============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 4 0.840 6.249 9.680 -5.266 -99.200 -91.000 HIS 13 0.900 8.649 18.392 6.772 -99.200 -91.000 PHE 15 1.000 -2.015 12.827 7.676 -99.200 -91.000 TYR 20 0.840 0.717 13.784 16.068 -99.200 -91.000 TYR 26 0.840 2.465 21.896 25.544 -99.200 -91.000 PHE 27 1.000 8.007 19.784 20.917 -99.200 -91.000 TRP 32 1.040 6.153 21.052 14.402 -99.200 -91.000 TRP6 32 1.020 5.334 19.324 15.795 -99.200 -91.000 PHE 39 1.000 7.928 10.107 10.481 -99.200 -91.000 TYR 49 0.840 0.171 0.529 2.522 -99.200 -91.000 PHE 50 1.000 -0.702 11.725 3.406 -99.200 -91.000 PHE 57 1.000 6.257 13.690 14.260 -99.200 -91.000 TYR 60 0.840 11.984 10.309 14.581 -99.200 -91.000 PHE 75 1.000 -6.809 14.460 24.196 -99.200 -91.000 TYR 77 0.840 -2.587 7.631 15.429 -99.200 -91.000 HIS 94 0.900 -38.903 0.355 20.063 -99.200 -91.000 TYR 95 0.840 -32.027 -0.949 16.488 -99.200 -91.000 TYR 101 0.840 -28.055 -0.353 21.889 -99.200 -91.000 PHE 108 1.000 -10.439 4.554 18.914 -99.200 -91.000 TYR 112 0.840 -3.557 9.599 27.211 -99.200 -91.000 TYR 114 0.840 2.975 12.998 32.381 -99.200 -91.000 HIS 118 0.900 -4.931 23.219 32.286 -99.200 -91.000 TRP 130 1.040 -18.522 10.025 21.780 -99.200 -91.000 TRP6 130 1.020 -18.049 11.119 23.801 -99.200 -91.000 TYR 138 0.840 -11.453 16.512 25.385 -99.200 -91.000 PHE 144 1.000 -21.433 0.896 36.884 -99.200 -91.000 PHE 156 1.000 -31.162 -0.501 31.440 -99.200 -91.000 PHE 166 1.000 -22.339 -8.542 41.759 -99.200 -91.000 TRP 172 1.040 -30.172 -0.368 41.887 -99.200 -91.000 TRP6 172 1.020 -29.651 -1.923 40.175 -99.200 -91.000 TRP 180 1.040 -28.619 1.215 27.496 -99.200 -91.000 TRP6 180 1.020 -27.001 -0.497 27.393 -99.200 -91.000 TRP 183 1.040 -22.399 6.021 28.125 -99.200 -91.000 TRP6 183 1.020 -21.399 4.011 28.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3deeA1 LEU 31 HA -0.01 -0.09 0.20 -0.75 4.35 3.70 3deeA1 LEU 31 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 3deeA1 LEU 31 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.68 3deeA1 LEU 31 HG -0.03 0.01 -0.03 -0.04 1.64 1.56 3deeA1 LEU 31 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.83 3deeA1 LEU 31 HD23 -0.03 0.00 -0.23 -0.04 0.89 0.59 3deeA1 ASN 32 H 0.01 0.06 0.10 -0.55 8.53 8.16 3deeA1 ASN 32 HA 0.01 0.20 0.41 -0.75 4.76 4.63 3deeA1 ASN 32 HB2 0.03 -0.10 0.21 -0.04 2.88 2.99 3deeA1 ASN 32 HB3 0.02 0.13 0.13 -0.04 2.79 3.02 3deeA1 ASN 32 HD21 0.07 0.05 0.04 -0.04 7.03 7.15 3deeA1 ASN 32 HD22 0.03 0.09 0.07 -0.04 7.74 7.88 3deeA1 VAL 33 H 0.02 0.18 0.18 -0.55 8.24 8.08 3deeA1 VAL 33 HA -0.00 0.15 0.44 -0.75 4.13 3.96 3deeA1 VAL 33 HB 0.01 0.05 0.15 -0.04 2.12 2.29 3deeA1 VAL 33 HG13 0.04 0.01 0.03 -0.04 0.97 1.00 3deeA1 VAL 33 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 3deeA1 TYR 34 H 0.13 0.06 -0.17 -0.55 8.29 7.76 3deeA1 TYR 34 HA -0.02 0.12 0.54 -0.75 4.56 4.44 3deeA1 TYR 34 HB2 -0.02 0.03 0.08 -0.04 3.06 3.10 3deeA1 TYR 34 HB3 -0.02 -0.03 0.07 -0.04 2.98 2.96 3deeA1 TYR 34 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.03 3deeA1 TYR 34 HE2 -0.03 0.04 -0.03 -0.04 6.85 6.79 3deeA1 ILE 35 H 0.03 0.07 -0.19 -0.55 8.25 7.61 3deeA1 ILE 35 HA -0.20 0.10 0.39 -0.75 4.18 3.72 3deeA1 ILE 35 HB -0.02 0.09 -0.01 -0.04 1.89 1.91 3deeA1 ILE 35 HG12 0.08 -0.16 0.04 -0.04 1.49 1.42 3deeA1 ILE 35 HG13 0.02 0.03 0.04 -0.04 1.21 1.25 3deeA1 ILE 35 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.79 3deeA1 ILE 35 HD13 0.03 0.03 -0.02 -0.04 0.88 0.88 3deeA1 ARG 36 H -0.06 0.37 -0.32 -0.55 8.46 7.90 3deeA1 ARG 36 HA -0.08 0.08 0.44 -0.75 4.34 4.02 3deeA1 ARG 36 HB2 -0.04 0.05 0.08 -0.04 1.90 1.95 3deeA1 ARG 36 HB3 -0.06 -0.03 -0.03 -0.04 1.80 1.64 3deeA1 ARG 36 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.52 3deeA1 ARG 36 HG3 -0.04 0.17 -0.09 -0.04 1.67 1.67 3deeA1 ARG 36 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.07 3deeA1 ARG 36 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.07 3deeA1 LEU 37 H -0.10 0.38 -0.20 -0.55 8.37 7.90 3deeA1 LEU 37 HA -0.07 0.03 0.51 -0.75 4.35 4.06 3deeA1 LEU 37 HB2 -0.05 0.06 0.17 -0.04 1.64 1.78 3deeA1 LEU 37 HB3 -0.14 0.08 0.24 -0.04 1.64 1.77 3deeA1 LEU 37 HG -0.09 0.00 -0.15 -0.04 1.64 1.36 3deeA1 LEU 37 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 3deeA1 LEU 37 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 3deeA1 ILE 38 H -0.31 0.59 -0.04 -0.55 8.25 7.94 3deeA1 ILE 38 HA -0.10 0.00 0.36 -0.75 4.18 3.69 3deeA1 ILE 38 HB -0.08 0.02 0.03 -0.04 1.89 1.81 3deeA1 ILE 38 HG12 -0.37 0.06 0.18 -0.04 1.49 1.31 3deeA1 ILE 38 HG13 -0.15 0.09 -0.08 -0.04 1.21 1.02 3deeA1 ILE 38 HG23 -0.47 0.01 0.02 -0.04 0.93 0.45 3deeA1 ILE 38 HD13 -0.29 -0.01 -0.05 -0.04 0.88 0.49 3deeA1 ARG 39 H -0.11 0.45 -0.29 -0.55 8.46 7.96 3deeA1 ARG 39 HA 0.02 0.07 0.61 -0.75 4.34 4.28 3deeA1 ARG 39 HB2 -0.09 0.07 0.16 -0.04 1.90 2.00 3deeA1 ARG 39 HB3 -0.08 -0.07 0.02 -0.04 1.80 1.63 3deeA1 ARG 39 HG2 -0.05 0.00 0.06 -0.04 1.67 1.64 3deeA1 ARG 39 HG3 -0.08 0.13 0.08 -0.04 1.67 1.76 3deeA1 ARG 39 HD2 -0.07 -0.05 -0.07 -0.04 3.22 3.00 3deeA1 ARG 39 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 3deeA1 ASN 40 H -0.08 0.54 -0.13 -0.55 8.53 8.31 3deeA1 ASN 40 HA -0.13 0.00 0.57 -0.75 4.76 4.46 3deeA1 ASN 40 HB2 -0.05 0.16 0.21 -0.04 2.88 3.15 3deeA1 ASN 40 HB3 -0.03 -0.07 0.04 -0.04 2.79 2.69 3deeA1 ASN 40 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.86 3deeA1 ASN 40 HD22 -0.06 -0.02 0.00 -0.04 7.74 7.63 3deeA1 ASN 41 H 0.02 0.47 -0.17 -0.55 8.53 8.31 3deeA1 ASN 41 HA 0.11 0.02 0.46 -0.75 4.76 4.60 3deeA1 ASN 41 HB2 0.08 0.11 0.10 -0.04 2.88 3.13 3deeA1 ASN 41 HB3 0.07 -0.04 0.03 -0.04 2.79 2.81 3deeA1 ASN 41 HD21 -0.14 -0.04 -0.05 -0.04 7.03 6.77 3deeA1 ASN 41 HD22 -0.25 -0.01 -0.03 -0.04 7.74 7.40 3deeA1 ILE 42 H 0.17 0.40 -0.32 -0.55 8.25 7.95 3deeA1 ILE 42 HA 0.23 0.01 0.52 -0.75 4.18 4.19 3deeA1 ILE 42 HB 0.15 0.14 0.24 -0.04 1.89 2.38 3deeA1 ILE 42 HG12 0.17 -0.10 0.03 -0.04 1.49 1.56 3deeA1 ILE 42 HG13 0.17 0.31 0.12 -0.04 1.21 1.77 3deeA1 ILE 42 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.87 3deeA1 ILE 42 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 3deeA1 HIS 43 H 0.31 0.56 -0.04 -0.55 8.41 8.69 3deeA1 HIS 43 HA -0.10 -0.01 0.40 -0.75 4.63 4.17 3deeA1 HIS 43 HB2 0.01 0.11 0.21 -0.04 3.26 3.55 3deeA1 HIS 43 HB3 0.00 -0.05 0.02 -0.04 3.20 3.13 3deeA1 HIS 43 HD2 -0.05 0.18 0.12 -0.04 6.97 7.18 3deeA1 HIS 43 HE1 -0.07 -0.02 -0.07 -0.04 7.75 7.54 3deeA1 SER 44 H 0.18 0.57 -0.17 -0.55 8.46 8.49 3deeA1 SER 44 HA 0.15 -0.01 0.29 -0.75 4.49 4.17 3deeA1 SER 44 HB2 0.16 0.08 0.09 -0.04 3.95 4.24 3deeA1 SER 44 HB3 0.12 -0.04 -0.01 -0.04 3.93 3.96 3deeA1 PHE 45 H 0.32 0.43 -0.32 -0.55 8.34 8.22 3deeA1 PHE 45 HA 0.08 0.03 0.55 -0.75 4.62 4.53 3deeA1 PHE 45 HB2 0.23 0.14 0.16 -0.04 3.15 3.64 3deeA1 PHE 45 HB3 -0.06 0.05 0.16 -0.04 3.06 3.18 3deeA1 PHE 45 HD2 -0.49 -0.01 0.08 -0.04 7.28 6.82 3deeA1 PHE 45 HE2 -0.26 0.08 0.03 -0.04 7.38 7.19 3deeA1 PHE 45 HZ -0.05 0.03 0.01 -0.04 7.32 7.27 3deeA1 ILE 46 H 0.03 0.68 -0.00 -0.55 8.25 8.40 3deeA1 ILE 46 HA -0.03 -0.03 0.50 -0.75 4.18 3.86 3deeA1 ILE 46 HB -0.30 0.18 0.16 -0.04 1.89 1.90 3deeA1 ILE 46 HG12 -0.49 -0.06 -0.01 -0.04 1.49 0.89 3deeA1 ILE 46 HG13 -0.30 0.03 -0.00 -0.04 1.21 0.89 3deeA1 ILE 46 HG23 -0.56 -0.02 -0.16 -0.04 0.93 0.16 3deeA1 ILE 46 HD13 -1.09 -0.01 -0.08 -0.04 0.88 -0.34 3deeA1 ASP 47 H 0.16 0.63 -0.12 -0.55 8.40 8.52 3deeA1 ASP 47 HA 0.39 0.00 0.27 -0.75 4.63 4.54 3deeA1 ASP 47 HB2 0.17 0.12 0.04 -0.04 2.71 3.00 3deeA1 ASP 47 HB3 0.15 -0.04 -0.06 -0.04 2.70 2.71 3deeA1 ARG 48 H 0.16 0.32 -0.45 -0.55 8.46 7.94 3deeA1 ARG 48 HA 0.07 0.05 0.51 -0.75 4.34 4.22 3deeA1 ARG 48 HB2 0.24 0.09 0.20 -0.04 1.90 2.39 3deeA1 ARG 48 HB3 0.12 -0.05 0.03 -0.04 1.80 1.87 3deeA1 ARG 48 HG2 0.08 -0.06 0.01 -0.04 1.67 1.66 3deeA1 ARG 48 HG3 0.13 0.13 0.06 -0.04 1.67 1.94 3deeA1 ARG 48 HD2 0.14 0.03 -0.06 -0.04 3.22 3.29 3deeA1 ARG 48 HD3 0.11 -0.03 0.00 -0.04 3.22 3.26 3deeA1 CYS 49 H -0.00 0.53 -0.02 -0.55 8.50 8.46 3deeA1 CYS 49 HA -0.16 0.00 0.54 -0.75 4.58 4.21 3deeA1 CYS 49 HB2 -0.36 0.00 0.11 -0.04 2.97 2.68 3deeA1 CYS 49 HB3 -0.42 0.00 0.12 -0.04 2.97 2.63 3deeA1 TYR 50 H 0.16 0.65 -0.20 -0.55 8.29 8.35 3deeA1 TYR 50 HA 0.06 0.13 0.86 -0.75 4.56 4.86 3deeA1 TYR 50 HB2 0.44 0.15 0.09 -0.04 3.06 3.70 3deeA1 TYR 50 HB3 0.30 -0.14 0.12 -0.04 2.98 3.21 3deeA1 TYR 50 HD2 0.12 0.03 -0.03 -0.04 7.15 7.22 3deeA1 TYR 50 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3deeA1 THR 51 H 0.01 0.31 -0.34 -0.55 8.28 7.71 3deeA1 THR 51 HA -0.06 0.13 0.33 -0.75 4.39 4.04 3deeA1 THR 51 HB -0.03 -0.03 -0.02 -0.04 4.32 4.20 3deeA1 THR 51 HG23 -0.00 0.04 0.06 -0.04 1.22 1.27 3deeA1 GLU 52 H 0.03 0.11 -0.09 -0.55 8.60 8.10 3deeA1 GLU 52 HA 0.01 0.14 0.59 -0.75 4.29 4.27 3deeA1 GLU 52 HB2 0.10 -0.04 0.10 -0.04 2.09 2.22 3deeA1 GLU 52 HB3 0.12 0.05 -0.00 -0.04 1.99 2.12 3deeA1 GLU 52 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3deeA1 GLU 52 HG3 0.08 0.07 0.03 -0.04 2.34 2.48 3deeA1 THR 53 H 0.14 0.09 -0.11 -0.55 8.28 7.85 3deeA1 THR 53 HA 0.21 0.02 0.33 -0.75 4.39 4.20 3deeA1 THR 53 HB 0.27 0.10 0.06 -0.04 4.32 4.70 3deeA1 THR 53 HG23 0.35 -0.01 -0.09 -0.04 1.22 1.43 3deeA1 ARG 54 H -0.24 0.57 -0.28 -0.55 8.46 7.96 3deeA1 GLN 55 H -0.13 0.43 -0.49 -0.55 8.47 7.73 3deeA1 GLN 55 HA -0.17 0.06 0.54 -0.75 4.36 4.03 3deeA1 GLN 55 HB2 -0.20 0.21 0.15 -0.04 2.15 2.28 3deeA1 GLN 55 HB3 -0.28 -0.09 0.11 -0.04 2.02 1.73 3deeA1 GLN 55 HG2 -0.14 -0.08 0.06 -0.04 2.40 2.21 3deeA1 GLN 55 HG3 -0.15 0.10 0.07 -0.04 2.39 2.36 3deeA1 GLN 55 HE21 -0.07 -0.03 0.01 -0.04 6.97 6.84 3deeA1 GLN 55 HE22 -0.09 -0.04 0.03 -0.04 7.69 7.54 3deeA1 TYR 56 H 0.08 0.68 -0.17 -0.55 8.29 8.33 3deeA1 TYR 56 HA -0.20 0.10 0.70 -0.75 4.56 4.40 3deeA1 TYR 56 HB2 -0.38 0.13 0.10 -0.04 3.06 2.86 3deeA1 TYR 56 HB3 -0.48 -0.12 0.13 -0.04 2.98 2.47 3deeA1 TYR 56 HD2 -0.13 0.07 0.00 -0.04 7.15 7.04 3deeA1 TYR 56 HE2 -0.08 0.00 -0.11 -0.04 6.85 6.62 3deeA1 PHE 57 H 0.08 0.43 -0.33 -0.55 8.34 7.96 3deeA1 PHE 57 HA 0.08 0.12 0.94 -0.75 4.62 5.01 3deeA1 PHE 57 HB2 0.20 0.13 0.01 -0.04 3.15 3.45 3deeA1 PHE 57 HB3 0.23 -0.19 0.04 -0.04 3.06 3.10 3deeA1 PHE 57 HD2 0.14 0.03 -0.11 -0.04 7.28 7.30 3deeA1 PHE 57 HE2 0.13 -0.02 -0.08 -0.04 7.38 7.36 3deeA1 PHE 57 HZ 0.04 -0.07 -0.05 -0.04 7.32 7.20 3deeA1 ASP 58 H 0.27 0.03 0.15 -0.55 8.40 8.30 3deeA1 ASP 58 HA 0.08 0.21 0.59 -0.75 4.63 4.76 3deeA1 ASP 58 HB2 0.10 0.14 0.13 -0.04 2.71 3.04 3deeA1 ASP 58 HB3 0.14 -0.27 0.09 -0.04 2.70 2.62 3deeA1 SER 59 H 0.08 0.19 0.17 -0.55 8.46 8.35 3deeA1 SER 59 HA 0.15 0.17 0.41 -0.75 4.49 4.47 3deeA1 SER 59 HB2 0.08 -0.05 0.11 -0.04 3.95 4.05 3deeA1 SER 59 HB3 0.09 0.07 0.07 -0.04 3.93 4.12 3deeA1 LYS 60 H 0.09 0.09 -0.05 -0.55 8.42 8.00 3deeA1 LYS 60 HA 0.08 0.12 0.37 -0.75 4.32 4.13 3deeA1 LYS 60 HB2 0.07 -0.04 0.07 -0.04 1.87 1.93 3deeA1 LYS 60 HB3 0.06 0.07 -0.03 -0.04 1.79 1.84 3deeA1 GLU 61 H 0.15 0.00 -0.26 -0.55 8.60 7.95 3deeA1 GLU 61 HA 0.10 0.09 0.43 -0.75 4.29 4.16 3deeA1 GLU 61 HB2 0.31 -0.04 0.13 -0.04 2.09 2.45 3deeA1 GLU 61 HB3 0.29 0.09 0.01 -0.04 1.99 2.34 3deeA1 GLU 61 HG2 0.14 0.08 0.04 -0.04 2.34 2.56 3deeA1 GLU 61 HG3 0.13 -0.10 0.06 -0.04 2.34 2.39 3deeA1 TRP 62 H 0.33 0.59 -0.18 -0.55 7.97 8.17 3deeA1 TRP 62 HA -0.19 0.03 0.47 -0.75 4.62 4.18 3deeA1 TRP 62 HB2 0.07 0.08 0.04 -0.04 3.23 3.38 3deeA1 TRP 62 HB3 0.02 0.07 0.11 -0.04 3.23 3.40 3deeA1 TRP 62 HD1 0.00 -0.01 -0.11 -0.04 7.22 7.06 3deeA1 TRP 62 HE1 -0.02 -0.00 -0.10 -0.04 10.20 10.04 3deeA1 TRP 62 HE3 -0.46 -0.03 -0.06 -0.04 7.59 7.00 3deeA1 TRP 62 HZ2 0.04 0.05 -0.23 -0.04 7.44 7.26 3deeA1 TRP 62 HZ3 -0.12 -0.01 -0.16 -0.04 7.13 6.80 3deeA1 TRP 62 HH2 0.15 -0.01 -0.08 -0.04 7.19 7.21 3deeA1 SER 63 H 0.15 0.57 -0.07 -0.55 8.46 8.57 3deeA1 SER 63 HA -0.11 0.03 0.43 -0.75 4.49 4.08 3deeA1 SER 63 HB2 0.05 0.05 0.09 -0.04 3.95 4.11 3deeA1 SER 63 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 3deeA1 ARG 64 H 0.00 0.49 -0.24 -0.55 8.46 8.16 3deeA1 ARG 64 HA -0.02 0.00 0.43 -0.75 4.34 4.00 3deeA1 ARG 64 HB2 -0.00 0.14 0.16 -0.04 1.90 2.15 3deeA1 ARG 64 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.72 3deeA1 ARG 64 HG2 0.02 -0.06 0.03 -0.04 1.67 1.62 3deeA1 ARG 64 HG3 0.03 0.48 0.14 -0.04 1.67 2.27 3deeA1 ARG 64 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 3deeA1 ARG 64 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3deeA1 LEU 65 H -0.14 0.51 -0.13 -0.55 8.37 8.07 3deeA1 LEU 65 HA -0.01 0.02 0.45 -0.75 4.35 4.06 3deeA1 LEU 65 HB2 -0.43 0.17 0.20 -0.04 1.64 1.53 3deeA1 LEU 65 HB3 -0.18 -0.02 -0.07 -0.04 1.64 1.32 3deeA1 LEU 65 HG -0.22 0.01 0.04 -0.04 1.64 1.43 3deeA1 LEU 65 HD13 -0.62 -0.01 -0.04 -0.04 0.93 0.22 3deeA1 LEU 65 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.68 3deeA1 LYS 66 H -0.41 0.46 -0.20 -0.55 8.42 7.72 3deeA1 LYS 66 HA -0.40 0.01 0.41 -0.75 4.32 3.59 3deeA1 LYS 66 HB2 -0.48 0.14 0.15 -0.04 1.87 1.64 3deeA1 LYS 66 HB3 -1.01 -0.05 -0.09 -0.04 1.79 0.61 3deeA1 LYS 66 HG2 -0.93 -0.03 0.00 -0.04 1.46 0.45 3deeA1 LYS 66 HG3 -1.15 0.05 0.01 -0.04 1.46 0.33 3deeA1 LYS 66 HD2 -0.48 0.02 -0.10 -0.04 1.69 1.08 3deeA1 LYS 66 HD3 -0.66 -0.04 -0.01 -0.04 1.68 0.93 3deeA1 LYS 66 HE2 -0.20 0.04 0.04 -0.04 2.99 2.83 3deeA1 LYS 66 HE3 -0.31 0.01 -0.08 -0.04 2.99 2.56 3deeA1 GLU 67 H -0.12 0.68 -0.04 -0.55 8.60 8.57 3deeA1 GLU 67 HA 0.01 0.02 0.53 -0.75 4.29 4.09 3deeA1 GLU 67 HB2 -0.02 0.07 0.13 -0.04 2.09 2.24 3deeA1 GLU 67 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.90 3deeA1 GLU 67 HG2 0.04 0.17 0.03 -0.04 2.34 2.54 3deeA1 GLU 67 HG3 0.02 -0.06 -0.04 -0.04 2.34 2.22 3deeA1 GLY 68 H -0.03 0.51 -0.26 -0.55 8.43 8.10 3deeA1 GLY 68 HA2 -0.02 0.02 0.42 -0.51 4.01 3.92 3deeA1 GLY 68 HA3 0.09 0.08 0.27 -0.51 4.01 3.93 3deeA1 PHE 69 H -0.16 0.46 -0.06 -0.55 8.34 8.03 3deeA1 PHE 69 HA -1.25 -0.02 0.40 -0.75 4.62 3.00 3deeA1 PHE 69 HB2 -0.31 0.02 0.11 -0.04 3.15 2.93 3deeA1 PHE 69 HB3 -0.33 0.07 0.17 -0.04 3.06 2.93 3deeA1 PHE 69 HD2 -0.36 0.00 -0.04 -0.04 7.28 6.84 3deeA1 PHE 69 HE2 -0.07 0.00 -0.22 -0.04 7.38 7.05 3deeA1 PHE 69 HZ -0.03 0.04 -0.23 -0.04 7.32 7.07 3deeA1 VAL 70 H -0.18 0.59 -0.16 -0.55 8.24 7.93 3deeA1 VAL 70 HA -0.40 0.02 0.35 -0.75 4.13 3.34 3deeA1 VAL 70 HB -0.04 0.14 0.18 -0.04 2.12 2.35 3deeA1 VAL 70 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 3deeA1 VAL 70 HG23 0.04 -0.02 0.07 -0.04 0.95 1.00 3deeA1 ARG 71 H -0.18 0.32 -0.46 -0.55 8.46 7.59 3deeA1 ARG 71 HA -0.11 0.05 0.60 -0.75 4.34 4.13 3deeA1 ARG 71 HB2 -0.07 0.11 0.09 -0.04 1.90 1.98 3deeA1 ARG 71 HB3 -0.05 -0.10 0.11 -0.04 1.80 1.71 3deeA1 ARG 71 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.49 3deeA1 ARG 71 HG3 -0.06 0.14 0.02 -0.04 1.67 1.73 3deeA1 ASP 72 H -0.32 0.47 -0.31 -0.55 8.40 7.68 3deeA1 ASP 72 HA -0.07 0.07 0.68 -0.75 4.63 4.56 3deeA1 ASP 72 HB2 -0.20 0.16 0.11 -0.04 2.71 2.74 3deeA1 ASP 72 HB3 -0.34 0.06 0.16 -0.04 2.70 2.53 3deeA1 ALA 73 H -0.04 0.15 0.15 -0.55 8.40 8.12 3deeA1 ALA 73 HA -0.06 0.12 0.32 -0.75 4.34 3.96 3deeA1 ALA 73 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3deeA1 ARG 74 H -0.04 0.09 -0.27 -0.55 8.46 7.69 3deeA1 ARG 74 HA 0.03 0.08 0.50 -0.75 4.34 4.20 3deeA1 ARG 74 HB2 0.21 0.04 -0.01 -0.04 1.90 2.10 3deeA1 ARG 74 HB3 0.23 0.00 0.02 -0.04 1.80 2.02 3deeA1 ARG 74 HG2 0.09 0.01 0.00 -0.04 1.67 1.72 3deeA1 ARG 74 HG3 0.10 -0.06 0.00 -0.04 1.67 1.67 3deeA1 ARG 74 HD2 0.28 0.01 -0.03 -0.04 3.22 3.44 3deeA1 ARG 74 HD3 0.14 0.01 0.00 -0.04 3.22 3.34 3deeA1 ALA 75 H -0.43 0.44 -0.29 -0.55 8.40 7.57 3deeA1 ALA 75 HA -0.30 0.04 0.48 -0.75 4.34 3.81 3deeA1 ALA 75 HB3 -1.03 0.05 -0.01 -0.04 1.41 0.39 3deeA1 GLN 76 H -0.10 0.28 -0.69 -0.55 8.47 7.42 3deeA1 GLN 76 HA -0.06 0.15 0.64 -0.75 4.36 4.33 3deeA1 GLN 76 HB2 -0.03 0.08 0.02 -0.04 2.15 2.18 3deeA1 GLN 76 HB3 -0.03 -0.09 0.10 -0.04 2.02 1.97 3deeA1 GLN 76 HG2 -0.09 0.02 -0.06 -0.04 2.40 2.22 3deeA1 GLN 76 HG3 -0.05 -0.09 -0.04 -0.04 2.39 2.18 3deeA1 GLN 76 HE21 -0.12 0.09 -0.12 -0.04 6.97 6.77 3deeA1 GLN 76 HE22 -0.17 0.25 -0.31 -0.04 7.69 7.43 3deeA1 THR 77 H 0.01 0.19 -0.38 -0.55 8.28 7.55 3deeA1 THR 77 HA 0.05 0.08 0.42 -0.75 4.39 4.18 3deeA1 THR 77 HB 0.10 0.10 0.09 -0.04 4.32 4.57 3deeA1 THR 77 HG23 0.12 -0.01 -0.16 -0.04 1.22 1.13 3deeA1 PRO 78 HA -0.04 0.15 0.59 -0.51 4.44 4.63 3deeA1 PRO 78 HB2 -0.36 -0.02 0.07 -0.04 2.28 1.93 3deeA1 PRO 78 HB3 -0.13 0.05 0.11 -0.04 2.02 2.01 3deeA1 PRO 78 HG2 -0.78 -0.01 -0.00 -0.04 2.03 1.20 3deeA1 PRO 78 HG3 -0.18 0.04 0.06 -0.04 2.03 1.91 3deeA1 PRO 78 HD2 0.06 0.04 0.22 -0.04 3.68 3.95 3deeA1 PRO 78 HD3 -0.02 0.24 0.20 -0.04 3.65 4.03 3deeA1 TYR 79 H 0.12 0.11 -0.37 -0.55 8.29 7.61 3deeA1 TYR 79 HA 0.12 0.18 0.91 -0.75 4.56 5.02 3deeA1 TYR 79 HB2 0.09 -0.01 0.12 -0.04 3.06 3.22 3deeA1 TYR 79 HB3 0.10 -0.04 0.03 -0.04 2.98 3.03 3deeA1 TYR 79 HD2 0.06 0.00 -0.00 -0.04 7.15 7.17 3deeA1 TYR 79 HE2 0.04 0.02 -0.02 -0.04 6.85 6.85 3deeA1 PHE 80 H 0.32 0.25 0.05 -0.55 8.34 8.41 3deeA1 PHE 80 HA 0.15 0.13 0.32 -0.75 4.62 4.47 3deeA1 PHE 80 HB2 0.06 0.05 0.07 -0.04 3.15 3.29 3deeA1 PHE 80 HB3 0.06 -0.01 0.06 -0.04 3.06 3.13 3deeA1 PHE 80 HD2 -0.02 0.02 -0.09 -0.04 7.28 7.14 3deeA1 PHE 80 HE2 -0.36 0.02 -0.16 -0.04 7.38 6.84 3deeA1 PHE 80 HZ -0.32 0.04 0.00 -0.04 7.32 7.00 3deeA1 GLN 81 H 0.28 0.06 -0.30 -0.55 8.47 7.96 3deeA1 GLN 81 HA 0.22 0.11 0.40 -0.75 4.36 4.33 3deeA1 GLN 81 HB2 0.14 0.08 0.02 -0.04 2.15 2.34 3deeA1 GLN 81 HB3 0.17 0.01 0.05 -0.04 2.02 2.21 3deeA1 GLN 81 HG2 0.20 -0.17 -0.08 -0.04 2.40 2.31 3deeA1 GLN 81 HG3 0.09 0.06 -0.18 -0.04 2.39 2.32 3deeA1 GLN 81 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3deeA1 GLN 81 HE22 -0.08 -0.04 -0.02 -0.04 7.69 7.51 3deeA1 GLU 82 H 0.18 0.32 -0.35 -0.55 8.60 8.21 3deeA1 GLU 82 HA 0.10 0.11 0.58 -0.75 4.29 4.33 3deeA1 GLU 82 HB2 0.17 0.19 0.05 -0.04 2.09 2.46 3deeA1 GLU 82 HB3 0.10 -0.03 0.11 -0.04 1.99 2.13 3deeA1 GLU 82 HG2 0.06 0.03 -0.03 -0.04 2.34 2.36 3deeA1 GLU 82 HG3 0.12 -0.09 -0.02 -0.04 2.34 2.32 3deeA1 ILE 83 H 0.04 0.41 -0.39 -0.55 8.25 7.77 3deeA1 ILE 83 HA 0.12 0.04 0.39 -0.75 4.18 3.98 3deeA1 ILE 83 HB -0.11 0.21 0.15 -0.04 1.89 2.09 3deeA1 ILE 83 HG12 0.08 0.01 -0.01 -0.04 1.49 1.53 3deeA1 ILE 83 HG13 0.08 -0.00 0.01 -0.04 1.21 1.26 3deeA1 ILE 83 HG23 0.00 -0.03 -0.12 -0.04 0.93 0.74 3deeA1 ILE 83 HD13 0.19 0.01 -0.04 -0.04 0.88 1.00 3deeA1 PRO 84 HA -0.10 0.03 0.45 -0.51 4.44 4.32 3deeA1 PRO 84 HB2 0.05 0.06 0.01 -0.04 2.28 2.36 3deeA1 PRO 84 HB3 -0.24 0.01 0.04 -0.04 2.02 1.79 3deeA1 PRO 84 HG2 -0.71 0.11 0.04 -0.04 2.03 1.42 3deeA1 PRO 84 HG3 -1.47 0.02 -0.01 -0.04 2.03 0.52 3deeA1 PRO 84 HD2 -0.10 0.30 -0.06 -0.04 3.68 3.78 3deeA1 PRO 84 HD3 -0.52 0.15 0.10 -0.04 3.65 3.33 3deeA1 GLY 85 H -0.13 0.23 -0.31 -0.55 8.43 7.67 3deeA1 GLY 85 HA2 -0.83 0.06 0.49 -0.51 4.01 3.21 3deeA1 GLY 85 HA3 -0.35 0.10 0.24 -0.51 4.01 3.49 3deeA1 GLU 86 H -0.05 0.48 -0.11 -0.55 8.60 8.38 3deeA1 GLU 86 HA 0.01 0.05 0.67 -0.75 4.29 4.26 3deeA1 GLU 86 HB2 0.26 0.10 0.09 -0.04 2.09 2.50 3deeA1 GLU 86 HB3 0.33 -0.11 -0.05 -0.04 1.99 2.13 3deeA1 GLU 86 HG2 0.07 0.08 0.07 -0.04 2.34 2.53 3deeA1 GLU 86 HG3 0.14 0.06 0.03 -0.04 2.34 2.53 3deeA1 PHE 87 H -0.25 0.61 -0.09 -0.55 8.34 8.06 3deeA1 PHE 87 HA -1.26 0.01 0.51 -0.75 4.62 3.13 3deeA1 PHE 87 HB2 -1.10 0.04 0.06 -0.04 3.15 2.10 3deeA1 PHE 87 HB3 -0.48 0.13 0.09 -0.04 3.06 2.76 3deeA1 PHE 87 HD2 -0.84 0.01 -0.03 -0.04 7.28 6.38 3deeA1 PHE 87 HE2 -0.43 0.03 -0.16 -0.04 7.38 6.78 3deeA1 PHE 87 HZ -0.93 -0.02 -0.11 -0.04 7.32 6.22 3deeA1 LEU 88 H -0.26 0.39 -0.24 -0.55 8.37 7.71 3deeA1 LEU 88 HA -0.48 0.02 0.46 -0.75 4.35 3.59 3deeA1 LEU 88 HB2 -0.20 0.05 0.13 -0.04 1.64 1.57 3deeA1 LEU 88 HB3 -0.27 0.13 0.14 -0.04 1.64 1.59 3deeA1 LEU 88 HG -0.14 -0.03 -0.13 -0.04 1.64 1.30 3deeA1 LEU 88 HD13 -0.15 0.02 0.04 -0.04 0.93 0.80 3deeA1 LEU 88 HD23 -0.04 -0.00 0.04 -0.04 0.89 0.85 3deeA1 GLN 89 H -0.16 0.42 -0.20 -0.55 8.47 7.98 3deeA1 GLN 89 HA -0.10 0.04 0.48 -0.75 4.36 4.03 3deeA1 GLN 89 HB2 -0.01 0.08 0.14 -0.04 2.15 2.31 3deeA1 GLN 89 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.95 3deeA1 GLN 89 HG2 -0.05 -0.04 0.03 -0.04 2.40 2.29 3deeA1 GLN 89 HG3 -0.09 0.27 0.14 -0.04 2.39 2.67 3deeA1 GLN 89 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 3deeA1 GLN 89 HE22 -0.04 0.10 -0.10 -0.04 7.69 7.61 3deeA1 TYR 90 H -0.02 0.52 -0.22 -0.55 8.29 8.02 3deeA1 TYR 90 HA -0.03 0.01 0.49 -0.75 4.56 4.27 3deeA1 TYR 90 HB2 0.23 -0.00 0.12 -0.04 3.06 3.36 3deeA1 TYR 90 HB3 -0.24 0.12 0.20 -0.04 2.98 3.01 3deeA1 TYR 90 HD2 -0.06 -0.01 -0.03 -0.04 7.15 7.01 3deeA1 TYR 90 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 3deeA1 CYS 91 H -0.40 0.60 -0.15 -0.55 8.50 8.01 3deeA1 CYS 91 HA -0.45 -0.01 0.43 -0.75 4.58 3.79 3deeA1 CYS 91 HB2 -0.49 0.19 0.14 -0.04 2.97 2.78 3deeA1 CYS 91 HB3 -0.37 -0.12 0.00 -0.04 2.97 2.44 3deeA1 GLN 92 H -0.22 0.46 -0.23 -0.55 8.47 7.94 3deeA1 GLN 92 HA -0.14 -0.00 0.58 -0.75 4.36 4.04 3deeA1 GLN 92 HB2 -0.11 0.08 0.13 -0.04 2.15 2.20 3deeA1 GLN 92 HB3 -0.08 -0.05 0.07 -0.04 2.02 1.91 3deeA1 GLN 92 HG2 -0.09 -0.07 0.03 -0.04 2.40 2.23 3deeA1 GLN 92 HG3 -0.15 0.12 0.05 -0.04 2.39 2.38 3deeA1 GLN 92 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 3deeA1 GLN 92 HE22 -0.06 0.07 -0.01 -0.04 7.69 7.66 3deeA1 SER 93 H -0.20 0.37 -0.36 -0.55 8.46 7.72 3deeA1 SER 93 HA -0.10 0.10 0.70 -0.75 4.49 4.43 3deeA1 SER 93 HB2 -0.08 -0.09 0.09 -0.04 3.95 3.83 3deeA1 SER 93 HB3 -0.08 -0.00 0.09 -0.04 3.93 3.90 3deeA1 LEU 94 H -0.30 0.18 -0.22 -0.55 8.37 7.49 3deeA1 LEU 94 HA -0.23 -0.01 0.32 -0.75 4.35 3.68 3deeA1 LEU 94 HB2 -0.25 0.00 -0.00 -0.04 1.64 1.36 3deeA1 LEU 94 HB3 -0.18 -0.01 -0.17 -0.04 1.64 1.24 3deeA1 LEU 94 HG -0.77 0.19 -0.01 -0.04 1.64 1.01 3deeA1 LEU 94 HD13 -0.27 -0.03 -0.05 -0.04 0.93 0.55 3deeA1 LEU 94 HD23 -0.33 -0.02 -0.04 -0.04 0.89 0.46 3deeA1 PRO 95 HA -0.16 0.08 0.09 -0.51 4.44 3.95 3deeA1 PRO 95 HB2 -0.08 0.10 -0.05 -0.04 2.28 2.21 3deeA1 PRO 95 HB3 -0.09 0.25 -0.10 -0.04 2.02 2.04 3deeA1 PRO 95 HG2 -0.06 -0.06 -0.02 -0.04 2.03 1.85 3deeA1 PRO 95 HG3 -0.05 -0.01 -0.02 -0.04 2.03 1.91 3deeA1 PRO 95 HD2 -0.06 -0.02 0.38 -0.04 3.68 3.94 3deeA1 PRO 95 HD3 -0.06 0.15 -0.04 -0.04 3.65 3.65 3deeA1 LEU 96 H -0.14 0.46 0.19 -0.55 8.37 8.33 3deeA1 LEU 96 HA -0.04 0.08 0.63 -0.75 4.35 4.27 3deeA1 LEU 96 HB2 -0.09 0.04 0.02 -0.04 1.64 1.56 3deeA1 LEU 96 HB3 0.03 -0.15 0.14 -0.04 1.64 1.62 3deeA1 LEU 96 HG -0.19 0.09 0.07 -0.04 1.64 1.57 3deeA1 LEU 96 HD13 -0.09 -0.00 -0.05 -0.04 0.93 0.75 3deeA1 LEU 96 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 3deeA1 SER 97 H -0.04 0.06 0.13 -0.55 8.46 8.07 3deeA1 SER 97 HA -0.08 0.16 0.41 -0.75 4.49 4.23 3deeA1 SER 97 HB2 -0.13 -0.03 0.15 -0.04 3.95 3.90 3deeA1 SER 97 HB3 -0.08 0.12 0.16 -0.04 3.93 4.08 3deeA1 ASP 98 H -0.13 0.17 0.17 -0.55 8.40 8.05 3deeA1 ASP 98 HA -0.13 0.20 0.40 -0.75 4.63 4.34 3deeA1 ASP 98 HB2 -0.06 -0.03 0.11 -0.04 2.71 2.69 3deeA1 ASP 98 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 3deeA1 GLY 99 H -0.54 0.07 -0.15 -0.55 8.43 7.26 3deeA1 GLY 99 HA2 -1.00 0.06 0.39 -0.51 4.01 2.94 3deeA1 GLY 99 HA3 -0.62 0.12 0.21 -0.51 4.01 3.20 3deeA1 ILE 100 H -0.28 0.05 -0.24 -0.55 8.25 7.23 3deeA1 ILE 100 HA -0.24 0.08 0.49 -0.75 4.18 3.75 3deeA1 ILE 100 HB -0.08 0.02 0.05 -0.04 1.89 1.83 3deeA1 ILE 100 HG12 -0.28 -0.11 -0.00 -0.04 1.49 1.05 3deeA1 ILE 100 HG13 -0.15 0.02 0.02 -0.04 1.21 1.06 3deeA1 ILE 100 HG23 0.16 0.02 -0.11 -0.04 0.93 0.96 3deeA1 ILE 100 HD13 -0.40 0.03 -0.02 -0.04 0.88 0.45 3deeA1 LEU 101 H -0.17 0.43 -0.29 -0.55 8.37 7.79 3deeA1 LEU 101 HA -0.12 0.05 0.24 -0.75 4.35 3.76 3deeA1 LEU 101 HB2 -0.11 0.01 0.06 -0.04 1.64 1.56 3deeA1 LEU 101 HB3 -0.07 0.00 -0.05 -0.04 1.64 1.48 3deeA1 LEU 101 HG -0.12 0.03 -0.15 -0.04 1.64 1.36 3deeA1 LEU 101 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 3deeA1 LEU 101 HD23 -0.16 -0.00 -0.22 -0.04 0.89 0.46 3deeA1 ALA 102 H -0.19 0.32 -0.27 -0.55 8.40 7.72 3deeA1 ALA 102 HA -0.12 0.08 0.57 -0.75 4.34 4.12 3deeA1 ALA 102 HB3 -0.18 -0.02 0.10 -0.04 1.41 1.27 3deeA1 LEU 103 H -0.21 0.40 -0.26 -0.55 8.37 7.75 3deeA1 LEU 103 HA -0.10 -0.03 0.26 -0.75 4.35 3.73 3deeA1 LEU 103 HB2 -0.18 -0.02 0.07 -0.04 1.64 1.48 3deeA1 LEU 103 HB3 -0.12 0.17 0.19 -0.04 1.64 1.83 3deeA1 LEU 103 HG 0.08 -0.09 0.08 -0.04 1.64 1.66 3deeA1 LEU 103 HD13 0.14 -0.01 0.06 -0.04 0.93 1.08 3deeA1 LEU 103 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.66 3deeA1 ASP 105 HA 0.17 -0.10 0.32 -0.75 4.63 4.26 3deeA1 ASP 105 HB2 0.11 0.04 0.14 -0.04 2.71 2.96 3deeA1 ASP 105 HB3 0.16 0.04 0.16 -0.04 2.70 3.03 3deeA1 PHE 106 H 0.02 0.71 -0.40 -0.55 8.34 8.12 3deeA1 PHE 106 HA 0.08 -0.02 0.39 -0.75 4.62 4.32 3deeA1 PHE 106 HB2 -0.38 -0.01 0.02 -0.04 3.15 2.73 3deeA1 PHE 106 HB3 -0.17 0.13 0.11 -0.04 3.06 3.09 3deeA1 PHE 106 HD2 -0.04 0.02 -0.04 -0.04 7.28 7.18 3deeA1 PHE 106 HE2 -0.24 0.03 -0.09 -0.04 7.38 7.04 3deeA1 PHE 106 HZ -1.39 0.03 -0.09 -0.04 7.32 5.83 3deeA1 GLU 107 H 0.08 0.54 0.21 -0.55 8.60 8.88 3deeA1 GLU 107 HA -0.31 0.03 0.46 -0.75 4.29 3.72 3deeA1 GLU 107 HB2 0.15 0.04 0.12 -0.04 2.09 2.37 3deeA1 GLU 107 HB3 -0.16 0.18 0.09 -0.04 1.99 2.06 3deeA1 GLU 107 HG2 -0.10 -0.01 0.11 -0.04 2.34 2.30 3deeA1 GLU 107 HG3 0.08 0.21 0.15 -0.04 2.34 2.73 3deeA1 TYR 108 H 0.16 0.18 -0.18 -0.55 8.29 7.90 3deeA1 TYR 108 HA -0.24 0.01 0.45 -0.75 4.56 4.03 3deeA1 TYR 108 HB2 0.08 -0.01 0.05 -0.04 3.06 3.13 3deeA1 TYR 108 HB3 -0.00 0.17 0.09 -0.04 2.98 3.20 3deeA1 TYR 108 HD2 -0.10 0.02 -0.06 -0.04 7.15 6.97 3deeA1 TYR 108 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.70 3deeA1 THR 109 H -0.04 0.61 -0.23 -0.55 8.28 8.08 3deeA1 THR 109 HA -0.48 -0.01 0.36 -0.75 4.39 3.51 3deeA1 THR 109 HB -0.01 0.13 0.12 -0.04 4.32 4.52 3deeA1 THR 109 HG23 -0.19 -0.02 -0.11 -0.04 1.22 0.86 3deeA1 GLN 110 H -0.26 0.44 -0.18 -0.55 8.47 7.92 3deeA1 GLN 110 HA -0.15 0.03 0.44 -0.75 4.36 3.92 3deeA1 GLN 110 HB2 -0.26 0.15 0.21 -0.04 2.15 2.21 3deeA1 GLN 110 HB3 -0.18 -0.05 0.06 -0.04 2.02 1.82 3deeA1 GLN 110 HG2 -0.23 -0.02 0.02 -0.04 2.40 2.13 3deeA1 GLN 110 HG3 -0.55 0.15 0.05 -0.04 2.39 2.00 3deeA1 GLN 110 HE21 -0.14 -0.04 0.02 -0.04 6.97 6.76 3deeA1 GLN 110 HE22 -0.16 0.00 0.03 -0.04 7.69 7.52 3deeA1 LEU 111 H -0.24 0.40 -0.13 -0.55 8.37 7.85 3deeA1 LEU 111 HA -0.11 0.00 0.44 -0.75 4.35 3.93 3deeA1 LEU 111 HB2 -0.16 -0.01 0.16 -0.04 1.64 1.59 3deeA1 LEU 111 HB3 -0.28 0.15 0.19 -0.04 1.64 1.65 3deeA1 LEU 111 HG -0.07 0.01 -0.10 -0.04 1.64 1.44 3deeA1 LEU 111 HD13 0.04 -0.01 0.04 -0.04 0.93 0.96 3deeA1 LEU 111 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 3deeA1 LEU 112 H -0.45 0.54 -0.14 -0.55 8.37 7.77 3deeA1 LEU 112 HA -0.21 -0.03 0.37 -0.75 4.35 3.72 3deeA1 LEU 112 HB2 -0.75 0.15 0.13 -0.04 1.64 1.13 3deeA1 LEU 112 HB3 -0.49 -0.00 0.01 -0.04 1.64 1.12 3deeA1 LEU 112 HG -1.06 0.12 -0.03 -0.04 1.64 0.63 3deeA1 LEU 112 HD13 -0.49 -0.02 -0.06 -0.04 0.93 0.33 3deeA1 LEU 112 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.50 3deeA1 ALA 113 H -0.12 0.39 -0.42 -0.55 8.40 7.70 3deeA1 ALA 113 HA 0.25 0.07 0.48 -0.75 4.34 4.40 3deeA1 ALA 113 HB3 0.10 -0.00 -0.05 -0.04 1.41 1.42 3deeA1 GLU 114 H -0.05 0.53 0.04 -0.55 8.60 8.57 3deeA1 GLU 114 HA -0.02 0.02 0.44 -0.75 4.29 3.97 3deeA1 GLU 114 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.07 3deeA1 GLU 114 HB3 -0.04 0.08 0.23 -0.04 1.99 2.22 3deeA1 GLU 114 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.21 3deeA1 GLU 114 HG3 -0.00 0.02 -0.22 -0.04 2.34 2.10 3deeA1 VAL 115 H -0.01 0.36 -0.37 -0.55 8.24 7.67 3deeA1 VAL 115 HA 0.02 0.09 0.50 -0.75 4.13 3.98 3deeA1 VAL 115 HB -0.01 0.23 0.05 -0.04 2.12 2.35 3deeA1 VAL 115 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.83 3deeA1 VAL 115 HG23 0.04 -0.05 -0.06 -0.04 0.95 0.84 3deeA1 ALA 116 H 0.05 0.21 -0.30 -0.55 8.40 7.82 3deeA1 ALA 116 HA 0.06 -0.08 0.31 -0.75 4.34 3.87 3deeA1 ALA 116 HB3 0.10 0.06 -0.02 -0.04 1.41 1.51 3deeA1 GLN 117 H 0.03 0.09 0.15 -0.55 8.47 8.19 3deeA1 GLN 117 HA 0.02 0.13 0.72 -0.75 4.36 4.47 3deeA1 GLN 117 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 3deeA1 GLN 117 HB3 0.01 -0.04 0.16 -0.04 2.02 2.11 3deeA1 ILE 118 H 0.01 0.23 0.08 -0.55 8.25 8.02 3deeA1 ILE 118 HA -0.01 0.14 0.76 -0.75 4.18 4.31 3deeA1 ILE 118 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 3deeA1 ILE 118 HG12 -0.00 -0.14 -0.08 -0.04 1.49 1.23 3deeA1 ILE 118 HG13 0.01 0.03 -0.39 -0.04 1.21 0.82 3deeA1 ILE 118 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.87 3deeA1 ILE 118 HD13 0.03 0.02 -0.02 -0.04 0.88 0.86 3deeA1 PRO 119 HA -0.00 -0.05 0.45 -0.51 4.44 4.33 3deeA1 PRO 119 HB2 -0.03 0.11 -0.07 -0.04 2.28 2.25 3deeA1 PRO 119 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.06 3deeA1 PRO 119 HG2 -0.04 0.05 0.08 -0.04 2.03 2.07 3deeA1 PRO 119 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 3deeA1 PRO 119 HD2 -0.03 0.09 0.29 -0.04 3.68 3.99 3deeA1 PRO 119 HD3 -0.02 0.15 0.08 -0.04 3.65 3.82 3deeA1 ASP 120 H 0.00 0.03 0.17 -0.55 8.40 8.05 3deeA1 ASP 120 HA 0.01 0.08 0.51 -0.75 4.63 4.48 3deeA1 ILE 121 H 0.01 0.17 0.14 -0.55 8.25 8.02 3deeA1 ILE 121 HA 0.01 0.20 0.90 -0.75 4.18 4.54 3deeA1 ILE 121 HB 0.00 -0.03 0.16 -0.04 1.89 1.98 3deeA1 ILE 121 HG12 -0.09 -0.03 0.03 -0.04 1.49 1.35 3deeA1 ILE 121 HG13 -0.15 -0.03 0.02 -0.04 1.21 1.02 3deeA1 ILE 121 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 3deeA1 ILE 121 HD13 -0.05 0.11 -0.33 -0.04 0.88 0.56 3deeA1 PRO 122 HA 0.06 0.02 0.53 -0.51 4.44 4.54 3deeA1 PRO 122 HB2 0.10 -0.03 -0.04 -0.04 2.28 2.27 3deeA1 PRO 122 HB3 0.05 0.01 0.02 -0.04 2.02 2.05 3deeA1 PRO 122 HG2 0.08 0.01 0.02 -0.04 2.03 2.10 3deeA1 PRO 122 HG3 0.05 0.04 0.00 -0.04 2.03 2.08 3deeA1 PRO 122 HD2 0.13 0.07 0.16 -0.04 3.68 4.01 3deeA1 PRO 122 HD3 0.05 0.30 0.05 -0.04 3.65 4.01 3deeA1 ASP 123 H 0.05 0.11 0.12 -0.55 8.40 8.13 3deeA1 ASP 123 HA 0.11 0.20 0.68 -0.75 4.63 4.87 3deeA1 ASP 123 HB2 0.05 0.06 0.15 -0.04 2.71 2.93 3deeA1 ASP 123 HB3 0.04 -0.06 0.25 -0.04 2.70 2.89 3deeA1 ILE 124 H -0.03 0.42 -0.06 -0.55 8.25 8.03 3deeA1 ILE 124 HA -0.05 0.15 0.73 -0.75 4.18 4.25 3deeA1 ILE 124 HB -0.15 -0.12 0.12 -0.04 1.89 1.70 3deeA1 ILE 124 HG12 -0.43 0.10 -0.18 -0.04 1.49 0.93 3deeA1 ILE 124 HG13 -0.98 0.08 -0.41 -0.04 1.21 -0.15 3deeA1 ILE 124 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 3deeA1 ILE 124 HD13 -0.19 -0.02 -0.06 -0.04 0.88 0.58 3deeA1 HIS 125 H -0.07 0.11 0.11 -0.55 8.41 8.02 3deeA1 HIS 125 HA -0.06 0.17 0.75 -0.75 4.63 4.73 3deeA1 HIS 125 HB2 -0.05 0.02 0.06 -0.04 3.26 3.25 3deeA1 HIS 125 HB3 -0.08 -0.03 0.13 -0.04 3.20 3.18 3deeA1 HIS 125 HD2 0.01 -0.11 -0.33 -0.04 6.97 6.50 3deeA1 HIS 125 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 3deeA1 TYR 126 H -0.20 0.28 0.14 -0.55 8.29 7.95 3deeA1 TYR 126 HA 0.06 0.09 0.89 -0.75 4.56 4.85 3deeA1 TYR 126 HB2 0.11 0.02 0.15 -0.04 3.06 3.30 3deeA1 TYR 126 HB3 0.14 0.04 0.04 -0.04 2.98 3.16 3deeA1 TYR 126 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.10 3deeA1 TYR 126 HE2 -0.01 0.08 -0.01 -0.04 6.85 6.87 3deeA1 SER 127 H 0.21 0.11 0.07 -0.55 8.46 8.30 3deeA1 SER 127 HA 0.12 0.20 0.55 -0.75 4.49 4.61 3deeA1 SER 127 HB2 0.16 -0.02 0.19 -0.04 3.95 4.23 3deeA1 SER 127 HB3 0.24 0.11 0.09 -0.04 3.93 4.33 3deeA1 ASN 128 H 0.11 0.19 0.16 -0.55 8.53 8.44 3deeA1 ASN 128 HA 0.15 0.24 0.69 -0.75 4.76 5.08 3deeA1 ASN 128 HB2 0.07 0.03 0.09 -0.04 2.88 3.02 3deeA1 ASN 128 HB3 0.14 -0.09 0.18 -0.04 2.79 2.97 3deeA1 ASN 128 HD21 -0.21 0.06 0.01 -0.04 7.03 6.85 3deeA1 ASN 128 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.67 3deeA1 ASP 129 H 0.13 -0.03 -0.39 -0.55 8.40 7.57 3deeA1 ASP 129 HA 0.08 0.11 0.79 -0.75 4.63 4.85 3deeA1 ASP 129 HB2 0.07 -0.02 0.03 -0.04 2.71 2.75 3deeA1 ASP 129 HB3 0.10 0.01 -0.03 -0.04 2.70 2.74 3deeA1 SER 130 H 0.22 0.19 -0.31 -0.55 8.46 8.01 3deeA1 SER 130 HA 0.16 0.07 0.58 -0.75 4.49 4.55 3deeA1 SER 130 HB2 0.35 0.21 0.07 -0.04 3.95 4.54 3deeA1 SER 130 HB3 0.19 0.14 -0.09 -0.04 3.93 4.14 3deeA1 LYS 131 H 0.12 0.11 0.12 -0.55 8.42 8.22 3deeA1 LYS 131 HA 0.30 0.08 0.03 -0.75 4.32 3.98 3deeA1 LYS 131 HB2 0.06 0.02 0.03 -0.04 1.87 1.94 3deeA1 LYS 131 HB3 0.11 0.08 -0.23 -0.04 1.79 1.71 3deeA1 LYS 131 HG2 0.12 -0.11 -0.22 -0.04 1.46 1.21 3deeA1 LYS 131 HG3 0.09 -0.03 -0.01 -0.04 1.46 1.47 3deeA1 LYS 131 HD2 0.05 -0.01 -0.07 -0.04 1.69 1.62 3deeA1 LYS 131 HD3 0.07 0.17 -0.31 -0.04 1.68 1.58 3deeA1 LYS 131 HE2 0.06 0.01 -0.03 -0.04 2.99 2.98 3deeA1 LYS 131 HE3 0.05 -0.07 -0.02 -0.04 2.99 2.92 3deeA1 TYR 132 H 0.43 0.64 0.27 -0.55 8.29 9.08 3deeA1 TYR 132 HA -0.01 0.17 0.88 -0.75 4.56 4.85 3deeA1 TYR 132 HB2 0.13 0.01 0.05 -0.04 3.06 3.21 3deeA1 TYR 132 HB3 -0.16 0.04 -0.03 -0.04 2.98 2.79 3deeA1 TYR 132 HD2 0.06 0.04 -0.44 -0.04 7.15 6.77 3deeA1 TYR 132 HE2 0.02 0.04 -0.15 -0.04 6.85 6.72 3deeA1 THR 133 H 0.00 0.69 0.28 -0.55 8.28 8.71 3deeA1 THR 133 HA 0.04 0.15 0.57 -0.75 4.39 4.39 3deeA1 THR 133 HB -0.01 -0.12 -0.11 -0.04 4.32 4.03 3deeA1 THR 133 HG23 -0.07 0.04 -0.19 -0.04 1.22 0.96 3deeA1 PRO 134 HA -0.16 0.10 0.79 -0.51 4.44 4.67 3deeA1 PRO 134 HB2 -0.17 0.12 0.01 -0.04 2.28 2.20 3deeA1 PRO 134 HB3 -0.21 -0.03 0.15 -0.04 2.02 1.89 3deeA1 PRO 134 HG2 -0.08 0.05 0.13 -0.04 2.03 2.09 3deeA1 PRO 134 HG3 -0.07 0.15 0.16 -0.04 2.03 2.23 3deeA1 PRO 134 HD2 -0.04 0.08 0.20 -0.04 3.68 3.88 3deeA1 PRO 134 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 3deeA1 SER 135 H -0.17 0.61 0.18 -0.55 8.46 8.53 3deeA1 SER 135 HA -0.09 0.00 0.36 -0.75 4.49 4.01 3deeA1 SER 135 HB2 -0.06 0.00 -0.06 -0.04 3.95 3.78 3deeA1 SER 135 HB3 -0.07 0.00 0.10 -0.04 3.93 3.92 3deeA1 PRO 136 HA -0.17 0.15 0.58 -0.51 4.44 4.49 3deeA1 PRO 136 HB2 -0.04 0.06 0.01 -0.04 2.28 2.27 3deeA1 PRO 136 HB3 -0.06 -0.02 0.18 -0.04 2.02 2.08 3deeA1 PRO 136 HG2 -0.03 0.20 0.25 -0.04 2.03 2.41 3deeA1 PRO 136 HG3 -0.05 0.00 0.16 -0.04 2.03 2.11 3deeA1 PRO 136 HD2 -0.05 0.06 0.22 -0.04 3.68 3.88 3deeA1 PRO 136 HD3 -0.07 0.17 0.22 -0.04 3.65 3.94 3deeA1 ALA 137 H -0.07 0.01 -0.47 -0.55 8.40 7.32 3deeA1 ALA 137 HA 0.03 0.19 0.66 -0.75 4.34 4.46 3deeA1 ALA 137 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 3deeA1 ALA 138 H -0.31 0.49 -0.45 -0.55 8.40 7.58 3deeA1 ALA 138 HA 0.10 0.29 1.08 -0.75 4.34 5.05 3deeA1 ALA 138 HB3 -0.17 0.00 0.10 -0.04 1.41 1.29 3deeA1 PHE 139 H 0.23 0.81 0.38 -0.55 8.34 9.20 3deeA1 PHE 139 HA 0.01 0.17 0.93 -0.75 4.62 4.97 3deeA1 PHE 139 HB2 0.06 -0.06 0.03 -0.04 3.15 3.14 3deeA1 PHE 139 HB3 0.04 -0.03 -0.07 -0.04 3.06 2.96 3deeA1 PHE 139 HD2 0.02 0.02 -0.17 -0.04 7.28 7.11 3deeA1 PHE 139 HE2 -0.01 -0.01 -0.22 -0.04 7.38 7.09 3deeA1 PHE 139 HZ -0.03 0.02 -0.08 -0.04 7.32 7.19 3deeA1 ILE 140 H 0.10 0.23 0.16 -0.55 8.25 8.19 3deeA1 ILE 140 HA 0.06 0.22 1.00 -0.75 4.18 4.71 3deeA1 ILE 140 HB 0.02 -0.00 0.14 -0.04 1.89 2.00 3deeA1 ILE 140 HG12 -0.03 0.00 -0.06 -0.04 1.49 1.36 3deeA1 ILE 140 HG13 -0.04 0.01 -0.13 -0.04 1.21 1.02 3deeA1 ILE 140 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 3deeA1 ILE 140 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 3deeA1 ARG 141 H 0.04 0.71 0.34 -0.55 8.46 8.99 3deeA1 ARG 141 HA -0.13 0.18 0.94 -0.75 4.34 4.57 3deeA1 ARG 141 HB2 0.04 -0.04 0.01 -0.04 1.90 1.88 3deeA1 ARG 141 HB3 -0.63 -0.02 -0.11 -0.04 1.80 1.00 3deeA1 ARG 141 HG2 0.14 -0.01 -0.38 -0.04 1.67 1.38 3deeA1 ARG 141 HG3 0.27 -0.00 -0.15 -0.04 1.67 1.75 3deeA1 ARG 141 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 3deeA1 ARG 141 HD3 -0.01 0.14 0.02 -0.04 3.22 3.33 3deeA1 GLN 142 H -0.37 0.24 0.15 -0.55 8.47 7.94 3deeA1 GLN 142 HA -0.19 0.26 1.07 -0.75 4.36 4.75 3deeA1 GLN 142 HB2 -0.11 -0.02 0.14 -0.04 2.15 2.12 3deeA1 GLN 142 HB3 -0.08 -0.00 0.01 -0.04 2.02 1.91 3deeA1 GLN 142 HG2 -0.06 0.05 -0.14 -0.04 2.40 2.20 3deeA1 GLN 142 HG3 -0.08 -0.01 -0.21 -0.04 2.39 2.05 3deeA1 GLN 142 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 3deeA1 GLN 142 HE22 -0.03 -0.00 -0.07 -0.04 7.69 7.55 3deeA1 TYR 143 H -0.07 0.76 0.38 -0.55 8.29 8.81 3deeA1 TYR 143 HA 0.04 0.19 0.98 -0.75 4.56 5.01 3deeA1 TYR 143 HB2 -0.03 0.08 0.17 -0.04 3.06 3.25 3deeA1 TYR 143 HB3 0.06 -0.13 0.16 -0.04 2.98 3.03 3deeA1 TYR 143 HD2 -0.04 -0.02 -0.02 -0.04 7.15 7.03 3deeA1 TYR 143 HE2 0.05 0.03 -0.07 -0.04 6.85 6.82 3deeA1 ARG 144 H 0.21 0.21 0.15 -0.55 8.46 8.48 3deeA1 ARG 144 HA -0.09 0.10 0.61 -0.75 4.34 4.21 3deeA1 ARG 144 HB2 -0.17 0.01 0.03 -0.04 1.90 1.73 3deeA1 ARG 144 HB3 -0.27 -0.02 0.11 -0.04 1.80 1.58 3deeA1 ARG 144 HG2 -0.03 0.02 -0.05 -0.04 1.67 1.57 3deeA1 ARG 144 HG3 0.05 0.02 -0.00 -0.04 1.67 1.70 3deeA1 ARG 144 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.16 3deeA1 ARG 144 HD3 0.04 0.05 -0.00 -0.04 3.22 3.26 3deeA1 TYR 145 H 0.20 0.04 -0.26 -0.55 8.29 7.72 3deeA1 TYR 145 HA -0.01 0.42 0.88 -0.75 4.56 5.09 3deeA1 TYR 145 HB2 -0.08 -0.03 -0.07 -0.04 3.06 2.84 3deeA1 TYR 145 HB3 -0.08 -0.03 -0.20 -0.04 2.98 2.63 3deeA1 TYR 145 HD2 -0.02 0.10 -0.24 -0.04 7.15 6.95 3deeA1 TYR 145 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.73 3deeA1 ASP 146 H 0.08 0.41 0.04 -0.55 8.40 8.38 3deeA1 ASP 146 HA -0.01 0.19 0.59 -0.75 4.63 4.65 3deeA1 ASP 146 HB2 0.03 0.18 0.05 -0.04 2.71 2.94 3deeA1 ASP 146 HB3 0.08 -0.31 0.26 -0.04 2.70 2.69 3deeA1 VAL 147 H -0.16 0.45 0.12 -0.55 8.24 8.10 3deeA1 VAL 147 HA -0.18 0.06 0.26 -0.75 4.13 3.52 3deeA1 VAL 147 HB -0.48 0.06 -0.04 -0.04 2.12 1.62 3deeA1 VAL 147 HG13 -0.54 0.07 -0.22 -0.04 0.97 0.24 3deeA1 VAL 147 HG23 -0.96 0.02 -0.16 -0.04 0.95 -0.19 3deeA1 THR 148 H -0.22 -0.01 -0.34 -0.55 8.28 7.16 3deeA1 THR 148 HA -0.21 0.22 0.58 -0.75 4.39 4.23 3deeA1 THR 148 HB 0.09 0.08 0.04 -0.04 4.32 4.49 3deeA1 THR 148 HG23 -0.42 -0.00 -0.10 -0.04 1.22 0.66 3deeA1 HIS 149 H 0.05 0.07 -0.43 -0.55 8.41 7.55 3deeA1 HIS 149 HA 0.05 0.28 0.91 -0.75 4.63 5.12 3deeA1 HIS 149 HB2 0.03 0.04 -0.11 -0.04 3.26 3.18 3deeA1 HIS 149 HB3 0.01 -0.18 0.14 -0.04 3.20 3.13 3deeA1 HIS 149 HD2 0.04 0.05 -0.01 -0.04 6.97 7.00 3deeA1 HIS 149 HE1 0.02 0.00 -0.05 -0.04 7.75 7.69 3deeA1 ASP 150 H 0.19 -0.01 0.13 -0.55 8.40 8.17 3deeA1 ASP 150 HA 0.03 0.26 0.75 -0.75 4.63 4.92 3deeA1 ASP 150 HB2 -0.60 0.00 -0.31 -0.04 2.71 1.76 3deeA1 ASP 150 HB3 0.05 -0.05 0.05 -0.04 2.70 2.71 3deeA1 LEU 151 H 0.02 0.57 0.08 -0.55 8.37 8.49 3deeA1 LEU 151 HA 0.03 -0.04 0.04 -0.75 4.35 3.62 3deeA1 LEU 151 HB2 -0.10 0.18 -0.02 -0.04 1.64 1.66 3deeA1 LEU 151 HB3 -0.15 -0.12 0.05 -0.04 1.64 1.38 3deeA1 LEU 151 HG -0.27 0.02 -0.42 -0.04 1.64 0.92 3deeA1 LEU 151 HD13 -0.62 -0.05 -0.33 -0.04 0.93 -0.10 3deeA1 LEU 151 HD23 -0.18 0.04 -0.16 -0.04 0.89 0.54 3deeA1 GLN 152 H 0.10 -0.01 -0.09 -0.55 8.47 7.92 3deeA1 GLN 152 HA 0.08 0.13 0.41 -0.75 4.36 4.22 3deeA1 GLN 152 HB2 0.05 -0.12 0.06 -0.04 2.15 2.10 3deeA1 GLN 152 HB3 0.02 0.15 -0.15 -0.04 2.02 1.99 3deeA1 GLN 152 HG2 0.03 0.04 -0.02 -0.04 2.40 2.40 3deeA1 GLN 152 HG3 0.07 0.07 -0.01 -0.04 2.39 2.48 3deeA1 GLN 152 HE21 0.46 0.02 -0.04 -0.04 6.97 7.37 3deeA1 GLN 152 HE22 0.15 0.05 -0.03 -0.04 7.69 7.82 3deeA1 GLU 153 H 0.03 0.13 0.17 -0.55 8.60 8.39 3deeA1 GLU 153 HA -0.43 0.19 0.72 -0.75 4.29 4.02 3deeA1 GLU 153 HB2 -0.05 -0.05 0.24 -0.04 2.09 2.19 3deeA1 GLU 153 HB3 -0.14 0.01 0.06 -0.04 1.99 1.88 3deeA1 GLU 153 HG2 -0.51 0.06 0.06 -0.04 2.34 1.91 3deeA1 GLU 153 HG3 0.07 -0.02 0.08 -0.04 2.34 2.43 3deeA1 ALA 154 H -0.20 0.55 0.02 -0.55 8.40 8.23 3deeA1 ALA 154 HA -0.07 0.00 0.43 -0.75 4.34 3.95 3deeA1 ALA 154 HB3 -0.03 0.02 -0.20 -0.04 1.41 1.16 3deeA1 GLU 155 H -0.06 0.09 0.06 -0.55 8.60 8.15 3deeA1 GLU 155 HA -0.04 0.12 0.55 -0.75 4.29 4.16 3deeA1 GLU 155 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.11 3deeA1 GLU 155 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 3deeA1 GLU 155 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 3deeA1 GLU 155 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 3deeA1 THR 156 H 0.02 0.91 0.44 -0.55 8.28 9.10 3deeA1 THR 156 HA 0.02 0.12 0.93 -0.75 4.39 4.70 3deeA1 THR 156 HB 0.08 -0.04 0.10 -0.04 4.32 4.41 3deeA1 THR 156 HG23 0.01 -0.04 -0.08 -0.04 1.22 1.07 3deeA1 ALA 157 H 0.03 0.19 0.18 -0.55 8.40 8.24 3deeA1 ALA 157 HA -0.02 0.30 1.06 -0.75 4.34 4.92 3deeA1 ALA 157 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3deeA1 LEU 158 H 0.01 0.71 0.36 -0.55 8.37 8.90 3deeA1 LEU 158 HA 0.14 0.17 1.01 -0.75 4.35 4.93 3deeA1 LEU 158 HB2 0.14 -0.01 -0.03 -0.04 1.64 1.71 3deeA1 LEU 158 HB3 0.23 0.08 -0.11 -0.04 1.64 1.80 3deeA1 LEU 158 HG 0.04 -0.13 -0.47 -0.04 1.64 1.04 3deeA1 LEU 158 HD13 -0.22 -0.01 -0.16 -0.04 0.93 0.50 3deeA1 LEU 158 HD23 0.12 0.00 -0.23 -0.04 0.89 0.75 3deeA1 LEU 159 H 0.25 0.59 0.30 -0.55 8.37 8.97 3deeA1 LEU 159 HA 0.14 0.29 1.02 -0.75 4.35 5.05 3deeA1 LEU 159 HB2 0.01 -0.07 0.02 -0.04 1.64 1.56 3deeA1 LEU 159 HB3 0.16 -0.03 0.14 -0.04 1.64 1.87 3deeA1 LEU 159 HG 0.15 0.03 -0.33 -0.04 1.64 1.45 3deeA1 LEU 159 HD13 -0.10 0.07 -0.12 -0.04 0.93 0.74 3deeA1 LEU 159 HD23 -0.72 -0.02 -0.08 -0.04 0.89 0.03 3deeA1 ILE 160 H 0.29 0.78 0.33 -0.55 8.25 9.09 3deeA1 ILE 160 HA 0.33 0.14 0.97 -0.75 4.18 4.87 3deeA1 ILE 160 HB 0.26 -0.01 0.09 -0.04 1.89 2.18 3deeA1 ILE 160 HG12 0.18 0.02 -0.08 -0.04 1.49 1.58 3deeA1 ILE 160 HG13 0.36 0.02 -0.09 -0.04 1.21 1.46 3deeA1 ILE 160 HG23 0.07 0.02 -0.14 -0.04 0.93 0.85 3deeA1 ILE 160 HD13 0.33 -0.05 -0.24 -0.04 0.88 0.87 3deeA1 TRP 161 H -0.01 0.25 0.28 -0.55 7.97 7.94 3deeA1 TRP 161 HA 0.06 0.54 0.72 -0.75 4.62 5.18 3deeA1 TRP 161 HB2 -0.07 0.06 0.06 -0.04 3.23 3.24 3deeA1 TRP 161 HB3 -0.06 -0.08 -0.26 -0.04 3.23 2.79 3deeA1 TRP 161 HD1 -0.05 0.33 -0.51 -0.04 7.22 6.95 3deeA1 TRP 161 HE1 -0.03 0.21 -0.07 -0.04 10.20 10.26 3deeA1 TRP 161 HE3 0.01 -0.10 -0.41 -0.04 7.59 7.05 3deeA1 TRP 161 HZ2 -0.01 -0.06 -0.08 -0.04 7.44 7.25 3deeA1 TRP 161 HZ3 0.04 -0.04 -0.11 -0.04 7.13 6.98 3deeA1 TRP 161 HH2 0.01 -0.05 -0.13 -0.04 7.19 6.97 3deeA1 ARG 162 H 0.24 0.24 0.11 -0.55 8.46 8.50 3deeA1 ARG 162 HA -0.17 0.19 0.89 -0.75 4.34 4.49 3deeA1 ARG 162 HB2 0.02 0.11 -0.12 -0.04 1.90 1.87 3deeA1 ARG 162 HB3 0.05 -0.03 0.07 -0.04 1.80 1.85 3deeA1 ARG 162 HG2 0.00 0.03 -0.19 -0.04 1.67 1.47 3deeA1 ARG 162 HG3 -0.05 -0.09 -0.47 -0.04 1.67 1.02 3deeA1 ARG 162 HD2 -0.02 0.05 -0.12 -0.04 3.22 3.09 3deeA1 ARG 162 HD3 -0.00 0.14 -0.07 -0.04 3.22 3.25 3deeA1 ASN 163 H -0.11 0.39 0.20 -0.55 8.53 8.46 3deeA1 ASN 163 HA 0.28 0.44 0.60 -0.75 4.76 5.33 3deeA1 ASN 163 HB2 0.20 -0.09 0.20 -0.04 2.88 3.15 3deeA1 ASN 163 HB3 0.15 0.08 0.07 -0.04 2.79 3.05 3deeA1 ASN 163 HD21 -0.04 -0.04 -0.00 -0.04 7.03 6.91 3deeA1 ASN 163 HD22 0.01 0.05 0.02 -0.04 7.74 7.78 3deeA1 ALA 164 H 0.11 0.24 0.08 -0.55 8.40 8.28 3deeA1 ALA 164 HA 0.05 0.13 0.43 -0.75 4.34 4.19 3deeA1 ALA 164 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3deeA1 GLU 165 H 0.03 0.04 -0.29 -0.55 8.60 7.83 3deeA1 GLU 165 HA 0.01 0.17 0.70 -0.75 4.29 4.42 3deeA1 GLU 165 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 3deeA1 GLU 165 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 3deeA1 GLU 165 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 3deeA1 GLU 165 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.25 3deeA1 ASP 166 H 0.01 0.54 -0.45 -0.55 8.40 7.95 3deeA1 ASP 166 HA -0.00 0.16 0.23 -0.75 4.63 4.25 3deeA1 ASP 166 HB2 -0.00 0.04 -0.19 -0.04 2.71 2.52 3deeA1 ASP 166 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.85 3deeA1 ASP 167 H -0.05 -0.04 -0.28 -0.55 8.40 7.49 3deeA1 ASP 167 HA -0.07 0.16 0.85 -0.75 4.63 4.82 3deeA1 ASP 167 HB2 -0.09 -0.11 0.04 -0.04 2.71 2.51 3deeA1 ASP 167 HB3 -0.10 0.10 0.01 -0.04 2.70 2.66 3deeA1 VAL 168 H -0.11 0.12 0.10 -0.55 8.24 7.80 3deeA1 VAL 168 HA -0.21 0.34 0.54 -0.75 4.13 4.05 3deeA1 VAL 168 HB -0.11 -0.07 0.14 -0.04 2.12 2.03 3deeA1 VAL 168 HG13 -0.11 0.01 0.07 -0.04 0.97 0.90 3deeA1 VAL 168 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 3deeA1 TYR 170 HA 0.14 0.23 0.52 -0.75 4.56 4.69 3deeA1 TYR 170 HB2 0.28 -0.07 -0.02 -0.04 3.06 3.22 3deeA1 TYR 170 HB3 0.12 -0.02 0.05 -0.04 2.98 3.08 3deeA1 TYR 170 HD2 0.11 -0.01 -0.23 -0.04 7.15 6.98 3deeA1 TYR 170 HE2 0.12 -0.02 -0.03 -0.04 6.85 6.87 3deeA1 GLN 171 H 0.48 0.40 0.32 -0.55 8.47 9.13 3deeA1 GLN 171 HA 0.26 0.07 0.54 -0.75 4.36 4.47 3deeA1 GLN 171 HB2 0.23 -0.09 0.15 -0.04 2.15 2.40 3deeA1 GLN 171 HB3 0.40 0.15 -0.08 -0.04 2.02 2.44 3deeA1 GLN 171 HG2 0.43 0.03 -0.02 -0.04 2.40 2.80 3deeA1 GLN 171 HG3 0.21 0.13 -0.32 -0.04 2.39 2.36 3deeA1 GLN 171 HE21 0.12 -0.04 -0.04 -0.04 6.97 6.97 3deeA1 GLN 171 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 3deeA1 THR 172 H 0.18 0.09 0.16 -0.55 8.28 8.16 3deeA1 THR 172 HA 0.14 0.00 0.59 -0.75 4.39 4.36 3deeA1 THR 172 HB 0.09 0.00 0.09 -0.04 4.32 4.45 3deeA1 THR 172 HG23 0.11 0.00 0.06 -0.04 1.22 1.35 3deeA1 LEU 173 H 0.10 0.70 0.29 -0.55 8.37 8.91 3deeA1 LEU 173 HA 0.12 0.11 0.88 -0.75 4.35 4.71 3deeA1 LEU 173 HB2 0.09 -0.02 -0.23 -0.04 1.64 1.45 3deeA1 LEU 173 HB3 0.07 -0.03 -0.10 -0.04 1.64 1.53 3deeA1 LEU 173 HG 0.09 0.05 -0.10 -0.04 1.64 1.64 3deeA1 LEU 173 HD13 0.05 0.00 -0.00 -0.04 0.93 0.93 3deeA1 LEU 173 HD23 0.02 0.02 -0.15 -0.04 0.89 0.73 3deeA1 ASP 174 H 0.13 0.12 0.09 -0.55 8.40 8.19 3deeA1 ASP 174 HA 0.07 0.18 0.72 -0.75 4.63 4.85 3deeA1 ASP 174 HB2 0.08 -0.04 0.14 -0.04 2.71 2.85 3deeA1 ASP 174 HB3 0.08 0.06 0.05 -0.04 2.70 2.85 3deeA1 GLY 175 H 0.07 0.12 0.11 -0.55 8.43 8.20 3deeA1 GLY 175 HA2 0.05 0.12 0.28 -0.51 4.01 3.95 3deeA1 GLY 175 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 3deeA1 PHE 176 H 0.22 -0.02 -0.16 -0.55 8.34 7.83 3deeA1 PHE 176 HA 0.02 0.12 0.49 -0.75 4.62 4.50 3deeA1 PHE 176 HB2 0.01 -0.04 0.06 -0.04 3.15 3.14 3deeA1 PHE 176 HB3 0.04 -0.09 -0.01 -0.04 3.06 2.96 3deeA1 PHE 176 HD2 -0.00 -0.00 -0.25 -0.04 7.28 6.98 3deeA1 PHE 176 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.23 3deeA1 PHE 176 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.19 3deeA1 ASP 177 H 0.31 -0.05 -0.27 -0.55 8.40 7.85 3deeA1 ASP 177 HA 0.53 0.08 0.18 -0.75 4.63 4.66 3deeA1 ASP 177 HB2 0.26 0.10 0.07 -0.04 2.71 3.10 3deeA1 ASP 177 HB3 0.48 0.05 0.05 -0.04 2.70 3.24 3deeA1 LEU 180 HA 0.03 -0.10 0.30 -0.75 4.35 3.83 3deeA1 LEU 180 HB2 0.05 -0.01 -0.18 -0.04 1.64 1.46 3deeA1 LEU 180 HB3 0.42 0.02 -0.67 -0.04 1.64 1.37 3deeA1 LEU 180 HG 0.40 0.06 -0.33 -0.04 1.64 1.72 3deeA1 LEU 180 HD13 0.16 -0.02 -0.03 -0.04 0.93 0.99 3deeA1 LEU 180 HD23 0.32 -0.02 -0.16 -0.04 0.89 0.98 3deeA1 LEU 181 H 0.18 0.70 1.12 -0.55 8.37 9.82 3deeA1 LEU 181 HA 0.05 0.03 0.43 -0.75 4.35 4.11 3deeA1 LEU 181 HB2 -0.05 -0.06 0.06 -0.04 1.64 1.55 3deeA1 LEU 181 HB3 -0.15 0.02 -0.02 -0.04 1.64 1.45 3deeA1 LEU 181 HG -0.10 0.14 0.12 -0.04 1.64 1.76 3deeA1 LEU 181 HD13 -0.42 -0.03 -0.03 -0.04 0.93 0.40 3deeA1 LEU 181 HD23 -0.84 -0.01 -0.05 -0.04 0.89 -0.05 3deeA1 GLU 182 H 0.01 0.10 -0.26 -0.55 8.60 7.91 3deeA1 GLU 182 HA -0.01 0.09 0.43 -0.75 4.29 4.04 3deeA1 GLU 182 HB2 -0.01 -0.03 -0.02 -0.04 2.09 2.00 3deeA1 GLU 182 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 3deeA1 GLU 182 HG2 -0.01 -0.05 -0.10 -0.04 2.34 2.14 3deeA1 GLU 182 HG3 -0.01 0.02 -0.21 -0.04 2.34 2.11 3deeA1 ILE 183 H 0.01 0.09 -0.33 -0.55 8.25 7.48 3deeA1 ILE 183 HA 0.01 -0.00 0.31 -0.75 4.18 3.74 3deeA1 ILE 183 HB 0.02 0.17 0.11 -0.04 1.89 2.15 3deeA1 ILE 183 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 3deeA1 ILE 183 HG13 -0.03 -0.03 -0.01 -0.04 1.21 1.10 3deeA1 ILE 183 HG23 0.03 -0.01 0.05 -0.04 0.93 0.96 3deeA1 ILE 183 HD13 -0.07 0.00 0.03 -0.04 0.88 0.80 3deeA1 GLY 185 HA2 -0.02 -0.10 0.32 -0.51 4.01 3.70 3deeA1 GLY 185 HA3 -0.02 -0.02 0.21 -0.51 4.01 3.67 3deeA1 SER 186 H 0.01 0.46 -1.52 -0.55 8.46 6.86 3deeA1 SER 186 HA 0.01 -0.02 0.57 -0.75 4.49 4.29 3deeA1 SER 186 HB2 0.01 0.16 0.18 -0.04 3.95 4.27 3deeA1 SER 186 HB3 0.01 -0.16 0.04 -0.04 3.93 3.78 3deeA1 SER 187 H 0.03 0.54 0.12 -0.55 8.46 8.60 3deeA1 SER 187 HA 0.03 0.01 0.52 -0.75 4.49 4.29 3deeA1 SER 187 HB2 0.03 -0.02 0.02 -0.04 3.95 3.94 3deeA1 SER 187 HB3 0.02 0.07 -0.03 -0.04 3.93 3.95 3deeA1 ALA 188 H 0.04 0.08 0.04 -0.55 8.40 8.01 3deeA1 ALA 188 HA 0.09 0.26 0.48 -0.75 4.34 4.42 3deeA1 ALA 188 HB3 0.05 -0.04 -0.03 -0.04 1.41 1.35 3deeA1 LEU 189 H 0.22 0.54 0.34 -0.55 8.37 8.93 3deeA1 LEU 189 HA 0.13 0.06 0.83 -0.75 4.35 4.62 3deeA1 LEU 189 HB2 0.15 0.23 -0.11 -0.04 1.64 1.86 3deeA1 LEU 189 HB3 0.29 0.03 0.06 -0.04 1.64 1.98 3deeA1 LEU 189 HG 0.14 0.12 -0.19 -0.04 1.64 1.66 3deeA1 LEU 189 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.84 3deeA1 LEU 189 HD23 0.28 -0.01 -0.09 -0.04 0.89 1.03 3deeA1 SER 190 H 0.11 0.09 0.11 -0.55 8.46 8.23 3deeA1 SER 190 HA 0.37 0.37 0.70 -0.75 4.49 5.18 3deeA1 SER 190 HB2 0.13 0.05 -0.35 -0.04 3.95 3.74 3deeA1 SER 190 HB3 0.14 0.13 -0.36 -0.04 3.93 3.80 3deeA1 PHE 191 H -0.07 0.28 0.11 -0.55 8.34 8.10 3deeA1 PHE 191 HA -1.35 0.11 0.52 -0.75 4.62 3.15 3deeA1 PHE 191 HB2 -1.80 0.09 0.12 -0.04 3.15 1.52 3deeA1 PHE 191 HB3 -0.51 -0.01 0.18 -0.04 3.06 2.68 3deeA1 PHE 191 HD2 -0.85 0.03 -0.07 -0.04 7.28 6.35 3deeA1 PHE 191 HE2 -0.21 0.00 -0.21 -0.04 7.38 6.93 3deeA1 PHE 191 HZ -0.19 0.15 0.06 -0.04 7.32 7.30 3deeA1 ASP 192 H -0.05 0.53 0.03 -0.55 8.40 8.37 3deeA1 ASP 192 HA -0.20 0.03 0.31 -0.75 4.63 4.02 3deeA1 ASP 192 HB2 -0.01 0.02 0.12 -0.04 2.71 2.79 3deeA1 ASP 192 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.59 3deeA1 THR 193 H -0.08 0.04 -0.32 -0.55 8.28 7.37 3deeA1 THR 193 HA -0.05 0.07 0.44 -0.75 4.39 4.09 3deeA1 THR 193 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 3deeA1 THR 193 HG23 0.01 0.04 -0.06 -0.04 1.22 1.16 3deeA1 LEU 194 H -0.22 0.55 -0.15 -0.55 8.37 8.00 3deeA1 LEU 194 HA -0.05 0.05 0.33 -0.75 4.35 3.93 3deeA1 LEU 194 HB2 -0.12 0.08 0.06 -0.04 1.64 1.62 3deeA1 LEU 194 HB3 -0.53 -0.00 0.21 -0.04 1.64 1.28 3deeA1 LEU 194 HG -0.08 -0.05 -0.23 -0.04 1.64 1.23 3deeA1 LEU 194 HD13 0.08 0.01 -0.03 -0.04 0.93 0.94 3deeA1 LEU 194 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.88 3deeA1 ALA 195 H -0.63 0.71 -0.00 -0.55 8.40 7.93 3deeA1 ALA 195 HA -0.04 -0.02 0.26 -0.75 4.34 3.79 3deeA1 ALA 195 HB3 -0.67 -0.01 0.07 -0.04 1.41 0.76 3deeA1 GLN 196 H -0.14 0.46 -0.35 -0.55 8.47 7.90 3deeA1 GLN 196 HA -0.00 -0.00 0.47 -0.75 4.36 4.07 3deeA1 GLN 196 HB2 -0.06 -0.03 0.11 -0.04 2.15 2.13 3deeA1 GLN 196 HB3 -0.05 0.10 0.14 -0.04 2.02 2.17 3deeA1 GLN 196 HG2 -0.02 -0.04 -0.02 -0.04 2.40 2.28 3deeA1 GLN 196 HG3 -0.02 0.03 -0.19 -0.04 2.39 2.17 3deeA1 GLN 196 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 3deeA1 GLN 196 HE22 -0.02 0.02 0.01 -0.04 7.69 7.65 3deeA1 THR 197 H -0.01 0.59 -0.10 -0.55 8.28 8.21 3deeA1 THR 197 HA 0.02 0.02 0.53 -0.75 4.39 4.21 3deeA1 THR 197 HB 0.05 0.10 0.14 -0.04 4.32 4.57 3deeA1 THR 197 HG23 0.12 -0.02 -0.03 -0.04 1.22 1.24 3deeA1 LEU 198 H 0.09 0.43 -0.11 -0.55 8.37 8.24 3deeA1 LEU 198 HA 0.26 0.07 0.51 -0.75 4.35 4.44 3deeA1 LEU 198 HB2 0.19 0.08 -0.00 -0.04 1.64 1.86 3deeA1 LEU 198 HB3 -0.14 -0.05 0.01 -0.04 1.64 1.42 3deeA1 LEU 198 HG 0.11 0.10 -0.02 -0.04 1.64 1.79 3deeA1 LEU 198 HD13 0.31 -0.02 -0.10 -0.04 0.93 1.08 3deeA1 LEU 198 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92 3deeA1 VAL 199 H 0.13 0.29 -0.43 -0.55 8.24 7.68 3deeA1 VAL 199 HA 0.39 0.01 0.30 -0.75 4.13 4.08 3deeA1 VAL 199 HB 0.04 0.22 0.11 -0.04 2.12 2.44 3deeA1 VAL 199 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 3deeA1 VAL 199 HG23 0.20 0.06 0.08 -0.04 0.95 1.24 3deeA1 GLU 200 H -0.29 0.24 -0.39 -0.55 8.60 7.61 3deeA1 GLU 200 HA -0.21 0.09 0.48 -0.75 4.29 3.90 3deeA1 GLU 200 HB2 -0.39 -0.05 0.10 -0.04 2.09 1.71 3deeA1 GLU 200 HB3 -0.30 -0.02 0.05 -0.04 1.99 1.67 3deeA1 GLU 200 HG2 -0.73 0.16 0.04 -0.04 2.34 1.77 3deeA1 GLU 200 HG3 -2.49 0.02 -0.17 -0.04 2.34 -0.34 3deeA1 PHE 201 H -0.31 0.44 -0.32 -0.55 8.34 7.61 3deeA1 PHE 201 HA -0.09 0.18 0.77 -0.75 4.62 4.73 3deeA1 PHE 201 HB2 -0.13 0.04 0.11 -0.04 3.15 3.13 3deeA1 PHE 201 HB3 -0.09 -0.04 0.07 -0.04 3.06 2.96 3deeA1 PHE 201 HD2 -0.06 0.01 -0.01 -0.04 7.28 7.17 3deeA1 PHE 201 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.30 3deeA1 PHE 201 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 3deeA1 PRO 203 HA 0.00 -0.07 0.24 -0.51 4.44 4.11 3deeA1 PRO 203 HB2 0.12 -0.01 -0.00 -0.04 2.28 2.34 3deeA1 PRO 203 HB3 0.03 -0.06 0.09 -0.04 2.02 2.04 3deeA1 PRO 203 HG2 -0.00 -0.04 0.08 -0.04 2.03 2.02 3deeA1 PRO 203 HG3 -0.04 0.01 0.09 -0.04 2.03 2.05 3deeA1 PRO 203 HD2 -0.36 -0.04 0.08 -0.04 3.68 3.31 3deeA1 PRO 203 HD3 -0.21 0.06 0.56 -0.04 3.65 4.02 3deeA1 LYS 204 H 0.05 0.08 0.11 -0.55 8.42 8.11 3deeA1 LYS 204 HA 0.10 0.15 0.37 -0.75 4.32 4.19 3deeA1 ALA 205 H 0.11 0.02 -0.18 -0.55 8.40 7.80 3deeA1 ALA 205 HA 0.04 0.04 0.49 -0.75 4.34 4.16 3deeA1 ALA 205 HB3 0.07 0.00 0.08 -0.04 1.41 1.51 3deeA1 ASP 206 H -0.05 0.15 0.19 -0.55 8.40 8.14 3deeA1 ASP 206 HA -0.49 0.26 0.52 -0.75 4.63 4.17 3deeA1 ASP 206 HB2 -0.57 -0.05 0.20 -0.04 2.71 2.26 3deeA1 ASP 206 HB3 -0.18 0.17 0.12 -0.04 2.70 2.77 3deeA1 ASN 207 H -0.03 0.19 -0.42 -0.55 8.53 7.72 3deeA1 ASN 207 HA -0.12 0.07 0.41 -0.75 4.76 4.37 3deeA1 ASN 207 HB2 0.06 0.06 -0.03 -0.04 2.88 2.92 3deeA1 ASN 207 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 3deeA1 ASN 207 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 3deeA1 ASN 207 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 3deeA1 TRP 208 H 0.01 0.25 -0.24 -0.55 7.97 7.44 3deeA1 TRP 208 HA -0.04 0.05 0.49 -0.75 4.62 4.37 3deeA1 TRP 208 HB2 -0.05 0.02 -0.04 -0.04 3.23 3.12 3deeA1 TRP 208 HB3 -0.04 0.04 0.06 -0.04 3.23 3.25 3deeA1 TRP 208 HD1 -0.02 0.03 0.10 -0.04 7.22 7.29 3deeA1 TRP 208 HE1 -0.02 0.36 -0.09 -0.04 10.20 10.41 3deeA1 TRP 208 HE3 -0.04 -0.08 -0.33 -0.04 7.59 7.09 3deeA1 TRP 208 HZ2 -0.04 0.08 -0.05 -0.04 7.44 7.39 3deeA1 TRP 208 HZ3 -0.07 -0.03 -0.09 -0.04 7.13 6.90 3deeA1 TRP 208 HH2 -0.06 0.12 -0.13 -0.04 7.19 7.08 3deeA1 LYS 209 H -1.28 0.27 -0.21 -0.55 8.42 6.64 3deeA1 LYS 209 HA -0.27 0.05 0.40 -0.75 4.32 3.75 3deeA1 LYS 209 HB2 -0.52 0.16 0.10 -0.04 1.87 1.56 3deeA1 LYS 209 HB3 -0.28 -0.03 -0.01 -0.04 1.79 1.43 3deeA1 LYS 209 HG2 -1.20 0.01 0.03 -0.04 1.46 0.26 3deeA1 LYS 209 HG3 -1.86 0.02 0.07 -0.04 1.46 -0.36 3deeA1 LYS 209 HD2 -0.40 -0.01 0.02 -0.04 1.69 1.26 3deeA1 LYS 209 HD3 -0.35 -0.04 -0.02 -0.04 1.68 1.23 3deeA1 LYS 209 HE2 -0.41 0.09 -0.03 -0.04 2.99 2.60 3deeA1 LYS 209 HE3 -0.39 0.01 0.01 -0.04 2.99 2.58 3deeA1 ASN 210 H -0.18 0.27 -0.34 -0.55 8.53 7.74 3deeA1 ASN 210 HA -0.06 0.05 0.59 -0.75 4.76 4.58 3deeA1 ASN 210 HB2 -0.06 0.15 0.12 -0.04 2.88 3.05 3deeA1 ASN 210 HB3 -0.06 -0.01 0.06 -0.04 2.79 2.74 3deeA1 ASN 210 HD21 -0.10 -0.01 -0.01 -0.04 7.03 6.87 3deeA1 ASN 210 HD22 -0.08 0.01 0.06 -0.04 7.74 7.69 3deeA1 ILE 211 H -0.00 0.35 -0.10 -0.55 8.25 7.95 3deeA1 ILE 211 HA -0.02 0.06 0.49 -0.75 4.18 3.96 3deeA1 ILE 211 HB 0.05 0.11 0.18 -0.04 1.89 2.18 3deeA1 ILE 211 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.45 3deeA1 ILE 211 HG13 0.01 0.10 0.07 -0.04 1.21 1.35 3deeA1 ILE 211 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.81 3deeA1 ILE 211 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.84 3deeA1 LEU 212 H 0.07 0.52 -0.15 -0.55 8.37 8.26 3deeA1 LEU 212 HA 0.00 0.04 0.36 -0.75 4.35 4.00 3deeA1 LEU 212 HB2 0.19 0.07 0.03 -0.04 1.64 1.89 3deeA1 LEU 212 HB3 0.22 0.07 0.11 -0.04 1.64 2.00 3deeA1 LEU 212 HG 0.28 -0.04 -0.20 -0.04 1.64 1.64 3deeA1 LEU 212 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 3deeA1 LEU 212 HD23 0.07 0.00 -0.10 -0.04 0.89 0.82 3deeA1 LEU 213 H 0.09 0.53 -0.12 -0.55 8.37 8.33 3deeA1 LEU 213 HA -0.57 -0.00 0.43 -0.75 4.35 3.45 3deeA1 LEU 213 HB2 -0.49 0.03 0.13 -0.04 1.64 1.27 3deeA1 LEU 213 HB3 -0.17 0.09 0.15 -0.04 1.64 1.66 3deeA1 LEU 213 HG -0.25 0.02 -0.19 -0.04 1.64 1.18 3deeA1 LEU 213 HD13 -0.93 -0.03 0.06 -0.04 0.93 -0.01 3deeA1 LEU 213 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.58 3deeA1 GLY 214 H -0.05 0.42 -0.38 -0.55 8.43 7.87 3deeA1 GLY 214 HA2 -0.05 -0.01 0.39 -0.51 4.01 3.83 3deeA1 GLY 214 HA3 -0.04 0.09 0.29 -0.51 4.01 3.84 3deeA1 LYS 215 H -0.06 0.46 -0.12 -0.55 8.42 8.15 3deeA1 LYS 215 HA -0.15 0.00 0.37 -0.75 4.32 3.78 3deeA1 LYS 215 HB2 -0.17 -0.01 0.09 -0.04 1.87 1.74 3deeA1 LYS 215 HB3 -0.19 0.12 0.16 -0.04 1.79 1.83 3deeA1 LYS 215 HG2 -1.06 0.02 -0.36 -0.04 1.46 0.01 3deeA1 LYS 215 HG3 -0.42 -0.03 -0.02 -0.04 1.46 0.94 3deeA1 LYS 215 HD2 -0.43 -0.02 -0.09 -0.04 1.69 1.11 3deeA1 LYS 215 HD3 -0.24 -0.04 -0.06 -0.04 1.68 1.30 3deeA1 LYS 215 HE2 -0.09 -0.00 -0.14 -0.04 2.99 2.72 3deeA1 LYS 215 HE3 -0.20 -0.02 -0.06 -0.04 2.99 2.67 3deeA1 TRP 216 H 0.05 0.69 -0.07 -0.55 7.97 8.09 3deeA1 TRP 216 HA -0.33 0.03 0.43 -0.75 4.62 3.99 3deeA1 TRP 216 HB2 -0.02 0.01 0.07 -0.04 3.23 3.25 3deeA1 TRP 216 HB3 -0.25 0.08 0.19 -0.04 3.23 3.21 3deeA1 TRP 216 HD1 -0.32 0.02 -0.18 -0.04 7.22 6.70 3deeA1 TRP 216 HE1 -0.36 0.03 -0.06 -0.04 10.20 9.77 3deeA1 TRP 216 HE3 0.04 0.02 -0.08 -0.04 7.59 7.52 3deeA1 TRP 216 HZ2 -0.09 0.07 -0.04 -0.04 7.44 7.34 3deeA1 TRP 216 HZ3 0.14 0.07 -0.17 -0.04 7.13 7.12 3deeA1 TRP 216 HH2 0.14 0.23 -0.23 -0.04 7.19 7.29 3deeA1 SER 217 H 0.05 0.73 -0.05 -0.55 8.46 8.64 3deeA1 SER 217 HA -0.05 0.01 0.48 -0.75 4.49 4.17 3deeA1 SER 217 HB2 -0.03 0.13 0.14 -0.04 3.95 4.15 3deeA1 SER 217 HB3 -0.02 -0.06 0.01 -0.04 3.93 3.83 3deeA1 GLY 218 H -0.04 0.49 -0.25 -0.55 8.43 8.08 3deeA1 GLY 218 HA2 0.03 0.00 0.54 -0.51 4.01 4.07 3deeA1 GLY 218 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 3deeA1 TRP 219 H 0.05 0.43 -0.17 -0.55 7.97 7.74 3deeA1 TRP 219 HA -0.26 0.03 0.50 -0.75 4.62 4.13 3deeA1 TRP 219 HB2 -0.33 0.20 0.17 -0.04 3.23 3.23 3deeA1 TRP 219 HB3 -0.36 -0.07 -0.04 -0.04 3.23 2.72 3deeA1 TRP 219 HD1 -0.18 -0.05 -0.13 -0.04 7.22 6.82 3deeA1 TRP 219 HE1 -0.10 -0.04 -0.05 -0.04 10.20 9.97 3deeA1 TRP 219 HE3 -0.26 0.01 -0.12 -0.04 7.59 7.18 3deeA1 TRP 219 HZ2 0.01 -0.11 -0.03 -0.04 7.44 7.27 3deeA1 TRP 219 HZ3 0.02 0.05 -0.19 -0.04 7.13 6.97 3deeA1 TRP 219 HH2 0.06 0.12 -0.07 -0.04 7.19 7.26 3deeA1 ILE 220 H -0.12 0.32 -0.24 -0.55 8.25 7.65 3deeA1 ILE 220 HA -0.09 0.23 0.66 -0.75 4.18 4.23 3deeA1 ILE 220 HB -0.11 0.10 0.20 -0.04 1.89 2.04 3deeA1 ILE 220 HG12 -0.47 0.02 -0.06 -0.04 1.49 0.94 3deeA1 ILE 220 HG13 -0.66 0.11 0.02 -0.04 1.21 0.64 3deeA1 ILE 220 HG23 0.03 -0.00 -0.07 -0.04 0.93 0.85 3deeA1 ILE 220 HD13 -0.37 -0.04 -0.05 -0.04 0.88 0.37 3deeA1 GLU 221 H -0.00 0.47 -0.01 -0.55 8.60 8.51 3deeA1 GLU 221 HA 0.03 0.04 0.48 -0.75 4.29 4.09 3deeA1 GLU 221 HB2 0.02 0.05 0.19 -0.04 2.09 2.31 3deeA1 GLU 221 HB3 0.05 0.07 0.17 -0.04 1.99 2.23 3deeA1 GLU 221 HG2 0.04 -0.01 0.09 -0.04 2.34 2.41 3deeA1 GLU 221 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 3deeA1 GLN 222 H 0.05 0.46 -0.19 -0.55 8.47 8.24 3deeA1 GLN 222 HA 0.20 0.00 0.53 -0.75 4.36 4.34 3deeA1 GLN 222 HB2 -0.08 -0.00 0.02 -0.04 2.15 2.05 3deeA1 GLN 222 HB3 0.38 -0.01 0.04 -0.04 2.02 2.40 3deeA1 GLN 222 HG2 0.12 0.06 0.08 -0.04 2.40 2.62 3deeA1 GLN 222 HG3 0.13 -0.04 -0.02 -0.04 2.39 2.41 3deeA1 GLN 222 HE21 0.13 -0.03 -0.02 -0.04 6.97 7.01 3deeA1 GLN 222 HE22 0.12 -0.02 -0.04 -0.04 7.69 7.70 3deeA1 ARG 223 H 0.01 0.28 -0.66 -0.55 8.46 7.54 3deeA1 ARG 223 HA -0.01 0.17 0.32 -0.75 4.34 4.07 3deeA1 ARG 223 HB2 0.09 -0.17 -0.25 -0.04 1.90 1.53 3deeA1 ARG 223 HB3 0.19 0.23 0.22 -0.04 1.80 2.40 3deeA1 ARG 223 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 3deeA1 ARG 223 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 3deeA1 ARG 223 HD2 0.07 -0.16 -0.48 -0.04 3.22 2.61 3deeA1 ARG 223 HD3 0.09 0.28 -0.10 -0.04 3.22 3.45 3deeA1 ILE 224 H -0.27 0.48 0.04 -0.55 8.25 7.95 3deeA1 ILE 224 HA -0.53 0.11 0.62 -0.75 4.18 3.62 3deeA1 ILE 224 HB -0.73 -0.04 0.10 -0.04 1.89 1.18 3deeA1 ILE 224 HG12 -2.11 0.02 -0.11 -0.04 1.49 -0.75 3deeA1 ILE 224 HG13 -1.20 0.04 -0.23 -0.04 1.21 -0.22 3deeA1 ILE 224 HG23 -1.15 -0.02 -0.10 -0.04 0.93 -0.37 3deeA1 ILE 224 HD13 -1.21 -0.02 -0.06 -0.04 0.88 -0.46 3deeA1 ILE 225 H -0.20 0.35 0.06 -0.55 8.25 7.91 3deeA1 ILE 225 HA -0.13 0.20 0.88 -0.75 4.18 4.37 3deeA1 ILE 225 HB -0.09 0.04 -0.12 -0.04 1.89 1.69 3deeA1 ILE 225 HG12 -0.26 -0.06 -0.28 -0.04 1.49 0.84 3deeA1 ILE 225 HG13 -0.27 0.02 -0.32 -0.04 1.21 0.61 3deeA1 ILE 225 HG23 -0.15 -0.01 -0.27 -0.04 0.93 0.45 3deeA1 ILE 225 HD13 -1.15 -0.00 -0.12 -0.04 0.88 -0.43 3deeA1 ILE 226 H -0.03 0.80 0.27 -0.55 8.25 8.74 3deeA1 ILE 226 HA -0.01 0.16 0.82 -0.75 4.18 4.39 3deeA1 ILE 226 HB -0.12 0.05 0.08 -0.04 1.89 1.86 3deeA1 ILE 226 HG12 -0.08 -0.03 -0.24 -0.04 1.49 1.10 3deeA1 ILE 226 HG13 -0.11 0.06 -0.21 -0.04 1.21 0.90 3deeA1 ILE 226 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 3deeA1 ILE 226 HD13 -0.06 0.00 -0.02 -0.04 0.88 0.75 3deeA1 PRO 227 HA -1.18 0.16 0.61 -0.51 4.44 3.52 3deeA1 PRO 227 HB2 -0.63 -0.01 -0.03 -0.04 2.28 1.58 3deeA1 PRO 227 HB3 -1.10 -0.01 0.04 -0.04 2.02 0.91 3deeA1 PRO 227 HG2 -0.87 0.06 0.06 -0.04 2.03 1.24 3deeA1 PRO 227 HG3 -0.96 0.01 0.05 -0.04 2.03 1.08 3deeA1 PRO 227 HD2 -0.27 0.13 0.20 -0.04 3.68 3.70 3deeA1 PRO 227 HD3 -0.19 0.14 0.17 -0.04 3.65 3.73 3deeA1 SER 228 H -0.31 0.65 0.17 -0.55 8.46 8.43 3deeA1 SER 228 HA -0.11 0.17 0.69 -0.75 4.49 4.49 3deeA1 SER 228 HB2 -0.04 0.02 -0.32 -0.04 3.95 3.56 3deeA1 SER 228 HB3 -0.03 -0.09 -0.06 -0.04 3.93 3.70 3deeA1 LEU 229 H -0.08 0.33 0.01 -0.55 8.37 8.08 3deeA1 LEU 229 HA -0.01 0.01 0.63 -0.75 4.35 4.22 3deeA1 LEU 229 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 3deeA1 LEU 229 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 3deeA1 LEU 229 HG -0.15 0.04 -0.31 -0.04 1.64 1.18 3deeA1 LEU 229 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 3deeA1 LEU 229 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.80 3deeA1 SER 230 H 0.01 0.12 0.08 -0.55 8.46 8.12 3deeA1 SER 230 HA 0.00 0.23 0.52 -0.75 4.49 4.49 3deeA1 SER 230 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 3deeA1 SER 230 HB3 0.01 0.01 0.05 -0.04 3.93 3.95