============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 13 1.000 -44.194 4.293 7.885 -99.200 -91.000 TYR 22 0.840 -52.733 1.865 16.929 -99.200 -91.000 PHE 25 1.000 -47.774 -2.218 19.780 -99.200 -91.000 PHE 39 1.000 -38.492 -6.106 19.873 -99.200 -91.000 TYR 43 0.840 -33.678 -13.098 15.117 -99.200 -91.000 PHE 46 1.000 -38.902 -15.595 9.202 -99.200 -91.000 PHE 47 1.000 -33.823 -17.332 11.335 -99.200 -91.000 TYR 55 0.840 -27.487 -10.841 16.994 -99.200 -91.000 HIS 57 0.900 -31.406 -9.103 27.488 -99.200 -91.000 PHE 58 1.000 -25.866 -9.252 22.766 -99.200 -91.000 PHE 60 1.000 -36.357 -4.345 24.912 -99.200 -91.000 PHE 63 1.000 -36.148 -2.573 16.823 -99.200 -91.000 HIS 72 0.900 -41.969 3.753 23.520 -99.200 -91.000 PHE 73 1.000 -47.216 1.981 15.897 -99.200 -91.000 PHE 76 1.000 -42.910 -1.624 15.105 -99.200 -91.000 HIS 89 0.900 -24.288 10.431 7.394 -99.200 -91.000 TRP 94 1.040 -31.635 1.313 14.912 -99.200 -91.000 TRP6 94 1.020 -32.183 -0.941 14.737 -99.200 -91.000 PHE 96 1.000 -20.579 3.205 17.897 -99.200 -91.000 TYR 99 0.840 -22.005 -4.970 15.592 -99.200 -91.000 TYR 120 0.840 -17.873 -18.563 14.655 -99.200 -91.000 HIS 126 0.900 -29.745 -26.902 14.063 -99.200 -91.000 TYR 128 0.840 -22.869 -28.396 5.944 -99.200 -91.000 HIS 139 0.900 -15.838 -11.943 9.969 -99.200 -91.000 PHE 143 1.000 -15.663 -3.688 13.157 -99.200 -91.000 PHE 144 1.000 -10.672 -3.131 18.595 -99.200 -91.000 PHE 160 1.000 -19.401 1.245 13.853 -99.200 -91.000 PHE 177 1.000 -22.283 -12.551 9.295 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2julA8 PRO 76 HA -0.04 0.08 0.16 -0.51 4.44 4.12 2julA8 PRO 76 HB2 -0.02 -0.17 0.18 -0.04 2.28 2.22 2julA8 PRO 76 HB3 -0.03 0.10 0.12 -0.04 2.02 2.17 2julA8 PRO 76 HG2 -0.03 0.00 0.03 -0.04 2.03 1.99 2julA8 PRO 76 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 2julA8 PRO 76 HD2 -0.12 -0.00 0.02 -0.04 3.68 3.53 2julA8 PRO 76 HD3 -0.10 0.10 0.04 -0.04 3.65 3.65 2julA8 GLU 77 H -0.02 0.22 0.11 -0.55 8.60 8.36 2julA8 GLU 77 HA -0.01 0.07 0.37 -0.75 4.29 3.97 2julA8 GLU 77 HB2 -0.00 0.05 0.15 -0.04 2.09 2.25 2julA8 GLU 77 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 2julA8 GLU 77 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2julA8 GLU 77 HG3 0.00 0.01 -0.27 -0.04 2.34 2.05 2julA8 GLY 78 H -0.01 0.07 -0.31 -0.55 8.43 7.63 2julA8 GLY 78 HA2 0.01 0.09 0.42 -0.51 4.01 4.02 2julA8 GLY 78 HA3 0.01 0.05 0.25 -0.51 4.01 3.80 2julA8 LEU 79 H -0.06 0.25 -0.35 -0.55 8.37 7.66 2julA8 LEU 79 HA -0.09 0.08 0.48 -0.75 4.35 4.07 2julA8 LEU 79 HB2 -0.16 0.09 0.16 -0.04 1.64 1.69 2julA8 LEU 79 HB3 -0.09 -0.10 0.18 -0.04 1.64 1.59 2julA8 LEU 79 HG -0.21 0.02 0.00 -0.04 1.64 1.41 2julA8 LEU 79 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.64 2julA8 LEU 79 HD23 -0.65 0.00 -0.03 -0.04 0.89 0.17 2julA8 ASP 80 H -0.04 0.39 0.07 -0.55 8.40 8.27 2julA8 ASP 80 HA -0.00 0.01 0.36 -0.75 4.63 4.24 2julA8 ASP 80 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.70 2julA8 ASP 80 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 2julA8 GLN 81 H -0.00 0.38 -0.44 -0.55 8.47 7.86 2julA8 GLN 81 HA 0.01 -0.00 0.38 -0.75 4.36 3.99 2julA8 GLN 81 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2julA8 GLN 81 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 2julA8 GLN 81 HG2 0.03 0.03 -0.36 -0.04 2.40 2.05 2julA8 GLN 81 HG3 0.02 -0.05 0.00 -0.04 2.39 2.32 2julA8 GLN 81 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.94 2julA8 GLN 81 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2julA8 LEU 82 H 0.03 0.41 -0.34 -0.55 8.37 7.92 2julA8 LEU 82 HA 0.06 -0.08 0.40 -0.75 4.35 3.98 2julA8 LEU 82 HB2 0.06 0.22 0.33 -0.04 1.64 2.21 2julA8 LEU 82 HB3 0.10 -0.03 -0.00 -0.04 1.64 1.66 2julA8 LEU 82 HG 0.29 -0.03 0.00 -0.04 1.64 1.87 2julA8 LEU 82 HD13 0.14 -0.03 0.01 -0.04 0.93 1.01 2julA8 LEU 82 HD23 0.12 -0.01 0.04 -0.04 0.89 1.01 2julA8 GLN 83 H 0.04 0.37 -0.35 -0.55 8.47 7.98 2julA8 GLN 83 HA 0.09 -0.04 0.28 -0.75 4.36 3.93 2julA8 GLN 83 HB2 0.03 -0.09 0.13 -0.04 2.15 2.18 2julA8 GLN 83 HB3 0.03 0.06 0.09 -0.04 2.02 2.17 2julA8 GLN 83 HG2 0.05 0.07 -0.11 -0.04 2.40 2.36 2julA8 GLN 83 HG3 0.07 0.04 0.03 -0.04 2.39 2.49 2julA8 GLN 83 HE21 0.02 0.01 0.03 -0.04 6.97 6.98 2julA8 GLN 83 HE22 0.03 0.00 -0.00 -0.04 7.69 7.67 2julA8 ALA 84 H 0.03 0.31 -0.13 -0.55 8.40 8.06 2julA8 ALA 84 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 2julA8 ALA 84 HB3 0.02 -0.02 0.11 -0.04 1.41 1.48 2julA8 GLN 85 H 0.03 0.38 -0.09 -0.55 8.47 8.24 2julA8 GLN 85 HA 0.02 -0.06 0.39 -0.75 4.36 3.96 2julA8 GLN 85 HB2 0.03 0.03 0.23 -0.04 2.15 2.40 2julA8 GLN 85 HB3 0.02 -0.08 0.05 -0.04 2.02 1.96 2julA8 GLN 85 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 2julA8 GLN 85 HG3 0.02 0.12 0.05 -0.04 2.39 2.54 2julA8 GLN 85 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 2julA8 GLN 85 HE22 -0.00 -0.06 -0.00 -0.04 7.69 7.58 2julA8 THR 86 H 0.05 0.25 0.05 -0.55 8.28 8.09 2julA8 THR 86 HA 0.06 0.01 0.38 -0.75 4.39 4.08 2julA8 THR 86 HB 0.03 -0.05 0.10 -0.04 4.32 4.35 2julA8 THR 86 HG23 0.17 -0.02 -0.10 -0.04 1.22 1.24 2julA8 LYS 87 H 0.26 0.03 0.02 -0.55 8.42 8.18 2julA8 LYS 87 HA 0.04 0.33 0.78 -0.75 4.32 4.72 2julA8 LYS 87 HB2 -0.06 -0.05 0.20 -0.04 1.87 1.92 2julA8 LYS 87 HB3 0.00 0.12 -0.02 -0.04 1.79 1.85 2julA8 LYS 87 HG2 0.11 -0.07 0.05 -0.04 1.46 1.50 2julA8 LYS 87 HG3 -0.11 -0.03 0.06 -0.04 1.46 1.34 2julA8 LYS 87 HD2 0.02 0.09 -0.06 -0.04 1.69 1.70 2julA8 LYS 87 HD3 0.02 -0.03 0.00 -0.04 1.68 1.63 2julA8 LYS 87 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 2julA8 LYS 87 HE3 -0.03 0.05 0.01 -0.04 2.99 2.99 2julA8 PHE 88 H 0.25 0.29 -0.16 -0.55 8.34 8.17 2julA8 PHE 88 HA 0.00 0.16 0.89 -0.75 4.62 4.91 2julA8 PHE 88 HB2 0.04 0.01 0.00 -0.04 3.15 3.16 2julA8 PHE 88 HB3 0.04 -0.03 -0.19 -0.04 3.06 2.84 2julA8 PHE 88 HD2 -0.00 -0.15 -0.20 -0.04 7.28 6.89 2julA8 PHE 88 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.24 2julA8 PHE 88 HZ -0.08 0.03 -0.10 -0.04 7.32 7.13 2julA8 THR 89 H 0.01 0.18 0.10 -0.55 8.28 8.03 2julA8 THR 89 HA 0.04 0.13 0.39 -0.75 4.39 4.19 2julA8 THR 89 HB 0.04 -0.13 0.19 -0.04 4.32 4.38 2julA8 THR 89 HG23 0.02 -0.04 0.02 -0.04 1.22 1.18 2julA8 LYS 90 H 0.04 0.22 0.19 -0.55 8.42 8.32 2julA8 LYS 90 HA 0.06 0.10 0.31 -0.75 4.32 4.04 2julA8 LYS 90 HB2 0.01 0.04 -0.04 -0.04 1.87 1.84 2julA8 LYS 90 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 2julA8 LYS 90 HG2 0.02 -0.01 0.17 -0.04 1.46 1.60 2julA8 LYS 90 HG3 0.02 -0.06 0.02 -0.04 1.46 1.40 2julA8 LYS 90 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2julA8 LYS 90 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 2julA8 LYS 90 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2julA8 LYS 90 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 2julA8 LYS 91 H 0.04 -0.01 -0.66 -0.55 8.42 7.23 2julA8 LYS 91 HA 0.04 0.13 0.48 -0.75 4.32 4.22 2julA8 LYS 91 HB2 0.04 -0.09 0.10 -0.04 1.87 1.88 2julA8 LYS 91 HB3 0.04 0.08 -0.03 -0.04 1.79 1.84 2julA8 LYS 91 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 2julA8 LYS 91 HG3 0.02 -0.02 0.00 -0.04 1.46 1.42 2julA8 LYS 91 HD2 0.02 0.01 -0.01 -0.04 1.69 1.68 2julA8 LYS 91 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 2julA8 LYS 91 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2julA8 LYS 91 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 2julA8 GLU 92 H 0.08 0.05 0.01 -0.55 8.60 8.20 2julA8 GLU 92 HA 0.11 0.08 0.40 -0.75 4.29 4.13 2julA8 GLU 92 HB2 0.18 -0.05 0.08 -0.04 2.09 2.27 2julA8 GLU 92 HB3 0.23 0.06 0.04 -0.04 1.99 2.27 2julA8 GLU 92 HG2 0.06 -0.10 0.10 -0.04 2.34 2.36 2julA8 GLU 92 HG3 0.04 0.03 0.07 -0.04 2.34 2.45 2julA8 LEU 93 H 0.15 0.98 -0.45 -0.55 8.37 8.51 2julA8 LEU 93 HA 0.15 0.01 0.29 -0.75 4.35 4.04 2julA8 LEU 93 HB2 0.17 0.18 -0.49 -0.04 1.64 1.45 2julA8 LEU 93 HB3 0.10 0.04 -0.11 -0.04 1.64 1.62 2julA8 LEU 93 HG 0.15 -0.05 -0.09 -0.04 1.64 1.62 2julA8 LEU 93 HD13 0.11 0.04 -0.24 -0.04 0.93 0.81 2julA8 LEU 93 HD23 0.22 -0.01 -0.18 -0.04 0.89 0.87 2julA8 GLN 94 H 0.08 0.53 -0.30 -0.55 8.47 8.23 2julA8 GLN 94 HA 0.05 -0.04 0.36 -0.75 4.36 3.98 2julA8 GLN 94 HB2 0.02 0.17 0.23 -0.04 2.15 2.53 2julA8 GLN 94 HB3 0.05 0.09 0.11 -0.04 2.02 2.23 2julA8 GLN 94 HG2 0.03 -0.01 -0.08 -0.04 2.40 2.31 2julA8 GLN 94 HG3 -0.02 -0.06 0.06 -0.04 2.39 2.34 2julA8 GLN 94 HE21 -0.08 -0.02 0.00 -0.04 6.97 6.83 2julA8 GLN 94 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.59 2julA8 SER 95 H 0.10 0.37 -0.42 -0.55 8.46 7.96 2julA8 SER 95 HA 0.09 0.01 0.37 -0.75 4.49 4.20 2julA8 SER 95 HB2 0.09 -0.02 0.14 -0.04 3.95 4.12 2julA8 SER 95 HB3 0.12 0.11 0.13 -0.04 3.93 4.25 2julA8 LEU 96 H 0.15 0.43 -0.13 -0.55 8.37 8.27 2julA8 LEU 96 HA 0.24 0.04 0.41 -0.75 4.35 4.29 2julA8 LEU 96 HB2 0.28 0.12 0.17 -0.04 1.64 2.16 2julA8 LEU 96 HB3 0.40 -0.03 0.00 -0.04 1.64 1.97 2julA8 LEU 96 HG 0.04 0.10 0.07 -0.04 1.64 1.81 2julA8 LEU 96 HD13 -0.70 -0.02 -0.01 -0.04 0.93 0.16 2julA8 LEU 96 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 2julA8 TYR 97 H 0.21 0.62 -0.13 -0.55 8.29 8.45 2julA8 TYR 97 HA -0.62 -0.01 0.42 -0.75 4.56 3.59 2julA8 TYR 97 HB2 -0.28 0.00 0.05 -0.04 3.06 2.80 2julA8 TYR 97 HB3 -0.11 0.08 0.10 -0.04 2.98 3.00 2julA8 TYR 97 HD2 -0.37 0.03 -0.19 -0.04 7.15 6.58 2julA8 TYR 97 HE2 -0.15 -0.01 -0.04 -0.04 6.85 6.61 2julA8 ARG 98 H 0.16 0.96 -0.12 -0.55 8.46 8.91 2julA8 ARG 98 HA 0.15 -0.03 0.42 -0.75 4.34 4.12 2julA8 ARG 98 HB2 0.09 -0.04 0.05 -0.04 1.90 1.96 2julA8 ARG 98 HB3 0.09 0.15 0.21 -0.04 1.80 2.22 2julA8 ARG 98 HG2 0.06 -0.05 -0.00 -0.04 1.67 1.64 2julA8 ARG 98 HG3 0.05 -0.04 -0.04 -0.04 1.67 1.60 2julA8 ARG 98 HD2 0.07 0.14 -0.37 -0.04 3.22 3.02 2julA8 ARG 98 HD3 0.04 -0.04 -0.27 -0.04 3.22 2.91 2julA8 GLY 99 H 0.12 0.64 -0.14 -0.55 8.43 8.50 2julA8 GLY 99 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 2julA8 GLY 99 HA3 0.10 0.06 0.30 -0.51 4.01 3.96 2julA8 PHE 100 H 0.15 0.38 -0.33 -0.55 8.34 7.98 2julA8 PHE 100 HA -0.11 -0.00 0.36 -0.75 4.62 4.11 2julA8 PHE 100 HB2 -0.24 0.03 0.14 -0.04 3.15 3.05 2julA8 PHE 100 HB3 -0.50 0.06 0.05 -0.04 3.06 2.62 2julA8 PHE 100 HD2 -0.17 0.02 -0.11 -0.04 7.28 6.98 2julA8 PHE 100 HE2 -0.09 -0.06 -0.31 -0.04 7.38 6.88 2julA8 PHE 100 HZ 0.01 -0.09 -0.39 -0.04 7.32 6.80 2julA8 LYS 101 H 0.02 0.38 -0.21 -0.55 8.42 8.05 2julA8 LYS 101 HA 0.00 0.04 0.45 -0.75 4.32 4.05 2julA8 LYS 101 HB2 0.11 -0.08 0.10 -0.04 1.87 1.96 2julA8 LYS 101 HB3 0.07 0.10 0.16 -0.04 1.79 2.07 2julA8 LYS 101 HG2 0.03 0.07 -0.14 -0.04 1.46 1.38 2julA8 LYS 101 HG3 0.07 -0.08 0.02 -0.04 1.46 1.43 2julA8 LYS 101 HD2 0.09 -0.08 -0.02 -0.04 1.69 1.64 2julA8 LYS 101 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 2julA8 LYS 101 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.90 2julA8 LYS 101 HE3 0.03 0.05 -0.08 -0.04 2.99 2.95 2julA8 ASN 102 H 0.01 0.64 -0.12 -0.55 8.53 8.50 2julA8 ASN 102 HA -0.01 -0.07 0.33 -0.75 4.76 4.26 2julA8 ASN 102 HB2 0.01 -0.02 0.07 -0.04 2.88 2.91 2julA8 ASN 102 HB3 -0.01 0.11 0.07 -0.04 2.79 2.91 2julA8 ASN 102 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 2julA8 ASN 102 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.63 2julA8 GLU 103 H -0.10 0.34 -0.51 -0.55 8.60 7.78 2julA8 GLU 103 HA -0.08 -0.10 0.53 -0.75 4.29 3.88 2julA8 GLU 103 HB2 -0.32 0.25 0.16 -0.04 2.09 2.14 2julA8 GLU 103 HB3 -0.22 -0.12 -0.00 -0.04 1.99 1.61 2julA8 GLU 103 HG2 -0.11 -0.08 0.01 -0.04 2.34 2.11 2julA8 GLU 103 HG3 -0.11 0.06 -0.02 -0.04 2.34 2.23 2julA8 CYS 104 H -0.07 0.01 0.19 -0.55 8.50 8.09 2julA8 CYS 104 HA -0.04 0.03 0.33 -0.75 4.58 4.14 2julA8 CYS 104 HB2 -0.05 -0.05 0.20 -0.04 2.97 3.03 2julA8 CYS 104 HB3 -0.04 -0.05 -0.00 -0.04 2.97 2.83 2julA8 PRO 105 HA -0.06 -0.06 0.43 -0.51 4.44 4.23 2julA8 PRO 105 HB2 -0.17 0.06 -0.04 -0.04 2.28 2.08 2julA8 PRO 105 HB3 -0.08 -0.06 0.13 -0.04 2.02 1.97 2julA8 PRO 105 HG2 -0.14 0.02 0.01 -0.04 2.03 1.88 2julA8 PRO 105 HG3 -0.07 -0.04 0.06 -0.04 2.03 1.93 2julA8 PRO 105 HD2 -0.12 -0.01 -0.20 -0.04 3.68 3.31 2julA8 PRO 105 HD3 -0.07 0.05 0.11 -0.04 3.65 3.70 2julA8 THR 106 H -0.04 0.04 0.25 -0.55 8.28 7.98 2julA8 THR 106 HA -0.03 0.25 0.68 -0.75 4.39 4.54 2julA8 THR 106 HB 0.02 -0.07 0.04 -0.04 4.32 4.26 2julA8 THR 106 HG23 0.09 0.00 0.10 -0.04 1.22 1.37 2julA8 GLY 107 H 0.15 0.16 0.07 -0.55 8.43 8.28 2julA8 GLY 107 HA2 0.10 -0.03 0.42 -0.51 4.01 4.00 2julA8 GLY 107 HA3 0.08 0.05 0.45 -0.51 4.01 4.08 2julA8 LEU 108 H 0.09 0.76 0.50 -0.55 8.37 9.17 2julA8 LEU 108 HA 0.19 0.10 0.85 -0.75 4.35 4.73 2julA8 LEU 108 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 2julA8 LEU 108 HB3 0.03 0.07 0.05 -0.04 1.64 1.75 2julA8 LEU 108 HG 0.08 -0.06 -0.68 -0.04 1.64 0.93 2julA8 LEU 108 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2julA8 LEU 108 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2julA8 VAL 109 H 0.12 0.51 0.16 -0.55 8.24 8.49 2julA8 VAL 109 HA -0.01 0.17 0.86 -0.75 4.13 4.40 2julA8 VAL 109 HB 0.03 0.09 -0.10 -0.04 2.12 2.10 2julA8 VAL 109 HG13 0.18 -0.02 -0.19 -0.04 0.97 0.90 2julA8 VAL 109 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.70 2julA8 ASP 110 H -0.01 0.16 0.20 -0.55 8.40 8.20 2julA8 ASP 110 HA -0.04 0.27 0.95 -0.75 4.63 5.06 2julA8 ASP 110 HB2 -0.04 0.11 0.08 -0.04 2.71 2.83 2julA8 ASP 110 HB3 -0.06 -0.17 0.08 -0.04 2.70 2.51 2julA8 GLU 111 H -0.33 0.29 0.22 -0.55 8.60 8.23 2julA8 GLU 111 HA -0.13 0.10 0.38 -0.75 4.29 3.89 2julA8 GLU 111 HB2 -1.09 0.11 0.17 -0.04 2.09 1.25 2julA8 GLU 111 HB3 -0.39 -0.02 0.11 -0.04 1.99 1.65 2julA8 GLU 111 HG2 -0.20 -0.03 -0.19 -0.04 2.34 1.88 2julA8 GLU 111 HG3 -0.20 0.03 0.08 -0.04 2.34 2.21 2julA8 ASP 112 H -0.09 0.03 -0.47 -0.55 8.40 7.32 2julA8 ASP 112 HA -0.02 0.09 0.38 -0.75 4.63 4.32 2julA8 ASP 112 HB2 -0.02 0.07 0.05 -0.04 2.71 2.76 2julA8 ASP 112 HB3 -0.05 -0.02 0.08 -0.04 2.70 2.67 2julA8 THR 113 H 0.03 0.23 -0.16 -0.55 8.28 7.83 2julA8 THR 113 HA 0.04 0.07 0.40 -0.75 4.39 4.14 2julA8 THR 113 HB 0.14 0.07 0.11 -0.04 4.32 4.60 2julA8 THR 113 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 2julA8 PHE 114 H 0.34 0.22 -0.25 -0.55 8.34 8.10 2julA8 PHE 114 HA 0.02 0.05 0.36 -0.75 4.62 4.30 2julA8 PHE 114 HB2 0.12 0.06 0.16 -0.04 3.15 3.45 2julA8 PHE 114 HB3 0.10 0.06 -0.05 -0.04 3.06 3.13 2julA8 PHE 114 HD2 0.04 -0.04 -0.12 -0.04 7.28 7.12 2julA8 PHE 114 HE2 -0.32 0.03 -0.10 -0.04 7.38 6.94 2julA8 PHE 114 HZ -0.72 -0.01 -0.07 -0.04 7.32 6.48 2julA8 LYS 115 H 0.17 0.49 -0.16 -0.55 8.42 8.37 2julA8 LYS 115 HA 0.14 0.04 0.39 -0.75 4.32 4.14 2julA8 LYS 115 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 2julA8 LYS 115 HB3 0.05 0.08 0.10 -0.04 1.79 1.97 2julA8 LYS 115 HG2 0.07 0.01 -0.00 -0.04 1.46 1.49 2julA8 LYS 115 HG3 0.03 -0.06 -0.02 -0.04 1.46 1.37 2julA8 LYS 115 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 2julA8 LYS 115 HD3 0.06 0.03 -0.29 -0.04 1.68 1.44 2julA8 LYS 115 HE2 0.03 0.06 -0.06 -0.04 2.99 2.98 2julA8 LYS 115 HE3 0.03 -0.07 -0.07 -0.04 2.99 2.84 2julA8 LEU 116 H 0.08 0.55 -0.16 -0.55 8.37 8.29 2julA8 LEU 116 HA 0.06 0.01 0.36 -0.75 4.35 4.02 2julA8 LEU 116 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 2julA8 LEU 116 HB3 0.03 0.13 0.13 -0.04 1.64 1.89 2julA8 LEU 116 HG 0.03 0.01 -0.05 -0.04 1.64 1.58 2julA8 LEU 116 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2julA8 LEU 116 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2julA8 ILE 117 H 0.07 0.44 -0.33 -0.55 8.25 7.88 2julA8 ILE 117 HA 0.04 0.04 0.48 -0.75 4.18 3.99 2julA8 ILE 117 HB -0.03 0.14 0.20 -0.04 1.89 2.16 2julA8 ILE 117 HG12 -0.05 -0.02 0.00 -0.04 1.49 1.38 2julA8 ILE 117 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 2julA8 ILE 117 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2julA8 ILE 117 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.61 2julA8 TYR 118 H 0.19 0.52 0.01 -0.55 8.29 8.47 2julA8 TYR 118 HA 0.17 0.06 0.43 -0.75 4.56 4.47 2julA8 TYR 118 HB2 0.07 0.04 0.12 -0.04 3.06 3.25 2julA8 TYR 118 HB3 0.10 0.00 -0.04 -0.04 2.98 3.00 2julA8 TYR 118 HD2 0.10 0.00 -0.05 -0.04 7.15 7.16 2julA8 TYR 118 HE2 -0.13 0.04 -0.02 -0.04 6.85 6.70 2julA8 SER 119 H 0.19 0.54 -0.34 -0.55 8.46 8.30 2julA8 SER 119 HA 0.20 0.15 0.37 -0.75 4.49 4.46 2julA8 SER 119 HB2 0.08 -0.06 -0.03 -0.04 3.95 3.89 2julA8 SER 119 HB3 0.11 -0.05 -0.01 -0.04 3.93 3.94 2julA8 GLN 120 H 0.10 0.34 -0.37 -0.55 8.47 8.00 2julA8 GLN 120 HA 0.01 0.03 0.49 -0.75 4.36 4.14 2julA8 GLN 120 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 2julA8 GLN 120 HB3 0.07 0.11 0.17 -0.04 2.02 2.33 2julA8 GLN 120 HG2 0.01 -0.04 -0.05 -0.04 2.40 2.28 2julA8 GLN 120 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.30 2julA8 GLN 120 HE21 -0.04 0.00 0.03 -0.04 6.97 6.93 2julA8 GLN 120 HE22 -0.02 -0.05 0.02 -0.04 7.69 7.60 2julA8 PHE 121 H 0.15 0.37 -0.19 -0.55 8.34 8.12 2julA8 PHE 121 HA -0.29 0.03 0.49 -0.75 4.62 4.10 2julA8 PHE 121 HB2 -0.17 0.08 0.13 -0.04 3.15 3.15 2julA8 PHE 121 HB3 -0.32 0.05 0.02 -0.04 3.06 2.77 2julA8 PHE 121 HD2 -0.44 0.02 0.05 -0.04 7.28 6.86 2julA8 PHE 121 HE2 -0.12 -0.04 0.01 -0.04 7.38 7.19 2julA8 PHE 121 HZ -0.09 -0.05 0.01 -0.04 7.32 7.15 2julA8 PHE 122 H 0.08 0.15 -1.13 -0.55 8.34 6.89 2julA8 PHE 122 HA 0.01 0.02 0.54 -0.75 4.62 4.44 2julA8 PHE 122 HB2 0.14 0.15 0.00 -0.04 3.15 3.41 2julA8 PHE 122 HB3 0.07 -0.02 0.12 -0.04 3.06 3.18 2julA8 PHE 122 HD2 -0.07 -0.06 -0.06 -0.04 7.28 7.05 2julA8 PHE 122 HE2 -0.06 -0.05 0.04 -0.04 7.38 7.27 2julA8 PHE 122 HZ 0.08 -0.12 0.06 -0.04 7.32 7.29 2julA8 PRO 123 HA 0.06 0.13 0.45 -0.51 4.44 4.57 2julA8 PRO 123 HB2 0.03 -0.06 0.03 -0.04 2.28 2.24 2julA8 PRO 123 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 2julA8 PRO 123 HG2 -0.04 -0.05 0.03 -0.04 2.03 1.93 2julA8 PRO 123 HG3 -0.06 0.07 0.10 -0.04 2.03 2.10 2julA8 PRO 123 HD2 -0.07 0.05 0.03 -0.04 3.68 3.65 2julA8 PRO 123 HD3 -0.11 0.29 -0.15 -0.04 3.65 3.64 2julA8 GLN 124 H 0.12 -0.04 -0.92 -0.55 8.47 7.08 2julA8 GLN 124 HA 0.12 -0.00 0.45 -0.75 4.36 4.17 2julA8 GLN 124 HB2 -0.48 -0.16 0.24 -0.04 2.15 1.71 2julA8 GLN 124 HB3 0.11 -0.03 0.09 -0.04 2.02 2.15 2julA8 GLN 124 HG2 0.20 -0.07 -0.06 -0.04 2.40 2.44 2julA8 GLN 124 HG3 -0.03 0.22 0.00 -0.04 2.39 2.55 2julA8 GLN 124 HE21 -0.10 0.11 0.02 -0.04 6.97 6.96 2julA8 GLN 124 HE22 0.01 -0.01 0.12 -0.04 7.69 7.77 2julA8 GLY 125 H -0.42 0.08 0.14 -0.55 8.43 7.68 2julA8 GLY 125 HA2 -0.11 -0.17 0.43 -0.51 4.01 3.65 2julA8 GLY 125 HA3 -0.15 0.12 0.40 -0.51 4.01 3.87 2julA8 ASP 126 H -0.03 -0.08 0.20 -0.55 8.40 7.94 2julA8 ASP 126 HA 0.01 0.21 0.43 -0.75 4.63 4.53 2julA8 ASP 126 HB2 -0.01 -0.32 0.21 -0.04 2.71 2.54 2julA8 ASP 126 HB3 -0.00 0.07 0.17 -0.04 2.70 2.90 2julA8 ALA 127 H -0.01 -0.05 0.19 -0.55 8.40 7.98 2julA8 ALA 127 HA -0.08 0.06 0.40 -0.75 4.34 3.97 2julA8 ALA 127 HB3 -0.05 0.11 -0.06 -0.04 1.41 1.36 2julA8 THR 128 H -0.03 0.06 0.18 -0.55 8.28 7.93 2julA8 THR 128 HA -0.02 0.15 0.44 -0.75 4.39 4.20 2julA8 THR 128 HB -0.03 -0.03 0.16 -0.04 4.32 4.38 2julA8 THR 128 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2julA8 THR 129 H -0.11 0.08 -0.14 -0.55 8.28 7.57 2julA8 THR 129 HA -0.24 0.11 0.42 -0.75 4.39 3.92 2julA8 THR 129 HB -0.19 -0.03 0.08 -0.04 4.32 4.15 2julA8 THR 129 HG23 -0.40 0.03 -0.11 -0.04 1.22 0.70 2julA8 TYR 130 H -0.19 0.10 -0.15 -0.55 8.29 7.50 2julA8 TYR 130 HA -0.69 0.07 0.36 -0.75 4.56 3.54 2julA8 TYR 130 HB2 -0.28 -0.03 0.05 -0.04 3.06 2.75 2julA8 TYR 130 HB3 -0.36 0.13 -0.06 -0.04 2.98 2.66 2julA8 TYR 130 HD2 -0.25 -0.04 -0.10 -0.04 7.15 6.72 2julA8 TYR 130 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.71 2julA8 ALA 131 H -0.15 0.28 -0.61 -0.55 8.40 7.37 2julA8 ALA 131 HA -0.06 0.05 0.38 -0.75 4.34 3.96 2julA8 ALA 131 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2julA8 HIS 132 H -0.06 0.49 -0.18 -0.55 8.41 8.12 2julA8 HIS 132 HA 0.04 -0.04 0.44 -0.75 4.63 4.32 2julA8 HIS 132 HB2 -0.08 0.12 0.23 -0.04 3.26 3.49 2julA8 HIS 132 HB3 0.11 0.04 0.04 -0.04 3.20 3.35 2julA8 HIS 132 HD2 0.07 0.05 -0.02 -0.04 6.97 7.02 2julA8 HIS 132 HE1 -0.08 -0.04 0.01 -0.04 7.75 7.60 2julA8 PHE 133 H -0.08 0.35 -0.24 -0.55 8.34 7.81 2julA8 PHE 133 HA -0.06 0.07 0.39 -0.75 4.62 4.26 2julA8 PHE 133 HB2 -0.54 0.11 0.12 -0.04 3.15 2.80 2julA8 PHE 133 HB3 -0.36 0.16 -0.03 -0.04 3.06 2.79 2julA8 PHE 133 HD2 -0.25 -0.05 -0.10 -0.04 7.28 6.85 2julA8 PHE 133 HE2 -0.10 -0.06 -0.08 -0.04 7.38 7.10 2julA8 PHE 133 HZ -0.08 -0.08 -0.10 -0.04 7.32 7.01 2julA8 LEU 134 H -0.01 0.50 -0.20 -0.55 8.37 8.11 2julA8 LEU 134 HA 0.08 0.04 0.34 -0.75 4.35 4.05 2julA8 LEU 134 HB2 0.14 0.15 0.18 -0.04 1.64 2.07 2julA8 LEU 134 HB3 0.39 -0.08 -0.06 -0.04 1.64 1.85 2julA8 LEU 134 HG 0.07 0.01 0.02 -0.04 1.64 1.70 2julA8 LEU 134 HD13 0.12 0.00 -0.04 -0.04 0.93 0.96 2julA8 LEU 134 HD23 0.40 -0.01 -0.01 -0.04 0.89 1.23 2julA8 PHE 135 H 0.29 0.43 -0.28 -0.55 8.34 8.23 2julA8 PHE 135 HA 0.10 -0.07 0.41 -0.75 4.62 4.30 2julA8 PHE 135 HB2 -0.10 -0.02 0.15 -0.04 3.15 3.13 2julA8 PHE 135 HB3 -0.11 0.19 0.14 -0.04 3.06 3.25 2julA8 PHE 135 HD2 -0.38 0.07 -0.22 -0.04 7.28 6.71 2julA8 PHE 135 HE2 -0.26 -0.03 -0.18 -0.04 7.38 6.87 2julA8 PHE 135 HZ -0.17 -0.01 -0.19 -0.04 7.32 6.91 2julA8 ASN 136 H 0.23 0.46 -0.18 -0.55 8.53 8.49 2julA8 ASN 136 HA 0.13 -0.07 0.33 -0.75 4.76 4.40 2julA8 ASN 136 HB2 0.15 -0.12 0.15 -0.04 2.88 3.02 2julA8 ASN 136 HB3 -0.01 0.23 0.14 -0.04 2.79 3.11 2julA8 ASN 136 HD21 -0.13 0.24 -0.16 -0.04 7.03 6.94 2julA8 ASN 136 HD22 -0.10 -0.14 -0.10 -0.04 7.74 7.37 2julA8 ALA 137 H -0.04 0.25 -0.68 -0.55 8.40 7.38 2julA8 ALA 137 HA -0.40 0.10 0.41 -0.75 4.34 3.69 2julA8 ALA 137 HB3 -0.67 -0.02 0.04 -0.04 1.41 0.72 2julA8 PHE 138 H 0.11 0.36 0.00 -0.55 8.34 8.26 2julA8 PHE 138 HA 0.24 -0.00 0.36 -0.75 4.62 4.46 2julA8 PHE 138 HB2 -0.09 0.06 0.18 -0.04 3.15 3.27 2julA8 PHE 138 HB3 0.05 -0.15 -0.07 -0.04 3.06 2.85 2julA8 PHE 138 HD2 0.38 0.10 -0.04 -0.04 7.28 7.68 2julA8 PHE 138 HE2 0.33 -0.01 -0.04 -0.04 7.38 7.61 2julA8 PHE 138 HZ 0.23 0.01 -0.07 -0.04 7.32 7.45 2julA8 ASP 139 H -0.27 0.29 -0.02 -0.55 8.40 7.85 2julA8 ASP 139 HA -0.03 -0.23 0.27 -0.75 4.63 3.88 2julA8 ASP 139 HB2 -0.62 -0.07 -0.05 -0.04 2.71 1.94 2julA8 ASP 139 HB3 -0.10 0.18 -0.10 -0.04 2.70 2.64 2julA8 ALA 140 H 0.06 -0.12 0.11 -0.55 8.40 7.91 2julA8 ALA 140 HA 0.00 0.32 0.65 -0.75 4.34 4.57 2julA8 ALA 140 HB3 0.06 -0.04 0.09 -0.04 1.41 1.47 2julA8 ASP 141 H 0.05 -0.00 -0.06 -0.55 8.40 7.84 2julA8 ASP 141 HA 0.03 0.14 0.36 -0.75 4.63 4.40 2julA8 ASP 141 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 2julA8 ASP 141 HB3 0.02 0.25 -0.10 -0.04 2.70 2.83 2julA8 GLY 142 H 0.04 0.24 -0.21 -0.55 8.43 7.95 2julA8 GLY 142 HA2 0.03 0.12 0.62 -0.51 4.01 4.28 2julA8 GLY 142 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 2julA8 ASN 143 H 0.02 0.18 0.02 -0.55 8.53 8.20 2julA8 ASN 143 HA 0.01 0.06 0.39 -0.75 4.76 4.46 2julA8 ASN 143 HB2 0.01 0.01 -0.03 -0.04 2.88 2.83 2julA8 ASN 143 HB3 0.00 -0.04 0.07 -0.04 2.79 2.77 2julA8 ASN 143 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2julA8 ASN 143 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 2julA8 GLY 144 H 0.01 0.04 0.50 -0.55 8.43 8.44 2julA8 GLY 144 HA2 0.11 0.09 0.31 -0.51 4.01 4.01 2julA8 GLY 144 HA3 -0.01 0.01 0.39 -0.51 4.01 3.89 2julA8 ALA 145 H 0.02 0.27 0.35 -0.55 8.40 8.49 2julA8 ALA 145 HA 0.09 0.19 1.04 -0.75 4.34 4.90 2julA8 ALA 145 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2julA8 ILE 146 H 0.04 0.41 0.27 -0.55 8.25 8.42 2julA8 ILE 146 HA -0.31 0.13 0.81 -0.75 4.18 4.06 2julA8 ILE 146 HB -0.00 0.06 0.02 -0.04 1.89 1.93 2julA8 ILE 146 HG12 -0.42 0.02 -0.05 -0.04 1.49 1.00 2julA8 ILE 146 HG13 -0.02 0.21 0.13 -0.04 1.21 1.49 2julA8 ILE 146 HG23 -0.17 -0.00 -0.08 -0.04 0.93 0.63 2julA8 ILE 146 HD13 -0.65 0.00 -0.12 -0.04 0.88 0.07 2julA8 HIS 147 H 0.51 0.08 0.15 -0.55 8.41 8.61 2julA8 HIS 147 HA 0.11 0.27 0.82 -0.75 4.63 5.08 2julA8 HIS 147 HB2 0.04 -0.27 0.24 -0.04 3.26 3.23 2julA8 HIS 147 HB3 0.05 0.23 0.12 -0.04 3.20 3.55 2julA8 HIS 147 HD2 0.04 0.08 -0.01 -0.04 6.97 7.04 2julA8 HIS 147 HE1 0.04 0.04 0.06 -0.04 7.75 7.86 2julA8 PHE 148 H 0.07 0.25 0.17 -0.55 8.34 8.28 2julA8 PHE 148 HA -0.09 0.21 0.57 -0.75 4.62 4.55 2julA8 PHE 148 HB2 -1.10 0.09 0.06 -0.04 3.15 2.16 2julA8 PHE 148 HB3 -0.29 -0.01 0.07 -0.04 3.06 2.78 2julA8 PHE 148 HD2 -0.22 0.02 -0.09 -0.04 7.28 6.95 2julA8 PHE 148 HE2 0.13 0.09 -0.17 -0.04 7.38 7.38 2julA8 PHE 148 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.16 2julA8 GLU 149 H -0.06 0.04 -0.11 -0.55 8.60 7.92 2julA8 GLU 149 HA -0.12 0.18 0.52 -0.75 4.29 4.11 2julA8 GLU 149 HB2 -0.48 -0.09 0.18 -0.04 2.09 1.66 2julA8 GLU 149 HB3 -0.17 0.11 0.02 -0.04 1.99 1.91 2julA8 GLU 149 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2julA8 GLU 149 HG3 -0.06 -0.03 0.07 -0.04 2.34 2.27 2julA8 ASP 150 H -0.21 0.10 0.00 -0.55 8.40 7.74 2julA8 ASP 150 HA 0.03 0.10 0.33 -0.75 4.63 4.33 2julA8 ASP 150 HB2 0.18 -0.07 0.11 -0.04 2.71 2.89 2julA8 ASP 150 HB3 0.26 0.04 -0.12 -0.04 2.70 2.85 2julA8 PHE 151 H 0.13 -0.03 -1.01 -0.55 8.34 6.87 2julA8 PHE 151 HA 0.19 0.12 0.44 -0.75 4.62 4.62 2julA8 PHE 151 HB2 0.08 0.04 0.04 -0.04 3.15 3.26 2julA8 PHE 151 HB3 -0.20 -0.03 0.06 -0.04 3.06 2.84 2julA8 PHE 151 HD2 -0.34 0.01 -0.04 -0.04 7.28 6.87 2julA8 PHE 151 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 2julA8 PHE 151 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2julA8 VAL 152 H -0.34 0.40 -0.18 -0.55 8.24 7.57 2julA8 VAL 152 HA -0.82 0.06 0.51 -0.75 4.13 3.13 2julA8 VAL 152 HB -0.34 0.07 0.29 -0.04 2.12 2.10 2julA8 VAL 152 HG13 -0.34 -0.02 -0.08 -0.04 0.97 0.48 2julA8 VAL 152 HG23 -1.12 -0.04 0.07 -0.04 0.95 -0.18 2julA8 VAL 153 H -0.16 0.49 -0.02 -0.55 8.24 8.00 2julA8 VAL 153 HA -0.07 0.01 0.34 -0.75 4.13 3.67 2julA8 VAL 153 HB -0.01 0.09 0.01 -0.04 2.12 2.16 2julA8 VAL 153 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.86 2julA8 VAL 153 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.82 2julA8 GLY 154 H -0.08 0.29 -0.59 -0.55 8.43 7.50 2julA8 GLY 154 HA2 -0.27 0.05 0.37 -0.51 4.01 3.64 2julA8 GLY 154 HA3 -0.04 0.13 0.25 -0.51 4.01 3.84 2julA8 LEU 155 H -0.33 0.46 -0.16 -0.55 8.37 7.79 2julA8 LEU 155 HA -0.18 0.04 0.35 -0.75 4.35 3.81 2julA8 LEU 155 HB2 -0.39 0.20 0.20 -0.04 1.64 1.60 2julA8 LEU 155 HB3 -0.13 -0.06 -0.01 -0.04 1.64 1.40 2julA8 LEU 155 HG -0.83 0.19 0.13 -0.04 1.64 1.09 2julA8 LEU 155 HD13 -0.48 -0.03 0.01 -0.04 0.93 0.40 2julA8 LEU 155 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.76 2julA8 SER 156 H -0.10 0.39 -0.46 -0.55 8.46 7.74 2julA8 SER 156 HA 0.02 -0.07 0.46 -0.75 4.49 4.14 2julA8 SER 156 HB2 0.02 -0.09 0.06 -0.04 3.95 3.90 2julA8 SER 156 HB3 0.11 0.01 0.08 -0.04 3.93 4.09 2julA8 ILE 157 H -0.20 0.41 -0.23 -0.55 8.25 7.68 2julA8 ILE 157 HA -0.14 -0.06 0.27 -0.75 4.18 3.50 2julA8 ILE 157 HB -0.57 0.11 0.15 -0.04 1.89 1.54 2julA8 ILE 157 HG12 -0.09 -0.13 -0.02 -0.04 1.49 1.21 2julA8 ILE 157 HG13 -0.13 0.15 0.00 -0.04 1.21 1.20 2julA8 ILE 157 HG23 -0.45 -0.03 -0.20 -0.04 0.93 0.21 2julA8 ILE 157 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 2julA8 LEU 158 H -0.29 0.42 -0.33 -0.55 8.37 7.63 2julA8 LEU 158 HA -0.23 0.08 0.57 -0.75 4.35 4.02 2julA8 LEU 158 HB2 -0.26 0.02 0.05 -0.04 1.64 1.42 2julA8 LEU 158 HB3 -0.13 -0.03 -0.09 -0.04 1.64 1.35 2julA8 LEU 158 HG -0.23 0.01 -0.02 -0.04 1.64 1.36 2julA8 LEU 158 HD13 -1.19 -0.03 -0.25 -0.04 0.93 -0.58 2julA8 LEU 158 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 2julA8 LEU 159 H -0.10 0.43 -0.05 -0.55 8.37 8.10 2julA8 LEU 159 HA -0.04 0.08 0.69 -0.75 4.35 4.33 2julA8 LEU 159 HB2 -0.01 0.08 0.21 -0.04 1.64 1.88 2julA8 LEU 159 HB3 -0.02 -0.08 0.00 -0.04 1.64 1.50 2julA8 LEU 159 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 2julA8 LEU 159 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2julA8 LEU 159 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2julA8 ARG 160 H -0.05 0.02 0.14 -0.55 8.46 8.01 2julA8 ARG 160 HA -0.04 0.11 0.69 -0.75 4.34 4.34 2julA8 ARG 160 HB2 -0.07 -0.07 0.15 -0.04 1.90 1.88 2julA8 ARG 160 HB3 -0.05 -0.02 0.25 -0.04 1.80 1.94 2julA8 ARG 160 HG2 -0.06 -0.04 0.09 -0.04 1.67 1.62 2julA8 ARG 160 HG3 -0.05 0.08 0.11 -0.04 1.67 1.78 2julA8 ARG 160 HD2 -0.05 0.07 0.02 -0.04 3.22 3.23 2julA8 ARG 160 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.09 2julA8 GLY 161 H -0.04 -0.07 0.10 -0.55 8.43 7.88 2julA8 GLY 161 HA2 -0.03 -0.12 0.37 -0.51 4.01 3.71 2julA8 GLY 161 HA3 -0.04 0.16 0.36 -0.51 4.01 3.98 2julA8 THR 162 H -0.01 -0.01 0.16 -0.55 8.28 7.87 2julA8 THR 162 HA -0.01 0.28 0.70 -0.75 4.39 4.61 2julA8 THR 162 HB -0.06 -0.08 0.18 -0.04 4.32 4.33 2julA8 THR 162 HG23 -0.05 0.02 -0.01 -0.04 1.22 1.14 2julA8 VAL 163 H 0.04 0.18 0.16 -0.55 8.24 8.08 2julA8 VAL 163 HA 0.07 0.20 0.38 -0.75 4.13 4.03 2julA8 VAL 163 HB 0.09 0.03 0.04 -0.04 2.12 2.25 2julA8 VAL 163 HG13 0.04 0.04 0.07 -0.04 0.97 1.09 2julA8 VAL 163 HG23 0.20 -0.02 0.03 -0.04 0.95 1.12 2julA8 HIS 164 H 0.23 0.03 -0.32 -0.55 8.41 7.81 2julA8 HIS 164 HA 0.03 0.10 0.41 -0.75 4.63 4.42 2julA8 HIS 164 HB2 0.01 -0.07 0.09 -0.04 3.26 3.25 2julA8 HIS 164 HB3 0.02 0.06 -0.04 -0.04 3.20 3.19 2julA8 HIS 164 HD2 0.00 0.02 -0.00 -0.04 6.97 6.94 2julA8 HIS 164 HE1 0.00 0.05 -0.01 -0.04 7.75 7.74 2julA8 GLU 165 H 0.12 0.07 -0.14 -0.55 8.60 8.10 2julA8 GLU 165 HA 0.10 0.02 0.36 -0.75 4.29 4.01 2julA8 GLU 165 HB2 0.03 0.19 0.10 -0.04 2.09 2.37 2julA8 GLU 165 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 2julA8 GLU 165 HG2 0.05 0.04 0.05 -0.04 2.34 2.43 2julA8 GLU 165 HG3 0.05 -0.13 0.09 -0.04 2.34 2.31 2julA8 LYS 166 H 0.09 0.23 -0.61 -0.55 8.42 7.58 2julA8 LYS 166 HA 0.11 0.13 0.41 -0.75 4.32 4.22 2julA8 LYS 166 HB2 0.10 0.09 0.15 -0.04 1.87 2.16 2julA8 LYS 166 HB3 0.11 -0.02 -0.00 -0.04 1.79 1.83 2julA8 LYS 166 HG2 0.04 0.06 -0.02 -0.04 1.46 1.49 2julA8 LYS 166 HG3 0.05 -0.10 -0.07 -0.04 1.46 1.30 2julA8 LYS 166 HD2 0.03 -0.10 -0.01 -0.04 1.69 1.57 2julA8 LYS 166 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 2julA8 LYS 166 HE2 -0.01 -0.15 -0.12 -0.04 2.99 2.67 2julA8 LYS 166 HE3 -0.05 0.11 -0.07 -0.04 2.99 2.93 2julA8 LEU 167 H 0.12 0.50 -0.01 -0.55 8.37 8.44 2julA8 LEU 167 HA 0.26 0.00 0.35 -0.75 4.35 4.21 2julA8 LEU 167 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 2julA8 LEU 167 HB3 0.20 -0.07 -0.03 -0.04 1.64 1.69 2julA8 LEU 167 HG 0.09 0.10 0.08 -0.04 1.64 1.87 2julA8 LEU 167 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 2julA8 LEU 167 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.92 2julA8 LYS 168 H 0.12 0.46 -0.38 -0.55 8.42 8.07 2julA8 LYS 168 HA 0.06 -0.02 0.39 -0.75 4.32 4.00 2julA8 LYS 168 HB2 0.12 0.10 0.13 -0.04 1.87 2.18 2julA8 LYS 168 HB3 0.12 0.03 -0.06 -0.04 1.79 1.84 2julA8 LYS 168 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.42 2julA8 LYS 168 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.36 2julA8 LYS 168 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 2julA8 LYS 168 HD3 0.08 -0.01 -0.17 -0.04 1.68 1.53 2julA8 LYS 168 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 2julA8 LYS 168 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 2julA8 TRP 169 H 0.30 0.57 -0.08 -0.55 7.97 8.21 2julA8 TRP 169 HA -0.01 0.07 0.38 -0.75 4.62 4.31 2julA8 TRP 169 HB2 -0.00 0.17 0.17 -0.04 3.23 3.53 2julA8 TRP 169 HB3 0.01 0.02 -0.02 -0.04 3.23 3.19 2julA8 TRP 169 HD1 -0.06 -0.06 -0.02 -0.04 7.22 7.04 2julA8 TRP 169 HE1 -0.21 -0.00 -0.05 -0.04 10.20 9.90 2julA8 TRP 169 HE3 -0.03 0.01 -0.19 -0.04 7.59 7.35 2julA8 TRP 169 HZ2 -1.83 -0.06 -0.12 -0.04 7.44 5.39 2julA8 TRP 169 HZ3 -0.04 0.01 -0.09 -0.04 7.13 6.97 2julA8 TRP 169 HH2 -0.67 -0.02 -0.08 -0.04 7.19 6.37 2julA8 ALA 170 H 0.29 0.66 -0.20 -0.55 8.40 8.61 2julA8 ALA 170 HA 0.23 0.06 0.42 -0.75 4.34 4.29 2julA8 ALA 170 HB3 0.28 0.00 0.02 -0.04 1.41 1.67 2julA8 PHE 171 H 0.13 0.66 -0.19 -0.55 8.34 8.39 2julA8 PHE 171 HA -0.64 -0.08 0.31 -0.75 4.62 3.45 2julA8 PHE 171 HB2 -0.52 0.10 0.12 -0.04 3.15 2.80 2julA8 PHE 171 HB3 -0.24 0.15 0.07 -0.04 3.06 2.99 2julA8 PHE 171 HD2 -1.56 0.07 -0.12 -0.04 7.28 5.63 2julA8 PHE 171 HE2 -0.16 0.08 -0.17 -0.04 7.38 7.09 2julA8 PHE 171 HZ -0.09 -0.11 -0.01 -0.04 7.32 7.07 2julA8 ASN 172 H -0.06 0.35 -0.66 -0.55 8.53 7.61 2julA8 ASN 172 HA -0.21 -0.01 0.56 -0.75 4.76 4.35 2julA8 ASN 172 HB2 -0.26 0.11 0.16 -0.04 2.88 2.84 2julA8 ASN 172 HB3 -0.30 0.13 -0.02 -0.04 2.79 2.56 2julA8 ASN 172 HD21 0.06 0.18 -0.06 -0.04 7.03 7.17 2julA8 ASN 172 HD22 0.05 -0.13 -0.07 -0.04 7.74 7.55 2julA8 LEU 173 H -0.16 0.35 -0.11 -0.55 8.37 7.90 2julA8 LEU 173 HA -0.26 0.12 0.35 -0.75 4.35 3.80 2julA8 LEU 173 HB2 -0.20 0.03 0.08 -0.04 1.64 1.52 2julA8 LEU 173 HB3 0.15 0.03 0.19 -0.04 1.64 1.97 2julA8 LEU 173 HG -0.21 -0.05 -0.42 -0.04 1.64 0.92 2julA8 LEU 173 HD13 -0.20 0.01 -0.14 -0.04 0.93 0.55 2julA8 LEU 173 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 2julA8 TYR 174 H 0.26 0.42 -0.15 -0.55 8.29 8.28 2julA8 TYR 174 HA -0.20 -0.00 0.29 -0.75 4.56 3.89 2julA8 TYR 174 HB2 -0.28 0.09 -0.05 -0.04 3.06 2.77 2julA8 TYR 174 HB3 -0.20 -0.15 -0.06 -0.04 2.98 2.53 2julA8 TYR 174 HD2 -0.08 0.05 0.01 -0.04 7.15 7.09 2julA8 TYR 174 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 2julA8 ASP 175 H -0.22 0.18 -1.03 -0.55 8.40 6.78 2julA8 ASP 175 HA -0.25 -0.14 0.65 -0.75 4.63 4.15 2julA8 ASP 175 HB2 -0.41 0.08 -0.00 -0.04 2.71 2.33 2julA8 ASP 175 HB3 -0.24 0.25 0.04 -0.04 2.70 2.71 2julA8 ILE 176 H -0.22 -0.22 0.22 -0.55 8.25 7.48 2julA8 ILE 176 HA -0.17 0.34 0.79 -0.75 4.18 4.39 2julA8 ILE 176 HB -0.22 -0.04 0.07 -0.04 1.89 1.66 2julA8 ILE 176 HG12 -0.19 -0.06 -0.12 -0.04 1.49 1.08 2julA8 ILE 176 HG13 -0.25 -0.05 -0.06 -0.04 1.21 0.81 2julA8 ILE 176 HG23 -0.79 0.03 -0.33 -0.04 0.93 -0.20 2julA8 ILE 176 HD13 -0.36 -0.03 0.04 -0.04 0.88 0.50 2julA8 ASN 177 H -0.14 -0.22 0.17 -0.55 8.53 7.80 2julA8 ASN 177 HA -0.07 0.22 0.67 -0.75 4.76 4.83 2julA8 ASN 177 HB2 -0.05 -0.19 0.22 -0.04 2.88 2.82 2julA8 ASN 177 HB3 -0.07 0.07 0.13 -0.04 2.79 2.88 2julA8 ASN 177 HD21 -0.10 0.06 0.13 -0.04 7.03 7.08 2julA8 ASN 177 HD22 -0.08 0.03 0.09 -0.04 7.74 7.73 2julA8 LYS 178 H -0.04 0.08 0.12 -0.55 8.42 8.03 2julA8 LYS 178 HA -0.03 0.33 0.75 -0.75 4.32 4.62 2julA8 LYS 178 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 2julA8 LYS 178 HB3 -0.01 0.07 0.14 -0.04 1.79 1.94 2julA8 LYS 178 HG2 -0.03 -0.13 0.09 -0.04 1.46 1.35 2julA8 LYS 178 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 2julA8 LYS 178 HD2 -0.01 0.08 -0.11 -0.04 1.69 1.61 2julA8 LYS 178 HD3 -0.03 -0.02 -0.59 -0.04 1.68 0.99 2julA8 LYS 178 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 2julA8 LYS 178 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2julA8 ASP 179 H -0.04 -0.05 -0.29 -0.55 8.40 7.47 2julA8 ASP 179 HA -0.01 0.20 0.65 -0.75 4.63 4.71 2julA8 ASP 179 HB2 -0.01 -0.11 0.21 -0.04 2.71 2.76 2julA8 ASP 179 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 2julA8 GLY 180 H -0.01 -0.22 0.21 -0.55 8.43 7.86 2julA8 GLY 180 HA2 0.02 0.15 0.23 -0.51 4.01 3.90 2julA8 GLY 180 HA3 0.05 0.13 0.52 -0.51 4.01 4.20 2julA8 CYS 181 H -0.01 -0.24 0.25 -0.55 8.50 7.96 2julA8 CYS 181 HA 0.20 0.19 1.00 -0.75 4.58 5.21 2julA8 CYS 181 HB2 0.04 -0.06 -0.05 -0.04 2.97 2.87 2julA8 CYS 181 HB3 0.10 0.04 -0.11 -0.04 2.97 2.96 2julA8 ILE 182 H 0.12 1.32 0.46 -0.55 8.25 9.60 2julA8 ILE 182 HA -0.05 0.17 0.84 -0.75 4.18 4.38 2julA8 ILE 182 HB 0.16 0.00 0.12 -0.04 1.89 2.13 2julA8 ILE 182 HG12 -0.24 0.07 -0.13 -0.04 1.49 1.14 2julA8 ILE 182 HG13 -0.56 0.00 -0.25 -0.04 1.21 0.36 2julA8 ILE 182 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 2julA8 ILE 182 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 2julA8 THR 183 H 0.06 0.27 0.20 -0.55 8.28 8.27 2julA8 THR 183 HA 0.35 0.18 0.69 -0.75 4.39 4.85 2julA8 THR 183 HB 0.09 0.15 0.01 -0.04 4.32 4.52 2julA8 THR 183 HG23 -0.01 0.00 0.02 -0.04 1.22 1.20 2julA8 LYS 184 H -0.32 0.30 0.15 -0.55 8.42 8.00 2julA8 LYS 184 HA -0.51 0.08 0.33 -0.75 4.32 3.47 2julA8 LYS 184 HB2 -1.25 0.08 0.15 -0.04 1.87 0.81 2julA8 LYS 184 HB3 -0.36 0.02 0.00 -0.04 1.79 1.41 2julA8 LYS 184 HG2 -0.25 -0.01 0.04 -0.04 1.46 1.20 2julA8 LYS 184 HG3 -0.46 -0.00 0.08 -0.04 1.46 1.03 2julA8 LYS 184 HD2 -0.17 0.03 -0.01 -0.04 1.69 1.49 2julA8 LYS 184 HD3 -0.44 0.05 0.01 -0.04 1.68 1.25 2julA8 LYS 184 HE2 -0.11 0.05 -0.01 -0.04 2.99 2.89 2julA8 LYS 184 HE3 -0.26 -0.02 0.01 -0.04 2.99 2.69 2julA8 GLU 185 H -0.10 -0.11 -1.05 -0.55 8.60 6.80 2julA8 GLU 185 HA -0.08 0.16 0.56 -0.75 4.29 4.18 2julA8 GLU 185 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.04 2julA8 GLU 185 HB3 -0.05 0.08 0.03 -0.04 1.99 2.01 2julA8 GLU 185 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 2julA8 GLU 185 HG3 -0.04 0.04 0.00 -0.04 2.34 2.30 2julA8 GLU 186 H -0.05 0.09 0.13 -0.55 8.60 8.23 2julA8 GLU 186 HA -0.07 0.07 0.41 -0.75 4.29 3.94 2julA8 GLU 186 HB2 -0.14 0.15 0.17 -0.04 2.09 2.24 2julA8 GLU 186 HB3 -0.08 -0.04 0.19 -0.04 1.99 2.01 2julA8 GLU 186 HG2 -0.03 -0.10 0.19 -0.04 2.34 2.36 2julA8 GLU 186 HG3 -0.06 0.16 -0.22 -0.04 2.34 2.18 2julA8 MET 187 H -0.05 0.25 -0.81 -0.55 8.47 7.32 2julA8 MET 187 HA 0.01 0.15 0.49 -0.75 4.52 4.41 2julA8 MET 187 HB2 -0.06 -0.01 -0.01 -0.04 2.15 2.03 2julA8 MET 187 HB3 0.01 -0.00 -0.08 -0.04 2.03 1.91 2julA8 MET 187 HG2 0.07 -0.04 -0.13 -0.04 2.63 2.49 2julA8 MET 187 HG3 0.23 -0.04 -0.22 -0.04 2.56 2.48 2julA8 MET 187 HE3 -0.60 0.00 -0.10 -0.04 2.10 1.36 2julA8 LEU 188 H -0.06 0.44 -0.08 -0.55 8.37 8.12 2julA8 LEU 188 HA -0.03 -0.02 0.41 -0.75 4.35 3.95 2julA8 LEU 188 HB2 -0.07 0.25 0.32 -0.04 1.64 2.10 2julA8 LEU 188 HB3 -0.04 -0.00 0.01 -0.04 1.64 1.56 2julA8 LEU 188 HG -0.06 0.02 0.06 -0.04 1.64 1.62 2julA8 LEU 188 HD13 -0.06 -0.03 0.02 -0.04 0.93 0.83 2julA8 LEU 188 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.82 2julA8 ALA 189 H -0.03 0.41 -0.20 -0.55 8.40 8.03 2julA8 ALA 189 HA 0.01 0.02 0.36 -0.75 4.34 3.98 2julA8 ALA 189 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 2julA8 ILE 190 H -0.01 0.35 -0.40 -0.55 8.25 7.64 2julA8 ILE 190 HA 0.18 0.04 0.40 -0.75 4.18 4.05 2julA8 ILE 190 HB -0.01 0.10 0.25 -0.04 1.89 2.19 2julA8 ILE 190 HG12 -0.16 -0.02 0.10 -0.04 1.49 1.37 2julA8 ILE 190 HG13 -0.16 -0.00 0.09 -0.04 1.21 1.10 2julA8 ILE 190 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.56 2julA8 ILE 190 HD13 -0.28 0.01 -0.02 -0.04 0.88 0.55 2julA8 MET 191 H 0.03 0.58 -0.08 -0.55 8.47 8.45 2julA8 MET 191 HA 0.09 0.06 0.39 -0.75 4.52 4.31 2julA8 MET 191 HB2 0.01 0.13 0.14 -0.04 2.15 2.39 2julA8 MET 191 HB3 -0.06 -0.07 -0.09 -0.04 2.03 1.77 2julA8 MET 191 HG2 0.09 0.05 -0.01 -0.04 2.63 2.71 2julA8 MET 191 HG3 0.07 -0.11 -0.02 -0.04 2.56 2.45 2julA8 MET 191 HE3 0.06 0.02 -0.06 -0.04 2.10 2.07 2julA8 LYS 192 H 0.01 0.47 -0.48 -0.55 8.42 7.87 2julA8 LYS 192 HA -0.05 -0.03 0.44 -0.75 4.32 3.93 2julA8 LYS 192 HB2 0.01 0.15 0.21 -0.04 1.87 2.19 2julA8 LYS 192 HB3 0.01 -0.03 -0.05 -0.04 1.79 1.68 2julA8 LYS 192 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.39 2julA8 LYS 192 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.33 2julA8 LYS 192 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.49 2julA8 LYS 192 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 2julA8 LYS 192 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2julA8 LYS 192 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2julA8 SER 193 H 0.08 0.52 -0.17 -0.55 8.46 8.34 2julA8 SER 193 HA 0.01 -0.03 0.42 -0.75 4.49 4.14 2julA8 SER 193 HB2 0.07 0.04 0.10 -0.04 3.95 4.12 2julA8 SER 193 HB3 0.19 0.18 0.08 -0.04 3.93 4.34 2julA8 ILE 194 H 0.10 0.40 -0.28 -0.55 8.25 7.92 2julA8 ILE 194 HA -0.12 0.08 0.38 -0.75 4.18 3.76 2julA8 ILE 194 HB 0.21 0.12 0.18 -0.04 1.89 2.36 2julA8 ILE 194 HG12 0.11 0.12 0.06 -0.04 1.49 1.74 2julA8 ILE 194 HG13 0.16 -0.09 -0.03 -0.04 1.21 1.21 2julA8 ILE 194 HG23 0.16 0.00 -0.11 -0.04 0.93 0.95 2julA8 ILE 194 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.73 2julA8 TYR 195 H 0.29 0.44 -0.15 -0.55 8.29 8.32 2julA8 TYR 195 HA -0.01 0.05 0.38 -0.75 4.56 4.22 2julA8 TYR 195 HB2 0.00 0.10 0.18 -0.04 3.06 3.30 2julA8 TYR 195 HB3 -0.00 -0.01 -0.05 -0.04 2.98 2.87 2julA8 TYR 195 HD2 0.01 0.03 0.00 -0.04 7.15 7.16 2julA8 TYR 195 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 2julA8 ASP 196 H 0.09 0.37 -0.36 -0.55 8.40 7.96 2julA8 ASP 196 HA 0.02 0.00 0.44 -0.75 4.63 4.34 2julA8 ASP 196 HB2 0.01 0.09 0.19 -0.04 2.71 2.97 2julA8 ASP 196 HB3 -0.02 -0.07 -0.06 -0.04 2.70 2.51 2julA8 MET 197 H -0.05 0.65 -0.12 -0.55 8.47 8.40 2julA8 MET 197 HA -0.12 0.10 0.38 -0.75 4.52 4.12 2julA8 MET 197 HB2 -0.24 -0.09 0.10 -0.04 2.15 1.88 2julA8 MET 197 HB3 -0.21 0.15 0.17 -0.04 2.03 2.10 2julA8 MET 197 HG2 -0.24 0.07 -0.09 -0.04 2.63 2.32 2julA8 MET 197 HG3 -0.30 -0.07 0.03 -0.04 2.56 2.18 2julA8 MET 197 HE3 -0.33 0.01 -0.03 -0.04 2.10 1.70 2julA8 MET 198 H -0.10 0.37 -0.35 -0.55 8.47 7.84 2julA8 MET 198 HA -0.11 -0.01 0.36 -0.75 4.52 4.01 2julA8 MET 198 HB2 -0.14 -0.06 0.11 -0.04 2.15 2.02 2julA8 MET 198 HB3 -0.10 0.11 -0.01 -0.04 2.03 1.98 2julA8 MET 198 HG2 -0.08 0.01 -0.11 -0.04 2.63 2.41 2julA8 MET 198 HG3 -0.06 0.05 0.14 -0.04 2.56 2.66 2julA8 MET 198 HE3 -0.26 -0.02 -0.02 -0.04 2.10 1.76 2julA8 GLY 199 H -0.07 0.28 -0.68 -0.55 8.43 7.41 2julA8 GLY 199 HA2 -0.09 -0.07 0.45 -0.51 4.01 3.80 2julA8 GLY 199 HA3 -0.25 -0.00 0.55 -0.51 4.01 3.80 2julA8 ARG 200 H 0.03 0.09 0.16 -0.55 8.46 8.18 2julA8 ARG 200 HA 0.07 0.04 0.30 -0.75 4.34 4.00 2julA8 ARG 200 HB2 0.08 -0.02 0.16 -0.04 1.90 2.08 2julA8 ARG 200 HB3 0.21 -0.02 0.10 -0.04 1.80 2.05 2julA8 ARG 200 HG2 0.07 -0.03 0.02 -0.04 1.67 1.69 2julA8 ARG 200 HG3 0.10 0.03 -0.16 -0.04 1.67 1.59 2julA8 ARG 200 HD2 0.07 0.06 0.19 -0.04 3.22 3.49 2julA8 ARG 200 HD3 0.06 -0.03 0.10 -0.04 3.22 3.31 2julA8 HIS 201 H 0.35 -0.11 -0.95 -0.55 8.41 7.15 2julA8 HIS 201 HA 0.06 -0.04 0.38 -0.75 4.63 4.27 2julA8 HIS 201 HB2 0.05 0.21 0.27 -0.04 3.26 3.75 2julA8 HIS 201 HB3 0.06 -0.04 0.13 -0.04 3.20 3.30 2julA8 HIS 201 HD2 0.04 0.04 0.06 -0.04 6.97 7.07 2julA8 HIS 201 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.69 2julA8 THR 202 H 0.15 0.53 0.60 -0.55 8.28 9.02 2julA8 THR 202 HA 0.15 0.03 0.52 -0.75 4.39 4.33 2julA8 THR 202 HB -0.01 0.23 -0.22 -0.04 4.32 4.29 2julA8 THR 202 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 2julA8 TYR 203 H -0.38 0.10 0.00 -0.55 8.29 7.46 2julA8 TYR 203 HA 0.01 0.16 0.59 -0.75 4.56 4.57 2julA8 TYR 203 HB2 0.01 -0.03 0.12 -0.04 3.06 3.12 2julA8 TYR 203 HB3 0.01 0.12 -0.08 -0.04 2.98 2.98 2julA8 TYR 203 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.94 2julA8 TYR 203 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2julA8 PRO 204 HA -0.12 0.02 0.52 -0.51 4.44 4.35 2julA8 PRO 204 HB2 -0.02 0.03 -0.00 -0.04 2.28 2.25 2julA8 PRO 204 HB3 -0.07 0.03 0.07 -0.04 2.02 2.00 2julA8 PRO 204 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 2julA8 PRO 204 HG3 -0.07 0.06 0.01 -0.04 2.03 1.99 2julA8 PRO 204 HD2 0.02 0.18 0.04 -0.04 3.68 3.87 2julA8 PRO 204 HD3 -0.06 0.07 -0.08 -0.04 3.65 3.55 2julA8 ILE 205 H -0.01 0.15 0.23 -0.55 8.25 8.07 2julA8 ILE 205 HA 0.03 0.21 0.79 -0.75 4.18 4.47 2julA8 ILE 205 HB 0.04 -0.01 0.17 -0.04 1.89 2.06 2julA8 ILE 205 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.32 2julA8 ILE 205 HG13 0.05 -0.01 0.02 -0.04 1.21 1.24 2julA8 ILE 205 HG23 0.11 0.05 -0.04 -0.04 0.93 1.00 2julA8 ILE 205 HD13 0.01 0.00 0.05 -0.04 0.88 0.90 2julA8 LEU 206 H 0.00 -0.04 -0.26 -0.55 8.37 7.53 2julA8 LEU 206 HA 0.01 0.10 0.45 -0.75 4.35 4.16 2julA8 LEU 206 HB2 0.01 0.07 -0.01 -0.04 1.64 1.66 2julA8 LEU 206 HB3 0.01 -0.12 0.17 -0.04 1.64 1.66 2julA8 LEU 206 HG -0.01 -0.10 0.04 -0.04 1.64 1.53 2julA8 LEU 206 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 2julA8 LEU 206 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 2julA8 ARG 207 H 0.02 0.09 0.10 -0.55 8.46 8.12 2julA8 ARG 207 HA 0.02 0.12 0.75 -0.75 4.34 4.48 2julA8 ARG 207 HB2 0.02 -0.02 0.21 -0.04 1.90 2.07 2julA8 ARG 207 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 2julA8 ARG 207 HG2 0.01 0.04 -0.01 -0.04 1.67 1.68 2julA8 ARG 207 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.57 2julA8 ARG 207 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2julA8 ARG 207 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2julA8 GLU 208 H 0.02 0.19 0.07 -0.55 8.60 8.34 2julA8 GLU 208 HA 0.03 0.02 0.32 -0.75 4.29 3.91 2julA8 GLU 208 HB2 0.02 -0.06 -0.32 -0.04 2.09 1.69 2julA8 GLU 208 HB3 0.03 0.11 -0.01 -0.04 1.99 2.07 2julA8 GLU 208 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.31 2julA8 GLU 208 HG3 0.03 -0.14 0.15 -0.04 2.34 2.34 2julA8 ASP 209 H 0.04 0.19 0.15 -0.55 8.40 8.24 2julA8 ASP 209 HA 0.08 0.15 0.65 -0.75 4.63 4.75 2julA8 ASP 209 HB2 0.16 -0.02 -0.05 -0.04 2.71 2.75 2julA8 ASP 209 HB3 0.06 0.10 -0.20 -0.04 2.70 2.63 2julA8 ALA 210 H 0.14 0.20 0.01 -0.55 8.40 8.20 2julA8 ALA 210 HA -0.01 0.13 0.49 -0.75 4.34 4.20 2julA8 ALA 210 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 2julA8 PRO 211 HA -0.08 0.13 0.48 -0.51 4.44 4.46 2julA8 PRO 211 HB2 -0.35 0.01 -0.09 -0.04 2.28 1.81 2julA8 PRO 211 HB3 -1.00 0.14 0.09 -0.04 2.02 1.21 2julA8 PRO 211 HG2 -0.48 0.05 0.05 -0.04 2.03 1.60 2julA8 PRO 211 HG3 -1.95 0.13 0.06 -0.04 2.03 0.23 2julA8 PRO 211 HD2 -0.23 0.12 0.21 -0.04 3.68 3.74 2julA8 PRO 211 HD3 -0.34 0.20 0.12 -0.04 3.65 3.58 2julA8 LEU 212 H -0.12 0.20 -0.15 -0.55 8.37 7.75 2julA8 LEU 212 HA -0.03 0.02 0.31 -0.75 4.35 3.89 2julA8 LEU 212 HB2 -0.05 0.03 0.08 -0.04 1.64 1.67 2julA8 LEU 212 HB3 -0.03 0.04 -0.06 -0.04 1.64 1.56 2julA8 LEU 212 HG -0.01 0.02 -0.19 -0.04 1.64 1.42 2julA8 LEU 212 HD13 -0.03 -0.02 0.07 -0.04 0.93 0.91 2julA8 LEU 212 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2julA8 GLU 213 H 0.01 0.23 -1.00 -0.55 8.60 7.30 2julA8 GLU 213 HA 0.02 0.05 0.43 -0.75 4.29 4.05 2julA8 GLU 213 HB2 0.03 0.05 0.07 -0.04 2.09 2.21 2julA8 GLU 213 HB3 0.07 0.03 0.07 -0.04 1.99 2.11 2julA8 GLU 213 HG2 0.00 -0.01 -0.08 -0.04 2.34 2.22 2julA8 GLU 213 HG3 0.01 -0.03 0.04 -0.04 2.34 2.33 2julA8 HIS 214 H 0.14 0.49 0.10 -0.55 8.41 8.60 2julA8 HIS 214 HA 0.05 0.08 0.45 -0.75 4.63 4.46 2julA8 HIS 214 HB2 0.05 0.05 0.23 -0.04 3.26 3.55 2julA8 HIS 214 HB3 0.07 -0.01 -0.00 -0.04 3.20 3.21 2julA8 HIS 214 HD2 0.00 -0.01 0.01 -0.04 6.97 6.94 2julA8 HIS 214 HE1 -0.10 0.02 -0.04 -0.04 7.75 7.58 2julA8 VAL 215 H 0.13 0.31 -0.16 -0.55 8.24 7.97 2julA8 VAL 215 HA 0.19 0.05 0.35 -0.75 4.13 3.96 2julA8 VAL 215 HB 0.03 0.10 0.01 -0.04 2.12 2.22 2julA8 VAL 215 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2julA8 VAL 215 HG23 0.04 0.02 -0.10 -0.04 0.95 0.88 2julA8 GLU 216 H 0.07 0.41 -0.41 -0.55 8.60 8.13 2julA8 GLU 216 HA 0.10 -0.02 0.39 -0.75 4.29 4.01 2julA8 GLU 216 HB2 0.03 0.04 0.13 -0.04 2.09 2.26 2julA8 GLU 216 HB3 0.04 0.19 0.18 -0.04 1.99 2.35 2julA8 GLU 216 HG2 0.04 0.02 -0.25 -0.04 2.34 2.11 2julA8 GLU 216 HG3 0.05 -0.06 0.02 -0.04 2.34 2.32 2julA8 ARG 217 H 0.05 0.47 -0.22 -0.55 8.46 8.22 2julA8 ARG 217 HA 0.02 0.05 0.44 -0.75 4.34 4.09 2julA8 ARG 217 HB2 -0.06 0.03 0.13 -0.04 1.90 1.97 2julA8 ARG 217 HB3 -0.06 0.12 0.13 -0.04 1.80 1.95 2julA8 ARG 217 HG2 -0.05 -0.03 -0.11 -0.04 1.67 1.44 2julA8 ARG 217 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2julA8 ARG 217 HD2 -0.15 0.01 0.00 -0.04 3.22 3.03 2julA8 ARG 217 HD3 -0.12 -0.01 -0.05 -0.04 3.22 3.01 2julA8 PHE 218 H 0.23 0.41 -0.29 -0.55 8.34 8.14 2julA8 PHE 218 HA 0.02 0.06 0.43 -0.75 4.62 4.38 2julA8 PHE 218 HB2 0.12 0.06 0.06 -0.04 3.15 3.35 2julA8 PHE 218 HB3 0.17 0.04 0.12 -0.04 3.06 3.35 2julA8 PHE 218 HD2 0.12 0.01 -0.28 -0.04 7.28 7.08 2julA8 PHE 218 HE2 0.01 -0.04 -0.10 -0.04 7.38 7.21 2julA8 PHE 218 HZ -0.19 0.00 -0.09 -0.04 7.32 7.01 2julA8 PHE 219 H 0.44 0.72 -0.03 -0.55 8.34 8.92 2julA8 PHE 219 HA 0.19 -0.06 0.37 -0.75 4.62 4.38 2julA8 PHE 219 HB2 0.13 0.13 0.11 -0.04 3.15 3.47 2julA8 PHE 219 HB3 0.07 0.07 -0.08 -0.04 3.06 3.08 2julA8 PHE 219 HD2 0.13 0.06 -0.05 -0.04 7.28 7.38 2julA8 PHE 219 HE2 0.07 0.01 -0.05 -0.04 7.38 7.38 2julA8 PHE 219 HZ 0.06 -0.02 0.18 -0.04 7.32 7.50 2julA8 GLN 220 H 0.14 0.34 -0.52 -0.55 8.47 7.89 2julA8 GLN 220 HA 0.05 0.00 0.38 -0.75 4.36 4.04 2julA8 GLN 220 HB2 0.05 0.05 0.11 -0.04 2.15 2.32 2julA8 GLN 220 HB3 0.01 0.11 0.15 -0.04 2.02 2.26 2julA8 GLN 220 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.26 2julA8 GLN 220 HG3 -0.02 0.04 -0.22 -0.04 2.39 2.15 2julA8 GLN 220 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 2julA8 GLN 220 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 2julA8 LYS 221 H -0.08 0.31 -0.30 -0.55 8.42 7.79 2julA8 LYS 221 HA -0.11 0.09 0.63 -0.75 4.32 4.17 2julA8 LYS 221 HB2 -0.22 0.10 0.16 -0.04 1.87 1.87 2julA8 LYS 221 HB3 -0.24 -0.06 0.03 -0.04 1.79 1.48 2julA8 LYS 221 HG2 -0.11 -0.01 0.08 -0.04 1.46 1.38 2julA8 LYS 221 HG3 -0.09 -0.01 -0.01 -0.04 1.46 1.31 2julA8 LYS 221 HD2 -0.15 0.00 0.02 -0.04 1.69 1.52 2julA8 LYS 221 HD3 -0.12 -0.06 0.05 -0.04 1.68 1.51 2julA8 LYS 221 HE2 -0.07 0.03 0.01 -0.04 2.99 2.91 2julA8 LYS 221 HE3 -0.07 -0.06 0.01 -0.04 2.99 2.83 2julA8 MET 222 H -0.18 0.07 -0.56 -0.55 8.47 7.25 2julA8 MET 222 HA -0.21 0.17 0.75 -0.75 4.52 4.47 2julA8 MET 222 HB2 -0.39 0.13 0.02 -0.04 2.15 1.88 2julA8 MET 222 HB3 -0.31 -0.11 0.12 -0.04 2.03 1.68 2julA8 MET 222 HG2 0.13 -0.10 -0.06 -0.04 2.63 2.56 2julA8 MET 222 HG3 -0.12 -0.04 0.05 -0.04 2.56 2.41 2julA8 MET 222 HE3 -0.44 -0.01 -0.07 -0.04 2.10 1.54 2julA8 ASP 223 H -0.41 -0.09 0.03 -0.55 8.40 7.38 2julA8 ASP 223 HA -0.28 -0.08 0.08 -0.75 4.63 3.59 2julA8 ASP 223 HB2 -1.47 -0.12 0.02 -0.04 2.71 1.11 2julA8 ASP 223 HB3 -0.22 0.29 -0.03 -0.04 2.70 2.70 2julA8 ARG 224 H -0.05 0.01 0.13 -0.55 8.46 8.00 2julA8 ARG 224 HA -0.01 -0.06 0.45 -0.75 4.34 3.97 2julA8 ARG 224 HB2 -0.06 0.28 0.06 -0.04 1.90 2.14 2julA8 ARG 224 HB3 -0.03 -0.10 0.09 -0.04 1.80 1.72 2julA8 ARG 224 HG2 -0.01 -0.15 0.07 -0.04 1.67 1.54 2julA8 ARG 224 HG3 -0.06 0.40 -0.16 -0.04 1.67 1.81 2julA8 ARG 224 HD2 -0.02 0.09 0.03 -0.04 3.22 3.27 2julA8 ARG 224 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2julA8 ASN 225 H -0.00 0.32 0.17 -0.55 8.53 8.48 2julA8 ASN 225 HA -0.01 0.12 0.37 -0.75 4.76 4.48 2julA8 ASN 225 HB2 -0.00 -0.21 0.08 -0.04 2.88 2.70 2julA8 ASN 225 HB3 -0.02 0.24 0.10 -0.04 2.79 3.07 2julA8 ASN 225 HD21 0.01 0.06 -0.57 -0.04 7.03 6.49 2julA8 ASN 225 HD22 0.01 -0.23 -0.37 -0.04 7.74 7.12 2julA8 GLN 226 H -0.00 0.17 0.11 -0.55 8.47 8.21 2julA8 GLN 226 HA 0.01 0.10 0.37 -0.75 4.36 4.08 2julA8 GLN 226 HB2 0.00 -0.00 0.15 -0.04 2.15 2.26 2julA8 GLN 226 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.96 2julA8 GLN 226 HG2 0.00 -0.01 0.06 -0.04 2.40 2.42 2julA8 GLN 226 HG3 0.01 0.02 0.20 -0.04 2.39 2.57 2julA8 GLN 226 HE21 0.00 -0.01 0.04 -0.04 6.97 6.97 2julA8 GLN 226 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 2julA8 ASP 227 H 0.01 -0.13 -1.53 -0.55 8.40 6.20 2julA8 ASP 227 HA 0.03 0.21 0.66 -0.75 4.63 4.76 2julA8 ASP 227 HB2 0.04 -0.18 0.20 -0.04 2.71 2.73 2julA8 ASP 227 HB3 0.02 0.11 -0.21 -0.04 2.70 2.58 2julA8 GLY 228 H 0.06 -0.07 0.19 -0.55 8.43 8.07 2julA8 GLY 228 HA2 0.10 0.19 0.82 -0.51 4.01 4.61 2julA8 GLY 228 HA3 0.12 0.03 0.32 -0.51 4.01 3.97 2julA8 VAL 229 H 0.09 -0.18 0.19 -0.55 8.24 7.79 2julA8 VAL 229 HA 0.26 0.06 0.73 -0.75 4.13 4.42 2julA8 VAL 229 HB 0.10 0.22 0.05 -0.04 2.12 2.45 2julA8 VAL 229 HG13 0.08 -0.04 0.03 -0.04 0.97 1.00 2julA8 VAL 229 HG23 0.06 -0.04 -0.09 -0.04 0.95 0.84 2julA8 VAL 230 H 0.19 0.65 0.23 -0.55 8.24 8.77 2julA8 VAL 230 HA 0.06 0.15 0.82 -0.75 4.13 4.40 2julA8 VAL 230 HB 0.02 0.00 0.01 -0.04 2.12 2.11 2julA8 VAL 230 HG13 0.19 0.03 -0.12 -0.04 0.97 1.04 2julA8 VAL 230 HG23 0.48 0.01 -0.25 -0.04 0.95 1.14 2julA8 THR 231 H 0.10 0.14 0.22 -0.55 8.28 8.19 2julA8 THR 231 HA 0.28 0.29 1.00 -0.75 4.39 5.21 2julA8 THR 231 HB 0.03 -0.07 0.14 -0.04 4.32 4.37 2julA8 THR 231 HG23 0.01 0.02 0.09 -0.04 1.22 1.31 2julA8 ILE 232 H -0.15 0.39 0.21 -0.55 8.25 8.15 2julA8 ILE 232 HA -1.43 0.10 0.34 -0.75 4.18 2.43 2julA8 ILE 232 HB -0.50 0.12 0.18 -0.04 1.89 1.64 2julA8 ILE 232 HG12 -0.37 -0.04 0.05 -0.04 1.49 1.09 2julA8 ILE 232 HG13 -1.11 0.04 0.06 -0.04 1.21 0.16 2julA8 ILE 232 HG23 -0.17 -0.02 -0.17 -0.04 0.93 0.53 2julA8 ILE 232 HD13 -0.17 0.03 0.00 -0.04 0.88 0.70 2julA8 ASP 233 H -0.10 -0.12 -1.08 -0.55 8.40 6.55 2julA8 ASP 233 HA -0.07 0.15 0.56 -0.75 4.63 4.51 2julA8 ASP 233 HB2 -0.04 0.04 0.04 -0.04 2.71 2.71 2julA8 ASP 233 HB3 -0.02 -0.12 0.12 -0.04 2.70 2.64 2julA8 GLU 234 H 0.00 0.02 0.13 -0.55 8.60 8.20 2julA8 GLU 234 HA -0.03 0.13 0.39 -0.75 4.29 4.02 2julA8 GLU 234 HB2 0.05 -0.09 0.03 -0.04 2.09 2.04 2julA8 GLU 234 HB3 -0.04 0.27 0.06 -0.04 1.99 2.24 2julA8 GLU 234 HG2 -0.01 0.09 0.06 -0.04 2.34 2.43 2julA8 GLU 234 HG3 0.02 -0.26 0.24 -0.04 2.34 2.30 2julA8 PHE 235 H 0.10 0.37 -0.74 -0.55 8.34 7.51 2julA8 PHE 235 HA 0.01 0.07 0.40 -0.75 4.62 4.35 2julA8 PHE 235 HB2 -0.11 0.01 -0.17 -0.04 3.15 2.85 2julA8 PHE 235 HB3 -0.26 0.11 0.00 -0.04 3.06 2.87 2julA8 PHE 235 HD2 0.18 -0.03 -0.16 -0.04 7.28 7.22 2julA8 PHE 235 HE2 0.13 0.01 -0.08 -0.04 7.38 7.39 2julA8 PHE 235 HZ -0.09 0.04 -0.15 -0.04 7.32 7.07 2julA8 LEU 236 H 0.01 0.48 -0.03 -0.55 8.37 8.28 2julA8 LEU 236 HA -0.05 0.04 0.45 -0.75 4.35 4.04 2julA8 LEU 236 HB2 -0.07 0.15 0.26 -0.04 1.64 1.94 2julA8 LEU 236 HB3 -0.09 -0.02 -0.01 -0.04 1.64 1.48 2julA8 LEU 236 HG -0.09 -0.03 0.04 -0.04 1.64 1.52 2julA8 LEU 236 HD13 -0.07 -0.03 0.04 -0.04 0.93 0.83 2julA8 LEU 236 HD23 -0.18 -0.01 0.01 -0.04 0.89 0.66 2julA8 GLU 237 H -0.05 0.59 -0.16 -0.55 8.60 8.43 2julA8 GLU 237 HA -0.06 0.05 0.47 -0.75 4.29 3.99 2julA8 GLU 237 HB2 -0.05 0.04 0.07 -0.04 2.09 2.11 2julA8 GLU 237 HB3 -0.06 0.09 -0.02 -0.04 1.99 1.96 2julA8 GLU 237 HG2 -0.05 0.01 0.06 -0.04 2.34 2.32 2julA8 GLU 237 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.27 2julA8 THR 238 H -0.12 0.24 -0.51 -0.55 8.28 7.35 2julA8 THR 238 HA -0.14 0.12 0.58 -0.75 4.39 4.19 2julA8 THR 238 HB -0.28 0.01 0.25 -0.04 4.32 4.26 2julA8 THR 238 HG23 -0.36 -0.02 -0.18 -0.04 1.22 0.62 2julA8 CYS 239 H -0.21 0.60 -0.04 -0.55 8.50 8.30 2julA8 CYS 239 HA -0.17 -0.04 0.37 -0.75 4.58 3.98 2julA8 CYS 239 HB2 -0.14 -0.13 0.05 -0.04 2.97 2.72 2julA8 CYS 239 HB3 -0.24 0.19 0.14 -0.04 2.97 3.02 2julA8 GLN 240 H -0.10 0.26 -0.62 -0.55 8.47 7.46 2julA8 GLN 240 HA -0.04 0.00 0.38 -0.75 4.36 3.94 2julA8 GLN 240 HB2 -0.06 0.09 0.18 -0.04 2.15 2.32 2julA8 GLN 240 HB3 -0.04 -0.03 -0.05 -0.04 2.02 1.86 2julA8 GLN 240 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.27 2julA8 GLN 240 HG3 -0.05 -0.06 -0.02 -0.04 2.39 2.22 2julA8 GLN 240 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2julA8 GLN 240 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2julA8 LYS 241 H -0.08 0.40 -0.16 -0.55 8.42 8.02 2julA8 LYS 241 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 2julA8 LYS 241 HB2 -0.09 0.12 0.24 -0.04 1.87 2.10 2julA8 LYS 241 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.71 2julA8 LYS 241 HG2 -0.05 -0.08 0.10 -0.04 1.46 1.38 2julA8 LYS 241 HG3 -0.06 0.09 0.19 -0.04 1.46 1.64 2julA8 LYS 241 HD2 -0.09 0.10 0.10 -0.04 1.69 1.77 2julA8 LYS 241 HD3 -0.07 -0.03 0.10 -0.04 1.68 1.64 2julA8 LYS 241 HE2 -0.05 -0.07 0.04 -0.04 2.99 2.88 2julA8 LYS 241 HE3 -0.05 -0.04 0.03 -0.04 2.99 2.88 2julA8 ASP 242 H -0.09 0.33 -0.11 -0.55 8.40 7.99 2julA8 ASP 242 HA -0.04 0.18 0.79 -0.75 4.63 4.80 2julA8 ASP 242 HB2 -0.07 0.07 0.10 -0.04 2.71 2.77 2julA8 ASP 242 HB3 -0.09 -0.05 0.29 -0.04 2.70 2.81 2julA8 GLU 243 H -0.03 0.42 -0.08 -0.55 8.60 8.36 2julA8 GLU 243 HA -0.04 0.20 0.47 -0.75 4.29 4.18 2julA8 GLU 243 HB2 -0.02 0.19 0.19 -0.04 2.09 2.41 2julA8 GLU 243 HB3 -0.01 -0.06 0.23 -0.04 1.99 2.11 2julA8 GLU 243 HG2 0.00 -0.07 0.11 -0.04 2.34 2.35 2julA8 GLU 243 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 2julA8 ASN 244 H -0.04 0.82 0.00 -0.55 8.53 8.77 2julA8 ASN 244 HA 0.00 0.16 0.70 -0.75 4.76 4.87 2julA8 ASN 244 HB2 -0.02 -0.04 -0.20 -0.04 2.88 2.58 2julA8 ASN 244 HB3 -0.01 -0.00 -0.08 -0.04 2.79 2.67 2julA8 ASN 244 HD21 -0.01 -0.09 -0.32 -0.04 7.03 6.57 2julA8 ASN 244 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 2julA8 ILE 245 H -0.04 0.33 0.29 -0.55 8.25 8.27 2julA8 ILE 245 HA -0.00 0.16 0.62 -0.75 4.18 4.20 2julA8 ILE 245 HB -0.07 0.05 0.20 -0.04 1.89 2.03 2julA8 ILE 245 HG12 -0.09 0.06 -0.01 -0.04 1.49 1.41 2julA8 ILE 245 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.13 2julA8 ILE 245 HG23 -0.15 -0.03 -0.04 -0.04 0.93 0.67 2julA8 ILE 245 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 2julA8 MET 246 H -0.06 0.26 0.11 -0.55 8.47 8.24 2julA8 MET 246 HA 0.05 0.09 0.44 -0.75 4.52 4.34 2julA8 MET 246 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 2julA8 MET 246 HB3 -0.03 0.03 -0.01 -0.04 2.03 1.99 2julA8 MET 246 HG2 -0.22 0.04 0.01 -0.04 2.63 2.41 2julA8 MET 246 HG3 -0.32 0.04 0.01 -0.04 2.56 2.24 2julA8 MET 246 HE3 -0.88 0.02 -0.10 -0.04 2.10 1.10 2julA8 ASN 247 H 0.02 0.04 -0.69 -0.55 8.53 7.35 2julA8 ASN 247 HA 0.07 0.08 0.34 -0.75 4.76 4.49 2julA8 ASN 247 HB2 0.03 0.04 -0.05 -0.04 2.88 2.86 2julA8 ASN 247 HB3 0.03 0.17 -0.04 -0.04 2.79 2.91 2julA8 ASN 247 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2julA8 ASN 247 HD22 0.04 0.01 0.00 -0.04 7.74 7.75 2julA8 SER 248 H 0.07 0.28 -0.51 -0.55 8.46 7.75 2julA8 SER 248 HA 0.11 0.06 0.44 -0.75 4.49 4.35 2julA8 SER 248 HB2 0.09 -0.03 0.06 -0.04 3.95 4.03 2julA8 SER 248 HB3 0.06 0.09 0.19 -0.04 3.93 4.23 2julA8 MET 249 H 0.15 0.26 -0.26 -0.55 8.47 8.07 2julA8 MET 249 HA 0.34 0.03 0.30 -0.75 4.52 4.43 2julA8 MET 249 HB2 0.24 -0.05 0.11 -0.04 2.15 2.42 2julA8 MET 249 HB3 0.21 0.16 0.12 -0.04 2.03 2.47 2julA8 MET 249 HG2 0.43 0.03 -0.10 -0.04 2.63 2.94 2julA8 MET 249 HG3 0.37 -0.05 -0.04 -0.04 2.56 2.79 2julA8 MET 249 HE3 0.18 -0.02 -0.04 -0.04 2.10 2.18 2julA8 GLN 250 H 0.17 0.40 -0.28 -0.55 8.47 8.21 2julA8 GLN 250 HA 0.21 0.06 0.39 -0.75 4.36 4.26 2julA8 GLN 250 HB2 0.14 0.01 0.10 -0.04 2.15 2.36 2julA8 GLN 250 HB3 0.12 0.06 0.00 -0.04 2.02 2.17 2julA8 GLN 250 HG2 0.12 0.02 -0.03 -0.04 2.40 2.47 2julA8 GLN 250 HG3 0.15 0.02 0.00 -0.04 2.39 2.52 2julA8 GLN 250 HE21 0.15 -0.00 -0.08 -0.04 6.97 6.99 2julA8 GLN 250 HE22 0.22 -0.05 -0.13 -0.04 7.69 7.69 2julA8 LEU 251 H 0.14 0.44 -0.14 -0.55 8.37 8.27 2julA8 LEU 251 HA 0.10 0.04 0.47 -0.75 4.35 4.20 2julA8 LEU 251 HB2 0.10 0.02 0.13 -0.04 1.64 1.85 2julA8 LEU 251 HB3 0.14 0.03 0.15 -0.04 1.64 1.91 2julA8 LEU 251 HG 0.11 0.03 -0.09 -0.04 1.64 1.65 2julA8 LEU 251 HD13 0.07 -0.01 0.06 -0.04 0.93 1.01 2julA8 LEU 251 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 2julA8 PHE 252 H 0.28 0.86 -0.20 -0.55 8.34 8.72 2julA8 PHE 252 HA 0.05 0.03 0.44 -0.75 4.62 4.39 2julA8 PHE 252 HB2 0.09 -0.08 0.02 -0.04 3.15 3.14 2julA8 PHE 252 HB3 0.11 0.05 0.04 -0.04 3.06 3.22 2julA8 PHE 252 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 2julA8 PHE 252 HE2 -0.04 -0.05 -0.03 -0.04 7.38 7.22 2julA8 PHE 252 HZ -0.08 -0.04 -0.04 -0.04 7.32 7.11 2julA8 GLU 253 H 0.15 0.23 -0.65 -0.55 8.60 7.78 2julA8 GLU 253 HA -0.16 0.04 0.54 -0.75 4.29 3.96 2julA8 GLU 253 HB2 0.21 -0.07 0.02 -0.04 2.09 2.21 2julA8 GLU 253 HB3 0.18 0.13 0.15 -0.04 1.99 2.40 2julA8 GLU 253 HG2 0.26 -0.09 -0.07 -0.04 2.34 2.40 2julA8 GLU 253 HG3 0.17 0.06 -0.31 -0.04 2.34 2.22 2julA8 ASN 254 H 0.06 0.27 -0.18 -0.55 8.53 8.14 2julA8 ASN 254 HA 0.07 -0.04 0.34 -0.75 4.76 4.37 2julA8 ASN 254 HB2 0.06 -0.01 0.20 -0.04 2.88 3.10 2julA8 ASN 254 HB3 0.04 0.01 0.20 -0.04 2.79 2.99 2julA8 ASN 254 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 2julA8 ASN 254 HD22 0.05 -0.02 0.03 -0.04 7.74 7.76 2julA8 VAL 255 H -0.01 0.27 -0.09 -0.55 8.24 7.86 2julA8 VAL 255 HA -0.05 0.16 0.50 -0.75 4.13 3.99 2julA8 VAL 255 HB 0.06 0.02 -0.36 -0.04 2.12 1.79 2julA8 VAL 255 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.77 2julA8 VAL 255 HG23 0.25 -0.01 0.07 -0.04 0.95 1.23 2julA8 ILE 256 H -0.09 0.26 0.03 -0.55 8.25 7.90 2julA8 ILE 256 HA -0.02 0.19 0.61 -0.75 4.18 4.20 2julA8 ILE 256 HB -0.28 0.11 -0.24 -0.04 1.89 1.45 2julA8 ILE 256 HG12 -0.04 -0.01 0.06 -0.04 1.49 1.47 2julA8 ILE 256 HG13 -0.01 -0.00 0.05 -0.04 1.21 1.21 2julA8 ILE 256 HG23 -0.24 0.01 -0.01 -0.04 0.93 0.64 2julA8 ILE 256 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.71