============================================================================= 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 0.261 -29.384 -1.883 -99.200 -91.000 TRP6 6 1.020 2.345 -29.986 -0.953 -99.200 -91.000 PHE 10 1.000 -3.983 -26.070 -0.382 -99.200 -91.000 TRP 18 1.040 -11.656 -16.755 9.420 -99.200 -91.000 TRP6 18 1.020 -12.785 -17.785 11.218 -99.200 -91.000 HIS 23 0.900 3.003 -12.565 5.255 -99.200 -91.000 TYR 24 0.840 3.348 -8.645 12.988 -99.200 -91.000 TYR 27 0.840 5.652 2.495 3.807 -99.200 -91.000 TRP 33 1.040 16.481 12.431 -7.776 -99.200 -91.000 TRP6 33 1.020 17.756 10.445 -7.770 -99.200 -91.000 HIS 34 0.900 18.202 17.221 -0.665 -99.200 -91.000 PHE 37 1.000 24.802 24.521 -7.626 -99.200 -91.000 TYR 39 0.840 16.417 30.220 -0.122 -99.200 -91.000 TYR 47 0.840 22.480 26.337 17.495 -99.200 -91.000 TRP 52 1.040 14.513 10.905 12.095 -99.200 -91.000 TRP6 52 1.020 15.121 9.006 10.835 -99.200 -91.000 PHE 56 1.000 4.879 -2.953 12.986 -99.200 -91.000 TRP 61 1.040 -3.124 -12.948 -0.466 -99.200 -91.000 TRP6 61 1.020 -4.571 -14.447 -1.572 -99.200 -91.000 TRP 67 1.040 0.355 -7.228 -2.238 -99.200 -91.000 TRP6 67 1.020 0.334 -9.473 -2.966 -99.200 -91.000 HIS 68 0.900 -7.427 -1.871 -1.230 -99.200 -91.000 TYR 71 0.840 0.671 4.022 4.143 -99.200 -91.000 PHE 75 1.000 7.042 11.578 10.979 -99.200 -91.000 TRP 79 1.040 1.784 22.193 21.940 -99.200 -91.000 TRP6 79 1.020 -0.309 21.954 23.002 -99.200 -91.000 TRP 82 1.040 -0.817 9.918 19.659 -99.200 -91.000 TRP6 82 1.020 -2.262 8.587 18.352 -99.200 -91.000 TYR 88 0.840 -7.719 3.200 3.054 -99.200 -91.000 TRP 90 1.040 -5.593 -1.416 -6.474 -99.200 -91.000 TRP6 90 1.020 -7.717 -2.147 -5.755 -99.200 -91.000 TRP 94 1.040 3.251 -9.593 -14.838 -99.200 -91.000 TRP6 94 1.020 1.196 -10.691 -14.469 -99.200 -91.000 PHE 102 1.000 15.146 -7.715 -8.401 -99.200 -91.000 HIS 103 0.900 7.756 -11.395 -6.173 -99.200 -91.000 PHE 108 1.000 -4.650 3.819 -7.317 -99.200 -91.000 TRP 118 1.040 -14.145 23.694 11.319 -99.200 -91.000 TRP6 118 1.020 -15.634 23.767 9.491 -99.200 -91.000 TYR 120 0.840 -10.041 12.172 14.791 -99.200 -91.000 TYR 134 0.840 15.871 -5.431 -2.723 -99.200 -91.000 PHE 139 1.000 15.091 0.173 -1.542 -99.200 -91.000 TYR 143 0.840 4.848 7.645 -11.124 -99.200 -91.000 TYR 148 0.840 6.758 19.840 -19.550 -99.200 -91.000 TYR 154 0.840 11.467 11.007 -10.266 -99.200 -91.000 PHE 155 1.000 10.193 12.978 -1.600 -99.200 -91.000 TRP 157 1.040 8.154 4.088 0.428 -99.200 -91.000 TRP6 157 1.020 7.084 6.118 -0.123 -99.200 -91.000 PHE 160 1.000 13.935 -5.533 6.830 -99.200 -91.000 PHE 162 1.000 10.844 -8.968 11.245 -99.200 -91.000 HIS 165 0.900 3.085 -13.064 16.603 -99.200 -91.000 HIS 166 0.900 11.491 -12.349 18.080 -99.200 -91.000 HIS 167 0.900 5.768 -16.551 21.437 -99.200 -91.000 HIS 168 0.900 5.846 -23.134 15.924 -99.200 -91.000 HIS 169 0.900 6.017 -24.925 21.693 -99.200 -91.000 HIS 170 0.900 0.553 -18.728 20.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A13 MET 1 HA -0.19 -0.05 0.21 -0.75 4.52 3.73 1mm5A13 MET 1 HB2 -0.10 0.04 0.05 -0.04 2.15 2.10 1mm5A13 MET 1 HB3 -0.10 -0.05 0.08 -0.04 2.03 1.92 1mm5A13 MET 1 HG2 -0.13 0.01 -0.08 -0.04 2.63 2.40 1mm5A13 MET 1 HG3 -0.25 -0.03 -0.28 -0.04 2.56 1.95 1mm5A13 MET 1 HE3 -0.13 0.01 -0.03 -0.04 2.10 1.90 1mm5A13 ASN 2 H -0.38 0.18 0.03 -0.55 8.53 7.82 1mm5A13 ASN 2 HA -0.07 0.07 0.55 -0.75 4.76 4.55 1mm5A13 ASN 2 HB2 -0.77 0.07 0.18 -0.04 2.88 2.32 1mm5A13 ASN 2 HB3 0.16 -0.13 0.10 -0.04 2.79 2.88 1mm5A13 ASN 2 HD21 0.45 -0.02 -0.03 -0.04 7.03 7.40 1mm5A13 ASN 2 HD22 0.16 0.06 0.00 -0.04 7.74 7.91 1mm5A13 ALA 3 H -0.06 0.58 0.25 -0.55 8.40 8.63 1mm5A13 ALA 3 HA -0.04 0.16 0.51 -0.75 4.34 4.22 1mm5A13 ALA 3 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1mm5A13 ASP 4 H 0.04 0.18 0.14 -0.55 8.40 8.21 1mm5A13 ASP 4 HA 0.10 0.17 0.56 -0.75 4.63 4.70 1mm5A13 ASP 4 HB2 0.04 0.03 0.15 -0.04 2.71 2.89 1mm5A13 ASP 4 HB3 0.06 0.04 -0.00 -0.04 2.70 2.75 1mm5A13 GLU 5 H 0.12 0.04 -0.26 -0.55 8.60 7.95 1mm5A13 GLU 5 HA 0.13 0.11 0.42 -0.75 4.29 4.20 1mm5A13 GLU 5 HB2 0.18 -0.10 0.05 -0.04 2.09 2.19 1mm5A13 GLU 5 HB3 0.32 0.08 -0.04 -0.04 1.99 2.31 1mm5A13 GLU 5 HG2 0.09 -0.02 0.01 -0.04 2.34 2.38 1mm5A13 GLU 5 HG3 0.09 0.04 0.03 -0.04 2.34 2.45 1mm5A13 TRP 6 H 0.42 0.22 -0.58 -0.55 7.97 7.49 1mm5A13 TRP 6 HA -0.11 0.05 0.44 -0.75 4.62 4.25 1mm5A13 TRP 6 HB2 0.05 0.28 0.20 -0.04 3.23 3.73 1mm5A13 TRP 6 HB3 0.18 -0.00 -0.04 -0.04 3.23 3.32 1mm5A13 TRP 6 HD1 0.13 0.00 0.01 -0.04 7.22 7.32 1mm5A13 TRP 6 HE1 -0.03 0.01 0.00 -0.04 10.20 10.14 1mm5A13 TRP 6 HE3 -0.04 -0.20 -0.27 -0.04 7.59 7.04 1mm5A13 TRP 6 HZ2 -0.05 0.02 0.00 -0.04 7.44 7.37 1mm5A13 TRP 6 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 7.00 1mm5A13 TRP 6 HH2 -0.04 0.01 -0.00 -0.04 7.19 7.12 1mm5A13 MET 7 H 0.28 0.21 -0.39 -0.55 8.47 8.02 1mm5A13 MET 7 HA 0.38 0.08 0.43 -0.75 4.52 4.65 1mm5A13 MET 7 HB2 0.14 0.18 0.19 -0.04 2.15 2.62 1mm5A13 MET 7 HB3 0.12 -0.01 0.01 -0.04 2.03 2.11 1mm5A13 MET 7 HG2 0.13 -0.01 0.05 -0.04 2.63 2.76 1mm5A13 MET 7 HG3 0.21 0.10 0.10 -0.04 2.56 2.92 1mm5A13 MET 7 HE3 0.05 -0.00 0.01 -0.04 2.10 2.11 1mm5A13 THR 8 H 0.11 0.33 -0.16 -0.55 8.28 8.02 1mm5A13 THR 8 HA 0.05 0.06 0.42 -0.75 4.39 4.16 1mm5A13 THR 8 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1mm5A13 THR 8 HG23 0.05 0.02 0.05 -0.04 1.22 1.31 1mm5A13 THR 9 H -0.04 0.41 -0.16 -0.55 8.28 7.94 1mm5A13 THR 9 HA -0.11 0.02 0.42 -0.75 4.39 3.97 1mm5A13 THR 9 HB -0.42 -0.02 0.05 -0.04 4.32 3.89 1mm5A13 THR 9 HG23 -0.22 0.02 0.06 -0.04 1.22 1.04 1mm5A13 PHE 10 H -0.03 0.42 -0.41 -0.55 8.34 7.76 1mm5A13 PHE 10 HA -0.08 0.00 0.43 -0.75 4.62 4.23 1mm5A13 PHE 10 HB2 -0.01 0.19 0.24 -0.04 3.15 3.53 1mm5A13 PHE 10 HB3 -0.01 -0.06 0.02 -0.04 3.06 2.97 1mm5A13 PHE 10 HD2 0.02 -0.04 -0.07 -0.04 7.28 7.15 1mm5A13 PHE 10 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.42 1mm5A13 PHE 10 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 1mm5A13 ARG 11 H 0.09 0.42 -0.36 -0.55 8.46 8.06 1mm5A13 ARG 11 HA 0.04 0.03 0.45 -0.75 4.34 4.10 1mm5A13 ARG 11 HB2 0.04 0.10 0.22 -0.04 1.90 2.22 1mm5A13 ARG 11 HB3 0.02 0.02 0.06 -0.04 1.80 1.85 1mm5A13 ARG 11 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 1mm5A13 ARG 11 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.68 1mm5A13 ARG 11 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1mm5A13 ARG 11 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1mm5A13 GLU 12 H 0.00 0.35 -0.16 -0.55 8.60 8.24 1mm5A13 GLU 12 HA 0.01 0.04 0.47 -0.75 4.29 4.06 1mm5A13 GLU 12 HB2 -0.03 0.15 0.19 -0.04 2.09 2.35 1mm5A13 GLU 12 HB3 -0.01 -0.00 0.00 -0.04 1.99 1.93 1mm5A13 GLU 12 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1mm5A13 GLU 12 HG3 -0.01 0.01 0.04 -0.04 2.34 2.33 1mm5A13 ASN 13 H 0.01 0.38 -0.22 -0.55 8.53 8.15 1mm5A13 ASN 13 HA 0.04 0.05 0.46 -0.75 4.76 4.55 1mm5A13 ASN 13 HB2 0.10 0.10 0.23 -0.04 2.88 3.27 1mm5A13 ASN 13 HB3 0.13 0.00 0.00 -0.04 2.79 2.88 1mm5A13 ASN 13 HD21 0.06 0.00 0.01 -0.04 7.03 7.06 1mm5A13 ASN 13 HD22 -0.09 -0.02 -0.01 -0.04 7.74 7.58 1mm5A13 ILE 14 H 0.08 0.54 -0.04 -0.55 8.25 8.28 1mm5A13 ILE 14 HA 0.07 0.07 0.48 -0.75 4.18 4.04 1mm5A13 ILE 14 HB 0.02 0.01 0.13 -0.04 1.89 2.01 1mm5A13 ILE 14 HG12 -0.13 -0.02 0.01 -0.04 1.49 1.30 1mm5A13 ILE 14 HG13 -0.13 -0.00 -0.06 -0.04 1.21 0.97 1mm5A13 ILE 14 HG23 -0.02 0.04 0.09 -0.04 0.93 1.00 1mm5A13 ILE 14 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.85 1mm5A13 ALA 15 H 0.04 0.36 -0.33 -0.55 8.40 7.93 1mm5A13 ALA 15 HA 0.12 0.04 0.52 -0.75 4.34 4.26 1mm5A13 ALA 15 HB3 0.04 0.06 0.12 -0.04 1.41 1.59 1mm5A13 GLN 16 H 0.06 0.46 -0.21 -0.55 8.47 8.23 1mm5A13 GLN 16 HA 0.03 -0.02 0.54 -0.75 4.36 4.15 1mm5A13 GLN 16 HB2 0.02 0.20 0.20 -0.04 2.15 2.53 1mm5A13 GLN 16 HB3 0.03 0.06 0.09 -0.04 2.02 2.17 1mm5A13 GLN 16 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1mm5A13 GLN 16 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1mm5A13 GLN 16 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.92 1mm5A13 GLN 16 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.58 1mm5A13 THR 17 H 0.08 0.43 -0.06 -0.55 8.28 8.18 1mm5A13 THR 17 HA 0.03 0.14 0.36 -0.75 4.39 4.18 1mm5A13 THR 17 HB 0.10 -0.05 0.15 -0.04 4.32 4.48 1mm5A13 THR 17 HG23 0.10 -0.04 0.09 -0.04 1.22 1.33 1mm5A13 TRP 18 H 0.24 0.17 -0.44 -0.55 7.97 7.38 1mm5A13 TRP 18 HA -0.05 0.01 0.43 -0.75 4.62 4.26 1mm5A13 TRP 18 HB2 -0.02 0.26 0.21 -0.04 3.23 3.63 1mm5A13 TRP 18 HB3 -0.03 -0.07 0.15 -0.04 3.23 3.24 1mm5A13 TRP 18 HD1 -0.05 0.02 0.03 -0.04 7.22 7.18 1mm5A13 TRP 18 HE1 -0.03 -0.05 0.00 -0.04 10.20 10.08 1mm5A13 TRP 18 HE3 -0.03 0.02 0.00 -0.04 7.59 7.55 1mm5A13 TRP 18 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 1mm5A13 TRP 18 HZ3 -0.02 -0.03 -0.01 -0.04 7.13 7.03 1mm5A13 TRP 18 HH2 -0.02 -0.04 -0.01 -0.04 7.19 7.08 1mm5A13 GLN 19 H 0.19 0.35 -0.02 -0.55 8.47 8.45 1mm5A13 GLN 19 HA -0.19 -0.04 0.40 -0.75 4.36 3.78 1mm5A13 GLN 19 HB2 0.02 0.11 0.24 -0.04 2.15 2.47 1mm5A13 GLN 19 HB3 -0.05 -0.07 0.01 -0.04 2.02 1.87 1mm5A13 GLN 19 HG2 -0.02 -0.04 0.05 -0.04 2.40 2.35 1mm5A13 GLN 19 HG3 0.11 0.07 0.11 -0.04 2.39 2.64 1mm5A13 GLN 19 HE21 -0.08 0.05 0.01 -0.04 6.97 6.90 1mm5A13 GLN 19 HE22 -0.06 -0.06 -0.01 -0.04 7.69 7.52 1mm5A13 GLN 20 H 0.00 0.28 -0.00 -0.55 8.47 8.21 1mm5A13 GLN 20 HA -0.01 0.04 0.60 -0.75 4.36 4.23 1mm5A13 GLN 20 HB2 -0.00 0.15 0.11 -0.04 2.15 2.37 1mm5A13 GLN 20 HB3 0.03 -0.08 -0.10 -0.04 2.02 1.83 1mm5A13 GLN 20 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.36 1mm5A13 GLN 20 HG3 -0.04 -0.05 -0.06 -0.04 2.39 2.20 1mm5A13 GLN 20 HE21 0.04 0.07 -0.07 -0.04 6.97 6.97 1mm5A13 GLN 20 HE22 -0.04 -0.10 -0.02 -0.04 7.69 7.49 1mm5A13 PRO 21 HA -0.05 0.13 0.41 -0.51 4.44 4.42 1mm5A13 PRO 21 HB2 -0.00 -0.03 0.13 -0.04 2.28 2.34 1mm5A13 PRO 21 HB3 -0.03 0.01 0.13 -0.04 2.02 2.09 1mm5A13 PRO 21 HG2 0.08 -0.09 0.08 -0.04 2.03 2.06 1mm5A13 PRO 21 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 1mm5A13 PRO 21 HD2 0.07 0.03 0.17 -0.04 3.68 3.91 1mm5A13 PRO 21 HD3 -0.01 0.16 0.19 -0.04 3.65 3.96 1mm5A13 GLU 22 H 0.03 0.05 -0.05 -0.55 8.60 8.09 1mm5A13 GLU 22 HA -0.14 0.10 0.40 -0.75 4.29 3.91 1mm5A13 GLU 22 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.98 1mm5A13 GLU 22 HB3 0.01 -0.07 0.08 -0.04 1.99 1.97 1mm5A13 GLU 22 HG2 -0.02 -0.02 0.30 -0.04 2.34 2.56 1mm5A13 GLU 22 HG3 -0.09 0.12 0.17 -0.04 2.34 2.50 1mm5A13 HIS 23 H 0.13 0.18 0.25 -0.55 8.41 8.43 1mm5A13 HIS 23 HA 0.28 0.20 0.80 -0.75 4.63 5.16 1mm5A13 HIS 23 HB2 0.18 -0.06 -0.07 -0.04 3.26 3.27 1mm5A13 HIS 23 HB3 0.19 0.06 0.07 -0.04 3.20 3.49 1mm5A13 HIS 23 HD2 0.18 -0.02 -0.18 -0.04 6.97 6.90 1mm5A13 HIS 23 HE1 0.08 -0.06 -0.02 -0.04 7.75 7.70 1mm5A13 TYR 24 H 0.54 0.51 0.29 -0.55 8.29 9.07 1mm5A13 TYR 24 HA 0.30 0.19 1.03 -0.75 4.56 5.32 1mm5A13 TYR 24 HB2 0.32 0.00 0.24 -0.04 3.06 3.58 1mm5A13 TYR 24 HB3 0.34 0.03 0.03 -0.04 2.98 3.34 1mm5A13 TYR 24 HD2 0.29 -0.09 -0.24 -0.04 7.15 7.07 1mm5A13 TYR 24 HE2 0.05 -0.02 -0.07 -0.04 6.85 6.76 1mm5A13 ASP 25 H 0.23 0.50 0.39 -0.55 8.40 8.97 1mm5A13 ASP 25 HA 0.11 0.34 0.97 -0.75 4.63 5.30 1mm5A13 ASP 25 HB2 0.17 0.07 -0.13 -0.04 2.71 2.78 1mm5A13 ASP 25 HB3 0.13 -0.05 -0.16 -0.04 2.70 2.58 1mm5A13 LEU 26 H -0.00 0.30 0.22 -0.55 8.37 8.34 1mm5A13 LEU 26 HA -0.30 0.34 1.03 -0.75 4.35 4.67 1mm5A13 LEU 26 HB2 0.01 -0.06 0.18 -0.04 1.64 1.72 1mm5A13 LEU 26 HB3 -0.12 0.02 0.03 -0.04 1.64 1.53 1mm5A13 LEU 26 HG -1.02 0.09 -0.28 -0.04 1.64 0.39 1mm5A13 LEU 26 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1mm5A13 LEU 26 HD23 -0.44 0.04 0.08 -0.04 0.89 0.53 1mm5A13 TYR 27 H 0.08 0.35 0.04 -0.55 8.29 8.21 1mm5A13 TYR 27 HA -0.10 0.20 0.78 -0.75 4.56 4.69 1mm5A13 TYR 27 HB2 -0.11 -0.10 0.03 -0.04 3.06 2.83 1mm5A13 TYR 27 HB3 -0.18 0.00 -0.06 -0.04 2.98 2.70 1mm5A13 TYR 27 HD2 -0.41 -0.03 -0.20 -0.04 7.15 6.47 1mm5A13 TYR 27 HE2 -1.72 0.00 -0.19 -0.04 6.85 4.90 1mm5A13 ILE 28 H -0.07 0.62 0.38 -0.55 8.25 8.63 1mm5A13 ILE 28 HA 0.06 0.18 0.90 -0.75 4.18 4.57 1mm5A13 ILE 28 HB 0.04 -0.05 0.02 -0.04 1.89 1.86 1mm5A13 ILE 28 HG12 0.03 0.06 -0.12 -0.04 1.49 1.41 1mm5A13 ILE 28 HG13 -0.01 -0.07 -0.77 -0.04 1.21 0.32 1mm5A13 ILE 28 HG23 0.12 0.03 -0.04 -0.04 0.93 0.99 1mm5A13 ILE 28 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1mm5A13 PRO 29 HA 0.14 0.01 0.51 -0.51 4.44 4.59 1mm5A13 PRO 29 HB2 -0.03 0.06 0.03 -0.04 2.28 2.29 1mm5A13 PRO 29 HB3 -0.09 0.01 0.07 -0.04 2.02 1.98 1mm5A13 PRO 29 HG2 0.00 0.05 0.18 -0.04 2.03 2.22 1mm5A13 PRO 29 HG3 -0.57 0.04 0.11 -0.04 2.03 1.57 1mm5A13 PRO 29 HD2 0.11 0.12 0.26 -0.04 3.68 4.13 1mm5A13 PRO 29 HD3 -0.03 0.13 0.15 -0.04 3.65 3.86 1mm5A13 ALA 30 H 0.14 0.10 0.44 -0.55 8.40 8.53 1mm5A13 ALA 30 HA 0.14 0.13 0.62 -0.75 4.34 4.47 1mm5A13 ALA 30 HB3 0.02 -0.04 0.06 -0.04 1.41 1.41 1mm5A13 ILE 31 H 0.13 0.34 0.19 -0.55 8.25 8.37 1mm5A13 ILE 31 HA 0.17 0.13 0.56 -0.75 4.18 4.28 1mm5A13 ILE 31 HB 0.20 0.02 0.10 -0.04 1.89 2.17 1mm5A13 ILE 31 HG12 0.27 -0.02 -0.20 -0.04 1.49 1.51 1mm5A13 ILE 31 HG13 0.21 -0.03 -0.09 -0.04 1.21 1.26 1mm5A13 ILE 31 HG23 0.17 0.02 -0.08 -0.04 0.93 1.00 1mm5A13 ILE 31 HD13 0.26 0.01 -0.12 -0.04 0.88 0.99 1mm5A13 THR 32 H 0.19 0.22 0.19 -0.55 8.28 8.33 1mm5A13 THR 32 HA 0.34 0.06 0.91 -0.75 4.39 4.94 1mm5A13 THR 32 HB 0.57 0.04 0.22 -0.04 4.32 5.10 1mm5A13 THR 32 HG23 0.27 -0.01 -0.20 -0.04 1.22 1.24 1mm5A13 TRP 33 H 0.23 0.37 0.27 -0.55 7.97 8.29 1mm5A13 TRP 33 HA 0.05 0.12 0.84 -0.75 4.62 4.87 1mm5A13 TRP 33 HB2 -0.01 0.04 0.15 -0.04 3.23 3.37 1mm5A13 TRP 33 HB3 -0.07 -0.05 0.16 -0.04 3.23 3.22 1mm5A13 TRP 33 HD1 0.06 -0.01 -0.06 -0.04 7.22 7.18 1mm5A13 TRP 33 HE1 0.10 -0.02 -0.03 -0.04 10.20 10.22 1mm5A13 TRP 33 HE3 0.04 -0.02 -0.24 -0.04 7.59 7.34 1mm5A13 TRP 33 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.39 1mm5A13 TRP 33 HZ3 0.02 -0.00 -0.07 -0.04 7.13 7.04 1mm5A13 TRP 33 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 1mm5A13 HIS 34 H -0.31 0.21 0.22 -0.55 8.41 7.98 1mm5A13 HIS 34 HA -0.01 0.15 0.96 -0.75 4.63 4.98 1mm5A13 HIS 34 HB2 -0.08 0.00 0.03 -0.04 3.26 3.17 1mm5A13 HIS 34 HB3 -0.11 0.13 -0.02 -0.04 3.20 3.15 1mm5A13 HIS 34 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1mm5A13 HIS 34 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.74 1mm5A13 ALA 35 H 0.21 0.08 0.11 -0.55 8.40 8.26 1mm5A13 ALA 35 HA -0.01 0.18 0.60 -0.75 4.34 4.35 1mm5A13 ALA 35 HB3 0.07 -0.02 0.02 -0.04 1.41 1.44 1mm5A13 ARG 36 H 0.02 0.09 0.12 -0.55 8.46 8.15 1mm5A13 ARG 36 HA -0.21 0.21 0.68 -0.75 4.34 4.26 1mm5A13 ARG 36 HB2 0.13 -0.05 0.16 -0.04 1.90 2.11 1mm5A13 ARG 36 HB3 -0.13 0.04 -0.01 -0.04 1.80 1.66 1mm5A13 ARG 36 HG2 -0.08 0.02 0.03 -0.04 1.67 1.60 1mm5A13 ARG 36 HG3 -0.08 0.03 -0.05 -0.04 1.67 1.54 1mm5A13 ARG 36 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1mm5A13 ARG 36 HD3 0.09 -0.03 0.04 -0.04 3.22 3.28 1mm5A13 PHE 37 H 0.17 0.04 -0.00 -0.55 8.34 8.00 1mm5A13 PHE 37 HA -0.04 0.26 0.90 -0.75 4.62 4.99 1mm5A13 PHE 37 HB2 -0.00 -0.03 0.17 -0.04 3.15 3.25 1mm5A13 PHE 37 HB3 -0.02 0.04 0.10 -0.04 3.06 3.14 1mm5A13 PHE 37 HD2 -0.02 -0.04 -0.04 -0.04 7.28 7.14 1mm5A13 PHE 37 HE2 -0.02 0.00 -0.03 -0.04 7.38 7.29 1mm5A13 PHE 37 HZ -0.02 0.00 -0.02 -0.04 7.32 7.24 1mm5A13 ALA 38 H -0.03 0.24 -0.18 -0.55 8.40 7.88 1mm5A13 ALA 38 HA 0.11 0.18 0.79 -0.75 4.34 4.67 1mm5A13 ALA 38 HB3 0.07 0.03 -0.06 -0.04 1.41 1.41 1mm5A13 TYR 39 H 0.20 0.15 0.09 -0.55 8.29 8.19 1mm5A13 TYR 39 HA 0.04 0.09 0.47 -0.75 4.56 4.41 1mm5A13 TYR 39 HB2 0.04 -0.00 0.15 -0.04 3.06 3.21 1mm5A13 TYR 39 HB3 0.04 -0.00 0.22 -0.04 2.98 3.20 1mm5A13 TYR 39 HD2 0.03 -0.01 -0.19 -0.04 7.15 6.95 1mm5A13 TYR 39 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1mm5A13 ASP 40 H -0.00 0.36 0.34 -0.55 8.40 8.55 1mm5A13 ASP 40 HA 0.12 0.12 0.55 -0.75 4.63 4.67 1mm5A13 ASP 40 HB2 0.03 -0.07 0.08 -0.04 2.71 2.71 1mm5A13 ASP 40 HB3 0.00 0.07 0.06 -0.04 2.70 2.79 1mm5A13 LYS 41 H 0.11 0.19 0.11 -0.55 8.42 8.27 1mm5A13 LYS 41 HA 0.14 0.20 0.72 -0.75 4.32 4.63 1mm5A13 LYS 41 HB2 0.12 0.02 0.09 -0.04 1.87 2.05 1mm5A13 LYS 41 HB3 0.09 0.03 0.14 -0.04 1.79 2.02 1mm5A13 LYS 41 HG2 0.09 0.02 0.10 -0.04 1.46 1.63 1mm5A13 LYS 41 HG3 0.12 0.02 0.02 -0.04 1.46 1.58 1mm5A13 LYS 41 HD2 0.07 0.00 0.02 -0.04 1.69 1.74 1mm5A13 LYS 41 HD3 0.07 0.00 0.05 -0.04 1.68 1.77 1mm5A13 LYS 41 HE2 0.06 0.00 0.01 -0.04 2.99 3.02 1mm5A13 LYS 41 HE3 0.05 -0.00 0.01 -0.04 2.99 3.00 1mm5A13 GLU 42 H 0.05 0.06 -0.54 -0.55 8.60 7.62 1mm5A13 GLU 42 HA 0.05 0.17 0.45 -0.75 4.29 4.21 1mm5A13 GLU 42 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1mm5A13 GLU 42 HB3 0.01 -0.10 0.06 -0.04 1.99 1.92 1mm5A13 GLU 42 HG2 0.02 -0.14 -0.18 -0.04 2.34 2.00 1mm5A13 GLU 42 HG3 0.03 0.07 -0.05 -0.04 2.34 2.34 1mm5A13 LYS 43 H 0.02 0.10 -0.05 -0.55 8.42 7.93 1mm5A13 LYS 43 HA 0.02 0.02 0.26 -0.75 4.32 3.87 1mm5A13 LYS 43 HB2 0.06 0.32 -0.31 -0.04 1.87 1.89 1mm5A13 LYS 43 HB3 0.04 -0.00 0.18 -0.04 1.79 1.98 1mm5A13 LYS 43 HG2 0.06 -0.07 -0.15 -0.04 1.46 1.26 1mm5A13 LYS 43 HG3 0.06 0.04 -0.10 -0.04 1.46 1.42 1mm5A13 LYS 43 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1mm5A13 LYS 43 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 1mm5A13 LYS 43 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 1mm5A13 LYS 43 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 1mm5A13 THR 44 H 0.01 -0.04 -0.31 -0.55 8.28 7.40 1mm5A13 THR 44 HA 0.01 -0.03 0.21 -0.75 4.39 3.82 1mm5A13 THR 44 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 1mm5A13 THR 44 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 1mm5A13 ASP 45 H 0.04 0.26 -0.61 -0.55 8.40 7.54 1mm5A13 ASP 45 HA 0.04 -0.04 0.47 -0.75 4.63 4.35 1mm5A13 ASP 45 HB2 0.07 0.14 -0.40 -0.04 2.71 2.47 1mm5A13 ASP 45 HB3 0.12 -0.02 -0.03 -0.04 2.70 2.73 1mm5A13 ARG 46 H -0.01 0.12 0.10 -0.55 8.46 8.13 1mm5A13 ARG 46 HA 0.06 0.16 0.82 -0.75 4.34 4.63 1mm5A13 ARG 46 HB2 -0.01 0.04 -0.04 -0.04 1.90 1.85 1mm5A13 ARG 46 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1mm5A13 ARG 46 HG2 -0.11 0.01 0.13 -0.04 1.67 1.66 1mm5A13 ARG 46 HG3 -0.05 0.03 -0.02 -0.04 1.67 1.58 1mm5A13 ARG 46 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1mm5A13 ARG 46 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1mm5A13 TYR 47 H 0.12 0.10 0.15 -0.55 8.29 8.10 1mm5A13 TYR 47 HA 0.03 0.11 0.53 -0.75 4.56 4.47 1mm5A13 TYR 47 HB2 0.03 0.02 -0.27 -0.04 3.06 2.81 1mm5A13 TYR 47 HB3 0.03 -0.01 -0.08 -0.04 2.98 2.88 1mm5A13 TYR 47 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.02 1mm5A13 TYR 47 HE2 0.02 -0.03 0.01 -0.04 6.85 6.80 1mm5A13 ASN 48 H 0.16 0.10 0.18 -0.55 8.53 8.42 1mm5A13 ASN 48 HA 0.12 0.10 0.66 -0.75 4.76 4.88 1mm5A13 ASN 48 HB2 0.10 -0.01 0.17 -0.04 2.88 3.10 1mm5A13 ASN 48 HB3 0.09 0.01 0.15 -0.04 2.79 2.99 1mm5A13 ASN 48 HD21 0.07 -0.02 0.02 -0.04 7.03 7.05 1mm5A13 ASN 48 HD22 0.06 -0.00 0.02 -0.04 7.74 7.78 1mm5A13 GLU 49 H 0.10 0.18 0.25 -0.55 8.60 8.58 1mm5A13 GLU 49 HA 0.10 0.14 0.82 -0.75 4.29 4.60 1mm5A13 GLU 49 HB2 0.10 0.05 0.06 -0.04 2.09 2.26 1mm5A13 GLU 49 HB3 0.07 0.00 -0.03 -0.04 1.99 2.00 1mm5A13 GLU 49 HG2 0.09 -0.04 0.03 -0.04 2.34 2.38 1mm5A13 GLU 49 HG3 0.08 0.01 -0.08 -0.04 2.34 2.31 1mm5A13 ARG 50 H 0.16 0.14 0.17 -0.55 8.46 8.37 1mm5A13 ARG 50 HA 0.13 0.19 0.94 -0.75 4.34 4.85 1mm5A13 ARG 50 HB2 0.17 -0.03 0.09 -0.04 1.90 2.10 1mm5A13 ARG 50 HB3 0.14 0.09 0.08 -0.04 1.80 2.06 1mm5A13 ARG 50 HG2 0.11 -0.06 -0.31 -0.04 1.67 1.38 1mm5A13 ARG 50 HG3 0.11 -0.02 -0.03 -0.04 1.67 1.68 1mm5A13 ARG 50 HD2 0.09 0.04 0.03 -0.04 3.22 3.34 1mm5A13 ARG 50 HD3 0.09 0.01 -0.09 -0.04 3.22 3.19 1mm5A13 PRO 51 HA 0.20 0.05 0.45 -0.51 4.44 4.62 1mm5A13 PRO 51 HB2 0.12 0.15 0.13 -0.04 2.28 2.64 1mm5A13 PRO 51 HB3 0.13 -0.02 0.09 -0.04 2.02 2.18 1mm5A13 PRO 51 HG2 0.24 0.01 0.02 -0.04 2.03 2.27 1mm5A13 PRO 51 HG3 0.16 -0.02 0.11 -0.04 2.03 2.25 1mm5A13 PRO 51 HD2 0.15 0.06 0.22 -0.04 3.68 4.07 1mm5A13 PRO 51 HD3 0.14 0.14 0.20 -0.04 3.65 4.09 1mm5A13 TRP 52 H 0.19 0.14 0.24 -0.55 7.97 7.99 1mm5A13 TRP 52 HA -0.19 0.20 0.91 -0.75 4.62 4.79 1mm5A13 TRP 52 HB2 -0.06 -0.05 0.07 -0.04 3.23 3.16 1mm5A13 TRP 52 HB3 -0.11 0.07 0.10 -0.04 3.23 3.25 1mm5A13 TRP 52 HD1 0.02 0.11 -0.41 -0.04 7.22 6.90 1mm5A13 TRP 52 HE1 0.04 -0.03 -0.02 -0.04 10.20 10.15 1mm5A13 TRP 52 HE3 -0.04 0.07 0.11 -0.04 7.59 7.70 1mm5A13 TRP 52 HZ2 0.05 -0.02 0.02 -0.04 7.44 7.44 1mm5A13 TRP 52 HZ3 0.01 0.01 0.08 -0.04 7.13 7.19 1mm5A13 TRP 52 HH2 0.04 0.05 0.05 -0.04 7.19 7.30 1mm5A13 GLY 53 H -0.29 0.21 0.22 -0.55 8.43 8.03 1mm5A13 GLY 53 HA2 -0.19 0.10 0.73 -0.51 4.01 4.14 1mm5A13 GLY 53 HA3 -0.74 0.12 0.48 -0.51 4.01 3.35 1mm5A13 GLY 54 H -0.03 0.49 0.34 -0.55 8.43 8.68 1mm5A13 GLY 54 HA2 0.05 0.18 0.81 -0.51 4.01 4.54 1mm5A13 GLY 54 HA3 0.06 0.03 0.36 -0.51 4.01 3.95 1mm5A13 GLY 55 H 0.08 0.50 0.34 -0.55 8.43 8.80 1mm5A13 GLY 55 HA2 0.12 0.18 1.09 -0.51 4.01 4.89 1mm5A13 GLY 55 HA3 0.11 -0.04 0.36 -0.51 4.01 3.93 1mm5A13 PHE 56 H 0.19 0.78 0.33 -0.55 8.34 9.10 1mm5A13 PHE 56 HA 0.09 0.29 0.90 -0.75 4.62 5.15 1mm5A13 PHE 56 HB2 0.03 -0.05 -0.19 -0.04 3.15 2.90 1mm5A13 PHE 56 HB3 -0.01 -0.04 0.12 -0.04 3.06 3.09 1mm5A13 PHE 56 HD2 -0.01 -0.02 0.10 -0.04 7.28 7.32 1mm5A13 PHE 56 HE2 -0.06 -0.06 0.05 -0.04 7.38 7.27 1mm5A13 PHE 56 HZ 0.24 -0.04 -0.01 -0.04 7.32 7.46 1mm5A13 GLY 57 H 0.33 0.50 0.33 -0.55 8.43 9.03 1mm5A13 GLY 57 HA2 0.12 0.09 0.62 -0.51 4.01 4.32 1mm5A13 GLY 57 HA3 0.15 0.02 0.56 -0.51 4.01 4.23 1mm5A13 LEU 58 H 0.07 0.29 0.33 -0.55 8.37 8.52 1mm5A13 LEU 58 HA 0.12 0.22 1.01 -0.75 4.35 4.95 1mm5A13 LEU 58 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 1mm5A13 LEU 58 HB3 0.04 0.01 0.23 -0.04 1.64 1.88 1mm5A13 LEU 58 HG -0.01 -0.19 -0.42 -0.04 1.64 0.98 1mm5A13 LEU 58 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 1mm5A13 LEU 58 HD23 -0.08 0.08 0.10 -0.04 0.89 0.95 1mm5A13 SER 59 H 0.10 0.23 0.24 -0.55 8.46 8.48 1mm5A13 SER 59 HA 0.05 0.06 0.86 -0.75 4.49 4.70 1mm5A13 SER 59 HB2 0.16 0.04 -0.04 -0.04 3.95 4.06 1mm5A13 SER 59 HB3 0.20 -0.01 -0.30 -0.04 3.93 3.78 1mm5A13 ARG 60 H -0.14 0.37 0.20 -0.55 8.46 8.33 1mm5A13 ARG 60 HA -0.24 0.20 0.90 -0.75 4.34 4.44 1mm5A13 ARG 60 HB2 -0.17 0.20 0.14 -0.04 1.90 2.03 1mm5A13 ARG 60 HB3 -0.33 -0.07 0.12 -0.04 1.80 1.48 1mm5A13 ARG 60 HG2 -0.15 0.16 -0.10 -0.04 1.67 1.54 1mm5A13 ARG 60 HG3 -0.13 -0.06 -0.08 -0.04 1.67 1.35 1mm5A13 ARG 60 HD2 -0.34 -0.07 0.07 -0.04 3.22 2.84 1mm5A13 ARG 60 HD3 -0.29 0.11 0.12 -0.04 3.22 3.12 1mm5A13 TRP 61 H -0.74 0.26 0.21 -0.55 7.97 7.16 1mm5A13 TRP 61 HA -0.67 0.24 1.00 -0.75 4.62 4.44 1mm5A13 TRP 61 HB2 -0.63 0.06 0.08 -0.04 3.23 2.70 1mm5A13 TRP 61 HB3 -1.89 0.02 -0.13 -0.04 3.23 1.18 1mm5A13 TRP 61 HD1 -0.32 0.01 -0.09 -0.04 7.22 6.78 1mm5A13 TRP 61 HE1 -0.05 0.04 0.01 -0.04 10.20 10.16 1mm5A13 TRP 61 HE3 -0.05 0.14 -0.80 -0.04 7.59 6.83 1mm5A13 TRP 61 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1mm5A13 TRP 61 HZ3 0.01 -0.08 -0.17 -0.04 7.13 6.86 1mm5A13 TRP 61 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 1mm5A13 ASP 62 H 0.06 0.57 0.25 -0.55 8.40 8.73 1mm5A13 ASP 62 HA -0.13 0.20 0.83 -0.75 4.63 4.77 1mm5A13 ASP 62 HB2 0.03 -0.05 0.03 -0.04 2.71 2.68 1mm5A13 ASP 62 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1mm5A13 GLU 63 H 0.08 0.21 0.19 -0.55 8.60 8.53 1mm5A13 GLU 63 HA 0.53 0.12 0.39 -0.75 4.29 4.58 1mm5A13 GLU 63 HB2 0.13 0.02 0.18 -0.04 2.09 2.38 1mm5A13 GLU 63 HB3 0.13 0.02 0.01 -0.04 1.99 2.10 1mm5A13 GLU 63 HG2 0.21 0.01 0.15 -0.04 2.34 2.67 1mm5A13 GLU 63 HG3 0.26 0.03 0.08 -0.04 2.34 2.66 1mm5A13 LYS 64 H 0.15 -0.03 -0.58 -0.55 8.42 7.41 1mm5A13 LYS 64 HA 0.15 0.19 0.63 -0.75 4.32 4.53 1mm5A13 LYS 64 HB2 0.11 -0.06 0.02 -0.04 1.87 1.90 1mm5A13 LYS 64 HB3 0.12 0.01 0.05 -0.04 1.79 1.93 1mm5A13 LYS 64 HG2 0.12 0.04 0.07 -0.04 1.46 1.65 1mm5A13 LYS 64 HG3 0.11 0.03 0.04 -0.04 1.46 1.60 1mm5A13 LYS 64 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.70 1mm5A13 LYS 64 HD3 0.10 -0.01 0.00 -0.04 1.68 1.74 1mm5A13 LYS 64 HE2 0.08 0.01 -0.00 -0.04 2.99 3.04 1mm5A13 LYS 64 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.01 1mm5A13 GLY 65 H 0.24 0.27 -0.65 -0.55 8.43 7.74 1mm5A13 GLY 65 HA2 0.31 0.04 0.32 -0.51 4.01 4.17 1mm5A13 GLY 65 HA3 0.26 0.05 0.40 -0.51 4.01 4.21 1mm5A13 ASN 66 H 0.25 0.25 0.05 -0.55 8.53 8.54 1mm5A13 ASN 66 HA 0.10 0.31 1.02 -0.75 4.76 5.43 1mm5A13 ASN 66 HB2 -0.00 -0.04 -0.16 -0.04 2.88 2.64 1mm5A13 ASN 66 HB3 -0.26 -0.09 -0.07 -0.04 2.79 2.33 1mm5A13 ASN 66 HD21 -1.48 0.01 -0.01 -0.04 7.03 5.51 1mm5A13 ASN 66 HD22 -1.00 -0.13 0.08 -0.04 7.74 6.64 1mm5A13 TRP 67 H -0.11 0.38 0.26 -0.55 7.97 7.94 1mm5A13 TRP 67 HA 0.02 0.27 1.13 -0.75 4.62 5.28 1mm5A13 TRP 67 HB2 -0.00 0.01 0.01 -0.04 3.23 3.21 1mm5A13 TRP 67 HB3 0.00 -0.08 0.08 -0.04 3.23 3.19 1mm5A13 TRP 67 HD1 0.09 -0.05 -0.16 -0.04 7.22 7.06 1mm5A13 TRP 67 HE1 0.10 -0.03 -0.17 -0.04 10.20 10.06 1mm5A13 TRP 67 HE3 0.11 -0.07 -0.42 -0.04 7.59 7.17 1mm5A13 TRP 67 HZ2 0.05 -0.00 -0.14 -0.04 7.44 7.30 1mm5A13 TRP 67 HZ3 0.02 -0.02 -0.08 -0.04 7.13 7.01 1mm5A13 TRP 67 HH2 -0.12 -0.00 -0.10 -0.04 7.19 6.93 1mm5A13 HIS 68 H -0.18 0.31 0.04 -0.55 8.41 8.03 1mm5A13 HIS 68 HA -0.04 0.52 1.15 -0.75 4.63 5.50 1mm5A13 HIS 68 HB2 -0.48 -0.09 -0.13 -0.04 3.26 2.53 1mm5A13 HIS 68 HB3 -0.14 -0.03 -0.03 -0.04 3.20 2.96 1mm5A13 HIS 68 HD2 0.28 0.28 -0.08 -0.04 6.97 7.40 1mm5A13 HIS 68 HE1 0.23 -0.01 -0.06 -0.04 7.75 7.86 1mm5A13 GLY 69 H 0.13 0.42 0.34 -0.55 8.43 8.78 1mm5A13 GLY 69 HA2 -0.04 0.07 0.50 -0.51 4.01 4.03 1mm5A13 GLY 69 HA3 0.06 0.07 0.52 -0.51 4.01 4.15 1mm5A13 LEU 70 H 0.02 0.31 0.29 -0.55 8.37 8.44 1mm5A13 LEU 70 HA -0.09 0.46 1.07 -0.75 4.35 5.03 1mm5A13 LEU 70 HB2 -0.14 -0.02 -0.12 -0.04 1.64 1.32 1mm5A13 LEU 70 HB3 -0.10 -0.03 0.02 -0.04 1.64 1.49 1mm5A13 LEU 70 HG -0.59 0.03 -0.14 -0.04 1.64 0.90 1mm5A13 LEU 70 HD13 -0.48 0.02 -0.13 -0.04 0.93 0.29 1mm5A13 LEU 70 HD23 -0.24 0.01 -0.18 -0.04 0.89 0.43 1mm5A13 TYR 71 H -0.46 0.18 0.25 -0.55 8.29 7.70 1mm5A13 TYR 71 HA -0.00 0.05 0.80 -0.75 4.56 4.65 1mm5A13 TYR 71 HB2 -0.11 -0.02 -0.15 -0.04 3.06 2.73 1mm5A13 TYR 71 HB3 0.01 0.08 -0.25 -0.04 2.98 2.78 1mm5A13 TYR 71 HD2 -0.22 0.04 -0.17 -0.04 7.15 6.76 1mm5A13 TYR 71 HE2 -0.22 0.01 -0.28 -0.04 6.85 6.32 1mm5A13 ALA 72 H 0.07 0.37 0.18 -0.55 8.40 8.47 1mm5A13 ALA 72 HA -0.09 0.31 0.89 -0.75 4.34 4.71 1mm5A13 ALA 72 HB3 0.01 -0.02 0.15 -0.04 1.41 1.51 1mm5A13 MET 73 H 0.00 0.55 0.41 -0.55 8.47 8.88 1mm5A13 MET 73 HA 0.11 0.20 1.19 -0.75 4.52 5.26 1mm5A13 MET 73 HB2 0.05 0.02 0.01 -0.04 2.15 2.19 1mm5A13 MET 73 HB3 0.08 0.01 0.02 -0.04 2.03 2.10 1mm5A13 MET 73 HG2 0.16 0.00 -0.23 -0.04 2.63 2.52 1mm5A13 MET 73 HG3 0.10 0.14 -0.36 -0.04 2.56 2.40 1mm5A13 MET 73 HE3 -0.28 0.01 -0.14 -0.04 2.10 1.65 1mm5A13 ALA 74 H 0.13 0.52 0.34 -0.55 8.40 8.83 1mm5A13 ALA 74 HA 0.26 0.15 0.74 -0.75 4.34 4.73 1mm5A13 ALA 74 HB3 0.12 -0.00 0.03 -0.04 1.41 1.52 1mm5A13 PHE 75 H 0.32 0.26 0.11 -0.55 8.34 8.48 1mm5A13 PHE 75 HA 0.08 0.15 0.96 -0.75 4.62 5.05 1mm5A13 PHE 75 HB2 0.03 0.15 0.03 -0.04 3.15 3.32 1mm5A13 PHE 75 HB3 0.04 -0.01 -0.07 -0.04 3.06 2.98 1mm5A13 PHE 75 HD2 -0.00 0.02 -0.28 -0.04 7.28 6.98 1mm5A13 PHE 75 HE2 -0.10 0.03 -0.16 -0.04 7.38 7.11 1mm5A13 PHE 75 HZ -0.23 0.00 -0.08 -0.04 7.32 6.97 1mm5A13 LYS 76 H -0.03 0.30 0.18 -0.55 8.42 8.32 1mm5A13 LYS 76 HA 0.19 0.14 0.75 -0.75 4.32 4.65 1mm5A13 LYS 76 HB2 0.05 0.09 0.24 -0.04 1.87 2.21 1mm5A13 LYS 76 HB3 0.10 0.06 0.04 -0.04 1.79 1.94 1mm5A13 LYS 76 HG2 0.13 0.00 -0.03 -0.04 1.46 1.53 1mm5A13 LYS 76 HG3 0.06 -0.02 -0.00 -0.04 1.46 1.46 1mm5A13 LYS 76 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 1mm5A13 LYS 76 HD3 0.06 -0.02 -0.03 -0.04 1.68 1.66 1mm5A13 LYS 76 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1mm5A13 LYS 76 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 1mm5A13 ASP 77 H 0.17 0.49 0.35 -0.55 8.40 8.87 1mm5A13 ASP 77 HA 0.15 0.25 0.87 -0.75 4.63 5.15 1mm5A13 ASP 77 HB2 0.16 0.14 0.11 -0.04 2.71 3.07 1mm5A13 ASP 77 HB3 0.16 -0.27 0.18 -0.04 2.70 2.73 1mm5A13 SER 78 H 0.16 0.19 0.18 -0.55 8.46 8.44 1mm5A13 SER 78 HA 0.11 0.20 0.68 -0.75 4.49 4.73 1mm5A13 SER 78 HB2 0.13 0.04 0.13 -0.04 3.95 4.20 1mm5A13 SER 78 HB3 0.12 0.06 0.11 -0.04 3.93 4.17 1mm5A13 TRP 79 H 0.30 0.02 -0.13 -0.55 7.97 7.61 1mm5A13 TRP 79 HA 0.03 0.24 0.70 -0.75 4.62 4.83 1mm5A13 TRP 79 HB2 0.02 -0.06 0.07 -0.04 3.23 3.23 1mm5A13 TRP 79 HB3 0.02 0.03 0.07 -0.04 3.23 3.32 1mm5A13 TRP 79 HD1 0.02 -0.02 -0.07 -0.04 7.22 7.11 1mm5A13 TRP 79 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.17 1mm5A13 TRP 79 HE3 0.01 -0.00 0.03 -0.04 7.59 7.59 1mm5A13 TRP 79 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1mm5A13 TRP 79 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 1mm5A13 TRP 79 HH2 0.01 -0.00 0.01 -0.04 7.19 7.17 1mm5A13 ASN 80 H 0.12 0.18 -0.72 -0.55 8.53 7.57 1mm5A13 ASN 80 HA 0.09 0.06 0.24 -0.75 4.76 4.39 1mm5A13 ASN 80 HB2 -0.07 0.11 -0.35 -0.04 2.88 2.53 1mm5A13 ASN 80 HB3 0.03 -0.02 0.23 -0.04 2.79 2.99 1mm5A13 ASN 80 HD21 -0.14 0.01 -0.15 -0.04 7.03 6.70 1mm5A13 ASN 80 HD22 -0.06 -0.01 -0.03 -0.04 7.74 7.61 1mm5A13 LYS 81 H 0.20 -0.02 -0.21 -0.55 8.42 7.83 1mm5A13 LYS 81 HA 0.23 0.23 0.87 -0.75 4.32 4.90 1mm5A13 LYS 81 HB2 0.02 0.05 0.01 -0.04 1.87 1.92 1mm5A13 LYS 81 HB3 0.23 0.15 -0.19 -0.04 1.79 1.94 1mm5A13 LYS 81 HG2 0.21 -0.26 -0.12 -0.04 1.46 1.26 1mm5A13 LYS 81 HG3 0.09 0.04 -0.26 -0.04 1.46 1.29 1mm5A13 LYS 81 HD2 0.05 0.08 -0.06 -0.04 1.69 1.71 1mm5A13 LYS 81 HD3 0.17 -0.03 -0.05 -0.04 1.68 1.73 1mm5A13 LYS 81 HE2 -0.00 -0.07 -0.03 -0.04 2.99 2.85 1mm5A13 LYS 81 HE3 -0.00 0.03 -0.11 -0.04 2.99 2.87 1mm5A13 TRP 82 H -0.05 0.21 0.15 -0.55 7.97 7.73 1mm5A13 TRP 82 HA 0.09 0.34 1.02 -0.75 4.62 5.31 1mm5A13 TRP 82 HB2 0.06 -0.03 -0.08 -0.04 3.23 3.14 1mm5A13 TRP 82 HB3 0.05 0.00 -0.09 -0.04 3.23 3.15 1mm5A13 TRP 82 HD1 0.05 -0.00 0.04 -0.04 7.22 7.27 1mm5A13 TRP 82 HE1 0.04 0.02 0.04 -0.04 10.20 10.26 1mm5A13 TRP 82 HE3 0.04 -0.02 -0.19 -0.04 7.59 7.38 1mm5A13 TRP 82 HZ2 0.03 0.01 0.01 -0.04 7.44 7.45 1mm5A13 TRP 82 HZ3 0.03 -0.03 -0.02 -0.04 7.13 7.07 1mm5A13 TRP 82 HH2 0.03 -0.00 -0.00 -0.04 7.19 7.18 1mm5A13 GLU 83 H 0.23 0.64 0.28 -0.55 8.60 9.21 1mm5A13 GLU 83 HA -0.14 0.24 0.99 -0.75 4.29 4.63 1mm5A13 GLU 83 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 1mm5A13 GLU 83 HB3 0.05 -0.05 0.21 -0.04 1.99 2.17 1mm5A13 GLU 83 HG2 -0.11 0.17 0.13 -0.04 2.34 2.49 1mm5A13 GLU 83 HG3 -0.07 -0.07 0.01 -0.04 2.34 2.16 1mm5A13 PRO 84 HA 0.20 0.25 0.57 -0.51 4.44 4.95 1mm5A13 PRO 84 HB2 0.17 -0.01 -0.02 -0.04 2.28 2.38 1mm5A13 PRO 84 HB3 0.56 0.00 0.03 -0.04 2.02 2.57 1mm5A13 PRO 84 HG2 -0.04 -0.03 0.09 -0.04 2.03 2.01 1mm5A13 PRO 84 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 1mm5A13 PRO 84 HD2 -0.25 0.11 0.33 -0.04 3.68 3.84 1mm5A13 PRO 84 HD3 -0.47 0.29 0.06 -0.04 3.65 3.49 1mm5A13 ILE 85 H 0.03 0.12 0.26 -0.55 8.25 8.11 1mm5A13 ILE 85 HA -0.11 0.26 0.90 -0.75 4.18 4.48 1mm5A13 ILE 85 HB -0.08 0.08 -0.17 -0.04 1.89 1.67 1mm5A13 ILE 85 HG12 -0.21 -0.09 -0.42 -0.04 1.49 0.73 1mm5A13 ILE 85 HG13 -0.13 0.06 -0.69 -0.04 1.21 0.40 1mm5A13 ILE 85 HG23 -0.04 0.01 0.13 -0.04 0.93 0.98 1mm5A13 ILE 85 HD13 -0.09 0.00 -0.20 -0.04 0.88 0.54 1mm5A13 ALA 86 H -0.20 0.55 0.29 -0.55 8.40 8.49 1mm5A13 ALA 86 HA -0.48 0.43 1.02 -0.75 4.34 4.56 1mm5A13 ALA 86 HB3 -0.28 -0.00 0.03 -0.04 1.41 1.12 1mm5A13 GLY 87 H -1.45 0.36 0.31 -0.55 8.43 7.10 1mm5A13 GLY 87 HA2 -0.40 0.30 1.25 -0.51 4.01 4.64 1mm5A13 GLY 87 HA3 -0.69 0.01 0.22 -0.51 4.01 3.03 1mm5A13 TYR 88 H 0.06 0.49 0.30 -0.55 8.29 8.59 1mm5A13 TYR 88 HA 0.06 0.35 0.94 -0.75 4.56 5.15 1mm5A13 TYR 88 HB2 0.21 -0.08 0.21 -0.04 3.06 3.36 1mm5A13 TYR 88 HB3 0.16 0.02 0.04 -0.04 2.98 3.17 1mm5A13 TYR 88 HD2 -0.04 0.03 0.00 -0.04 7.15 7.10 1mm5A13 TYR 88 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1mm5A13 GLY 89 H 0.29 0.69 0.36 -0.55 8.43 9.22 1mm5A13 GLY 89 HA2 0.32 0.12 0.90 -0.51 4.01 4.84 1mm5A13 GLY 89 HA3 0.31 -0.00 0.25 -0.51 4.01 4.06 1mm5A13 TRP 90 H 0.22 0.74 0.40 -0.55 7.97 8.79 1mm5A13 TRP 90 HA 0.10 0.46 1.19 -0.75 4.62 5.62 1mm5A13 TRP 90 HB2 -0.15 -0.05 -0.05 -0.04 3.23 2.95 1mm5A13 TRP 90 HB3 -0.80 -0.03 0.24 -0.04 3.23 2.60 1mm5A13 TRP 90 HD1 -0.22 -0.03 -0.43 -0.04 7.22 6.49 1mm5A13 TRP 90 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 1mm5A13 TRP 90 HE3 -1.28 -0.01 -0.05 -0.04 7.59 6.22 1mm5A13 TRP 90 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 1mm5A13 TRP 90 HZ3 -0.45 -0.01 -0.05 -0.04 7.13 6.58 1mm5A13 TRP 90 HH2 -0.08 -0.02 -0.04 -0.04 7.19 7.01 1mm5A13 GLU 91 H 0.03 0.49 0.31 -0.55 8.60 8.88 1mm5A13 GLU 91 HA 0.21 0.23 0.81 -0.75 4.29 4.79 1mm5A13 GLU 91 HB2 0.14 -0.00 -0.22 -0.04 2.09 1.97 1mm5A13 GLU 91 HB3 0.10 -0.09 -0.20 -0.04 1.99 1.75 1mm5A13 GLU 91 HG2 0.15 -0.11 -0.44 -0.04 2.34 1.90 1mm5A13 GLU 91 HG3 0.16 0.19 -0.32 -0.04 2.34 2.33 1mm5A13 SER 92 H 0.12 0.45 0.30 -0.55 8.46 8.78 1mm5A13 SER 92 HA 0.13 0.18 1.09 -0.75 4.49 5.13 1mm5A13 SER 92 HB2 0.06 0.12 0.12 -0.04 3.95 4.21 1mm5A13 SER 92 HB3 0.13 -0.01 0.09 -0.04 3.93 4.10 1mm5A13 THR 93 H 0.05 0.17 0.03 -0.55 8.28 7.98 1mm5A13 THR 93 HA 0.02 0.05 0.39 -0.75 4.39 4.09 1mm5A13 THR 93 HB -0.53 -0.02 -0.10 -0.04 4.32 3.62 1mm5A13 THR 93 HG23 -0.26 0.01 -0.09 -0.04 1.22 0.84 1mm5A13 TRP 94 H 0.18 0.30 0.11 -0.55 7.97 8.01 1mm5A13 TRP 94 HA -0.03 0.11 0.91 -0.75 4.62 4.85 1mm5A13 TRP 94 HB2 -0.01 0.05 -0.02 -0.04 3.23 3.21 1mm5A13 TRP 94 HB3 -0.03 -0.02 0.17 -0.04 3.23 3.31 1mm5A13 TRP 94 HD1 -0.02 -0.05 -0.07 -0.04 7.22 7.04 1mm5A13 TRP 94 HE1 -0.00 -0.05 -0.03 -0.04 10.20 10.07 1mm5A13 TRP 94 HE3 0.01 0.35 0.23 -0.04 7.59 8.14 1mm5A13 TRP 94 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.37 1mm5A13 TRP 94 HZ3 0.04 0.01 0.06 -0.04 7.13 7.20 1mm5A13 TRP 94 HH2 0.03 -0.03 0.02 -0.04 7.19 7.16 1mm5A13 ARG 95 H -0.58 0.15 0.11 -0.55 8.46 7.59 1mm5A13 ARG 95 HA -0.37 0.24 0.92 -0.75 4.34 4.38 1mm5A13 ARG 95 HB2 -0.39 -0.07 0.21 -0.04 1.90 1.62 1mm5A13 ARG 95 HB3 -0.35 0.13 0.12 -0.04 1.80 1.65 1mm5A13 ARG 95 HG2 -0.70 0.10 -0.07 -0.04 1.67 0.96 1mm5A13 ARG 95 HG3 -0.24 -0.12 -0.12 -0.04 1.67 1.14 1mm5A13 ARG 95 HD2 -0.16 -0.03 0.01 -0.04 3.22 2.99 1mm5A13 ARG 95 HD3 -0.14 0.02 0.00 -0.04 3.22 3.06 1mm5A13 PRO 96 HA -0.17 0.04 0.41 -0.51 4.44 4.22 1mm5A13 PRO 96 HB2 -0.07 -0.30 0.19 -0.04 2.28 2.07 1mm5A13 PRO 96 HB3 -0.03 0.04 0.16 -0.04 2.02 2.14 1mm5A13 PRO 96 HG2 -0.08 0.14 0.11 -0.04 2.03 2.16 1mm5A13 PRO 96 HG3 -0.03 -0.02 0.10 -0.04 2.03 2.03 1mm5A13 PRO 96 HD2 -0.20 0.32 0.39 -0.04 3.68 4.15 1mm5A13 PRO 96 HD3 -0.08 0.21 0.30 -0.04 3.65 4.03 1mm5A13 LEU 97 H -0.08 0.02 0.21 -0.55 8.37 7.97 1mm5A13 LEU 97 HA -0.09 0.27 0.78 -0.75 4.35 4.56 1mm5A13 LEU 97 HB2 -0.06 -0.00 0.09 -0.04 1.64 1.62 1mm5A13 LEU 97 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.55 1mm5A13 LEU 97 HG -0.06 0.06 0.07 -0.04 1.64 1.67 1mm5A13 LEU 97 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 1mm5A13 LEU 97 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1mm5A13 ALA 98 H -0.06 -0.04 0.13 -0.55 8.40 7.89 1mm5A13 ALA 98 HA -0.04 0.10 0.45 -0.75 4.34 4.09 1mm5A13 ALA 98 HB3 -0.06 0.00 0.10 -0.04 1.41 1.41 1mm5A13 ASP 99 H -0.06 0.08 -0.23 -0.55 8.40 7.65 1mm5A13 ASP 99 HA -0.01 0.17 0.84 -0.75 4.63 4.87 1mm5A13 ASP 99 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 1mm5A13 ASP 99 HB3 0.11 -0.18 0.03 -0.04 2.70 2.62 1mm5A13 GLU 100 H 0.01 0.01 0.14 -0.55 8.60 8.21 1mm5A13 GLU 100 HA -0.11 0.35 0.85 -0.75 4.29 4.62 1mm5A13 GLU 100 HB2 -0.03 0.01 0.01 -0.04 2.09 2.03 1mm5A13 GLU 100 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1mm5A13 GLU 100 HG2 -0.09 0.11 0.04 -0.04 2.34 2.36 1mm5A13 GLU 100 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1mm5A13 ASN 101 H 0.05 -0.02 0.15 -0.55 8.53 8.16 1mm5A13 ASN 101 HA 0.10 0.15 0.40 -0.75 4.76 4.66 1mm5A13 ASN 101 HB2 -0.01 -0.12 0.14 -0.04 2.88 2.85 1mm5A13 ASN 101 HB3 0.03 0.03 0.15 -0.04 2.79 2.95 1mm5A13 ASN 101 HD21 -0.03 -0.13 -0.16 -0.04 7.03 6.67 1mm5A13 ASN 101 HD22 0.30 0.04 -0.02 -0.04 7.74 8.02 1mm5A13 PHE 102 H 0.20 -0.11 -0.32 -0.55 8.34 7.56 1mm5A13 PHE 102 HA 0.11 0.35 0.67 -0.75 4.62 4.99 1mm5A13 PHE 102 HB2 -0.02 -0.16 0.06 -0.04 3.15 2.99 1mm5A13 PHE 102 HB3 -0.02 0.03 -0.04 -0.04 3.06 2.98 1mm5A13 PHE 102 HD2 0.01 -0.04 -0.02 -0.04 7.28 7.19 1mm5A13 PHE 102 HE2 -0.07 -0.02 -0.03 -0.04 7.38 7.23 1mm5A13 PHE 102 HZ -0.22 -0.01 -0.04 -0.04 7.32 7.00 1mm5A13 HIS 103 H 0.13 0.39 0.31 -0.55 8.41 8.69 1mm5A13 HIS 103 HA 0.01 0.28 0.96 -0.75 4.63 5.12 1mm5A13 HIS 103 HB2 -0.10 -0.06 0.05 -0.04 3.26 3.11 1mm5A13 HIS 103 HB3 -0.12 -0.06 -0.14 -0.04 3.20 2.83 1mm5A13 HIS 103 HD2 -0.20 -0.08 -0.18 -0.04 6.97 6.47 1mm5A13 HIS 103 HE1 -0.08 -0.02 -0.05 -0.04 7.75 7.55 1mm5A13 LEU 104 H 0.07 0.55 0.29 -0.55 8.37 8.74 1mm5A13 LEU 104 HA 0.10 0.22 1.19 -0.75 4.35 5.11 1mm5A13 LEU 104 HB2 0.11 -0.05 0.01 -0.04 1.64 1.67 1mm5A13 LEU 104 HB3 0.12 0.02 0.22 -0.04 1.64 1.96 1mm5A13 LEU 104 HG 0.06 0.06 0.12 -0.04 1.64 1.84 1mm5A13 LEU 104 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1mm5A13 LEU 104 HD23 0.06 0.01 -0.16 -0.04 0.89 0.76 1mm5A13 GLY 105 H 0.06 0.74 0.42 -0.55 8.43 9.10 1mm5A13 GLY 105 HA2 0.08 0.39 1.08 -0.51 4.01 5.05 1mm5A13 GLY 105 HA3 0.04 -0.10 0.18 -0.51 4.01 3.62 1mm5A13 LEU 106 H 0.08 0.30 0.34 -0.55 8.37 8.54 1mm5A13 LEU 106 HA 0.11 0.07 0.87 -0.75 4.35 4.64 1mm5A13 LEU 106 HB2 0.10 0.03 0.10 -0.04 1.64 1.84 1mm5A13 LEU 106 HB3 0.05 0.08 -0.01 -0.04 1.64 1.72 1mm5A13 LEU 106 HG 0.06 -0.03 0.14 -0.04 1.64 1.77 1mm5A13 LEU 106 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1mm5A13 LEU 106 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 1mm5A13 GLY 107 H 0.20 0.43 0.36 -0.55 8.43 8.87 1mm5A13 GLY 107 HA2 0.26 -0.02 0.46 -0.51 4.01 4.21 1mm5A13 GLY 107 HA3 0.17 0.22 0.88 -0.51 4.01 4.77 1mm5A13 PHE 108 H -0.23 0.74 0.47 -0.55 8.34 8.77 1mm5A13 PHE 108 HA 0.18 0.10 0.90 -0.75 4.62 5.04 1mm5A13 PHE 108 HB2 0.10 -0.06 -0.04 -0.04 3.15 3.11 1mm5A13 PHE 108 HB3 0.08 0.03 -0.05 -0.04 3.06 3.08 1mm5A13 PHE 108 HD2 0.09 -0.03 -0.18 -0.04 7.28 7.11 1mm5A13 PHE 108 HE2 -0.12 -0.01 -0.02 -0.04 7.38 7.20 1mm5A13 PHE 108 HZ -0.49 -0.01 -0.01 -0.04 7.32 6.77 1mm5A13 THR 109 H 0.36 0.49 0.19 -0.55 8.28 8.77 1mm5A13 THR 109 HA 0.33 0.32 0.95 -0.75 4.39 5.24 1mm5A13 THR 109 HB 0.33 0.01 -0.23 -0.04 4.32 4.40 1mm5A13 THR 109 HG23 0.28 0.02 -0.32 -0.04 1.22 1.16 1mm5A13 ALA 110 H 0.35 0.43 0.23 -0.55 8.40 8.85 1mm5A13 ALA 110 HA 0.17 0.33 0.94 -0.75 4.34 5.03 1mm5A13 ALA 110 HB3 0.22 -0.02 -0.02 -0.04 1.41 1.54 1mm5A13 GLY 111 H 0.09 0.61 0.32 -0.55 8.43 8.90 1mm5A13 GLY 111 HA2 -0.12 0.01 0.70 -0.51 4.01 4.09 1mm5A13 GLY 111 HA3 0.01 0.07 0.24 -0.51 4.01 3.81 1mm5A13 VAL 112 H -0.22 0.41 -0.08 -0.55 8.24 7.80 1mm5A13 VAL 112 HA -0.06 0.17 0.79 -0.75 4.13 4.27 1mm5A13 VAL 112 HB -0.14 0.07 0.26 -0.04 2.12 2.27 1mm5A13 VAL 112 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.71 1mm5A13 VAL 112 HG23 0.05 -0.04 -0.12 -0.04 0.95 0.80 1mm5A13 THR 113 H -0.10 0.47 0.08 -0.55 8.28 8.19 1mm5A13 THR 113 HA -0.12 0.21 0.94 -0.75 4.39 4.67 1mm5A13 THR 113 HB -0.12 0.07 -0.01 -0.04 4.32 4.22 1mm5A13 THR 113 HG23 -0.11 -0.02 -0.14 -0.04 1.22 0.92 1mm5A13 ALA 114 H -0.14 0.54 0.24 -0.55 8.40 8.50 1mm5A13 ALA 114 HA -0.30 0.02 0.65 -0.75 4.34 3.96 1mm5A13 ALA 114 HB3 -0.24 0.04 0.07 -0.04 1.41 1.24 1mm5A13 ARG 115 H -0.29 0.21 0.08 -0.55 8.46 7.91 1mm5A13 ARG 115 HA -0.15 0.20 0.88 -0.75 4.34 4.51 1mm5A13 ARG 115 HB2 -0.14 0.04 -0.16 -0.04 1.90 1.60 1mm5A13 ARG 115 HB3 -0.16 0.11 0.02 -0.04 1.80 1.73 1mm5A13 ARG 115 HG2 -0.13 -0.09 -0.23 -0.04 1.67 1.19 1mm5A13 ARG 115 HG3 -0.12 -0.06 -0.03 -0.04 1.67 1.42 1mm5A13 ARG 115 HD2 -0.12 0.03 -0.07 -0.04 3.22 3.02 1mm5A13 ARG 115 HD3 -0.12 -0.02 -0.07 -0.04 3.22 2.97 1mm5A13 ASP 116 H -0.10 0.22 0.01 -0.55 8.40 7.98 1mm5A13 ASP 116 HA 0.02 0.11 0.76 -0.75 4.63 4.78 1mm5A13 ASP 116 HB2 -0.02 -0.00 -0.00 -0.04 2.71 2.64 1mm5A13 ASP 116 HB3 -0.02 0.03 0.16 -0.04 2.70 2.82 1mm5A13 ASN 117 H -0.02 0.05 -0.13 -0.55 8.53 7.89 1mm5A13 ASN 117 HA -0.01 0.26 0.84 -0.75 4.76 5.09 1mm5A13 ASN 117 HB2 -0.14 0.04 -0.04 -0.04 2.88 2.70 1mm5A13 ASN 117 HB3 -0.19 -0.16 0.15 -0.04 2.79 2.55 1mm5A13 ASN 117 HD21 -0.19 0.01 -0.03 -0.04 7.03 6.78 1mm5A13 ASN 117 HD22 -0.20 0.01 -0.02 -0.04 7.74 7.48 1mm5A13 TRP 118 H 0.12 -0.03 0.14 -0.55 7.97 7.64 1mm5A13 TRP 118 HA -0.01 0.25 0.79 -0.75 4.62 4.90 1mm5A13 TRP 118 HB2 -0.01 -0.09 0.16 -0.04 3.23 3.24 1mm5A13 TRP 118 HB3 -0.01 0.05 -0.00 -0.04 3.23 3.23 1mm5A13 TRP 118 HD1 -0.02 0.14 -0.22 -0.04 7.22 7.08 1mm5A13 TRP 118 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.13 1mm5A13 TRP 118 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.53 1mm5A13 TRP 118 HZ2 -0.02 0.01 -0.00 -0.04 7.44 7.39 1mm5A13 TRP 118 HZ3 -0.01 0.01 0.00 -0.04 7.13 7.09 1mm5A13 TRP 118 HH2 -0.01 0.00 0.00 -0.04 7.19 7.14 1mm5A13 ASN 119 H 0.20 -0.16 0.07 -0.55 8.53 8.09 1mm5A13 ASN 119 HA 0.11 0.21 0.56 -0.75 4.76 4.89 1mm5A13 ASN 119 HB2 0.15 -0.13 0.01 -0.04 2.88 2.88 1mm5A13 ASN 119 HB3 0.10 0.05 -0.01 -0.04 2.79 2.89 1mm5A13 ASN 119 HD21 0.16 -0.09 -0.18 -0.04 7.03 6.88 1mm5A13 ASN 119 HD22 0.02 0.04 -0.11 -0.04 7.74 7.65 1mm5A13 TYR 120 H 0.16 0.05 0.08 -0.55 8.29 8.03 1mm5A13 TYR 120 HA -0.02 0.20 0.45 -0.75 4.56 4.44 1mm5A13 TYR 120 HB2 0.00 0.11 -0.37 -0.04 3.06 2.76 1mm5A13 TYR 120 HB3 0.00 -0.02 0.17 -0.04 2.98 3.09 1mm5A13 TYR 120 HD2 -0.03 0.05 0.09 -0.04 7.15 7.23 1mm5A13 TYR 120 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.69 1mm5A13 ILE 121 H -0.05 0.03 0.18 -0.55 8.25 7.87 1mm5A13 ILE 121 HA -0.04 0.23 0.95 -0.75 4.18 4.57 1mm5A13 ILE 121 HB -0.11 -0.05 0.25 -0.04 1.89 1.93 1mm5A13 ILE 121 HG12 0.02 0.08 0.05 -0.04 1.49 1.60 1mm5A13 ILE 121 HG13 0.06 0.03 -0.11 -0.04 1.21 1.14 1mm5A13 ILE 121 HG23 -0.07 0.07 0.02 -0.04 0.93 0.91 1mm5A13 ILE 121 HD13 0.08 -0.08 0.13 -0.04 0.88 0.97 1mm5A13 PRO 122 HA -0.20 0.08 0.47 -0.51 4.44 4.29 1mm5A13 PRO 122 HB2 -0.07 0.00 -0.04 -0.04 2.28 2.13 1mm5A13 PRO 122 HB3 -0.12 0.02 -0.02 -0.04 2.02 1.86 1mm5A13 PRO 122 HG2 -0.05 0.02 0.07 -0.04 2.03 2.03 1mm5A13 PRO 122 HG3 -0.17 0.03 0.03 -0.04 2.03 1.89 1mm5A13 PRO 122 HD2 -0.05 0.06 0.25 -0.04 3.68 3.89 1mm5A13 PRO 122 HD3 -0.10 0.46 0.31 -0.04 3.65 4.27 1mm5A13 LEU 123 H -0.12 0.50 0.23 -0.55 8.37 8.43 1mm5A13 LEU 123 HA -0.08 0.22 0.97 -0.75 4.35 4.70 1mm5A13 LEU 123 HB2 -0.11 -0.00 0.09 -0.04 1.64 1.58 1mm5A13 LEU 123 HB3 -0.09 -0.03 0.19 -0.04 1.64 1.67 1mm5A13 LEU 123 HG -0.11 0.10 0.03 -0.04 1.64 1.62 1mm5A13 LEU 123 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1mm5A13 LEU 123 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.77 1mm5A13 PRO 124 HA -0.01 0.22 0.56 -0.51 4.44 4.70 1mm5A13 PRO 124 HB2 0.03 -0.02 -0.10 -0.04 2.28 2.15 1mm5A13 PRO 124 HB3 0.04 -0.00 -0.01 -0.04 2.02 2.00 1mm5A13 PRO 124 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 1mm5A13 PRO 124 HG3 -0.00 0.03 0.00 -0.04 2.03 2.02 1mm5A13 PRO 124 HD2 -0.05 0.14 0.17 -0.04 3.68 3.90 1mm5A13 PRO 124 HD3 -0.04 0.10 -0.20 -0.04 3.65 3.46 1mm5A13 VAL 125 H 0.02 0.33 0.14 -0.55 8.24 8.18 1mm5A13 VAL 125 HA 0.00 0.08 0.73 -0.75 4.13 4.19 1mm5A13 VAL 125 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 1mm5A13 VAL 125 HG13 -0.03 0.02 -0.26 -0.04 0.97 0.66 1mm5A13 VAL 125 HG23 0.01 0.04 0.12 -0.04 0.95 1.07 1mm5A13 LEU 126 H 0.01 0.17 0.11 -0.55 8.37 8.12 1mm5A13 LEU 126 HA 0.12 0.03 0.61 -0.75 4.35 4.35 1mm5A13 LEU 126 HB2 -0.02 0.01 0.14 -0.04 1.64 1.73 1mm5A13 LEU 126 HB3 -0.03 0.04 -0.07 -0.04 1.64 1.53 1mm5A13 LEU 126 HG 0.06 -0.04 -0.06 -0.04 1.64 1.56 1mm5A13 LEU 126 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.77 1mm5A13 LEU 126 HD23 0.16 0.00 -0.10 -0.04 0.89 0.91 1mm5A13 LEU 127 H 0.16 0.30 0.11 -0.55 8.37 8.40 1mm5A13 LEU 127 HA 0.03 0.21 0.90 -0.75 4.35 4.74 1mm5A13 LEU 127 HB2 0.13 0.02 -0.04 -0.04 1.64 1.72 1mm5A13 LEU 127 HB3 0.18 -0.02 0.03 -0.04 1.64 1.79 1mm5A13 LEU 127 HG 0.15 -0.06 -0.06 -0.04 1.64 1.63 1mm5A13 LEU 127 HD13 0.04 0.02 -0.01 -0.04 0.93 0.93 1mm5A13 LEU 127 HD23 0.05 0.05 -0.10 -0.04 0.89 0.85 1mm5A13 PRO 128 HA 0.16 0.03 0.66 -0.51 4.44 4.78 1mm5A13 PRO 128 HB2 -0.77 0.09 0.14 -0.04 2.28 1.70 1mm5A13 PRO 128 HB3 -0.06 0.03 0.17 -0.04 2.02 2.11 1mm5A13 PRO 128 HG2 -0.24 0.07 0.17 -0.04 2.03 1.99 1mm5A13 PRO 128 HG3 -0.10 -0.01 0.08 -0.04 2.03 1.96 1mm5A13 PRO 128 HD2 -0.15 0.13 0.25 -0.04 3.68 3.87 1mm5A13 PRO 128 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 1mm5A13 LEU 129 H 0.26 0.57 0.52 -0.55 8.37 9.17 1mm5A13 LEU 129 HA 0.41 0.00 0.71 -0.75 4.35 4.71 1mm5A13 LEU 129 HB2 0.15 0.19 -0.00 -0.04 1.64 1.94 1mm5A13 LEU 129 HB3 0.20 0.02 -0.07 -0.04 1.64 1.74 1mm5A13 LEU 129 HG 0.28 -0.09 -0.11 -0.04 1.64 1.68 1mm5A13 LEU 129 HD13 0.28 -0.01 -0.44 -0.04 0.93 0.71 1mm5A13 LEU 129 HD23 0.47 0.02 -0.17 -0.04 0.89 1.17 1mm5A13 ALA 130 H 0.15 0.69 0.41 -0.55 8.40 9.11 1mm5A13 ALA 130 HA 0.14 0.04 0.99 -0.75 4.34 4.76 1mm5A13 ALA 130 HB3 0.03 0.05 0.19 -0.04 1.41 1.64 1mm5A13 SER 131 H 0.08 0.44 0.07 -0.55 8.46 8.50 1mm5A13 SER 131 HA 0.08 0.14 0.97 -0.75 4.49 4.93 1mm5A13 SER 131 HB2 0.01 0.05 -0.19 -0.04 3.95 3.78 1mm5A13 SER 131 HB3 0.10 0.05 -0.19 -0.04 3.93 3.85 1mm5A13 VAL 132 H 0.08 0.39 0.28 -0.55 8.24 8.44 1mm5A13 VAL 132 HA 0.08 0.38 1.13 -0.75 4.13 4.97 1mm5A13 VAL 132 HB 0.13 0.09 0.15 -0.04 2.12 2.46 1mm5A13 VAL 132 HG13 0.12 0.01 0.08 -0.04 0.97 1.14 1mm5A13 VAL 132 HG23 0.06 -0.02 -0.14 -0.04 0.95 0.81 1mm5A13 GLY 133 H 0.05 0.41 0.40 -0.55 8.43 8.74 1mm5A13 GLY 133 HA2 0.03 0.07 0.95 -0.51 4.01 4.54 1mm5A13 GLY 133 HA3 -0.08 0.06 0.38 -0.51 4.01 3.86 1mm5A13 TYR 134 H -0.30 0.77 0.26 -0.55 8.29 8.46 1mm5A13 TYR 134 HA -0.50 0.04 0.51 -0.75 4.56 3.86 1mm5A13 TYR 134 HB2 -0.51 -0.04 -0.01 -0.04 3.06 2.46 1mm5A13 TYR 134 HB3 -1.40 0.07 -0.10 -0.04 2.98 1.51 1mm5A13 TYR 134 HD2 -0.21 -0.10 -0.20 -0.04 7.15 6.60 1mm5A13 TYR 134 HE2 -0.01 -0.02 -0.21 -0.04 6.85 6.57 1mm5A13 GLY 135 H -0.14 0.12 0.08 -0.55 8.43 7.94 1mm5A13 GLY 135 HA2 -0.13 -0.00 0.36 -0.51 4.01 3.73 1mm5A13 GLY 135 HA3 -0.18 0.10 0.51 -0.51 4.01 3.92 1mm5A13 PRO 136 HA -0.32 0.14 0.57 -0.51 4.44 4.32 1mm5A13 PRO 136 HB2 -0.38 0.02 0.23 -0.04 2.28 2.12 1mm5A13 PRO 136 HB3 -0.23 0.01 0.13 -0.04 2.02 1.88 1mm5A13 PRO 136 HG2 -0.25 0.04 0.01 -0.04 2.03 1.79 1mm5A13 PRO 136 HG3 -0.16 0.01 0.09 -0.04 2.03 1.92 1mm5A13 PRO 136 HD2 -0.26 0.18 0.22 -0.04 3.68 3.79 1mm5A13 PRO 136 HD3 -0.16 0.03 0.23 -0.04 3.65 3.70 1mm5A13 VAL 137 H -0.53 0.33 -0.65 -0.55 8.24 6.85 1mm5A13 VAL 137 HA -0.57 0.16 0.87 -0.75 4.13 3.83 1mm5A13 VAL 137 HB -0.45 0.01 -0.13 -0.04 2.12 1.51 1mm5A13 VAL 137 HG13 -1.31 -0.02 -0.03 -0.04 0.97 -0.43 1mm5A13 VAL 137 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.90 1mm5A13 THR 138 H -0.16 0.39 0.31 -0.55 8.28 8.27 1mm5A13 THR 138 HA -0.01 0.07 1.11 -0.75 4.39 4.81 1mm5A13 THR 138 HB -0.00 0.07 0.06 -0.04 4.32 4.41 1mm5A13 THR 138 HG23 -0.13 -0.02 -0.15 -0.04 1.22 0.88 1mm5A13 PHE 139 H 0.26 0.53 0.11 -0.55 8.34 8.69 1mm5A13 PHE 139 HA 0.09 0.23 1.10 -0.75 4.62 5.29 1mm5A13 PHE 139 HB2 0.20 -0.05 -0.08 -0.04 3.15 3.18 1mm5A13 PHE 139 HB3 0.02 -0.02 -0.08 -0.04 3.06 2.94 1mm5A13 PHE 139 HD2 0.14 -0.01 -0.23 -0.04 7.28 7.14 1mm5A13 PHE 139 HE2 0.12 -0.02 -0.09 -0.04 7.38 7.36 1mm5A13 PHE 139 HZ 0.11 -0.01 -0.09 -0.04 7.32 7.29 1mm5A13 GLN 140 H -0.17 0.50 0.31 -0.55 8.47 8.56 1mm5A13 GLN 140 HA 0.01 0.13 1.06 -0.75 4.36 4.81 1mm5A13 GLN 140 HB2 0.25 -0.02 0.06 -0.04 2.15 2.39 1mm5A13 GLN 140 HB3 0.13 0.07 -0.05 -0.04 2.02 2.13 1mm5A13 GLN 140 HG2 0.34 -0.02 -0.14 -0.04 2.40 2.55 1mm5A13 GLN 140 HG3 0.17 0.10 0.08 -0.04 2.39 2.70 1mm5A13 GLN 140 HE21 0.11 0.02 -0.22 -0.04 6.97 6.84 1mm5A13 GLN 140 HE22 0.03 0.00 -0.33 -0.04 7.69 7.35 1mm5A13 MET 141 H -0.07 0.38 0.19 -0.55 8.47 8.43 1mm5A13 MET 141 HA -0.36 0.23 1.13 -0.75 4.52 4.77 1mm5A13 MET 141 HB2 -0.16 0.05 -0.02 -0.04 2.15 1.97 1mm5A13 MET 141 HB3 -0.12 0.00 -0.09 -0.04 2.03 1.78 1mm5A13 MET 141 HG2 -0.04 -0.10 0.19 -0.04 2.63 2.64 1mm5A13 MET 141 HG3 -0.12 0.02 -0.04 -0.04 2.56 2.38 1mm5A13 MET 141 HE3 -0.07 0.00 -0.06 -0.04 2.10 1.93 1mm5A13 THR 142 H -0.26 0.72 0.43 -0.55 8.28 8.62 1mm5A13 THR 142 HA 0.15 0.14 1.14 -0.75 4.39 5.07 1mm5A13 THR 142 HB 0.04 -0.09 0.11 -0.04 4.32 4.34 1mm5A13 THR 142 HG23 0.18 0.04 -0.06 -0.04 1.22 1.34 1mm5A13 TYR 143 H 0.12 0.55 0.24 -0.55 8.29 8.66 1mm5A13 TYR 143 HA 0.17 0.18 0.98 -0.75 4.56 5.14 1mm5A13 TYR 143 HB2 0.25 0.01 -0.01 -0.04 3.06 3.27 1mm5A13 TYR 143 HB3 0.16 -0.01 -0.15 -0.04 2.98 2.94 1mm5A13 TYR 143 HD2 0.06 -0.03 -0.04 -0.04 7.15 7.10 1mm5A13 TYR 143 HE2 0.06 -0.02 -0.08 -0.04 6.85 6.77 1mm5A13 ILE 144 H -0.02 0.42 0.22 -0.55 8.25 8.32 1mm5A13 ILE 144 HA -0.11 0.24 0.87 -0.75 4.18 4.42 1mm5A13 ILE 144 HB 0.03 0.00 0.05 -0.04 1.89 1.93 1mm5A13 ILE 144 HG12 -0.02 0.01 -0.21 -0.04 1.49 1.23 1mm5A13 ILE 144 HG13 -0.03 0.08 0.08 -0.04 1.21 1.30 1mm5A13 ILE 144 HG23 -0.03 0.01 0.12 -0.04 0.93 0.98 1mm5A13 ILE 144 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1mm5A13 PRO 145 HA 0.00 -0.09 0.43 -0.51 4.44 4.27 1mm5A13 PRO 145 HB2 -0.01 0.03 -0.10 -0.04 2.28 2.15 1mm5A13 PRO 145 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 1mm5A13 PRO 145 HG2 -0.04 0.03 0.13 -0.04 2.03 2.10 1mm5A13 PRO 145 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 1mm5A13 PRO 145 HD2 -0.08 0.08 0.30 -0.04 3.68 3.94 1mm5A13 PRO 145 HD3 -0.15 0.28 0.29 -0.04 3.65 4.03 1mm5A13 GLY 146 H -0.01 0.05 0.01 -0.55 8.43 7.93 1mm5A13 GLY 146 HA2 -0.03 0.22 0.77 -0.51 4.01 4.46 1mm5A13 GLY 146 HA3 -0.02 -0.00 0.26 -0.51 4.01 3.74 1mm5A13 THR 147 H -0.00 -0.05 0.12 -0.55 8.28 7.79 1mm5A13 THR 147 HA -0.13 0.17 0.56 -0.75 4.39 4.24 1mm5A13 THR 147 HB -0.38 -0.00 0.01 -0.04 4.32 3.91 1mm5A13 THR 147 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 1mm5A13 TYR 148 H 0.10 0.05 0.20 -0.55 8.29 8.09 1mm5A13 TYR 148 HA 0.01 0.30 0.90 -0.75 4.56 5.02 1mm5A13 TYR 148 HB2 0.01 0.03 0.14 -0.04 3.06 3.19 1mm5A13 TYR 148 HB3 0.01 -0.12 0.23 -0.04 2.98 3.06 1mm5A13 TYR 148 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 1mm5A13 TYR 148 HE2 0.00 0.02 -0.01 -0.04 6.85 6.83 1mm5A13 ASN 149 H 0.20 0.18 0.18 -0.55 8.53 8.54 1mm5A13 ASN 149 HA 0.09 0.18 0.51 -0.75 4.76 4.78 1mm5A13 ASN 149 HB2 0.08 -0.03 0.12 -0.04 2.88 3.01 1mm5A13 ASN 149 HB3 0.07 0.07 0.04 -0.04 2.79 2.92 1mm5A13 ASN 149 HD21 0.05 0.01 0.02 -0.04 7.03 7.06 1mm5A13 ASN 149 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 1mm5A13 ASN 150 H 0.12 -0.02 -0.13 -0.55 8.53 7.96 1mm5A13 ASN 150 HA 0.07 0.10 0.36 -0.75 4.76 4.54 1mm5A13 ASN 150 HB2 0.06 -0.08 0.06 -0.04 2.88 2.88 1mm5A13 ASN 150 HB3 0.06 0.07 -0.07 -0.04 2.79 2.80 1mm5A13 ASN 150 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 1mm5A13 ASN 150 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 1mm5A13 GLY 151 H 0.10 0.01 -0.56 -0.55 8.43 7.44 1mm5A13 GLY 151 HA2 0.03 0.01 0.16 -0.51 4.01 3.70 1mm5A13 GLY 151 HA3 0.00 0.24 0.69 -0.51 4.01 4.43 1mm5A13 ASN 152 H -0.31 0.27 0.09 -0.55 8.53 8.03 1mm5A13 ASN 152 HA -0.10 0.09 0.59 -0.75 4.76 4.58 1mm5A13 ASN 152 HB2 -0.05 -0.22 -0.19 -0.04 2.88 2.38 1mm5A13 ASN 152 HB3 -0.08 0.06 0.06 -0.04 2.79 2.79 1mm5A13 ASN 152 HD21 0.01 0.15 0.24 -0.04 7.03 7.39 1mm5A13 ASN 152 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1mm5A13 VAL 153 H -0.23 0.33 0.25 -0.55 8.24 8.03 1mm5A13 VAL 153 HA -0.27 0.19 1.00 -0.75 4.13 4.30 1mm5A13 VAL 153 HB -0.13 -0.01 0.09 -0.04 2.12 2.03 1mm5A13 VAL 153 HG13 -0.44 0.03 -0.04 -0.04 0.97 0.48 1mm5A13 VAL 153 HG23 -0.05 -0.02 -0.14 -0.04 0.95 0.70 1mm5A13 TYR 154 H -0.28 0.20 0.23 -0.55 8.29 7.89 1mm5A13 TYR 154 HA -0.19 0.33 1.10 -0.75 4.56 5.05 1mm5A13 TYR 154 HB2 -0.50 -0.06 0.10 -0.04 3.06 2.56 1mm5A13 TYR 154 HB3 -0.37 0.04 0.03 -0.04 2.98 2.63 1mm5A13 TYR 154 HD2 -0.49 0.11 0.08 -0.04 7.15 6.81 1mm5A13 TYR 154 HE2 -0.10 -0.00 -0.07 -0.04 6.85 6.64 1mm5A13 PHE 155 H 0.05 0.53 0.31 -0.55 8.34 8.68 1mm5A13 PHE 155 HA 0.06 0.05 0.96 -0.75 4.62 4.94 1mm5A13 PHE 155 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 1mm5A13 PHE 155 HB3 0.07 0.06 -0.02 -0.04 3.06 3.12 1mm5A13 PHE 155 HD2 0.10 -0.02 0.04 -0.04 7.28 7.35 1mm5A13 PHE 155 HE2 0.05 -0.01 -0.02 -0.04 7.38 7.36 1mm5A13 PHE 155 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1mm5A13 ALA 156 H 0.16 0.38 0.39 -0.55 8.40 8.78 1mm5A13 ALA 156 HA -0.61 0.28 1.17 -0.75 4.34 4.43 1mm5A13 ALA 156 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.35 1mm5A13 TRP 157 H -0.72 0.54 0.40 -0.55 7.97 7.64 1mm5A13 TRP 157 HA -0.13 -0.15 0.98 -0.75 4.62 4.57 1mm5A13 TRP 157 HB2 -0.09 0.14 0.09 -0.04 3.23 3.33 1mm5A13 TRP 157 HB3 0.01 0.02 -0.06 -0.04 3.23 3.16 1mm5A13 TRP 157 HD1 -0.30 -0.02 -0.29 -0.04 7.22 6.58 1mm5A13 TRP 157 HE1 0.08 -0.01 -0.16 -0.04 10.20 10.07 1mm5A13 TRP 157 HE3 0.04 0.02 -0.26 -0.04 7.59 7.35 1mm5A13 TRP 157 HZ2 0.12 0.02 -0.20 -0.04 7.44 7.34 1mm5A13 TRP 157 HZ3 0.01 -0.01 -0.15 -0.04 7.13 6.94 1mm5A13 TRP 157 HH2 0.08 0.03 -0.14 -0.04 7.19 7.11 1mm5A13 MET 158 H 0.03 0.54 0.43 -0.55 8.47 8.92 1mm5A13 MET 158 HA -0.34 0.26 1.14 -0.75 4.52 4.82 1mm5A13 MET 158 HB2 -0.14 -0.07 0.06 -0.04 2.15 1.97 1mm5A13 MET 158 HB3 0.04 0.01 0.07 -0.04 2.03 2.11 1mm5A13 MET 158 HG2 0.13 0.03 0.17 -0.04 2.63 2.91 1mm5A13 MET 158 HG3 0.34 -0.02 0.04 -0.04 2.56 2.88 1mm5A13 MET 158 HE3 0.23 -0.00 -0.04 -0.04 2.10 2.25 1mm5A13 ARG 159 H -0.03 0.51 0.33 -0.55 8.46 8.72 1mm5A13 ARG 159 HA -0.11 0.43 1.05 -0.75 4.34 4.95 1mm5A13 ARG 159 HB2 -0.26 -0.04 -0.22 -0.04 1.90 1.34 1mm5A13 ARG 159 HB3 -0.09 -0.03 -0.05 -0.04 1.80 1.59 1mm5A13 ARG 159 HG2 -0.20 0.10 -0.15 -0.04 1.67 1.38 1mm5A13 ARG 159 HG3 -0.60 -0.04 -0.21 -0.04 1.67 0.78 1mm5A13 ARG 159 HD2 -0.01 0.04 -0.30 -0.04 3.22 2.90 1mm5A13 ARG 159 HD3 0.03 -0.09 -0.17 -0.04 3.22 2.96 1mm5A13 PHE 160 H 0.13 0.43 0.31 -0.55 8.34 8.66 1mm5A13 PHE 160 HA -0.10 0.17 0.96 -0.75 4.62 4.88 1mm5A13 PHE 160 HB2 -0.01 0.01 0.15 -0.04 3.15 3.26 1mm5A13 PHE 160 HB3 0.01 0.01 -0.05 -0.04 3.06 2.99 1mm5A13 PHE 160 HD2 -0.18 -0.05 -0.12 -0.04 7.28 6.89 1mm5A13 PHE 160 HE2 -0.08 -0.03 -0.01 -0.04 7.38 7.22 1mm5A13 PHE 160 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 1mm5A13 GLN 161 H -0.31 0.25 0.14 -0.55 8.47 8.00 1mm5A13 GLN 161 HA 0.10 0.45 1.07 -0.75 4.36 5.23 1mm5A13 GLN 161 HB2 -0.18 -0.01 0.05 -0.04 2.15 1.98 1mm5A13 GLN 161 HB3 -0.12 -0.00 -0.07 -0.04 2.02 1.79 1mm5A13 GLN 161 HG2 0.06 -0.01 -0.16 -0.04 2.40 2.25 1mm5A13 GLN 161 HG3 0.03 0.00 -0.33 -0.04 2.39 2.04 1mm5A13 GLN 161 HE21 -0.13 0.01 -0.13 -0.04 6.97 6.68 1mm5A13 GLN 161 HE22 -0.09 -0.00 -0.14 -0.04 7.69 7.42 1mm5A13 PHE 162 H 0.35 0.53 0.26 -0.55 8.34 8.92 1mm5A13 PHE 162 HA 0.02 0.12 0.80 -0.75 4.62 4.80 1mm5A13 PHE 162 HB2 0.15 -0.01 0.15 -0.04 3.15 3.39 1mm5A13 PHE 162 HB3 -0.05 0.12 -0.05 -0.04 3.06 3.04 1mm5A13 PHE 162 HD2 0.04 0.06 -0.06 -0.04 7.28 7.28 1mm5A13 PHE 162 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1mm5A13 PHE 162 HZ 0.07 -0.02 -0.02 -0.04 7.32 7.30 1mm5A13 LEU 163 H 0.09 0.17 0.20 -0.55 8.37 8.29 1mm5A13 LEU 163 HA 0.28 0.12 0.98 -0.75 4.35 4.98 1mm5A13 LEU 163 HB2 0.05 -0.00 0.09 -0.04 1.64 1.73 1mm5A13 LEU 163 HB3 0.14 -0.00 0.06 -0.04 1.64 1.79 1mm5A13 LEU 163 HG -0.06 0.04 0.00 -0.04 1.64 1.58 1mm5A13 LEU 163 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.82 1mm5A13 LEU 163 HD23 -0.13 0.01 -0.32 -0.04 0.89 0.41 1mm5A13 GLU 164 H 0.14 0.12 0.15 -0.55 8.60 8.47 1mm5A13 GLU 164 HA 0.06 -0.00 0.33 -0.75 4.29 3.93 1mm5A13 GLU 164 HB2 0.07 0.28 0.00 -0.04 2.09 2.39 1mm5A13 GLU 164 HB3 0.07 -0.09 0.17 -0.04 1.99 2.11 1mm5A13 GLU 164 HG2 0.08 -0.07 -0.09 -0.04 2.34 2.23 1mm5A13 GLU 164 HG3 0.07 0.02 -0.14 -0.04 2.34 2.25 1mm5A13 HIS 165 H 0.07 0.08 0.11 -0.55 8.41 8.12 1mm5A13 HIS 165 HA -0.20 0.18 0.75 -0.75 4.63 4.60 1mm5A13 HIS 165 HB2 -0.20 0.06 0.05 -0.04 3.26 3.13 1mm5A13 HIS 165 HB3 -0.30 -0.15 0.11 -0.04 3.20 2.82 1mm5A13 HIS 165 HD2 -0.21 0.02 -0.47 -0.04 6.97 6.26 1mm5A13 HIS 165 HE1 0.07 0.01 -0.03 -0.04 7.75 7.76 1mm5A13 HIS 166 H -0.04 0.05 0.12 -0.55 8.41 8.00 1mm5A13 HIS 166 HA -0.00 0.12 0.43 -0.75 4.63 4.43 1mm5A13 HIS 166 HB2 -0.05 -0.02 0.20 -0.04 3.26 3.36 1mm5A13 HIS 166 HB3 0.06 -0.02 0.09 -0.04 3.20 3.29 1mm5A13 HIS 166 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 1mm5A13 HIS 166 HE1 -0.06 0.01 -0.00 -0.04 7.75 7.65 1mm5A13 HIS 167 H -0.02 0.01 0.07 -0.55 8.41 7.92 1mm5A13 HIS 167 HA 0.11 0.13 0.52 -0.75 4.63 4.64 1mm5A13 HIS 167 HB2 0.05 -0.07 0.13 -0.04 3.26 3.33 1mm5A13 HIS 167 HB3 0.04 0.03 0.10 -0.04 3.20 3.33 1mm5A13 HIS 167 HD2 0.01 -0.02 0.08 -0.04 6.97 7.00 1mm5A13 HIS 167 HE1 -0.39 0.01 -0.09 -0.04 7.75 7.23 1mm5A13 HIS 168 H 0.29 0.13 0.09 -0.55 8.41 8.38 1mm5A13 HIS 168 HA 0.07 0.23 0.80 -0.75 4.63 4.97 1mm5A13 HIS 168 HB2 0.09 0.10 -0.07 -0.04 3.26 3.35 1mm5A13 HIS 168 HB3 0.19 -0.03 0.10 -0.04 3.20 3.43 1mm5A13 HIS 168 HD2 0.04 0.06 0.01 -0.04 6.97 7.03 1mm5A13 HIS 168 HE1 0.03 -0.02 0.03 -0.04 7.75 7.74 1mm5A13 HIS 169 H 0.33 0.17 -0.18 -0.55 8.41 8.19 1mm5A13 HIS 169 HA 0.09 0.12 0.70 -0.75 4.63 4.79 1mm5A13 HIS 169 HB2 0.08 -0.07 -0.04 -0.04 3.26 3.19 1mm5A13 HIS 169 HB3 0.04 0.01 -0.06 -0.04 3.20 3.15 1mm5A13 HIS 169 HD2 0.05 -0.02 -0.01 -0.04 6.97 6.95 1mm5A13 HIS 169 HE1 0.13 -0.01 0.01 -0.04 7.75 7.85 1mm5A13 HIS 170 H 0.15 0.17 -0.00 -0.55 8.41 8.18 1mm5A13 HIS 170 HA 0.07 0.23 0.62 -0.75 4.63 4.80 1mm5A13 HIS 170 HB2 -0.02 0.02 0.06 -0.04 3.26 3.27 1mm5A13 HIS 170 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 1mm5A13 HIS 170 HD2 -0.09 -0.02 -0.19 -0.04 6.97 6.62 1mm5A13 HIS 170 HE1 -0.07 0.02 -0.07 -0.04 7.75 7.60