============================================================================= 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 -14.006 -11.095 29.393 -99.200 -91.000 TRP6 6 1.020 -14.255 -13.082 30.640 -99.200 -91.000 PHE 10 1.000 -13.867 -16.696 23.370 -99.200 -91.000 TRP 18 1.040 -16.021 -17.024 8.020 -99.200 -91.000 TRP6 18 1.020 -17.598 -15.374 7.422 -99.200 -91.000 HIS 23 0.900 -0.188 -10.086 5.647 -99.200 -91.000 TYR 24 0.840 2.601 -5.484 13.292 -99.200 -91.000 TYR 27 0.840 4.530 -0.250 5.484 -99.200 -91.000 TRP 33 1.040 17.460 15.060 -4.903 -99.200 -91.000 TRP6 33 1.020 17.936 13.278 -6.375 -99.200 -91.000 HIS 34 0.900 16.705 18.767 3.035 -99.200 -91.000 PHE 37 1.000 16.367 26.103 -10.758 -99.200 -91.000 TYR 39 0.840 14.494 31.482 -1.635 -99.200 -91.000 TYR 47 0.840 10.480 26.027 11.455 -99.200 -91.000 TRP 52 1.040 15.536 9.911 9.326 -99.200 -91.000 TRP6 52 1.020 17.358 11.095 10.245 -99.200 -91.000 PHE 56 1.000 1.448 -0.870 13.710 -99.200 -91.000 TRP 61 1.040 -1.523 -11.329 -0.596 -99.200 -91.000 TRP6 61 1.020 -0.855 -13.231 0.630 -99.200 -91.000 TRP 67 1.040 -0.105 -9.380 -3.563 -99.200 -91.000 TRP6 67 1.020 1.683 -9.570 -2.036 -99.200 -91.000 HIS 68 0.900 -6.781 -5.393 -2.098 -99.200 -91.000 TYR 71 0.840 -0.126 3.629 2.793 -99.200 -91.000 PHE 75 1.000 6.589 10.678 7.912 -99.200 -91.000 TRP 79 1.040 7.537 23.093 17.463 -99.200 -91.000 TRP6 79 1.020 5.641 24.361 18.064 -99.200 -91.000 TRP 82 1.040 2.977 9.936 18.422 -99.200 -91.000 TRP6 82 1.020 4.321 9.124 20.183 -99.200 -91.000 TYR 88 0.840 -6.999 -1.217 1.397 -99.200 -91.000 TRP 90 1.040 -7.009 -0.779 -4.642 -99.200 -91.000 TRP6 90 1.020 -7.929 1.389 -4.507 -99.200 -91.000 TRP 94 1.040 2.539 -7.331 -13.769 -99.200 -91.000 TRP6 94 1.020 2.074 -9.132 -15.221 -99.200 -91.000 PHE 102 1.000 14.620 -6.895 -8.770 -99.200 -91.000 HIS 103 0.900 7.868 -10.989 -4.730 -99.200 -91.000 PHE 108 1.000 -2.360 6.489 -9.495 -99.200 -91.000 TRP 118 1.040 -13.265 23.465 14.759 -99.200 -91.000 TRP6 118 1.020 -15.035 23.822 13.240 -99.200 -91.000 TYR 120 0.840 -12.831 12.757 15.117 -99.200 -91.000 TYR 134 0.840 17.804 -7.379 -3.980 -99.200 -91.000 PHE 139 1.000 14.893 2.096 -2.642 -99.200 -91.000 TYR 143 0.840 7.703 8.728 -9.560 -99.200 -91.000 TYR 148 0.840 5.931 20.172 -15.563 -99.200 -91.000 TYR 154 0.840 11.394 12.023 -9.039 -99.200 -91.000 PHE 155 1.000 10.100 12.723 0.580 -99.200 -91.000 TRP 157 1.040 9.019 6.885 1.893 -99.200 -91.000 TRP6 157 1.020 9.400 7.584 4.113 -99.200 -91.000 PHE 160 1.000 11.108 -3.809 7.950 -99.200 -91.000 PHE 162 1.000 11.071 -9.809 10.714 -99.200 -91.000 HIS 165 0.900 6.437 -8.206 17.447 -99.200 -91.000 HIS 166 0.900 11.728 -10.928 15.871 -99.200 -91.000 HIS 167 0.900 15.053 -10.159 21.560 -99.200 -91.000 HIS 168 0.900 8.217 -11.883 25.358 -99.200 -91.000 HIS 169 0.900 11.225 -2.948 25.709 -99.200 -91.000 HIS 170 0.900 8.456 -8.191 30.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A12 MET 1 HA -0.01 -0.04 0.13 -0.75 4.52 3.84 1mm5A12 MET 1 HB2 -0.05 0.03 0.03 -0.04 2.15 2.11 1mm5A12 MET 1 HB3 -0.12 0.08 -0.00 -0.04 2.03 1.95 1mm5A12 MET 1 HG2 0.14 0.04 -0.05 -0.04 2.63 2.72 1mm5A12 MET 1 HG3 0.04 -0.14 0.06 -0.04 2.56 2.48 1mm5A12 MET 1 HE3 0.16 0.01 -0.03 -0.04 2.10 2.21 1mm5A12 ASN 2 H -0.00 0.06 0.08 -0.55 8.53 8.12 1mm5A12 ASN 2 HA -0.04 0.33 0.92 -0.75 4.76 5.21 1mm5A12 ASN 2 HB2 0.01 0.01 0.06 -0.04 2.88 2.92 1mm5A12 ASN 2 HB3 0.01 -0.26 0.16 -0.04 2.79 2.66 1mm5A12 ASN 2 HD21 -0.00 -0.04 -0.13 -0.04 7.03 6.82 1mm5A12 ASN 2 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.69 1mm5A12 ALA 3 H -0.01 0.17 0.18 -0.55 8.40 8.20 1mm5A12 ALA 3 HA -0.00 0.22 0.57 -0.75 4.34 4.38 1mm5A12 ALA 3 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1mm5A12 ASP 4 H 0.03 0.14 0.12 -0.55 8.40 8.14 1mm5A12 ASP 4 HA 0.07 0.15 0.52 -0.75 4.63 4.61 1mm5A12 ASP 4 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 1mm5A12 ASP 4 HB3 0.03 0.07 0.12 -0.04 2.70 2.87 1mm5A12 GLU 5 H 0.06 0.01 -0.38 -0.55 8.60 7.74 1mm5A12 GLU 5 HA 0.06 0.10 0.31 -0.75 4.29 4.00 1mm5A12 GLU 5 HB2 0.06 -0.14 0.02 -0.04 2.09 1.99 1mm5A12 GLU 5 HB3 0.10 0.12 -0.06 -0.04 1.99 2.11 1mm5A12 GLU 5 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 1mm5A12 GLU 5 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1mm5A12 TRP 6 H 0.25 0.25 -0.59 -0.55 7.97 7.33 1mm5A12 TRP 6 HA -0.05 0.12 0.53 -0.75 4.62 4.46 1mm5A12 TRP 6 HB2 -0.01 0.14 0.13 -0.04 3.23 3.46 1mm5A12 TRP 6 HB3 0.01 0.02 -0.03 -0.04 3.23 3.19 1mm5A12 TRP 6 HD1 -0.05 -0.03 -0.05 -0.04 7.22 7.06 1mm5A12 TRP 6 HE1 -0.04 0.01 0.00 -0.04 10.20 10.13 1mm5A12 TRP 6 HE3 0.03 -0.00 -0.02 -0.04 7.59 7.56 1mm5A12 TRP 6 HZ2 -0.02 0.00 -0.00 -0.04 7.44 7.39 1mm5A12 TRP 6 HZ3 0.03 -0.01 -0.01 -0.04 7.13 7.11 1mm5A12 TRP 6 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 1mm5A12 MET 7 H 0.18 0.17 -0.19 -0.55 8.47 8.09 1mm5A12 MET 7 HA 0.19 0.12 0.59 -0.75 4.52 4.67 1mm5A12 MET 7 HB2 0.10 -0.01 0.24 -0.04 2.15 2.45 1mm5A12 MET 7 HB3 0.08 -0.01 0.00 -0.04 2.03 2.07 1mm5A12 MET 7 HG2 0.16 0.02 0.04 -0.04 2.63 2.80 1mm5A12 MET 7 HG3 0.14 0.05 0.04 -0.04 2.56 2.74 1mm5A12 MET 7 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 1mm5A12 THR 8 H 0.06 0.86 0.08 -0.55 8.28 8.73 1mm5A12 THR 8 HA 0.02 0.01 0.38 -0.75 4.39 4.05 1mm5A12 THR 8 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1mm5A12 THR 8 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 1mm5A12 THR 9 H -0.05 0.23 -0.70 -0.55 8.28 7.21 1mm5A12 THR 9 HA -0.10 0.04 0.36 -0.75 4.39 3.93 1mm5A12 THR 9 HB -0.43 0.18 0.04 -0.04 4.32 4.07 1mm5A12 THR 9 HG23 -0.31 -0.02 0.01 -0.04 1.22 0.86 1mm5A12 PHE 10 H -0.03 0.45 -0.32 -0.55 8.34 7.88 1mm5A12 PHE 10 HA -0.09 0.08 0.55 -0.75 4.62 4.40 1mm5A12 PHE 10 HB2 -0.08 0.23 0.20 -0.04 3.15 3.46 1mm5A12 PHE 10 HB3 -0.08 -0.05 0.02 -0.04 3.06 2.90 1mm5A12 PHE 10 HD2 -0.11 -0.01 0.10 -0.04 7.28 7.22 1mm5A12 PHE 10 HE2 -0.17 -0.01 0.01 -0.04 7.38 7.18 1mm5A12 PHE 10 HZ -0.18 -0.01 0.01 -0.04 7.32 7.10 1mm5A12 ARG 11 H 0.05 0.30 -0.20 -0.55 8.46 8.06 1mm5A12 ARG 11 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1mm5A12 ARG 11 HB2 -0.00 0.21 0.22 -0.04 1.90 2.28 1mm5A12 ARG 11 HB3 -0.03 0.00 -0.03 -0.04 1.80 1.71 1mm5A12 ARG 11 HG2 -0.05 0.00 0.03 -0.04 1.67 1.60 1mm5A12 ARG 11 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 1mm5A12 ARG 11 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.10 1mm5A12 ARG 11 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.20 1mm5A12 GLU 12 H -0.02 0.38 -0.32 -0.55 8.60 8.09 1mm5A12 GLU 12 HA -0.01 0.05 0.36 -0.75 4.29 3.92 1mm5A12 GLU 12 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 1mm5A12 GLU 12 HB3 -0.05 0.12 0.03 -0.04 1.99 2.05 1mm5A12 GLU 12 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.23 1mm5A12 GLU 12 HG3 -0.02 -0.01 0.07 -0.04 2.34 2.34 1mm5A12 ASN 13 H 0.01 0.27 -0.45 -0.55 8.53 7.81 1mm5A12 ASN 13 HA 0.00 0.09 0.54 -0.75 4.76 4.64 1mm5A12 ASN 13 HB2 0.04 0.05 0.19 -0.04 2.88 3.12 1mm5A12 ASN 13 HB3 0.07 0.01 0.14 -0.04 2.79 2.96 1mm5A12 ASN 13 HD21 0.10 -0.00 0.03 -0.04 7.03 7.12 1mm5A12 ASN 13 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 1mm5A12 ILE 14 H 0.01 0.47 0.09 -0.55 8.25 8.27 1mm5A12 ILE 14 HA -0.02 0.03 0.40 -0.75 4.18 3.84 1mm5A12 ILE 14 HB -0.18 -0.01 0.02 -0.04 1.89 1.69 1mm5A12 ILE 14 HG12 -0.04 0.14 0.15 -0.04 1.49 1.70 1mm5A12 ILE 14 HG13 -0.10 0.18 0.12 -0.04 1.21 1.37 1mm5A12 ILE 14 HG23 -0.07 -0.01 0.04 -0.04 0.93 0.85 1mm5A12 ILE 14 HD13 -0.15 -0.02 -0.02 -0.04 0.88 0.64 1mm5A12 ALA 15 H -0.02 0.50 -0.36 -0.55 8.40 7.98 1mm5A12 ALA 15 HA 0.06 0.02 0.45 -0.75 4.34 4.12 1mm5A12 ALA 15 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1mm5A12 GLN 16 H 0.03 0.28 -0.40 -0.55 8.47 7.84 1mm5A12 GLN 16 HA 0.03 0.02 0.39 -0.75 4.36 4.05 1mm5A12 GLN 16 HB2 0.00 0.21 0.26 -0.04 2.15 2.58 1mm5A12 GLN 16 HB3 0.02 -0.00 0.24 -0.04 2.02 2.24 1mm5A12 GLN 16 HG2 -0.02 0.06 0.00 -0.04 2.40 2.41 1mm5A12 GLN 16 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.30 1mm5A12 GLN 16 HE21 0.00 0.11 -0.36 -0.04 6.97 6.68 1mm5A12 GLN 16 HE22 0.01 -0.09 -0.15 -0.04 7.69 7.42 1mm5A12 THR 17 H 0.06 0.40 -0.01 -0.55 8.28 8.18 1mm5A12 THR 17 HA 0.06 0.04 0.36 -0.75 4.39 4.10 1mm5A12 THR 17 HB 0.08 -0.03 0.05 -0.04 4.32 4.37 1mm5A12 THR 17 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1mm5A12 TRP 18 H 0.25 0.18 -0.63 -0.55 7.97 7.23 1mm5A12 TRP 18 HA -0.00 -0.04 0.39 -0.75 4.62 4.22 1mm5A12 TRP 18 HB2 -0.01 0.25 0.23 -0.04 3.23 3.65 1mm5A12 TRP 18 HB3 -0.01 0.03 0.09 -0.04 3.23 3.30 1mm5A12 TRP 18 HD1 -0.00 -0.00 0.03 -0.04 7.22 7.20 1mm5A12 TRP 18 HE1 -0.00 -0.05 0.01 -0.04 10.20 10.12 1mm5A12 TRP 18 HE3 -0.01 0.07 -0.01 -0.04 7.59 7.60 1mm5A12 TRP 18 HZ2 -0.00 -0.03 -0.00 -0.04 7.44 7.36 1mm5A12 TRP 18 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1mm5A12 TRP 18 HH2 -0.00 -0.04 -0.01 -0.04 7.19 7.10 1mm5A12 GLN 19 H 0.20 0.49 -0.15 -0.55 8.47 8.47 1mm5A12 GLN 19 HA -0.02 0.06 0.45 -0.75 4.36 4.09 1mm5A12 GLN 19 HB2 -0.22 0.08 -0.25 -0.04 2.15 1.72 1mm5A12 GLN 19 HB3 -0.03 -0.06 0.15 -0.04 2.02 2.04 1mm5A12 GLN 19 HG2 -0.09 -0.09 0.05 -0.04 2.40 2.23 1mm5A12 GLN 19 HG3 -0.05 -0.01 -0.01 -0.04 2.39 2.28 1mm5A12 GLN 19 HE21 -0.05 0.03 0.08 -0.04 6.97 6.99 1mm5A12 GLN 19 HE22 -0.06 -0.06 0.08 -0.04 7.69 7.61 1mm5A12 GLN 20 H -0.00 0.38 0.16 -0.55 8.47 8.45 1mm5A12 GLN 20 HA -0.06 0.05 0.73 -0.75 4.36 4.34 1mm5A12 GLN 20 HB2 0.02 0.06 -0.18 -0.04 2.15 2.02 1mm5A12 GLN 20 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.06 1mm5A12 GLN 20 HG2 -0.07 0.03 0.08 -0.04 2.40 2.40 1mm5A12 GLN 20 HG3 -0.04 -0.00 0.16 -0.04 2.39 2.47 1mm5A12 GLN 20 HE21 -0.04 0.07 0.01 -0.04 6.97 6.96 1mm5A12 GLN 20 HE22 -0.02 -0.06 -0.00 -0.04 7.69 7.57 1mm5A12 PRO 21 HA -0.21 0.06 0.47 -0.51 4.44 4.25 1mm5A12 PRO 21 HB2 -0.85 -0.15 0.20 -0.04 2.28 1.43 1mm5A12 PRO 21 HB3 -0.35 0.07 0.22 -0.04 2.02 1.93 1mm5A12 PRO 21 HG2 -0.28 -0.01 0.09 -0.04 2.03 1.79 1mm5A12 PRO 21 HG3 -0.26 0.20 0.19 -0.04 2.03 2.12 1mm5A12 PRO 21 HD2 -0.12 0.10 0.27 -0.04 3.68 3.88 1mm5A12 PRO 21 HD3 -0.15 0.12 0.21 -0.04 3.65 3.80 1mm5A12 GLU 22 H -0.23 0.06 0.17 -0.55 8.60 8.05 1mm5A12 GLU 22 HA -0.12 0.17 0.58 -0.75 4.29 4.17 1mm5A12 GLU 22 HB2 -0.04 0.13 -0.25 -0.04 2.09 1.89 1mm5A12 GLU 22 HB3 -0.00 -0.05 0.10 -0.04 1.99 2.00 1mm5A12 GLU 22 HG2 -0.00 -0.08 0.17 -0.04 2.34 2.39 1mm5A12 GLU 22 HG3 -0.03 0.08 0.11 -0.04 2.34 2.46 1mm5A12 HIS 23 H -0.70 0.11 0.18 -0.55 8.41 7.45 1mm5A12 HIS 23 HA 0.03 0.17 1.03 -0.75 4.63 5.10 1mm5A12 HIS 23 HB2 0.00 0.03 -0.10 -0.04 3.26 3.16 1mm5A12 HIS 23 HB3 -0.02 0.03 -0.03 -0.04 3.20 3.14 1mm5A12 HIS 23 HD2 -0.12 0.03 -0.08 -0.04 6.97 6.76 1mm5A12 HIS 23 HE1 -0.78 0.07 -0.02 -0.04 7.75 6.98 1mm5A12 TYR 24 H 0.22 0.43 0.22 -0.55 8.29 8.60 1mm5A12 TYR 24 HA -0.02 0.19 1.00 -0.75 4.56 4.97 1mm5A12 TYR 24 HB2 0.01 -0.03 0.08 -0.04 3.06 3.08 1mm5A12 TYR 24 HB3 0.01 0.04 0.19 -0.04 2.98 3.17 1mm5A12 TYR 24 HD2 -0.10 -0.00 -0.14 -0.04 7.15 6.87 1mm5A12 TYR 24 HE2 -0.40 -0.02 -0.06 -0.04 6.85 6.34 1mm5A12 ASP 25 H -0.17 0.47 0.26 -0.55 8.40 8.41 1mm5A12 ASP 25 HA -0.13 0.07 0.81 -0.75 4.63 4.63 1mm5A12 ASP 25 HB2 -0.11 0.06 0.01 -0.04 2.71 2.62 1mm5A12 ASP 25 HB3 -0.10 0.05 -0.13 -0.04 2.70 2.48 1mm5A12 LEU 26 H -0.60 0.49 0.37 -0.55 8.37 8.09 1mm5A12 LEU 26 HA -0.50 0.27 1.15 -0.75 4.35 4.52 1mm5A12 LEU 26 HB2 -1.93 0.05 0.17 -0.04 1.64 -0.11 1mm5A12 LEU 26 HB3 -0.40 0.01 0.07 -0.04 1.64 1.28 1mm5A12 LEU 26 HG -0.04 0.00 -0.10 -0.04 1.64 1.46 1mm5A12 LEU 26 HD13 -0.14 0.02 -0.05 -0.04 0.93 0.72 1mm5A12 LEU 26 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1mm5A12 TYR 27 H -0.17 0.57 0.34 -0.55 8.29 8.48 1mm5A12 TYR 27 HA 0.12 0.28 1.05 -0.75 4.56 5.26 1mm5A12 TYR 27 HB2 -0.05 -0.11 -0.02 -0.04 3.06 2.84 1mm5A12 TYR 27 HB3 -0.02 0.05 -0.05 -0.04 2.98 2.92 1mm5A12 TYR 27 HD2 -0.04 0.07 -0.24 -0.04 7.15 6.90 1mm5A12 TYR 27 HE2 -0.01 -0.10 -0.27 -0.04 6.85 6.44 1mm5A12 ILE 28 H 0.40 0.64 0.31 -0.55 8.25 9.05 1mm5A12 ILE 28 HA 0.28 0.21 0.97 -0.75 4.18 4.90 1mm5A12 ILE 28 HB 0.14 0.09 0.15 -0.04 1.89 2.24 1mm5A12 ILE 28 HG12 0.30 -0.04 -0.09 -0.04 1.49 1.61 1mm5A12 ILE 28 HG13 0.21 -0.07 0.04 -0.04 1.21 1.35 1mm5A12 ILE 28 HG23 0.27 0.02 -0.10 -0.04 0.93 1.08 1mm5A12 ILE 28 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76 1mm5A12 PRO 29 HA -0.05 0.07 0.48 -0.51 4.44 4.43 1mm5A12 PRO 29 HB2 0.12 0.07 -0.07 -0.04 2.28 2.36 1mm5A12 PRO 29 HB3 0.12 0.01 0.02 -0.04 2.02 2.13 1mm5A12 PRO 29 HG2 0.22 0.05 0.11 -0.04 2.03 2.38 1mm5A12 PRO 29 HG3 0.45 -0.20 0.18 -0.04 2.03 2.43 1mm5A12 PRO 29 HD2 0.18 0.10 0.35 -0.04 3.68 4.27 1mm5A12 PRO 29 HD3 0.36 0.25 0.18 -0.04 3.65 4.40 1mm5A12 ALA 30 H -0.37 0.18 0.05 -0.55 8.40 7.71 1mm5A12 ALA 30 HA -0.04 0.22 0.86 -0.75 4.34 4.63 1mm5A12 ALA 30 HB3 -0.18 -0.02 -0.06 -0.04 1.41 1.11 1mm5A12 ILE 31 H -0.27 0.18 0.12 -0.55 8.25 7.73 1mm5A12 ILE 31 HA -0.19 0.18 0.77 -0.75 4.18 4.18 1mm5A12 ILE 31 HB -0.05 0.08 -0.16 -0.04 1.89 1.72 1mm5A12 ILE 31 HG12 -0.17 -0.02 -0.06 -0.04 1.49 1.20 1mm5A12 ILE 31 HG13 -0.23 0.04 -0.16 -0.04 1.21 0.81 1mm5A12 ILE 31 HG23 0.07 -0.02 -0.05 -0.04 0.93 0.88 1mm5A12 ILE 31 HD13 -0.20 0.00 0.10 -0.04 0.88 0.74 1mm5A12 THR 32 H -0.31 0.28 0.20 -0.55 8.28 7.89 1mm5A12 THR 32 HA -0.43 0.09 0.90 -0.75 4.39 4.20 1mm5A12 THR 32 HB -0.96 0.08 0.09 -0.04 4.32 3.50 1mm5A12 THR 32 HG23 -0.90 0.07 -0.15 -0.04 1.22 0.19 1mm5A12 TRP 33 H -0.09 0.28 0.24 -0.55 7.97 7.86 1mm5A12 TRP 33 HA -0.09 0.11 0.83 -0.75 4.62 4.73 1mm5A12 TRP 33 HB2 -0.05 -0.01 0.16 -0.04 3.23 3.29 1mm5A12 TRP 33 HB3 0.02 0.01 0.06 -0.04 3.23 3.27 1mm5A12 TRP 33 HD1 0.01 0.23 -0.04 -0.04 7.22 7.37 1mm5A12 TRP 33 HE1 -0.01 0.00 0.03 -0.04 10.20 10.19 1mm5A12 TRP 33 HE3 -0.09 -0.03 -0.05 -0.04 7.59 7.38 1mm5A12 TRP 33 HZ2 -0.04 -0.00 0.01 -0.04 7.44 7.36 1mm5A12 TRP 33 HZ3 -0.15 -0.01 -0.05 -0.04 7.13 6.88 1mm5A12 TRP 33 HH2 -0.09 -0.01 -0.02 -0.04 7.19 7.03 1mm5A12 HIS 34 H 0.16 0.18 0.20 -0.55 8.41 8.40 1mm5A12 HIS 34 HA 0.08 0.10 0.92 -0.75 4.63 4.98 1mm5A12 HIS 34 HB2 -0.06 0.03 0.12 -0.04 3.26 3.30 1mm5A12 HIS 34 HB3 0.01 -0.02 0.10 -0.04 3.20 3.25 1mm5A12 HIS 34 HD2 0.01 0.05 0.02 -0.04 6.97 7.00 1mm5A12 HIS 34 HE1 -0.02 -0.03 0.08 -0.04 7.75 7.73 1mm5A12 ALA 35 H 0.06 0.13 0.12 -0.55 8.40 8.16 1mm5A12 ALA 35 HA 0.01 -0.01 0.33 -0.75 4.34 3.92 1mm5A12 ALA 35 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.33 1mm5A12 ARG 36 H 0.04 -0.10 0.13 -0.55 8.46 7.98 1mm5A12 ARG 36 HA 0.08 0.19 0.56 -0.75 4.34 4.42 1mm5A12 ARG 36 HB2 -0.02 0.05 -0.37 -0.04 1.90 1.52 1mm5A12 ARG 36 HB3 0.04 -0.04 -0.03 -0.04 1.80 1.72 1mm5A12 ARG 36 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1mm5A12 ARG 36 HG3 -0.25 0.05 0.08 -0.04 1.67 1.51 1mm5A12 ARG 36 HD2 -0.18 0.06 -0.01 -0.04 3.22 3.05 1mm5A12 ARG 36 HD3 -0.07 -0.03 -0.06 -0.04 3.22 3.02 1mm5A12 PHE 37 H 0.12 0.04 0.08 -0.55 8.34 8.03 1mm5A12 PHE 37 HA -0.00 0.24 0.73 -0.75 4.62 4.83 1mm5A12 PHE 37 HB2 -0.01 0.01 -0.17 -0.04 3.15 2.94 1mm5A12 PHE 37 HB3 0.01 -0.01 0.19 -0.04 3.06 3.20 1mm5A12 PHE 37 HD2 0.01 0.07 0.09 -0.04 7.28 7.41 1mm5A12 PHE 37 HE2 0.02 -0.00 0.02 -0.04 7.38 7.37 1mm5A12 PHE 37 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 1mm5A12 ALA 38 H -0.06 0.11 0.02 -0.55 8.40 7.92 1mm5A12 ALA 38 HA -0.11 0.20 0.85 -0.75 4.34 4.53 1mm5A12 ALA 38 HB3 -0.23 0.02 0.01 -0.04 1.41 1.16 1mm5A12 TYR 39 H -0.22 0.15 0.12 -0.55 8.29 7.78 1mm5A12 TYR 39 HA -0.10 0.08 0.37 -0.75 4.56 4.16 1mm5A12 TYR 39 HB2 -0.03 0.02 0.07 -0.04 3.06 3.07 1mm5A12 TYR 39 HB3 -0.04 0.04 0.12 -0.04 2.98 3.06 1mm5A12 TYR 39 HD2 -0.01 0.01 0.12 -0.04 7.15 7.23 1mm5A12 TYR 39 HE2 0.01 0.03 0.04 -0.04 6.85 6.89 1mm5A12 ASP 40 H -0.06 0.35 0.41 -0.55 8.40 8.56 1mm5A12 ASP 40 HA -0.01 0.06 0.89 -0.75 4.63 4.82 1mm5A12 ASP 40 HB2 -0.09 0.07 -0.12 -0.04 2.71 2.53 1mm5A12 ASP 40 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.65 1mm5A12 LYS 41 H 0.01 -0.04 0.03 -0.55 8.42 7.86 1mm5A12 LYS 41 HA -0.00 0.22 0.70 -0.75 4.32 4.47 1mm5A12 LYS 41 HB2 0.02 -0.06 -0.06 -0.04 1.87 1.72 1mm5A12 LYS 41 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 1mm5A12 LYS 41 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1mm5A12 LYS 41 HG3 0.00 0.24 -0.20 -0.04 1.46 1.46 1mm5A12 LYS 41 HD2 0.01 0.02 -0.07 -0.04 1.69 1.60 1mm5A12 LYS 41 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 1mm5A12 LYS 41 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1mm5A12 LYS 41 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1mm5A12 GLU 42 H 0.01 0.16 0.01 -0.55 8.60 8.23 1mm5A12 GLU 42 HA 0.01 0.26 0.90 -0.75 4.29 4.70 1mm5A12 GLU 42 HB2 0.01 0.06 0.20 -0.04 2.09 2.32 1mm5A12 GLU 42 HB3 0.01 0.03 -0.01 -0.04 1.99 1.97 1mm5A12 GLU 42 HG2 0.02 -0.06 -0.05 -0.04 2.34 2.20 1mm5A12 GLU 42 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1mm5A12 LYS 43 H 0.01 0.03 -0.27 -0.55 8.42 7.63 1mm5A12 LYS 43 HA 0.01 -0.06 0.37 -0.75 4.32 3.88 1mm5A12 LYS 43 HB2 0.01 -0.02 -0.24 -0.04 1.87 1.58 1mm5A12 LYS 43 HB3 0.01 0.18 0.29 -0.04 1.79 2.22 1mm5A12 LYS 43 HG2 0.01 -0.09 -0.01 -0.04 1.46 1.33 1mm5A12 LYS 43 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1mm5A12 LYS 43 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1mm5A12 LYS 43 HD3 0.01 0.04 0.02 -0.04 1.68 1.72 1mm5A12 LYS 43 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 1mm5A12 LYS 43 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1mm5A12 THR 44 H 0.02 0.07 0.05 -0.55 8.28 7.87 1mm5A12 THR 44 HA 0.03 0.31 0.81 -0.75 4.39 4.79 1mm5A12 THR 44 HB 0.07 0.04 0.16 -0.04 4.32 4.54 1mm5A12 THR 44 HG23 0.04 0.02 -0.33 -0.04 1.22 0.91 1mm5A12 ASP 45 H 0.02 0.08 -0.10 -0.55 8.40 7.85 1mm5A12 ASP 45 HA 0.04 0.12 0.73 -0.75 4.63 4.77 1mm5A12 ASP 45 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 1mm5A12 ASP 45 HB3 0.04 0.09 -0.15 -0.04 2.70 2.63 1mm5A12 ARG 46 H 0.07 0.08 0.17 -0.55 8.46 8.22 1mm5A12 ARG 46 HA 0.02 0.22 0.79 -0.75 4.34 4.61 1mm5A12 ARG 46 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 1mm5A12 ARG 46 HB3 0.08 -0.00 0.02 -0.04 1.80 1.86 1mm5A12 ARG 46 HG2 0.02 -0.01 -0.01 -0.04 1.67 1.63 1mm5A12 ARG 46 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 1mm5A12 ARG 46 HD2 0.03 0.03 -0.11 -0.04 3.22 3.12 1mm5A12 ARG 46 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 1mm5A12 TYR 47 H 0.16 0.01 0.12 -0.55 8.29 8.03 1mm5A12 TYR 47 HA 0.05 0.19 0.92 -0.75 4.56 4.97 1mm5A12 TYR 47 HB2 0.05 -0.06 0.07 -0.04 3.06 3.09 1mm5A12 TYR 47 HB3 0.05 0.01 0.03 -0.04 2.98 3.03 1mm5A12 TYR 47 HD2 0.08 0.09 -0.03 -0.04 7.15 7.25 1mm5A12 TYR 47 HE2 0.17 -0.01 0.01 -0.04 6.85 6.98 1mm5A12 ASN 48 H 0.15 0.18 0.11 -0.55 8.53 8.43 1mm5A12 ASN 48 HA 0.14 0.13 0.74 -0.75 4.76 5.01 1mm5A12 ASN 48 HB2 0.10 0.01 0.01 -0.04 2.88 2.96 1mm5A12 ASN 48 HB3 0.10 0.03 -0.01 -0.04 2.79 2.88 1mm5A12 ASN 48 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.98 1mm5A12 ASN 48 HD22 0.02 0.07 -0.14 -0.04 7.74 7.65 1mm5A12 GLU 49 H 0.16 0.22 0.15 -0.55 8.60 8.59 1mm5A12 GLU 49 HA 0.15 0.14 0.79 -0.75 4.29 4.61 1mm5A12 GLU 49 HB2 0.11 -0.01 -0.21 -0.04 2.09 1.94 1mm5A12 GLU 49 HB3 0.17 0.01 -0.05 -0.04 1.99 2.08 1mm5A12 GLU 49 HG2 0.11 0.01 -0.10 -0.04 2.34 2.33 1mm5A12 GLU 49 HG3 0.12 -0.01 0.06 -0.04 2.34 2.47 1mm5A12 ARG 50 H 0.10 0.18 0.01 -0.55 8.46 8.20 1mm5A12 ARG 50 HA -0.20 0.21 0.85 -0.75 4.34 4.45 1mm5A12 ARG 50 HB2 0.06 -0.03 0.05 -0.04 1.90 1.94 1mm5A12 ARG 50 HB3 -0.27 0.07 -0.03 -0.04 1.80 1.53 1mm5A12 ARG 50 HG2 -0.17 0.09 -0.05 -0.04 1.67 1.50 1mm5A12 ARG 50 HG3 0.02 -0.12 -0.45 -0.04 1.67 1.08 1mm5A12 ARG 50 HD2 0.12 -0.01 -0.08 -0.04 3.22 3.21 1mm5A12 ARG 50 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.13 1mm5A12 PRO 51 HA 0.27 0.05 0.45 -0.51 4.44 4.70 1mm5A12 PRO 51 HB2 0.19 0.03 -0.07 -0.04 2.28 2.40 1mm5A12 PRO 51 HB3 0.32 0.02 0.04 -0.04 2.02 2.35 1mm5A12 PRO 51 HG2 -0.35 0.03 0.06 -0.04 2.03 1.73 1mm5A12 PRO 51 HG3 -0.03 0.04 0.00 -0.04 2.03 1.99 1mm5A12 PRO 51 HD2 -0.37 0.12 0.16 -0.04 3.68 3.56 1mm5A12 PRO 51 HD3 0.00 0.09 -0.07 -0.04 3.65 3.64 1mm5A12 TRP 52 H 0.42 0.25 0.26 -0.55 7.97 8.36 1mm5A12 TRP 52 HA 0.09 0.03 0.42 -0.75 4.62 4.41 1mm5A12 TRP 52 HB2 0.08 0.05 -0.33 -0.04 3.23 2.99 1mm5A12 TRP 52 HB3 0.05 -0.03 -0.00 -0.04 3.23 3.21 1mm5A12 TRP 52 HD1 -0.00 -0.10 0.13 -0.04 7.22 7.21 1mm5A12 TRP 52 HE1 -0.06 -0.01 -0.02 -0.04 10.20 10.06 1mm5A12 TRP 52 HE3 0.04 -0.00 -0.12 -0.04 7.59 7.47 1mm5A12 TRP 52 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.33 1mm5A12 TRP 52 HZ3 0.01 -0.04 -0.05 -0.04 7.13 7.02 1mm5A12 TRP 52 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.07 1mm5A12 GLY 53 H 0.25 0.25 0.24 -0.55 8.43 8.62 1mm5A12 GLY 53 HA2 0.03 -0.02 0.38 -0.51 4.01 3.90 1mm5A12 GLY 53 HA3 -0.20 0.25 0.93 -0.51 4.01 4.47 1mm5A12 GLY 54 H -0.13 0.50 0.35 -0.55 8.43 8.60 1mm5A12 GLY 54 HA2 0.04 0.04 0.41 -0.51 4.01 3.99 1mm5A12 GLY 54 HA3 0.08 0.20 0.90 -0.51 4.01 4.67 1mm5A12 GLY 55 H 0.09 0.49 0.42 -0.55 8.43 8.88 1mm5A12 GLY 55 HA2 0.12 0.03 0.51 -0.51 4.01 4.16 1mm5A12 GLY 55 HA3 -0.01 0.07 0.62 -0.51 4.01 4.19 1mm5A12 PHE 56 H -0.31 0.18 0.34 -0.55 8.34 8.00 1mm5A12 PHE 56 HA -0.43 0.33 1.15 -0.75 4.62 4.91 1mm5A12 PHE 56 HB2 -0.62 0.02 0.15 -0.04 3.15 2.66 1mm5A12 PHE 56 HB3 0.04 -0.01 -0.05 -0.04 3.06 3.00 1mm5A12 PHE 56 HD2 -0.32 -0.02 -0.07 -0.04 7.28 6.83 1mm5A12 PHE 56 HE2 -0.07 -0.01 -0.03 -0.04 7.38 7.23 1mm5A12 PHE 56 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 1mm5A12 GLY 57 H -0.30 0.58 0.42 -0.55 8.43 8.58 1mm5A12 GLY 57 HA2 -0.20 0.01 0.61 -0.51 4.01 3.92 1mm5A12 GLY 57 HA3 0.08 0.09 0.42 -0.51 4.01 4.09 1mm5A12 LEU 58 H -0.09 0.23 0.16 -0.55 8.37 8.12 1mm5A12 LEU 58 HA -0.16 0.19 1.07 -0.75 4.35 4.70 1mm5A12 LEU 58 HB2 -0.13 -0.08 0.11 -0.04 1.64 1.50 1mm5A12 LEU 58 HB3 -0.16 0.08 0.04 -0.04 1.64 1.56 1mm5A12 LEU 58 HG -0.15 -0.01 -0.00 -0.04 1.64 1.44 1mm5A12 LEU 58 HD13 -0.35 0.05 0.12 -0.04 0.93 0.71 1mm5A12 LEU 58 HD23 -0.20 0.00 -0.20 -0.04 0.89 0.45 1mm5A12 SER 59 H -0.06 0.13 0.23 -0.55 8.46 8.22 1mm5A12 SER 59 HA -0.09 0.21 0.96 -0.75 4.49 4.82 1mm5A12 SER 59 HB2 0.07 -0.04 -0.12 -0.04 3.95 3.82 1mm5A12 SER 59 HB3 -0.18 -0.02 -0.05 -0.04 3.93 3.64 1mm5A12 ARG 60 H -0.19 0.39 0.31 -0.55 8.46 8.42 1mm5A12 ARG 60 HA -0.54 0.06 0.63 -0.75 4.34 3.73 1mm5A12 ARG 60 HB2 0.09 0.09 -0.07 -0.04 1.90 1.97 1mm5A12 ARG 60 HB3 0.11 -0.04 -0.00 -0.04 1.80 1.83 1mm5A12 ARG 60 HG2 -0.18 -0.01 0.21 -0.04 1.67 1.65 1mm5A12 ARG 60 HG3 -0.10 0.05 -0.15 -0.04 1.67 1.43 1mm5A12 ARG 60 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1mm5A12 ARG 60 HD3 -0.05 0.06 0.02 -0.04 3.22 3.20 1mm5A12 TRP 61 H -0.19 0.21 0.17 -0.55 7.97 7.61 1mm5A12 TRP 61 HA -0.34 0.41 1.17 -0.75 4.62 5.11 1mm5A12 TRP 61 HB2 -0.14 -0.03 0.09 -0.04 3.23 3.11 1mm5A12 TRP 61 HB3 -0.12 0.06 0.06 -0.04 3.23 3.18 1mm5A12 TRP 61 HD1 -2.06 0.24 -0.01 -0.04 7.22 5.35 1mm5A12 TRP 61 HE1 -3.09 -0.01 -0.11 -0.04 10.20 6.95 1mm5A12 TRP 61 HE3 -0.08 0.01 -0.02 -0.04 7.59 7.46 1mm5A12 TRP 61 HZ2 -0.37 -0.01 -0.08 -0.04 7.44 6.94 1mm5A12 TRP 61 HZ3 -0.02 0.01 -0.03 -0.04 7.13 7.05 1mm5A12 TRP 61 HH2 -0.07 -0.01 -0.05 -0.04 7.19 7.03 1mm5A12 ASP 62 H 0.05 0.65 0.28 -0.55 8.40 8.83 1mm5A12 ASP 62 HA 0.12 0.18 0.74 -0.75 4.63 4.92 1mm5A12 ASP 62 HB2 -0.12 0.06 0.03 -0.04 2.71 2.63 1mm5A12 ASP 62 HB3 0.03 -0.11 -0.02 -0.04 2.70 2.56 1mm5A12 GLU 63 H 0.07 0.20 0.19 -0.55 8.60 8.52 1mm5A12 GLU 63 HA 0.05 0.12 0.39 -0.75 4.29 4.10 1mm5A12 GLU 63 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1mm5A12 GLU 63 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1mm5A12 GLU 63 HG2 0.04 0.03 0.10 -0.04 2.34 2.47 1mm5A12 GLU 63 HG3 0.01 0.02 0.08 -0.04 2.34 2.42 1mm5A12 LYS 64 H 0.04 -0.03 -0.57 -0.55 8.42 7.30 1mm5A12 LYS 64 HA -0.00 0.20 0.66 -0.75 4.32 4.42 1mm5A12 LYS 64 HB2 0.01 -0.05 0.03 -0.04 1.87 1.81 1mm5A12 LYS 64 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1mm5A12 LYS 64 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 1mm5A12 LYS 64 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 1mm5A12 LYS 64 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 1mm5A12 LYS 64 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1mm5A12 LYS 64 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 1mm5A12 LYS 64 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1mm5A12 GLY 65 H 0.02 0.31 -0.61 -0.55 8.43 7.60 1mm5A12 GLY 65 HA2 0.02 0.04 0.32 -0.51 4.01 3.89 1mm5A12 GLY 65 HA3 -0.07 0.04 0.40 -0.51 4.01 3.87 1mm5A12 ASN 66 H 0.08 0.18 -0.02 -0.55 8.53 8.22 1mm5A12 ASN 66 HA 0.10 0.25 0.99 -0.75 4.76 5.34 1mm5A12 ASN 66 HB2 0.02 -0.07 -0.09 -0.04 2.88 2.70 1mm5A12 ASN 66 HB3 -0.15 -0.07 -0.06 -0.04 2.79 2.48 1mm5A12 ASN 66 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.90 1mm5A12 ASN 66 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 1mm5A12 TRP 67 H 0.27 0.37 0.26 -0.55 7.97 8.32 1mm5A12 TRP 67 HA 0.17 0.30 1.17 -0.75 4.62 5.51 1mm5A12 TRP 67 HB2 0.03 0.13 0.22 -0.04 3.23 3.57 1mm5A12 TRP 67 HB3 0.12 -0.02 0.08 -0.04 3.23 3.36 1mm5A12 TRP 67 HD1 -0.07 -0.07 -0.66 -0.04 7.22 6.38 1mm5A12 TRP 67 HE1 -0.74 -0.02 -0.07 -0.04 10.20 9.32 1mm5A12 TRP 67 HE3 0.14 0.01 -0.10 -0.04 7.59 7.59 1mm5A12 TRP 67 HZ2 -0.88 -0.01 -0.06 -0.04 7.44 6.45 1mm5A12 TRP 67 HZ3 0.13 -0.02 -0.11 -0.04 7.13 7.08 1mm5A12 TRP 67 HH2 0.06 -0.02 -0.08 -0.04 7.19 7.11 1mm5A12 HIS 68 H 0.10 0.33 0.18 -0.55 8.41 8.48 1mm5A12 HIS 68 HA -0.00 0.37 1.08 -0.75 4.63 5.33 1mm5A12 HIS 68 HB2 -0.11 0.02 0.02 -0.04 3.26 3.15 1mm5A12 HIS 68 HB3 0.37 -0.09 0.00 -0.04 3.20 3.44 1mm5A12 HIS 68 HD2 0.76 0.01 -0.11 -0.04 6.97 7.58 1mm5A12 HIS 68 HE1 0.12 -0.00 -0.28 -0.04 7.75 7.55 1mm5A12 GLY 69 H -0.71 0.45 0.36 -0.55 8.43 7.98 1mm5A12 GLY 69 HA2 -0.92 -0.04 0.36 -0.51 4.01 2.90 1mm5A12 GLY 69 HA3 -0.31 0.16 0.65 -0.51 4.01 3.99 1mm5A12 LEU 70 H -0.27 0.14 0.23 -0.55 8.37 7.92 1mm5A12 LEU 70 HA -0.43 0.38 0.72 -0.75 4.35 4.26 1mm5A12 LEU 70 HB2 -0.05 -0.02 0.10 -0.04 1.64 1.64 1mm5A12 LEU 70 HB3 -0.17 -0.04 -0.04 -0.04 1.64 1.36 1mm5A12 LEU 70 HG 0.00 0.01 -0.33 -0.04 1.64 1.28 1mm5A12 LEU 70 HD13 0.02 0.01 -0.07 -0.04 0.93 0.84 1mm5A12 LEU 70 HD23 -0.24 -0.01 -0.31 -0.04 0.89 0.28 1mm5A12 TYR 71 H -0.62 0.10 0.24 -0.55 8.29 7.47 1mm5A12 TYR 71 HA 0.05 0.01 0.77 -0.75 4.56 4.63 1mm5A12 TYR 71 HB2 -0.27 0.02 -0.17 -0.04 3.06 2.60 1mm5A12 TYR 71 HB3 -0.19 0.09 -0.21 -0.04 2.98 2.63 1mm5A12 TYR 71 HD2 -0.21 0.04 -0.13 -0.04 7.15 6.81 1mm5A12 TYR 71 HE2 -0.17 -0.04 -0.20 -0.04 6.85 6.39 1mm5A12 ALA 72 H -0.04 0.43 0.30 -0.55 8.40 8.54 1mm5A12 ALA 72 HA -0.11 0.35 0.91 -0.75 4.34 4.74 1mm5A12 ALA 72 HB3 -0.43 0.00 0.10 -0.04 1.41 1.04 1mm5A12 MET 73 H -0.00 0.35 0.28 -0.55 8.47 8.54 1mm5A12 MET 73 HA -0.01 0.10 0.72 -0.75 4.52 4.58 1mm5A12 MET 73 HB2 0.01 0.03 -0.28 -0.04 2.15 1.87 1mm5A12 MET 73 HB3 0.07 0.04 -0.00 -0.04 2.03 2.09 1mm5A12 MET 73 HG2 -0.10 0.02 -0.34 -0.04 2.63 2.17 1mm5A12 MET 73 HG3 -0.11 -0.09 -0.13 -0.04 2.56 2.19 1mm5A12 MET 73 HE3 -0.65 0.00 -0.19 -0.04 2.10 1.22 1mm5A12 ALA 74 H -0.03 0.41 0.05 -0.55 8.40 8.27 1mm5A12 ALA 74 HA 0.13 0.16 0.55 -0.75 4.34 4.42 1mm5A12 ALA 74 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 1mm5A12 PHE 75 H 0.33 0.16 0.11 -0.55 8.34 8.39 1mm5A12 PHE 75 HA 0.19 0.24 1.11 -0.75 4.62 5.40 1mm5A12 PHE 75 HB2 0.10 0.10 0.18 -0.04 3.15 3.48 1mm5A12 PHE 75 HB3 0.13 0.04 0.00 -0.04 3.06 3.19 1mm5A12 PHE 75 HD2 0.13 0.06 -0.15 -0.04 7.28 7.28 1mm5A12 PHE 75 HE2 0.16 -0.04 -0.15 -0.04 7.38 7.31 1mm5A12 PHE 75 HZ 0.09 -0.01 -0.17 -0.04 7.32 7.20 1mm5A12 LYS 76 H 0.22 0.28 0.21 -0.55 8.42 8.58 1mm5A12 LYS 76 HA 0.25 0.07 0.53 -0.75 4.32 4.42 1mm5A12 LYS 76 HB2 0.24 -0.05 0.04 -0.04 1.87 2.06 1mm5A12 LYS 76 HB3 0.22 0.05 0.04 -0.04 1.79 2.05 1mm5A12 LYS 76 HG2 0.16 0.20 -0.06 -0.04 1.46 1.72 1mm5A12 LYS 76 HG3 0.22 -0.10 -0.05 -0.04 1.46 1.49 1mm5A12 LYS 76 HD2 0.17 0.01 -0.06 -0.04 1.69 1.76 1mm5A12 LYS 76 HD3 0.14 0.03 -0.05 -0.04 1.68 1.76 1mm5A12 LYS 76 HE2 0.27 -0.05 -0.04 -0.04 2.99 3.14 1mm5A12 LYS 76 HE3 0.18 0.00 -0.04 -0.04 2.99 3.09 1mm5A12 ASP 77 H 0.12 0.19 0.06 -0.55 8.40 8.22 1mm5A12 ASP 77 HA 0.15 0.26 0.87 -0.75 4.63 5.15 1mm5A12 ASP 77 HB2 -0.02 0.13 0.03 -0.04 2.71 2.81 1mm5A12 ASP 77 HB3 -0.04 -0.28 0.17 -0.04 2.70 2.52 1mm5A12 SER 78 H 0.15 0.16 0.15 -0.55 8.46 8.38 1mm5A12 SER 78 HA 0.21 0.17 0.53 -0.75 4.49 4.64 1mm5A12 SER 78 HB2 0.41 -0.03 0.15 -0.04 3.95 4.44 1mm5A12 SER 78 HB3 0.43 0.04 -0.00 -0.04 3.93 4.35 1mm5A12 TRP 79 H 0.04 -0.01 -0.05 -0.55 7.97 7.40 1mm5A12 TRP 79 HA 0.02 0.14 0.44 -0.75 4.62 4.46 1mm5A12 TRP 79 HB2 0.02 0.01 0.20 -0.04 3.23 3.42 1mm5A12 TRP 79 HB3 0.04 0.16 -0.12 -0.04 3.23 3.26 1mm5A12 TRP 79 HD1 0.11 -0.10 -0.17 -0.04 7.22 7.02 1mm5A12 TRP 79 HE1 0.21 0.01 -0.03 -0.04 10.20 10.35 1mm5A12 TRP 79 HE3 0.02 0.01 0.10 -0.04 7.59 7.67 1mm5A12 TRP 79 HZ2 0.09 -0.00 -0.01 -0.04 7.44 7.48 1mm5A12 TRP 79 HZ3 0.02 0.00 0.03 -0.04 7.13 7.14 1mm5A12 TRP 79 HH2 0.04 0.00 0.00 -0.04 7.19 7.19 1mm5A12 ASN 80 H -0.10 0.06 -0.03 -0.55 8.53 7.92 1mm5A12 ASN 80 HA -0.31 0.24 0.86 -0.75 4.76 4.79 1mm5A12 ASN 80 HB2 -0.30 -0.14 0.07 -0.04 2.88 2.47 1mm5A12 ASN 80 HB3 -0.22 0.10 0.19 -0.04 2.79 2.82 1mm5A12 ASN 80 HD21 -1.08 -0.20 -0.18 -0.04 7.03 5.53 1mm5A12 ASN 80 HD22 -1.38 0.04 -0.07 -0.04 7.74 6.28 1mm5A12 LYS 81 H -0.09 -0.01 -0.09 -0.55 8.42 7.68 1mm5A12 LYS 81 HA -0.27 0.01 0.32 -0.75 4.32 3.62 1mm5A12 LYS 81 HB2 -0.24 -0.04 -0.31 -0.04 1.87 1.24 1mm5A12 LYS 81 HB3 -0.33 0.26 0.14 -0.04 1.79 1.83 1mm5A12 LYS 81 HG2 -0.77 0.05 0.07 -0.04 1.46 0.77 1mm5A12 LYS 81 HG3 -1.17 -0.07 0.15 -0.04 1.46 0.33 1mm5A12 LYS 81 HD2 -0.42 -0.00 0.02 -0.04 1.69 1.25 1mm5A12 LYS 81 HD3 -0.25 -0.01 -0.04 -0.04 1.68 1.34 1mm5A12 LYS 81 HE2 -0.41 0.00 0.01 -0.04 2.99 2.56 1mm5A12 LYS 81 HE3 -0.23 -0.00 -0.00 -0.04 2.99 2.71 1mm5A12 TRP 82 H -0.82 0.05 0.18 -0.55 7.97 6.84 1mm5A12 TRP 82 HA 0.08 0.37 0.68 -0.75 4.62 5.00 1mm5A12 TRP 82 HB2 0.07 -0.06 -0.07 -0.04 3.23 3.12 1mm5A12 TRP 82 HB3 0.06 -0.02 -0.05 -0.04 3.23 3.18 1mm5A12 TRP 82 HD1 0.04 0.06 -0.14 -0.04 7.22 7.14 1mm5A12 TRP 82 HE1 0.03 0.01 0.01 -0.04 10.20 10.20 1mm5A12 TRP 82 HE3 0.05 0.01 -0.02 -0.04 7.59 7.58 1mm5A12 TRP 82 HZ2 0.03 0.01 0.00 -0.04 7.44 7.44 1mm5A12 TRP 82 HZ3 0.04 0.02 -0.01 -0.04 7.13 7.13 1mm5A12 TRP 82 HH2 0.03 0.01 -0.00 -0.04 7.19 7.18 1mm5A12 GLU 83 H 0.33 0.12 0.21 -0.55 8.60 8.72 1mm5A12 GLU 83 HA 0.22 0.22 0.96 -0.75 4.29 4.93 1mm5A12 GLU 83 HB2 0.14 0.02 0.13 -0.04 2.09 2.35 1mm5A12 GLU 83 HB3 0.09 -0.01 0.15 -0.04 1.99 2.19 1mm5A12 GLU 83 HG2 0.06 0.22 0.19 -0.04 2.34 2.76 1mm5A12 GLU 83 HG3 0.08 0.12 -0.03 -0.04 2.34 2.47 1mm5A12 PRO 84 HA 0.06 0.22 0.38 -0.51 4.44 4.59 1mm5A12 PRO 84 HB2 -0.04 0.01 -0.08 -0.04 2.28 2.12 1mm5A12 PRO 84 HB3 -0.06 -0.01 -0.02 -0.04 2.02 1.90 1mm5A12 PRO 84 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 1mm5A12 PRO 84 HG3 0.02 0.03 0.02 -0.04 2.03 2.07 1mm5A12 PRO 84 HD2 0.16 0.20 0.23 -0.04 3.68 4.23 1mm5A12 PRO 84 HD3 0.23 0.09 -0.03 -0.04 3.65 3.90 1mm5A12 ILE 85 H 0.01 0.12 0.24 -0.55 8.25 8.07 1mm5A12 ILE 85 HA -0.02 0.05 0.98 -0.75 4.18 4.43 1mm5A12 ILE 85 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1mm5A12 ILE 85 HG12 -0.03 -0.04 -0.09 -0.04 1.49 1.29 1mm5A12 ILE 85 HG13 0.02 0.13 -0.32 -0.04 1.21 0.99 1mm5A12 ILE 85 HG23 -0.03 0.04 -0.29 -0.04 0.93 0.61 1mm5A12 ILE 85 HD13 0.12 -0.01 0.01 -0.04 0.88 0.96 1mm5A12 ALA 86 H -0.09 0.32 0.25 -0.55 8.40 8.33 1mm5A12 ALA 86 HA -0.25 0.43 0.97 -0.75 4.34 4.74 1mm5A12 ALA 86 HB3 -0.15 -0.03 0.03 -0.04 1.41 1.22 1mm5A12 GLY 87 H -0.94 0.36 0.29 -0.55 8.43 7.59 1mm5A12 GLY 87 HA2 -0.31 0.05 1.10 -0.51 4.01 4.34 1mm5A12 GLY 87 HA3 -0.57 0.06 0.15 -0.51 4.01 3.14 1mm5A12 TYR 88 H -0.18 0.22 0.37 -0.55 8.29 8.15 1mm5A12 TYR 88 HA -0.34 0.29 0.80 -0.75 4.56 4.56 1mm5A12 TYR 88 HB2 -0.30 -0.06 0.07 -0.04 3.06 2.73 1mm5A12 TYR 88 HB3 -0.47 -0.00 0.08 -0.04 2.98 2.54 1mm5A12 TYR 88 HD2 -0.59 -0.02 -0.20 -0.04 7.15 6.30 1mm5A12 TYR 88 HE2 -0.37 -0.01 -0.12 -0.04 6.85 6.31 1mm5A12 GLY 89 H -0.45 0.57 0.38 -0.55 8.43 8.38 1mm5A12 GLY 89 HA2 -0.26 0.04 1.03 -0.51 4.01 4.30 1mm5A12 GLY 89 HA3 -0.00 0.11 0.41 -0.51 4.01 4.01 1mm5A12 TRP 90 H 0.30 0.23 0.24 -0.55 7.97 8.19 1mm5A12 TRP 90 HA 0.23 0.15 0.99 -0.75 4.62 5.23 1mm5A12 TRP 90 HB2 0.17 -0.06 0.16 -0.04 3.23 3.45 1mm5A12 TRP 90 HB3 0.16 0.00 0.02 -0.04 3.23 3.38 1mm5A12 TRP 90 HD1 0.45 -0.02 -0.08 -0.04 7.22 7.53 1mm5A12 TRP 90 HE1 0.26 -0.01 -0.10 -0.04 10.20 10.31 1mm5A12 TRP 90 HE3 0.16 -0.04 0.02 -0.04 7.59 7.69 1mm5A12 TRP 90 HZ2 0.04 -0.00 -0.07 -0.04 7.44 7.36 1mm5A12 TRP 90 HZ3 0.11 -0.00 -0.02 -0.04 7.13 7.17 1mm5A12 TRP 90 HH2 0.05 0.00 -0.04 -0.04 7.19 7.17 1mm5A12 GLU 91 H 0.35 0.38 0.25 -0.55 8.60 9.03 1mm5A12 GLU 91 HA 0.23 0.24 0.75 -0.75 4.29 4.76 1mm5A12 GLU 91 HB2 0.22 0.09 -0.08 -0.04 2.09 2.28 1mm5A12 GLU 91 HB3 0.16 -0.07 -0.18 -0.04 1.99 1.86 1mm5A12 GLU 91 HG2 0.15 -0.11 -0.38 -0.04 2.34 1.95 1mm5A12 GLU 91 HG3 0.20 0.24 -0.24 -0.04 2.34 2.50 1mm5A12 SER 92 H 0.16 0.69 0.41 -0.55 8.46 9.17 1mm5A12 SER 92 HA 0.01 0.07 1.00 -0.75 4.49 4.82 1mm5A12 SER 92 HB2 0.08 -0.05 0.14 -0.04 3.95 4.08 1mm5A12 SER 92 HB3 0.17 -0.02 0.23 -0.04 3.93 4.26 1mm5A12 THR 93 H -0.27 0.17 0.27 -0.55 8.28 7.89 1mm5A12 THR 93 HA -0.25 0.26 0.78 -0.75 4.39 4.43 1mm5A12 THR 93 HB -0.66 0.01 0.07 -0.04 4.32 3.69 1mm5A12 THR 93 HG23 -1.39 -0.00 -0.03 -0.04 1.22 -0.24 1mm5A12 TRP 94 H 0.01 0.69 0.35 -0.55 7.97 8.47 1mm5A12 TRP 94 HA -0.05 0.09 0.79 -0.75 4.62 4.69 1mm5A12 TRP 94 HB2 -0.02 -0.02 -0.09 -0.04 3.23 3.07 1mm5A12 TRP 94 HB3 -0.01 -0.03 -0.10 -0.04 3.23 3.05 1mm5A12 TRP 94 HD1 -0.00 0.01 -0.20 -0.04 7.22 6.98 1mm5A12 TRP 94 HE1 0.00 -0.05 -0.04 -0.04 10.20 10.07 1mm5A12 TRP 94 HE3 -0.02 0.02 0.08 -0.04 7.59 7.64 1mm5A12 TRP 94 HZ2 -0.01 -0.04 0.01 -0.04 7.44 7.37 1mm5A12 TRP 94 HZ3 -0.01 -0.01 0.04 -0.04 7.13 7.11 1mm5A12 TRP 94 HH2 -0.01 -0.04 0.02 -0.04 7.19 7.13 1mm5A12 ARG 95 H 0.26 0.15 0.15 -0.55 8.46 8.47 1mm5A12 ARG 95 HA 0.17 0.23 0.97 -0.75 4.34 4.96 1mm5A12 ARG 95 HB2 0.06 -0.09 0.10 -0.04 1.90 1.93 1mm5A12 ARG 95 HB3 0.10 0.00 0.14 -0.04 1.80 1.99 1mm5A12 ARG 95 HG2 0.07 0.10 0.07 -0.04 1.67 1.87 1mm5A12 ARG 95 HG3 0.11 0.15 0.14 -0.04 1.67 2.03 1mm5A12 ARG 95 HD2 0.02 0.02 0.05 -0.04 3.22 3.28 1mm5A12 ARG 95 HD3 0.08 -0.06 0.02 -0.04 3.22 3.22 1mm5A12 PRO 96 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1mm5A12 PRO 96 HB2 -0.04 -0.28 0.16 -0.04 2.28 2.08 1mm5A12 PRO 96 HB3 -0.05 0.06 0.10 -0.04 2.02 2.09 1mm5A12 PRO 96 HG2 0.04 0.01 -0.14 -0.04 2.03 1.90 1mm5A12 PRO 96 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.97 1mm5A12 PRO 96 HD2 0.12 0.26 0.20 -0.04 3.68 4.22 1mm5A12 PRO 96 HD3 0.14 0.19 0.20 -0.04 3.65 4.14 1mm5A12 LEU 97 H -0.02 -0.03 0.22 -0.55 8.37 8.00 1mm5A12 LEU 97 HA 0.01 0.31 0.93 -0.75 4.35 4.85 1mm5A12 LEU 97 HB2 -0.01 -0.07 0.14 -0.04 1.64 1.65 1mm5A12 LEU 97 HB3 -0.01 0.01 -0.00 -0.04 1.64 1.61 1mm5A12 LEU 97 HG 0.02 0.10 -0.12 -0.04 1.64 1.61 1mm5A12 LEU 97 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1mm5A12 LEU 97 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1mm5A12 ALA 98 H -0.03 -0.08 0.18 -0.55 8.40 7.93 1mm5A12 ALA 98 HA -0.02 0.11 0.48 -0.75 4.34 4.16 1mm5A12 ALA 98 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1mm5A12 ASP 99 H -0.01 -0.00 -0.26 -0.55 8.40 7.58 1mm5A12 ASP 99 HA 0.02 0.23 0.83 -0.75 4.63 4.95 1mm5A12 ASP 99 HB2 -0.00 -0.01 -0.04 -0.04 2.71 2.62 1mm5A12 ASP 99 HB3 0.13 -0.12 0.03 -0.04 2.70 2.70 1mm5A12 GLU 100 H 0.05 -0.06 0.15 -0.55 8.60 8.19 1mm5A12 GLU 100 HA 0.03 0.34 0.88 -0.75 4.29 4.78 1mm5A12 GLU 100 HB2 0.01 0.01 -0.10 -0.04 2.09 1.97 1mm5A12 GLU 100 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 1mm5A12 GLU 100 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 1mm5A12 GLU 100 HG3 0.01 0.10 0.07 -0.04 2.34 2.49 1mm5A12 ASN 101 H 0.02 0.03 0.19 -0.55 8.53 8.22 1mm5A12 ASN 101 HA -0.11 0.13 0.42 -0.75 4.76 4.46 1mm5A12 ASN 101 HB2 0.02 -0.04 0.17 -0.04 2.88 2.98 1mm5A12 ASN 101 HB3 0.00 -0.08 0.07 -0.04 2.79 2.75 1mm5A12 ASN 101 HD21 -0.03 -0.04 0.11 -0.04 7.03 7.03 1mm5A12 ASN 101 HD22 -0.01 0.04 0.04 -0.04 7.74 7.77 1mm5A12 PHE 102 H 0.17 -0.15 -0.26 -0.55 8.34 7.55 1mm5A12 PHE 102 HA 0.12 0.12 0.63 -0.75 4.62 4.74 1mm5A12 PHE 102 HB2 0.02 -0.17 0.08 -0.04 3.15 3.04 1mm5A12 PHE 102 HB3 0.05 0.01 -0.01 -0.04 3.06 3.06 1mm5A12 PHE 102 HD2 0.05 -0.04 -0.11 -0.04 7.28 7.14 1mm5A12 PHE 102 HE2 0.08 -0.05 -0.02 -0.04 7.38 7.35 1mm5A12 PHE 102 HZ 0.13 -0.02 -0.06 -0.04 7.32 7.32 1mm5A12 HIS 103 H 0.09 0.27 0.21 -0.55 8.41 8.44 1mm5A12 HIS 103 HA 0.08 0.20 0.94 -0.75 4.63 5.10 1mm5A12 HIS 103 HB2 0.00 -0.06 0.06 -0.04 3.26 3.22 1mm5A12 HIS 103 HB3 -0.03 -0.00 -0.11 -0.04 3.20 3.02 1mm5A12 HIS 103 HD2 -0.06 0.06 0.02 -0.04 6.97 6.95 1mm5A12 HIS 103 HE1 -0.05 -0.05 -0.03 -0.04 7.75 7.57 1mm5A12 LEU 104 H 0.20 0.33 0.31 -0.55 8.37 8.65 1mm5A12 LEU 104 HA 0.22 0.19 1.18 -0.75 4.35 5.18 1mm5A12 LEU 104 HB2 0.20 0.20 0.19 -0.04 1.64 2.19 1mm5A12 LEU 104 HB3 0.20 -0.05 0.05 -0.04 1.64 1.79 1mm5A12 LEU 104 HG 0.21 0.01 0.06 -0.04 1.64 1.88 1mm5A12 LEU 104 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1mm5A12 LEU 104 HD23 0.10 -0.01 0.05 -0.04 0.89 0.99 1mm5A12 GLY 105 H 0.14 0.38 0.40 -0.55 8.43 8.80 1mm5A12 GLY 105 HA2 0.10 0.39 0.79 -0.51 4.01 4.78 1mm5A12 GLY 105 HA3 0.05 -0.02 0.28 -0.51 4.01 3.81 1mm5A12 LEU 106 H 0.16 0.42 0.34 -0.55 8.37 8.74 1mm5A12 LEU 106 HA 0.14 0.12 0.91 -0.75 4.35 4.77 1mm5A12 LEU 106 HB2 0.14 0.00 -0.16 -0.04 1.64 1.58 1mm5A12 LEU 106 HB3 0.17 -0.02 0.06 -0.04 1.64 1.80 1mm5A12 LEU 106 HG 0.13 0.01 0.22 -0.04 1.64 1.96 1mm5A12 LEU 106 HD13 0.08 0.02 0.12 -0.04 0.93 1.10 1mm5A12 LEU 106 HD23 0.08 -0.01 0.00 -0.04 0.89 0.92 1mm5A12 GLY 107 H 0.18 0.44 0.44 -0.55 8.43 8.94 1mm5A12 GLY 107 HA2 0.29 -0.07 0.42 -0.51 4.01 4.14 1mm5A12 GLY 107 HA3 0.28 0.35 0.83 -0.51 4.01 4.95 1mm5A12 PHE 108 H 0.49 0.18 0.33 -0.55 8.34 8.79 1mm5A12 PHE 108 HA 0.13 0.13 1.07 -0.75 4.62 5.19 1mm5A12 PHE 108 HB2 0.27 -0.05 0.12 -0.04 3.15 3.46 1mm5A12 PHE 108 HB3 0.22 0.00 0.03 -0.04 3.06 3.27 1mm5A12 PHE 108 HD2 0.12 -0.04 -0.30 -0.04 7.28 7.01 1mm5A12 PHE 108 HE2 0.05 0.01 -0.04 -0.04 7.38 7.36 1mm5A12 PHE 108 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 1mm5A12 THR 109 H 0.12 0.45 0.21 -0.55 8.28 8.51 1mm5A12 THR 109 HA 0.12 0.02 0.80 -0.75 4.39 4.58 1mm5A12 THR 109 HB 0.11 0.00 -0.14 -0.04 4.32 4.25 1mm5A12 THR 109 HG23 0.00 -0.02 -0.41 -0.04 1.22 0.76 1mm5A12 ALA 110 H 0.03 0.44 0.20 -0.55 8.40 8.52 1mm5A12 ALA 110 HA 0.07 0.29 1.17 -0.75 4.34 5.12 1mm5A12 ALA 110 HB3 0.12 -0.02 0.09 -0.04 1.41 1.56 1mm5A12 GLY 111 H 0.00 0.77 0.43 -0.55 8.43 9.09 1mm5A12 GLY 111 HA2 -0.08 0.02 0.55 -0.51 4.01 3.99 1mm5A12 GLY 111 HA3 -0.14 -0.02 0.55 -0.51 4.01 3.89 1mm5A12 VAL 112 H -0.10 0.55 0.30 -0.55 8.24 8.45 1mm5A12 VAL 112 HA -0.03 0.41 0.73 -0.75 4.13 4.49 1mm5A12 VAL 112 HB -0.01 -0.06 -0.08 -0.04 2.12 1.93 1mm5A12 VAL 112 HG13 -0.01 -0.01 -0.38 -0.04 0.97 0.52 1mm5A12 VAL 112 HG23 -0.04 0.01 0.01 -0.04 0.95 0.88 1mm5A12 THR 113 H -0.02 0.16 0.25 -0.55 8.28 8.12 1mm5A12 THR 113 HA -0.02 0.12 1.03 -0.75 4.39 4.76 1mm5A12 THR 113 HB -0.01 0.13 0.07 -0.04 4.32 4.47 1mm5A12 THR 113 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.03 1mm5A12 ALA 114 H 0.02 0.61 0.32 -0.55 8.40 8.80 1mm5A12 ALA 114 HA 0.05 0.12 0.82 -0.75 4.34 4.57 1mm5A12 ALA 114 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1mm5A12 ARG 115 H 0.07 0.27 0.05 -0.55 8.46 8.30 1mm5A12 ARG 115 HA 0.05 0.12 0.64 -0.75 4.34 4.39 1mm5A12 ARG 115 HB2 0.02 0.08 -0.34 -0.04 1.90 1.61 1mm5A12 ARG 115 HB3 0.03 0.01 -0.12 -0.04 1.80 1.68 1mm5A12 ARG 115 HG2 0.02 0.06 -0.09 -0.04 1.67 1.61 1mm5A12 ARG 115 HG3 -0.00 0.05 0.03 -0.04 1.67 1.71 1mm5A12 ARG 115 HD2 -0.00 -0.00 -0.12 -0.04 3.22 3.05 1mm5A12 ARG 115 HD3 -0.00 -0.02 -0.13 -0.04 3.22 3.02 1mm5A12 ASP 116 H 0.05 0.23 0.13 -0.55 8.40 8.26 1mm5A12 ASP 116 HA 0.12 0.00 0.83 -0.75 4.63 4.83 1mm5A12 ASP 116 HB2 0.05 0.05 0.13 -0.04 2.71 2.89 1mm5A12 ASP 116 HB3 0.07 0.05 -0.05 -0.04 2.70 2.73 1mm5A12 ASN 117 H 0.12 -0.05 0.02 -0.55 8.53 8.08 1mm5A12 ASN 117 HA 0.09 0.16 0.51 -0.75 4.76 4.77 1mm5A12 ASN 117 HB2 0.07 -0.04 -0.24 -0.04 2.88 2.63 1mm5A12 ASN 117 HB3 0.08 0.00 0.03 -0.04 2.79 2.86 1mm5A12 ASN 117 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1mm5A12 ASN 117 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 1mm5A12 TRP 118 H 0.23 0.05 0.16 -0.55 7.97 7.86 1mm5A12 TRP 118 HA -0.01 0.28 0.95 -0.75 4.62 5.09 1mm5A12 TRP 118 HB2 -0.03 0.00 0.10 -0.04 3.23 3.27 1mm5A12 TRP 118 HB3 -0.05 0.01 0.09 -0.04 3.23 3.23 1mm5A12 TRP 118 HD1 -0.00 0.08 0.06 -0.04 7.22 7.31 1mm5A12 TRP 118 HE1 -0.00 0.00 0.02 -0.04 10.20 10.18 1mm5A12 TRP 118 HE3 -0.04 -0.01 -0.01 -0.04 7.59 7.49 1mm5A12 TRP 118 HZ2 -0.01 -0.00 0.01 -0.04 7.44 7.39 1mm5A12 TRP 118 HZ3 -0.03 0.01 -0.00 -0.04 7.13 7.07 1mm5A12 TRP 118 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.13 1mm5A12 ASN 119 H 0.13 0.01 0.15 -0.55 8.53 8.27 1mm5A12 ASN 119 HA -0.11 0.24 0.70 -0.75 4.76 4.84 1mm5A12 ASN 119 HB2 -0.13 -0.04 0.03 -0.04 2.88 2.70 1mm5A12 ASN 119 HB3 -0.47 0.05 0.21 -0.04 2.79 2.54 1mm5A12 ASN 119 HD21 -0.23 -0.02 -0.01 -0.04 7.03 6.73 1mm5A12 ASN 119 HD22 -0.34 0.01 -0.01 -0.04 7.74 7.35 1mm5A12 TYR 120 H 0.11 -0.05 0.03 -0.55 8.29 7.83 1mm5A12 TYR 120 HA 0.04 0.31 0.45 -0.75 4.56 4.61 1mm5A12 TYR 120 HB2 0.02 0.01 0.16 -0.04 3.06 3.21 1mm5A12 TYR 120 HB3 0.02 -0.06 -0.01 -0.04 2.98 2.89 1mm5A12 TYR 120 HD2 0.01 -0.06 -0.10 -0.04 7.15 6.95 1mm5A12 TYR 120 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.73 1mm5A12 ILE 121 H -0.03 -0.26 -0.40 -0.55 8.25 7.00 1mm5A12 ILE 121 HA -0.07 0.14 0.49 -0.75 4.18 3.98 1mm5A12 ILE 121 HB -0.00 0.13 0.03 -0.04 1.89 2.01 1mm5A12 ILE 121 HG12 0.07 -0.21 0.07 -0.04 1.49 1.37 1mm5A12 ILE 121 HG13 0.03 0.00 0.13 -0.04 1.21 1.33 1mm5A12 ILE 121 HG23 -0.05 -0.03 0.02 -0.04 0.93 0.84 1mm5A12 ILE 121 HD13 0.02 0.03 0.00 -0.04 0.88 0.89 1mm5A12 PRO 122 HA 0.03 0.28 0.50 -0.51 4.44 4.74 1mm5A12 PRO 122 HB2 0.01 -0.05 -0.04 -0.04 2.28 2.16 1mm5A12 PRO 122 HB3 0.02 0.04 0.05 -0.04 2.02 2.09 1mm5A12 PRO 122 HG2 0.04 -0.04 0.09 -0.04 2.03 2.09 1mm5A12 PRO 122 HG3 0.08 0.06 0.14 -0.04 2.03 2.28 1mm5A12 PRO 122 HD2 0.02 0.01 0.25 -0.04 3.68 3.91 1mm5A12 PRO 122 HD3 0.07 0.36 0.46 -0.04 3.65 4.51 1mm5A12 LEU 123 H 0.00 0.19 0.27 -0.55 8.37 8.28 1mm5A12 LEU 123 HA -0.01 0.25 0.93 -0.75 4.35 4.77 1mm5A12 LEU 123 HB2 -0.01 -0.00 0.09 -0.04 1.64 1.68 1mm5A12 LEU 123 HB3 -0.02 -0.04 0.15 -0.04 1.64 1.68 1mm5A12 LEU 123 HG -0.01 0.04 0.00 -0.04 1.64 1.62 1mm5A12 LEU 123 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 1mm5A12 LEU 123 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1mm5A12 PRO 124 HA -0.00 0.26 0.62 -0.51 4.44 4.80 1mm5A12 PRO 124 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.24 1mm5A12 PRO 124 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1mm5A12 PRO 124 HG2 0.00 -0.00 0.14 -0.04 2.03 2.13 1mm5A12 PRO 124 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1mm5A12 PRO 124 HD2 -0.00 0.08 0.30 -0.04 3.68 4.01 1mm5A12 PRO 124 HD3 0.00 0.24 0.03 -0.04 3.65 3.87 1mm5A12 VAL 125 H 0.00 0.69 0.47 -0.55 8.24 8.85 1mm5A12 VAL 125 HA 0.01 0.10 0.73 -0.75 4.13 4.21 1mm5A12 VAL 125 HB -0.01 -0.04 -0.05 -0.04 2.12 1.97 1mm5A12 VAL 125 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 1mm5A12 VAL 125 HG23 -0.03 0.07 -0.35 -0.04 0.95 0.61 1mm5A12 LEU 126 H 0.03 0.24 0.17 -0.55 8.37 8.26 1mm5A12 LEU 126 HA 0.07 0.27 1.01 -0.75 4.35 4.95 1mm5A12 LEU 126 HB2 0.20 0.00 -0.02 -0.04 1.64 1.78 1mm5A12 LEU 126 HB3 0.12 0.00 -0.05 -0.04 1.64 1.67 1mm5A12 LEU 126 HG 0.08 0.03 0.17 -0.04 1.64 1.88 1mm5A12 LEU 126 HD13 0.15 -0.00 -0.04 -0.04 0.93 1.00 1mm5A12 LEU 126 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 1mm5A12 LEU 127 H 0.02 0.72 0.36 -0.55 8.37 8.91 1mm5A12 LEU 127 HA -0.10 0.10 0.79 -0.75 4.35 4.39 1mm5A12 LEU 127 HB2 -0.06 0.36 0.28 -0.04 1.64 2.18 1mm5A12 LEU 127 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.53 1mm5A12 LEU 127 HG -0.04 0.02 -0.03 -0.04 1.64 1.55 1mm5A12 LEU 127 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.71 1mm5A12 LEU 127 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.62 1mm5A12 PRO 128 HA -0.94 0.02 0.64 -0.51 4.44 3.65 1mm5A12 PRO 128 HB2 -0.22 -0.01 0.06 -0.04 2.28 2.07 1mm5A12 PRO 128 HB3 -0.48 0.02 0.17 -0.04 2.02 1.70 1mm5A12 PRO 128 HG2 -0.15 0.05 0.09 -0.04 2.03 1.98 1mm5A12 PRO 128 HG3 -0.47 -0.00 0.12 -0.04 2.03 1.64 1mm5A12 PRO 128 HD2 -0.10 0.43 0.36 -0.04 3.68 4.33 1mm5A12 PRO 128 HD3 -0.20 0.08 0.33 -0.04 3.65 3.83 1mm5A12 LEU 129 H -0.09 0.54 0.47 -0.55 8.37 8.74 1mm5A12 LEU 129 HA 0.11 0.14 0.75 -0.75 4.35 4.61 1mm5A12 LEU 129 HB2 -0.01 0.07 -0.30 -0.04 1.64 1.37 1mm5A12 LEU 129 HB3 0.02 -0.02 -0.22 -0.04 1.64 1.38 1mm5A12 LEU 129 HG 0.09 0.16 -0.03 -0.04 1.64 1.83 1mm5A12 LEU 129 HD13 -0.12 -0.02 -0.20 -0.04 0.93 0.56 1mm5A12 LEU 129 HD23 0.02 0.01 -0.30 -0.04 0.89 0.58 1mm5A12 ALA 130 H 0.16 0.54 0.35 -0.55 8.40 8.90 1mm5A12 ALA 130 HA 0.13 0.12 0.88 -0.75 4.34 4.72 1mm5A12 ALA 130 HB3 0.15 0.01 0.12 -0.04 1.41 1.65 1mm5A12 SER 131 H 0.14 0.63 0.24 -0.55 8.46 8.92 1mm5A12 SER 131 HA 0.17 0.15 0.79 -0.75 4.49 4.85 1mm5A12 SER 131 HB2 0.11 0.06 -0.31 -0.04 3.95 3.77 1mm5A12 SER 131 HB3 0.10 -0.05 -0.08 -0.04 3.93 3.86 1mm5A12 VAL 132 H 0.23 0.85 0.32 -0.55 8.24 9.08 1mm5A12 VAL 132 HA 0.24 0.30 1.06 -0.75 4.13 4.98 1mm5A12 VAL 132 HB 0.38 0.00 0.09 -0.04 2.12 2.56 1mm5A12 VAL 132 HG13 0.19 0.02 -0.09 -0.04 0.97 1.05 1mm5A12 VAL 132 HG23 0.22 0.03 0.11 -0.04 0.95 1.26 1mm5A12 GLY 133 H 0.13 0.60 0.34 -0.55 8.43 8.95 1mm5A12 GLY 133 HA2 -0.16 0.10 0.64 -0.51 4.01 4.07 1mm5A12 GLY 133 HA3 -0.09 0.03 0.64 -0.51 4.01 4.07 1mm5A12 TYR 134 H -0.44 0.77 0.28 -0.55 8.29 8.34 1mm5A12 TYR 134 HA -0.25 0.09 0.51 -0.75 4.56 4.16 1mm5A12 TYR 134 HB2 -0.23 -0.09 -0.07 -0.04 3.06 2.64 1mm5A12 TYR 134 HB3 -0.98 0.13 -0.05 -0.04 2.98 2.05 1mm5A12 TYR 134 HD2 -0.39 0.01 -0.27 -0.04 7.15 6.46 1mm5A12 TYR 134 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1mm5A12 GLY 135 H -0.01 0.28 0.11 -0.55 8.43 8.25 1mm5A12 GLY 135 HA2 0.01 0.03 0.36 -0.51 4.01 3.91 1mm5A12 GLY 135 HA3 0.07 0.09 0.48 -0.51 4.01 4.15 1mm5A12 PRO 136 HA 0.06 0.11 0.55 -0.51 4.44 4.65 1mm5A12 PRO 136 HB2 0.05 0.03 0.23 -0.04 2.28 2.56 1mm5A12 PRO 136 HB3 0.03 0.01 0.13 -0.04 2.02 2.15 1mm5A12 PRO 136 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1mm5A12 PRO 136 HG3 0.03 0.01 0.09 -0.04 2.03 2.11 1mm5A12 PRO 136 HD2 0.03 0.18 0.21 -0.04 3.68 4.07 1mm5A12 PRO 136 HD3 0.04 0.04 0.22 -0.04 3.65 3.91 1mm5A12 VAL 137 H -0.10 0.29 -0.85 -0.55 8.24 7.03 1mm5A12 VAL 137 HA -0.00 0.16 0.82 -0.75 4.13 4.35 1mm5A12 VAL 137 HB -0.18 -0.02 -0.01 -0.04 2.12 1.87 1mm5A12 VAL 137 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.71 1mm5A12 VAL 137 HG23 -0.61 -0.06 0.12 -0.04 0.95 0.36 1mm5A12 THR 138 H 0.09 0.45 0.20 -0.55 8.28 8.47 1mm5A12 THR 138 HA 0.03 0.03 0.90 -0.75 4.39 4.60 1mm5A12 THR 138 HB 0.15 0.05 0.10 -0.04 4.32 4.58 1mm5A12 THR 138 HG23 0.13 -0.01 -0.25 -0.04 1.22 1.04 1mm5A12 PHE 139 H 0.19 0.35 0.02 -0.55 8.34 8.34 1mm5A12 PHE 139 HA 0.10 0.17 1.05 -0.75 4.62 5.18 1mm5A12 PHE 139 HB2 0.02 -0.05 0.13 -0.04 3.15 3.21 1mm5A12 PHE 139 HB3 0.09 0.08 0.27 -0.04 3.06 3.46 1mm5A12 PHE 139 HD2 0.06 -0.01 -0.19 -0.04 7.28 7.10 1mm5A12 PHE 139 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 1mm5A12 PHE 139 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.18 1mm5A12 GLN 140 H -0.03 0.74 0.38 -0.55 8.47 9.02 1mm5A12 GLN 140 HA 0.21 0.15 1.03 -0.75 4.36 4.99 1mm5A12 GLN 140 HB2 0.12 0.00 0.01 -0.04 2.15 2.25 1mm5A12 GLN 140 HB3 0.09 0.08 -0.01 -0.04 2.02 2.14 1mm5A12 GLN 140 HG2 0.11 -0.02 -0.15 -0.04 2.40 2.29 1mm5A12 GLN 140 HG3 0.11 -0.04 -0.26 -0.04 2.39 2.16 1mm5A12 GLN 140 HE21 0.06 0.00 -0.23 -0.04 6.97 6.76 1mm5A12 GLN 140 HE22 -0.05 -0.00 -0.23 -0.04 7.69 7.36 1mm5A12 MET 141 H 0.24 0.34 0.19 -0.55 8.47 8.69 1mm5A12 MET 141 HA 0.31 0.28 1.12 -0.75 4.52 5.47 1mm5A12 MET 141 HB2 0.30 0.02 -0.03 -0.04 2.15 2.41 1mm5A12 MET 141 HB3 0.36 -0.01 -0.10 -0.04 2.03 2.25 1mm5A12 MET 141 HG2 0.29 -0.06 0.15 -0.04 2.63 2.97 1mm5A12 MET 141 HG3 0.47 0.00 -0.07 -0.04 2.56 2.92 1mm5A12 MET 141 HE3 0.27 -0.01 -0.08 -0.04 2.10 2.23 1mm5A12 THR 142 H 0.32 0.65 0.33 -0.55 8.28 9.03 1mm5A12 THR 142 HA 0.19 0.20 1.04 -0.75 4.39 5.07 1mm5A12 THR 142 HB 0.14 -0.00 -0.07 -0.04 4.32 4.35 1mm5A12 THR 142 HG23 0.44 -0.03 0.03 -0.04 1.22 1.62 1mm5A12 TYR 143 H 0.20 0.63 0.21 -0.55 8.29 8.78 1mm5A12 TYR 143 HA -0.11 0.13 0.98 -0.75 4.56 4.81 1mm5A12 TYR 143 HB2 -0.08 0.02 0.08 -0.04 3.06 3.04 1mm5A12 TYR 143 HB3 -0.12 -0.00 -0.06 -0.04 2.98 2.75 1mm5A12 TYR 143 HD2 -0.06 0.06 -0.20 -0.04 7.15 6.91 1mm5A12 TYR 143 HE2 0.16 -0.01 -0.11 -0.04 6.85 6.86 1mm5A12 ILE 144 H -0.14 0.44 0.22 -0.55 8.25 8.21 1mm5A12 ILE 144 HA -0.04 0.24 0.88 -0.75 4.18 4.51 1mm5A12 ILE 144 HB -0.07 -0.12 0.21 -0.04 1.89 1.87 1mm5A12 ILE 144 HG12 -0.09 0.05 -0.19 -0.04 1.49 1.22 1mm5A12 ILE 144 HG13 -0.04 0.05 -0.15 -0.04 1.21 1.03 1mm5A12 ILE 144 HG23 -0.06 0.03 -0.10 -0.04 0.93 0.76 1mm5A12 ILE 144 HD13 -0.24 -0.01 -0.12 -0.04 0.88 0.47 1mm5A12 PRO 145 HA 0.01 -0.10 0.32 -0.51 4.44 4.17 1mm5A12 PRO 145 HB2 0.02 -0.00 0.00 -0.04 2.28 2.26 1mm5A12 PRO 145 HB3 0.02 0.08 0.06 -0.04 2.02 2.15 1mm5A12 PRO 145 HG2 0.00 0.00 0.17 -0.04 2.03 2.16 1mm5A12 PRO 145 HG3 0.01 0.09 0.17 -0.04 2.03 2.25 1mm5A12 PRO 145 HD2 -0.02 0.08 0.32 -0.04 3.68 4.02 1mm5A12 PRO 145 HD3 -0.02 0.31 0.21 -0.04 3.65 4.11 1mm5A12 GLY 146 H 0.05 0.12 -0.12 -0.55 8.43 7.94 1mm5A12 GLY 146 HA2 0.02 0.12 0.66 -0.51 4.01 4.31 1mm5A12 GLY 146 HA3 0.02 0.05 0.26 -0.51 4.01 3.84 1mm5A12 THR 147 H 0.02 0.19 0.07 -0.55 8.28 8.02 1mm5A12 THR 147 HA -0.03 0.03 0.33 -0.75 4.39 3.96 1mm5A12 THR 147 HB 0.08 0.15 0.21 -0.04 4.32 4.72 1mm5A12 THR 147 HG23 -0.05 -0.01 0.10 -0.04 1.22 1.22 1mm5A12 TYR 148 H 0.08 0.12 -0.22 -0.55 8.29 7.71 1mm5A12 TYR 148 HA -0.00 0.12 0.44 -0.75 4.56 4.36 1mm5A12 TYR 148 HB2 -0.01 0.19 -0.33 -0.04 3.06 2.87 1mm5A12 TYR 148 HB3 -0.00 -0.27 0.08 -0.04 2.98 2.75 1mm5A12 TYR 148 HD2 -0.01 -0.09 0.04 -0.04 7.15 7.05 1mm5A12 TYR 148 HE2 -0.02 -0.03 0.06 -0.04 6.85 6.82 1mm5A12 ASN 149 H 0.29 0.11 0.18 -0.55 8.53 8.57 1mm5A12 ASN 149 HA 0.08 0.25 0.89 -0.75 4.76 5.22 1mm5A12 ASN 149 HB2 0.10 -0.03 0.11 -0.04 2.88 3.02 1mm5A12 ASN 149 HB3 0.07 0.06 -0.03 -0.04 2.79 2.85 1mm5A12 ASN 149 HD21 0.03 -0.08 -0.15 -0.04 7.03 6.79 1mm5A12 ASN 149 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 1mm5A12 ASN 150 H 0.14 -0.02 0.14 -0.55 8.53 8.25 1mm5A12 ASN 150 HA 0.04 0.13 0.47 -0.75 4.76 4.65 1mm5A12 ASN 150 HB2 0.05 0.05 0.02 -0.04 2.88 2.96 1mm5A12 ASN 150 HB3 0.04 -0.02 0.09 -0.04 2.79 2.86 1mm5A12 ASN 150 HD21 -0.02 -0.01 -0.20 -0.04 7.03 6.75 1mm5A12 ASN 150 HD22 -0.25 0.06 -0.06 -0.04 7.74 7.44 1mm5A12 GLY 151 H 0.07 -0.09 -0.37 -0.55 8.43 7.50 1mm5A12 GLY 151 HA2 0.01 -0.03 -0.01 -0.51 4.01 3.47 1mm5A12 GLY 151 HA3 -0.03 0.25 0.69 -0.51 4.01 4.41 1mm5A12 ASN 152 H -0.17 0.32 0.05 -0.55 8.53 8.17 1mm5A12 ASN 152 HA -0.08 0.16 0.81 -0.75 4.76 4.90 1mm5A12 ASN 152 HB2 0.01 -0.03 -0.08 -0.04 2.88 2.73 1mm5A12 ASN 152 HB3 -0.03 0.01 0.11 -0.04 2.79 2.84 1mm5A12 ASN 152 HD21 -0.00 0.01 -0.18 -0.04 7.03 6.81 1mm5A12 ASN 152 HD22 0.01 -0.07 -0.12 -0.04 7.74 7.53 1mm5A12 VAL 153 H -0.10 0.30 0.23 -0.55 8.24 8.11 1mm5A12 VAL 153 HA 0.04 0.19 0.94 -0.75 4.13 4.54 1mm5A12 VAL 153 HB 0.06 -0.03 -0.02 -0.04 2.12 2.09 1mm5A12 VAL 153 HG13 0.03 0.00 -0.01 -0.04 0.97 0.96 1mm5A12 VAL 153 HG23 0.31 0.05 -0.01 -0.04 0.95 1.25 1mm5A12 TYR 154 H 0.32 0.16 0.20 -0.55 8.29 8.41 1mm5A12 TYR 154 HA -0.07 0.29 1.02 -0.75 4.56 5.04 1mm5A12 TYR 154 HB2 0.03 -0.04 0.05 -0.04 3.06 3.07 1mm5A12 TYR 154 HB3 -0.09 0.04 0.02 -0.04 2.98 2.90 1mm5A12 TYR 154 HD2 -0.40 -0.02 -0.04 -0.04 7.15 6.65 1mm5A12 TYR 154 HE2 -0.12 0.06 -0.12 -0.04 6.85 6.63 1mm5A12 PHE 155 H 0.26 0.49 0.29 -0.55 8.34 8.83 1mm5A12 PHE 155 HA 0.04 0.07 1.00 -0.75 4.62 4.99 1mm5A12 PHE 155 HB2 0.20 0.02 -0.02 -0.04 3.15 3.31 1mm5A12 PHE 155 HB3 0.42 0.05 -0.06 -0.04 3.06 3.43 1mm5A12 PHE 155 HD2 0.25 0.01 -0.31 -0.04 7.28 7.20 1mm5A12 PHE 155 HE2 0.17 -0.02 -0.03 -0.04 7.38 7.46 1mm5A12 PHE 155 HZ 0.10 -0.02 -0.02 -0.04 7.32 7.33 1mm5A12 ALA 156 H -0.30 0.33 0.37 -0.55 8.40 8.25 1mm5A12 ALA 156 HA 0.11 0.22 0.99 -0.75 4.34 4.90 1mm5A12 ALA 156 HB3 0.03 -0.09 0.16 -0.04 1.41 1.47 1mm5A12 TRP 157 H -0.13 0.54 0.37 -0.55 7.97 8.20 1mm5A12 TRP 157 HA -0.06 -0.02 0.72 -0.75 4.62 4.50 1mm5A12 TRP 157 HB2 -0.03 0.01 -0.10 -0.04 3.23 3.07 1mm5A12 TRP 157 HB3 -0.00 0.06 -0.09 -0.04 3.23 3.16 1mm5A12 TRP 157 HD1 0.11 0.02 -0.42 -0.04 7.22 6.89 1mm5A12 TRP 157 HE1 0.37 -0.06 -0.19 -0.04 10.20 10.28 1mm5A12 TRP 157 HE3 0.09 0.09 -0.41 -0.04 7.59 7.32 1mm5A12 TRP 157 HZ2 0.57 -0.03 -0.13 -0.04 7.44 7.82 1mm5A12 TRP 157 HZ3 0.08 -0.00 -0.22 -0.04 7.13 6.94 1mm5A12 TRP 157 HH2 0.39 -0.04 -0.19 -0.04 7.19 7.31 1mm5A12 MET 158 H 0.19 0.64 0.30 -0.55 8.47 9.06 1mm5A12 MET 158 HA -0.07 0.21 1.01 -0.75 4.52 4.91 1mm5A12 MET 158 HB2 0.07 0.14 0.06 -0.04 2.15 2.38 1mm5A12 MET 158 HB3 0.09 -0.01 -0.02 -0.04 2.03 2.05 1mm5A12 MET 158 HG2 -0.28 -0.10 -0.11 -0.04 2.63 2.10 1mm5A12 MET 158 HG3 -0.05 0.02 -0.05 -0.04 2.56 2.44 1mm5A12 MET 158 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1mm5A12 ARG 159 H 0.16 0.70 0.37 -0.55 8.46 9.14 1mm5A12 ARG 159 HA 0.39 0.28 1.03 -0.75 4.34 5.28 1mm5A12 ARG 159 HB2 0.19 -0.00 -0.24 -0.04 1.90 1.81 1mm5A12 ARG 159 HB3 0.20 -0.09 -0.06 -0.04 1.80 1.81 1mm5A12 ARG 159 HG2 0.35 0.12 -0.01 -0.04 1.67 2.08 1mm5A12 ARG 159 HG3 0.40 -0.00 -0.16 -0.04 1.67 1.87 1mm5A12 ARG 159 HD2 0.32 -0.02 -0.23 -0.04 3.22 3.26 1mm5A12 ARG 159 HD3 0.20 -0.00 -0.22 -0.04 3.22 3.16 1mm5A12 PHE 160 H 0.01 0.57 0.22 -0.55 8.34 8.59 1mm5A12 PHE 160 HA 0.12 0.07 0.76 -0.75 4.62 4.81 1mm5A12 PHE 160 HB2 0.17 0.06 -0.02 -0.04 3.15 3.33 1mm5A12 PHE 160 HB3 0.10 0.07 -0.12 -0.04 3.06 3.07 1mm5A12 PHE 160 HD2 0.21 -0.04 -0.20 -0.04 7.28 7.20 1mm5A12 PHE 160 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.15 1mm5A12 PHE 160 HZ -0.01 0.01 -0.08 -0.04 7.32 7.19 1mm5A12 GLN 161 H 0.19 0.16 0.10 -0.55 8.47 8.37 1mm5A12 GLN 161 HA 0.04 0.10 0.76 -0.75 4.36 4.51 1mm5A12 GLN 161 HB2 0.16 0.00 -0.01 -0.04 2.15 2.26 1mm5A12 GLN 161 HB3 0.13 0.01 0.03 -0.04 2.02 2.15 1mm5A12 GLN 161 HG2 0.11 -0.01 -0.26 -0.04 2.40 2.20 1mm5A12 GLN 161 HG3 0.10 -0.01 -0.16 -0.04 2.39 2.28 1mm5A12 GLN 161 HE21 0.25 0.01 -0.09 -0.04 6.97 7.11 1mm5A12 GLN 161 HE22 0.16 0.01 -0.08 -0.04 7.69 7.74 1mm5A12 PHE 162 H 0.17 0.48 0.22 -0.55 8.34 8.65 1mm5A12 PHE 162 HA 0.05 0.11 0.96 -0.75 4.62 4.98 1mm5A12 PHE 162 HB2 -0.00 0.01 0.05 -0.04 3.15 3.17 1mm5A12 PHE 162 HB3 -0.04 0.07 0.07 -0.04 3.06 3.11 1mm5A12 PHE 162 HD2 0.01 0.09 -0.16 -0.04 7.28 7.18 1mm5A12 PHE 162 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.20 1mm5A12 PHE 162 HZ 0.13 -0.04 -0.01 -0.04 7.32 7.35 1mm5A12 LEU 163 H -0.10 0.14 0.12 -0.55 8.37 7.99 1mm5A12 LEU 163 HA 0.11 -0.04 0.71 -0.75 4.35 4.37 1mm5A12 LEU 163 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 1mm5A12 LEU 163 HB3 0.02 0.03 0.06 -0.04 1.64 1.70 1mm5A12 LEU 163 HG 0.06 -0.00 0.01 -0.04 1.64 1.66 1mm5A12 LEU 163 HD13 0.07 -0.01 0.07 -0.04 0.93 1.02 1mm5A12 LEU 163 HD23 0.11 -0.02 -0.05 -0.04 0.89 0.89 1mm5A12 GLU 164 H 0.09 0.10 0.30 -0.55 8.60 8.54 1mm5A12 GLU 164 HA 0.05 0.00 0.40 -0.75 4.29 3.99 1mm5A12 GLU 164 HB2 0.04 0.12 -0.34 -0.04 2.09 1.86 1mm5A12 GLU 164 HB3 0.04 0.08 0.18 -0.04 1.99 2.25 1mm5A12 GLU 164 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 1mm5A12 GLU 164 HG3 0.03 0.01 0.12 -0.04 2.34 2.46 1mm5A12 HIS 165 H 0.07 0.06 0.18 -0.55 8.41 8.18 1mm5A12 HIS 165 HA -0.16 0.23 0.86 -0.75 4.63 4.80 1mm5A12 HIS 165 HB2 -0.16 -0.06 0.05 -0.04 3.26 3.06 1mm5A12 HIS 165 HB3 -0.10 0.05 -0.01 -0.04 3.20 3.10 1mm5A12 HIS 165 HD2 -0.45 0.03 -0.10 -0.04 6.97 6.41 1mm5A12 HIS 165 HE1 -0.18 -0.02 -0.01 -0.04 7.75 7.49 1mm5A12 HIS 166 H -0.15 0.24 0.20 -0.55 8.41 8.16 1mm5A12 HIS 166 HA 0.04 0.11 0.65 -0.75 4.63 4.67 1mm5A12 HIS 166 HB2 0.06 -0.11 0.12 -0.04 3.26 3.29 1mm5A12 HIS 166 HB3 0.07 0.13 -0.15 -0.04 3.20 3.20 1mm5A12 HIS 166 HD2 0.18 -0.00 -0.06 -0.04 6.97 7.04 1mm5A12 HIS 166 HE1 -0.37 0.00 -0.05 -0.04 7.75 7.29 1mm5A12 HIS 167 H 0.10 0.07 0.12 -0.55 8.41 8.16 1mm5A12 HIS 167 HA 0.01 -0.00 0.37 -0.75 4.63 4.26 1mm5A12 HIS 167 HB2 -0.33 -0.04 -0.34 -0.04 3.26 2.51 1mm5A12 HIS 167 HB3 -0.10 0.11 0.04 -0.04 3.20 3.20 1mm5A12 HIS 167 HD2 -0.21 -0.00 0.00 -0.04 6.97 6.72 1mm5A12 HIS 167 HE1 -0.06 -0.00 0.05 -0.04 7.75 7.70 1mm5A12 HIS 168 H 0.19 0.18 0.20 -0.55 8.41 8.43 1mm5A12 HIS 168 HA 0.07 0.23 0.78 -0.75 4.63 4.95 1mm5A12 HIS 168 HB2 -0.06 -0.05 -0.04 -0.04 3.26 3.08 1mm5A12 HIS 168 HB3 -0.05 -0.03 -0.11 -0.04 3.20 2.97 1mm5A12 HIS 168 HD2 -0.03 -0.07 -0.34 -0.04 6.97 6.49 1mm5A12 HIS 168 HE1 -0.10 0.00 -0.03 -0.04 7.75 7.57 1mm5A12 HIS 169 H 0.14 0.22 0.03 -0.55 8.41 8.26 1mm5A12 HIS 169 HA 0.11 0.17 0.94 -0.75 4.63 5.09 1mm5A12 HIS 169 HB2 0.03 0.03 -0.03 -0.04 3.26 3.25 1mm5A12 HIS 169 HB3 0.05 0.02 0.20 -0.04 3.20 3.42 1mm5A12 HIS 169 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.92 1mm5A12 HIS 169 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 1mm5A12 HIS 170 H 0.24 0.20 -0.14 -0.55 8.41 8.15 1mm5A12 HIS 170 HA 0.14 0.27 0.73 -0.75 4.63 5.01 1mm5A12 HIS 170 HB2 0.09 -0.04 -0.12 -0.04 3.26 3.16 1mm5A12 HIS 170 HB3 0.05 0.02 0.02 -0.04 3.20 3.26 1mm5A12 HIS 170 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.91 1mm5A12 HIS 170 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75