============================================================================= 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 14.680 -32.191 5.526 -99.200 -91.000 TRP6 6 1.020 16.559 -33.230 4.548 -99.200 -91.000 PHE 10 1.000 10.909 -27.211 3.016 -99.200 -91.000 TRP 18 1.040 0.837 -21.511 1.121 -99.200 -91.000 TRP6 18 1.020 -0.009 -22.995 -0.507 -99.200 -91.000 HIS 23 0.900 4.466 -13.002 6.664 -99.200 -91.000 TYR 24 0.840 2.896 -5.150 12.664 -99.200 -91.000 TYR 27 0.840 6.020 2.649 6.108 -99.200 -91.000 TRP 33 1.040 16.260 11.473 -6.435 -99.200 -91.000 TRP6 33 1.020 16.359 11.961 -8.742 -99.200 -91.000 HIS 34 0.900 16.851 17.148 -1.396 -99.200 -91.000 PHE 37 1.000 19.284 20.346 -7.848 -99.200 -91.000 TYR 39 0.840 23.582 27.941 -1.675 -99.200 -91.000 TYR 47 0.840 23.787 19.019 11.717 -99.200 -91.000 TRP 52 1.040 14.591 10.250 11.091 -99.200 -91.000 TRP6 52 1.020 16.246 8.669 10.517 -99.200 -91.000 PHE 56 1.000 5.961 -0.679 12.777 -99.200 -91.000 TRP 61 1.040 -3.140 -13.477 -1.674 -99.200 -91.000 TRP6 61 1.020 -2.343 -13.272 0.537 -99.200 -91.000 TRP 67 1.040 0.401 -6.353 -3.558 -99.200 -91.000 TRP6 67 1.020 1.011 -8.625 -3.735 -99.200 -91.000 HIS 68 0.900 -7.622 -4.725 -0.819 -99.200 -91.000 TYR 71 0.840 0.947 2.506 1.875 -99.200 -91.000 PHE 75 1.000 8.486 12.284 11.570 -99.200 -91.000 TRP 79 1.040 5.140 20.762 17.377 -99.200 -91.000 TRP6 79 1.020 2.854 20.326 17.764 -99.200 -91.000 TRP 82 1.040 2.610 10.670 19.742 -99.200 -91.000 TRP6 82 1.020 1.052 10.597 21.513 -99.200 -91.000 TYR 88 0.840 -9.216 0.500 1.141 -99.200 -91.000 TRP 90 1.040 -6.724 0.625 -7.792 -99.200 -91.000 TRP6 90 1.020 -5.777 0.333 -9.933 -99.200 -91.000 TRP 94 1.040 3.831 -9.301 -15.308 -99.200 -91.000 TRP6 94 1.020 1.521 -9.758 -15.460 -99.200 -91.000 PHE 102 1.000 12.632 -8.678 -9.325 -99.200 -91.000 HIS 103 0.900 7.372 -7.197 -4.621 -99.200 -91.000 PHE 108 1.000 -2.140 5.515 -9.834 -99.200 -91.000 TRP 118 1.040 -10.189 25.248 16.521 -99.200 -91.000 TRP6 118 1.020 -10.792 27.115 15.212 -99.200 -91.000 TYR 120 0.840 -3.568 20.952 8.988 -99.200 -91.000 TYR 134 0.840 16.179 -8.589 -4.575 -99.200 -91.000 PHE 139 1.000 15.043 0.608 -3.036 -99.200 -91.000 TYR 143 0.840 4.519 7.381 -9.474 -99.200 -91.000 TYR 148 0.840 6.459 18.816 -18.865 -99.200 -91.000 TYR 154 0.840 10.613 9.255 -10.245 -99.200 -91.000 PHE 155 1.000 9.128 11.745 -1.774 -99.200 -91.000 TRP 157 1.040 11.213 6.745 2.905 -99.200 -91.000 TRP6 157 1.020 9.034 7.575 3.264 -99.200 -91.000 PHE 160 1.000 14.888 -5.384 6.350 -99.200 -91.000 PHE 162 1.000 10.792 -9.995 12.720 -99.200 -91.000 HIS 165 0.900 9.716 -5.297 15.375 -99.200 -91.000 HIS 166 0.900 3.935 -4.650 19.412 -99.200 -91.000 HIS 167 0.900 7.003 -10.458 25.186 -99.200 -91.000 HIS 168 0.900 8.316 -16.630 19.507 -99.200 -91.000 HIS 169 0.900 4.908 -16.251 27.766 -99.200 -91.000 HIS 170 0.900 6.250 -21.225 20.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mm5A1 MET 1 HA -0.71 0.01 0.21 -0.75 4.52 3.28 1mm5A1 MET 1 HB2 -0.18 -0.08 0.07 -0.04 2.15 1.92 1mm5A1 MET 1 HB3 -0.16 -0.00 -0.08 -0.04 2.03 1.74 1mm5A1 MET 1 HG2 -0.33 0.02 0.03 -0.04 2.63 2.30 1mm5A1 MET 1 HG3 -0.17 0.00 0.01 -0.04 2.56 2.36 1mm5A1 MET 1 HE3 -0.09 -0.00 -0.02 -0.04 2.10 1.94 1mm5A1 ASN 2 H -0.08 0.11 0.06 -0.55 8.53 8.07 1mm5A1 ASN 2 HA 0.02 0.14 0.39 -0.75 4.76 4.57 1mm5A1 ASN 2 HB2 -0.01 0.12 0.16 -0.04 2.88 3.11 1mm5A1 ASN 2 HB3 0.03 -0.32 0.09 -0.04 2.79 2.55 1mm5A1 ASN 2 HD21 -0.00 0.06 0.05 -0.04 7.03 7.10 1mm5A1 ASN 2 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 1mm5A1 ALA 3 H 0.06 0.12 0.19 -0.55 8.40 8.23 1mm5A1 ALA 3 HA 0.14 0.25 0.57 -0.75 4.34 4.55 1mm5A1 ALA 3 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1mm5A1 ASP 4 H 0.05 0.10 0.12 -0.55 8.40 8.13 1mm5A1 ASP 4 HA 0.06 0.17 0.54 -0.75 4.63 4.64 1mm5A1 ASP 4 HB2 0.04 -0.00 0.08 -0.04 2.71 2.78 1mm5A1 ASP 4 HB3 0.04 0.06 0.07 -0.04 2.70 2.82 1mm5A1 GLU 5 H 0.07 -0.02 -0.31 -0.55 8.60 7.79 1mm5A1 GLU 5 HA 0.05 0.10 0.37 -0.75 4.29 4.06 1mm5A1 GLU 5 HB2 0.01 -0.08 0.02 -0.04 2.09 2.00 1mm5A1 GLU 5 HB3 -0.01 0.15 -0.03 -0.04 1.99 2.06 1mm5A1 GLU 5 HG2 0.02 -0.07 0.01 -0.04 2.34 2.25 1mm5A1 GLU 5 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.33 1mm5A1 TRP 6 H 0.23 0.25 -0.55 -0.55 7.97 7.35 1mm5A1 TRP 6 HA 0.00 0.10 0.39 -0.75 4.62 4.37 1mm5A1 TRP 6 HB2 -0.03 0.39 0.04 -0.04 3.23 3.58 1mm5A1 TRP 6 HB3 -0.05 -0.00 -0.04 -0.04 3.23 3.10 1mm5A1 TRP 6 HD1 -0.05 -0.10 0.14 -0.04 7.22 7.17 1mm5A1 TRP 6 HE1 -0.11 -0.02 0.01 -0.04 10.20 10.04 1mm5A1 TRP 6 HE3 -0.04 0.13 0.01 -0.04 7.59 7.64 1mm5A1 TRP 6 HZ2 -0.06 -0.03 0.01 -0.04 7.44 7.32 1mm5A1 TRP 6 HZ3 -0.04 -0.02 0.02 -0.04 7.13 7.05 1mm5A1 TRP 6 HH2 -0.04 -0.03 0.01 -0.04 7.19 7.09 1mm5A1 MET 7 H 0.18 0.18 -0.45 -0.55 8.47 7.83 1mm5A1 MET 7 HA 0.07 0.09 0.51 -0.75 4.52 4.44 1mm5A1 MET 7 HB2 0.05 0.11 0.14 -0.04 2.15 2.40 1mm5A1 MET 7 HB3 0.06 0.04 0.19 -0.04 2.03 2.28 1mm5A1 MET 7 HG2 0.03 -0.01 -0.11 -0.04 2.63 2.51 1mm5A1 MET 7 HG3 0.02 -0.02 0.05 -0.04 2.56 2.57 1mm5A1 MET 7 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1mm5A1 THR 8 H 0.09 0.63 0.04 -0.55 8.28 8.49 1mm5A1 THR 8 HA 0.06 0.02 0.36 -0.75 4.39 4.08 1mm5A1 THR 8 HB 0.05 -0.00 0.12 -0.04 4.32 4.44 1mm5A1 THR 8 HG23 0.06 0.04 0.04 -0.04 1.22 1.32 1mm5A1 THR 9 H 0.15 0.30 -0.58 -0.55 8.28 7.60 1mm5A1 THR 9 HA 0.10 0.05 0.43 -0.75 4.39 4.22 1mm5A1 THR 9 HB 0.22 -0.03 -0.03 -0.04 4.32 4.45 1mm5A1 THR 9 HG23 0.05 -0.03 0.01 -0.04 1.22 1.22 1mm5A1 PHE 10 H 0.33 0.42 -0.13 -0.55 8.34 8.40 1mm5A1 PHE 10 HA 0.04 0.08 0.57 -0.75 4.62 4.56 1mm5A1 PHE 10 HB2 0.05 0.23 0.24 -0.04 3.15 3.64 1mm5A1 PHE 10 HB3 -0.03 -0.01 0.03 -0.04 3.06 3.01 1mm5A1 PHE 10 HD2 0.02 -0.00 -0.02 -0.04 7.28 7.24 1mm5A1 PHE 10 HE2 0.01 0.00 -0.00 -0.04 7.38 7.35 1mm5A1 PHE 10 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1mm5A1 ARG 11 H 0.14 0.85 0.09 -0.55 8.46 8.99 1mm5A1 ARG 11 HA -0.03 0.01 0.40 -0.75 4.34 3.97 1mm5A1 ARG 11 HB2 0.05 0.21 0.07 -0.04 1.90 2.19 1mm5A1 ARG 11 HB3 0.02 0.00 -0.07 -0.04 1.80 1.71 1mm5A1 ARG 11 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 1mm5A1 ARG 11 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 1mm5A1 ARG 11 HD2 0.05 0.10 0.05 -0.04 3.22 3.38 1mm5A1 ARG 11 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 1mm5A1 GLU 12 H 0.04 0.35 -0.60 -0.55 8.60 7.85 1mm5A1 GLU 12 HA 0.01 0.03 0.49 -0.75 4.29 4.07 1mm5A1 GLU 12 HB2 0.05 0.24 0.20 -0.04 2.09 2.53 1mm5A1 GLU 12 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.93 1mm5A1 GLU 12 HG2 0.04 -0.07 0.04 -0.04 2.34 2.30 1mm5A1 GLU 12 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 1mm5A1 ASN 13 H -0.05 0.32 -0.20 -0.55 8.53 8.06 1mm5A1 ASN 13 HA -0.04 0.09 0.57 -0.75 4.76 4.63 1mm5A1 ASN 13 HB2 -0.09 0.14 0.20 -0.04 2.88 3.09 1mm5A1 ASN 13 HB3 -0.27 0.02 0.06 -0.04 2.79 2.56 1mm5A1 ASN 13 HD21 -0.18 -0.00 0.00 -0.04 7.03 6.81 1mm5A1 ASN 13 HD22 -0.05 -0.02 0.00 -0.04 7.74 7.64 1mm5A1 ILE 14 H -0.18 0.63 -0.01 -0.55 8.25 8.14 1mm5A1 ILE 14 HA -0.27 0.10 0.53 -0.75 4.18 3.79 1mm5A1 ILE 14 HB -0.26 0.01 0.05 -0.04 1.89 1.64 1mm5A1 ILE 14 HG12 -0.39 -0.02 -0.01 -0.04 1.49 1.02 1mm5A1 ILE 14 HG13 -0.43 0.12 0.09 -0.04 1.21 0.94 1mm5A1 ILE 14 HG23 -0.68 -0.00 -0.04 -0.04 0.93 0.16 1mm5A1 ILE 14 HD13 -0.08 -0.04 -0.16 -0.04 0.88 0.55 1mm5A1 ALA 15 H -0.10 0.46 -0.18 -0.55 8.40 8.04 1mm5A1 ALA 15 HA -0.02 0.06 0.51 -0.75 4.34 4.14 1mm5A1 ALA 15 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.50 1mm5A1 GLN 16 H -0.01 0.34 -0.32 -0.55 8.47 7.94 1mm5A1 GLN 16 HA 0.05 0.04 0.51 -0.75 4.36 4.20 1mm5A1 GLN 16 HB2 0.01 0.20 0.22 -0.04 2.15 2.54 1mm5A1 GLN 16 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 1mm5A1 GLN 16 HG2 0.03 -0.08 0.05 -0.04 2.40 2.37 1mm5A1 GLN 16 HG3 0.02 0.17 0.15 -0.04 2.39 2.69 1mm5A1 GLN 16 HE21 0.02 0.02 0.06 -0.04 6.97 7.03 1mm5A1 GLN 16 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 1mm5A1 THR 17 H 0.03 0.20 -0.48 -0.55 8.28 7.48 1mm5A1 THR 17 HA 0.09 0.17 0.50 -0.75 4.39 4.40 1mm5A1 THR 17 HB 0.16 -0.06 0.01 -0.04 4.32 4.39 1mm5A1 THR 17 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 1mm5A1 TRP 18 H 0.25 0.16 -0.40 -0.55 7.97 7.43 1mm5A1 TRP 18 HA 0.01 0.13 0.67 -0.75 4.62 4.67 1mm5A1 TRP 18 HB2 0.00 0.12 0.15 -0.04 3.23 3.46 1mm5A1 TRP 18 HB3 0.02 -0.05 -0.02 -0.04 3.23 3.14 1mm5A1 TRP 18 HD1 -0.05 -0.00 -0.41 -0.04 7.22 6.72 1mm5A1 TRP 18 HE1 -0.06 -0.03 -0.05 -0.04 10.20 10.02 1mm5A1 TRP 18 HE3 0.01 0.00 -0.02 -0.04 7.59 7.54 1mm5A1 TRP 18 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.34 1mm5A1 TRP 18 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.05 1mm5A1 TRP 18 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.11 1mm5A1 GLN 19 H 0.18 0.32 -0.14 -0.55 8.47 8.29 1mm5A1 GLN 19 HA 0.11 0.06 0.63 -0.75 4.36 4.40 1mm5A1 GLN 19 HB2 0.08 0.11 0.20 -0.04 2.15 2.50 1mm5A1 GLN 19 HB3 0.06 -0.07 0.02 -0.04 2.02 1.99 1mm5A1 GLN 19 HG2 0.11 -0.05 0.01 -0.04 2.40 2.44 1mm5A1 GLN 19 HG3 0.10 0.11 0.11 -0.04 2.39 2.67 1mm5A1 GLN 19 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.97 1mm5A1 GLN 19 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.63 1mm5A1 GLN 20 H 0.08 0.25 -0.26 -0.55 8.47 7.99 1mm5A1 GLN 20 HA 0.03 0.14 0.89 -0.75 4.36 4.66 1mm5A1 GLN 20 HB2 0.04 0.22 0.26 -0.04 2.15 2.63 1mm5A1 GLN 20 HB3 0.02 0.01 0.19 -0.04 2.02 2.20 1mm5A1 GLN 20 HG2 0.02 -0.07 0.05 -0.04 2.40 2.35 1mm5A1 GLN 20 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 1mm5A1 GLN 20 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 1mm5A1 GLN 20 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.60 1mm5A1 PRO 21 HA 0.05 0.13 0.34 -0.51 4.44 4.45 1mm5A1 PRO 21 HB2 0.15 -0.11 0.11 -0.04 2.28 2.39 1mm5A1 PRO 21 HB3 0.33 0.06 0.05 -0.04 2.02 2.42 1mm5A1 PRO 21 HG2 -0.03 -0.03 -0.04 -0.04 2.03 1.89 1mm5A1 PRO 21 HG3 -0.01 0.01 0.01 -0.04 2.03 2.01 1mm5A1 PRO 21 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1mm5A1 PRO 21 HD3 0.05 0.24 -0.52 -0.04 3.65 3.38 1mm5A1 GLU 22 H 0.21 0.05 0.12 -0.55 8.60 8.43 1mm5A1 GLU 22 HA 0.08 -0.01 0.50 -0.75 4.29 4.11 1mm5A1 GLU 22 HB2 -0.02 0.07 -0.42 -0.04 2.09 1.68 1mm5A1 GLU 22 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1mm5A1 GLU 22 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 1mm5A1 GLU 22 HG3 -0.04 0.11 0.13 -0.04 2.34 2.50 1mm5A1 HIS 23 H 0.15 0.07 0.19 -0.55 8.41 8.27 1mm5A1 HIS 23 HA 0.10 0.22 0.93 -0.75 4.63 5.13 1mm5A1 HIS 23 HB2 0.11 -0.08 0.04 -0.04 3.26 3.29 1mm5A1 HIS 23 HB3 0.13 0.07 -0.12 -0.04 3.20 3.23 1mm5A1 HIS 23 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 1mm5A1 HIS 23 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.66 1mm5A1 TYR 24 H 0.33 0.22 0.33 -0.55 8.29 8.61 1mm5A1 TYR 24 HA 0.13 0.07 0.67 -0.75 4.56 4.68 1mm5A1 TYR 24 HB2 0.08 -0.21 0.20 -0.04 3.06 3.09 1mm5A1 TYR 24 HB3 0.15 -0.04 -0.07 -0.04 2.98 2.98 1mm5A1 TYR 24 HD2 0.06 -0.02 -0.10 -0.04 7.15 7.05 1mm5A1 TYR 24 HE2 -0.61 -0.02 -0.00 -0.04 6.85 6.17 1mm5A1 ASP 25 H 0.03 0.56 0.50 -0.55 8.40 8.94 1mm5A1 ASP 25 HA 0.24 0.21 0.89 -0.75 4.63 5.21 1mm5A1 ASP 25 HB2 0.17 0.18 -0.03 -0.04 2.71 3.00 1mm5A1 ASP 25 HB3 0.23 -0.07 -0.12 -0.04 2.70 2.70 1mm5A1 LEU 26 H 0.20 0.35 0.28 -0.55 8.37 8.66 1mm5A1 LEU 26 HA -0.16 0.20 0.75 -0.75 4.35 4.38 1mm5A1 LEU 26 HB2 -0.32 0.08 0.14 -0.04 1.64 1.49 1mm5A1 LEU 26 HB3 0.46 0.04 -0.09 -0.04 1.64 2.01 1mm5A1 LEU 26 HG 0.17 0.05 0.19 -0.04 1.64 2.00 1mm5A1 LEU 26 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1mm5A1 LEU 26 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.73 1mm5A1 TYR 27 H -0.81 0.23 -0.01 -0.55 8.29 7.16 1mm5A1 TYR 27 HA -0.11 0.35 1.06 -0.75 4.56 5.11 1mm5A1 TYR 27 HB2 -0.11 0.00 0.03 -0.04 3.06 2.95 1mm5A1 TYR 27 HB3 -0.03 -0.01 -0.09 -0.04 2.98 2.81 1mm5A1 TYR 27 HD2 -0.22 0.01 -0.32 -0.04 7.15 6.58 1mm5A1 TYR 27 HE2 -0.09 0.11 -0.12 -0.04 6.85 6.71 1mm5A1 ILE 28 H -0.11 0.43 0.30 -0.55 8.25 8.31 1mm5A1 ILE 28 HA -0.52 0.10 0.69 -0.75 4.18 3.69 1mm5A1 ILE 28 HB -0.36 0.06 0.16 -0.04 1.89 1.71 1mm5A1 ILE 28 HG12 -0.08 -0.01 -0.07 -0.04 1.49 1.29 1mm5A1 ILE 28 HG13 -0.12 -0.09 0.03 -0.04 1.21 0.99 1mm5A1 ILE 28 HG23 -0.26 -0.00 -0.09 -0.04 0.93 0.53 1mm5A1 ILE 28 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 1mm5A1 PRO 29 HA -0.92 -0.00 0.41 -0.51 4.44 3.43 1mm5A1 PRO 29 HB2 -1.10 0.06 0.03 -0.04 2.28 1.22 1mm5A1 PRO 29 HB3 -0.47 0.01 0.09 -0.04 2.02 1.61 1mm5A1 PRO 29 HG2 -1.76 0.04 0.13 -0.04 2.03 0.39 1mm5A1 PRO 29 HG3 -0.88 0.03 0.10 -0.04 2.03 1.23 1mm5A1 PRO 29 HD2 -0.85 0.15 0.27 -0.04 3.68 3.21 1mm5A1 PRO 29 HD3 -0.77 0.13 0.23 -0.04 3.65 3.20 1mm5A1 ALA 30 H 0.34 0.09 0.20 -0.55 8.40 8.49 1mm5A1 ALA 30 HA 0.07 0.14 0.75 -0.75 4.34 4.55 1mm5A1 ALA 30 HB3 0.09 -0.00 0.04 -0.04 1.41 1.50 1mm5A1 ILE 31 H 0.29 0.53 0.34 -0.55 8.25 8.87 1mm5A1 ILE 31 HA 0.21 0.09 0.75 -0.75 4.18 4.47 1mm5A1 ILE 31 HB 0.23 0.01 0.01 -0.04 1.89 2.09 1mm5A1 ILE 31 HG12 0.18 -0.06 -0.09 -0.04 1.49 1.49 1mm5A1 ILE 31 HG13 0.20 -0.01 0.09 -0.04 1.21 1.45 1mm5A1 ILE 31 HG23 0.16 0.00 -0.14 -0.04 0.93 0.91 1mm5A1 ILE 31 HD13 0.25 -0.00 -0.07 -0.04 0.88 1.01 1mm5A1 THR 32 H 0.21 0.23 0.23 -0.55 8.28 8.40 1mm5A1 THR 32 HA 0.15 0.12 1.05 -0.75 4.39 4.96 1mm5A1 THR 32 HB 0.27 -0.00 0.00 -0.04 4.32 4.55 1mm5A1 THR 32 HG23 0.13 -0.01 -0.02 -0.04 1.22 1.28 1mm5A1 TRP 33 H 0.02 0.32 0.32 -0.55 7.97 8.09 1mm5A1 TRP 33 HA 0.07 0.15 0.86 -0.75 4.62 4.94 1mm5A1 TRP 33 HB2 -0.18 0.23 0.28 -0.04 3.23 3.53 1mm5A1 TRP 33 HB3 -0.04 0.03 0.08 -0.04 3.23 3.27 1mm5A1 TRP 33 HD1 0.03 -0.04 -0.35 -0.04 7.22 6.82 1mm5A1 TRP 33 HE1 0.03 -0.00 -0.06 -0.04 10.20 10.13 1mm5A1 TRP 33 HE3 0.07 0.03 0.07 -0.04 7.59 7.72 1mm5A1 TRP 33 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1mm5A1 TRP 33 HZ3 0.07 0.04 0.03 -0.04 7.13 7.23 1mm5A1 TRP 33 HH2 0.02 -0.01 0.00 -0.04 7.19 7.16 1mm5A1 HIS 34 H 0.17 0.20 0.21 -0.55 8.41 8.45 1mm5A1 HIS 34 HA 0.06 0.17 0.97 -0.75 4.63 5.07 1mm5A1 HIS 34 HB2 -0.07 0.06 0.10 -0.04 3.26 3.31 1mm5A1 HIS 34 HB3 -0.01 -0.17 0.08 -0.04 3.20 3.06 1mm5A1 HIS 34 HD2 -0.10 -0.00 0.04 -0.04 6.97 6.86 1mm5A1 HIS 34 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1mm5A1 ALA 35 H 0.12 0.07 0.19 -0.55 8.40 8.23 1mm5A1 ALA 35 HA 0.15 0.28 0.83 -0.75 4.34 4.84 1mm5A1 ALA 35 HB3 0.06 0.02 0.02 -0.04 1.41 1.48 1mm5A1 ARG 36 H 0.13 -0.04 0.14 -0.55 8.46 8.13 1mm5A1 ARG 36 HA 0.10 0.13 0.40 -0.75 4.34 4.22 1mm5A1 ARG 36 HB2 0.10 -0.05 0.19 -0.04 1.90 2.10 1mm5A1 ARG 36 HB3 0.08 -0.07 0.00 -0.04 1.80 1.78 1mm5A1 ARG 36 HG2 0.07 0.04 0.04 -0.04 1.67 1.79 1mm5A1 ARG 36 HG3 0.07 0.02 0.06 -0.04 1.67 1.78 1mm5A1 ARG 36 HD2 0.05 0.03 -0.00 -0.04 3.22 3.26 1mm5A1 ARG 36 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 1mm5A1 PHE 37 H 0.14 -0.00 -0.10 -0.55 8.34 7.82 1mm5A1 PHE 37 HA -0.03 0.01 0.23 -0.75 4.62 4.08 1mm5A1 PHE 37 HB2 0.00 0.08 -0.52 -0.04 3.15 2.67 1mm5A1 PHE 37 HB3 0.00 0.09 0.14 -0.04 3.06 3.25 1mm5A1 PHE 37 HD2 -0.04 0.03 0.03 -0.04 7.28 7.26 1mm5A1 PHE 37 HE2 -0.13 -0.01 0.02 -0.04 7.38 7.21 1mm5A1 PHE 37 HZ -0.11 -0.01 0.01 -0.04 7.32 7.17 1mm5A1 ALA 38 H 0.07 -0.10 -0.36 -0.55 8.40 7.47 1mm5A1 ALA 38 HA 0.12 0.24 0.74 -0.75 4.34 4.68 1mm5A1 ALA 38 HB3 0.08 0.00 -0.08 -0.04 1.41 1.37 1mm5A1 TYR 39 H 0.18 0.17 0.05 -0.55 8.29 8.13 1mm5A1 TYR 39 HA -0.04 0.13 0.49 -0.75 4.56 4.38 1mm5A1 TYR 39 HB2 -0.00 0.00 0.12 -0.04 3.06 3.14 1mm5A1 TYR 39 HB3 -0.00 -0.01 0.15 -0.04 2.98 3.07 1mm5A1 TYR 39 HD2 -0.02 -0.01 -0.07 -0.04 7.15 7.00 1mm5A1 TYR 39 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.75 1mm5A1 ASP 40 H -0.14 0.35 0.17 -0.55 8.40 8.24 1mm5A1 ASP 40 HA -0.02 -0.07 0.34 -0.75 4.63 4.12 1mm5A1 ASP 40 HB2 -0.12 0.07 0.17 -0.04 2.71 2.79 1mm5A1 ASP 40 HB3 -0.07 -0.03 -0.03 -0.04 2.70 2.53 1mm5A1 LYS 41 H -0.00 0.09 0.19 -0.55 8.42 8.14 1mm5A1 LYS 41 HA -0.04 0.18 0.49 -0.75 4.32 4.19 1mm5A1 LYS 41 HB2 0.07 0.09 -0.05 -0.04 1.87 1.94 1mm5A1 LYS 41 HB3 0.04 -0.02 0.18 -0.04 1.79 1.95 1mm5A1 LYS 41 HG2 -0.13 0.28 -0.19 -0.04 1.46 1.38 1mm5A1 LYS 41 HG3 0.16 -0.04 -0.13 -0.04 1.46 1.41 1mm5A1 LYS 41 HD2 0.05 -0.04 0.02 -0.04 1.69 1.68 1mm5A1 LYS 41 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 1mm5A1 LYS 41 HE2 0.10 -0.04 -0.02 -0.04 2.99 2.99 1mm5A1 LYS 41 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1mm5A1 GLU 42 H -0.00 -0.01 0.04 -0.55 8.60 8.08 1mm5A1 GLU 42 HA 0.01 0.31 0.97 -0.75 4.29 4.83 1mm5A1 GLU 42 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 1mm5A1 GLU 42 HB3 0.01 -0.02 0.09 -0.04 1.99 2.04 1mm5A1 GLU 42 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1mm5A1 GLU 42 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1mm5A1 LYS 43 H 0.00 0.07 0.06 -0.55 8.42 7.99 1mm5A1 LYS 43 HA 0.01 0.26 0.87 -0.75 4.32 4.70 1mm5A1 LYS 43 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 1mm5A1 LYS 43 HB3 0.02 0.02 0.14 -0.04 1.79 1.92 1mm5A1 LYS 43 HG2 0.03 0.01 0.08 -0.04 1.46 1.54 1mm5A1 LYS 43 HG3 0.02 0.02 0.12 -0.04 1.46 1.58 1mm5A1 LYS 43 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1mm5A1 LYS 43 HD3 0.02 0.01 0.01 -0.04 1.68 1.69 1mm5A1 LYS 43 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1mm5A1 LYS 43 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1mm5A1 THR 44 H -0.01 0.09 -0.52 -0.55 8.28 7.30 1mm5A1 THR 44 HA -0.02 0.24 0.56 -0.75 4.39 4.42 1mm5A1 THR 44 HB -0.03 0.07 -0.16 -0.04 4.32 4.15 1mm5A1 THR 44 HG23 -0.06 -0.01 -0.30 -0.04 1.22 0.81 1mm5A1 ASP 45 H -0.00 0.12 -0.11 -0.55 8.40 7.86 1mm5A1 ASP 45 HA -0.01 0.11 0.37 -0.75 4.63 4.34 1mm5A1 ASP 45 HB2 0.01 0.01 0.04 -0.04 2.71 2.72 1mm5A1 ASP 45 HB3 0.01 0.01 -0.07 -0.04 2.70 2.62 1mm5A1 ARG 46 H 0.01 0.04 -0.27 -0.55 8.46 7.69 1mm5A1 ARG 46 HA 0.03 0.22 0.80 -0.75 4.34 4.64 1mm5A1 ARG 46 HB2 0.03 -0.05 -0.16 -0.04 1.90 1.67 1mm5A1 ARG 46 HB3 0.05 0.08 -0.15 -0.04 1.80 1.74 1mm5A1 ARG 46 HG2 0.07 -0.10 0.10 -0.04 1.67 1.71 1mm5A1 ARG 46 HG3 0.04 0.06 0.05 -0.04 1.67 1.78 1mm5A1 ARG 46 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1mm5A1 ARG 46 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1mm5A1 TYR 47 H 0.15 0.11 0.08 -0.55 8.29 8.08 1mm5A1 TYR 47 HA -0.00 0.05 0.42 -0.75 4.56 4.28 1mm5A1 TYR 47 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.13 1mm5A1 TYR 47 HB3 -0.01 -0.01 0.08 -0.04 2.98 3.00 1mm5A1 TYR 47 HD2 -0.01 -0.01 -0.26 -0.04 7.15 6.84 1mm5A1 TYR 47 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 1mm5A1 ASN 48 H -0.06 0.17 0.24 -0.55 8.53 8.33 1mm5A1 ASN 48 HA 0.12 0.16 0.92 -0.75 4.76 5.21 1mm5A1 ASN 48 HB2 0.02 0.03 0.11 -0.04 2.88 3.00 1mm5A1 ASN 48 HB3 0.05 0.00 -0.09 -0.04 2.79 2.72 1mm5A1 ASN 48 HD21 0.06 0.02 -0.02 -0.04 7.03 7.04 1mm5A1 ASN 48 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 1mm5A1 GLU 49 H 0.09 0.18 0.13 -0.55 8.60 8.46 1mm5A1 GLU 49 HA 0.10 0.17 0.97 -0.75 4.29 4.77 1mm5A1 GLU 49 HB2 0.05 -0.03 -0.00 -0.04 2.09 2.07 1mm5A1 GLU 49 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 1mm5A1 GLU 49 HG2 -0.01 0.04 0.06 -0.04 2.34 2.40 1mm5A1 GLU 49 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.22 1mm5A1 ARG 50 H 0.04 0.20 0.16 -0.55 8.46 8.31 1mm5A1 ARG 50 HA 0.07 0.18 0.97 -0.75 4.34 4.80 1mm5A1 ARG 50 HB2 0.17 -0.01 0.08 -0.04 1.90 2.10 1mm5A1 ARG 50 HB3 0.20 0.08 0.08 -0.04 1.80 2.12 1mm5A1 ARG 50 HG2 0.10 0.03 -0.26 -0.04 1.67 1.49 1mm5A1 ARG 50 HG3 0.10 -0.00 -0.13 -0.04 1.67 1.59 1mm5A1 ARG 50 HD2 0.12 -0.01 -0.02 -0.04 3.22 3.26 1mm5A1 ARG 50 HD3 0.17 0.04 0.01 -0.04 3.22 3.39 1mm5A1 PRO 51 HA -0.09 0.04 0.45 -0.51 4.44 4.34 1mm5A1 PRO 51 HB2 -0.18 0.14 0.07 -0.04 2.28 2.27 1mm5A1 PRO 51 HB3 -0.08 -0.02 0.06 -0.04 2.02 1.95 1mm5A1 PRO 51 HG2 -0.07 0.28 0.05 -0.04 2.03 2.25 1mm5A1 PRO 51 HG3 -0.06 -0.01 -0.38 -0.04 2.03 1.53 1mm5A1 PRO 51 HD2 0.12 0.03 0.23 -0.04 3.68 4.01 1mm5A1 PRO 51 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1mm5A1 TRP 52 H 0.00 0.10 0.21 -0.55 7.97 7.73 1mm5A1 TRP 52 HA 0.01 0.21 0.95 -0.75 4.62 5.03 1mm5A1 TRP 52 HB2 -0.06 -0.03 0.11 -0.04 3.23 3.21 1mm5A1 TRP 52 HB3 -0.05 0.05 0.22 -0.04 3.23 3.41 1mm5A1 TRP 52 HD1 0.20 0.30 -0.04 -0.04 7.22 7.65 1mm5A1 TRP 52 HE1 0.10 -0.03 -0.01 -0.04 10.20 10.22 1mm5A1 TRP 52 HE3 -0.03 0.01 0.05 -0.04 7.59 7.58 1mm5A1 TRP 52 HZ2 0.06 -0.02 -0.01 -0.04 7.44 7.43 1mm5A1 TRP 52 HZ3 -0.01 0.00 0.02 -0.04 7.13 7.11 1mm5A1 TRP 52 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 1mm5A1 GLY 53 H 0.08 0.19 0.25 -0.55 8.43 8.40 1mm5A1 GLY 53 HA2 -0.12 0.17 0.94 -0.51 4.01 4.49 1mm5A1 GLY 53 HA3 0.02 0.03 0.46 -0.51 4.01 4.00 1mm5A1 GLY 54 H -0.06 0.43 0.34 -0.55 8.43 8.59 1mm5A1 GLY 54 HA2 -0.30 0.20 1.11 -0.51 4.01 4.51 1mm5A1 GLY 54 HA3 -0.18 0.03 0.39 -0.51 4.01 3.73 1mm5A1 GLY 55 H -0.71 0.37 0.37 -0.55 8.43 7.90 1mm5A1 GLY 55 HA2 -0.83 0.05 0.97 -0.51 4.01 3.69 1mm5A1 GLY 55 HA3 -1.85 0.06 0.42 -0.51 4.01 2.12 1mm5A1 PHE 56 H -0.47 0.26 0.35 -0.55 8.34 7.93 1mm5A1 PHE 56 HA -0.13 0.27 0.87 -0.75 4.62 4.87 1mm5A1 PHE 56 HB2 -0.04 0.12 0.11 -0.04 3.15 3.31 1mm5A1 PHE 56 HB3 -0.13 -0.09 0.24 -0.04 3.06 3.04 1mm5A1 PHE 56 HD2 0.09 0.13 0.04 -0.04 7.28 7.50 1mm5A1 PHE 56 HE2 0.11 -0.06 -0.04 -0.04 7.38 7.34 1mm5A1 PHE 56 HZ 0.15 -0.04 -0.01 -0.04 7.32 7.37 1mm5A1 GLY 57 H 0.02 0.39 0.34 -0.55 8.43 8.64 1mm5A1 GLY 57 HA2 0.06 -0.01 0.29 -0.51 4.01 3.84 1mm5A1 GLY 57 HA3 0.24 0.14 0.74 -0.51 4.01 4.62 1mm5A1 LEU 58 H 0.06 0.34 0.22 -0.55 8.37 8.43 1mm5A1 LEU 58 HA 0.06 0.24 0.91 -0.75 4.35 4.81 1mm5A1 LEU 58 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1mm5A1 LEU 58 HB3 0.01 0.00 0.16 -0.04 1.64 1.77 1mm5A1 LEU 58 HG -0.15 0.16 -0.44 -0.04 1.64 1.16 1mm5A1 LEU 58 HD13 -0.06 -0.00 -0.13 -0.04 0.93 0.70 1mm5A1 LEU 58 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.71 1mm5A1 SER 59 H 0.04 0.21 0.27 -0.55 8.46 8.44 1mm5A1 SER 59 HA -0.06 0.17 0.82 -0.75 4.49 4.67 1mm5A1 SER 59 HB2 0.11 -0.06 -0.03 -0.04 3.95 3.94 1mm5A1 SER 59 HB3 -0.19 0.05 0.02 -0.04 3.93 3.76 1mm5A1 ARG 60 H -0.30 0.49 0.28 -0.55 8.46 8.37 1mm5A1 ARG 60 HA -0.23 0.17 0.86 -0.75 4.34 4.38 1mm5A1 ARG 60 HB2 -0.25 -0.06 -0.02 -0.04 1.90 1.53 1mm5A1 ARG 60 HB3 -0.53 0.04 0.04 -0.04 1.80 1.30 1mm5A1 ARG 60 HG2 -0.56 0.02 0.11 -0.04 1.67 1.19 1mm5A1 ARG 60 HG3 -0.24 0.07 -0.26 -0.04 1.67 1.20 1mm5A1 ARG 60 HD2 -0.26 0.03 -0.05 -0.04 3.22 2.90 1mm5A1 ARG 60 HD3 -0.30 -0.04 -0.09 -0.04 3.22 2.76 1mm5A1 TRP 61 H -0.91 0.22 0.23 -0.55 7.97 6.96 1mm5A1 TRP 61 HA -0.38 0.31 1.14 -0.75 4.62 4.94 1mm5A1 TRP 61 HB2 -0.12 0.06 0.07 -0.04 3.23 3.20 1mm5A1 TRP 61 HB3 -0.67 0.03 -0.04 -0.04 3.23 2.51 1mm5A1 TRP 61 HD1 -0.12 -0.01 -0.20 -0.04 7.22 6.85 1mm5A1 TRP 61 HE1 -0.21 0.02 -0.01 -0.04 10.20 9.96 1mm5A1 TRP 61 HE3 -0.49 -0.08 -0.10 -0.04 7.59 6.88 1mm5A1 TRP 61 HZ2 -0.22 0.08 0.04 -0.04 7.44 7.30 1mm5A1 TRP 61 HZ3 -0.21 -0.01 0.11 -0.04 7.13 6.97 1mm5A1 TRP 61 HH2 -0.17 -0.04 0.10 -0.04 7.19 7.03 1mm5A1 ASP 62 H 0.14 0.71 0.36 -0.55 8.40 9.07 1mm5A1 ASP 62 HA -0.14 0.22 1.01 -0.75 4.63 4.97 1mm5A1 ASP 62 HB2 -0.01 0.04 -0.09 -0.04 2.71 2.62 1mm5A1 ASP 62 HB3 0.05 -0.10 0.01 -0.04 2.70 2.62 1mm5A1 GLU 63 H -0.03 0.22 0.18 -0.55 8.60 8.42 1mm5A1 GLU 63 HA 0.07 0.13 0.41 -0.75 4.29 4.15 1mm5A1 GLU 63 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 1mm5A1 GLU 63 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 1mm5A1 GLU 63 HG2 0.03 0.02 0.16 -0.04 2.34 2.51 1mm5A1 GLU 63 HG3 0.01 0.03 0.08 -0.04 2.34 2.43 1mm5A1 LYS 64 H 0.03 -0.03 -0.55 -0.55 8.42 7.32 1mm5A1 LYS 64 HA 0.04 0.20 0.65 -0.75 4.32 4.46 1mm5A1 LYS 64 HB2 0.01 -0.07 0.03 -0.04 1.87 1.80 1mm5A1 LYS 64 HB3 0.02 0.06 0.16 -0.04 1.79 1.98 1mm5A1 LYS 64 HG2 0.01 -0.01 -0.10 -0.04 1.46 1.32 1mm5A1 LYS 64 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.40 1mm5A1 LYS 64 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1mm5A1 LYS 64 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1mm5A1 LYS 64 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1mm5A1 LYS 64 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1mm5A1 GLY 65 H 0.11 0.28 -0.62 -0.55 8.43 7.65 1mm5A1 GLY 65 HA2 0.19 0.06 0.33 -0.51 4.01 4.08 1mm5A1 GLY 65 HA3 0.17 0.04 0.41 -0.51 4.01 4.11 1mm5A1 ASN 66 H 0.18 0.22 0.01 -0.55 8.53 8.39 1mm5A1 ASN 66 HA 0.27 0.28 0.98 -0.75 4.76 5.54 1mm5A1 ASN 66 HB2 0.10 -0.03 -0.15 -0.04 2.88 2.76 1mm5A1 ASN 66 HB3 0.14 -0.08 -0.09 -0.04 2.79 2.72 1mm5A1 ASN 66 HD21 0.04 -0.05 -0.06 -0.04 7.03 6.91 1mm5A1 ASN 66 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.65 1mm5A1 TRP 67 H 0.41 0.24 0.23 -0.55 7.97 8.30 1mm5A1 TRP 67 HA 0.16 0.26 1.15 -0.75 4.62 5.43 1mm5A1 TRP 67 HB2 0.11 -0.04 -0.03 -0.04 3.23 3.24 1mm5A1 TRP 67 HB3 0.08 -0.12 0.17 -0.04 3.23 3.32 1mm5A1 TRP 67 HD1 0.01 -0.07 -0.26 -0.04 7.22 6.87 1mm5A1 TRP 67 HE1 -0.02 -0.03 -0.13 -0.04 10.20 9.98 1mm5A1 TRP 67 HE3 0.11 0.00 -0.05 -0.04 7.59 7.61 1mm5A1 TRP 67 HZ2 -0.10 -0.02 -0.12 -0.04 7.44 7.16 1mm5A1 TRP 67 HZ3 -0.03 0.00 -0.05 -0.04 7.13 7.00 1mm5A1 TRP 67 HH2 -0.14 0.01 -0.09 -0.04 7.19 6.93 1mm5A1 HIS 68 H -0.07 0.36 0.06 -0.55 8.41 8.21 1mm5A1 HIS 68 HA -0.09 0.15 0.57 -0.75 4.63 4.50 1mm5A1 HIS 68 HB2 -0.25 -0.05 0.04 -0.04 3.26 2.96 1mm5A1 HIS 68 HB3 -0.21 -0.01 -0.06 -0.04 3.20 2.88 1mm5A1 HIS 68 HD2 -0.16 0.02 -0.06 -0.04 6.97 6.72 1mm5A1 HIS 68 HE1 -0.07 -0.02 -0.05 -0.04 7.75 7.57 1mm5A1 GLY 69 H -0.32 0.39 0.25 -0.55 8.43 8.21 1mm5A1 GLY 69 HA2 -0.10 0.20 0.96 -0.51 4.01 4.56 1mm5A1 GLY 69 HA3 -0.20 -0.02 0.17 -0.51 4.01 3.45 1mm5A1 LEU 70 H -0.15 0.46 0.21 -0.55 8.37 8.34 1mm5A1 LEU 70 HA -0.19 0.46 1.00 -0.75 4.35 4.86 1mm5A1 LEU 70 HB2 -0.02 0.05 0.05 -0.04 1.64 1.67 1mm5A1 LEU 70 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1mm5A1 LEU 70 HG 0.08 -0.05 -0.06 -0.04 1.64 1.57 1mm5A1 LEU 70 HD13 0.18 0.02 0.18 -0.04 0.93 1.27 1mm5A1 LEU 70 HD23 -0.08 0.00 -0.32 -0.04 0.89 0.46 1mm5A1 TYR 71 H -0.03 0.23 0.36 -0.55 8.29 8.30 1mm5A1 TYR 71 HA 0.14 0.27 1.07 -0.75 4.56 5.29 1mm5A1 TYR 71 HB2 0.08 -0.17 0.02 -0.04 3.06 2.94 1mm5A1 TYR 71 HB3 0.14 0.07 -0.02 -0.04 2.98 3.13 1mm5A1 TYR 71 HD2 0.04 0.06 -0.18 -0.04 7.15 7.03 1mm5A1 TYR 71 HE2 -0.03 0.03 -0.22 -0.04 6.85 6.59 1mm5A1 ALA 72 H 0.36 0.59 0.30 -0.55 8.40 9.10 1mm5A1 ALA 72 HA 0.16 0.38 0.84 -0.75 4.34 4.96 1mm5A1 ALA 72 HB3 0.10 -0.03 -0.11 -0.04 1.41 1.34 1mm5A1 MET 73 H 0.14 0.39 0.38 -0.55 8.47 8.83 1mm5A1 MET 73 HA 0.09 0.19 0.77 -0.75 4.52 4.81 1mm5A1 MET 73 HB2 -0.09 0.23 0.29 -0.04 2.15 2.55 1mm5A1 MET 73 HB3 -0.06 -0.16 0.07 -0.04 2.03 1.85 1mm5A1 MET 73 HG2 0.25 -0.02 -0.10 -0.04 2.63 2.71 1mm5A1 MET 73 HG3 0.15 -0.06 0.00 -0.04 2.56 2.61 1mm5A1 MET 73 HE3 0.00 -0.01 -0.17 -0.04 2.10 1.89 1mm5A1 ALA 74 H 0.03 0.51 0.31 -0.55 8.40 8.70 1mm5A1 ALA 74 HA 0.12 0.38 0.69 -0.75 4.34 4.78 1mm5A1 ALA 74 HB3 0.06 0.00 -0.07 -0.04 1.41 1.36 1mm5A1 PHE 75 H 0.22 0.33 0.26 -0.55 8.34 8.60 1mm5A1 PHE 75 HA 0.01 0.12 0.99 -0.75 4.62 4.99 1mm5A1 PHE 75 HB2 -0.02 -0.00 -0.04 -0.04 3.15 3.05 1mm5A1 PHE 75 HB3 0.01 0.00 0.03 -0.04 3.06 3.06 1mm5A1 PHE 75 HD2 -0.05 -0.06 -0.22 -0.04 7.28 6.91 1mm5A1 PHE 75 HE2 0.01 -0.09 -0.02 -0.04 7.38 7.24 1mm5A1 PHE 75 HZ 0.20 0.23 0.05 -0.04 7.32 7.75 1mm5A1 LYS 76 H -0.78 0.28 0.11 -0.55 8.42 7.47 1mm5A1 LYS 76 HA -0.06 0.33 0.98 -0.75 4.32 4.82 1mm5A1 LYS 76 HB2 -0.10 0.02 0.03 -0.04 1.87 1.78 1mm5A1 LYS 76 HB3 0.06 -0.04 0.01 -0.04 1.79 1.79 1mm5A1 LYS 76 HG2 -0.23 0.07 0.26 -0.04 1.46 1.51 1mm5A1 LYS 76 HG3 -0.40 -0.05 0.17 -0.04 1.46 1.14 1mm5A1 LYS 76 HD2 -0.11 -0.11 0.09 -0.04 1.69 1.52 1mm5A1 LYS 76 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.58 1mm5A1 LYS 76 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.91 1mm5A1 LYS 76 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1mm5A1 ASP 77 H -0.32 0.18 0.23 -0.55 8.40 7.94 1mm5A1 ASP 77 HA -0.03 0.21 0.67 -0.75 4.63 4.72 1mm5A1 ASP 77 HB2 -1.02 0.01 -0.15 -0.04 2.71 1.50 1mm5A1 ASP 77 HB3 -0.50 -0.13 0.05 -0.04 2.70 2.09 1mm5A1 SER 78 H 0.01 0.18 0.16 -0.55 8.46 8.26 1mm5A1 SER 78 HA -0.01 0.14 0.49 -0.75 4.49 4.36 1mm5A1 SER 78 HB2 0.10 0.04 0.08 -0.04 3.95 4.13 1mm5A1 SER 78 HB3 0.08 0.07 0.18 -0.04 3.93 4.23 1mm5A1 TRP 79 H -0.18 0.03 -0.25 -0.55 7.97 7.02 1mm5A1 TRP 79 HA -0.03 0.21 0.75 -0.75 4.62 4.79 1mm5A1 TRP 79 HB2 -0.04 0.05 0.19 -0.04 3.23 3.38 1mm5A1 TRP 79 HB3 -0.02 -0.02 0.03 -0.04 3.23 3.17 1mm5A1 TRP 79 HD1 -0.01 -0.06 0.01 -0.04 7.22 7.12 1mm5A1 TRP 79 HE1 -0.02 0.00 -0.03 -0.04 10.20 10.11 1mm5A1 TRP 79 HE3 -0.08 0.01 0.13 -0.04 7.59 7.61 1mm5A1 TRP 79 HZ2 -0.07 -0.00 -0.04 -0.04 7.44 7.28 1mm5A1 TRP 79 HZ3 -0.09 -0.02 0.07 -0.04 7.13 7.05 1mm5A1 TRP 79 HH2 -0.09 -0.00 0.01 -0.04 7.19 7.07 1mm5A1 ASN 80 H -0.24 0.29 -0.76 -0.55 8.53 7.28 1mm5A1 ASN 80 HA -0.33 -0.00 0.33 -0.75 4.76 4.00 1mm5A1 ASN 80 HB2 -0.10 -0.02 -0.33 -0.04 2.88 2.39 1mm5A1 ASN 80 HB3 -0.23 0.08 0.20 -0.04 2.79 2.80 1mm5A1 ASN 80 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.92 1mm5A1 ASN 80 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1mm5A1 LYS 81 H -0.57 0.10 0.08 -0.55 8.42 7.47 1mm5A1 LYS 81 HA -0.79 0.07 0.47 -0.75 4.32 3.30 1mm5A1 LYS 81 HB2 -2.03 0.24 -0.36 -0.04 1.87 -0.31 1mm5A1 LYS 81 HB3 -0.84 -0.12 -0.04 -0.04 1.79 0.74 1mm5A1 LYS 81 HG2 -0.41 0.01 0.09 -0.04 1.46 1.11 1mm5A1 LYS 81 HG3 -0.51 -0.01 -0.02 -0.04 1.46 0.87 1mm5A1 LYS 81 HD2 -0.19 -0.09 -0.32 -0.04 1.69 1.05 1mm5A1 LYS 81 HD3 -0.13 0.17 -0.42 -0.04 1.68 1.26 1mm5A1 LYS 81 HE2 0.01 0.11 -0.07 -0.04 2.99 3.01 1mm5A1 LYS 81 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 1mm5A1 TRP 82 H -0.52 0.15 0.14 -0.55 7.97 7.20 1mm5A1 TRP 82 HA -0.07 0.37 0.87 -0.75 4.62 5.04 1mm5A1 TRP 82 HB2 -0.02 0.00 0.13 -0.04 3.23 3.30 1mm5A1 TRP 82 HB3 -0.02 0.01 -0.02 -0.04 3.23 3.17 1mm5A1 TRP 82 HD1 -0.10 0.06 -0.19 -0.04 7.22 6.96 1mm5A1 TRP 82 HE1 -0.07 0.01 -0.05 -0.04 10.20 10.05 1mm5A1 TRP 82 HE3 -0.01 0.01 0.03 -0.04 7.59 7.58 1mm5A1 TRP 82 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.35 1mm5A1 TRP 82 HZ3 0.00 0.00 0.00 -0.04 7.13 7.10 1mm5A1 TRP 82 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1mm5A1 GLU 83 H 0.20 0.46 0.32 -0.55 8.60 9.03 1mm5A1 GLU 83 HA 0.11 0.32 0.97 -0.75 4.29 4.93 1mm5A1 GLU 83 HB2 0.17 -0.08 0.19 -0.04 2.09 2.33 1mm5A1 GLU 83 HB3 0.10 0.02 0.02 -0.04 1.99 2.09 1mm5A1 GLU 83 HG2 0.04 -0.00 -0.25 -0.04 2.34 2.08 1mm5A1 GLU 83 HG3 0.07 -0.06 -0.09 -0.04 2.34 2.23 1mm5A1 PRO 84 HA 0.11 0.30 0.75 -0.51 4.44 5.09 1mm5A1 PRO 84 HB2 0.09 0.04 0.03 -0.04 2.28 2.39 1mm5A1 PRO 84 HB3 0.10 -0.00 0.10 -0.04 2.02 2.18 1mm5A1 PRO 84 HG2 0.10 -0.10 0.21 -0.04 2.03 2.20 1mm5A1 PRO 84 HG3 0.12 0.01 0.07 -0.04 2.03 2.19 1mm5A1 PRO 84 HD2 0.11 0.29 0.33 -0.04 3.68 4.37 1mm5A1 PRO 84 HD3 0.16 0.25 0.04 -0.04 3.65 4.07 1mm5A1 ILE 85 H 0.11 0.47 0.40 -0.55 8.25 8.69 1mm5A1 ILE 85 HA 0.10 0.42 1.00 -0.75 4.18 4.95 1mm5A1 ILE 85 HB 0.13 -0.10 -0.02 -0.04 1.89 1.86 1mm5A1 ILE 85 HG12 0.10 0.12 -0.26 -0.04 1.49 1.40 1mm5A1 ILE 85 HG13 0.07 -0.05 -0.18 -0.04 1.21 1.02 1mm5A1 ILE 85 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 1mm5A1 ILE 85 HD13 0.08 0.03 -0.31 -0.04 0.88 0.64 1mm5A1 ALA 86 H 0.11 0.25 0.23 -0.55 8.40 8.45 1mm5A1 ALA 86 HA 0.16 0.48 0.95 -0.75 4.34 5.17 1mm5A1 ALA 86 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1mm5A1 GLY 87 H 0.19 0.17 0.32 -0.55 8.43 8.56 1mm5A1 GLY 87 HA2 0.13 0.44 0.82 -0.51 4.01 4.89 1mm5A1 GLY 87 HA3 0.09 -0.03 0.20 -0.51 4.01 3.75 1mm5A1 TYR 88 H 0.06 0.19 0.19 -0.55 8.29 8.18 1mm5A1 TYR 88 HA -0.13 0.30 0.85 -0.75 4.56 4.82 1mm5A1 TYR 88 HB2 -0.03 0.07 -0.16 -0.04 3.06 2.91 1mm5A1 TYR 88 HB3 -0.02 -0.01 0.16 -0.04 2.98 3.07 1mm5A1 TYR 88 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1mm5A1 TYR 88 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.79 1mm5A1 GLY 89 H -0.47 0.37 0.34 -0.55 8.43 8.13 1mm5A1 GLY 89 HA2 -0.04 0.07 0.57 -0.51 4.01 4.10 1mm5A1 GLY 89 HA3 -0.11 0.24 0.68 -0.51 4.01 4.30 1mm5A1 TRP 90 H -0.26 0.38 0.36 -0.55 7.97 7.90 1mm5A1 TRP 90 HA -0.09 0.24 1.01 -0.75 4.62 5.03 1mm5A1 TRP 90 HB2 0.03 0.01 0.06 -0.04 3.23 3.28 1mm5A1 TRP 90 HB3 -0.08 0.00 -0.05 -0.04 3.23 3.07 1mm5A1 TRP 90 HD1 -0.03 -0.02 0.07 -0.04 7.22 7.19 1mm5A1 TRP 90 HE1 -0.02 0.01 0.05 -0.04 10.20 10.20 1mm5A1 TRP 90 HE3 0.09 0.04 -0.23 -0.04 7.59 7.45 1mm5A1 TRP 90 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.37 1mm5A1 TRP 90 HZ3 0.09 0.03 -0.02 -0.04 7.13 7.19 1mm5A1 TRP 90 HH2 0.07 0.01 0.00 -0.04 7.19 7.22 1mm5A1 GLU 91 H 0.33 0.41 0.32 -0.55 8.60 9.11 1mm5A1 GLU 91 HA -0.08 0.10 1.00 -0.75 4.29 4.56 1mm5A1 GLU 91 HB2 0.25 0.07 -0.11 -0.04 2.09 2.26 1mm5A1 GLU 91 HB3 -0.01 0.02 -0.30 -0.04 1.99 1.67 1mm5A1 GLU 91 HG2 -0.10 -0.03 -0.33 -0.04 2.34 1.84 1mm5A1 GLU 91 HG3 -0.10 0.01 -0.81 -0.04 2.34 1.40 1mm5A1 SER 92 H 0.06 0.72 0.35 -0.55 8.46 9.04 1mm5A1 SER 92 HA 0.24 0.18 1.00 -0.75 4.49 5.16 1mm5A1 SER 92 HB2 0.18 0.01 0.26 -0.04 3.95 4.36 1mm5A1 SER 92 HB3 0.15 -0.00 0.09 -0.04 3.93 4.12 1mm5A1 THR 93 H 0.06 0.23 0.04 -0.55 8.28 8.06 1mm5A1 THR 93 HA -0.08 0.11 0.79 -0.75 4.39 4.45 1mm5A1 THR 93 HB -0.71 -0.04 -0.17 -0.04 4.32 3.36 1mm5A1 THR 93 HG23 -0.89 0.01 -0.03 -0.04 1.22 0.26 1mm5A1 TRP 94 H 0.13 0.62 0.30 -0.55 7.97 8.47 1mm5A1 TRP 94 HA -0.05 0.10 0.82 -0.75 4.62 4.73 1mm5A1 TRP 94 HB2 -0.06 -0.02 0.16 -0.04 3.23 3.27 1mm5A1 TRP 94 HB3 -0.08 -0.01 0.09 -0.04 3.23 3.19 1mm5A1 TRP 94 HD1 -0.02 -0.05 -0.07 -0.04 7.22 7.03 1mm5A1 TRP 94 HE1 -0.00 -0.05 0.01 -0.04 10.20 10.12 1mm5A1 TRP 94 HE3 0.00 0.04 -0.09 -0.04 7.59 7.50 1mm5A1 TRP 94 HZ2 0.01 -0.03 0.02 -0.04 7.44 7.40 1mm5A1 TRP 94 HZ3 0.03 0.01 0.02 -0.04 7.13 7.15 1mm5A1 TRP 94 HH2 0.02 -0.03 0.02 -0.04 7.19 7.17 1mm5A1 ARG 95 H -0.82 0.13 0.22 -0.55 8.46 7.43 1mm5A1 ARG 95 HA -0.17 0.27 0.95 -0.75 4.34 4.63 1mm5A1 ARG 95 HB2 -0.33 -0.01 0.09 -0.04 1.90 1.61 1mm5A1 ARG 95 HB3 -0.15 0.09 0.08 -0.04 1.80 1.78 1mm5A1 ARG 95 HG2 -0.14 0.06 -0.12 -0.04 1.67 1.43 1mm5A1 ARG 95 HG3 -0.24 -0.07 -0.09 -0.04 1.67 1.23 1mm5A1 ARG 95 HD2 -0.10 0.03 -0.00 -0.04 3.22 3.10 1mm5A1 ARG 95 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1mm5A1 PRO 96 HA -0.00 0.05 0.36 -0.51 4.44 4.34 1mm5A1 PRO 96 HB2 0.05 -0.25 0.05 -0.04 2.28 2.09 1mm5A1 PRO 96 HB3 0.14 0.03 0.05 -0.04 2.02 2.19 1mm5A1 PRO 96 HG2 0.03 0.14 -0.62 -0.04 2.03 1.54 1mm5A1 PRO 96 HG3 0.16 -0.05 -0.10 -0.04 2.03 2.00 1mm5A1 PRO 96 HD2 -0.05 0.14 0.08 -0.04 3.68 3.81 1mm5A1 PRO 96 HD3 -0.05 0.37 0.20 -0.04 3.65 4.12 1mm5A1 LEU 97 H 0.01 -0.04 0.11 -0.55 8.37 7.91 1mm5A1 LEU 97 HA -0.04 0.25 0.74 -0.75 4.35 4.55 1mm5A1 LEU 97 HB2 0.01 -0.12 0.22 -0.04 1.64 1.71 1mm5A1 LEU 97 HB3 0.00 0.04 0.05 -0.04 1.64 1.69 1mm5A1 LEU 97 HG -0.01 0.10 0.01 -0.04 1.64 1.69 1mm5A1 LEU 97 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 1mm5A1 LEU 97 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 1mm5A1 ALA 98 H 0.01 -0.02 0.15 -0.55 8.40 7.99 1mm5A1 ALA 98 HA 0.00 0.13 0.51 -0.75 4.34 4.23 1mm5A1 ALA 98 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 1mm5A1 ASP 99 H 0.02 -0.10 -0.02 -0.55 8.40 7.75 1mm5A1 ASP 99 HA 0.03 0.08 0.39 -0.75 4.63 4.37 1mm5A1 ASP 99 HB2 0.03 -0.03 0.11 -0.04 2.71 2.79 1mm5A1 ASP 99 HB3 0.10 0.12 -0.03 -0.04 2.70 2.86 1mm5A1 GLU 100 H 0.07 -0.16 0.15 -0.55 8.60 8.13 1mm5A1 GLU 100 HA 0.01 0.25 0.54 -0.75 4.29 4.33 1mm5A1 GLU 100 HB2 0.03 0.07 -0.31 -0.04 2.09 1.85 1mm5A1 GLU 100 HB3 0.05 -0.07 -0.03 -0.04 1.99 1.90 1mm5A1 GLU 100 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.21 1mm5A1 GLU 100 HG3 -0.01 0.05 0.07 -0.04 2.34 2.42 1mm5A1 ASN 101 H 0.09 -0.01 0.18 -0.55 8.53 8.25 1mm5A1 ASN 101 HA 0.13 0.14 0.40 -0.75 4.76 4.68 1mm5A1 ASN 101 HB2 0.16 -0.06 0.15 -0.04 2.88 3.10 1mm5A1 ASN 101 HB3 0.17 -0.12 0.12 -0.04 2.79 2.92 1mm5A1 ASN 101 HD21 0.11 -0.02 0.05 -0.04 7.03 7.13 1mm5A1 ASN 101 HD22 0.08 0.06 0.04 -0.04 7.74 7.88 1mm5A1 PHE 102 H 0.23 -0.15 -0.08 -0.55 8.34 7.79 1mm5A1 PHE 102 HA 0.04 0.31 0.69 -0.75 4.62 4.90 1mm5A1 PHE 102 HB2 -0.04 -0.08 0.11 -0.04 3.15 3.10 1mm5A1 PHE 102 HB3 -0.03 -0.09 0.09 -0.04 3.06 2.99 1mm5A1 PHE 102 HD2 0.03 0.04 -0.06 -0.04 7.28 7.25 1mm5A1 PHE 102 HE2 -0.00 -0.03 -0.08 -0.04 7.38 7.22 1mm5A1 PHE 102 HZ -0.05 -0.02 -0.08 -0.04 7.32 7.13 1mm5A1 HIS 103 H -0.54 0.43 0.44 -0.55 8.41 8.19 1mm5A1 HIS 103 HA -0.35 0.30 1.00 -0.75 4.63 4.83 1mm5A1 HIS 103 HB2 -0.37 -0.05 -0.05 -0.04 3.26 2.76 1mm5A1 HIS 103 HB3 -0.22 0.11 -0.12 -0.04 3.20 2.93 1mm5A1 HIS 103 HD2 -0.00 0.18 -0.00 -0.04 6.97 7.10 1mm5A1 HIS 103 HE1 -0.04 -0.11 -0.36 -0.04 7.75 7.20 1mm5A1 LEU 104 H -0.18 0.55 0.27 -0.55 8.37 8.46 1mm5A1 LEU 104 HA -0.17 0.24 1.03 -0.75 4.35 4.69 1mm5A1 LEU 104 HB2 -0.50 -0.03 -0.19 -0.04 1.64 0.89 1mm5A1 LEU 104 HB3 -0.11 -0.03 0.08 -0.04 1.64 1.54 1mm5A1 LEU 104 HG -0.13 0.02 0.11 -0.04 1.64 1.60 1mm5A1 LEU 104 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1mm5A1 LEU 104 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1mm5A1 GLY 105 H -0.07 0.42 0.32 -0.55 8.43 8.56 1mm5A1 GLY 105 HA2 -0.04 0.04 0.53 -0.51 4.01 4.03 1mm5A1 GLY 105 HA3 -0.05 0.19 0.67 -0.51 4.01 4.30 1mm5A1 LEU 106 H -0.05 0.43 0.37 -0.55 8.37 8.57 1mm5A1 LEU 106 HA -0.09 0.08 0.96 -0.75 4.35 4.54 1mm5A1 LEU 106 HB2 -0.08 -0.03 0.06 -0.04 1.64 1.55 1mm5A1 LEU 106 HB3 -0.11 0.09 0.21 -0.04 1.64 1.78 1mm5A1 LEU 106 HG -0.04 0.14 -0.04 -0.04 1.64 1.65 1mm5A1 LEU 106 HD13 -0.07 -0.02 -0.22 -0.04 0.93 0.58 1mm5A1 LEU 106 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1mm5A1 GLY 107 H -0.30 0.70 0.44 -0.55 8.43 8.73 1mm5A1 GLY 107 HA2 -0.42 0.06 0.60 -0.51 4.01 3.74 1mm5A1 GLY 107 HA3 -0.29 0.03 0.56 -0.51 4.01 3.79 1mm5A1 PHE 108 H -0.54 0.64 0.36 -0.55 8.34 8.25 1mm5A1 PHE 108 HA -0.26 0.07 1.04 -0.75 4.62 4.71 1mm5A1 PHE 108 HB2 -0.57 -0.02 0.17 -0.04 3.15 2.69 1mm5A1 PHE 108 HB3 -0.22 0.02 -0.01 -0.04 3.06 2.81 1mm5A1 PHE 108 HD2 -0.48 -0.01 -0.04 -0.04 7.28 6.71 1mm5A1 PHE 108 HE2 -0.09 0.01 -0.03 -0.04 7.38 7.23 1mm5A1 PHE 108 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1mm5A1 THR 109 H -0.06 0.46 0.22 -0.55 8.28 8.35 1mm5A1 THR 109 HA -0.05 0.15 0.81 -0.75 4.39 4.54 1mm5A1 THR 109 HB 0.18 0.08 -0.07 -0.04 4.32 4.47 1mm5A1 THR 109 HG23 -0.24 -0.04 -0.25 -0.04 1.22 0.65 1mm5A1 ALA 110 H 0.05 0.36 0.12 -0.55 8.40 8.38 1mm5A1 ALA 110 HA 0.05 0.26 1.16 -0.75 4.34 5.06 1mm5A1 ALA 110 HB3 0.07 -0.00 0.11 -0.04 1.41 1.54 1mm5A1 GLY 111 H 0.07 0.37 0.28 -0.55 8.43 8.60 1mm5A1 GLY 111 HA2 0.13 0.27 0.70 -0.51 4.01 4.61 1mm5A1 GLY 111 HA3 0.10 -0.03 0.22 -0.51 4.01 3.79 1mm5A1 VAL 112 H 0.10 0.37 0.31 -0.55 8.24 8.46 1mm5A1 VAL 112 HA 0.06 0.24 0.99 -0.75 4.13 4.66 1mm5A1 VAL 112 HB 0.05 0.01 -0.18 -0.04 2.12 1.96 1mm5A1 VAL 112 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.80 1mm5A1 VAL 112 HG23 0.06 0.03 0.15 -0.04 0.95 1.16 1mm5A1 THR 113 H 0.06 0.48 0.17 -0.55 8.28 8.45 1mm5A1 THR 113 HA 0.08 0.33 0.95 -0.75 4.39 5.00 1mm5A1 THR 113 HB 0.10 -0.00 0.14 -0.04 4.32 4.52 1mm5A1 THR 113 HG23 0.08 0.01 -0.08 -0.04 1.22 1.20 1mm5A1 ALA 114 H 0.09 0.48 0.27 -0.55 8.40 8.69 1mm5A1 ALA 114 HA 0.09 0.01 0.66 -0.75 4.34 4.33 1mm5A1 ALA 114 HB3 0.08 0.00 0.09 -0.04 1.41 1.54 1mm5A1 ARG 115 H 0.10 0.17 0.18 -0.55 8.46 8.35 1mm5A1 ARG 115 HA 0.09 0.05 0.62 -0.75 4.34 4.35 1mm5A1 ARG 115 HB2 0.20 0.13 -0.15 -0.04 1.90 2.04 1mm5A1 ARG 115 HB3 0.13 -0.05 -0.09 -0.04 1.80 1.75 1mm5A1 ARG 115 HG2 0.06 -0.00 0.15 -0.04 1.67 1.84 1mm5A1 ARG 115 HG3 0.10 0.03 -0.20 -0.04 1.67 1.56 1mm5A1 ARG 115 HD2 -0.20 -0.00 -0.05 -0.04 3.22 2.93 1mm5A1 ARG 115 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1mm5A1 ASP 116 H 0.08 0.17 0.12 -0.55 8.40 8.22 1mm5A1 ASP 116 HA 0.09 0.09 0.68 -0.75 4.63 4.74 1mm5A1 ASP 116 HB2 0.08 0.01 0.13 -0.04 2.71 2.89 1mm5A1 ASP 116 HB3 0.08 0.00 0.21 -0.04 2.70 2.95 1mm5A1 ASN 117 H 0.10 0.37 0.25 -0.55 8.53 8.70 1mm5A1 ASN 117 HA 0.15 0.09 0.38 -0.75 4.76 4.62 1mm5A1 ASN 117 HB2 0.06 0.13 -0.60 -0.04 2.88 2.43 1mm5A1 ASN 117 HB3 -0.07 -0.38 -0.06 -0.04 2.79 2.24 1mm5A1 ASN 117 HD21 0.05 -0.07 0.10 -0.04 7.03 7.07 1mm5A1 ASN 117 HD22 0.08 0.89 0.48 -0.04 7.74 9.14 1mm5A1 TRP 118 H -0.00 0.20 0.08 -0.55 7.97 7.70 1mm5A1 TRP 118 HA 0.04 0.23 0.77 -0.75 4.62 4.91 1mm5A1 TRP 118 HB2 0.02 0.04 0.22 -0.04 3.23 3.47 1mm5A1 TRP 118 HB3 0.03 0.01 0.07 -0.04 3.23 3.30 1mm5A1 TRP 118 HD1 0.03 -0.01 0.05 -0.04 7.22 7.25 1mm5A1 TRP 118 HE1 0.02 0.02 0.01 -0.04 10.20 10.20 1mm5A1 TRP 118 HE3 0.02 0.02 0.14 -0.04 7.59 7.73 1mm5A1 TRP 118 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1mm5A1 TRP 118 HZ3 0.01 0.01 0.03 -0.04 7.13 7.14 1mm5A1 TRP 118 HH2 0.01 0.00 0.00 -0.04 7.19 7.17 1mm5A1 ASN 119 H -0.10 0.01 -0.62 -0.55 8.53 7.28 1mm5A1 ASN 119 HA -0.12 0.15 0.49 -0.75 4.76 4.53 1mm5A1 ASN 119 HB2 -0.33 0.03 0.01 -0.04 2.88 2.56 1mm5A1 ASN 119 HB3 -0.85 0.15 -0.13 -0.04 2.79 1.92 1mm5A1 ASN 119 HD21 -0.53 0.07 -0.05 -0.04 7.03 6.48 1mm5A1 ASN 119 HD22 -1.43 -0.11 -0.29 -0.04 7.74 5.86 1mm5A1 TYR 120 H -0.04 -0.02 -0.07 -0.55 8.29 7.60 1mm5A1 TYR 120 HA -0.06 0.24 0.66 -0.75 4.56 4.65 1mm5A1 TYR 120 HB2 -0.10 -0.09 0.03 -0.04 3.06 2.85 1mm5A1 TYR 120 HB3 -0.02 0.02 0.08 -0.04 2.98 3.01 1mm5A1 TYR 120 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 1mm5A1 TYR 120 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 1mm5A1 ILE 121 H -0.01 0.18 -0.67 -0.55 8.25 7.20 1mm5A1 ILE 121 HA 0.08 0.22 0.49 -0.75 4.18 4.21 1mm5A1 ILE 121 HB 0.04 0.05 0.09 -0.04 1.89 2.03 1mm5A1 ILE 121 HG12 0.01 -0.05 -0.05 -0.04 1.49 1.36 1mm5A1 ILE 121 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.10 1mm5A1 ILE 121 HG23 0.06 -0.04 -0.01 -0.04 0.93 0.89 1mm5A1 ILE 121 HD13 0.01 0.02 -0.22 -0.04 0.88 0.65 1mm5A1 PRO 122 HA 0.08 0.35 0.53 -0.51 4.44 4.89 1mm5A1 PRO 122 HB2 0.04 0.00 0.07 -0.04 2.28 2.35 1mm5A1 PRO 122 HB3 0.06 0.02 -0.06 -0.04 2.02 2.00 1mm5A1 PRO 122 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 1mm5A1 PRO 122 HG3 0.07 -0.20 0.23 -0.04 2.03 2.10 1mm5A1 PRO 122 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1mm5A1 PRO 122 HD3 0.08 0.31 0.36 -0.04 3.65 4.36 1mm5A1 LEU 123 H 0.05 0.41 0.28 -0.55 8.37 8.57 1mm5A1 LEU 123 HA 0.01 0.16 0.94 -0.75 4.35 4.71 1mm5A1 LEU 123 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 1mm5A1 LEU 123 HB3 -0.02 0.03 0.07 -0.04 1.64 1.69 1mm5A1 LEU 123 HG -0.03 0.20 -0.50 -0.04 1.64 1.27 1mm5A1 LEU 123 HD13 -0.16 -0.03 -0.02 -0.04 0.93 0.68 1mm5A1 LEU 123 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 1mm5A1 PRO 124 HA 0.04 0.13 0.57 -0.51 4.44 4.66 1mm5A1 PRO 124 HB2 0.03 0.01 -0.05 -0.04 2.28 2.22 1mm5A1 PRO 124 HB3 0.03 0.02 0.02 -0.04 2.02 2.04 1mm5A1 PRO 124 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1mm5A1 PRO 124 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 1mm5A1 PRO 124 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1mm5A1 PRO 124 HD3 0.01 0.17 0.17 -0.04 3.65 3.95 1mm5A1 VAL 125 H 0.04 0.40 0.22 -0.55 8.24 8.35 1mm5A1 VAL 125 HA 0.02 0.08 0.72 -0.75 4.13 4.19 1mm5A1 VAL 125 HB 0.01 0.01 0.01 -0.04 2.12 2.11 1mm5A1 VAL 125 HG13 0.02 0.06 -0.13 -0.04 0.97 0.88 1mm5A1 VAL 125 HG23 0.03 -0.05 0.03 -0.04 0.95 0.92 1mm5A1 LEU 126 H 0.02 0.17 0.16 -0.55 8.37 8.17 1mm5A1 LEU 126 HA 0.03 0.10 0.84 -0.75 4.35 4.57 1mm5A1 LEU 126 HB2 0.02 -0.00 0.17 -0.04 1.64 1.78 1mm5A1 LEU 126 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 1mm5A1 LEU 126 HG 0.03 -0.02 -0.11 -0.04 1.64 1.50 1mm5A1 LEU 126 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1mm5A1 LEU 126 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1mm5A1 LEU 127 H 0.01 0.43 0.26 -0.55 8.37 8.53 1mm5A1 LEU 127 HA -0.07 0.19 0.78 -0.75 4.35 4.50 1mm5A1 LEU 127 HB2 -0.04 -0.07 -0.29 -0.04 1.64 1.20 1mm5A1 LEU 127 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.51 1mm5A1 LEU 127 HG -0.14 0.17 -0.03 -0.04 1.64 1.59 1mm5A1 LEU 127 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 1mm5A1 LEU 127 HD23 -0.15 -0.03 -0.14 -0.04 0.89 0.53 1mm5A1 PRO 128 HA -0.46 -0.05 0.81 -0.51 4.44 4.23 1mm5A1 PRO 128 HB2 -1.24 0.03 0.12 -0.04 2.28 1.14 1mm5A1 PRO 128 HB3 -0.61 -0.03 0.19 -0.04 2.02 1.53 1mm5A1 PRO 128 HG2 -1.08 0.15 0.26 -0.04 2.03 1.32 1mm5A1 PRO 128 HG3 -0.19 -0.03 0.12 -0.04 2.03 1.89 1mm5A1 PRO 128 HD2 -0.22 0.24 0.38 -0.04 3.68 4.03 1mm5A1 PRO 128 HD3 -0.06 0.07 0.16 -0.04 3.65 3.78 1mm5A1 LEU 129 H -0.40 0.25 0.28 -0.55 8.37 7.96 1mm5A1 LEU 129 HA -0.27 0.17 1.05 -0.75 4.35 4.54 1mm5A1 LEU 129 HB2 -0.04 -0.09 -0.07 -0.04 1.64 1.40 1mm5A1 LEU 129 HB3 -0.09 0.12 0.19 -0.04 1.64 1.82 1mm5A1 LEU 129 HG -0.20 0.10 -0.46 -0.04 1.64 1.05 1mm5A1 LEU 129 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.84 1mm5A1 LEU 129 HD23 -0.23 -0.01 -0.16 -0.04 0.89 0.45 1mm5A1 ALA 130 H -0.06 0.66 0.37 -0.55 8.40 8.83 1mm5A1 ALA 130 HA -0.06 0.02 0.82 -0.75 4.34 4.36 1mm5A1 ALA 130 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 1mm5A1 SER 131 H -0.04 0.40 0.10 -0.55 8.46 8.37 1mm5A1 SER 131 HA 0.09 0.24 1.01 -0.75 4.49 5.08 1mm5A1 SER 131 HB2 -0.15 -0.05 -0.05 -0.04 3.95 3.66 1mm5A1 SER 131 HB3 0.06 0.03 -0.12 -0.04 3.93 3.86 1mm5A1 VAL 132 H 0.11 0.57 0.23 -0.55 8.24 8.60 1mm5A1 VAL 132 HA -0.21 0.44 1.02 -0.75 4.13 4.63 1mm5A1 VAL 132 HB -0.06 -0.03 -0.05 -0.04 2.12 1.94 1mm5A1 VAL 132 HG13 -0.01 0.01 0.05 -0.04 0.97 0.99 1mm5A1 VAL 132 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 1mm5A1 GLY 133 H -0.63 0.52 0.37 -0.55 8.43 8.14 1mm5A1 GLY 133 HA2 0.09 0.06 0.50 -0.51 4.01 4.16 1mm5A1 GLY 133 HA3 -0.08 0.03 0.60 -0.51 4.01 4.05 1mm5A1 TYR 134 H -0.28 0.78 0.20 -0.55 8.29 8.44 1mm5A1 TYR 134 HA 0.10 0.11 0.37 -0.75 4.56 4.38 1mm5A1 TYR 134 HB2 0.09 -0.07 -0.03 -0.04 3.06 3.01 1mm5A1 TYR 134 HB3 0.31 0.07 0.01 -0.04 2.98 3.33 1mm5A1 TYR 134 HD2 0.14 -0.01 -0.24 -0.04 7.15 7.01 1mm5A1 TYR 134 HE2 0.02 0.01 -0.03 -0.04 6.85 6.82 1mm5A1 GLY 135 H 0.17 0.17 0.04 -0.55 8.43 8.26 1mm5A1 GLY 135 HA2 0.12 0.04 0.34 -0.51 4.01 4.00 1mm5A1 GLY 135 HA3 0.11 0.11 0.53 -0.51 4.01 4.25 1mm5A1 PRO 136 HA 0.17 0.08 0.52 -0.51 4.44 4.70 1mm5A1 PRO 136 HB2 0.34 0.03 0.15 -0.04 2.28 2.76 1mm5A1 PRO 136 HB3 0.19 0.03 0.15 -0.04 2.02 2.34 1mm5A1 PRO 136 HG2 0.09 0.06 0.03 -0.04 2.03 2.17 1mm5A1 PRO 136 HG3 0.11 0.02 0.10 -0.04 2.03 2.22 1mm5A1 PRO 136 HD2 0.06 0.21 0.31 -0.04 3.68 4.22 1mm5A1 PRO 136 HD3 0.10 0.07 0.22 -0.04 3.65 4.00 1mm5A1 VAL 137 H -0.14 0.28 -0.60 -0.55 8.24 7.23 1mm5A1 VAL 137 HA -0.35 0.21 0.97 -0.75 4.13 4.20 1mm5A1 VAL 137 HB -0.76 -0.00 0.22 -0.04 2.12 1.54 1mm5A1 VAL 137 HG13 -0.20 -0.00 -0.04 -0.04 0.97 0.68 1mm5A1 VAL 137 HG23 -0.13 -0.00 -0.04 -0.04 0.95 0.73 1mm5A1 THR 138 H -0.34 0.47 0.17 -0.55 8.28 8.04 1mm5A1 THR 138 HA -0.03 0.05 0.91 -0.75 4.39 4.57 1mm5A1 THR 138 HB -0.06 0.10 -0.02 -0.04 4.32 4.30 1mm5A1 THR 138 HG23 0.13 -0.01 -0.26 -0.04 1.22 1.04 1mm5A1 PHE 139 H 0.12 0.42 0.19 -0.55 8.34 8.52 1mm5A1 PHE 139 HA -0.02 0.19 1.01 -0.75 4.62 5.04 1mm5A1 PHE 139 HB2 -0.03 0.08 0.20 -0.04 3.15 3.36 1mm5A1 PHE 139 HB3 -0.02 -0.09 0.11 -0.04 3.06 3.02 1mm5A1 PHE 139 HD2 -0.03 0.01 -0.10 -0.04 7.28 7.12 1mm5A1 PHE 139 HE2 -0.00 -0.03 -0.05 -0.04 7.38 7.26 1mm5A1 PHE 139 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1mm5A1 GLN 140 H 0.02 0.52 0.25 -0.55 8.47 8.71 1mm5A1 GLN 140 HA 0.07 0.23 0.97 -0.75 4.36 4.88 1mm5A1 GLN 140 HB2 0.04 0.02 -0.13 -0.04 2.15 2.03 1mm5A1 GLN 140 HB3 0.06 -0.10 0.06 -0.04 2.02 1.99 1mm5A1 GLN 140 HG2 -0.03 0.12 0.01 -0.04 2.40 2.46 1mm5A1 GLN 140 HG3 -0.10 -0.03 -0.14 -0.04 2.39 2.08 1mm5A1 GLN 140 HE21 -0.15 0.00 -0.18 -0.04 6.97 6.61 1mm5A1 GLN 140 HE22 -0.05 -0.03 -0.21 -0.04 7.69 7.37 1mm5A1 MET 141 H 0.03 0.45 0.27 -0.55 8.47 8.67 1mm5A1 MET 141 HA -0.01 0.48 1.08 -0.75 4.52 5.32 1mm5A1 MET 141 HB2 0.01 -0.02 0.05 -0.04 2.15 2.14 1mm5A1 MET 141 HB3 0.04 -0.04 -0.03 -0.04 2.03 1.97 1mm5A1 MET 141 HG2 -0.02 0.17 0.04 -0.04 2.63 2.78 1mm5A1 MET 141 HG3 -0.02 -0.02 -0.16 -0.04 2.56 2.32 1mm5A1 MET 141 HE3 -0.32 -0.00 -0.08 -0.04 2.10 1.65 1mm5A1 THR 142 H -0.00 0.29 0.26 -0.55 8.28 8.27 1mm5A1 THR 142 HA -0.20 0.18 0.82 -0.75 4.39 4.44 1mm5A1 THR 142 HB -0.19 -0.11 -0.02 -0.04 4.32 3.96 1mm5A1 THR 142 HG23 -0.21 0.09 -0.13 -0.04 1.22 0.92 1mm5A1 TYR 143 H -0.62 0.37 0.22 -0.55 8.29 7.72 1mm5A1 TYR 143 HA -0.25 0.30 1.06 -0.75 4.56 4.91 1mm5A1 TYR 143 HB2 -0.40 -0.03 0.01 -0.04 3.06 2.59 1mm5A1 TYR 143 HB3 -0.37 -0.05 0.02 -0.04 2.98 2.54 1mm5A1 TYR 143 HD2 -0.09 -0.05 -0.14 -0.04 7.15 6.82 1mm5A1 TYR 143 HE2 -0.14 -0.01 -0.10 -0.04 6.85 6.56 1mm5A1 ILE 144 H -0.12 0.25 0.11 -0.55 8.25 7.94 1mm5A1 ILE 144 HA -0.05 0.28 0.96 -0.75 4.18 4.62 1mm5A1 ILE 144 HB 0.01 0.07 0.05 -0.04 1.89 1.98 1mm5A1 ILE 144 HG12 0.05 0.04 -0.06 -0.04 1.49 1.48 1mm5A1 ILE 144 HG13 -0.08 -0.23 0.20 -0.04 1.21 1.07 1mm5A1 ILE 144 HG23 0.05 0.01 -0.20 -0.04 0.93 0.75 1mm5A1 ILE 144 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 1mm5A1 PRO 145 HA -0.05 0.16 0.20 -0.51 4.44 4.24 1mm5A1 PRO 145 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1mm5A1 PRO 145 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 1mm5A1 PRO 145 HG2 0.05 0.05 0.03 -0.04 2.03 2.11 1mm5A1 PRO 145 HG3 0.14 0.03 0.02 -0.04 2.03 2.18 1mm5A1 PRO 145 HD2 0.00 0.17 0.20 -0.04 3.68 4.01 1mm5A1 PRO 145 HD3 0.17 0.11 -0.13 -0.04 3.65 3.76 1mm5A1 GLY 146 H -0.05 0.28 0.05 -0.55 8.43 8.17 1mm5A1 GLY 146 HA2 -0.00 0.18 0.62 -0.51 4.01 4.30 1mm5A1 GLY 146 HA3 -0.00 0.02 0.32 -0.51 4.01 3.84 1mm5A1 THR 147 H -0.00 -0.05 -0.02 -0.55 8.28 7.66 1mm5A1 THR 147 HA 0.00 0.30 0.95 -0.75 4.39 4.89 1mm5A1 THR 147 HB 0.10 0.05 0.02 -0.04 4.32 4.45 1mm5A1 THR 147 HG23 0.03 0.07 -0.18 -0.04 1.22 1.11 1mm5A1 TYR 148 H 0.08 -0.15 0.05 -0.55 8.29 7.71 1mm5A1 TYR 148 HA -0.00 0.22 0.46 -0.75 4.56 4.48 1mm5A1 TYR 148 HB2 -0.00 -0.08 -0.24 -0.04 3.06 2.69 1mm5A1 TYR 148 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.94 1mm5A1 TYR 148 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.04 1mm5A1 TYR 148 HE2 -0.00 -0.02 0.03 -0.04 6.85 6.81 1mm5A1 ASN 149 H 0.14 0.09 0.15 -0.55 8.53 8.36 1mm5A1 ASN 149 HA 0.07 0.28 0.73 -0.75 4.76 5.08 1mm5A1 ASN 149 HB2 0.06 -0.07 0.16 -0.04 2.88 2.98 1mm5A1 ASN 149 HB3 0.04 0.10 -0.01 -0.04 2.79 2.89 1mm5A1 ASN 149 HD21 0.02 0.06 0.07 -0.04 7.03 7.14 1mm5A1 ASN 149 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1mm5A1 ASN 150 H 0.06 -0.03 0.07 -0.55 8.53 8.08 1mm5A1 ASN 150 HA 0.04 0.27 0.70 -0.75 4.76 5.02 1mm5A1 ASN 150 HB2 0.04 0.02 0.05 -0.04 2.88 2.95 1mm5A1 ASN 150 HB3 0.04 -0.03 0.10 -0.04 2.79 2.86 1mm5A1 ASN 150 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 1mm5A1 ASN 150 HD22 0.03 0.02 0.03 -0.04 7.74 7.79 1mm5A1 GLY 151 H 0.02 0.20 -0.92 -0.55 8.43 7.18 1mm5A1 GLY 151 HA2 -0.02 0.41 0.47 -0.51 4.01 4.37 1mm5A1 GLY 151 HA3 -0.02 -0.35 0.33 -0.51 4.01 3.46 1mm5A1 ASN 152 H -0.05 0.15 -0.14 -0.55 8.53 7.94 1mm5A1 ASN 152 HA -0.20 0.06 0.29 -0.75 4.76 4.16 1mm5A1 ASN 152 HB2 -0.05 0.07 -0.42 -0.04 2.88 2.43 1mm5A1 ASN 152 HB3 -0.02 0.02 0.15 -0.04 2.79 2.90 1mm5A1 ASN 152 HD21 0.04 -0.01 0.06 -0.04 7.03 7.07 1mm5A1 ASN 152 HD22 0.01 -0.02 -0.00 -0.04 7.74 7.68 1mm5A1 VAL 153 H -0.21 0.19 0.08 -0.55 8.24 7.76 1mm5A1 VAL 153 HA -0.12 0.23 0.87 -0.75 4.13 4.36 1mm5A1 VAL 153 HB -0.26 0.01 -0.00 -0.04 2.12 1.83 1mm5A1 VAL 153 HG13 -0.36 0.00 -0.10 -0.04 0.97 0.47 1mm5A1 VAL 153 HG23 -0.02 -0.04 -0.15 -0.04 0.95 0.69 1mm5A1 TYR 154 H -0.24 0.17 0.17 -0.55 8.29 7.84 1mm5A1 TYR 154 HA -0.27 0.25 0.96 -0.75 4.56 4.74 1mm5A1 TYR 154 HB2 -0.89 -0.03 0.04 -0.04 3.06 2.13 1mm5A1 TYR 154 HB3 -0.45 0.05 -0.04 -0.04 2.98 2.50 1mm5A1 TYR 154 HD2 -0.41 -0.01 -0.10 -0.04 7.15 6.58 1mm5A1 TYR 154 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.42 1mm5A1 PHE 155 H -0.05 0.28 0.29 -0.55 8.34 8.31 1mm5A1 PHE 155 HA -0.22 0.08 1.11 -0.75 4.62 4.84 1mm5A1 PHE 155 HB2 -0.43 0.07 0.17 -0.04 3.15 2.92 1mm5A1 PHE 155 HB3 -0.85 0.00 0.02 -0.04 3.06 2.18 1mm5A1 PHE 155 HD2 -0.29 0.10 -0.02 -0.04 7.28 7.03 1mm5A1 PHE 155 HE2 -0.12 -0.00 -0.08 -0.04 7.38 7.14 1mm5A1 PHE 155 HZ -0.08 -0.03 -0.06 -0.04 7.32 7.11 1mm5A1 ALA 156 H -0.14 0.35 0.37 -0.55 8.40 8.43 1mm5A1 ALA 156 HA 0.05 0.35 1.02 -0.75 4.34 5.01 1mm5A1 ALA 156 HB3 0.24 -0.01 0.02 -0.04 1.41 1.62 1mm5A1 TRP 157 H 0.06 0.49 0.34 -0.55 7.97 8.32 1mm5A1 TRP 157 HA -0.11 0.06 0.93 -0.75 4.62 4.74 1mm5A1 TRP 157 HB2 -0.13 -0.00 -0.03 -0.04 3.23 3.02 1mm5A1 TRP 157 HB3 -0.10 0.11 0.04 -0.04 3.23 3.24 1mm5A1 TRP 157 HD1 -0.07 -0.05 0.37 -0.04 7.22 7.43 1mm5A1 TRP 157 HE1 -0.09 -0.06 -0.02 -0.04 10.20 10.00 1mm5A1 TRP 157 HE3 -0.33 0.02 -0.19 -0.04 7.59 7.05 1mm5A1 TRP 157 HZ2 -0.25 -0.01 -0.08 -0.04 7.44 7.07 1mm5A1 TRP 157 HZ3 -0.34 0.00 -0.16 -0.04 7.13 6.59 1mm5A1 TRP 157 HH2 -0.31 0.01 -0.12 -0.04 7.19 6.73 1mm5A1 MET 158 H 0.02 0.39 0.25 -0.55 8.47 8.59 1mm5A1 MET 158 HA -0.30 0.17 0.80 -0.75 4.52 4.43 1mm5A1 MET 158 HB2 -0.08 0.01 0.14 -0.04 2.15 2.18 1mm5A1 MET 158 HB3 -0.19 0.03 0.10 -0.04 2.03 1.93 1mm5A1 MET 158 HG2 -0.21 -0.03 -0.03 -0.04 2.63 2.32 1mm5A1 MET 158 HG3 -0.06 0.07 0.04 -0.04 2.56 2.57 1mm5A1 MET 158 HE3 -0.09 -0.01 -0.01 -0.04 2.10 1.95 1mm5A1 ARG 159 H -0.31 0.32 0.34 -0.55 8.46 8.26 1mm5A1 ARG 159 HA 0.03 0.32 0.93 -0.75 4.34 4.86 1mm5A1 ARG 159 HB2 -0.03 0.08 -0.21 -0.04 1.90 1.70 1mm5A1 ARG 159 HB3 0.04 -0.05 -0.19 -0.04 1.80 1.57 1mm5A1 ARG 159 HG2 0.20 0.03 -0.18 -0.04 1.67 1.68 1mm5A1 ARG 159 HG3 0.09 0.00 -0.33 -0.04 1.67 1.39 1mm5A1 ARG 159 HD2 0.09 -0.02 -0.27 -0.04 3.22 2.98 1mm5A1 ARG 159 HD3 0.14 -0.02 -0.25 -0.04 3.22 3.06 1mm5A1 PHE 160 H 0.14 0.60 0.33 -0.55 8.34 8.86 1mm5A1 PHE 160 HA 0.05 0.20 0.97 -0.75 4.62 5.08 1mm5A1 PHE 160 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 1mm5A1 PHE 160 HB3 0.02 0.01 -0.07 -0.04 3.06 2.98 1mm5A1 PHE 160 HD2 -0.01 -0.05 0.04 -0.04 7.28 7.22 1mm5A1 PHE 160 HE2 -0.02 -0.06 0.05 -0.04 7.38 7.32 1mm5A1 PHE 160 HZ -0.02 -0.06 0.03 -0.04 7.32 7.23 1mm5A1 GLN 161 H 0.30 0.18 0.12 -0.55 8.47 8.52 1mm5A1 GLN 161 HA 0.20 0.18 0.83 -0.75 4.36 4.82 1mm5A1 GLN 161 HB2 0.16 -0.00 0.01 -0.04 2.15 2.27 1mm5A1 GLN 161 HB3 0.08 -0.02 0.08 -0.04 2.02 2.12 1mm5A1 GLN 161 HG2 0.07 0.05 -0.16 -0.04 2.40 2.32 1mm5A1 GLN 161 HG3 0.20 -0.00 -0.12 -0.04 2.39 2.42 1mm5A1 GLN 161 HE21 -0.03 -0.00 -0.10 -0.04 6.97 6.80 1mm5A1 GLN 161 HE22 0.22 -0.01 -0.07 -0.04 7.69 7.79 1mm5A1 PHE 162 H 0.26 0.71 0.27 -0.55 8.34 9.03 1mm5A1 PHE 162 HA -0.06 0.14 0.86 -0.75 4.62 4.81 1mm5A1 PHE 162 HB2 -0.04 -0.02 -0.20 -0.04 3.15 2.85 1mm5A1 PHE 162 HB3 -0.01 0.05 -0.13 -0.04 3.06 2.93 1mm5A1 PHE 162 HD2 -0.02 0.07 -0.04 -0.04 7.28 7.24 1mm5A1 PHE 162 HE2 0.02 -0.03 0.04 -0.04 7.38 7.36 1mm5A1 PHE 162 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1mm5A1 LEU 163 H -0.73 0.17 0.17 -0.55 8.37 7.43 1mm5A1 LEU 163 HA 0.09 0.11 1.05 -0.75 4.35 4.85 1mm5A1 LEU 163 HB2 -0.10 0.08 -0.03 -0.04 1.64 1.54 1mm5A1 LEU 163 HB3 -0.28 -0.04 0.13 -0.04 1.64 1.42 1mm5A1 LEU 163 HG -0.06 -0.04 -0.15 -0.04 1.64 1.35 1mm5A1 LEU 163 HD13 0.14 0.01 0.12 -0.04 0.93 1.16 1mm5A1 LEU 163 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 1mm5A1 GLU 164 H 0.01 0.21 0.13 -0.55 8.60 8.41 1mm5A1 GLU 164 HA -0.22 0.07 0.41 -0.75 4.29 3.80 1mm5A1 GLU 164 HB2 -0.06 0.15 0.13 -0.04 2.09 2.27 1mm5A1 GLU 164 HB3 -0.05 -0.12 0.17 -0.04 1.99 1.95 1mm5A1 GLU 164 HG2 -0.06 0.02 0.07 -0.04 2.34 2.33 1mm5A1 GLU 164 HG3 -0.10 0.02 -0.10 -0.04 2.34 2.12 1mm5A1 HIS 165 H 0.16 0.47 0.45 -0.55 8.41 8.95 1mm5A1 HIS 165 HA 0.19 -0.00 0.29 -0.75 4.63 4.35 1mm5A1 HIS 165 HB2 0.26 -0.06 -0.35 -0.04 3.26 3.08 1mm5A1 HIS 165 HB3 -0.10 0.21 0.05 -0.04 3.20 3.32 1mm5A1 HIS 165 HD2 -0.23 -0.03 0.00 -0.04 6.97 6.66 1mm5A1 HIS 165 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.75 1mm5A1 HIS 166 H 0.09 -0.08 -0.17 -0.55 8.41 7.71 1mm5A1 HIS 166 HA -0.15 0.23 0.87 -0.75 4.63 4.83 1mm5A1 HIS 166 HB2 -0.11 -0.04 -0.07 -0.04 3.26 2.99 1mm5A1 HIS 166 HB3 -0.06 -0.02 -0.09 -0.04 3.20 2.99 1mm5A1 HIS 166 HD2 -0.29 0.25 -0.34 -0.04 6.97 6.54 1mm5A1 HIS 166 HE1 -0.13 -0.04 -0.02 -0.04 7.75 7.52 1mm5A1 HIS 167 H 0.12 0.12 0.17 -0.55 8.41 8.28 1mm5A1 HIS 167 HA 0.05 0.08 0.45 -0.75 4.63 4.45 1mm5A1 HIS 167 HB2 0.03 0.09 -0.43 -0.04 3.26 2.91 1mm5A1 HIS 167 HB3 0.05 0.02 -0.15 -0.04 3.20 3.08 1mm5A1 HIS 167 HD2 0.14 0.02 -0.12 -0.04 6.97 6.96 1mm5A1 HIS 167 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 1mm5A1 HIS 168 H -0.34 0.09 0.10 -0.55 8.41 7.72 1mm5A1 HIS 168 HA -0.03 0.25 0.98 -0.75 4.63 5.08 1mm5A1 HIS 168 HB2 -0.06 0.01 -0.04 -0.04 3.26 3.13 1mm5A1 HIS 168 HB3 -0.08 -0.05 0.09 -0.04 3.20 3.11 1mm5A1 HIS 168 HD2 -0.14 -0.09 -0.09 -0.04 6.97 6.60 1mm5A1 HIS 168 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 1mm5A1 HIS 169 H -0.08 0.09 0.10 -0.55 8.41 7.98 1mm5A1 HIS 169 HA -0.03 0.04 0.41 -0.75 4.63 4.29 1mm5A1 HIS 169 HB2 0.15 -0.06 -0.19 -0.04 3.26 3.13 1mm5A1 HIS 169 HB3 0.10 0.12 0.26 -0.04 3.20 3.64 1mm5A1 HIS 169 HD2 0.06 -0.07 -0.30 -0.04 6.97 6.62 1mm5A1 HIS 169 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.74 1mm5A1 HIS 170 H 0.30 0.69 0.22 -0.55 8.41 9.07 1mm5A1 HIS 170 HA 0.12 0.07 0.18 -0.75 4.63 4.25 1mm5A1 HIS 170 HB2 -0.30 -0.09 -0.49 -0.04 3.26 2.34 1mm5A1 HIS 170 HB3 -0.10 0.09 0.09 -0.04 3.20 3.24 1mm5A1 HIS 170 HD2 -0.16 -0.01 -0.04 -0.04 6.97 6.71 1mm5A1 HIS 170 HE1 0.06 0.00 0.01 -0.04 7.75 7.77