============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TRP 12 1.040 22.449 60.680 87.806 -99.200 -91.000 TRP6 12 1.020 24.110 61.707 86.484 -99.200 -91.000 TRP 14 1.040 24.454 65.814 91.853 -99.200 -91.000 TRP6 14 1.020 26.383 64.544 91.348 -99.200 -91.000 HIS 19 0.900 7.839 63.034 97.238 -99.200 -91.000 HIS 27 0.900 9.325 65.050 91.737 -99.200 -91.000 TRP 38 1.040 22.734 75.569 103.700 -99.200 -91.000 TRP6 38 1.020 21.074 77.227 103.954 -99.200 -91.000 HIS 44 0.900 10.017 76.850 88.094 -99.200 -91.000 PHE 46 1.000 10.573 76.036 96.690 -99.200 -91.000 TYR 47 0.840 1.655 80.027 91.439 -99.200 -91.000 TYR 58 0.840 10.604 61.694 101.111 -99.200 -91.000 PHE 73 1.000 9.657 63.642 106.488 -99.200 -91.000 PHE 74 1.000 17.809 64.700 105.280 -99.200 -91.000 HIS 82 0.900 18.399 86.783 93.439 -99.200 -91.000 TYR 85 0.840 10.855 83.404 90.750 -99.200 -91.000 TYR 92 0.840 17.996 88.173 88.929 -99.200 -91.000 TYR 105 0.840 27.480 65.723 102.908 -99.200 -91.000 TYR 124 0.840 31.321 73.440 83.251 -99.200 -91.000 TRP 128 1.040 25.728 62.785 81.525 -99.200 -91.000 TRP6 128 1.020 24.778 60.831 80.596 -99.200 -91.000 TRP 132 1.040 12.567 60.333 90.458 -99.200 -91.000 TRP6 132 1.020 14.074 61.605 91.764 -99.200 -91.000 TYR 134 0.840 4.249 65.453 83.401 -99.200 -91.000 TYR 162 0.840 13.619 79.153 74.061 -99.200 -91.000 HIS 165 0.900 10.420 83.442 76.135 -99.200 -91.000 HIS 169 0.900 25.007 88.442 82.574 -99.200 -91.000 TYR 176 0.840 21.455 66.028 71.926 -99.200 -91.000 HIS 196 0.900 36.665 72.084 85.057 -99.200 -91.000 TRP 200 1.040 30.178 63.747 88.143 -99.200 -91.000 TRP6 200 1.020 29.016 64.000 86.115 -99.200 -91.000 HIS 201 0.900 33.156 71.565 88.707 -99.200 -91.000 TRP 208 1.040 12.982 79.743 81.131 -99.200 -91.000 TRP6 208 1.020 12.559 80.434 78.912 -99.200 -91.000 TYR 221 0.840 18.795 73.013 81.771 -99.200 -91.000 TYR 227 0.840 21.748 83.474 90.027 -99.200 -91.000 TRP 230 1.040 20.978 85.001 96.296 -99.200 -91.000 TRP6 230 1.020 20.054 82.827 96.413 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zmlA1 ILE 16 HA 0.03 -0.15 0.11 -0.75 4.18 3.42 1zmlA1 ILE 16 HB -0.02 -0.03 -0.15 -0.04 1.89 1.65 1zmlA1 ILE 16 HG12 -0.05 -0.10 -0.22 -0.04 1.49 1.08 1zmlA1 ILE 16 HG13 -0.10 0.10 -0.22 -0.04 1.21 0.94 1zmlA1 ILE 16 HG23 0.01 -0.03 -0.46 -0.04 0.93 0.42 1zmlA1 ILE 16 HD13 -0.02 -0.01 -0.39 -0.04 0.88 0.41 1zmlA1 VAL 17 H 0.04 0.77 0.14 -0.55 8.24 8.63 1zmlA1 VAL 17 HA 0.03 0.17 0.83 -0.75 4.13 4.40 1zmlA1 VAL 17 HB 0.03 -0.15 -0.13 -0.04 2.12 1.83 1zmlA1 VAL 17 HG13 0.02 0.09 -0.09 -0.04 0.97 0.94 1zmlA1 VAL 17 HG23 0.05 -0.01 -0.51 -0.04 0.95 0.44 1zmlA1 GLY 18 H 0.01 0.14 0.20 -0.55 8.43 8.24 1zmlA1 GLY 18 HA2 0.00 -0.03 0.40 -0.51 4.01 3.87 1zmlA1 GLY 18 HA3 -0.01 0.25 0.50 -0.51 4.01 4.24 1zmlA1 GLY 19 H 0.02 0.08 -0.42 -0.55 8.43 7.56 1zmlA1 GLY 19 HA2 0.06 0.15 0.88 -0.51 4.01 4.60 1zmlA1 GLY 19 HA3 0.05 0.02 0.14 -0.51 4.01 3.71 1zmlA1 THR 20 H 0.10 0.51 0.36 -0.55 8.28 8.71 1zmlA1 THR 20 HA 0.04 0.15 0.78 -0.75 4.39 4.61 1zmlA1 THR 20 HB 0.06 -0.07 0.14 -0.04 4.32 4.41 1zmlA1 THR 20 HG23 0.07 0.00 -0.18 -0.04 1.22 1.07 1zmlA1 ALA 21 H 0.03 0.08 0.14 -0.55 8.40 8.11 1zmlA1 ALA 21 HA 0.00 0.20 0.46 -0.75 4.34 4.24 1zmlA1 ALA 21 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 1zmlA1 SER 22 H -0.00 0.64 0.27 -0.55 8.46 8.82 1zmlA1 SER 22 HA 0.06 0.07 0.53 -0.75 4.49 4.39 1zmlA1 SER 22 HB2 0.20 -0.06 0.01 -0.04 3.95 4.05 1zmlA1 SER 22 HB3 0.20 0.00 -0.12 -0.04 3.93 3.97 1zmlA1 VAL 23 H -0.16 0.11 0.12 -0.55 8.24 7.76 1zmlA1 VAL 23 HA -0.07 0.11 0.64 -0.75 4.13 4.06 1zmlA1 VAL 23 HB -0.23 -0.02 0.05 -0.04 2.12 1.88 1zmlA1 VAL 23 HG13 -0.10 0.05 -0.03 -0.04 0.97 0.85 1zmlA1 VAL 23 HG23 -0.10 0.01 0.00 -0.04 0.95 0.82 1zmlA1 ARG 24 H -0.06 0.12 0.11 -0.55 8.46 8.08 1zmlA1 ARG 24 HA -0.05 0.02 0.35 -0.75 4.34 3.91 1zmlA1 ARG 24 HB2 -0.02 0.00 0.12 -0.04 1.90 1.96 1zmlA1 ARG 24 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 1zmlA1 ARG 24 HG2 -0.03 0.05 -0.19 -0.04 1.67 1.46 1zmlA1 ARG 24 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.61 1zmlA1 ARG 24 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 1zmlA1 ARG 24 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1zmlA1 GLY 25 H -0.08 0.15 0.09 -0.55 8.43 8.04 1zmlA1 GLY 25 HA2 -0.13 0.07 0.32 -0.51 4.01 3.76 1zmlA1 GLY 25 HA3 -0.13 0.09 0.36 -0.51 4.01 3.82 1zmlA1 GLU 26 H -0.33 0.45 -0.45 -0.55 8.60 7.73 1zmlA1 GLU 26 HA -0.62 0.08 0.43 -0.75 4.29 3.43 1zmlA1 GLU 26 HB2 -0.52 -0.05 0.03 -0.04 2.09 1.50 1zmlA1 GLU 26 HB3 -0.66 0.14 0.10 -0.04 1.99 1.54 1zmlA1 GLU 26 HG2 -2.94 0.00 -0.21 -0.04 2.34 -0.84 1zmlA1 GLU 26 HG3 -1.37 0.01 0.06 -0.04 2.34 1.00 1zmlA1 TRP 27 H -0.44 0.06 -0.34 -0.55 7.97 6.70 1zmlA1 TRP 27 HA -1.58 0.19 0.78 -0.75 4.62 3.26 1zmlA1 TRP 27 HB2 -0.57 0.02 0.17 -0.04 3.23 2.81 1zmlA1 TRP 27 HB3 -0.93 -0.03 0.13 -0.04 3.23 2.36 1zmlA1 TRP 27 HD1 -0.36 0.02 -0.10 -0.04 7.22 6.73 1zmlA1 TRP 27 HE1 -0.29 -0.02 -0.13 -0.04 10.20 9.73 1zmlA1 TRP 27 HE3 -0.65 -0.03 0.02 -0.04 7.59 6.89 1zmlA1 TRP 27 HZ2 -0.68 -0.03 -0.13 -0.04 7.44 6.57 1zmlA1 TRP 27 HZ3 -1.14 -0.03 -0.07 -0.04 7.13 5.86 1zmlA1 TRP 27 HH2 -1.12 -0.01 -0.11 -0.04 7.19 5.90 1zmlA1 PRO 28 HA -0.15 0.16 0.38 -0.51 4.44 4.32 1zmlA1 PRO 28 HB2 -0.01 -0.18 -0.12 -0.04 2.28 1.94 1zmlA1 PRO 28 HB3 -0.12 0.25 -0.03 -0.04 2.02 2.08 1zmlA1 PRO 28 HG2 -0.02 -0.01 -0.06 -0.04 2.03 1.90 1zmlA1 PRO 28 HG3 -0.10 0.08 -0.01 -0.04 2.03 1.96 1zmlA1 PRO 28 HD2 -1.18 0.14 -0.13 -0.04 3.68 2.46 1zmlA1 PRO 28 HD3 -0.50 0.54 -0.25 -0.04 3.65 3.40 1zmlA1 TRP 29 H -0.93 0.02 -0.42 -0.55 7.97 6.09 1zmlA1 TRP 29 HA 0.04 0.23 0.81 -0.75 4.62 4.96 1zmlA1 TRP 29 HB2 0.04 -0.12 0.21 -0.04 3.23 3.33 1zmlA1 TRP 29 HB3 0.01 0.14 0.03 -0.04 3.23 3.36 1zmlA1 TRP 29 HD1 0.03 0.01 -0.15 -0.04 7.22 7.07 1zmlA1 TRP 29 HE1 -0.03 -0.03 -0.04 -0.04 10.20 10.06 1zmlA1 TRP 29 HE3 -0.05 0.11 -0.19 -0.04 7.59 7.42 1zmlA1 TRP 29 HZ2 -0.27 -0.02 -0.02 -0.04 7.44 7.09 1zmlA1 TRP 29 HZ3 -0.17 0.03 -0.03 -0.04 7.13 6.93 1zmlA1 TRP 29 HH2 -1.45 0.01 0.00 -0.04 7.19 5.71 1zmlA1 GLN 30 H -0.32 0.45 -0.02 -0.55 8.47 8.03 1zmlA1 GLN 30 HA 0.17 0.22 0.80 -0.75 4.36 4.79 1zmlA1 GLN 30 HB2 -0.17 -0.10 0.18 -0.04 2.15 2.03 1zmlA1 GLN 30 HB3 -0.10 0.14 0.25 -0.04 2.02 2.27 1zmlA1 GLN 30 HG2 -0.30 -0.07 -0.04 -0.04 2.40 1.95 1zmlA1 GLN 30 HG3 0.30 0.10 -0.28 -0.04 2.39 2.48 1zmlA1 GLN 30 HE21 0.14 -0.05 0.22 -0.04 6.97 7.23 1zmlA1 GLN 30 HE22 0.38 0.30 0.27 -0.04 7.69 8.59 1zmlA1 VAL 31 H 0.25 0.46 0.40 -0.55 8.24 8.80 1zmlA1 VAL 31 HA 0.28 0.22 1.04 -0.75 4.13 4.91 1zmlA1 VAL 31 HB 0.18 0.04 -0.08 -0.04 2.12 2.23 1zmlA1 VAL 31 HG13 0.16 -0.00 -0.27 -0.04 0.97 0.82 1zmlA1 VAL 31 HG23 0.18 -0.00 -0.34 -0.04 0.95 0.76 1zmlA1 THR 32 H 0.15 0.55 0.29 -0.55 8.28 8.73 1zmlA1 THR 32 HA 0.26 0.22 1.05 -0.75 4.39 5.17 1zmlA1 THR 32 HB -1.30 0.00 -0.01 -0.04 4.32 2.96 1zmlA1 THR 32 HG23 -0.26 0.00 0.06 -0.04 1.22 0.98 1zmlA1 LEU 33 H 0.08 0.83 0.32 -0.55 8.37 9.06 1zmlA1 LEU 33 HA 0.12 0.19 0.96 -0.75 4.35 4.87 1zmlA1 LEU 33 HB2 0.09 -0.04 -0.12 -0.04 1.64 1.53 1zmlA1 LEU 33 HB3 -0.02 0.02 0.09 -0.04 1.64 1.69 1zmlA1 LEU 33 HG 0.01 0.05 -0.32 -0.04 1.64 1.33 1zmlA1 LEU 33 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 1zmlA1 LEU 33 HD23 -0.04 -0.02 -0.15 -0.04 0.89 0.65 1zmlA1 HIS 34 H 0.19 0.79 0.41 -0.55 8.41 9.25 1zmlA1 HIS 34 HA -0.07 0.16 1.15 -0.75 4.63 5.12 1zmlA1 HIS 34 HB2 0.14 0.01 0.02 -0.04 3.26 3.39 1zmlA1 HIS 34 HB3 -0.00 0.05 -0.03 -0.04 3.20 3.17 1zmlA1 HIS 34 HD2 -0.03 -0.10 -0.70 -0.04 6.97 6.09 1zmlA1 HIS 34 HE1 -0.30 0.04 -0.13 -0.04 7.75 7.32 1zmlA1 THR 35 H -0.02 0.56 0.35 -0.55 8.28 8.62 1zmlA1 THR 35 HA 0.02 0.35 0.95 -0.75 4.39 4.96 1zmlA1 THR 35 HB -0.01 -0.01 -0.02 -0.04 4.32 4.23 1zmlA1 THR 35 HG23 -0.04 0.04 -0.05 -0.04 1.22 1.13 1zmlA1 THR 36 H -0.01 0.43 0.22 -0.55 8.28 8.37 1zmlA1 THR 36 HA -0.01 0.09 0.64 -0.75 4.39 4.36 1zmlA1 THR 36 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 1zmlA1 THR 36 HG23 -0.07 0.02 -0.18 -0.04 1.22 0.95 1zmlA1 SER 37 H -0.01 0.08 -0.18 -0.55 8.46 7.80 1zmlA1 SER 37 HA -0.01 0.27 0.77 -0.75 4.49 4.78 1zmlA1 SER 37 HB2 -0.00 -0.00 -0.07 -0.04 3.95 3.83 1zmlA1 SER 37 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 1zmlA1 PRO 37 HA -0.00 0.02 0.40 -0.51 4.44 4.35 1zmlA1 PRO 37 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.25 1zmlA1 PRO 37 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1zmlA1 PRO 37 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 1zmlA1 PRO 37 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1zmlA1 PRO 37 HD2 -0.00 0.18 0.41 -0.04 3.68 4.23 1zmlA1 PRO 37 HD3 0.00 0.05 0.09 -0.04 3.65 3.75 1zmlA1 THR 37 H -0.01 0.24 -0.05 -0.55 8.28 7.91 1zmlA1 THR 37 HA -0.01 0.20 0.82 -0.75 4.39 4.64 1zmlA1 THR 37 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 1zmlA1 THR 37 HG23 -0.01 -0.02 -0.11 -0.04 1.22 1.04 1zmlA1 GLN 37 H -0.01 0.05 0.10 -0.55 8.47 8.05 1zmlA1 GLN 37 HA -0.02 0.40 0.52 -0.75 4.36 4.51 1zmlA1 GLN 37 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.17 1zmlA1 GLN 37 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 1zmlA1 GLN 37 HG2 0.14 -0.03 -0.24 -0.04 2.40 2.24 1zmlA1 GLN 37 HG3 0.08 0.08 -0.14 -0.04 2.39 2.37 1zmlA1 GLN 37 HE21 0.06 0.03 -0.20 -0.04 6.97 6.82 1zmlA1 GLN 37 HE22 0.36 -0.02 -0.20 -0.04 7.69 7.78 1zmlA1 ARG 37 H -0.11 0.49 0.35 -0.55 8.46 8.65 1zmlA1 ARG 37 HA -0.24 0.03 0.52 -0.75 4.34 3.90 1zmlA1 ARG 37 HB2 -0.09 -0.05 0.11 -0.04 1.90 1.83 1zmlA1 ARG 37 HB3 -0.07 0.10 -0.19 -0.04 1.80 1.60 1zmlA1 ARG 37 HG2 -0.07 0.05 -0.07 -0.04 1.67 1.55 1zmlA1 ARG 37 HG3 -0.09 0.08 -0.32 -0.04 1.67 1.31 1zmlA1 ARG 37 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1zmlA1 ARG 37 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.04 1zmlA1 HIS 38 H -0.27 0.11 0.13 -0.55 8.41 7.84 1zmlA1 HIS 38 HA -0.55 0.06 0.47 -0.75 4.63 3.86 1zmlA1 HIS 38 HB2 -0.33 -0.01 0.06 -0.04 3.26 2.95 1zmlA1 HIS 38 HB3 -0.17 -0.03 0.13 -0.04 3.20 3.09 1zmlA1 HIS 38 HD2 0.04 -0.05 -0.27 -0.04 6.97 6.64 1zmlA1 HIS 38 HE1 0.30 -0.00 -0.18 -0.04 7.75 7.83 1zmlA1 LEU 39 H -0.45 0.79 0.53 -0.55 8.37 8.69 1zmlA1 LEU 39 HA -0.18 0.14 0.95 -0.75 4.35 4.51 1zmlA1 LEU 39 HB2 -0.13 -0.03 -0.04 -0.04 1.64 1.40 1zmlA1 LEU 39 HB3 -0.18 0.08 0.07 -0.04 1.64 1.57 1zmlA1 LEU 39 HG -0.23 -0.05 -0.22 -0.04 1.64 1.10 1zmlA1 LEU 39 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.83 1zmlA1 LEU 39 HD23 -0.15 0.04 -0.08 -0.04 0.89 0.66 1zmlA1 CYS 40 H -0.43 0.38 0.39 -0.55 8.50 8.30 1zmlA1 CYS 40 HA -0.08 0.14 0.72 -0.75 4.58 4.60 1zmlA1 CYS 40 HB2 -0.22 -0.05 -0.05 -0.04 2.97 2.60 1zmlA1 CYS 40 HB3 -0.11 0.14 0.08 -0.04 2.97 3.03 1zmlA1 GLY 41 H 0.11 0.78 0.29 -0.55 8.43 9.06 1zmlA1 GLY 41 HA2 0.36 0.23 0.99 -0.51 4.01 5.08 1zmlA1 GLY 41 HA3 0.26 -0.00 0.40 -0.51 4.01 4.15 1zmlA1 GLY 42 H 0.23 0.34 0.37 -0.55 8.43 8.82 1zmlA1 GLY 42 HA2 0.14 0.35 0.60 -0.51 4.01 4.60 1zmlA1 GLY 42 HA3 0.16 -0.06 0.27 -0.51 4.01 3.86 1zmlA1 SER 43 H 0.17 0.55 0.36 -0.55 8.46 8.99 1zmlA1 SER 43 HA 0.27 0.47 1.17 -0.75 4.49 5.65 1zmlA1 SER 43 HB2 0.15 -0.05 0.11 -0.04 3.95 4.12 1zmlA1 SER 43 HB3 0.20 0.02 -0.02 -0.04 3.93 4.09 1zmlA1 ILE 44 H 0.27 0.62 0.35 -0.55 8.25 8.94 1zmlA1 ILE 44 HA 0.16 0.15 0.67 -0.75 4.18 4.40 1zmlA1 ILE 44 HB 0.21 0.06 0.12 -0.04 1.89 2.24 1zmlA1 ILE 44 HG12 0.09 -0.03 -0.09 -0.04 1.49 1.42 1zmlA1 ILE 44 HG13 0.17 0.11 -0.02 -0.04 1.21 1.43 1zmlA1 ILE 44 HG23 0.19 -0.01 -0.25 -0.04 0.93 0.82 1zmlA1 ILE 44 HD13 0.14 0.03 -0.09 -0.04 0.88 0.91 1zmlA1 ILE 45 H 0.19 0.50 0.44 -0.55 8.25 8.83 1zmlA1 ILE 45 HA 0.07 0.22 1.07 -0.75 4.18 4.78 1zmlA1 ILE 45 HB 0.07 -0.04 0.10 -0.04 1.89 1.98 1zmlA1 ILE 45 HG12 0.19 0.07 -0.08 -0.04 1.49 1.63 1zmlA1 ILE 45 HG13 0.19 -0.02 -0.23 -0.04 1.21 1.11 1zmlA1 ILE 45 HG23 0.08 0.04 -0.13 -0.04 0.93 0.87 1zmlA1 ILE 45 HD13 0.06 -0.02 -0.12 -0.04 0.88 0.76 1zmlA1 GLY 46 H 0.23 0.35 0.33 -0.55 8.43 8.79 1zmlA1 GLY 46 HA2 0.24 0.17 0.58 -0.51 4.01 4.49 1zmlA1 GLY 46 HA3 0.34 0.04 0.35 -0.51 4.01 4.22 1zmlA1 ASN 47 H 0.20 0.20 0.16 -0.55 8.53 8.55 1zmlA1 ASN 47 HA -0.07 0.14 0.42 -0.75 4.76 4.49 1zmlA1 ASN 47 HB2 -0.21 0.09 0.17 -0.04 2.88 2.88 1zmlA1 ASN 47 HB3 -0.04 0.00 0.18 -0.04 2.79 2.89 1zmlA1 ASN 47 HD21 0.04 0.05 -0.00 -0.04 7.03 7.08 1zmlA1 ASN 47 HD22 0.06 0.00 0.07 -0.04 7.74 7.83 1zmlA1 GLN 48 H 0.03 0.03 -0.30 -0.55 8.47 7.68 1zmlA1 GLN 48 HA -0.28 0.28 0.89 -0.75 4.36 4.49 1zmlA1 GLN 48 HB2 -0.39 0.14 0.06 -0.04 2.15 1.93 1zmlA1 GLN 48 HB3 -0.23 -0.06 -0.18 -0.04 2.02 1.50 1zmlA1 GLN 48 HG2 -0.40 -0.05 -0.05 -0.04 2.40 1.85 1zmlA1 GLN 48 HG3 -1.66 -0.02 -0.04 -0.04 2.39 0.63 1zmlA1 GLN 48 HE21 -0.13 0.01 -0.03 -0.04 6.97 6.79 1zmlA1 GLN 48 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 1zmlA1 TRP 51 H 0.11 0.36 -0.14 -0.55 7.97 7.76 1zmlA1 TRP 51 HA -0.00 0.45 1.23 -0.75 4.62 5.54 1zmlA1 TRP 51 HB2 0.02 -0.14 0.02 -0.04 3.23 3.10 1zmlA1 TRP 51 HB3 0.02 0.06 -0.10 -0.04 3.23 3.16 1zmlA1 TRP 51 HD1 0.00 -0.20 -0.11 -0.04 7.22 6.87 1zmlA1 TRP 51 HE1 -0.03 0.05 -0.03 -0.04 10.20 10.15 1zmlA1 TRP 51 HE3 -0.02 -0.03 -0.21 -0.04 7.59 7.29 1zmlA1 TRP 51 HZ2 -0.05 0.05 -0.01 -0.04 7.44 7.40 1zmlA1 TRP 51 HZ3 -0.06 -0.04 -0.25 -0.04 7.13 6.73 1zmlA1 TRP 51 HH2 -0.07 0.06 -0.07 -0.04 7.19 7.07 1zmlA1 ILE 52 H 0.23 0.54 0.32 -0.55 8.25 8.80 1zmlA1 ILE 52 HA 0.17 0.29 0.97 -0.75 4.18 4.86 1zmlA1 ILE 52 HB 0.14 -0.06 0.08 -0.04 1.89 2.00 1zmlA1 ILE 52 HG12 0.02 -0.02 -0.27 -0.04 1.49 1.19 1zmlA1 ILE 52 HG13 0.07 -0.01 -0.19 -0.04 1.21 1.04 1zmlA1 ILE 52 HG23 0.16 0.00 -0.30 -0.04 0.93 0.75 1zmlA1 ILE 52 HD13 0.06 0.03 -0.26 -0.04 0.88 0.68 1zmlA1 LEU 53 H 0.18 0.76 0.38 -0.55 8.37 9.14 1zmlA1 LEU 53 HA 0.20 0.22 1.00 -0.75 4.35 5.01 1zmlA1 LEU 53 HB2 0.15 -0.03 0.07 -0.04 1.64 1.78 1zmlA1 LEU 53 HB3 0.13 -0.02 0.17 -0.04 1.64 1.88 1zmlA1 LEU 53 HG 0.12 0.04 -0.05 -0.04 1.64 1.71 1zmlA1 LEU 53 HD13 0.23 0.04 0.04 -0.04 0.93 1.19 1zmlA1 LEU 53 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1zmlA1 THR 54 H 0.17 0.59 0.30 -0.55 8.28 8.80 1zmlA1 THR 54 HA 0.11 0.30 0.80 -0.75 4.39 4.85 1zmlA1 THR 54 HB 0.16 -0.01 -0.19 -0.04 4.32 4.25 1zmlA1 THR 54 HG23 0.37 0.01 -0.30 -0.04 1.22 1.27 1zmlA1 ALA 55 H -0.03 0.22 0.18 -0.55 8.40 8.22 1zmlA1 ALA 55 HA -0.03 0.24 0.79 -0.75 4.34 4.59 1zmlA1 ALA 55 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 1zmlA1 ALA 56 H -0.16 0.13 -0.29 -0.55 8.40 7.53 1zmlA1 ALA 56 HA 0.09 0.16 0.24 -0.75 4.34 4.08 1zmlA1 ALA 56 HB3 -0.72 0.07 0.02 -0.04 1.41 0.74 1zmlA1 HIS 57 H -0.15 0.08 -0.17 -0.55 8.41 7.61 1zmlA1 HIS 57 HA 0.12 0.15 0.27 -0.75 4.63 4.42 1zmlA1 HIS 57 HB2 0.13 0.03 0.16 -0.04 3.26 3.54 1zmlA1 HIS 57 HB3 0.13 -0.11 0.11 -0.04 3.20 3.29 1zmlA1 HIS 57 HD2 -0.01 0.03 -0.14 -0.04 6.97 6.81 1zmlA1 HIS 57 HE1 0.00 0.06 0.11 -0.04 7.75 7.87 1zmlA1 CYS 58 H -0.46 0.25 -1.05 -0.55 8.50 6.69 1zmlA1 CYS 58 HA -0.38 0.12 0.53 -0.75 4.58 4.09 1zmlA1 CYS 58 HB2 -0.65 0.38 0.01 -0.04 2.97 2.68 1zmlA1 CYS 58 HB3 -0.84 0.02 -0.05 -0.04 2.97 2.06 1zmlA1 PHE 59 H 0.00 0.37 -0.40 -0.55 8.34 7.76 1zmlA1 PHE 59 HA 0.01 0.22 0.76 -0.75 4.62 4.85 1zmlA1 PHE 59 HB2 -0.00 0.08 0.04 -0.04 3.15 3.23 1zmlA1 PHE 59 HB3 0.00 -0.01 0.10 -0.04 3.06 3.12 1zmlA1 PHE 59 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.17 1zmlA1 PHE 59 HE2 -0.01 -0.02 -0.26 -0.04 7.38 7.04 1zmlA1 PHE 59 HZ 0.02 -0.03 -0.23 -0.04 7.32 7.04 1zmlA1 TYR 59 H 0.18 0.25 -0.39 -0.55 8.29 7.78 1zmlA1 TYR 59 HA 0.11 0.07 0.58 -0.75 4.56 4.56 1zmlA1 TYR 59 HB2 0.11 -0.01 0.08 -0.04 3.06 3.21 1zmlA1 TYR 59 HB3 0.06 0.06 0.13 -0.04 2.98 3.18 1zmlA1 TYR 59 HD2 0.06 0.01 -0.05 -0.04 7.15 7.13 1zmlA1 TYR 59 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 1zmlA1 GLY 59 H -0.39 0.20 0.15 -0.55 8.43 7.84 1zmlA1 GLY 59 HA2 -0.33 -0.01 0.29 -0.51 4.01 3.44 1zmlA1 GLY 59 HA3 -0.23 0.17 0.64 -0.51 4.01 4.08 1zmlA1 VAL 59 H -0.00 0.31 -0.54 -0.55 8.24 7.46 1zmlA1 VAL 59 HA 0.02 0.07 0.65 -0.75 4.13 4.12 1zmlA1 VAL 59 HB 0.18 0.11 0.06 -0.04 2.12 2.43 1zmlA1 VAL 59 HG13 0.12 -0.03 -0.16 -0.04 0.97 0.86 1zmlA1 VAL 59 HG23 0.08 0.03 -0.23 -0.04 0.95 0.79 1zmlA1 GLU 60 H 0.00 0.17 0.15 -0.55 8.60 8.38 1zmlA1 GLU 60 HA -0.00 0.25 0.88 -0.75 4.29 4.66 1zmlA1 GLU 60 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1zmlA1 GLU 60 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.07 1zmlA1 GLU 60 HG2 -0.03 0.02 -0.28 -0.04 2.34 2.01 1zmlA1 GLU 60 HG3 -0.03 0.12 -0.12 -0.04 2.34 2.27 1zmlA1 SER 61 H 0.02 0.16 -0.05 -0.55 8.46 8.04 1zmlA1 SER 61 HA -0.00 0.23 0.63 -0.75 4.49 4.60 1zmlA1 SER 61 HB2 0.00 0.17 -0.14 -0.04 3.95 3.95 1zmlA1 SER 61 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.81 1zmlA1 PRO 62 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1zmlA1 PRO 62 HB2 -0.00 0.28 -0.10 -0.04 2.28 2.42 1zmlA1 PRO 62 HB3 -0.02 -0.06 -0.21 -0.04 2.02 1.69 1zmlA1 PRO 62 HG2 -0.02 0.19 -0.08 -0.04 2.03 2.07 1zmlA1 PRO 62 HG3 -0.04 -0.04 -0.08 -0.04 2.03 1.84 1zmlA1 PRO 62 HD2 -0.00 0.13 0.19 -0.04 3.68 3.95 1zmlA1 PRO 62 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 1zmlA1 LYS 63 H 0.01 0.06 -0.29 -0.55 8.42 7.65 1zmlA1 LYS 63 HA 0.02 0.13 0.36 -0.75 4.32 4.08 1zmlA1 LYS 63 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.78 1zmlA1 LYS 63 HB3 0.01 0.04 0.01 -0.04 1.79 1.80 1zmlA1 LYS 63 HG2 0.01 0.04 0.05 -0.04 1.46 1.51 1zmlA1 LYS 63 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 1zmlA1 LYS 63 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1zmlA1 LYS 63 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1zmlA1 LYS 63 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1zmlA1 LYS 63 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1zmlA1 ILE 64 H 0.02 0.20 -0.42 -0.55 8.25 7.50 1zmlA1 ILE 64 HA -0.01 0.20 0.71 -0.75 4.18 4.32 1zmlA1 ILE 64 HB 0.00 -0.23 0.17 -0.04 1.89 1.80 1zmlA1 ILE 64 HG12 0.03 0.16 0.02 -0.04 1.49 1.65 1zmlA1 ILE 64 HG13 0.03 0.05 -0.23 -0.04 1.21 1.02 1zmlA1 ILE 64 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 1zmlA1 ILE 64 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 1zmlA1 LEU 65 H 0.02 0.46 -0.27 -0.55 8.37 8.03 1zmlA1 LEU 65 HA 0.03 0.33 0.97 -0.75 4.35 4.93 1zmlA1 LEU 65 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 1zmlA1 LEU 65 HB3 0.09 -0.04 -0.03 -0.04 1.64 1.63 1zmlA1 LEU 65 HG 0.09 -0.05 -0.03 -0.04 1.64 1.60 1zmlA1 LEU 65 HD13 0.22 -0.02 -0.10 -0.04 0.93 0.99 1zmlA1 LEU 65 HD23 0.12 0.01 -0.12 -0.04 0.89 0.86 1zmlA1 ARG 66 H 0.03 0.53 0.23 -0.55 8.46 8.69 1zmlA1 ARG 66 HA -0.06 0.22 0.74 -0.75 4.34 4.48 1zmlA1 ARG 66 HB2 -0.09 -0.06 -0.08 -0.04 1.90 1.62 1zmlA1 ARG 66 HB3 -0.65 0.00 -0.15 -0.04 1.80 0.96 1zmlA1 ARG 66 HG2 -0.92 0.04 -0.13 -0.04 1.67 0.62 1zmlA1 ARG 66 HG3 -0.31 0.01 -0.61 -0.04 1.67 0.71 1zmlA1 ARG 66 HD2 -0.32 -0.04 -0.21 -0.04 3.22 2.60 1zmlA1 ARG 66 HD3 -1.32 0.02 -0.17 -0.04 3.22 1.72 1zmlA1 VAL 67 H 0.05 0.69 0.23 -0.55 8.24 8.66 1zmlA1 VAL 67 HA 0.08 0.20 0.96 -0.75 4.13 4.62 1zmlA1 VAL 67 HB 0.16 -0.00 0.06 -0.04 2.12 2.30 1zmlA1 VAL 67 HG13 0.12 -0.01 -0.31 -0.04 0.97 0.73 1zmlA1 VAL 67 HG23 0.10 -0.01 -0.21 -0.04 0.95 0.79 1zmlA1 TYR 68 H 0.18 0.61 0.28 -0.55 8.29 8.81 1zmlA1 TYR 68 HA 0.13 0.15 0.98 -0.75 4.56 5.06 1zmlA1 TYR 68 HB2 -0.18 -0.01 0.15 -0.04 3.06 2.98 1zmlA1 TYR 68 HB3 -0.06 0.04 -0.03 -0.04 2.98 2.89 1zmlA1 TYR 68 HD2 -0.25 0.11 -0.08 -0.04 7.15 6.89 1zmlA1 TYR 68 HE2 -0.17 0.05 -0.25 -0.04 6.85 6.44 1zmlA1 SER 69 H 0.27 0.21 0.12 -0.55 8.46 8.53 1zmlA1 SER 69 HA 0.20 0.22 0.92 -0.75 4.49 5.08 1zmlA1 SER 69 HB2 0.18 0.06 0.04 -0.04 3.95 4.18 1zmlA1 SER 69 HB3 0.19 -0.02 -0.12 -0.04 3.93 3.94 1zmlA1 GLY 70 H 0.14 0.33 0.20 -0.55 8.43 8.55 1zmlA1 GLY 70 HA2 0.08 0.26 0.38 -0.51 4.01 4.22 1zmlA1 GLY 70 HA3 0.10 -0.03 0.35 -0.51 4.01 3.92 1zmlA1 ILE 71 H 0.20 0.16 -0.25 -0.55 8.25 7.81 1zmlA1 ILE 71 HA 0.11 0.14 0.80 -0.75 4.18 4.48 1zmlA1 ILE 71 HB 0.18 0.02 -0.14 -0.04 1.89 1.90 1zmlA1 ILE 71 HG12 0.14 0.04 -0.55 -0.04 1.49 1.08 1zmlA1 ILE 71 HG13 -0.01 -0.01 -0.21 -0.04 1.21 0.93 1zmlA1 ILE 71 HG23 0.01 -0.01 -0.38 -0.04 0.93 0.51 1zmlA1 ILE 71 HD13 0.04 0.02 -0.19 -0.04 0.88 0.71 1zmlA1 LEU 72 H 0.14 0.06 0.14 -0.55 8.37 8.17 1zmlA1 LEU 72 HA 0.21 0.20 0.86 -0.75 4.35 4.87 1zmlA1 LEU 72 HB2 0.06 -0.05 0.00 -0.04 1.64 1.62 1zmlA1 LEU 72 HB3 0.08 -0.04 0.16 -0.04 1.64 1.80 1zmlA1 LEU 72 HG 0.09 -0.03 -0.26 -0.04 1.64 1.40 1zmlA1 LEU 72 HD13 0.02 0.03 -0.10 -0.04 0.93 0.84 1zmlA1 LEU 72 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1zmlA1 ASN 73 H 0.13 0.06 0.19 -0.55 8.53 8.36 1zmlA1 ASN 73 HA 0.25 0.52 1.03 -0.75 4.76 5.82 1zmlA1 ASN 73 HB2 0.06 -0.03 0.11 -0.04 2.88 2.98 1zmlA1 ASN 73 HB3 0.07 -0.05 0.00 -0.04 2.79 2.77 1zmlA1 ASN 73 HD21 0.04 0.05 -0.03 -0.04 7.03 7.05 1zmlA1 ASN 73 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1zmlA1 GLN 74 H 0.08 0.75 0.33 -0.55 8.47 9.08 1zmlA1 GLN 74 HA -0.23 0.06 0.34 -0.75 4.36 3.78 1zmlA1 GLN 74 HB2 -0.06 -0.05 0.12 -0.04 2.15 2.12 1zmlA1 GLN 74 HB3 -0.14 0.01 0.04 -0.04 2.02 1.89 1zmlA1 GLN 74 HG2 -0.47 0.16 0.12 -0.04 2.40 2.17 1zmlA1 GLN 74 HG3 -0.24 0.08 -0.00 -0.04 2.39 2.18 1zmlA1 GLN 74 HE21 -1.17 -0.05 -0.06 -0.04 6.97 5.65 1zmlA1 GLN 74 HE22 -2.94 0.07 -0.06 -0.04 7.69 4.72 1zmlA1 ALA 75 H -0.00 0.01 -0.38 -0.55 8.40 7.49 1zmlA1 ALA 75 HA -0.03 0.15 0.35 -0.75 4.34 4.06 1zmlA1 ALA 75 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1zmlA1 GLU 76 H -0.02 0.52 -0.40 -0.55 8.60 8.15 1zmlA1 GLU 76 HA -0.01 0.02 0.38 -0.75 4.29 3.93 1zmlA1 GLU 76 HB2 -0.02 0.07 0.01 -0.04 2.09 2.10 1zmlA1 GLU 76 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1zmlA1 GLU 76 HG2 0.02 -0.01 0.06 -0.04 2.34 2.36 1zmlA1 GLU 76 HG3 0.02 0.03 0.15 -0.04 2.34 2.50 1zmlA1 ILE 77 H -0.12 0.44 -0.43 -0.55 8.25 7.59 1zmlA1 ILE 77 HA -0.16 0.06 0.70 -0.75 4.18 4.03 1zmlA1 ILE 77 HB -0.25 0.14 0.15 -0.04 1.89 1.89 1zmlA1 ILE 77 HG12 -0.60 0.04 -0.11 -0.04 1.49 0.77 1zmlA1 ILE 77 HG13 -0.30 -0.08 -0.08 -0.04 1.21 0.71 1zmlA1 ILE 77 HG23 -0.68 -0.01 -0.20 -0.04 0.93 -0.01 1zmlA1 ILE 77 HD13 -0.88 -0.01 -0.08 -0.04 0.88 -0.13 1zmlA1 ALA 78 H -0.03 0.17 0.19 -0.55 8.40 8.19 1zmlA1 ALA 78 HA -0.02 0.22 0.75 -0.75 4.34 4.54 1zmlA1 ALA 78 HB3 -0.00 -0.00 -0.01 -0.04 1.41 1.36 1zmlA1 GLU 79 H 0.01 0.16 0.13 -0.55 8.60 8.36 1zmlA1 GLU 79 HA 0.05 0.14 0.38 -0.75 4.29 4.10 1zmlA1 GLU 79 HB2 0.02 -0.01 0.03 -0.04 2.09 2.10 1zmlA1 GLU 79 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 1zmlA1 GLU 79 HG2 0.01 0.03 0.07 -0.04 2.34 2.40 1zmlA1 GLU 79 HG3 0.01 -0.03 0.12 -0.04 2.34 2.40 1zmlA1 ASP 80 H 0.03 -0.01 -0.33 -0.55 8.40 7.55 1zmlA1 ASP 80 HA 0.05 0.22 0.68 -0.75 4.63 4.82 1zmlA1 ASP 80 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 1zmlA1 ASP 80 HB3 0.02 -0.03 0.01 -0.04 2.70 2.65 1zmlA1 THR 81 H 0.10 0.45 -0.38 -0.55 8.28 7.89 1zmlA1 THR 81 HA 0.06 0.05 0.69 -0.75 4.39 4.44 1zmlA1 THR 81 HB 0.16 0.11 0.14 -0.04 4.32 4.68 1zmlA1 THR 81 HG23 0.15 0.07 -0.05 -0.04 1.22 1.34 1zmlA1 SER 81 H 0.03 0.06 0.17 -0.55 8.46 8.17 1zmlA1 SER 81 HA -0.15 0.08 0.45 -0.75 4.49 4.12 1zmlA1 SER 81 HB2 -0.28 0.02 0.07 -0.04 3.95 3.71 1zmlA1 SER 81 HB3 -0.12 -0.00 0.11 -0.04 3.93 3.88 1zmlA1 PHE 82 H -0.77 0.25 0.23 -0.55 8.34 7.50 1zmlA1 PHE 82 HA -0.49 0.12 0.69 -0.75 4.62 4.19 1zmlA1 PHE 82 HB2 -0.95 -0.00 -0.08 -0.04 3.15 2.08 1zmlA1 PHE 82 HB3 -1.13 0.09 -0.33 -0.04 3.06 1.65 1zmlA1 PHE 82 HD2 -0.15 0.18 -0.38 -0.04 7.28 6.89 1zmlA1 PHE 82 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.18 1zmlA1 PHE 82 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.14 1zmlA1 PHE 83 H 0.05 0.75 0.32 -0.55 8.34 8.91 1zmlA1 PHE 83 HA -0.14 0.10 0.89 -0.75 4.62 4.71 1zmlA1 PHE 83 HB2 -0.03 -0.02 0.13 -0.04 3.15 3.19 1zmlA1 PHE 83 HB3 -0.05 0.02 0.04 -0.04 3.06 3.03 1zmlA1 PHE 83 HD2 -0.06 0.03 -0.09 -0.04 7.28 7.12 1zmlA1 PHE 83 HE2 -0.03 0.09 -0.19 -0.04 7.38 7.21 1zmlA1 PHE 83 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.16 1zmlA1 GLY 84 H 0.04 0.08 0.18 -0.55 8.43 8.18 1zmlA1 GLY 84 HA2 0.19 0.29 0.67 -0.51 4.01 4.65 1zmlA1 GLY 84 HA3 0.10 0.05 0.32 -0.51 4.01 3.97 1zmlA1 VAL 85 H 0.05 0.37 0.10 -0.55 8.24 8.21 1zmlA1 VAL 85 HA -0.01 0.13 0.85 -0.75 4.13 4.35 1zmlA1 VAL 85 HB 0.03 0.13 0.10 -0.04 2.12 2.34 1zmlA1 VAL 85 HG13 -0.02 -0.02 -0.27 -0.04 0.97 0.62 1zmlA1 VAL 85 HG23 0.06 0.00 -0.25 -0.04 0.95 0.72 1zmlA1 GLN 86 H -0.08 0.67 0.25 -0.55 8.47 8.76 1zmlA1 GLN 86 HA -0.03 0.06 0.57 -0.75 4.36 4.21 1zmlA1 GLN 86 HB2 -0.08 -0.06 -0.15 -0.04 2.15 1.82 1zmlA1 GLN 86 HB3 -0.13 0.14 -0.10 -0.04 2.02 1.88 1zmlA1 GLN 86 HG2 -0.05 -0.02 -0.14 -0.04 2.40 2.15 1zmlA1 GLN 86 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 1zmlA1 GLN 86 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.82 1zmlA1 GLN 86 HE22 -0.04 -0.03 -0.08 -0.04 7.69 7.50 1zmlA1 GLU 87 H -0.07 0.33 0.13 -0.55 8.60 8.44 1zmlA1 GLU 87 HA -0.03 0.11 0.58 -0.75 4.29 4.19 1zmlA1 GLU 87 HB2 -0.02 0.14 -0.22 -0.04 2.09 1.94 1zmlA1 GLU 87 HB3 -0.02 -0.06 -0.08 -0.04 1.99 1.79 1zmlA1 GLU 87 HG2 0.02 0.00 -0.39 -0.04 2.34 1.92 1zmlA1 GLU 87 HG3 -0.00 0.01 0.05 -0.04 2.34 2.35 1zmlA1 ILE 88 H -0.06 0.25 0.12 -0.55 8.25 8.01 1zmlA1 ILE 88 HA -0.15 0.21 0.94 -0.75 4.18 4.42 1zmlA1 ILE 88 HB -0.17 0.01 0.08 -0.04 1.89 1.77 1zmlA1 ILE 88 HG12 -0.33 0.04 -0.14 -0.04 1.49 1.01 1zmlA1 ILE 88 HG13 -0.12 -0.10 -0.26 -0.04 1.21 0.69 1zmlA1 ILE 88 HG23 -0.67 -0.00 -0.23 -0.04 0.93 -0.01 1zmlA1 ILE 88 HD13 -0.15 0.01 -0.20 -0.04 0.88 0.50 1zmlA1 ILE 89 H 0.01 0.82 0.27 -0.55 8.25 8.81 1zmlA1 ILE 89 HA 0.06 0.20 1.01 -0.75 4.18 4.69 1zmlA1 ILE 89 HB 0.12 -0.08 0.16 -0.04 1.89 2.06 1zmlA1 ILE 89 HG12 0.05 0.06 -0.12 -0.04 1.49 1.44 1zmlA1 ILE 89 HG13 0.11 -0.08 -0.41 -0.04 1.21 0.78 1zmlA1 ILE 89 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 1zmlA1 ILE 89 HD13 0.15 0.00 -0.11 -0.04 0.88 0.88 1zmlA1 ILE 90 H 0.09 0.26 0.09 -0.55 8.25 8.14 1zmlA1 ILE 90 HA 0.11 0.12 0.89 -0.75 4.18 4.56 1zmlA1 ILE 90 HB 0.10 0.03 0.02 -0.04 1.89 2.00 1zmlA1 ILE 90 HG12 -0.06 -0.07 -0.23 -0.04 1.49 1.08 1zmlA1 ILE 90 HG13 0.03 0.07 -0.07 -0.04 1.21 1.20 1zmlA1 ILE 90 HG23 0.09 0.04 -0.07 -0.04 0.93 0.95 1zmlA1 ILE 90 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 1zmlA1 HIS 91 H 0.07 0.39 0.29 -0.55 8.41 8.61 1zmlA1 HIS 91 HA 0.21 0.02 0.42 -0.75 4.63 4.53 1zmlA1 HIS 91 HB2 -0.65 0.11 0.22 -0.04 3.26 2.90 1zmlA1 HIS 91 HB3 -0.10 0.01 0.25 -0.04 3.20 3.32 1zmlA1 HIS 91 HD2 -1.30 0.01 -0.00 -0.04 6.97 5.63 1zmlA1 HIS 91 HE1 -0.09 0.06 -0.00 -0.04 7.75 7.67 1zmlA1 ASP 92 H 0.09 0.13 0.23 -0.55 8.40 8.30 1zmlA1 ASP 92 HA 0.12 0.16 0.36 -0.75 4.63 4.51 1zmlA1 ASP 92 HB2 0.06 0.03 0.15 -0.04 2.71 2.91 1zmlA1 ASP 92 HB3 0.09 0.04 0.17 -0.04 2.70 2.95 1zmlA1 GLN 93 H 0.54 -0.07 -0.53 -0.55 8.47 7.86 1zmlA1 GLN 93 HA -0.11 0.23 0.77 -0.75 4.36 4.49 1zmlA1 GLN 93 HB2 -0.97 -0.08 -0.01 -0.04 2.15 1.05 1zmlA1 GLN 93 HB3 -1.05 0.01 0.04 -0.04 2.02 0.99 1zmlA1 GLN 93 HG2 -0.17 0.07 -0.04 -0.04 2.40 2.22 1zmlA1 GLN 93 HG3 -0.02 -0.07 -0.10 -0.04 2.39 2.17 1zmlA1 GLN 93 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.01 1zmlA1 GLN 93 HE22 0.16 -0.02 -0.02 -0.04 7.69 7.77 1zmlA1 TYR 94 H 0.17 0.50 -0.17 -0.55 8.29 8.23 1zmlA1 TYR 94 HA 0.02 0.05 0.41 -0.75 4.56 4.28 1zmlA1 TYR 94 HB2 0.02 0.17 0.21 -0.04 3.06 3.41 1zmlA1 TYR 94 HB3 0.05 0.18 0.10 -0.04 2.98 3.27 1zmlA1 TYR 94 HD2 0.06 0.14 -0.32 -0.04 7.15 6.98 1zmlA1 TYR 94 HE2 0.09 -0.03 -0.36 -0.04 6.85 6.51 1zmlA1 LYS 95 H -0.63 0.01 0.11 -0.55 8.42 7.36 1zmlA1 LYS 95 HA -0.38 0.22 0.80 -0.75 4.32 4.21 1zmlA1 LYS 95 HB2 -0.22 -0.03 0.07 -0.04 1.87 1.66 1zmlA1 LYS 95 HB3 -0.21 -0.04 -0.05 -0.04 1.79 1.45 1zmlA1 LYS 95 HG2 -0.12 0.02 -0.01 -0.04 1.46 1.31 1zmlA1 LYS 95 HG3 -0.13 0.14 -0.33 -0.04 1.46 1.10 1zmlA1 LYS 95 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 1zmlA1 LYS 95 HD3 -0.09 -0.05 -0.03 -0.04 1.68 1.47 1zmlA1 LYS 95 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1zmlA1 LYS 95 HE3 -0.06 0.05 -0.05 -0.04 2.99 2.89 1zmlA1 MET 96 H -0.48 0.24 0.17 -0.55 8.47 7.86 1zmlA1 MET 96 HA -0.17 0.12 0.50 -0.75 4.52 4.21 1zmlA1 MET 96 HB2 -0.15 -0.05 0.08 -0.04 2.15 1.99 1zmlA1 MET 96 HB3 -0.18 0.24 -0.09 -0.04 2.03 1.96 1zmlA1 MET 96 HG2 -0.20 0.01 -0.11 -0.04 2.63 2.30 1zmlA1 MET 96 HG3 -0.21 -0.20 -0.17 -0.04 2.56 1.94 1zmlA1 MET 96 HE3 -0.12 0.02 -0.06 -0.04 2.10 1.91 1zmlA1 ALA 97 H 0.10 0.22 0.13 -0.55 8.40 8.30 1zmlA1 ALA 97 HA 0.18 0.00 0.36 -0.75 4.34 4.13 1zmlA1 ALA 97 HB3 -0.16 0.03 0.09 -0.04 1.41 1.32 1zmlA1 GLU 98 H -0.50 0.11 -0.14 -0.55 8.60 7.51 1zmlA1 GLU 98 HA -1.84 0.06 0.30 -0.75 4.29 2.06 1zmlA1 GLU 98 HB2 -0.49 -0.00 -0.01 -0.04 2.09 1.55 1zmlA1 GLU 98 HB3 -0.65 0.06 0.03 -0.04 1.99 1.39 1zmlA1 GLU 98 HG2 -2.12 0.03 -0.01 -0.04 2.34 0.20 1zmlA1 GLU 98 HG3 -1.02 -0.09 0.02 -0.04 2.34 1.21 1zmlA1 SER 99 H -0.20 0.48 -0.44 -0.55 8.46 7.75 1zmlA1 SER 99 HA -0.09 0.18 0.85 -0.75 4.49 4.67 1zmlA1 SER 99 HB2 -0.11 -0.02 0.10 -0.04 3.95 3.87 1zmlA1 SER 99 HB3 -0.05 0.01 0.13 -0.04 3.93 3.98 1zmlA1 GLY 100 H -0.01 0.47 -0.04 -0.55 8.43 8.30 1zmlA1 GLY 100 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 1zmlA1 GLY 100 HA3 -0.08 0.17 0.75 -0.51 4.01 4.34 1zmlA1 TYR 101 H -0.29 0.16 0.10 -0.55 8.29 7.71 1zmlA1 TYR 101 HA -0.25 0.04 0.27 -0.75 4.56 3.86 1zmlA1 TYR 101 HB2 -0.06 0.23 -0.26 -0.04 3.06 2.93 1zmlA1 TYR 101 HB3 -0.38 -0.10 0.09 -0.04 2.98 2.55 1zmlA1 TYR 101 HD2 -0.59 0.05 -0.17 -0.04 7.15 6.39 1zmlA1 TYR 101 HE2 -0.08 0.03 -0.02 -0.04 6.85 6.74 1zmlA1 ASP 102 H 0.01 0.07 -0.43 -0.55 8.40 7.50 1zmlA1 ASP 102 HA -0.05 0.08 0.53 -0.75 4.63 4.43 1zmlA1 ASP 102 HB2 0.19 0.12 0.04 -0.04 2.71 3.02 1zmlA1 ASP 102 HB3 0.09 0.03 0.19 -0.04 2.70 2.97 1zmlA1 ILE 103 H -0.23 0.61 0.21 -0.55 8.25 8.29 1zmlA1 ILE 103 HA -0.12 0.30 0.90 -0.75 4.18 4.51 1zmlA1 ILE 103 HB -0.52 -0.01 -0.25 -0.04 1.89 1.07 1zmlA1 ILE 103 HG12 -0.09 0.01 -0.21 -0.04 1.49 1.15 1zmlA1 ILE 103 HG13 -0.03 0.13 0.13 -0.04 1.21 1.39 1zmlA1 ILE 103 HG23 -0.94 -0.01 -0.12 -0.04 0.93 -0.19 1zmlA1 ILE 103 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.60 1zmlA1 ALA 104 H 0.08 0.64 0.27 -0.55 8.40 8.85 1zmlA1 ALA 104 HA 0.25 0.27 0.85 -0.75 4.34 4.95 1zmlA1 ALA 104 HB3 0.13 -0.02 -0.32 -0.04 1.41 1.16 1zmlA1 LEU 105 H 0.24 0.70 0.34 -0.55 8.37 9.10 1zmlA1 LEU 105 HA 0.26 0.31 1.07 -0.75 4.35 5.23 1zmlA1 LEU 105 HB2 0.13 -0.01 0.09 -0.04 1.64 1.81 1zmlA1 LEU 105 HB3 0.35 0.03 -0.11 -0.04 1.64 1.88 1zmlA1 LEU 105 HG 0.27 -0.05 -0.24 -0.04 1.64 1.58 1zmlA1 LEU 105 HD13 -0.68 0.01 -0.14 -0.04 0.93 0.07 1zmlA1 LEU 105 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1zmlA1 LEU 106 H 0.26 0.60 0.31 -0.55 8.37 8.99 1zmlA1 LEU 106 HA 0.04 0.29 1.07 -0.75 4.35 4.99 1zmlA1 LEU 106 HB2 0.11 -0.09 0.12 -0.04 1.64 1.74 1zmlA1 LEU 106 HB3 0.05 0.03 -0.07 -0.04 1.64 1.60 1zmlA1 LEU 106 HG 0.22 -0.02 -0.27 -0.04 1.64 1.52 1zmlA1 LEU 106 HD13 0.24 -0.00 -0.18 -0.04 0.93 0.95 1zmlA1 LEU 106 HD23 -0.09 0.03 -0.16 -0.04 0.89 0.63 1zmlA1 LYS 107 H -0.06 0.59 0.23 -0.55 8.42 8.63 1zmlA1 LYS 107 HA -1.04 0.28 0.88 -0.75 4.32 3.70 1zmlA1 LYS 107 HB2 -0.38 0.00 0.02 -0.04 1.87 1.48 1zmlA1 LYS 107 HB3 -0.24 -0.14 0.16 -0.04 1.79 1.53 1zmlA1 LYS 107 HG2 -0.52 0.15 -0.12 -0.04 1.46 0.93 1zmlA1 LYS 107 HG3 -1.50 0.02 0.04 -0.04 1.46 -0.03 1zmlA1 LYS 107 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 1zmlA1 LYS 107 HD3 -0.14 -0.05 -0.09 -0.04 1.68 1.36 1zmlA1 LYS 107 HE2 -0.18 0.03 -0.05 -0.04 2.99 2.75 1zmlA1 LYS 107 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.80 1zmlA1 LEU 108 H -0.46 0.58 0.25 -0.55 8.37 8.19 1zmlA1 LEU 108 HA -0.10 0.11 0.61 -0.75 4.35 4.23 1zmlA1 LEU 108 HB2 -0.24 0.07 0.14 -0.04 1.64 1.56 1zmlA1 LEU 108 HB3 -0.06 -0.07 0.14 -0.04 1.64 1.61 1zmlA1 LEU 108 HG -0.20 0.05 -0.22 -0.04 1.64 1.23 1zmlA1 LEU 108 HD13 -0.44 -0.00 -0.12 -0.04 0.93 0.32 1zmlA1 LEU 108 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.60 1zmlA1 GLU 109 H -0.01 0.56 0.20 -0.55 8.60 8.80 1zmlA1 GLU 109 HA -0.08 0.09 0.48 -0.75 4.29 4.03 1zmlA1 GLU 109 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 1zmlA1 GLU 109 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.92 1zmlA1 GLU 109 HG2 -0.03 0.03 -0.09 -0.04 2.34 2.20 1zmlA1 GLU 109 HG3 -0.02 -0.06 -0.54 -0.04 2.34 1.68 1zmlA1 THR 110 H 0.04 0.11 -0.04 -0.55 8.28 7.84 1zmlA1 THR 110 HA -0.03 0.20 0.85 -0.75 4.39 4.65 1zmlA1 THR 110 HB 0.03 0.02 0.09 -0.04 4.32 4.42 1zmlA1 THR 110 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.98 1zmlA1 THR 111 H -0.02 0.09 0.10 -0.55 8.28 7.91 1zmlA1 THR 111 HA -0.13 0.22 0.59 -0.75 4.39 4.33 1zmlA1 THR 111 HB -0.05 -0.04 0.05 -0.04 4.32 4.25 1zmlA1 THR 111 HG23 -0.14 -0.01 -0.15 -0.04 1.22 0.88 1zmlA1 VAL 112 H -0.21 0.70 0.36 -0.55 8.24 8.54 1zmlA1 VAL 112 HA 0.02 0.08 0.63 -0.75 4.13 4.10 1zmlA1 VAL 112 HB -0.16 -0.05 0.14 -0.04 2.12 2.01 1zmlA1 VAL 112 HG13 0.07 -0.01 -0.31 -0.04 0.97 0.68 1zmlA1 VAL 112 HG23 -0.78 0.04 -0.03 -0.04 0.95 0.13 1zmlA1 ASN 113 H 0.10 0.18 0.10 -0.55 8.53 8.36 1zmlA1 ASN 113 HA -0.12 0.05 0.69 -0.75 4.76 4.62 1zmlA1 ASN 113 HB2 0.05 -0.02 0.17 -0.04 2.88 3.04 1zmlA1 ASN 113 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1zmlA1 ASN 113 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.99 1zmlA1 ASN 113 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1zmlA1 TYR 114 H -0.22 0.10 0.15 -0.55 8.29 7.76 1zmlA1 TYR 114 HA 0.05 0.35 0.47 -0.75 4.56 4.68 1zmlA1 TYR 114 HB2 0.04 -0.08 0.11 -0.04 3.06 3.09 1zmlA1 TYR 114 HB3 0.05 0.02 0.10 -0.04 2.98 3.10 1zmlA1 TYR 114 HD2 0.04 0.08 -0.05 -0.04 7.15 7.18 1zmlA1 TYR 114 HE2 0.04 -0.01 -0.11 -0.04 6.85 6.72 1zmlA1 ALA 115 H 0.17 0.66 0.28 -0.55 8.40 8.97 1zmlA1 ALA 115 HA 0.08 0.09 0.46 -0.75 4.34 4.21 1zmlA1 ALA 115 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 1zmlA1 ASP 116 H 0.03 0.17 0.14 -0.55 8.40 8.20 1zmlA1 ASP 116 HA 0.01 0.11 0.38 -0.75 4.63 4.38 1zmlA1 ASP 116 HB2 0.00 -0.03 0.10 -0.04 2.71 2.74 1zmlA1 ASP 116 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 1zmlA1 SER 117 H 0.03 -0.00 -0.34 -0.55 8.46 7.60 1zmlA1 SER 117 HA -0.02 0.14 0.69 -0.75 4.49 4.55 1zmlA1 SER 117 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1zmlA1 SER 117 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1zmlA1 GLN 118 H 0.07 0.18 -0.28 -0.55 8.47 7.89 1zmlA1 GLN 118 HA 0.08 0.40 0.82 -0.75 4.36 4.90 1zmlA1 GLN 118 HB2 0.16 0.01 -0.04 -0.04 2.15 2.24 1zmlA1 GLN 118 HB3 0.13 -0.01 -0.20 -0.04 2.02 1.89 1zmlA1 GLN 118 HG2 0.13 -0.17 -0.01 -0.04 2.40 2.30 1zmlA1 GLN 118 HG3 0.20 0.04 -0.00 -0.04 2.39 2.58 1zmlA1 GLN 118 HE21 0.19 -0.05 -0.04 -0.04 6.97 7.02 1zmlA1 GLN 118 HE22 0.15 0.45 0.03 -0.04 7.69 8.28 1zmlA1 ARG 119 H 0.08 0.40 -0.03 -0.55 8.46 8.36 1zmlA1 ARG 119 HA -0.29 0.07 0.66 -0.75 4.34 4.03 1zmlA1 ARG 119 HB2 -0.11 0.10 -0.05 -0.04 1.90 1.80 1zmlA1 ARG 119 HB3 -0.11 -0.04 0.01 -0.04 1.80 1.61 1zmlA1 ARG 119 HG2 0.02 0.24 -0.25 -0.04 1.67 1.64 1zmlA1 ARG 119 HG3 0.06 -0.09 -0.14 -0.04 1.67 1.46 1zmlA1 ARG 119 HD2 0.03 0.00 -0.10 -0.04 3.22 3.11 1zmlA1 ARG 119 HD3 0.05 0.03 -0.06 -0.04 3.22 3.19 1zmlA1 PRO 121 HA 0.08 0.31 0.54 -0.51 4.44 4.86 1zmlA1 PRO 121 HB2 -0.02 0.13 -0.23 -0.04 2.28 2.12 1zmlA1 PRO 121 HB3 0.02 -0.10 -0.36 -0.04 2.02 1.54 1zmlA1 PRO 121 HG2 -0.22 0.02 -0.05 -0.04 2.03 1.74 1zmlA1 PRO 121 HG3 -0.32 -0.01 -0.08 -0.04 2.03 1.57 1zmlA1 PRO 121 HD2 -0.82 0.08 0.15 -0.04 3.68 3.04 1zmlA1 PRO 121 HD3 -2.14 0.10 0.04 -0.04 3.65 1.62 1zmlA1 ILE 122 H 0.00 0.58 0.34 -0.55 8.25 8.63 1zmlA1 ILE 122 HA -0.32 0.13 0.87 -0.75 4.18 4.11 1zmlA1 ILE 122 HB -1.31 -0.05 0.00 -0.04 1.89 0.50 1zmlA1 ILE 122 HG12 -0.41 0.16 -0.27 -0.04 1.49 0.92 1zmlA1 ILE 122 HG13 -0.80 0.04 -0.10 -0.04 1.21 0.31 1zmlA1 ILE 122 HG23 -0.21 0.03 -0.02 -0.04 0.93 0.69 1zmlA1 ILE 122 HD13 -1.09 -0.04 -0.33 -0.04 0.88 -0.62 1zmlA1 SER 123 H -0.22 0.19 0.15 -0.55 8.46 8.03 1zmlA1 SER 123 HA -0.05 0.05 0.52 -0.75 4.49 4.26 1zmlA1 SER 123 HB2 -0.04 0.02 0.07 -0.04 3.95 3.96 1zmlA1 SER 123 HB3 -0.10 0.00 0.11 -0.04 3.93 3.89 1zmlA1 LEU 124 H 0.03 0.09 0.19 -0.55 8.37 8.13 1zmlA1 LEU 124 HA 0.05 0.11 0.60 -0.75 4.35 4.35 1zmlA1 LEU 124 HB2 0.06 -0.05 0.07 -0.04 1.64 1.68 1zmlA1 LEU 124 HB3 0.08 0.06 0.06 -0.04 1.64 1.79 1zmlA1 LEU 124 HG 0.03 0.04 0.08 -0.04 1.64 1.76 1zmlA1 LEU 124 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1zmlA1 LEU 124 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 1zmlA1 PRO 125 HA 0.19 0.08 0.51 -0.51 4.44 4.71 1zmlA1 PRO 125 HB2 0.08 0.05 -0.03 -0.04 2.28 2.34 1zmlA1 PRO 125 HB3 0.11 0.04 -0.02 -0.04 2.02 2.10 1zmlA1 PRO 125 HG2 0.08 -0.11 -0.02 -0.04 2.03 1.93 1zmlA1 PRO 125 HG3 0.05 0.12 0.03 -0.04 2.03 2.19 1zmlA1 PRO 125 HD2 0.09 0.02 0.11 -0.04 3.68 3.85 1zmlA1 PRO 125 HD3 0.07 0.38 0.20 -0.04 3.65 4.26 1zmlA1 SER 126 H 0.01 0.12 0.17 -0.55 8.46 8.21 1zmlA1 SER 126 HA 0.05 0.22 0.80 -0.75 4.49 4.81 1zmlA1 SER 126 HB2 0.03 -0.05 0.11 -0.04 3.95 3.99 1zmlA1 SER 126 HB3 0.06 0.15 0.07 -0.04 3.93 4.17 1zmlA1 LYS 127 H 0.02 0.22 0.16 -0.55 8.42 8.26 1zmlA1 LYS 127 HA 0.01 0.13 0.33 -0.75 4.32 4.03 1zmlA1 LYS 127 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1zmlA1 LYS 127 HB3 0.00 0.04 0.06 -0.04 1.79 1.85 1zmlA1 LYS 127 HG2 0.02 0.08 0.06 -0.04 1.46 1.59 1zmlA1 LYS 127 HG3 0.02 -0.01 0.11 -0.04 1.46 1.54 1zmlA1 LYS 127 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1zmlA1 LYS 127 HD3 0.01 0.02 0.03 -0.04 1.68 1.69 1zmlA1 LYS 127 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 1zmlA1 LYS 127 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1zmlA1 GLY 128 H -0.01 0.03 -0.44 -0.55 8.43 7.47 1zmlA1 GLY 128 HA2 -0.03 0.15 0.58 -0.51 4.01 4.19 1zmlA1 GLY 128 HA3 -0.03 0.06 0.26 -0.51 4.01 3.79 1zmlA1 ASP 129 H -0.06 0.63 -0.29 -0.55 8.40 8.13 1zmlA1 ASP 129 HA -0.27 0.08 0.50 -0.75 4.63 4.18 1zmlA1 ASP 129 HB2 -0.09 0.17 0.20 -0.04 2.71 2.95 1zmlA1 ASP 129 HB3 -0.24 0.03 0.17 -0.04 2.70 2.63 1zmlA1 ARG 130 H -0.08 0.14 -0.94 -0.55 8.46 7.03 1zmlA1 ARG 130 HA -0.05 0.15 0.61 -0.75 4.34 4.31 1zmlA1 ARG 130 HB2 -0.04 0.05 0.09 -0.04 1.90 1.96 1zmlA1 ARG 130 HB3 -0.03 -0.02 -0.01 -0.04 1.80 1.70 1zmlA1 ARG 130 HG2 0.00 -0.03 -0.02 -0.04 1.67 1.59 1zmlA1 ARG 130 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.50 1zmlA1 ARG 130 HD2 -0.01 0.18 0.11 -0.04 3.22 3.45 1zmlA1 ARG 130 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1zmlA1 ASN 131 H -0.10 0.21 -0.02 -0.55 8.53 8.08 1zmlA1 ASN 131 HA -0.08 0.14 0.58 -0.75 4.76 4.66 1zmlA1 ASN 131 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.84 1zmlA1 ASN 131 HB3 -0.07 0.04 0.07 -0.04 2.79 2.78 1zmlA1 ASN 131 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 1zmlA1 ASN 131 HD22 -0.05 0.01 0.00 -0.04 7.74 7.66 1zmlA1 VAL 132 H -0.24 0.06 -0.84 -0.55 8.24 6.67 1zmlA1 VAL 132 HA -0.22 0.08 0.62 -0.75 4.13 3.86 1zmlA1 VAL 132 HB -0.56 0.02 -0.04 -0.04 2.12 1.50 1zmlA1 VAL 132 HG13 -1.00 -0.01 -0.37 -0.04 0.97 -0.45 1zmlA1 VAL 132 HG23 -0.32 -0.00 -0.06 -0.04 0.95 0.53 1zmlA1 ILE 132 H -0.17 0.13 0.11 -0.55 8.25 7.77 1zmlA1 ILE 132 HA -0.13 0.12 0.68 -0.75 4.18 4.10 1zmlA1 ILE 132 HB -0.05 -0.00 -0.00 -0.04 1.89 1.80 1zmlA1 ILE 132 HG12 -0.09 0.07 0.09 -0.04 1.49 1.52 1zmlA1 ILE 132 HG13 -0.07 -0.04 0.16 -0.04 1.21 1.22 1zmlA1 ILE 132 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1zmlA1 ILE 132 HD13 -0.04 -0.00 0.03 -0.04 0.88 0.83 1zmlA1 TYR 133 H -0.02 0.18 0.12 -0.55 8.29 8.02 1zmlA1 TYR 133 HA -0.02 0.10 0.53 -0.75 4.56 4.41 1zmlA1 TYR 133 HB2 -0.04 -0.04 0.11 -0.04 3.06 3.05 1zmlA1 TYR 133 HB3 0.01 0.00 -0.13 -0.04 2.98 2.82 1zmlA1 TYR 133 HD2 -0.02 0.06 -0.13 -0.04 7.15 7.01 1zmlA1 TYR 133 HE2 -0.13 0.01 -0.06 -0.04 6.85 6.63 1zmlA1 THR 134 H 0.15 0.43 0.33 -0.55 8.28 8.64 1zmlA1 THR 134 HA 0.06 0.12 0.90 -0.75 4.39 4.72 1zmlA1 THR 134 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 1zmlA1 THR 134 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1zmlA1 ASP 135 H 0.07 0.13 0.14 -0.55 8.40 8.19 1zmlA1 ASP 135 HA 0.22 0.04 0.32 -0.75 4.63 4.46 1zmlA1 ASP 135 HB2 0.09 -0.02 -0.50 -0.04 2.71 2.24 1zmlA1 ASP 135 HB3 0.14 -0.05 0.39 -0.04 2.70 3.14 1zmlA1 CYS 136 H 0.03 0.06 -0.00 -0.55 8.50 8.05 1zmlA1 CYS 136 HA 0.35 0.24 0.96 -0.75 4.58 5.37 1zmlA1 CYS 136 HB2 -0.05 0.03 0.11 -0.04 2.97 3.02 1zmlA1 CYS 136 HB3 -0.03 0.09 -0.08 -0.04 2.97 2.90 1zmlA1 TRP 137 H 0.48 0.78 0.33 -0.55 7.97 9.00 1zmlA1 TRP 137 HA 0.01 0.20 1.06 -0.75 4.62 5.14 1zmlA1 TRP 137 HB2 -0.07 -0.01 -0.02 -0.04 3.23 3.08 1zmlA1 TRP 137 HB3 -0.20 -0.02 -0.08 -0.04 3.23 2.89 1zmlA1 TRP 137 HD1 0.60 0.24 -0.47 -0.04 7.22 7.55 1zmlA1 TRP 137 HE1 0.35 -0.06 -0.16 -0.04 10.20 10.29 1zmlA1 TRP 137 HE3 0.14 -0.03 -0.36 -0.04 7.59 7.30 1zmlA1 TRP 137 HZ2 0.19 -0.02 -0.07 -0.04 7.44 7.50 1zmlA1 TRP 137 HZ3 0.15 0.05 -0.21 -0.04 7.13 7.09 1zmlA1 TRP 137 HH2 0.14 0.01 -0.07 -0.04 7.19 7.24 1zmlA1 VAL 138 H 0.04 0.58 0.31 -0.55 8.24 8.62 1zmlA1 VAL 138 HA -0.08 0.23 0.99 -0.75 4.13 4.52 1zmlA1 VAL 138 HB -0.03 -0.01 -0.13 -0.04 2.12 1.91 1zmlA1 VAL 138 HG13 0.01 0.02 -0.13 -0.04 0.97 0.84 1zmlA1 VAL 138 HG23 0.12 0.00 -0.11 -0.04 0.95 0.92 1zmlA1 THR 139 H -0.19 0.33 0.25 -0.55 8.28 8.13 1zmlA1 THR 139 HA -0.29 0.36 1.12 -0.75 4.39 4.82 1zmlA1 THR 139 HB -0.68 0.03 0.12 -0.04 4.32 3.75 1zmlA1 THR 139 HG23 -1.57 -0.03 -0.19 -0.04 1.22 -0.62 1zmlA1 GLY 140 H -0.39 0.53 0.37 -0.55 8.43 8.39 1zmlA1 GLY 140 HA2 -0.31 0.05 0.42 -0.51 4.01 3.66 1zmlA1 GLY 140 HA3 -0.06 0.06 0.65 -0.51 4.01 4.15 1zmlA1 TRP 141 H 0.30 0.22 0.10 -0.55 7.97 8.04 1zmlA1 TRP 141 HA -0.06 0.20 0.74 -0.75 4.62 4.74 1zmlA1 TRP 141 HB2 -0.55 -0.01 0.05 -0.04 3.23 2.68 1zmlA1 TRP 141 HB3 -0.23 0.12 0.20 -0.04 3.23 3.27 1zmlA1 TRP 141 HD1 -0.05 0.19 -0.43 -0.04 7.22 6.88 1zmlA1 TRP 141 HE1 -0.01 0.25 -0.05 -0.04 10.20 10.34 1zmlA1 TRP 141 HE3 0.03 0.01 0.02 -0.04 7.59 7.61 1zmlA1 TRP 141 HZ2 0.02 0.08 -0.36 -0.04 7.44 7.15 1zmlA1 TRP 141 HZ3 0.11 0.20 -0.22 -0.04 7.13 7.18 1zmlA1 TRP 141 HH2 0.06 0.06 -0.27 -0.04 7.19 7.00 1zmlA1 GLY 142 H 0.09 -0.03 -0.46 -0.55 8.43 7.48 1zmlA1 GLY 142 HA2 0.18 -0.01 0.25 -0.51 4.01 3.92 1zmlA1 GLY 142 HA3 0.12 -0.03 -0.01 -0.51 4.01 3.57 1zmlA1 TYR 143 H 0.24 0.58 -0.08 -0.55 8.29 8.48 1zmlA1 TYR 143 HA 0.03 0.08 0.25 -0.75 4.56 4.17 1zmlA1 TYR 143 HB2 0.03 -0.16 -0.08 -0.04 3.06 2.81 1zmlA1 TYR 143 HB3 0.02 -0.09 -0.01 -0.04 2.98 2.86 1zmlA1 TYR 143 HD2 0.03 0.14 -0.18 -0.04 7.15 7.10 1zmlA1 TYR 143 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 1zmlA1 ARG 144 H 0.02 -0.00 0.12 -0.55 8.46 8.05 1zmlA1 ARG 144 HA 0.05 0.44 0.63 -0.75 4.34 4.71 1zmlA1 ARG 144 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.88 1zmlA1 ARG 144 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 1zmlA1 ARG 144 HG2 0.02 -0.10 0.13 -0.04 1.67 1.67 1zmlA1 ARG 144 HG3 0.03 0.34 -0.01 -0.04 1.67 1.99 1zmlA1 ARG 144 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1zmlA1 ARG 144 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 1zmlA1 LYS 145 H 0.10 0.11 -0.04 -0.55 8.42 8.03 1zmlA1 LYS 145 HA 0.06 0.15 0.28 -0.75 4.32 4.06 1zmlA1 LYS 145 HB2 0.03 -0.10 -0.06 -0.04 1.87 1.70 1zmlA1 LYS 145 HB3 0.02 0.16 0.10 -0.04 1.79 2.03 1zmlA1 LYS 145 HG2 -0.00 -0.08 -0.81 -0.04 1.46 0.52 1zmlA1 LYS 145 HG3 -0.03 -0.06 -0.28 -0.04 1.46 1.06 1zmlA1 LYS 145 HD2 -0.01 -0.00 -0.11 -0.04 1.69 1.53 1zmlA1 LYS 145 HD3 -0.00 0.07 -0.10 -0.04 1.68 1.60 1zmlA1 LYS 145 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.84 1zmlA1 LYS 145 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1zmlA1 LEU 146 H 0.06 0.20 0.07 -0.55 8.37 8.15 1zmlA1 LEU 146 HA 0.10 0.01 0.31 -0.75 4.35 4.02 1zmlA1 LEU 146 HB2 0.05 0.01 0.15 -0.04 1.64 1.80 1zmlA1 LEU 146 HB3 0.05 -0.02 0.10 -0.04 1.64 1.73 1zmlA1 LEU 146 HG 0.05 0.04 -0.10 -0.04 1.64 1.59 1zmlA1 LEU 146 HD13 0.07 0.00 0.04 -0.04 0.93 1.00 1zmlA1 LEU 146 HD23 0.03 -0.01 0.03 -0.04 0.89 0.91 1zmlA1 ARG 147 H 0.05 0.05 -0.36 -0.55 8.46 7.66 1zmlA1 ARG 147 HA 0.15 0.25 0.98 -0.75 4.34 4.97 1zmlA1 ARG 147 HB2 0.02 -0.02 0.17 -0.04 1.90 2.03 1zmlA1 ARG 147 HB3 0.04 0.06 0.10 -0.04 1.80 1.96 1zmlA1 ARG 147 HG2 0.05 -0.18 -0.19 -0.04 1.67 1.31 1zmlA1 ARG 147 HG3 0.03 0.02 -0.03 -0.04 1.67 1.65 1zmlA1 ARG 147 HD2 0.09 0.21 -0.33 -0.04 3.22 3.16 1zmlA1 ARG 147 HD3 0.05 -0.03 -0.10 -0.04 3.22 3.10 1zmlA1 ASP 148 H -0.18 0.26 -0.15 -0.55 8.40 7.79 1zmlA1 ASP 148 HA -0.22 0.26 0.95 -0.75 4.63 4.86 1zmlA1 ASP 148 HB2 -0.13 -0.07 -0.04 -0.04 2.71 2.43 1zmlA1 ASP 148 HB3 -0.43 -0.07 0.21 -0.04 2.70 2.37 1zmlA1 LYS 149 H -0.48 0.23 0.16 -0.55 8.42 7.77 1zmlA1 LYS 149 HA -0.55 0.10 0.56 -0.75 4.32 3.67 1zmlA1 LYS 149 HB2 -0.07 0.01 0.08 -0.04 1.87 1.84 1zmlA1 LYS 149 HB3 -0.17 0.11 -0.20 -0.04 1.79 1.48 1zmlA1 LYS 149 HG2 -0.15 -0.14 -0.11 -0.04 1.46 1.02 1zmlA1 LYS 149 HG3 -0.09 0.17 -0.18 -0.04 1.46 1.31 1zmlA1 LYS 149 HD2 -0.04 0.04 -0.05 -0.04 1.69 1.59 1zmlA1 LYS 149 HD3 -0.06 -0.00 -0.08 -0.04 1.68 1.50 1zmlA1 LYS 149 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1zmlA1 LYS 149 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.89 1zmlA1 ILE 151 H 0.15 0.08 0.10 -0.55 8.25 8.02 1zmlA1 ILE 151 HA 0.18 0.19 0.37 -0.75 4.18 4.16 1zmlA1 ILE 151 HB 0.03 -0.09 0.08 -0.04 1.89 1.87 1zmlA1 ILE 151 HG12 0.18 -0.07 0.11 -0.04 1.49 1.67 1zmlA1 ILE 151 HG13 0.14 0.02 0.05 -0.04 1.21 1.38 1zmlA1 ILE 151 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.77 1zmlA1 ILE 151 HD13 0.26 0.00 -0.05 -0.04 0.88 1.05 1zmlA1 GLN 152 H 0.13 0.80 0.27 -0.55 8.47 9.13 1zmlA1 GLN 152 HA 0.05 0.03 0.72 -0.75 4.36 4.41 1zmlA1 GLN 152 HB2 0.11 0.03 0.04 -0.04 2.15 2.29 1zmlA1 GLN 152 HB3 0.07 -0.13 0.03 -0.04 2.02 1.95 1zmlA1 GLN 152 HG2 0.07 0.29 -0.04 -0.04 2.40 2.68 1zmlA1 GLN 152 HG3 0.04 0.03 -0.06 -0.04 2.39 2.36 1zmlA1 GLN 152 HE21 -0.04 -0.14 -0.02 -0.04 6.97 6.73 1zmlA1 GLN 152 HE22 -0.03 0.38 -0.02 -0.04 7.69 7.98 1zmlA1 ASN 153 H 0.07 0.11 0.17 -0.55 8.53 8.33 1zmlA1 ASN 153 HA 0.09 0.07 0.52 -0.75 4.76 4.68 1zmlA1 ASN 153 HB2 0.04 0.08 0.12 -0.04 2.88 3.08 1zmlA1 ASN 153 HB3 0.06 -0.00 0.17 -0.04 2.79 2.98 1zmlA1 ASN 153 HD21 0.04 -0.04 -0.05 -0.04 7.03 6.95 1zmlA1 ASN 153 HD22 0.04 0.06 -0.03 -0.04 7.74 7.78 1zmlA1 THR 154 H 0.11 0.08 0.03 -0.55 8.28 7.94 1zmlA1 THR 154 HA 0.19 0.16 0.80 -0.75 4.39 4.79 1zmlA1 THR 154 HB 0.04 -0.00 0.05 -0.04 4.32 4.37 1zmlA1 THR 154 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 1zmlA1 LEU 155 H 0.05 0.48 0.24 -0.55 8.37 8.59 1zmlA1 LEU 155 HA -1.19 0.05 0.27 -0.75 4.35 2.72 1zmlA1 LEU 155 HB2 -0.73 0.11 0.13 -0.04 1.64 1.12 1zmlA1 LEU 155 HB3 -0.23 -0.12 0.15 -0.04 1.64 1.39 1zmlA1 LEU 155 HG -0.46 0.05 -0.22 -0.04 1.64 0.97 1zmlA1 LEU 155 HD13 -1.56 0.02 -0.06 -0.04 0.93 -0.71 1zmlA1 LEU 155 HD23 -0.26 -0.00 -0.01 -0.04 0.89 0.57 1zmlA1 GLN 156 H -0.39 0.57 0.37 -0.55 8.47 8.47 1zmlA1 GLN 156 HA -0.07 0.22 0.87 -0.75 4.36 4.62 1zmlA1 GLN 156 HB2 -0.10 0.11 0.11 -0.04 2.15 2.23 1zmlA1 GLN 156 HB3 -0.03 -0.08 -0.04 -0.04 2.02 1.82 1zmlA1 GLN 156 HG2 -0.06 0.16 0.00 -0.04 2.40 2.45 1zmlA1 GLN 156 HG3 -0.01 0.09 -0.06 -0.04 2.39 2.36 1zmlA1 GLN 156 HE21 0.01 -0.17 -0.22 -0.04 6.97 6.55 1zmlA1 GLN 156 HE22 -0.01 0.28 -0.23 -0.04 7.69 7.68 1zmlA1 LYS 157 H 0.05 0.53 0.35 -0.55 8.42 8.79 1zmlA1 LYS 157 HA -0.08 0.30 0.96 -0.75 4.32 4.75 1zmlA1 LYS 157 HB2 0.32 -0.03 -0.05 -0.04 1.87 2.06 1zmlA1 LYS 157 HB3 0.15 -0.01 -0.20 -0.04 1.79 1.68 1zmlA1 LYS 157 HG2 0.18 0.18 -0.15 -0.04 1.46 1.64 1zmlA1 LYS 157 HG3 0.41 -0.06 -0.20 -0.04 1.46 1.58 1zmlA1 LYS 157 HD2 0.08 -0.01 -0.14 -0.04 1.69 1.58 1zmlA1 LYS 157 HD3 0.31 -0.07 -0.10 -0.04 1.68 1.77 1zmlA1 LYS 157 HE2 0.10 0.21 -0.20 -0.04 2.99 3.06 1zmlA1 LYS 157 HE3 0.20 -0.04 -0.12 -0.04 2.99 3.00 1zmlA1 ALA 158 H 0.18 0.43 0.24 -0.55 8.40 8.70 1zmlA1 ALA 158 HA 0.13 0.10 0.74 -0.75 4.34 4.56 1zmlA1 ALA 158 HB3 0.03 0.02 -0.18 -0.04 1.41 1.24 1zmlA1 LYS 159 H -0.39 0.18 0.12 -0.55 8.42 7.77 1zmlA1 LYS 159 HA -1.14 0.20 0.74 -0.75 4.32 3.36 1zmlA1 LYS 159 HB2 -2.32 -0.03 0.04 -0.04 1.87 -0.48 1zmlA1 LYS 159 HB3 -0.57 -0.01 0.13 -0.04 1.79 1.29 1zmlA1 LYS 159 HG2 -0.43 -0.01 -0.20 -0.04 1.46 0.78 1zmlA1 LYS 159 HG3 -1.09 0.08 -0.06 -0.04 1.46 0.35 1zmlA1 LYS 159 HD2 -0.24 0.01 -0.04 -0.04 1.69 1.38 1zmlA1 LYS 159 HD3 -0.19 0.00 -0.03 -0.04 1.68 1.42 1zmlA1 LYS 159 HE2 -0.08 -0.01 -0.02 -0.04 2.99 2.83 1zmlA1 LYS 159 HE3 -0.00 -0.09 0.00 -0.04 2.99 2.85 1zmlA1 ILE 160 H -0.32 0.61 0.22 -0.55 8.25 8.21 1zmlA1 ILE 160 HA -0.27 0.17 0.79 -0.75 4.18 4.12 1zmlA1 ILE 160 HB -0.14 -0.04 -0.16 -0.04 1.89 1.51 1zmlA1 ILE 160 HG12 0.11 0.11 -0.39 -0.04 1.49 1.28 1zmlA1 ILE 160 HG13 -0.06 -0.04 -0.96 -0.04 1.21 0.12 1zmlA1 ILE 160 HG23 -0.20 0.03 -0.35 -0.04 0.93 0.38 1zmlA1 ILE 160 HD13 0.04 -0.00 -0.36 -0.04 0.88 0.52 1zmlA1 PRO 161 HA -0.16 0.02 0.59 -0.51 4.44 4.38 1zmlA1 PRO 161 HB2 -0.17 0.13 0.07 -0.04 2.28 2.27 1zmlA1 PRO 161 HB3 -0.18 -0.02 0.11 -0.04 2.02 1.89 1zmlA1 PRO 161 HG2 -0.48 0.16 0.04 -0.04 2.03 1.72 1zmlA1 PRO 161 HG3 -0.50 -0.01 0.05 -0.04 2.03 1.53 1zmlA1 PRO 161 HD2 -1.29 0.07 0.08 -0.04 3.68 2.50 1zmlA1 PRO 161 HD3 -0.59 0.14 0.06 -0.04 3.65 3.22 1zmlA1 LEU 162 H -0.08 0.09 0.22 -0.55 8.37 8.05 1zmlA1 LEU 162 HA -0.10 0.18 0.75 -0.75 4.35 4.43 1zmlA1 LEU 162 HB2 -0.02 -0.04 0.17 -0.04 1.64 1.71 1zmlA1 LEU 162 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 1zmlA1 LEU 162 HG -0.06 0.05 0.01 -0.04 1.64 1.60 1zmlA1 LEU 162 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.65 1zmlA1 LEU 162 HD23 0.05 -0.00 0.01 -0.04 0.89 0.91 1zmlA1 VAL 163 H -0.05 0.63 0.24 -0.55 8.24 8.51 1zmlA1 VAL 163 HA -0.04 0.15 0.91 -0.75 4.13 4.39 1zmlA1 VAL 163 HB -0.02 -0.05 -0.04 -0.04 2.12 1.97 1zmlA1 VAL 163 HG13 -0.07 -0.00 -0.22 -0.04 0.97 0.64 1zmlA1 VAL 163 HG23 -0.02 0.03 -0.34 -0.04 0.95 0.58 1zmlA1 THR 164 H -0.02 0.12 0.13 -0.55 8.28 7.96 1zmlA1 THR 164 HA -0.00 0.16 0.45 -0.75 4.39 4.23 1zmlA1 THR 164 HB -0.00 -0.03 0.15 -0.04 4.32 4.39 1zmlA1 THR 164 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1zmlA1 ASN 165 H 0.01 0.21 0.21 -0.55 8.53 8.41 1zmlA1 ASN 165 HA 0.02 0.12 0.44 -0.75 4.76 4.58 1zmlA1 ASN 165 HB2 0.02 -0.05 0.18 -0.04 2.88 2.99 1zmlA1 ASN 165 HB3 0.03 0.00 -0.06 -0.04 2.79 2.72 1zmlA1 ASN 165 HD21 0.04 0.42 -0.06 -0.04 7.03 7.38 1zmlA1 ASN 165 HD22 0.05 0.00 -0.32 -0.04 7.74 7.43 1zmlA1 GLU 166 H 0.01 0.08 -0.09 -0.55 8.60 8.06 1zmlA1 GLU 166 HA 0.03 0.14 0.36 -0.75 4.29 4.06 1zmlA1 GLU 166 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1zmlA1 GLU 166 HB3 0.01 -0.03 0.00 -0.04 1.99 1.93 1zmlA1 GLU 166 HG2 0.01 0.03 -0.08 -0.04 2.34 2.26 1zmlA1 GLU 166 HG3 0.01 0.03 0.03 -0.04 2.34 2.38 1zmlA1 GLU 167 H 0.01 0.01 -0.43 -0.55 8.60 7.64 1zmlA1 GLU 167 HA 0.01 0.10 0.42 -0.75 4.29 4.07 1zmlA1 GLU 167 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.06 1zmlA1 GLU 167 HB3 -0.00 0.09 0.05 -0.04 1.99 2.09 1zmlA1 GLU 167 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1zmlA1 GLU 167 HG3 -0.01 0.05 -0.29 -0.04 2.34 2.05 1zmlA1 CYS 168 H 0.02 0.47 -0.21 -0.55 8.50 8.23 1zmlA1 CYS 168 HA 0.06 0.05 0.31 -0.75 4.58 4.24 1zmlA1 CYS 168 HB2 0.01 0.04 -0.02 -0.04 2.97 2.96 1zmlA1 CYS 168 HB3 0.03 0.09 0.05 -0.04 2.97 3.10 1zmlA1 GLN 169 H 0.06 0.67 -0.15 -0.55 8.47 8.50 1zmlA1 GLN 169 HA 0.14 0.02 0.31 -0.75 4.36 4.08 1zmlA1 GLN 169 HB2 0.07 0.02 0.10 -0.04 2.15 2.29 1zmlA1 GLN 169 HB3 0.05 0.08 0.08 -0.04 2.02 2.20 1zmlA1 GLN 169 HG2 0.06 -0.05 -0.01 -0.04 2.40 2.36 1zmlA1 GLN 169 HG3 0.07 0.02 -0.18 -0.04 2.39 2.25 1zmlA1 GLN 169 HE21 0.17 0.60 0.15 -0.04 6.97 7.84 1zmlA1 GLN 169 HE22 0.13 -0.13 -0.03 -0.04 7.69 7.62 1zmlA1 LYS 170 H 0.04 0.29 -0.53 -0.55 8.42 7.67 1zmlA1 LYS 170 HA 0.03 0.03 0.38 -0.75 4.32 4.01 1zmlA1 LYS 170 HB2 0.01 0.21 0.12 -0.04 1.87 2.16 1zmlA1 LYS 170 HB3 0.00 -0.05 0.03 -0.04 1.79 1.73 1zmlA1 LYS 170 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1zmlA1 LYS 170 HG3 0.02 0.12 0.06 -0.04 1.46 1.62 1zmlA1 LYS 170 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1zmlA1 LYS 170 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1zmlA1 LYS 170 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1zmlA1 LYS 170 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1zmlA1 ARG 171 H 0.03 0.36 -0.38 -0.55 8.46 7.92 1zmlA1 ARG 171 HA -0.13 0.09 0.63 -0.75 4.34 4.18 1zmlA1 ARG 171 HB2 -0.14 0.03 0.03 -0.04 1.90 1.78 1zmlA1 ARG 171 HB3 -0.30 0.26 0.15 -0.04 1.80 1.87 1zmlA1 ARG 171 HG2 -0.02 0.20 0.04 -0.04 1.67 1.85 1zmlA1 ARG 171 HG3 -0.05 -0.14 -0.14 -0.04 1.67 1.30 1zmlA1 ARG 171 HD2 -0.08 0.11 0.04 -0.04 3.22 3.25 1zmlA1 ARG 171 HD3 -0.05 -0.03 -0.31 -0.04 3.22 2.78 1zmlA1 TYR 172 H 0.13 0.35 -0.55 -0.55 8.29 7.67 1zmlA1 TYR 172 HA 0.13 0.11 0.80 -0.75 4.56 4.84 1zmlA1 TYR 172 HB2 0.10 0.04 0.01 -0.04 3.06 3.17 1zmlA1 TYR 172 HB3 0.26 -0.14 0.06 -0.04 2.98 3.11 1zmlA1 TYR 172 HD2 0.01 0.04 -0.12 -0.04 7.15 7.03 1zmlA1 TYR 172 HE2 -0.10 -0.04 -0.10 -0.04 6.85 6.57 1zmlA1 ARG 173 H 0.08 0.21 -0.11 -0.55 8.46 8.09 1zmlA1 ARG 173 HA 0.09 0.16 0.42 -0.75 4.34 4.26 1zmlA1 ARG 173 HB2 0.05 -0.06 0.02 -0.04 1.90 1.87 1zmlA1 ARG 173 HB3 0.04 -0.02 0.07 -0.04 1.80 1.85 1zmlA1 ARG 173 HG2 0.02 0.03 0.05 -0.04 1.67 1.74 1zmlA1 ARG 173 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 1zmlA1 ARG 173 HD2 0.05 0.10 0.04 -0.04 3.22 3.37 1zmlA1 ARG 173 HD3 0.02 0.18 0.14 -0.04 3.22 3.51 1zmlA1 GLY 173 H 0.17 0.04 -0.24 -0.55 8.43 7.85 1zmlA1 GLY 173 HA2 0.01 0.09 0.47 -0.51 4.01 4.07 1zmlA1 GLY 173 HA3 0.02 -0.05 0.26 -0.51 4.01 3.72 1zmlA1 HIS 174 H 0.32 0.44 -0.51 -0.55 8.41 8.11 1zmlA1 HIS 174 HA 0.03 0.19 0.92 -0.75 4.63 5.02 1zmlA1 HIS 174 HB2 0.32 0.06 -0.06 -0.04 3.26 3.54 1zmlA1 HIS 174 HB3 0.15 -0.04 -0.01 -0.04 3.20 3.25 1zmlA1 HIS 174 HD2 -0.54 0.05 -0.02 -0.04 6.97 6.43 1zmlA1 HIS 174 HE1 0.16 -0.01 -0.10 -0.04 7.75 7.76 1zmlA1 LYS 175 H 0.15 0.21 0.06 -0.55 8.42 8.29 1zmlA1 LYS 175 HA 0.11 0.22 0.90 -0.75 4.32 4.79 1zmlA1 LYS 175 HB2 0.04 0.05 -0.07 -0.04 1.87 1.86 1zmlA1 LYS 175 HB3 0.05 -0.01 0.16 -0.04 1.79 1.94 1zmlA1 LYS 175 HG2 0.06 -0.07 -0.30 -0.04 1.46 1.11 1zmlA1 LYS 175 HG3 0.05 0.04 -0.05 -0.04 1.46 1.47 1zmlA1 LYS 175 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 1zmlA1 LYS 175 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1zmlA1 LYS 175 HE2 0.05 -0.06 -0.08 -0.04 2.99 2.86 1zmlA1 LYS 175 HE3 0.04 0.02 -0.04 -0.04 2.99 2.96 1zmlA1 ILE 176 H 0.12 0.25 -0.02 -0.55 8.25 8.05 1zmlA1 ILE 176 HA 0.12 0.06 0.56 -0.75 4.18 4.17 1zmlA1 ILE 176 HB 0.07 -0.01 0.11 -0.04 1.89 2.02 1zmlA1 ILE 176 HG12 0.16 0.09 -0.14 -0.04 1.49 1.56 1zmlA1 ILE 176 HG13 0.10 -0.01 -0.36 -0.04 1.21 0.91 1zmlA1 ILE 176 HG23 0.01 0.01 -0.16 -0.04 0.93 0.76 1zmlA1 ILE 176 HD13 0.01 0.01 -0.23 -0.04 0.88 0.62 1zmlA1 THR 177 H 0.04 0.17 0.13 -0.55 8.28 8.07 1zmlA1 THR 177 HA 0.07 0.19 0.59 -0.75 4.39 4.49 1zmlA1 THR 177 HB -0.03 -0.05 0.17 -0.04 4.32 4.36 1zmlA1 THR 177 HG23 0.01 0.08 -0.02 -0.04 1.22 1.25 1zmlA1 HIS 178 H 0.21 0.18 0.18 -0.55 8.41 8.43 1zmlA1 HIS 178 HA -0.01 0.18 0.55 -0.75 4.63 4.60 1zmlA1 HIS 178 HB2 -0.03 0.04 0.18 -0.04 3.26 3.42 1zmlA1 HIS 178 HB3 -0.02 0.01 0.15 -0.04 3.20 3.31 1zmlA1 HIS 178 HD2 -0.05 0.01 -0.05 -0.04 6.97 6.83 1zmlA1 HIS 178 HE1 -0.02 0.03 0.03 -0.04 7.75 7.74 1zmlA1 LYS 179 H -0.33 -0.00 -0.41 -0.55 8.42 7.12 1zmlA1 LYS 179 HA -0.23 0.19 0.72 -0.75 4.32 4.25 1zmlA1 LYS 179 HB2 -0.34 -0.01 0.05 -0.04 1.87 1.53 1zmlA1 LYS 179 HB3 -0.26 -0.05 0.18 -0.04 1.79 1.62 1zmlA1 LYS 179 HG2 -0.57 0.00 -0.03 -0.04 1.46 0.82 1zmlA1 LYS 179 HG3 -0.80 0.00 0.00 -0.04 1.46 0.62 1zmlA1 LYS 179 HD2 -0.67 0.00 0.03 -0.04 1.69 1.01 1zmlA1 LYS 179 HD3 -0.64 0.00 0.03 -0.04 1.68 1.03 1zmlA1 LYS 179 HE2 -0.19 0.00 0.01 -0.04 2.99 2.78 1zmlA1 LYS 179 HE3 -0.09 0.00 0.02 -0.04 2.99 2.88 1zmlA1 MET 180 H -0.04 0.43 -0.42 -0.55 8.47 7.90 1zmlA1 MET 180 HA 0.02 0.16 1.01 -0.75 4.52 4.96 1zmlA1 MET 180 HB2 0.01 0.09 -0.03 -0.04 2.15 2.19 1zmlA1 MET 180 HB3 0.00 0.01 0.01 -0.04 2.03 2.01 1zmlA1 MET 180 HG2 0.07 0.01 -0.15 -0.04 2.63 2.51 1zmlA1 MET 180 HG3 -0.01 -0.19 -0.23 -0.04 2.56 2.08 1zmlA1 MET 180 HE3 0.13 0.06 -0.18 -0.04 2.10 2.07 1zmlA1 ILE 181 H 0.03 0.71 0.29 -0.55 8.25 8.73 1zmlA1 ILE 181 HA 0.00 0.11 0.73 -0.75 4.18 4.27 1zmlA1 ILE 181 HB 0.02 0.01 -0.19 -0.04 1.89 1.69 1zmlA1 ILE 181 HG12 -0.04 0.09 -0.11 -0.04 1.49 1.39 1zmlA1 ILE 181 HG13 -0.00 -0.00 0.13 -0.04 1.21 1.29 1zmlA1 ILE 181 HG23 0.02 0.01 -0.28 -0.04 0.93 0.64 1zmlA1 ILE 181 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.79 1zmlA1 CYS 182 H -0.01 0.22 0.16 -0.55 8.50 8.33 1zmlA1 CYS 182 HA 0.08 0.32 1.11 -0.75 4.58 5.34 1zmlA1 CYS 182 HB2 -0.02 -0.05 -0.07 -0.04 2.97 2.78 1zmlA1 CYS 182 HB3 -0.04 0.13 -0.05 -0.04 2.97 2.96 1zmlA1 ALA 183 H 0.07 0.52 0.19 -0.55 8.40 8.64 1zmlA1 ALA 183 HA -0.09 0.09 0.73 -0.75 4.34 4.31 1zmlA1 ALA 183 HB3 -0.18 0.02 -0.25 -0.04 1.41 0.96 1zmlA1 GLY 184 H -0.17 0.54 0.18 -0.55 8.43 8.43 1zmlA1 GLY 184 HA2 -0.10 0.12 0.37 -0.51 4.01 3.90 1zmlA1 GLY 184 HA3 -0.03 0.01 0.45 -0.51 4.01 3.93 1zmlA1 TYR 184 H 0.14 0.23 0.16 -0.55 8.29 8.28 1zmlA1 TYR 184 HA -0.03 0.18 0.90 -0.75 4.56 4.85 1zmlA1 TYR 184 HB2 -0.03 0.13 0.14 -0.04 3.06 3.26 1zmlA1 TYR 184 HB3 -0.03 -0.08 0.08 -0.04 2.98 2.91 1zmlA1 TYR 184 HD2 -0.04 -0.03 0.05 -0.04 7.15 7.09 1zmlA1 TYR 184 HE2 -0.07 0.06 0.03 -0.04 6.85 6.82 1zmlA1 ARG 185 H 0.07 0.22 0.16 -0.55 8.46 8.35 1zmlA1 ARG 185 HA 0.01 0.07 0.36 -0.75 4.34 4.03 1zmlA1 ARG 185 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 1zmlA1 ARG 185 HB3 0.03 0.03 0.06 -0.04 1.80 1.87 1zmlA1 ARG 185 HG2 -0.00 0.01 0.11 -0.04 1.67 1.74 1zmlA1 ARG 185 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1zmlA1 ARG 185 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1zmlA1 ARG 185 HD3 0.01 0.01 -0.10 -0.04 3.22 3.09 1zmlA1 GLU 186 H 0.08 0.05 -0.33 -0.55 8.60 7.86 1zmlA1 GLU 186 HA 0.01 0.14 0.74 -0.75 4.29 4.42 1zmlA1 GLU 186 HB2 -0.01 0.03 0.13 -0.04 2.09 2.19 1zmlA1 GLU 186 HB3 0.01 -0.05 0.02 -0.04 1.99 1.94 1zmlA1 GLU 186 HG2 -0.03 0.26 -0.23 -0.04 2.34 2.30 1zmlA1 GLU 186 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.24 1zmlA1 GLY 187 H 0.09 0.57 -0.33 -0.55 8.43 8.21 1zmlA1 GLY 187 HA2 0.07 -0.01 0.16 -0.51 4.01 3.73 1zmlA1 GLY 187 HA3 0.03 0.20 0.04 -0.51 4.01 3.76 1zmlA1 GLY 188 H 0.01 0.57 0.17 -0.55 8.43 8.63 1zmlA1 GLY 188 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.86 1zmlA1 GLY 188 HA3 -0.07 0.16 0.71 -0.51 4.01 4.31 1zmlA1 LYS 188 H 0.07 0.15 -0.41 -0.55 8.42 7.68 1zmlA1 LYS 188 HA 0.03 0.43 0.77 -0.75 4.32 4.79 1zmlA1 LYS 188 HB2 0.24 -0.11 0.02 -0.04 1.87 1.98 1zmlA1 LYS 188 HB3 0.09 0.01 -0.11 -0.04 1.79 1.73 1zmlA1 LYS 188 HG2 -0.03 0.27 0.01 -0.04 1.46 1.66 1zmlA1 LYS 188 HG3 -0.16 -0.12 -0.27 -0.04 1.46 0.87 1zmlA1 LYS 188 HD2 -0.19 -0.05 0.02 -0.04 1.69 1.43 1zmlA1 LYS 188 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1zmlA1 LYS 188 HE2 -0.05 0.29 0.12 -0.04 2.99 3.31 1zmlA1 LYS 188 HE3 -0.16 -0.07 0.02 -0.04 2.99 2.74 1zmlA1 ASP 189 H 0.04 0.56 0.15 -0.55 8.40 8.60 1zmlA1 ASP 189 HA 0.07 0.05 0.38 -0.75 4.63 4.37 1zmlA1 ASP 189 HB2 0.05 0.24 -0.07 -0.04 2.71 2.89 1zmlA1 ASP 189 HB3 0.04 -0.10 -0.22 -0.04 2.70 2.37 1zmlA1 ALA 190 H 0.05 0.08 0.08 -0.55 8.40 8.07 1zmlA1 ALA 190 HA 0.03 0.17 0.46 -0.75 4.34 4.25 1zmlA1 ALA 190 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.35 1zmlA1 CYS 191 H 0.03 0.30 0.08 -0.55 8.50 8.37 1zmlA1 CYS 191 HA 0.01 0.12 0.39 -0.75 4.58 4.35 1zmlA1 CYS 191 HB2 0.06 0.07 -0.59 -0.04 2.97 2.47 1zmlA1 CYS 191 HB3 0.12 0.25 -0.31 -0.04 2.97 2.98 1zmlA1 LYS 192 H -0.09 0.19 0.02 -0.55 8.42 7.99 1zmlA1 LYS 192 HA -0.12 -0.04 0.36 -0.75 4.32 3.76 1zmlA1 LYS 192 HB2 -0.30 0.04 0.13 -0.04 1.87 1.70 1zmlA1 LYS 192 HB3 -1.15 0.01 0.11 -0.04 1.79 0.72 1zmlA1 LYS 192 HG2 -0.53 0.05 -0.18 -0.04 1.46 0.75 1zmlA1 LYS 192 HG3 -0.21 -0.03 0.05 -0.04 1.46 1.22 1zmlA1 LYS 192 HD2 -0.19 -0.01 0.04 -0.04 1.69 1.48 1zmlA1 LYS 192 HD3 -0.45 0.04 0.01 -0.04 1.68 1.23 1zmlA1 LYS 192 HE2 -0.11 0.04 -0.00 -0.04 2.99 2.88 1zmlA1 LYS 192 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.88 1zmlA1 GLY 193 H -0.02 0.06 0.23 -0.55 8.43 8.16 1zmlA1 GLY 193 HA2 0.14 0.20 0.36 -0.51 4.01 4.20 1zmlA1 GLY 193 HA3 0.14 0.20 0.88 -0.51 4.01 4.72 1zmlA1 ASP 194 H 0.06 0.41 0.09 -0.55 8.40 8.42 1zmlA1 ASP 194 HA 0.16 0.12 0.79 -0.75 4.63 4.95 1zmlA1 ASP 194 HB2 0.04 -0.05 0.06 -0.04 2.71 2.72 1zmlA1 ASP 194 HB3 0.05 0.06 0.08 -0.04 2.70 2.85 1zmlA1 SER 195 H 0.07 -0.08 -0.07 -0.55 8.46 7.84 1zmlA1 SER 195 HA 0.08 0.11 0.28 -0.75 4.49 4.21 1zmlA1 SER 195 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 1zmlA1 SER 195 HB3 0.11 0.04 0.05 -0.04 3.93 4.09 1zmlA1 GLY 196 H 0.05 0.53 0.26 -0.55 8.43 8.72 1zmlA1 GLY 196 HA2 0.02 -0.18 0.42 -0.51 4.01 3.77 1zmlA1 GLY 196 HA3 0.00 0.29 0.61 -0.51 4.01 4.41 1zmlA1 GLY 197 H 0.09 0.43 -0.66 -0.55 8.43 7.75 1zmlA1 GLY 197 HA2 0.13 -0.00 0.44 -0.51 4.01 4.06 1zmlA1 GLY 197 HA3 0.09 0.21 0.45 -0.51 4.01 4.25 1zmlA1 PRO 198 HA 0.10 0.20 0.75 -0.51 4.44 4.99 1zmlA1 PRO 198 HB2 0.20 -0.06 -0.03 -0.04 2.28 2.35 1zmlA1 PRO 198 HB3 0.16 0.04 0.04 -0.04 2.02 2.23 1zmlA1 PRO 198 HG2 0.30 -0.03 0.08 -0.04 2.03 2.34 1zmlA1 PRO 198 HG3 0.30 0.16 -0.03 -0.04 2.03 2.42 1zmlA1 PRO 198 HD2 0.03 0.09 0.29 -0.04 3.68 4.05 1zmlA1 PRO 198 HD3 0.13 0.14 0.30 -0.04 3.65 4.18 1zmlA1 LEU 198 H 0.03 0.69 0.27 -0.55 8.37 8.81 1zmlA1 LEU 198 HA -0.07 0.27 0.92 -0.75 4.35 4.72 1zmlA1 LEU 198 HB2 -0.27 -0.03 -0.17 -0.04 1.64 1.13 1zmlA1 LEU 198 HB3 -0.12 -0.35 0.27 -0.04 1.64 1.39 1zmlA1 LEU 198 HG -0.20 -0.03 -0.08 -0.04 1.64 1.29 1zmlA1 LEU 198 HD13 -0.35 0.10 -0.19 -0.04 0.93 0.45 1zmlA1 LEU 198 HD23 -0.64 -0.01 -0.22 -0.04 0.89 -0.03 1zmlA1 SER 198 H 0.08 0.26 -0.12 -0.55 8.46 8.13 1zmlA1 SER 198 HA 0.12 0.11 0.53 -0.75 4.49 4.50 1zmlA1 SER 198 HB2 0.26 -0.00 0.08 -0.04 3.95 4.25 1zmlA1 SER 198 HB3 0.45 -0.01 -0.00 -0.04 3.93 4.32 1zmlA1 CYS 201 H 0.26 0.69 0.49 -0.55 8.50 9.39 1zmlA1 CYS 201 HA 0.39 0.22 0.95 -0.75 4.58 5.39 1zmlA1 CYS 201 HB2 -0.39 -0.03 0.07 -0.04 2.97 2.58 1zmlA1 CYS 201 HB3 -0.11 0.02 -0.15 -0.04 2.97 2.69 1zmlA1 LYS 202 H 0.05 0.45 0.11 -0.55 8.42 8.47 1zmlA1 LYS 202 HA -0.40 0.12 0.62 -0.75 4.32 3.90 1zmlA1 LYS 202 HB2 -0.83 0.11 0.16 -0.04 1.87 1.26 1zmlA1 LYS 202 HB3 -0.24 0.03 0.11 -0.04 1.79 1.65 1zmlA1 LYS 202 HG2 -0.43 -0.25 -0.15 -0.04 1.46 0.58 1zmlA1 LYS 202 HG3 -1.29 0.02 -0.29 -0.04 1.46 -0.14 1zmlA1 LYS 202 HD2 -1.12 0.06 -0.07 -0.04 1.69 0.52 1zmlA1 LYS 202 HD3 -0.31 -0.01 -0.04 -0.04 1.68 1.27 1zmlA1 LYS 202 HE2 -0.24 -0.11 -0.05 -0.04 2.99 2.55 1zmlA1 LYS 202 HE3 -0.45 0.08 -0.13 -0.04 2.99 2.45 1zmlA1 HIS 202 H 0.08 0.70 0.18 -0.55 8.41 8.83 1zmlA1 HIS 202 HA 0.04 0.14 0.96 -0.75 4.63 5.01 1zmlA1 HIS 202 HB2 0.27 0.03 -0.11 -0.04 3.26 3.40 1zmlA1 HIS 202 HB3 0.31 0.09 0.13 -0.04 3.20 3.68 1zmlA1 HIS 202 HD2 -0.11 0.02 -0.08 -0.04 6.97 6.75 1zmlA1 HIS 202 HE1 -0.09 -0.03 -0.05 -0.04 7.75 7.54 1zmlA1 ASN 202 H -0.06 0.18 0.05 -0.55 8.53 8.15 1zmlA1 ASN 202 HA -0.12 0.04 0.33 -0.75 4.76 4.25 1zmlA1 ASN 202 HB2 -0.68 0.34 -0.04 -0.04 2.88 2.46 1zmlA1 ASN 202 HB3 -0.22 0.00 0.32 -0.04 2.79 2.85 1zmlA1 ASN 202 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.92 1zmlA1 ASN 202 HD22 -0.21 0.02 -0.01 -0.04 7.74 7.50 1zmlA1 GLU 202 H -0.15 0.05 -0.10 -0.55 8.60 7.85 1zmlA1 GLU 202 HA -0.16 0.01 0.26 -0.75 4.29 3.64 1zmlA1 GLU 202 HB2 -0.08 0.35 -0.16 -0.04 2.09 2.16 1zmlA1 GLU 202 HB3 -0.07 0.01 0.13 -0.04 1.99 2.02 1zmlA1 GLU 202 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 1zmlA1 GLU 202 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.29 1zmlA1 VAL 202 H -0.14 0.13 -0.73 -0.55 8.24 6.96 1zmlA1 VAL 202 HA -0.10 0.19 0.96 -0.75 4.13 4.42 1zmlA1 VAL 202 HB 0.03 0.07 0.02 -0.04 2.12 2.20 1zmlA1 VAL 202 HG13 -0.19 0.03 -0.08 -0.04 0.97 0.69 1zmlA1 VAL 202 HG23 -0.05 0.04 -0.18 -0.04 0.95 0.72 1zmlA1 TRP 203 H 0.07 0.17 0.12 -0.55 7.97 7.78 1zmlA1 TRP 203 HA 0.00 0.09 0.47 -0.75 4.62 4.44 1zmlA1 TRP 203 HB2 -0.27 -0.00 0.15 -0.04 3.23 3.08 1zmlA1 TRP 203 HB3 -0.50 0.00 -0.05 -0.04 3.23 2.65 1zmlA1 TRP 203 HD1 0.13 0.03 0.02 -0.04 7.22 7.36 1zmlA1 TRP 203 HE1 0.03 0.02 -0.03 -0.04 10.20 10.18 1zmlA1 TRP 203 HE3 0.20 -0.04 -0.25 -0.04 7.59 7.45 1zmlA1 TRP 203 HZ2 -0.07 -0.01 -0.04 -0.04 7.44 7.27 1zmlA1 TRP 203 HZ3 0.47 0.13 -0.24 -0.04 7.13 7.45 1zmlA1 TRP 203 HH2 0.24 0.01 -0.06 -0.04 7.19 7.33 1zmlA1 HIS 204 H 0.23 0.84 0.45 -0.55 8.41 9.39 1zmlA1 HIS 204 HA -0.04 0.35 0.97 -0.75 4.63 5.16 1zmlA1 HIS 204 HB2 0.02 0.08 0.08 -0.04 3.26 3.40 1zmlA1 HIS 204 HB3 -0.02 -0.06 -0.17 -0.04 3.20 2.92 1zmlA1 HIS 204 HD2 0.08 0.09 -0.48 -0.04 6.97 6.61 1zmlA1 HIS 204 HE1 0.12 0.05 -0.03 -0.04 7.75 7.85 1zmlA1 LEU 209 H -0.03 0.60 0.13 -0.55 8.37 8.53 1zmlA1 LEU 209 HA -0.07 0.04 0.55 -0.75 4.35 4.11 1zmlA1 LEU 209 HB2 -0.14 0.05 -0.05 -0.04 1.64 1.46 1zmlA1 LEU 209 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 1zmlA1 LEU 209 HG 0.02 -0.05 -0.21 -0.04 1.64 1.37 1zmlA1 LEU 209 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1zmlA1 LEU 209 HD23 0.04 0.01 -0.08 -0.04 0.89 0.81 1zmlA1 VAL 210 H -0.09 0.51 0.20 -0.55 8.24 8.31 1zmlA1 VAL 210 HA -0.10 0.02 0.57 -0.75 4.13 3.86 1zmlA1 VAL 210 HB -0.22 0.21 0.13 -0.04 2.12 2.20 1zmlA1 VAL 210 HG13 -0.15 -0.03 -0.14 -0.04 0.97 0.61 1zmlA1 VAL 210 HG23 -0.86 0.00 -0.06 -0.04 0.95 -0.01 1zmlA1 GLY 211 H -0.06 0.24 0.16 -0.55 8.43 8.24 1zmlA1 GLY 211 HA2 0.05 0.32 0.90 -0.51 4.01 4.77 1zmlA1 GLY 211 HA3 0.00 0.01 0.21 -0.51 4.01 3.72 1zmlA1 ILE 212 H 0.14 0.25 0.23 -0.55 8.25 8.31 1zmlA1 ILE 212 HA 0.13 0.36 0.89 -0.75 4.18 4.81 1zmlA1 ILE 212 HB 0.06 -0.10 0.11 -0.04 1.89 1.91 1zmlA1 ILE 212 HG12 0.08 0.13 -0.20 -0.04 1.49 1.46 1zmlA1 ILE 212 HG13 0.07 -0.12 -0.42 -0.04 1.21 0.70 1zmlA1 ILE 212 HG23 0.07 0.08 -0.29 -0.04 0.93 0.75 1zmlA1 ILE 212 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1zmlA1 THR 213 H 0.18 0.83 0.08 -0.55 8.28 8.82 1zmlA1 THR 213 HA -0.30 0.01 0.35 -0.75 4.39 3.69 1zmlA1 THR 213 HB 0.07 -0.09 0.08 -0.04 4.32 4.34 1zmlA1 THR 213 HG23 -0.09 -0.03 -0.28 -0.04 1.22 0.78 1zmlA1 SER 214 H -0.37 0.38 0.43 -0.55 8.46 8.35 1zmlA1 SER 214 HA 0.17 0.08 1.09 -0.75 4.49 5.08 1zmlA1 SER 214 HB2 0.06 0.04 0.06 -0.04 3.95 4.06 1zmlA1 SER 214 HB3 -0.01 0.13 0.05 -0.04 3.93 4.06 1zmlA1 TRP 215 H -0.40 0.58 0.37 -0.55 7.97 7.97 1zmlA1 TRP 215 HA -0.20 0.07 0.35 -0.75 4.62 4.10 1zmlA1 TRP 215 HB2 -0.20 -0.03 0.19 -0.04 3.23 3.16 1zmlA1 TRP 215 HB3 -0.23 0.12 -0.04 -0.04 3.23 3.04 1zmlA1 TRP 215 HD1 -0.14 -0.08 -0.40 -0.04 7.22 6.57 1zmlA1 TRP 215 HE1 -0.15 0.03 -0.17 -0.04 10.20 9.87 1zmlA1 TRP 215 HE3 -0.28 0.04 -0.08 -0.04 7.59 7.23 1zmlA1 TRP 215 HZ2 -0.29 0.03 -0.12 -0.04 7.44 7.02 1zmlA1 TRP 215 HZ3 -0.85 0.02 -0.15 -0.04 7.13 6.12 1zmlA1 TRP 215 HH2 -1.00 0.02 -0.12 -0.04 7.19 6.05 1zmlA1 GLY 216 H 0.29 0.35 0.23 -0.55 8.43 8.75 1zmlA1 GLY 216 HA2 -0.53 0.10 0.31 -0.51 4.01 3.38 1zmlA1 GLY 216 HA3 -0.18 0.12 0.39 -0.51 4.01 3.84 1zmlA1 GLU 217 H 0.19 0.29 0.02 -0.55 8.60 8.55 1zmlA1 GLU 217 HA 0.16 0.10 0.93 -0.75 4.29 4.73 1zmlA1 GLU 217 HB2 0.33 -0.01 0.00 -0.04 2.09 2.38 1zmlA1 GLU 217 HB3 0.11 0.06 0.14 -0.04 1.99 2.27 1zmlA1 GLU 217 HG2 0.08 0.03 -0.02 -0.04 2.34 2.40 1zmlA1 GLU 217 HG3 0.06 -0.02 -0.20 -0.04 2.34 2.14 1zmlA1 GLY 218 H 0.06 0.12 0.09 -0.55 8.43 8.16 1zmlA1 GLY 218 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1zmlA1 GLY 218 HA3 0.04 0.08 0.47 -0.51 4.01 4.09 1zmlA1 CYS 219 H 0.03 0.18 0.09 -0.55 8.50 8.25 1zmlA1 CYS 219 HA 0.02 0.23 0.72 -0.75 4.58 4.79 1zmlA1 CYS 219 HB2 0.05 -0.13 -0.08 -0.04 2.97 2.77 1zmlA1 CYS 219 HB3 0.04 0.12 -0.25 -0.04 2.97 2.84 1zmlA1 ALA 220 H 0.02 0.23 -0.05 -0.55 8.40 8.06 1zmlA1 ALA 220 HA 0.03 0.09 0.11 -0.75 4.34 3.83 1zmlA1 ALA 220 HB3 0.02 -0.00 -0.25 -0.04 1.41 1.14 1zmlA1 GLN 221 H 0.02 0.06 -0.47 -0.55 8.47 7.53 1zmlA1 GLN 221 HA 0.01 0.06 0.44 -0.75 4.36 4.11 1zmlA1 GLN 221 HB2 -0.01 0.10 -0.07 -0.04 2.15 2.13 1zmlA1 GLN 221 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 1zmlA1 GLN 221 HG2 0.01 0.01 -0.04 -0.04 2.40 2.35 1zmlA1 GLN 221 HG3 0.02 -0.08 -0.05 -0.04 2.39 2.23 1zmlA1 GLN 221 HE21 0.02 -0.05 -0.14 -0.04 6.97 6.76 1zmlA1 GLN 221 HE22 0.02 0.40 -0.20 -0.04 7.69 7.88 1zmlA1 ARG 222 H -0.00 0.07 0.09 -0.55 8.46 8.06 1zmlA1 ARG 222 HA 0.01 0.00 0.09 -0.75 4.34 3.68 1zmlA1 ARG 222 HB2 -0.00 0.07 0.06 -0.04 1.90 1.99 1zmlA1 ARG 222 HB3 -0.01 -0.07 0.13 -0.04 1.80 1.81 1zmlA1 ARG 222 HG2 -0.02 0.00 -0.29 -0.04 1.67 1.32 1zmlA1 ARG 222 HG3 -0.01 0.17 0.05 -0.04 1.67 1.84 1zmlA1 ARG 222 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1zmlA1 ARG 222 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1zmlA1 GLU 223 H -0.01 0.43 0.19 -0.55 8.60 8.67 1zmlA1 GLU 223 HA -0.04 -0.06 0.33 -0.75 4.29 3.76 1zmlA1 GLU 223 HB2 -0.05 0.15 -0.14 -0.04 2.09 2.01 1zmlA1 GLU 223 HB3 -0.06 -0.02 0.20 -0.04 1.99 2.06 1zmlA1 GLU 223 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 1zmlA1 GLU 223 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.23 1zmlA1 ARG 224 H -0.03 0.20 -0.45 -0.55 8.46 7.62 1zmlA1 ARG 224 HA -0.24 0.18 0.68 -0.75 4.34 4.20 1zmlA1 ARG 224 HB2 -0.03 -0.01 -0.11 -0.04 1.90 1.71 1zmlA1 ARG 224 HB3 -0.02 -0.09 0.06 -0.04 1.80 1.71 1zmlA1 ARG 224 HG2 -0.11 0.20 -0.49 -0.04 1.67 1.23 1zmlA1 ARG 224 HG3 -0.06 -0.11 -0.10 -0.04 1.67 1.37 1zmlA1 ARG 224 HD2 -0.34 -0.16 0.07 -0.04 3.22 2.74 1zmlA1 ARG 224 HD3 -0.46 0.29 0.21 -0.04 3.22 3.22 1zmlA1 PRO 225 HA 0.01 0.03 0.33 -0.51 4.44 4.30 1zmlA1 PRO 225 HB2 0.02 0.03 -0.19 -0.04 2.28 2.10 1zmlA1 PRO 225 HB3 -0.01 -0.05 -0.28 -0.04 2.02 1.64 1zmlA1 PRO 225 HG2 0.04 0.02 -0.13 -0.04 2.03 1.91 1zmlA1 PRO 225 HG3 -0.01 -0.00 -0.21 -0.04 2.03 1.77 1zmlA1 PRO 225 HD2 0.14 0.13 -0.02 -0.04 3.68 3.89 1zmlA1 PRO 225 HD3 -0.08 0.21 -0.39 -0.04 3.65 3.36 1zmlA1 GLY 226 H 0.03 0.48 0.31 -0.55 8.43 8.70 1zmlA1 GLY 226 HA2 -0.24 0.10 0.60 -0.51 4.01 3.96 1zmlA1 GLY 226 HA3 -0.10 -0.04 0.39 -0.51 4.01 3.75 1zmlA1 VAL 227 H -0.73 0.72 0.43 -0.55 8.24 8.12 1zmlA1 VAL 227 HA -0.35 0.17 0.96 -0.75 4.13 4.16 1zmlA1 VAL 227 HB -2.02 -0.09 0.02 -0.04 2.12 -0.01 1zmlA1 VAL 227 HG13 -0.45 -0.01 -0.16 -0.04 0.97 0.31 1zmlA1 VAL 227 HG23 -1.60 0.02 -0.18 -0.04 0.95 -0.84 1zmlA1 TYR 228 H 0.04 0.81 0.35 -0.55 8.29 8.93 1zmlA1 TYR 228 HA -0.07 0.16 1.09 -0.75 4.56 4.98 1zmlA1 TYR 228 HB2 -0.06 0.08 -0.09 -0.04 3.06 2.94 1zmlA1 TYR 228 HB3 -0.04 -0.13 -0.14 -0.04 2.98 2.64 1zmlA1 TYR 228 HD2 -0.08 0.08 -0.44 -0.04 7.15 6.66 1zmlA1 TYR 228 HE2 -0.08 0.06 -0.17 -0.04 6.85 6.62 1zmlA1 THR 229 H 0.10 0.52 0.31 -0.55 8.28 8.67 1zmlA1 THR 229 HA 0.06 0.09 0.59 -0.75 4.39 4.38 1zmlA1 THR 229 HB 0.02 -0.09 0.17 -0.04 4.32 4.38 1zmlA1 THR 229 HG23 -0.12 -0.01 -0.23 -0.04 1.22 0.82 1zmlA1 ASN 230 H 0.10 0.65 0.18 -0.55 8.53 8.91 1zmlA1 ASN 230 HA 0.06 0.18 0.53 -0.75 4.76 4.78 1zmlA1 ASN 230 HB2 0.02 -0.01 -0.54 -0.04 2.88 2.31 1zmlA1 ASN 230 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 1zmlA1 ASN 230 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 1zmlA1 ASN 230 HD22 0.00 0.52 0.17 -0.04 7.74 8.40 1zmlA1 VAL 231 H 0.09 0.57 0.22 -0.55 8.24 8.56 1zmlA1 VAL 231 HA 0.25 -0.04 0.15 -0.75 4.13 3.74 1zmlA1 VAL 231 HB 0.07 0.22 0.04 -0.04 2.12 2.41 1zmlA1 VAL 231 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.88 1zmlA1 VAL 231 HG23 0.07 0.01 -0.24 -0.04 0.95 0.76 1zmlA1 VAL 232 H 0.07 0.22 -0.17 -0.55 8.24 7.82 1zmlA1 VAL 232 HA 0.08 0.09 0.27 -0.75 4.13 3.82 1zmlA1 VAL 232 HB 0.06 0.05 -0.01 -0.04 2.12 2.17 1zmlA1 VAL 232 HG13 0.03 0.01 -0.15 -0.04 0.97 0.82 1zmlA1 VAL 232 HG23 0.03 0.01 -0.31 -0.04 0.95 0.64 1zmlA1 GLU 233 H 0.01 0.46 -0.37 -0.55 8.60 8.16 1zmlA1 GLU 233 HA -0.09 0.03 0.46 -0.75 4.29 3.94 1zmlA1 GLU 233 HB2 -0.27 0.27 0.14 -0.04 2.09 2.18 1zmlA1 GLU 233 HB3 -0.50 -0.09 0.13 -0.04 1.99 1.49 1zmlA1 GLU 233 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1zmlA1 GLU 233 HG3 -0.16 0.04 0.02 -0.04 2.34 2.19 1zmlA1 TYR 234 H 0.14 0.81 -0.38 -0.55 8.29 8.32 1zmlA1 TYR 234 HA 0.17 0.13 0.98 -0.75 4.56 5.09 1zmlA1 TYR 234 HB2 0.12 0.15 0.01 -0.04 3.06 3.30 1zmlA1 TYR 234 HB3 0.27 -0.10 0.11 -0.04 2.98 3.22 1zmlA1 TYR 234 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.98 1zmlA1 TYR 234 HE2 -0.19 0.02 -0.03 -0.04 6.85 6.61 1zmlA1 VAL 235 H 0.12 0.43 -0.03 -0.55 8.24 8.21 1zmlA1 VAL 235 HA 0.14 0.08 0.38 -0.75 4.13 3.97 1zmlA1 VAL 235 HB 0.06 -0.01 0.06 -0.04 2.12 2.19 1zmlA1 VAL 235 HG13 0.09 0.07 0.07 -0.04 0.97 1.16 1zmlA1 VAL 235 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 1zmlA1 ASP 236 H 0.11 0.15 -0.21 -0.55 8.40 7.90 1zmlA1 ASP 236 HA 0.05 0.10 0.45 -0.75 4.63 4.47 1zmlA1 ASP 236 HB2 0.11 0.00 0.06 -0.04 2.71 2.84 1zmlA1 ASP 236 HB3 0.08 0.05 -0.03 -0.04 2.70 2.76 1zmlA1 TRP 237 H 0.35 0.08 -0.23 -0.55 7.97 7.62 1zmlA1 TRP 237 HA 0.02 0.05 0.36 -0.75 4.62 4.30 1zmlA1 TRP 237 HB2 0.21 -0.01 0.11 -0.04 3.23 3.49 1zmlA1 TRP 237 HB3 0.26 0.12 0.13 -0.04 3.23 3.70 1zmlA1 TRP 237 HD1 -0.17 0.01 0.01 -0.04 7.22 7.03 1zmlA1 TRP 237 HE1 -0.39 -0.04 -0.01 -0.04 10.20 9.72 1zmlA1 TRP 237 HE3 0.09 0.07 -0.18 -0.04 7.59 7.52 1zmlA1 TRP 237 HZ2 -0.05 0.02 -0.39 -0.04 7.44 6.98 1zmlA1 TRP 237 HZ3 -0.01 0.02 -0.23 -0.04 7.13 6.88 1zmlA1 TRP 237 HH2 0.00 0.06 -0.22 -0.04 7.19 6.99 1zmlA1 ILE 238 H 0.33 0.71 -0.11 -0.55 8.25 8.63 1zmlA1 ILE 238 HA -0.37 0.01 0.31 -0.75 4.18 3.37 1zmlA1 ILE 238 HB 0.08 0.06 0.10 -0.04 1.89 2.09 1zmlA1 ILE 238 HG12 0.31 -0.04 -0.06 -0.04 1.49 1.67 1zmlA1 ILE 238 HG13 0.54 0.10 -0.01 -0.04 1.21 1.80 1zmlA1 ILE 238 HG23 -0.13 -0.01 -0.19 -0.04 0.93 0.57 1zmlA1 ILE 238 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.89 1zmlA1 LEU 239 H -0.05 0.52 -0.20 -0.55 8.37 8.10 1zmlA1 LEU 239 HA -0.17 -0.01 0.38 -0.75 4.35 3.79 1zmlA1 LEU 239 HB2 -0.04 -0.01 0.13 -0.04 1.64 1.68 1zmlA1 LEU 239 HB3 -0.05 0.11 0.22 -0.04 1.64 1.88 1zmlA1 LEU 239 HG -0.07 0.04 -0.27 -0.04 1.64 1.29 1zmlA1 LEU 239 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.82 1zmlA1 LEU 239 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1zmlA1 GLU 240 H -0.15 0.59 -0.09 -0.55 8.60 8.39 1zmlA1 GLU 240 HA -0.14 0.00 0.37 -0.75 4.29 3.76 1zmlA1 GLU 240 HB2 -0.09 -0.04 0.11 -0.04 2.09 2.02 1zmlA1 GLU 240 HB3 -0.25 0.07 0.15 -0.04 1.99 1.92 1zmlA1 GLU 240 HG2 -0.17 0.07 -0.22 -0.04 2.34 1.97 1zmlA1 GLU 240 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.21 1zmlA1 LYS 241 H -0.60 0.51 -0.18 -0.55 8.42 7.59 1zmlA1 LYS 241 HA -0.37 0.11 0.52 -0.75 4.32 3.82 1zmlA1 LYS 241 HB2 -1.08 0.04 0.03 -0.04 1.87 0.82 1zmlA1 LYS 241 HB3 -0.63 -0.06 -0.04 -0.04 1.79 1.02 1zmlA1 LYS 241 HG2 -1.32 0.08 -0.00 -0.04 1.46 0.17 1zmlA1 LYS 241 HG3 -1.62 -0.09 -0.10 -0.04 1.46 -0.39 1zmlA1 LYS 241 HD2 -0.28 -0.01 -0.03 -0.04 1.69 1.33 1zmlA1 LYS 241 HD3 -0.34 0.08 -0.11 -0.04 1.68 1.28 1zmlA1 LYS 241 HE2 -0.22 -0.03 -0.05 -0.04 2.99 2.65 1zmlA1 LYS 241 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.84 1zmlA1 THR 242 H -0.55 0.51 -0.15 -0.55 8.28 7.54 1zmlA1 THR 242 HA -1.23 0.11 0.63 -0.75 4.39 3.15 1zmlA1 THR 242 HB -1.21 -0.12 0.04 -0.04 4.32 2.98 1zmlA1 THR 242 HG23 -1.38 0.00 -0.07 -0.04 1.22 -0.27 1zmlA1 GLN 243 H -0.25 0.42 -0.27 -0.55 8.47 7.83 1zmlA1 GLN 243 HA -0.05 -0.00 0.72 -0.75 4.36 4.27 1zmlA1 GLN 243 HB2 -0.12 0.28 0.16 -0.04 2.15 2.44 1zmlA1 GLN 243 HB3 -0.06 -0.07 0.01 -0.04 2.02 1.86 1zmlA1 GLN 243 HG2 -0.04 -0.06 0.01 -0.04 2.40 2.28 1zmlA1 GLN 243 HG3 -0.08 -0.01 -0.02 -0.04 2.39 2.23 1zmlA1 GLN 243 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.85 1zmlA1 GLN 243 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1zmlA1 ALA 244 H 0.04 0.15 0.05 -0.55 8.40 8.09 1zmlA1 ALA 244 HA 0.03 0.13 0.11 -0.75 4.34 3.86 1zmlA1 ALA 244 HB3 0.05 0.00 0.06 -0.04 1.41 1.48