HG2 -0.01 0.04 -0.17 -0.04 1.46 1.28 1mm5A19 LYS 43 HG3 -0.00 0.08 0.02 -0.04 1.46 1.52 1mm5A19 LYS 43 HD2 0.00 0.08 0.03 -0.04 1.69 1.76 1mm5A19 LYS 43 HD3 -0.00 -0.33 0.03 -0.04 1.68 1.34 1mm5A19 LYS 43 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.98 1mm5A19 LYS 43 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 1mm5A19 THR 44 H -0.00 0.01 0.02 -0.55 8.28 7.75 1mm5A19 THR 44 HA -0.02 0.14 0.41 -0.75 4.39 4.17 1mm5A19 THR 44 HB -0.02 0.05 0.02 -0.04 4.32 4.33 1mm5A19 THR 44 HG23 -0.02 0.03 0.12 -0.04 1.22 1.31 1mm5A19 ASP 45 H -0.02 0.10 0.12 -0.55 8.40 8.05 1mm5A19 ASP 45 HA -0.06 0.27 0.84 -0.75 4.63 4.92 1mm5A19 ASP 45 HB2 -0.02 -0.04 -0.04 -0.04 2.71 2.56 1mm5A19 ASP 45 HB3 -0.03 0.16 -0.01 -0.04 2.70 2.78 1mm5A19 ARG 46 H 0.00 -0.09 0.01 -0.55 8.46 7.83 1mm5A19 ARG 46 HA 0.04 -0.02 0.36 -0.75 4.34 3.97 1mm5A19 ARG 46 HB2 0.02 -0.07 -0.39 -0.04 1.90 1.42 1mm5A19 ARG 46 HB3 0.06 0.12 0.28 -0.04 1.80 2.23 1mm5A19 ARG 46 HG2 0.08 0.05 -0.07 -0.04 1.67 1.69 1mm5A19 ARG 46 HG3 0.04 -0.07 0.01 -0.04 1.67 1.60 1mm5A19 ARG 46 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 1mm5A19 ARG 46 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1mm5A19 TYR 47 H 0.12 0.73 0.29 -0.55 8.29 8.87 1mm5A19 TYR 47 HA -0.02 0.11 0.93 -0.75 4.56 4.83 1mm5A19 TYR 47 HB2 -0.02 -0.05 0.09 -0.04 3.06 3.05 1mm5A19 TYR 47 HB3 -0.02 0.04 0.00 -0.04 2.98 2.96 1mm5A19 TYR 47 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 1mm5A19 TYR 47 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1mm5A19 ASN 48 H -0.26 0.13 0.12 -0.55 8.53 7.97 1mm5A19 ASN 48 HA -0.03 0.15 0.71 -0.75 4.76 4.83 1mm5A19 ASN 48 HB2 -0.08 -0.04 0.01 -0.04 2.88 2.73 1mm5A19 ASN 48 HB3 -0.10 0.02 -0.03 -0.04 2.79 2.64 1mm5A19 ASN 48 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.84 1mm5A19 ASN 48 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 1mm5A19 GLU 49 H -0.01 0.18 0.19 -0.55 8.60 8.41 1mm5A19 GLU 49 HA 0.02 0.19 0.90 -0.75 4.29 4.64 1mm5A19 GLU 49 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 1mm5A19 GLU 49 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.98 1mm5A19 GLU 49 HG2 0.04 -0.00 -0.57 -0.04 2.34 1.77 1mm5A19 GLU 49 HG3 0.02 0.02 -0.08 -0.04 2.34 2.25 1mm5A19 ARG 50 H 0.08 0.15 0.06 -0.55 8.46 8.20 1mm5A19 ARG 50 HA 0.10 0.24 0.95 -0.75 4.34 4.87 1mm5A19 ARG 50 HB2 0.44 0.07 0.05 -0.04 1.90 2.42 1mm5A19 ARG 50 HB3 0.15 -0.02 -0.01 -0.04 1.80 1.87 1mm5A19 ARG 50 HG2 0.13 -0.06 0.18 -0.04 1.67 1.88 1mm5A19 ARG 50 HG3 0.25 0.03 0.10 -0.04 1.67 2.01 1mm5A19 ARG 50 HD2 0.06 -0.01 0.01 -0.04 3.22 3.23 1mm5A19 ARG 50 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 1mm5A19 PRO 51 HA 0.17 0.01 0.44 -0.51 4.44 4.55 1mm5A19 PRO 51 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 1mm5A19 PRO 51 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1mm5A19 PRO 51 HG2 -0.04 0.03 0.10 -0.04 2.03 2.09 1mm5A19 PRO 51 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1mm5A19 PRO 51 HD2 0.02 0.11 0.28 -0.04 3.68 4.04 1mm5A19 PRO 51 HD3 0.04 0.15 -0.12 -0.04 3.65 3.68 1mm5A19 TRP 52 H 0.28 0.08 0.17 -0.55 7.97 7.96 1mm5A19 TRP 52 HA 0.06 0.20 0.74 -0.75 4.62 4.87 1mm5A19 TRP 52 HB2 0.06 0.04 -0.08 -0.04 3.23 3.21 1mm5A19 TRP 52 HB3 0.09 -0.05 0.21 -0.04 3.23 3.45 1mm5A19 TRP 52 HD1 0.12 -0.03 0.08 -0.04 7.22 7.34 1mm5A19 TRP 52 HE1 0.10 -0.04 0.01 -0.04 10.20 10.24 1mm5A19 TRP 52 HE3 0.03 0.14 -0.34 -0.04 7.59 7.38 1mm5A19 TRP 52 HZ2 0.04 -0.04 -0.00 -0.04 7.44 7.39 1mm5A19 TRP 52 HZ3 0.01 -0.05 -0.04 -0.04 7.13 7.00 1mm5A19 TRP 52 HH2 0.01 -0.05 -0.01 -0.04 7.19 7.10 1mm5A19 GLY 53 H 0.12 0.11 0.13 -0.55 8.43 8.24 1mm5A19 GLY 53 HA2 0.16 0.27 0.99 -0.51 4.01 4.92 1mm5A19 GLY 53 HA3 0.19 -0.04 0.45 -0.51 4.01 4.10 1mm5A19 GLY 54 H 0.13 0.45 0.36 -0.55 8.43 8.82 1mm5A19 GLY 54 HA2 0.15 0.05 0.49 -0.51 4.01 4.19 1mm5A19 GLY 54 HA3 0.07 0.15 0.58 -0.51 4.01 4.30 1mm5A19 GLY 55 H 0.18 0.55 0.41 -0.55 8.43 9.02 1mm5A19 GLY 55 HA2 0.09 0.22 1.00 -0.51 4.01 4.81 1mm5A19 GLY 55 HA3 0.05 -0.10 0.30 -0.51 4.01 3.75 1mm5A19 PHE 56 H -0.33 0.62 0.41 -0.55 8.34 8.48 1mm5A19 PHE 56 HA 0.23 0.07 0.92 -0.75 4.62 5.09 1mm5A19 PHE 56 HB2 0.24 0.08 0.18 -0.04 3.15 3.61 1mm5A19 PHE 56 HB3 0.11 0.06 0.05 -0.04 3.06 3.24 1mm5A19 PHE 56 HD2 0.12 -0.02 -0.17 -0.04 7.28 7.17 1mm5A19 PHE 56 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1mm5A19 PHE 56 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.19 1mm5A19 GLY 57 H 0.24 0.69 0.39 -0.55 8.43 9.20 1mm5A19 GLY 57 HA2 -0.17 0.07 0.69 -0.51 4.01 4.09 1mm5A19 GLY 57 HA3 -0.09 0.25 0.53 -0.51 4.01 4.19 1mm5A19 LEU 58 H -0.12 0.23 0.31 -0.55 8.37 8.23 1mm5A19 LEU 58 HA -0.13 0.22 0.96 -0.75 4.35 4.65 1mm5A19 LEU 58 HB2 -0.14 -0.05 0.07 -0.04 1.64 1.47 1mm5A19 LEU 58 HB3 -0.17 0.02 0.27 -0.04 1.64 1.72 1mm5A19 LEU 58 HG -0.28 -0.15 -0.49 -0.04 1.64 0.67 1mm5A19 LEU 58 HD13 -0.12 0.00 -0.02 -0.04 0.93 0.75 1mm5A19 LEU 58 HD23 -0.39 0.02 0.05 -0.04 0.89 0.53 1mm5A19 SER 59 H -0.23 0.23 0.28 -0.55 8.46 8.20 1mm5A19 SER 59 HA -0.31 0.17 1.09 -0.75 4.49 4.68 1mm5A19 SER 59 HB2 -0.14 -0.03 -0.02 -0.04 3.95 3.72 1mm5A19 SER 59 HB3 -0.97 0.02 0.05 -0.04 3.93 2.99 1mm5A19 ARG 60 H -0.80 0.78 0.36 -0.55 8.46 8.24 1mm5A19 ARG 60 HA -0.04 0.08 0.66 -0.75 4.34 4.28 1mm5A19 ARG 60 HB2 -0.08 -0.06 -0.19 -0.04 1.90 1.53 1mm5A19 ARG 60 HB3 0.03 0.01 -0.10 -0.04 1.80 1.69 1mm5A19 ARG 60 HG2 0.03 -0.01 0.13 -0.04 1.67 1.78 1mm5A19 ARG 60 HG3 -0.06 0.20 -0.12 -0.04 1.67 1.65 1mm5A19 ARG 60 HD2 0.02 0.03 -0.04 -0.04 3.22 3.19 1mm5A19 ARG 60 HD3 -0.00 -0.04 -0.13 -0.04 3.22 3.01 1mm5A19 TRP 61 H 0.34 0.17 0.16 -0.55 7.97 8.10 1mm5A19 TRP 61 HA 0.44 0.26 1.01 -0.75 4.62 5.58 1mm5A19 TRP 61 HB2 0.49 0.00 0.05 -0.04 3.23 3.73 1mm5A19 TRP 61 HB3 0.23 -0.03 0.11 -0.04 3.23 3.50 1mm5A19 TRP 61 HD1 0.19 -0.11 -0.56 -0.04 7.22 6.70 1mm5A19 TRP 61 HE1 0.16 -0.04 0.01 -0.04 10.20 10.28 1mm5A19 TRP 61 HE3 0.26 -0.03 -0.05 -0.04 7.59 7.73 1mm5A19 TRP 61 HZ2 0.13 -0.00 -0.00 -0.04 7.44 7.53 1mm5A19 TRP 61 HZ3 -0.31 0.00 -0.06 -0.04 7.13 6.72 1mm5A19 TRP 61 HH2 -0.02 0.02 -0.03 -0.04 7.19 7.12 1mm5A19 ASP 62 H -0.07 0.82 0.32 -0.55 8.40 8.92 1mm5A19 ASP 62 HA 0.22 0.13 0.71 -0.75 4.63 4.94 1mm5A19 ASP 62 HB2 0.10 0.08 -0.02 -0.04 2.71 2.82 1mm5A19 ASP 62 HB3 0.08 -0.17 0.01 -0.04 2.70 2.58 1mm5A19 GLU 63 H 0.24 0.20 0.18 -0.55 8.60 8.68 1mm5A19 GLU 63 HA 0.34 0.12 0.37 -0.75 4.29 4.38 1mm5A19 GLU 63 HB2 0.24 -0.03 0.16 -0.04 2.09 2.42 1mm5A19 GLU 63 HB3 0.26 0.04 0.01 -0.04 1.99 2.25 1mm5A19 GLU 63 HG2 0.28 0.01 0.06 -0.04 2.34 2.64 1mm5A19 GLU 63 HG3 0.23 0.04 0.09 -0.04 2.34 2.66 1mm5A19 LYS 64 H 0.16 -0.03 -0.57 -0.55 8.42 7.43 1mm5A19 LYS 64 HA 0.14 0.20 0.65 -0.75 4.32 4.56 1mm5A19 LYS 64 HB2 0.07 -0.07 0.02 -0.04 1.87 1.85 1mm5A19 LYS 64 HB3 0.06 0.06 0.15 -0.04 1.79 2.02 1mm5A19 LYS 64 HG2 0.10 0.07 -0.03 -0.04 1.46 1.55 1mm5A19 LYS 64 HG3 0.07 -0.05 -0.05 -0.04 1.46 1.39 1mm5A19 LYS 64 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1mm5A19 LYS 64 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1mm5A19 LYS 64 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1mm5A19 LYS 64 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1mm5A19 GLY 65 H 0.29 0.30 -0.62 -0.55 8.43 7.85 1mm5A19 GLY 65 HA2 0.26 0.05 0.31 -0.51 4.01 4.12 1mm5A19 GLY 65 HA3 0.15 0.03 0.39 -0.51 4.01 4.07 1mm5A19 ASN 66 H -0.07 0.13 -0.11 -0.55 8.53 7.94 1mm5A19 ASN 66 HA -0.02 0.29 0.94 -0.75 4.76 5.22 1mm5A19 ASN 66 HB2 0.05 -0.06 -0.13 -0.04 2.88 2.69 1mm5A19 ASN 66 HB3 0.08 -0.07 -0.09 -0.04 2.79 2.67 1mm5A19 ASN 66 HD21 0.12 -0.03 -0.06 -0.04 7.03 7.01 1mm5A19 ASN 66 HD22 0.15 0.02 -0.10 -0.04 7.74 7.77 1mm5A19 TRP 67 H 0.13 0.32 0.22 -0.55 7.97 8.10 1mm5A19 TRP 67 HA -0.19 0.21 1.14 -0.75 4.62 5.02 1mm5A19 TRP 67 HB2 -0.28 -0.03 0.01 -0.04 3.23 2.88 1mm5A19 TRP 67 HB3 -0.08 -0.00 0.24 -0.04 3.23 3.34 1mm5A19 TRP 67 HD1 -0.00 -0.06 -0.17 -0.04 7.22 6.94 1mm5A19 TRP 67 HE1 0.07 -0.01 -0.17 -0.04 10.20 10.05 1mm5A19 TRP 67 HE3 -0.31 0.03 0.11 -0.04 7.59 7.38 1mm5A19 TRP 67 HZ2 0.29 0.00 -0.13 -0.04 7.44 7.56 1mm5A19 TRP 67 HZ3 0.60 -0.08 -0.20 -0.04 7.13 7.41 1mm5A19 TRP 67 HH2 0.35 -0.01 -0.15 -0.04 7.19 7.34 1mm5A19 HIS 68 H -0.16 0.42 0.25 -0.55 8.41 8.37 1mm5A19 HIS 68 HA 0.01 0.47 1.04 -0.75 4.63 5.39 1mm5A19 HIS 68 HB2 -0.03 -0.06 0.00 -0.04 3.26 3.13 1mm5A19 HIS 68 HB3 -0.03 -0.03 -0.08 -0.04 3.20 3.02 1mm5A19 HIS 68 HD2 0.28 -0.09 -0.06 -0.04 6.97 7.05 1mm5A19 HIS 68 HE1 -0.16 -0.01 -0.08 -0.04 7.75 7.45 1mm5A19 GLY 69 H 0.15 0.22 0.23 -0.55 8.43 8.47 1mm5A19 GLY 69 HA2 -0.13 -0.02 0.58 -0.51 4.01 3.94 1mm5A19 GLY 69 HA3 -0.16 0.10 0.49 -0.51 4.01 3.92 1mm5A19 LEU 70 H -0.14 0.19 0.23 -0.55 8.37 8.10 1mm5A19 LEU 70 HA -0.57 0.44 0.93 -0.75 4.35 4.40 1mm5A19 LEU 70 HB2 -0.64 -0.03 -0.02 -0.04 1.64 0.91 1mm5A19 LEU 70 HB3 -0.33 -0.04 0.08 -0.04 1.64 1.31 1mm5A19 LEU 70 HG -0.84 -0.07 -0.09 -0.04 1.64 0.60 1mm5A19 LEU 70 HD13 -0.89 0.01 -0.12 -0.04 0.93 -0.11 1mm5A19 LEU 70 HD23 -0.37 -0.03 -0.20 -0.04 0.89 0.26 1mm5A19 TYR 71 H -0.96 0.17 0.24 -0.55 8.29 7.19 1mm5A19 TYR 71 HA -0.39 0.09 0.61 -0.75 4.56 4.12 1mm5A19 TYR 71 HB2 -1.06 0.00 -0.18 -0.04 3.06 1.78 1mm5A19 TYR 71 HB3 -1.36 0.09 -0.23 -0.04 2.98 1.43 1mm5A19 TYR 71 HD2 -0.48 0.05 -0.12 -0.04 7.15 6.56 1mm5A19 TYR 71 HE2 -0.32 -0.03 -0.14 -0.04 6.85 6.32 1mm5A19 ALA 72 H -0.31 0.48 0.04 -0.55 8.40 8.06 1mm5A19 ALA 72 HA -0.24 0.33 0.81 -0.75 4.34 4.48 1mm5A19 ALA 72 HB3 -0.40 0.03 0.12 -0.04 1.41 1.12 1mm5A19 MET 73 H -0.09 0.61 0.38 -0.55 8.47 8.82 1mm5A19 MET 73 HA -0.01 0.26 1.17 -0.75 4.52 5.18 1mm5A19 MET 73 HB2 -0.03 -0.04 -0.15 -0.04 2.15 1.89 1mm5A19 MET 73 HB3 0.06 0.01 0.05 -0.04 2.03 2.11 1mm5A19 MET 73 HG2 0.18 0.03 -0.30 -0.04 2.63 2.50 1mm5A19 MET 73 HG3 0.14 -0.04 -0.53 -0.04 2.56 2.09 1mm5A19 MET 73 HE3 0.32 -0.00 -0.15 -0.04 2.10 2.23 1mm5A19 ALA 74 H 0.05 0.79 0.41 -0.55 8.40 9.10 1mm5A19 ALA 74 HA -0.04 0.42 0.93 -0.75 4.34 4.89 1mm5A19 ALA 74 HB3 -0.03 0.00 -0.05 -0.04 1.41 1.29 1mm5A19 PHE 75 H -0.32 0.41 0.29 -0.55 8.34 8.17 1mm5A19 PHE 75 HA 0.14 0.14 1.02 -0.75 4.62 5.16 1mm5A19 PHE 75 HB2 0.10 0.02 -0.01 -0.04 3.15 3.22 1mm5A19 PHE 75 HB3 0.10 0.00 -0.09 -0.04 3.06 3.04 1mm5A19 PHE 75 HD2 0.07 0.01 -0.32 -0.04 7.28 7.00 1mm5A19 PHE 75 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.30 1mm5A19 PHE 75 HZ -0.00 0.04 0.01 -0.04 7.32 7.32 1mm5A19 LYS 76 H 0.32 0.17 0.11 -0.55 8.42 8.47 1mm5A19 LYS 76 HA 0.19 0.09 0.67 -0.75 4.32 4.51 1mm5A19 LYS 76 HB2 0.30 0.05 0.06 -0.04 1.87 2.25 1mm5A19 LYS 76 HB3 0.20 -0.02 0.09 -0.04 1.79 2.02 1mm5A19 LYS 76 HG2 0.05 0.25 -0.14 -0.04 1.46 1.58 1mm5A19 LYS 76 HG3 0.13 -0.09 0.01 -0.04 1.46 1.46 1mm5A19 LYS 76 HD2 0.24 -0.01 0.02 -0.04 1.69 1.90 1mm5A19 LYS 76 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 1mm5A19 LYS 76 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1mm5A19 LYS 76 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 1mm5A19 ASP 77 H 0.13 0.22 -0.10 -0.55 8.40 8.10 1mm5A19 ASP 77 HA 0.15 0.15 0.62 -0.75 4.63 4.80 1mm5A19 ASP 77 HB2 0.12 -0.00 -0.02 -0.04 2.71 2.77 1mm5A19 ASP 77 HB3 0.14 -0.12 0.14 -0.04 2.70 2.82 1mm5A19 SER 78 H 0.03 0.13 0.14 -0.55 8.46 8.21 1mm5A19 SER 78 HA -0.12 0.18 0.49 -0.75 4.49 4.28 1mm5A19 SER 78 HB2 -0.40 0.02 0.09 -0.04 3.95 3.62 1mm5A19 SER 78 HB3 -0.16 0.03 0.10 -0.04 3.93 3.86 1mm5A19 TRP 79 H 0.14 -0.17 -0.38 -0.55 7.97 7.01 1mm5A19 TRP 79 HA -0.04 0.20 0.76 -0.75 4.62 4.78 1mm5A19 TRP 79 HB2 -0.02 -0.11 -0.07 -0.04 3.23 3.00 1mm5A19 TRP 79 HB3 -0.03 0.01 -0.08 -0.04 3.23 3.10 1mm5A19 TRP 79 HD1 -0.03 0.01 0.13 -0.04 7.22 7.28 1mm5A19 TRP 79 HE1 -0.02 -0.02 0.03 -0.04 10.20 10.14 1mm5A19 TRP 79 HE3 -0.01 -0.04 -0.06 -0.04 7.59 7.44 1mm5A19 TRP 79 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 1mm5A19 TRP 79 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1mm5A19 TRP 79 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.12 1mm5A19 ASN 80 H 0.19 -0.13 0.06 -0.55 8.53 8.11 1mm5A19 ASN 80 HA 0.02 0.12 0.49 -0.75 4.76 4.64 1mm5A19 ASN 80 HB2 0.10 -0.09 0.14 -0.04 2.88 2.98 1mm5A19 ASN 80 HB3 0.01 0.16 0.17 -0.04 2.79 3.09 1mm5A19 ASN 80 HD21 -0.03 -0.06 0.10 -0.04 7.03 6.99 1mm5A19 ASN 80 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1mm5A19 LYS 81 H -0.11 0.10 0.15 -0.55 8.42 8.01 1mm5A19 LYS 81 HA -0.29 0.21 0.83 -0.75 4.32 4.31 1mm5A19 LYS 81 HB2 -0.33 -0.04 0.09 -0.04 1.87 1.55 1mm5A19 LYS 81 HB3 -0.50 0.16 0.06 -0.04 1.79 1.46 1mm5A19 LYS 81 HG2 -1.65 0.03 0.10 -0.04 1.46 -0.11 1mm5A19 LYS 81 HG3 -1.07 -0.01 0.16 -0.04 1.46 0.51 1mm5A19 LYS 81 HD2 -0.63 -0.01 0.02 -0.04 1.69 1.04 1mm5A19 LYS 81 HD3 -0.36 0.03 -0.02 -0.04 1.68 1.29 1mm5A19 LYS 81 HE2 -0.27 -0.01 0.02 -0.04 2.99 2.69 1mm5A19 LYS 81 HE3 -0.39 0.01 0.02 -0.04 2.99 2.59 1mm5A19 TRP 82 H -0.78 0.06 0.15 -0.55 7.97 6.86 1mm5A19 TRP 82 HA -0.15 0.30 0.43 -0.75 4.62 4.45 1mm5A19 TRP 82 HB2 -0.08 -0.02 -0.10 -0.04 3.23 3.00 1mm5A19 TRP 82 HB3 -0.00 0.02 0.00 -0.04 3.23 3.21 1mm5A19 TRP 82 HD1 -0.06 0.04 -0.12 -0.04 7.22 7.04 1mm5A19 TRP 82 HE1 -0.00 -0.01 0.00 -0.04 10.20 10.15 1mm5A19 TRP 82 HE3 0.06 0.04 0.03 -0.04 7.59 7.68 1mm5A19 TRP 82 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 1mm5A19 TRP 82 HZ3 0.08 0.02 0.02 -0.04 7.13 7.20 1mm5A19 TRP 82 HH2 0.05 -0.01 0.01 -0.04 7.19 7.21 1mm5A19 GLU 83 H -0.42 0.26 0.30 -0.55 8.60 8.20 1mm5A19 GLU 83 HA -0.08 0.21 0.96 -0.75 4.29 4.63 1mm5A19 GLU 83 HB2 -0.61 0.03 0.04 -0.04 2.09 1.52 1mm5A19 GLU 83 HB3 -0.80 -0.08 0.13 -0.04 1.99 1.20 1mm5A19 GLU 83 HG2 -0.03 0.01 0.04 -0.04 2.34 2.31 1mm5A19 GLU 83 HG3 -0.08 0.02 0.04 -0.04 2.34 2.28 1mm5A19 PRO 84 HA -0.07 0.20 0.48 -0.51 4.44 4.53 1mm5A19 PRO 84 HB2 -0.09 -0.02 -0.06 -0.04 2.28 2.08 1mm5A19 PRO 84 HB3 -0.08 0.02 -0.01 -0.04 2.02 1.92 1mm5A19 PRO 84 HG2 -0.03 -0.04 0.10 -0.04 2.03 2.01 1mm5A19 PRO 84 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1mm5A19 PRO 84 HD2 -0.02 0.16 0.24 -0.04 3.68 4.01 1mm5A19 PRO 84 HD3 0.07 0.17 0.09 -0.04 3.65 3.94 1mm5A19 ILE 85 H -0.07 0.24 0.27 -0.55 8.25 8.14 1mm5A19 ILE 85 HA -0.05 0.08 0.99 -0.75 4.18 4.45 1mm5A19 ILE 85 HB 0.04 -0.04 0.13 -0.04 1.89 1.98 1mm5A19 ILE 85 HG12 0.16 -0.03 -0.13 -0.04 1.49 1.44 1mm5A19 ILE 85 HG13 0.05 0.16 -0.37 -0.04 1.21 1.01 1mm5A19 ILE 85 HG23 -0.00 -0.02 -0.52 -0.04 0.93 0.35 1mm5A19 ILE 85 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.99 1mm5A19 ALA 86 H -0.13 0.34 0.24 -0.55 8.40 8.31 1mm5A19 ALA 86 HA -0.42 0.42 0.93 -0.75 4.34 4.52 1mm5A19 ALA 86 HB3 -0.29 -0.01 0.01 -0.04 1.41 1.07 1mm5A19 GLY 87 H -1.21 0.38 0.33 -0.55 8.43 7.37 1mm5A19 GLY 87 HA2 -0.32 0.19 1.27 -0.51 4.01 4.64 1mm5A19 GLY 87 HA3 -0.77 0.01 0.30 -0.51 4.01 3.04 1mm5A19 TYR 88 H 0.10 0.35 0.29 -0.55 8.29 8.47 1mm5A19 TYR 88 HA -0.07 0.20 0.76 -0.75 4.56 4.69 1mm5A19 TYR 88 HB2 0.42 -0.02 0.21 -0.04 3.06 3.63 1mm5A19 TYR 88 HB3 0.54 -0.00 -0.02 -0.04 2.98 3.46 1mm5A19 TYR 88 HD2 0.04 0.01 -0.01 -0.04 7.15 7.15 1mm5A19 TYR 88 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 1mm5A19 GLY 89 H 0.00 0.85 0.39 -0.55 8.43 9.12 1mm5A19 GLY 89 HA2 -0.49 0.06 0.98 -0.51 4.01 4.05 1mm5A19 GLY 89 HA3 -0.08 0.05 0.31 -0.51 4.01 3.79 1mm5A19 TRP 90 H -0.85 0.72 0.41 -0.55 7.97 7.70 1mm5A19 TRP 90 HA -0.25 0.45 1.05 -0.75 4.62 5.11 1mm5A19 TRP 90 HB2 -0.17 -0.04 -0.00 -0.04 3.23 2.99 1mm5A19 TRP 90 HB3 -0.80 -0.03 -0.10 -0.04 3.23 2.25 1mm5A19 TRP 90 HD1 0.07 -0.03 0.11 -0.04 7.22 7.33 1mm5A19 TRP 90 HE1 0.16 -0.03 0.02 -0.04 10.20 10.30 1mm5A19 TRP 90 HE3 -0.12 -0.08 -0.28 -0.04 7.59 7.06 1mm5A19 TRP 90 HZ2 0.02 -0.03 -0.06 -0.04 7.44 7.33 1mm5A19 TRP 90 HZ3 0.14 -0.06 0.10 -0.04 7.13 7.27 1mm5A19 TRP 90 HH2 0.04 -0.04 0.01 -0.04 7.19 7.16 1mm5A19 GLU 91 H 0.17 0.51 0.28 -0.55 8.60 9.01 1mm5A19 GLU 91 HA 0.13 0.17 0.80 -0.75 4.29 4.64 1mm5A19 GLU 91 HB2 0.13 -0.01 -0.29 -0.04 2.09 1.88 1mm5A19 GLU 91 HB3 0.05 -0.05 -0.49 -0.04 1.99 1.45 1mm5A19 GLU 91 HG2 -0.07 -0.01 -0.39 -0.04 2.34 1.83 1mm5A19 GLU 91 HG3 -0.01 -0.06 -0.72 -0.04 2.34 1.51 1mm5A19 SER 92 H 0.08 0.57 0.27 -0.55 8.46 8.83 1mm5A19 SER 92 HA 0.04 0.18 1.06 -0.75 4.49 5.03 1mm5A19 SER 92 HB2 0.05 -0.06 0.30 -0.04 3.95 4.20 1mm5A19 SER 92 HB3 0.03 0.10 0.13 -0.04 3.93 4.16 1mm5A19 THR 93 H -0.03 0.20 0.10 -0.55 8.28 7.99 1mm5A19 THR 93 HA 0.09 0.15 0.64 -0.75 4.39 4.51 1mm5A19 THR 93 HB -0.10 0.00 -0.12 -0.04 4.32 4.06 1mm5A19 THR 93 HG23 -0.13 -0.02 -0.23 -0.04 1.22 0.80 1mm5A19 TRP 94 H 0.24 0.40 0.23 -0.55 7.97 8.30 1mm5A19 TRP 94 HA 0.06 0.13 0.87 -0.75 4.62 4.92 1mm5A19 TRP 94 HB2 0.04 0.01 -0.14 -0.04 3.23 3.11 1mm5A19 TRP 94 HB3 0.06 0.02 0.08 -0.04 3.23 3.34 1mm5A19 TRP 94 HD1 0.05 -0.07 -0.15 -0.04 7.22 7.01 1mm5A19 TRP 94 HE1 0.04 -0.07 -0.03 -0.04 10.20 10.10 1mm5A19 TRP 94 HE3 0.07 0.16 0.19 -0.04 7.59 7.98 1mm5A19 TRP 94 HZ2 0.05 -0.04 0.02 -0.04 7.44 7.43 1mm5A19 TRP 94 HZ3 0.12 -0.01 0.06 -0.04 7.13 7.26 1mm5A19 TRP 94 HH2 0.07 -0.04 0.04 -0.04 7.19 7.22 1mm5A19 ARG 95 H -0.96 0.14 0.18 -0.55 8.46 7.27 1mm5A19 ARG 95 HA -0.03 0.25 0.97 -0.75 4.34 4.77 1mm5A19 ARG 95 HB2 -0.40 -0.04 0.19 -0.04 1.90 1.61 1mm5A19 ARG 95 HB3 -0.10 0.13 0.19 -0.04 1.80 1.99 1mm5A19 ARG 95 HG2 0.15 0.11 0.03 -0.04 1.67 1.92 1mm5A19 ARG 95 HG3 0.08 -0.11 -0.17 -0.04 1.67 1.43 1mm5A19 ARG 95 HD2 -0.20 -0.05 0.03 -0.04 3.22 2.96 1mm5A19 ARG 95 HD3 -0.35 0.01 0.08 -0.04 3.22 2.92 1mm5A19 PRO 96 HA -0.01 0.02 0.32 -0.51 4.44 4.27 1mm5A19 PRO 96 HB2 -0.05 -0.12 0.12 -0.04 2.28 2.19 1mm5A19 PRO 96 HB3 -0.02 -0.07 0.20 -0.04 2.02 2.10 1mm5A19 PRO 96 HG2 -0.01 -0.06 0.04 -0.04 2.03 1.96 1mm5A19 PRO 96 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 1mm5A19 PRO 96 HD2 -0.02 0.28 0.16 -0.04 3.68 4.07 1mm5A19 PRO 96 HD3 0.05 0.21 0.23 -0.04 3.65 4.11 1mm5A19 LEU 97 H -0.01 -0.02 0.20 -0.55 8.37 7.99 1mm5A19 LEU 97 HA -0.04 0.29 0.82 -0.75 4.35 4.66 1mm5A19 LEU 97 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 1mm5A19 LEU 97 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1mm5A19 LEU 97 HG 0.01 0.07 0.07 -0.04 1.64 1.76 1mm5A19 LEU 97 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 1mm5A19 LEU 97 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 1mm5A19 ALA 98 H -0.03 -0.07 0.14 -0.55 8.40 7.89 1mm5A19 ALA 98 HA -0.03 0.14 0.54 -0.75 4.34 4.24 1mm5A19 ALA 98 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1mm5A19 ASP 99 H -0.05 0.02 -0.03 -0.55 8.40 7.78 1mm5A19 ASP 99 HA -0.04 0.21 0.91 -0.75 4.63 4.95 1mm5A19 ASP 99 HB2 -0.07 -0.00 0.06 -0.04 2.71 2.65 1mm5A19 ASP 99 HB3 -0.01 -0.13 -0.01 -0.04 2.70 2.51 1mm5A19 GLU 100 H -0.03 0.02 0.16 -0.55 8.60 8.20 1mm5A19 GLU 100 HA -0.07 0.32 0.84 -0.75 4.29 4.63 1mm5A19 GLU 100 HB2 -0.03 -0.07 0.07 -0.04 2.09 2.01 1mm5A19 GLU 100 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.95 1mm5A19 GLU 100 HG2 -0.07 0.10 -0.09 -0.04 2.34 2.24 1mm5A19 GLU 100 HG3 -0.05 -0.01 -0.35 -0.04 2.34 1.89 1mm5A19 ASN 101 H -0.04 -0.09 0.15 -0.55 8.53 8.01 1mm5A19 ASN 101 HA -0.12 0.10 0.42 -0.75 4.76 4.42 1mm5A19 ASN 101 HB2 0.02 -0.06 0.15 -0.04 2.88 2.95 1mm5A19 ASN 101 HB3 0.03 -0.03 0.00 -0.04 2.79 2.75 1mm5A19 ASN 101 HD21 0.06 0.01 0.01 -0.04 7.03 7.06 1mm5A19 ASN 101 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 1mm5A19 PHE 102 H 0.02 -0.12 -0.24 -0.55 8.34 7.45 1mm5A19 PHE 102 HA -0.11 0.26 0.74 -0.75 4.62 4.77 1mm5A19 PHE 102 HB2 -0.12 -0.15 0.07 -0.04 3.15 2.90 1mm5A19 PHE 102 HB3 -0.10 0.02 -0.06 -0.04 3.06 2.88 1mm5A19 PHE 102 HD2 -0.15 -0.04 -0.05 -0.04 7.28 7.01 1mm5A19 PHE 102 HE2 -0.18 -0.02 -0.02 -0.04 7.38 7.12 1mm5A19 PHE 102 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1mm5A19 HIS 103 H -0.33 0.58 0.42 -0.55 8.41 8.54 1mm5A19 HIS 103 HA 0.05 0.28 0.87 -0.75 4.63 5.08 1mm5A19 HIS 103 HB2 -0.09 -0.10 -0.06 -0.04 3.26 2.97 1mm5A19 HIS 103 HB3 -0.05 -0.07 -0.06 -0.04 3.20 2.97 1mm5A19 HIS 103 HD2 -0.12 -0.09 -0.13 -0.04 6.97 6.58 1mm5A19 HIS 103 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 1mm5A19 LEU 104 H 0.20 0.35 0.26 -0.55 8.37 8.63 1mm5A19 LEU 104 HA 0.15 0.25 0.97 -0.75 4.35 4.96 1mm5A19 LEU 104 HB2 0.25 0.01 -0.14 -0.04 1.64 1.72 1mm5A19 LEU 104 HB3 0.19 0.00 0.16 -0.04 1.64 1.95 1mm5A19 LEU 104 HG 0.15 0.04 0.12 -0.04 1.64 1.91 1mm5A19 LEU 104 HD13 0.16 -0.02 0.01 -0.04 0.93 1.04 1mm5A19 LEU 104 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.81 1mm5A19 GLY 105 H 0.10 0.59 0.39 -0.55 8.43 8.97 1mm5A19 GLY 105 HA2 0.10 0.27 0.99 -0.51 4.01 4.86 1mm5A19 GLY 105 HA3 0.08 -0.05 0.16 -0.51 4.01 3.68 1mm5A19 LEU 106 H 0.05 0.39 0.34 -0.55 8.37 8.61 1mm5A19 LEU 106 HA -0.00 0.15 1.00 -0.75 4.35 4.74 1mm5A19 LEU 106 HB2 0.02 -0.02 0.02 -0.04 1.64 1.63 1mm5A19 LEU 106 HB3 -0.02 0.03 0.03 -0.04 1.64 1.63 1mm5A19 LEU 106 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1mm5A19 LEU 106 HD13 -0.08 0.00 0.14 -0.04 0.93 0.95 1mm5A19 LEU 106 HD23 0.05 0.02 -0.04 -0.04 0.89 0.87 1mm5A19 GLY 107 H -0.16 0.48 0.37 -0.55 8.43 8.57 1mm5A19 GLY 107 HA2 -0.01 0.00 0.49 -0.51 4.01 3.98 1mm5A19 GLY 107 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 1mm5A19 PHE 108 H -0.13 0.64 0.43 -0.55 8.34 8.73 1mm5A19 PHE 108 HA -0.17 0.06 1.03 -0.75 4.62 4.79 1mm5A19 PHE 108 HB2 0.12 -0.02 0.06 -0.04 3.15 3.28 1mm5A19 PHE 108 HB3 -0.13 -0.01 0.08 -0.04 3.06 2.95 1mm5A19 PHE 108 HD2 0.11 0.03 -0.30 -0.04 7.28 7.08 1mm5A19 PHE 108 HE2 0.07 -0.02 -0.05 -0.04 7.38 7.34 1mm5A19 PHE 108 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.29 1mm5A19 THR 109 H -0.12 0.55 0.31 -0.55 8.28 8.47 1mm5A19 THR 109 HA -0.90 0.16 0.91 -0.75 4.39 3.81 1mm5A19 THR 109 HB -0.07 0.02 -0.21 -0.04 4.32 4.03 1mm5A19 THR 109 HG23 -0.20 0.05 -0.17 -0.04 1.22 0.86 1mm5A19 ALA 110 H -0.56 0.51 0.15 -0.55 8.40 7.95 1mm5A19 ALA 110 HA -0.00 0.36 0.93 -0.75 4.34 4.87 1mm5A19 ALA 110 HB3 0.27 -0.01 0.05 -0.04 1.41 1.68 1mm5A19 GLY 111 H 0.02 0.79 0.32 -0.55 8.43 9.01 1mm5A19 GLY 111 HA2 -0.10 0.04 0.77 -0.51 4.01 4.21 1mm5A19 GLY 111 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1mm5A19 VAL 112 H -0.06 0.39 0.08 -0.55 8.24 8.10 1mm5A19 VAL 112 HA 0.04 0.24 0.75 -0.75 4.13 4.40 1mm5A19 VAL 112 HB 0.03 0.11 0.11 -0.04 2.12 2.33 1mm5A19 VAL 112 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 1mm5A19 VAL 112 HG23 0.09 -0.03 -0.11 -0.04 0.95 0.86 1mm5A19 THR 113 H 0.05 0.31 0.14 -0.55 8.28 8.23 1mm5A19 THR 113 HA 0.02 0.11 0.96 -0.75 4.39 4.72 1mm5A19 THR 113 HB 0.09 -0.00 0.02 -0.04 4.32 4.38 1mm5A19 THR 113 HG23 0.07 0.01 0.14 -0.04 1.22 1.40 1mm5A19 ALA 114 H -0.01 0.46 0.28 -0.55 8.40 8.58 1mm5A19 ALA 114 HA -0.02 -0.01 0.40 -0.75 4.34 3.96 1mm5A19 ALA 114 HB3 -0.03 0.04 0.17 -0.04 1.41 1.55 1mm5A19 ARG 115 H -0.06 0.02 0.12 -0.55 8.46 7.98 1mm5A19 ARG 115 HA -0.08 0.09 0.20 -0.75 4.34 3.79 1mm5A19 ARG 115 HB2 -0.28 -0.08 0.15 -0.04 1.90 1.65 1mm5A19 ARG 115 HB3 -0.26 0.04 0.16 -0.04 1.80 1.70 1mm5A19 ARG 115 HG2 -0.09 -0.03 0.06 -0.04 1.67 1.57 1mm5A19 ARG 115 HG3 -0.06 0.06 -0.23 -0.04 1.67 1.40 1mm5A19 ARG 115 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.11 1mm5A19 ARG 115 HD3 -0.16 -0.01 0.00 -0.04 3.22 3.01 1mm5A19 ASP 116 H -0.03 0.05 0.03 -0.55 8.40 7.90 1mm5A19 ASP 116 HA 0.03 -0.02 0.24 -0.75 4.63 4.12 1mm5A19 ASP 116 HB2 -0.02 0.29 0.23 -0.04 2.71 3.17 1mm5A19 ASP 116 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 1mm5A19 ASN 117 H 0.06 -0.18 -0.11 -0.55 8.53 7.76 1mm5A19 ASN 117 HA -0.03 0.18 0.63 -0.75 4.76 4.78 1mm5A19 ASN 117 HB2 -0.04 -0.03 -0.05 -0.04 2.88 2.72 1mm5A19 ASN 117 HB3 0.03 0.22 -0.27 -0.04 2.79 2.73 1mm5A19 ASN 117 HD21 0.15 -0.01 -0.12 -0.04 7.03 7.01 1mm5A19 ASN 117 HD22 0.22 0.15 -0.12 -0.04 7.74 7.94 1mm5A19 TRP 118 H 0.20 -0.05 0.03 -0.55 7.97 7.60 1mm5A19 TRP 118 HA 0.04 0.28 0.96 -0.75 4.62 5.15 1mm5A19 TRP 118 HB2 0.04 0.07 0.08 -0.04 3.23 3.38 1mm5A19 TRP 118 HB3 0.04 -0.04 0.08 -0.04 3.23 3.28 1mm5A19 TRP 118 HD1 0.03 0.03 -0.06 -0.04 7.22 7.18 1mm5A19 TRP 118 HE1 0.03 0.01 -0.02 -0.04 10.20 10.18 1mm5A19 TRP 118 HE3 0.03 -0.02 0.05 -0.04 7.59 7.61 1mm5A19 TRP 118 HZ2 0.02 -0.01 0.00 -0.04 7.44 7.42 1mm5A19 TRP 118 HZ3 0.02 -0.02 0.02 -0.04 7.13 7.11 1mm5A19 TRP 118 HH2 0.02 -0.02 0.01 -0.04 7.19 7.16 1mm5A19 ASN 119 H 0.32 -0.00 0.21 -0.55 8.53 8.51 1mm5A19 ASN 119 HA 0.20 0.28 0.93 -0.75 4.76 5.41 1mm5A19 ASN 119 HB2 0.13 -0.06 0.12 -0.04 2.88 3.02 1mm5A19 ASN 119 HB3 0.12 0.03 0.01 -0.04 2.79 2.91 1mm5A19 ASN 119 HD21 0.08 -0.02 0.07 -0.04 7.03 7.13 1mm5A19 ASN 119 HD22 0.08 0.01 0.02 -0.04 7.74 7.80 1mm5A19 TYR 120 H 0.21 -0.03 0.26 -0.55 8.29 8.18 1mm5A19 TYR 120 HA 0.06 0.00 0.46 -0.75 4.56 4.33 1mm5A19 TYR 120 HB2 0.04 0.20 -0.25 -0.04 3.06 3.02 1mm5A19 TYR 120 HB3 0.04 -0.01 -0.05 -0.04 2.98 2.92 1mm5A19 TYR 120 HD2 0.03 0.05 0.06 -0.04 7.15 7.25 1mm5A19 TYR 120 HE2 0.02 0.00 0.03 -0.04 6.85 6.86 1mm5A19 ILE 121 H 0.16 -0.05 0.22 -0.55 8.25 8.03 1mm5A19 ILE 121 HA 0.04 0.17 0.65 -0.75 4.18 4.28 1mm5A19 ILE 121 HB 0.06 0.13 0.13 -0.04 1.89 2.16 1mm5A19 ILE 121 HG12 0.05 -0.01 0.07 -0.04 1.49 1.56 1mm5A19 ILE 121 HG13 0.11 -0.28 0.18 -0.04 1.21 1.17 1mm5A19 ILE 121 HG23 0.09 -0.02 0.03 -0.04 0.93 0.99 1mm5A19 ILE 121 HD13 0.05 0.03 -0.06 -0.04 0.88 0.87 1mm5A19 PRO 122 HA 0.05 0.35 0.38 -0.51 4.44 4.71 1mm5A19 PRO 122 HB2 0.04 -0.05 -0.06 -0.04 2.28 2.17 1mm5A19 PRO 122 HB3 0.02 0.06 0.06 -0.04 2.02 2.11 1mm5A19 PRO 122 HG2 0.04 0.00 0.03 -0.04 2.03 2.06 1mm5A19 PRO 122 HG3 0.02 0.02 0.05 -0.04 2.03 2.07 1mm5A19 PRO 122 HD2 0.04 0.03 0.24 -0.04 3.68 3.94 1mm5A19 PRO 122 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 1mm5A19 LEU 123 H 0.09 0.33 0.21 -0.55 8.37 8.45 1mm5A19 LEU 123 HA 0.14 0.21 0.96 -0.75 4.35 4.90 1mm5A19 LEU 123 HB2 0.32 -0.03 -0.07 -0.04 1.64 1.82 1mm5A19 LEU 123 HB3 0.15 -0.03 0.19 -0.04 1.64 1.92 1mm5A19 LEU 123 HG 0.18 0.12 -0.13 -0.04 1.64 1.78 1mm5A19 LEU 123 HD13 0.29 -0.01 0.04 -0.04 0.93 1.20 1mm5A19 LEU 123 HD23 0.32 -0.02 -0.04 -0.04 0.89 1.11 1mm5A19 PRO 124 HA 0.07 0.09 0.37 -0.51 4.44 4.45 1mm5A19 PRO 124 HB2 0.08 -0.01 -0.11 -0.04 2.28 2.20 1mm5A19 PRO 124 HB3 0.07 0.00 -0.01 -0.04 2.02 2.04 1mm5A19 PRO 124 HG2 0.06 0.02 0.02 -0.04 2.03 2.09 1mm5A19 PRO 124 HG3 0.05 0.03 0.01 -0.04 2.03 2.07 1mm5A19 PRO 124 HD2 0.08 0.12 0.20 -0.04 3.68 4.04 1mm5A19 PRO 124 HD3 0.07 0.15 -0.09 -0.04 3.65 3.74 1mm5A19 VAL 125 H 0.06 0.10 -0.04 -0.55 8.24 7.81 1mm5A19 VAL 125 HA 0.06 0.09 0.73 -0.75 4.13 4.25 1mm5A19 VAL 125 HB 0.04 -0.03 0.17 -0.04 2.12 2.25 1mm5A19 VAL 125 HG13 0.05 -0.01 -0.06 -0.04 0.97 0.90 1mm5A19 VAL 125 HG23 0.07 0.10 -0.23 -0.04 0.95 0.85 1mm5A19 LEU 126 H 0.06 0.18 0.12 -0.55 8.37 8.18 1mm5A19 LEU 126 HA 0.04 0.18 0.86 -0.75 4.35 4.68 1mm5A19 LEU 126 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 1mm5A19 LEU 126 HB3 0.02 0.02 0.07 -0.04 1.64 1.71 1mm5A19 LEU 126 HG 0.07 0.02 -0.06 -0.04 1.64 1.64 1mm5A19 LEU 126 HD13 0.34 -0.02 -0.08 -0.04 0.93 1.14 1mm5A19 LEU 126 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.68 1mm5A19 LEU 127 H 0.06 0.44 0.34 -0.55 8.37 8.66 1mm5A19 LEU 127 HA 0.15 0.14 0.86 -0.75 4.35 4.75 1mm5A19 LEU 127 HB2 0.05 -0.02 -0.00 -0.04 1.64 1.62 1mm5A19 LEU 127 HB3 0.09 0.14 0.10 -0.04 1.64 1.93 1mm5A19 LEU 127 HG 0.10 -0.03 0.26 -0.04 1.64 1.94 1mm5A19 LEU 127 HD13 0.06 -0.01 -0.26 -0.04 0.93 0.67 1mm5A19 LEU 127 HD23 0.05 -0.02 0.07 -0.04 0.89 0.95 1mm5A19 PRO 128 HA -0.20 0.09 0.64 -0.51 4.44 4.47 1mm5A19 PRO 128 HB2 0.08 -0.02 0.07 -0.04 2.28 2.36 1mm5A19 PRO 128 HB3 -0.07 0.05 0.12 -0.04 2.02 2.08 1mm5A19 PRO 128 HG2 0.15 -0.04 0.03 -0.04 2.03 2.12 1mm5A19 PRO 128 HG3 0.31 0.02 0.09 -0.04 2.03 2.41 1mm5A19 PRO 128 HD2 0.18 0.38 0.24 -0.04 3.68 4.43 1mm5A19 PRO 128 HD3 0.21 0.12 0.30 -0.04 3.65 4.23 1mm5A19 LEU 129 H -0.28 0.40 0.40 -0.55 8.37 8.34 1mm5A19 LEU 129 HA 0.01 0.45 1.05 -0.75 4.35 5.10 1mm5A19 LEU 129 HB2 -0.11 -0.06 -0.14 -0.04 1.64 1.28 1mm5A19 LEU 129 HB3 -0.10 -0.04 -0.27 -0.04 1.64 1.19 1mm5A19 LEU 129 HG -0.13 -0.06 -0.14 -0.04 1.64 1.26 1mm5A19 LEU 129 HD13 0.00 0.06 -0.06 -0.04 0.93 0.88 1mm5A19 LEU 129 HD23 -0.01 0.04 -0.01 -0.04 0.89 0.88 1mm5A19 ALA 130 H 0.05 0.49 0.31 -0.55 8.40 8.70 1mm5A19 ALA 130 HA 0.01 0.12 0.83 -0.75 4.34 4.56 1mm5A19 ALA 130 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1mm5A19 SER 131 H 0.08 0.50 0.16 -0.55 8.46 8.65 1mm5A19 SER 131 HA 0.09 0.18 0.82 -0.75 4.49 4.83 1mm5A19 SER 131 HB2 0.08 -0.08 -0.11 -0.04 3.95 3.80 1mm5A19 SER 131 HB3 0.06 0.02 -0.17 -0.04 3.93 3.80 1mm5A19 VAL 132 H 0.11 0.73 0.23 -0.55 8.24 8.76 1mm5A19 VAL 132 HA 0.07 0.32 0.92 -0.75 4.13 4.69 1mm5A19 VAL 132 HB 0.16 -0.00 0.15 -0.04 2.12 2.38 1mm5A19 VAL 132 HG13 0.21 0.03 0.09 -0.04 0.97 1.27 1mm5A19 VAL 132 HG23 0.14 -0.05 -0.14 -0.04 0.95 0.86 1mm5A19 GLY 133 H -0.18 0.47 0.36 -0.55 8.43 8.53 1mm5A19 GLY 133 HA2 -0.11 0.03 0.46 -0.51 4.01 3.88 1mm5A19 GLY 133 HA3 -0.15 0.12 0.60 -0.51 4.01 4.07 1mm5A19 TYR 134 H -0.41 0.75 0.26 -0.55 8.29 8.33 1mm5A19 TYR 134 HA -0.36 0.32 0.47 -0.75 4.56 4.24 1mm5A19 TYR 134 HB2 -0.11 -0.10 -0.16 -0.04 3.06 2.65 1mm5A19 TYR 134 HB3 -0.67 0.10 -0.10 -0.04 2.98 2.27 1mm5A19 TYR 134 HD2 -0.24 -0.04 -0.22 -0.04 7.15 6.61 1mm5A19 TYR 134 HE2 0.07 0.01 -0.03 -0.04 6.85 6.86 1mm5A19 GLY 135 H -0.11 0.31 0.13 -0.55 8.43 8.23 1mm5A19 GLY 135 HA2 -0.08 0.03 0.36 -0.51 4.01 3.81 1mm5A19 GLY 135 HA3 -0.12 0.08 0.53 -0.51 4.01 3.99 1mm5A19 PRO 136 HA -0.37 0.09 0.51 -0.51 4.44 4.16 1mm5A19 PRO 136 HB2 -0.41 0.02 0.16 -0.04 2.28 2.01 1mm5A19 PRO 136 HB3 -0.09 0.03 0.15 -0.04 2.02 2.06 1mm5A19 PRO 136 HG2 -0.18 0.05 0.02 -0.04 2.03 1.88 1mm5A19 PRO 136 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 1mm5A19 PRO 136 HD2 -0.22 0.20 0.30 -0.04 3.68 3.92 1mm5A19 PRO 136 HD3 -0.10 0.06 0.22 -0.04 3.65 3.79 1mm5A19 VAL 137 H -0.50 0.29 -0.60 -0.55 8.24 6.89 1mm5A19 VAL 137 HA -0.62 0.19 0.98 -0.75 4.13 3.92 1mm5A19 VAL 137 HB -0.76 0.02 0.17 -0.04 2.12 1.51 1mm5A19 VAL 137 HG13 -0.26 -0.01 -0.06 -0.04 0.97 0.59 1mm5A19 VAL 137 HG23 -0.35 -0.03 -0.12 -0.04 0.95 0.42 1mm5A19 THR 138 H -0.49 0.41 0.20 -0.55 8.28 7.85 1mm5A19 THR 138 HA -0.19 0.07 0.89 -0.75 4.39 4.41 1mm5A19 THR 138 HB -0.22 0.15 0.12 -0.04 4.32 4.33 1mm5A19 THR 138 HG23 -0.05 -0.01 -0.26 -0.04 1.22 0.86 1mm5A19 PHE 139 H 0.06 0.52 0.21 -0.55 8.34 8.57 1mm5A19 PHE 139 HA 0.04 0.21 1.10 -0.75 4.62 5.22 1mm5A19 PHE 139 HB2 0.03 0.20 0.26 -0.04 3.15 3.60 1mm5A19 PHE 139 HB3 0.08 -0.05 0.01 -0.04 3.06 3.06 1mm5A19 PHE 139 HD2 0.03 0.05 -0.03 -0.04 7.28 7.28 1mm5A19 PHE 139 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 1mm5A19 PHE 139 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.25 1mm5A19 GLN 140 H 0.20 0.53 0.28 -0.55 8.47 8.94 1mm5A19 GLN 140 HA 0.14 0.12 0.92 -0.75 4.36 4.79 1mm5A19 GLN 140 HB2 0.09 0.08 0.05 -0.04 2.15 2.33 1mm5A19 GLN 140 HB3 0.08 -0.05 -0.01 -0.04 2.02 1.99 1mm5A19 GLN 140 HG2 0.11 0.03 -0.13 -0.04 2.40 2.37 1mm5A19 GLN 140 HG3 0.28 -0.08 0.24 -0.04 2.39 2.78 1mm5A19 GLN 140 HE21 0.03 0.03 -0.19 -0.04 6.97 6.79 1mm5A19 GLN 140 HE22 -0.43 -0.01 -0.15 -0.04 7.69 7.06 1mm5A19 MET 141 H 0.15 0.12 0.08 -0.55 8.47 8.27 1mm5A19 MET 141 HA 0.19 0.13 0.73 -0.75 4.52 4.82 1mm5A19 MET 141 HB2 0.19 -0.05 0.03 -0.04 2.15 2.28 1mm5A19 MET 141 HB3 0.41 0.03 0.01 -0.04 2.03 2.45 1mm5A19 MET 141 HG2 0.19 -0.02 -0.05 -0.04 2.63 2.71 1mm5A19 MET 141 HG3 0.19 0.01 -0.03 -0.04 2.56 2.69 1mm5A19 MET 141 HE3 0.25 -0.01 -0.33 -0.04 2.10 1.97 1mm5A19 THR 142 H -0.22 0.36 0.41 -0.55 8.28 8.28 1mm5A19 THR 142 HA 0.10 0.32 1.09 -0.75 4.39 5.14 1mm5A19 THR 142 HB 0.13 -0.09 0.12 -0.04 4.32 4.44 1mm5A19 THR 142 HG23 0.22 0.01 -0.04 -0.04 1.22 1.37 1mm5A19 TYR 143 H 0.16 0.49 0.31 -0.55 8.29 8.71 1mm5A19 TYR 143 HA 0.09 0.22 0.91 -0.75 4.56 5.03 1mm5A19 TYR 143 HB2 0.08 0.00 -0.15 -0.04 3.06 2.96 1mm5A19 TYR 143 HB3 0.07 -0.04 -0.06 -0.04 2.98 2.90 1mm5A19 TYR 143 HD2 0.13 -0.08 -0.11 -0.04 7.15 7.04 1mm5A19 TYR 143 HE2 -0.00 -0.04 -0.18 -0.04 6.85 6.58 1mm5A19 ILE 144 H 0.31 0.29 0.16 -0.55 8.25 8.46 1mm5A19 ILE 144 HA 0.12 0.29 1.01 -0.75 4.18 4.85 1mm5A19 ILE 144 HB 0.08 0.06 -0.06 -0.04 1.89 1.94 1mm5A19 ILE 144 HG12 0.06 -0.07 -0.03 -0.04 1.49 1.41 1mm5A19 ILE 144 HG13 0.07 0.11 -0.19 -0.04 1.21 1.16 1mm5A19 ILE 144 HG23 0.10 0.01 0.23 -0.04 0.93 1.22 1mm5A19 ILE 144 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1mm5A19 PRO 145 HA 0.05 -0.00 0.45 -0.51 4.44 4.42 1mm5A19 PRO 145 HB2 0.08 0.04 0.12 -0.04 2.28 2.48 1mm5A19 PRO 145 HB3 0.07 0.01 0.11 -0.04 2.02 2.16 1mm5A19 PRO 145 HG2 0.15 0.08 0.13 -0.04 2.03 2.35 1mm5A19 PRO 145 HG3 0.13 0.03 0.05 -0.04 2.03 2.20 1mm5A19 PRO 145 HD2 0.11 0.17 0.28 -0.04 3.68 4.20 1mm5A19 PRO 145 HD3 0.16 0.29 -0.09 -0.04 3.65 3.98 1mm5A19 GLY 146 H 0.03 0.17 0.24 -0.55 8.43 8.31 1mm5A19 GLY 146 HA2 0.05 0.35 0.89 -0.51 4.01 4.79 1mm5A19 GLY 146 HA3 0.04 -0.05 0.49 -0.51 4.01 3.98 1mm5A19 THR 147 H 0.06 0.23 -0.01 -0.55 8.28 8.01 1mm5A19 THR 147 HA 0.08 0.09 0.34 -0.75 4.39 4.15 1mm5A19 THR 147 HB 0.06 0.11 0.11 -0.04 4.32 4.56 1mm5A19 THR 147 HG23 0.05 0.02 0.12 -0.04 1.22 1.37 1mm5A19 TYR 148 H 0.07 -0.11 -0.38 -0.55 8.29 7.32 1mm5A19 TYR 148 HA 0.01 0.14 0.29 -0.75 4.56 4.25 1mm5A19 TYR 148 HB2 0.01 -0.10 -0.37 -0.04 3.06 2.55 1mm5A19 TYR 148 HB3 0.01 0.11 0.17 -0.04 2.98 3.22 1mm5A19 TYR 148 HD2 -0.00 -0.01 0.06 -0.04 7.15 7.16 1mm5A19 TYR 148 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.79 1mm5A19 ASN 149 H 0.07 0.24 -0.44 -0.55 8.53 7.86 1mm5A19 ASN 149 HA 0.08 0.21 0.92 -0.75 4.76 5.22 1mm5A19 ASN 149 HB2 0.06 0.03 0.11 -0.04 2.88 3.04 1mm5A19 ASN 149 HB3 0.05 -0.02 -0.03 -0.04 2.79 2.75 1mm5A19 ASN 149 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1mm5A19 ASN 149 HD22 0.04 -0.02 0.02 -0.04 7.74 7.73 1mm5A19 ASN 150 H 0.04 0.26 0.27 -0.55 8.53 8.54 1mm5A19 ASN 150 HA 0.02 0.25 0.89 -0.75 4.76 5.16 1mm5A19 ASN 150 HB2 0.03 0.01 0.00 -0.04 2.88 2.88 1mm5A19 ASN 150 HB3 0.03 -0.02 0.09 -0.04 2.79 2.86 1mm5A19 ASN 150 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.98 1mm5A19 ASN 150 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 1mm5A19 GLY 151 H 0.02 -0.04 0.21 -0.55 8.43 8.07 1mm5A19 GLY 151 HA2 0.02 0.16 0.76 -0.51 4.01 4.45 1mm5A19 GLY 151 HA3 0.03 -0.03 0.36 -0.51 4.01 3.85 1mm5A19 ASN 152 H 0.01 0.12 0.21 -0.55 8.53 8.32 1mm5A19 ASN 152 HA 0.00 0.02 0.31 -0.75 4.76 4.33 1mm5A19 ASN 152 HB2 -0.13 0.11 -0.59 -0.04 2.88 2.23 1mm5A19 ASN 152 HB3 -0.11 0.00 0.00 -0.04 2.79 2.64 1mm5A19 ASN 152 HD21 -0.24 0.07 -0.08 -0.04 7.03 6.73 1mm5A19 ASN 152 HD22 -0.35 -0.03 0.01 -0.04 7.74 7.32 1mm5A19 VAL 153 H 0.04 0.11 0.25 -0.55 8.24 8.09 1mm5A19 VAL 153 HA -0.25 0.21 1.01 -0.75 4.13 4.35 1mm5A19 VAL 153 HB 0.09 -0.02 0.07 -0.04 2.12 2.22 1mm5A19 VAL 153 HG13 -0.03 0.01 0.06 -0.04 0.97 0.98 1mm5A19 VAL 153 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1mm5A19 TYR 154 H -0.28 0.16 0.21 -0.55 8.29 7.83 1mm5A19 TYR 154 HA -0.77 0.28 1.04 -0.75 4.56 4.35 1mm5A19 TYR 154 HB2 -0.77 0.01 0.01 -0.04 3.06 2.27 1mm5A19 TYR 154 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.97 1mm5A19 TYR 154 HD2 0.00 -0.05 -0.12 -0.04 7.15 6.94 1mm5A19 TYR 154 HE2 0.12 -0.03 -0.11 -0.04 6.85 6.79 1mm5A19 PHE 155 H -0.80 0.82 0.32 -0.55 8.34 8.13 1mm5A19 PHE 155 HA -0.27 0.04 0.96 -0.75 4.62 4.60 1mm5A19 PHE 155 HB2 -0.17 -0.02 -0.14 -0.04 3.15 2.78 1mm5A19 PHE 155 HB3 -0.25 0.03 -0.12 -0.04 3.06 2.68 1mm5A19 PHE 155 HD2 -0.34 -0.01 -0.27 -0.04 7.28 6.63 1mm5A19 PHE 155 HE2 -0.14 -0.02 -0.08 -0.04 7.38 7.10 1mm5A19 PHE 155 HZ -0.07 -0.00 -0.05 -0.04 7.32 7.16 1mm5A19 ALA 156 H -0.18 0.33 0.31 -0.55 8.40 8.32 1mm5A19 ALA 156 HA 0.03 0.22 1.08 -0.75 4.34 4.91 1mm5A19 ALA 156 HB3 0.17 -0.03 0.04 -0.04 1.41 1.55 1mm5A19 TRP 157 H 0.30 0.53 0.32 -0.55 7.97 8.58 1mm5A19 TRP 157 HA 0.08 0.07 1.07 -0.75 4.62 5.09 1mm5A19 TRP 157 HB2 0.02 0.03 0.00 -0.04 3.23 3.24 1mm5A19 TRP 157 HB3 0.03 0.03 -0.09 -0.04 3.23 3.16 1mm5A19 TRP 157 HD1 0.06 0.15 -0.06 -0.04 7.22 7.33 1mm5A19 TRP 157 HE1 0.05 -0.02 -0.31 -0.04 10.20 9.88 1mm5A19 TRP 157 HE3 -0.04 0.02 -0.20 -0.04 7.59 7.33 1mm5A19 TRP 157 HZ2 -0.03 0.00 -0.14 -0.04 7.44 7.23 1mm5A19 TRP 157 HZ3 -0.22 0.00 -0.13 -0.04 7.13 6.73 1mm5A19 TRP 157 HH2 -0.20 0.01 -0.12 -0.04 7.19 6.84 1mm5A19 MET 158 H 0.31 0.45 0.38 -0.55 8.47 9.06 1mm5A19 MET 158 HA -0.11 0.20 1.04 -0.75 4.52 4.89 1mm5A19 MET 158 HB2 0.08 0.00 0.15 -0.04 2.15 2.34 1mm5A19 MET 158 HB3 0.01 0.02 -0.02 -0.04 2.03 1.99 1mm5A19 MET 158 HG2 -0.48 0.04 0.06 -0.04 2.63 2.22 1mm5A19 MET 158 HG3 0.04 -0.06 -0.04 -0.04 2.56 2.47 1mm5A19 MET 158 HE3 0.19 -0.01 -0.04 -0.04 2.10 2.20 1mm5A19 ARG 159 H -0.24 0.55 0.38 -0.55 8.46 8.60 1mm5A19 ARG 159 HA -0.23 0.45 1.13 -0.75 4.34 4.94 1mm5A19 ARG 159 HB2 -0.19 -0.00 0.05 -0.04 1.90 1.71 1mm5A19 ARG 159 HB3 -0.29 -0.02 -0.08 -0.04 1.80 1.36 1mm5A19 ARG 159 HG2 -1.04 0.03 -0.16 -0.04 1.67 0.45 1mm5A19 ARG 159 HG3 -0.20 -0.06 -0.55 -0.04 1.67 0.82 1mm5A19 ARG 159 HD2 -0.04 -0.02 -0.20 -0.04 3.22 2.93 1mm5A19 ARG 159 HD3 -0.07 -0.04 -0.22 -0.04 3.22 2.84 1mm5A19 PHE 160 H -0.01 0.44 0.31 -0.55 8.34 8.53 1mm5A19 PHE 160 HA -0.11 0.24 1.01 -0.75 4.62 5.01 1mm5A19 PHE 160 HB2 -0.10 -0.04 -0.05 -0.04 3.15 2.92 1mm5A19 PHE 160 HB3 -0.06 -0.03 -0.06 -0.04 3.06 2.87 1mm5A19 PHE 160 HD2 -0.05 0.02 -0.03 -0.04 7.28 7.18 1mm5A19 PHE 160 HE2 -0.04 -0.05 0.05 -0.04 7.38 7.29 1mm5A19 PHE 160 HZ -0.05 -0.09 0.03 -0.04 7.32 7.17 1mm5A19 GLN 161 H -0.03 0.20 0.16 -0.55 8.47 8.25 1mm5A19 GLN 161 HA 0.18 0.33 0.85 -0.75 4.36 4.96 1mm5A19 GLN 161 HB2 -0.03 -0.04 0.16 -0.04 2.15 2.19 1mm5A19 GLN 161 HB3 0.03 0.01 -0.02 -0.04 2.02 2.00 1mm5A19 GLN 161 HG2 -0.36 -0.01 -0.06 -0.04 2.40 1.93 1mm5A19 GLN 161 HG3 -0.05 0.04 -0.11 -0.04 2.39 2.22 1mm5A19 GLN 161 HE21 -0.21 -0.16 -0.09 -0.04 6.97 6.47 1mm5A19 GLN 161 HE22 -0.25 0.09 -0.16 -0.04 7.69 7.33 1mm5A19 PHE 162 H 0.35 0.38 0.16 -0.55 8.34 8.69 1mm5A19 PHE 162 HA 0.06 0.16 0.92 -0.75 4.62 5.01 1mm5A19 PHE 162 HB2 -0.00 0.00 -0.10 -0.04 3.15 3.01 1mm5A19 PHE 162 HB3 0.02 -0.04 -0.01 -0.04 3.06 2.98 1mm5A19 PHE 162 HD2 -0.22 -0.02 -0.00 -0.04 7.28 6.99 1mm5A19 PHE 162 HE2 -0.13 -0.02 0.02 -0.04 7.38 7.21 1mm5A19 PHE 162 HZ 0.01 -0.13 -0.03 -0.04 7.32 7.14 1mm5A19 LEU 163 H -0.64 0.25 0.20 -0.55 8.37 7.63 1mm5A19 LEU 163 HA -0.19 0.09 0.82 -0.75 4.35 4.31 1mm5A19 LEU 163 HB2 -0.09 -0.02 -0.03 -0.04 1.64 1.46 1mm5A19 LEU 163 HB3 -0.11 -0.01 -0.04 -0.04 1.64 1.44 1mm5A19 LEU 163 HG 0.03 0.02 0.14 -0.04 1.64 1.80 1mm5A19 LEU 163 HD13 0.09 0.04 -0.21 -0.04 0.93 0.80 1mm5A19 LEU 163 HD23 0.02 0.01 0.00 -0.04 0.89 0.89 1mm5A19 GLU 164 H -0.20 0.10 0.11 -0.55 8.60 8.07 1mm5A19 GLU 164 HA -0.12 0.02 0.32 -0.75 4.29 3.75 1mm5A19 GLU 164 HB2 -0.12 -0.03 -0.27 -0.04 2.09 1.63 1mm5A19 GLU 164 HB3 -0.12 0.12 0.11 -0.04 1.99 2.05 1mm5A19 GLU 164 HG2 -0.02 -0.06 0.11 -0.04 2.34 2.33 1mm5A19 GLU 164 HG3 -0.05 0.02 0.12 -0.04 2.34 2.39 1mm5A19 HIS 165 H -0.02 0.04 0.10 -0.55 8.41 7.99 1mm5A19 HIS 165 HA -0.03 -0.06 0.40 -0.75 4.63 4.19 1mm5A19 HIS 165 HB2 -0.11 0.03 -0.30 -0.04 3.26 2.84 1mm5A19 HIS 165 HB3 0.15 0.06 0.11 -0.04 3.20 3.48 1mm5A19 HIS 165 HD2 -0.03 -0.05 -0.14 -0.04 6.97 6.70 1mm5A19 HIS 165 HE1 -0.04 -0.00 -0.00 -0.04 7.75 7.66 1mm5A19 HIS 166 H -0.14 0.11 0.08 -0.55 8.41 7.92 1mm5A19 HIS 166 HA -0.02 0.20 0.87 -0.75 4.63 4.92 1mm5A19 HIS 166 HB2 -0.08 -0.06 0.04 -0.04 3.26 3.12 1mm5A19 HIS 166 HB3 -0.07 -0.00 0.13 -0.04 3.20 3.21 1mm5A19 HIS 166 HD2 -0.05 -0.02 -0.06 -0.04 6.97 6.79 1mm5A19 HIS 166 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 1mm5A19 HIS 167 H -0.00 0.22 0.09 -0.55 8.41 8.17 1mm5A19 HIS 167 HA 0.11 0.24 0.83 -0.75 4.63 5.05 1mm5A19 HIS 167 HB2 0.05 0.12 -0.03 -0.04 3.26 3.36 1mm5A19 HIS 167 HB3 -0.08 -0.18 0.04 -0.04 3.20 2.93 1mm5A19 HIS 167 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 1mm5A19 HIS 167 HE1 0.01 0.06 -0.01 -0.04 7.75 7.76 1mm5A19 HIS 168 H -0.06 0.09 0.08 -0.55 8.41 7.97 1mm5A19 HIS 168 HA -0.04 0.23 0.67 -0.75 4.63 4.73 1mm5A19 HIS 168 HB2 0.01 0.04 0.17 -0.04 3.26 3.44 1mm5A19 HIS 168 HB3 0.07 0.07 -0.16 -0.04 3.20 3.13 1mm5A19 HIS 168 HD2 0.26 -0.04 -0.03 -0.04 6.97 7.12 1mm5A19 HIS 168 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1mm5A19 HIS 169 H -0.31 -0.07 -0.02 -0.55 8.41 7.46 1mm5A19 HIS 169 HA -0.26 0.17 0.45 -0.75 4.63 4.24 1mm5A19 HIS 169 HB2 -0.61 0.11 -0.29 -0.04 3.26 2.44 1mm5A19 HIS 169 HB3 -0.58 -0.08 -0.06 -0.04 3.20 2.44 1mm5A19 HIS 169 HD2 -0.24 -0.02 -0.19 -0.04 6.97 6.47 1mm5A19 HIS 169 HE1 -0.10 0.00 -0.00 -0.04 7.75 7.61 1mm5A19 HIS 170 H -0.41 -0.08 0.04 -0.55 8.41 7.42 1mm5A19 HIS 170 HA -0.24 0.30 0.57 -0.75 4.63 4.50 1mm5A19 HIS 170 HB2 -0.21 0.00 -0.01 -0.04 3.26 3.00 1mm5A19 HIS 170 HB3 -0.12 -0.01 0.05 -0.04 3.20 3.07 1mm5A19 HIS 170 HD2 -0.16 0.06 0.00 -0.04 6.97 6.82 1mm5A19 HIS 170 HE1 -0.30 0.01 -0.02 -0.04 7.75 7.39