============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 12 0.840 15.400 17.200 -7.828 -99.200 -91.000 TYR 13 0.840 15.751 21.227 -3.306 -99.200 -91.000 HIS 22 0.900 15.755 14.315 6.421 -99.200 -91.000 TYR 35 0.840 2.528 -3.183 22.487 -99.200 -91.000 TYR 47 0.840 -5.112 13.318 24.382 -99.200 -91.000 PHE 48 1.000 -2.349 15.878 16.556 -99.200 -91.000 TYR 56 0.840 9.151 21.360 6.066 -99.200 -91.000 TYR 60 0.840 22.020 25.271 -0.685 -99.200 -91.000 TYR 64 0.840 19.488 25.537 11.759 -99.200 -91.000 PHE 67 1.000 11.597 24.921 4.628 -99.200 -91.000 PHE 78 1.000 0.071 32.459 4.847 -99.200 -91.000 PHE 83 1.000 3.440 31.841 9.693 -99.200 -91.000 HIS 84 0.900 -0.025 28.076 16.025 -99.200 -91.000 HIS 86 0.900 6.264 27.960 23.169 -99.200 -91.000 HIS 90 0.900 13.473 27.013 16.191 -99.200 -91.000 HIS 96 0.900 21.760 31.150 19.032 -99.200 -91.000 PHE 101 1.000 13.521 29.417 3.703 -99.200 -91.000 PHE 106 1.000 -1.021 34.470 -0.432 -99.200 -91.000 TYR 113 0.840 4.310 35.177 -3.569 -99.200 -91.000 HIS 119 0.900 11.121 41.026 4.981 -99.200 -91.000 TRP 123 1.040 4.446 42.598 7.977 -99.200 -91.000 TRP6 123 1.020 2.451 43.824 7.555 -99.200 -91.000 TRP 124 1.040 2.852 35.824 14.854 -99.200 -91.000 TRP6 124 1.020 3.271 35.804 17.170 -99.200 -91.000 HIS 143 0.900 9.494 44.565 2.345 -99.200 -91.000 HIS 145 0.900 13.239 37.582 -2.559 -99.200 -91.000 TYR 151 0.840 8.608 17.443 -14.549 -99.200 -91.000 TYR 157 0.840 13.168 24.524 -0.049 -99.200 -91.000 TYR 165 0.840 18.235 33.787 2.967 -99.200 -91.000 PHE 166 1.000 24.226 30.254 0.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y1oA1 THR 32 HA 0.02 0.01 0.18 -0.75 4.39 3.85 1y1oA1 THR 32 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 1y1oA1 THR 32 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1y1oA1 LEU 33 H 0.03 0.15 0.06 -0.55 8.37 8.07 1y1oA1 LEU 33 HA 0.03 0.11 0.48 -0.75 4.35 4.23 1y1oA1 LEU 33 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 1y1oA1 LEU 33 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.62 1y1oA1 LEU 33 HG 0.04 -0.01 -0.25 -0.04 1.64 1.38 1y1oA1 LEU 33 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1y1oA1 LEU 33 HD23 0.05 0.01 -0.28 -0.04 0.89 0.63 1y1oA1 GLU 34 H 0.06 0.12 -0.12 -0.55 8.60 8.11 1y1oA1 GLU 34 HA 0.15 0.08 0.39 -0.75 4.29 4.17 1y1oA1 GLU 34 HB2 0.08 0.04 0.09 -0.04 2.09 2.25 1y1oA1 GLU 34 HB3 0.05 -0.01 0.06 -0.04 1.99 2.06 1y1oA1 GLU 34 HG2 0.08 0.00 -0.21 -0.04 2.34 2.17 1y1oA1 GLU 34 HG3 0.11 0.02 0.02 -0.04 2.34 2.45 1y1oA1 ASP 35 H 0.05 0.14 -0.28 -0.55 8.40 7.76 1y1oA1 ASP 35 HA 0.05 0.04 0.41 -0.75 4.63 4.38 1y1oA1 ASP 35 HB2 0.03 0.26 0.11 -0.04 2.71 3.07 1y1oA1 ASP 35 HB3 0.03 -0.01 0.00 -0.04 2.70 2.68 1y1oA1 ASP 36 H 0.04 0.55 -0.10 -0.55 8.40 8.34 1y1oA1 ASP 36 HA 0.02 0.01 0.49 -0.75 4.63 4.40 1y1oA1 ASP 36 HB2 0.03 0.06 0.14 -0.04 2.71 2.89 1y1oA1 ASP 36 HB3 0.02 -0.09 -0.04 -0.04 2.70 2.55 1y1oA1 LEU 37 H 0.07 0.69 -0.16 -0.55 8.37 8.42 1y1oA1 LEU 37 HA 0.09 -0.00 0.63 -0.75 4.35 4.32 1y1oA1 LEU 37 HB2 0.11 0.11 0.10 -0.04 1.64 1.92 1y1oA1 LEU 37 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.56 1y1oA1 LEU 37 HG 0.02 0.04 -0.06 -0.04 1.64 1.59 1y1oA1 LEU 37 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 1y1oA1 LEU 37 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1y1oA1 ASN 38 H 0.10 0.54 -0.12 -0.55 8.53 8.51 1y1oA1 ASN 38 HA 0.13 0.02 0.53 -0.75 4.76 4.69 1y1oA1 ASN 38 HB2 0.09 0.02 0.12 -0.04 2.88 3.08 1y1oA1 ASN 38 HB3 0.07 0.10 0.23 -0.04 2.79 3.14 1y1oA1 ASN 38 HD21 0.06 0.01 0.02 -0.04 7.03 7.08 1y1oA1 ASN 38 HD22 0.08 -0.01 0.06 -0.04 7.74 7.82 1y1oA1 ALA 39 H 0.04 0.64 0.02 -0.55 8.40 8.56 1y1oA1 ALA 39 HA 0.03 0.05 0.48 -0.75 4.34 4.15 1y1oA1 ALA 39 HB3 0.01 0.01 0.14 -0.04 1.41 1.54 1y1oA1 THR 40 H 0.02 0.49 -0.28 -0.55 8.28 7.96 1y1oA1 THR 40 HA -0.18 -0.11 0.45 -0.75 4.39 3.80 1y1oA1 THR 40 HB 0.07 0.11 0.23 -0.04 4.32 4.69 1y1oA1 THR 40 HG23 -0.28 0.02 -0.11 -0.04 1.22 0.81 1y1oA1 ASN 41 H 0.10 0.69 0.01 -0.55 8.53 8.79 1y1oA1 ASN 41 HA 0.21 -0.02 0.55 -0.75 4.76 4.74 1y1oA1 ASN 41 HB2 0.13 0.06 0.17 -0.04 2.88 3.19 1y1oA1 ASN 41 HB3 0.09 0.26 0.10 -0.04 2.79 3.20 1y1oA1 ASN 41 HD21 0.30 -0.10 -0.16 -0.04 7.03 7.04 1y1oA1 ASN 41 HD22 0.34 -0.02 -0.13 -0.04 7.74 7.89 1y1oA1 GLU 42 H 0.05 0.48 -0.20 -0.55 8.60 8.38 1y1oA1 GLU 42 HA 0.02 0.04 0.54 -0.75 4.29 4.13 1y1oA1 GLU 42 HB2 0.05 0.04 0.15 -0.04 2.09 2.28 1y1oA1 GLU 42 HB3 0.05 0.09 0.22 -0.04 1.99 2.31 1y1oA1 GLU 42 HG2 0.04 -0.02 -0.12 -0.04 2.34 2.20 1y1oA1 GLU 42 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 1y1oA1 TYR 43 H 0.09 0.56 0.00 -0.55 8.29 8.39 1y1oA1 TYR 43 HA -0.02 0.01 0.51 -0.75 4.56 4.30 1y1oA1 TYR 43 HB2 -0.08 -0.02 0.16 -0.04 3.06 3.08 1y1oA1 TYR 43 HB3 -0.24 0.08 0.22 -0.04 2.98 3.00 1y1oA1 TYR 43 HD2 -0.22 0.01 -0.11 -0.04 7.15 6.80 1y1oA1 TYR 43 HE2 0.02 0.02 -0.12 -0.04 6.85 6.73 1y1oA1 TYR 44 H -0.01 0.57 -0.08 -0.55 8.29 8.22 1y1oA1 TYR 44 HA -0.16 0.01 0.56 -0.75 4.56 4.22 1y1oA1 TYR 44 HB2 -0.00 0.12 0.18 -0.04 3.06 3.32 1y1oA1 TYR 44 HB3 -0.04 -0.07 0.06 -0.04 2.98 2.88 1y1oA1 TYR 44 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.03 1y1oA1 TYR 44 HE2 -0.64 -0.00 -0.06 -0.04 6.85 6.10 1y1oA1 ARG 45 H 0.05 0.50 -0.09 -0.55 8.46 8.37 1y1oA1 ARG 45 HA 0.03 0.08 0.70 -0.75 4.34 4.38 1y1oA1 ARG 45 HB2 0.01 0.06 0.29 -0.04 1.90 2.22 1y1oA1 ARG 45 HB3 0.02 -0.05 0.06 -0.04 1.80 1.79 1y1oA1 ARG 45 HG2 0.01 -0.05 0.21 -0.04 1.67 1.81 1y1oA1 ARG 45 HG3 -0.01 0.10 0.23 -0.04 1.67 1.94 1y1oA1 ARG 45 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 1y1oA1 ARG 45 HD3 -0.48 0.01 -0.00 -0.04 3.22 2.70 1y1oA1 GLU 46 H -0.03 0.69 0.13 -0.55 8.60 8.84 1y1oA1 GLU 46 HA -0.02 0.02 0.51 -0.75 4.29 4.05 1y1oA1 GLU 46 HB2 -0.08 0.04 0.12 -0.04 2.09 2.13 1y1oA1 GLU 46 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.93 1y1oA1 GLU 46 HG2 0.01 -0.05 0.07 -0.04 2.34 2.32 1y1oA1 GLU 46 HG3 0.00 0.20 0.13 -0.04 2.34 2.64 1y1oA1 ARG 47 H -0.19 0.37 -0.36 -0.55 8.46 7.72 1y1oA1 ARG 47 HA -0.11 0.14 0.74 -0.75 4.34 4.35 1y1oA1 ARG 47 HB2 -0.34 0.03 0.06 -0.04 1.90 1.61 1y1oA1 ARG 47 HB3 -0.19 -0.04 0.12 -0.04 1.80 1.65 1y1oA1 ARG 47 HG2 -0.49 -0.04 -0.04 -0.04 1.67 1.05 1y1oA1 ARG 47 HG3 -1.31 -0.05 -0.02 -0.04 1.67 0.24 1y1oA1 ARG 47 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.06 1y1oA1 ARG 47 HD3 -0.12 0.04 -0.01 -0.04 3.22 3.10 1y1oA1 GLY 48 H -0.04 0.37 -0.39 -0.55 8.43 7.83 1y1oA1 GLY 48 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1y1oA1 GLY 48 HA3 -0.02 0.01 0.39 -0.51 4.01 3.88 1y1oA1 ILE 49 H -0.00 0.61 0.08 -0.55 8.25 8.39 1y1oA1 ILE 49 HA 0.01 0.21 0.92 -0.75 4.18 4.57 1y1oA1 ILE 49 HB 0.01 -0.03 0.14 -0.04 1.89 1.97 1y1oA1 ILE 49 HG12 0.00 0.00 -0.07 -0.04 1.49 1.38 1y1oA1 ILE 49 HG13 -0.03 0.11 -0.37 -0.04 1.21 0.88 1y1oA1 ILE 49 HG23 -0.21 -0.04 -0.11 -0.04 0.93 0.54 1y1oA1 ILE 49 HD13 0.07 -0.02 -0.06 -0.04 0.88 0.84 1y1oA1 ALA 50 H 0.03 0.42 0.07 -0.55 8.40 8.38 1y1oA1 ALA 50 HA 0.14 0.14 0.73 -0.75 4.34 4.60 1y1oA1 ALA 50 HB3 -0.14 0.00 -0.17 -0.04 1.41 1.07 1y1oA1 VAL 51 H 0.09 0.56 0.22 -0.55 8.24 8.57 1y1oA1 VAL 51 HA 0.04 0.20 1.01 -0.75 4.13 4.63 1y1oA1 VAL 51 HB 0.09 -0.07 0.28 -0.04 2.12 2.38 1y1oA1 VAL 51 HG13 0.15 0.01 -0.03 -0.04 0.97 1.06 1y1oA1 VAL 51 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 1y1oA1 ILE 52 H -0.00 0.32 0.02 -0.55 8.25 8.04 1y1oA1 ILE 52 HA 0.10 0.28 0.96 -0.75 4.18 4.77 1y1oA1 ILE 52 HB 0.25 -0.03 -0.07 -0.04 1.89 2.00 1y1oA1 ILE 52 HG12 0.16 0.05 -0.40 -0.04 1.49 1.26 1y1oA1 ILE 52 HG13 0.13 -0.10 -0.75 -0.04 1.21 0.45 1y1oA1 ILE 52 HG23 0.32 0.00 -0.30 -0.04 0.93 0.91 1y1oA1 ILE 52 HD13 0.27 -0.00 -0.28 -0.04 0.88 0.83 1y1oA1 HIS 53 H 0.13 0.64 0.35 -0.55 8.41 8.99 1y1oA1 HIS 53 HA 0.09 0.12 0.96 -0.75 4.63 5.05 1y1oA1 HIS 53 HB2 0.00 0.02 0.01 -0.04 3.26 3.25 1y1oA1 HIS 53 HB3 -0.01 0.13 -0.07 -0.04 3.20 3.20 1y1oA1 HIS 53 HD2 0.04 0.01 -0.23 -0.04 6.97 6.75 1y1oA1 HIS 53 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.71 1y1oA1 LYS 54 H 0.07 0.09 0.15 -0.55 8.42 8.18 1y1oA1 LYS 54 HA -0.70 0.21 0.78 -0.75 4.32 3.86 1y1oA1 LYS 54 HB2 -0.16 -0.08 0.08 -0.04 1.87 1.67 1y1oA1 LYS 54 HB3 -0.11 -0.03 0.05 -0.04 1.79 1.65 1y1oA1 LYS 54 HG2 -0.33 0.28 -0.09 -0.04 1.46 1.28 1y1oA1 LYS 54 HG3 -1.06 -0.01 0.07 -0.04 1.46 0.42 1y1oA1 LYS 54 HD2 -0.05 -0.08 -0.00 -0.04 1.69 1.51 1y1oA1 LYS 54 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.50 1y1oA1 LYS 54 HE2 -0.18 -0.02 0.04 -0.04 2.99 2.79 1y1oA1 LYS 54 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.84 1y1oA1 LYS 55 H -0.33 0.71 0.37 -0.55 8.42 8.61 1y1oA1 LYS 55 HA -0.09 0.10 0.70 -0.75 4.32 4.28 1y1oA1 LYS 55 HB2 -0.16 -0.04 0.15 -0.04 1.87 1.77 1y1oA1 LYS 55 HB3 -0.10 0.07 -0.01 -0.04 1.79 1.72 1y1oA1 LYS 55 HG2 -0.07 -0.01 0.00 -0.04 1.46 1.33 1y1oA1 LYS 55 HG3 -0.12 -0.02 -0.05 -0.04 1.46 1.23 1y1oA1 LYS 55 HD2 -0.14 0.25 -0.02 -0.04 1.69 1.75 1y1oA1 LYS 55 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.45 1y1oA1 LYS 55 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1y1oA1 LYS 55 HE3 -0.05 -0.04 -0.04 -0.04 2.99 2.82 1y1oA1 PRO 56 HA -0.04 -0.02 0.49 -0.51 4.44 4.36 1y1oA1 PRO 56 HB2 -0.03 0.03 -0.07 -0.04 2.28 2.18 1y1oA1 PRO 56 HB3 -0.02 0.00 0.08 -0.04 2.02 2.04 1y1oA1 PRO 56 HG2 -0.04 0.01 0.07 -0.04 2.03 2.04 1y1oA1 PRO 56 HG3 -0.03 0.04 0.08 -0.04 2.03 2.07 1y1oA1 PRO 56 HD2 -0.05 0.05 0.19 -0.04 3.68 3.83 1y1oA1 PRO 56 HD3 -0.06 0.23 0.26 -0.04 3.65 4.05 1y1oA1 THR 57 H -0.00 0.04 0.15 -0.55 8.28 7.92 1y1oA1 THR 57 HA 0.01 0.09 0.46 -0.75 4.39 4.19 1y1oA1 THR 57 HB 0.11 -0.04 0.06 -0.04 4.32 4.41 1y1oA1 THR 57 HG23 0.20 0.03 -0.01 -0.04 1.22 1.39 1y1oA1 PRO 58 HA 0.00 0.08 0.56 -0.51 4.44 4.57 1y1oA1 PRO 58 HB2 0.00 -0.02 -0.04 -0.04 2.28 2.18 1y1oA1 PRO 58 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1y1oA1 PRO 58 HG2 0.02 0.05 -0.04 -0.04 2.03 2.01 1y1oA1 PRO 58 HG3 -0.02 -0.04 0.03 -0.04 2.03 1.97 1y1oA1 PRO 58 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 1y1oA1 PRO 58 HD3 -0.02 0.25 0.21 -0.04 3.65 4.05 1y1oA1 VAL 59 H -0.01 0.22 0.15 -0.55 8.24 8.05 1y1oA1 VAL 59 HA -0.05 0.26 0.98 -0.75 4.13 4.56 1y1oA1 VAL 59 HB -0.04 0.01 0.05 -0.04 2.12 2.09 1y1oA1 VAL 59 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.54 1y1oA1 VAL 59 HG23 -0.11 0.02 -0.31 -0.04 0.95 0.51 1y1oA1 GLN 60 H -0.00 0.57 0.18 -0.55 8.47 8.67 1y1oA1 GLN 60 HA 0.00 0.11 0.85 -0.75 4.36 4.58 1y1oA1 GLN 60 HB2 0.02 0.01 0.03 -0.04 2.15 2.18 1y1oA1 GLN 60 HB3 0.08 -0.01 0.09 -0.04 2.02 2.14 1y1oA1 GLN 60 HG2 0.04 -0.01 -0.07 -0.04 2.40 2.32 1y1oA1 GLN 60 HG3 0.10 -0.06 -0.34 -0.04 2.39 2.05 1y1oA1 GLN 60 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1y1oA1 GLN 60 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.62 1y1oA1 ILE 61 H -0.01 0.23 0.11 -0.55 8.25 8.03 1y1oA1 ILE 61 HA -0.05 0.05 0.80 -0.75 4.18 4.22 1y1oA1 ILE 61 HB -0.01 0.02 0.12 -0.04 1.89 1.97 1y1oA1 ILE 61 HG12 -0.06 -0.00 -0.03 -0.04 1.49 1.35 1y1oA1 ILE 61 HG13 -0.05 -0.01 -0.16 -0.04 1.21 0.95 1y1oA1 ILE 61 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.66 1y1oA1 ILE 61 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1y1oA1 VAL 62 H -0.03 0.45 0.41 -0.55 8.24 8.53 1y1oA1 VAL 62 HA 0.04 0.18 0.85 -0.75 4.13 4.44 1y1oA1 VAL 62 HB 0.04 0.00 -0.09 -0.04 2.12 2.03 1y1oA1 VAL 62 HG13 0.08 -0.01 -0.09 -0.04 0.97 0.91 1y1oA1 VAL 62 HG23 0.23 0.01 -0.21 -0.04 0.95 0.94 1y1oA1 ARG 63 H -0.04 0.40 0.37 -0.55 8.46 8.64 1y1oA1 ARG 63 HA 0.00 0.22 0.93 -0.75 4.34 4.74 1y1oA1 ARG 63 HB2 -0.01 0.04 -0.24 -0.04 1.90 1.64 1y1oA1 ARG 63 HB3 -0.04 -0.19 0.01 -0.04 1.80 1.54 1y1oA1 ARG 63 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 1y1oA1 ARG 63 HG3 0.01 0.07 0.08 -0.04 1.67 1.79 1y1oA1 ARG 63 HD2 0.00 0.02 -0.08 -0.04 3.22 3.13 1y1oA1 ARG 63 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.03 1y1oA1 VAL 64 H 0.01 0.30 0.18 -0.55 8.24 8.19 1y1oA1 VAL 64 HA -0.10 0.17 1.10 -0.75 4.13 4.55 1y1oA1 VAL 64 HB -0.16 0.07 -0.08 -0.04 2.12 1.91 1y1oA1 VAL 64 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1y1oA1 VAL 64 HG23 0.13 -0.01 -0.01 -0.04 0.95 1.01 1y1oA1 ASP 65 H -0.17 0.63 0.34 -0.55 8.40 8.66 1y1oA1 ASP 65 HA 0.02 0.16 0.88 -0.75 4.63 4.93 1y1oA1 ASP 65 HB2 -0.09 -0.01 0.08 -0.04 2.71 2.65 1y1oA1 ASP 65 HB3 -0.05 0.02 -0.10 -0.04 2.70 2.53 1y1oA1 TYR 66 H 0.16 0.21 0.12 -0.55 8.29 8.23 1y1oA1 TYR 66 HA -0.01 0.16 0.83 -0.75 4.56 4.79 1y1oA1 TYR 66 HB2 -0.01 -0.03 0.15 -0.04 3.06 3.13 1y1oA1 TYR 66 HB3 -0.01 0.12 0.04 -0.04 2.98 3.09 1y1oA1 TYR 66 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.03 1y1oA1 TYR 66 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 1y1oA1 PRO 67 HA 0.03 0.12 0.49 -0.51 4.44 4.57 1y1oA1 PRO 67 HB2 0.00 -0.17 -0.00 -0.04 2.28 2.07 1y1oA1 PRO 67 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 1y1oA1 PRO 67 HG2 -0.03 0.05 -0.29 -0.04 2.03 1.72 1y1oA1 PRO 67 HG3 -0.04 -0.00 -0.16 -0.04 2.03 1.78 1y1oA1 PRO 67 HD2 0.01 0.31 -0.33 -0.04 3.68 3.63 1y1oA1 PRO 67 HD3 -0.09 0.12 -0.08 -0.04 3.65 3.56 1y1oA1 LYS 68 H 0.01 -0.00 0.08 -0.55 8.42 7.95 1y1oA1 LYS 68 HA 0.02 0.17 0.51 -0.75 4.32 4.26 1y1oA1 LYS 68 HB2 0.01 -0.24 0.24 -0.04 1.87 1.84 1y1oA1 LYS 68 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 1y1oA1 LYS 68 HG2 0.01 0.05 0.07 -0.04 1.46 1.54 1y1oA1 LYS 68 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 1y1oA1 LYS 68 HD2 0.00 -0.15 0.17 -0.04 1.69 1.67 1y1oA1 LYS 68 HD3 0.00 0.04 0.09 -0.04 1.68 1.77 1y1oA1 LYS 68 HE2 0.00 -0.03 0.07 -0.04 2.99 3.00 1y1oA1 LYS 68 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1y1oA1 ARG 69 H 0.01 0.01 0.14 -0.55 8.46 8.06 1y1oA1 ARG 69 HA 0.01 0.16 0.52 -0.75 4.34 4.28 1y1oA1 ARG 69 HB2 0.00 -0.02 0.01 -0.04 1.90 1.86 1y1oA1 ARG 69 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 1y1oA1 ARG 69 HG2 0.00 -0.10 0.12 -0.04 1.67 1.65 1y1oA1 ARG 69 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1y1oA1 ARG 69 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1y1oA1 ARG 69 HD3 0.01 0.01 -0.12 -0.04 3.22 3.08 1y1oA1 SER 70 H 0.00 -0.15 -0.08 -0.55 8.46 7.68 1y1oA1 SER 70 HA -0.00 0.03 0.21 -0.75 4.49 3.96 1y1oA1 SER 70 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1y1oA1 SER 70 HB3 -0.01 -0.08 -0.02 -0.04 3.93 3.77 1y1oA1 ALA 71 H -0.01 0.04 0.12 -0.55 8.40 7.99 1y1oA1 ALA 71 HA 0.00 0.12 0.66 -0.75 4.34 4.36 1y1oA1 ALA 71 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.45 1y1oA1 ALA 72 H -0.02 0.08 0.14 -0.55 8.40 8.05 1y1oA1 ALA 72 HA -0.39 0.15 0.60 -0.75 4.34 3.94 1y1oA1 ALA 72 HB3 -0.31 -0.01 0.06 -0.04 1.41 1.11 1y1oA1 VAL 73 H -0.33 0.71 0.36 -0.55 8.24 8.42 1y1oA1 VAL 73 HA -0.12 0.18 0.94 -0.75 4.13 4.37 1y1oA1 VAL 73 HB -0.11 -0.13 -0.07 -0.04 2.12 1.77 1y1oA1 VAL 73 HG13 -0.07 0.03 -0.02 -0.04 0.97 0.87 1y1oA1 VAL 73 HG23 -0.10 0.06 -0.08 -0.04 0.95 0.79 1y1oA1 ILE 74 H -0.10 0.19 0.12 -0.55 8.25 7.92 1y1oA1 ILE 74 HA -0.10 0.18 0.95 -0.75 4.18 4.46 1y1oA1 ILE 74 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 1y1oA1 ILE 74 HG12 -0.07 0.02 0.00 -0.04 1.49 1.40 1y1oA1 ILE 74 HG13 -0.09 -0.03 -0.06 -0.04 1.21 0.99 1y1oA1 ILE 74 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.61 1y1oA1 ILE 74 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.75 1y1oA1 THR 75 H -0.08 0.40 0.12 -0.55 8.28 8.17 1y1oA1 THR 75 HA -0.08 0.21 0.75 -0.75 4.39 4.52 1y1oA1 THR 75 HB -0.05 0.02 -0.02 -0.04 4.32 4.23 1y1oA1 THR 75 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.96 1y1oA1 GLU 76 H -0.09 0.27 0.17 -0.55 8.60 8.41 1y1oA1 GLU 76 HA -0.19 0.18 0.63 -0.75 4.29 4.16 1y1oA1 GLU 76 HB2 -0.07 0.06 -0.14 -0.04 2.09 1.90 1y1oA1 GLU 76 HB3 -0.05 -0.10 0.04 -0.04 1.99 1.83 1y1oA1 GLU 76 HG2 -0.28 0.01 -0.10 -0.04 2.34 1.93 1y1oA1 GLU 76 HG3 -0.14 0.06 0.06 -0.04 2.34 2.27 1y1oA1 ALA 77 H -0.41 0.36 0.17 -0.55 8.40 7.97 1y1oA1 ALA 77 HA -0.19 0.08 0.67 -0.75 4.34 4.15 1y1oA1 ALA 77 HB3 -0.20 0.02 -0.07 -0.04 1.41 1.13 1y1oA1 TYR 78 H -0.03 0.80 0.35 -0.55 8.29 8.86 1y1oA1 TYR 78 HA -0.19 0.17 1.02 -0.75 4.56 4.80 1y1oA1 TYR 78 HB2 -0.05 -0.02 0.06 -0.04 3.06 3.00 1y1oA1 TYR 78 HB3 -0.02 0.09 0.09 -0.04 2.98 3.10 1y1oA1 TYR 78 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.07 1y1oA1 TYR 78 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1y1oA1 PHE 79 H 0.14 0.12 0.18 -0.55 8.34 8.23 1y1oA1 PHE 79 HA 0.01 0.22 0.84 -0.75 4.62 4.94 1y1oA1 PHE 79 HB2 0.02 -0.05 0.11 -0.04 3.15 3.18 1y1oA1 PHE 79 HB3 -0.01 0.12 0.08 -0.04 3.06 3.22 1y1oA1 PHE 79 HD2 0.00 0.03 0.04 -0.04 7.28 7.32 1y1oA1 PHE 79 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.30 1y1oA1 PHE 79 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1y1oA1 ARG 80 H 0.13 0.53 0.18 -0.55 8.46 8.74 1y1oA1 ARG 80 HA 0.04 0.10 0.72 -0.75 4.34 4.45 1y1oA1 ARG 80 HB2 0.02 0.01 -0.12 -0.04 1.90 1.77 1y1oA1 ARG 80 HB3 -0.01 0.04 0.02 -0.04 1.80 1.82 1y1oA1 ARG 80 HG2 0.03 -0.08 -0.30 -0.04 1.67 1.28 1y1oA1 ARG 80 HG3 0.01 -0.03 -0.35 -0.04 1.67 1.26 1y1oA1 ARG 80 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 1y1oA1 ARG 80 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.05 1y1oA1 GLN 81 H -0.04 0.10 0.10 -0.55 8.47 8.09 1y1oA1 GLN 81 HA -0.07 0.05 0.66 -0.75 4.36 4.25 1y1oA1 GLN 81 HB2 -0.09 0.01 0.13 -0.04 2.15 2.15 1y1oA1 GLN 81 HB3 -0.17 -0.00 0.08 -0.04 2.02 1.89 1y1oA1 GLN 81 HG2 -0.17 0.10 -0.07 -0.04 2.40 2.22 1y1oA1 GLN 81 HG3 -0.10 -0.02 0.06 -0.04 2.39 2.29 1y1oA1 GLN 81 HE21 -0.09 0.01 -0.00 -0.04 6.97 6.85 1y1oA1 GLN 81 HE22 -0.12 -0.00 0.02 -0.04 7.69 7.55 1y1oA1 ALA 82 H -0.03 0.10 0.15 -0.55 8.40 8.06 1y1oA1 ALA 82 HA -0.04 0.09 0.60 -0.75 4.34 4.24 1y1oA1 ALA 82 HB3 -0.01 0.02 0.12 -0.04 1.41 1.49 1y1oA1 SER 83 H -0.04 0.15 0.15 -0.55 8.46 8.18 1y1oA1 SER 83 HA 0.10 0.13 0.75 -0.75 4.49 4.71 1y1oA1 SER 83 HB2 0.09 0.02 0.10 -0.04 3.95 4.11 1y1oA1 SER 83 HB3 0.03 0.00 0.04 -0.04 3.93 3.95 1y1oA1 THR 84 H -0.09 0.07 -0.10 -0.55 8.28 7.60 1y1oA1 THR 84 HA -0.38 0.24 0.86 -0.75 4.39 4.36 1y1oA1 THR 84 HB -1.05 -0.07 0.17 -0.04 4.32 3.33 1y1oA1 THR 84 HG23 -0.27 -0.01 -0.15 -0.04 1.22 0.75 1y1oA1 THR 85 H -0.32 0.12 0.12 -0.55 8.28 7.66 1y1oA1 THR 85 HA -0.02 0.05 0.64 -0.75 4.39 4.31 1y1oA1 THR 85 HB 0.01 0.02 -0.11 -0.04 4.32 4.20 1y1oA1 THR 85 HG23 0.14 0.01 -0.02 -0.04 1.22 1.30 1y1oA1 ASP 86 H -0.04 0.06 0.29 -0.55 8.40 8.15 1y1oA1 ASP 86 HA -0.21 0.21 0.60 -0.75 4.63 4.48 1y1oA1 ASP 86 HB2 -0.07 -0.09 0.23 -0.04 2.71 2.74 1y1oA1 ASP 86 HB3 -0.49 -0.01 0.15 -0.04 2.70 2.31 1y1oA1 TYR 87 H -0.20 0.45 0.14 -0.55 8.29 8.12 1y1oA1 TYR 87 HA -0.29 0.33 1.15 -0.75 4.56 5.00 1y1oA1 TYR 87 HB2 -1.98 -0.06 0.02 -0.04 3.06 1.00 1y1oA1 TYR 87 HB3 -1.01 0.02 -0.13 -0.04 2.98 1.82 1y1oA1 TYR 87 HD2 -0.31 0.01 -0.24 -0.04 7.15 6.57 1y1oA1 TYR 87 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.69 1y1oA1 ASN 88 H -0.08 0.53 0.33 -0.55 8.53 8.76 1y1oA1 ASN 88 HA -0.20 0.27 0.56 -0.75 4.76 4.64 1y1oA1 ASN 88 HB2 -0.38 0.06 0.30 -0.04 2.88 2.82 1y1oA1 ASN 88 HB3 -0.07 0.00 0.03 -0.04 2.79 2.72 1y1oA1 ASN 88 HD21 0.12 -0.02 -0.05 -0.04 7.03 7.05 1y1oA1 ASN 88 HD22 0.32 0.00 -0.02 -0.04 7.74 8.00 1y1oA1 GLY 89 H -0.31 0.46 0.40 -0.55 8.43 8.44 1y1oA1 GLY 89 HA2 0.04 0.03 0.45 -0.51 4.01 4.02 1y1oA1 GLY 89 HA3 0.06 0.17 0.74 -0.51 4.01 4.48 1y1oA1 VAL 90 H 0.08 0.45 0.28 -0.55 8.24 8.51 1y1oA1 VAL 90 HA 0.09 0.43 1.08 -0.75 4.13 4.98 1y1oA1 VAL 90 HB 0.09 0.03 -0.12 -0.04 2.12 2.07 1y1oA1 VAL 90 HG13 0.07 -0.00 0.06 -0.04 0.97 1.06 1y1oA1 VAL 90 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 1y1oA1 TYR 91 H 0.17 0.79 0.22 -0.55 8.29 8.92 1y1oA1 TYR 91 HA -0.03 0.11 0.69 -0.75 4.56 4.57 1y1oA1 TYR 91 HB2 -0.01 -0.02 -0.11 -0.04 3.06 2.88 1y1oA1 TYR 91 HB3 0.07 0.02 -0.02 -0.04 2.98 3.00 1y1oA1 TYR 91 HD2 -0.04 0.08 0.04 -0.04 7.15 7.18 1y1oA1 TYR 91 HE2 -0.33 0.07 -0.04 -0.04 6.85 6.50 1y1oA1 ARG 92 H -0.37 0.23 0.11 -0.55 8.46 7.87 1y1oA1 ARG 92 HA -0.30 0.05 0.35 -0.75 4.34 3.70 1y1oA1 ARG 92 HB2 -0.84 0.10 -0.23 -0.04 1.90 0.89 1y1oA1 ARG 92 HB3 -0.41 0.03 0.20 -0.04 1.80 1.58 1y1oA1 ARG 92 HG2 -0.60 0.03 0.06 -0.04 1.67 1.12 1y1oA1 ARG 92 HG3 -1.76 -0.02 -0.01 -0.04 1.67 -0.16 1y1oA1 ARG 92 HD2 -0.69 0.01 -0.01 -0.04 3.22 2.49 1y1oA1 ARG 92 HD3 -1.67 0.00 -0.08 -0.04 3.22 1.43 1y1oA1 GLY 93 H -0.04 0.02 -0.23 -0.55 8.43 7.63 1y1oA1 GLY 93 HA2 0.03 -0.03 0.26 -0.51 4.01 3.75 1y1oA1 GLY 93 HA3 0.03 0.11 0.40 -0.51 4.01 4.05 1y1oA1 LYS 94 H 0.11 0.54 -0.39 -0.55 8.42 8.12 1y1oA1 LYS 94 HA 0.13 0.20 1.00 -0.75 4.32 4.89 1y1oA1 LYS 94 HB2 0.28 -0.00 0.03 -0.04 1.87 2.14 1y1oA1 LYS 94 HB3 0.13 0.03 0.08 -0.04 1.79 1.99 1y1oA1 LYS 94 HG2 0.24 0.10 -0.13 -0.04 1.46 1.63 1y1oA1 LYS 94 HG3 0.14 -0.01 -0.02 -0.04 1.46 1.53 1y1oA1 LYS 94 HD2 0.04 0.06 0.05 -0.04 1.69 1.79 1y1oA1 LYS 94 HD3 0.08 0.04 -0.03 -0.04 1.68 1.73 1y1oA1 LYS 94 HE2 0.08 -0.02 -0.01 -0.04 2.99 2.99 1y1oA1 LYS 94 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1y1oA1 TYR 95 H 0.23 0.21 0.19 -0.55 8.29 8.37 1y1oA1 TYR 95 HA 0.08 0.23 0.90 -0.75 4.56 5.02 1y1oA1 TYR 95 HB2 0.04 0.03 0.13 -0.04 3.06 3.22 1y1oA1 TYR 95 HB3 0.03 -0.02 0.19 -0.04 2.98 3.14 1y1oA1 TYR 95 HD2 0.02 -0.06 -0.10 -0.04 7.15 6.97 1y1oA1 TYR 95 HE2 0.02 -0.04 -0.08 -0.04 6.85 6.71 1y1oA1 ILE 96 H -0.37 0.61 0.33 -0.55 8.25 8.27 1y1oA1 ILE 96 HA -0.04 0.29 0.87 -0.75 4.18 4.55 1y1oA1 ILE 96 HB 0.04 -0.06 -0.18 -0.04 1.89 1.65 1y1oA1 ILE 96 HG12 0.23 -0.06 -0.23 -0.04 1.49 1.38 1y1oA1 ILE 96 HG13 0.21 0.02 -0.18 -0.04 1.21 1.23 1y1oA1 ILE 96 HG23 0.25 -0.02 -0.31 -0.04 0.93 0.81 1y1oA1 ILE 96 HD13 0.22 -0.00 -0.46 -0.04 0.88 0.60 1y1oA1 ASP 97 H -0.16 0.58 0.32 -0.55 8.40 8.59 1y1oA1 ASP 97 HA -0.20 0.30 1.04 -0.75 4.63 5.02 1y1oA1 ASP 97 HB2 -0.00 -0.00 -0.26 -0.04 2.71 2.41 1y1oA1 ASP 97 HB3 0.06 -0.03 0.04 -0.04 2.70 2.73 1y1oA1 PHE 98 H -0.31 0.69 0.33 -0.55 8.34 8.50 1y1oA1 PHE 98 HA -0.30 0.25 0.74 -0.75 4.62 4.55 1y1oA1 PHE 98 HB2 -0.57 0.05 0.01 -0.04 3.15 2.59 1y1oA1 PHE 98 HB3 -1.69 0.03 -0.27 -0.04 3.06 1.09 1y1oA1 PHE 98 HD2 -0.34 0.02 -0.47 -0.04 7.28 6.45 1y1oA1 PHE 98 HE2 -0.51 -0.01 -0.24 -0.04 7.38 6.57 1y1oA1 PHE 98 HZ -0.62 0.00 -0.18 -0.04 7.32 6.48 1y1oA1 GLU 99 H 0.14 0.44 0.39 -0.55 8.60 9.02 1y1oA1 GLU 99 HA 0.13 -0.02 0.86 -0.75 4.29 4.51 1y1oA1 GLU 99 HB2 0.15 0.03 0.07 -0.04 2.09 2.30 1y1oA1 GLU 99 HB3 0.30 0.01 0.12 -0.04 1.99 2.37 1y1oA1 GLU 99 HG2 0.22 0.02 0.01 -0.04 2.34 2.55 1y1oA1 GLU 99 HG3 0.12 0.05 -0.11 -0.04 2.34 2.36 1y1oA1 ALA 100 H 0.21 0.21 0.16 -0.55 8.40 8.44 1y1oA1 ALA 100 HA 0.13 0.28 1.02 -0.75 4.34 5.02 1y1oA1 ALA 100 HB3 0.12 -0.01 -0.00 -0.04 1.41 1.48 1y1oA1 LYS 101 H 0.05 0.77 0.34 -0.55 8.42 9.03 1y1oA1 LYS 101 HA 0.03 0.13 0.83 -0.75 4.32 4.55 1y1oA1 LYS 101 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.79 1y1oA1 LYS 101 HB3 0.14 0.05 0.06 -0.04 1.79 2.01 1y1oA1 LYS 101 HG2 -0.22 -0.12 -0.44 -0.04 1.46 0.63 1y1oA1 LYS 101 HG3 -1.06 0.03 -0.15 -0.04 1.46 0.24 1y1oA1 LYS 101 HD2 -0.24 0.05 0.12 -0.04 1.69 1.57 1y1oA1 LYS 101 HD3 -0.08 -0.05 0.25 -0.04 1.68 1.76 1y1oA1 LYS 101 HE2 -0.08 -0.04 0.12 -0.04 2.99 2.95 1y1oA1 LYS 101 HE3 -0.09 -0.08 0.04 -0.04 2.99 2.82 1y1oA1 GLU 102 H 0.06 0.21 0.25 -0.55 8.60 8.57 1y1oA1 GLU 102 HA 0.17 0.27 1.03 -0.75 4.29 5.01 1y1oA1 GLU 102 HB2 0.02 0.03 0.19 -0.04 2.09 2.28 1y1oA1 GLU 102 HB3 0.05 -0.04 0.05 -0.04 1.99 2.02 1y1oA1 GLU 102 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1y1oA1 GLU 102 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.29 1y1oA1 THR 103 H -0.11 0.64 0.50 -0.55 8.28 8.76 1y1oA1 THR 103 HA -0.22 0.15 0.81 -0.75 4.39 4.38 1y1oA1 THR 103 HB -1.00 0.10 0.00 -0.04 4.32 3.38 1y1oA1 THR 103 HG23 -0.61 0.06 -0.03 -0.04 1.22 0.61 1y1oA1 LYS 104 H -0.10 0.17 0.23 -0.55 8.42 8.16 1y1oA1 LYS 104 HA 0.01 0.08 0.90 -0.75 4.32 4.55 1y1oA1 LYS 104 HB2 -0.03 0.00 0.11 -0.04 1.87 1.92 1y1oA1 LYS 104 HB3 -0.00 0.05 0.11 -0.04 1.79 1.91 1y1oA1 LYS 104 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1y1oA1 LYS 104 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1y1oA1 LYS 104 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 1y1oA1 LYS 104 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1y1oA1 LYS 104 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1y1oA1 LYS 104 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 1y1oA1 ASN 105 H -0.07 -0.04 0.09 -0.55 8.53 7.96 1y1oA1 ASN 105 HA 0.02 0.07 0.52 -0.75 4.76 4.61 1y1oA1 ASN 105 HB2 -0.08 -0.04 0.21 -0.04 2.88 2.94 1y1oA1 ASN 105 HB3 0.05 0.18 0.08 -0.04 2.79 3.06 1y1oA1 ASN 105 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 1y1oA1 ASN 105 HD22 -0.03 0.01 0.06 -0.04 7.74 7.73 1y1oA1 LYS 106 H 0.04 0.07 0.21 -0.55 8.42 8.18 1y1oA1 LYS 106 HA 0.09 0.25 0.91 -0.75 4.32 4.81 1y1oA1 LYS 106 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1y1oA1 LYS 106 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 1y1oA1 LYS 106 HG2 0.01 0.03 -0.03 -0.04 1.46 1.44 1y1oA1 LYS 106 HG3 0.04 0.03 -0.14 -0.04 1.46 1.35 1y1oA1 LYS 106 HD2 0.02 0.04 -0.00 -0.04 1.69 1.70 1y1oA1 LYS 106 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1y1oA1 LYS 106 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 1y1oA1 LYS 106 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1y1oA1 THR 107 H 0.04 -0.06 0.09 -0.55 8.28 7.80 1y1oA1 THR 107 HA -0.08 0.27 0.87 -0.75 4.39 4.71 1y1oA1 THR 107 HB -0.02 0.01 0.08 -0.04 4.32 4.34 1y1oA1 THR 107 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1y1oA1 ALA 108 H 0.14 0.14 0.01 -0.55 8.40 8.13 1y1oA1 ALA 108 HA 0.11 0.18 0.67 -0.75 4.34 4.55 1y1oA1 ALA 108 HB3 0.03 0.01 -0.37 -0.04 1.41 1.04 1y1oA1 PHE 109 H 0.22 0.70 0.13 -0.55 8.34 8.83 1y1oA1 PHE 109 HA -0.00 0.18 0.85 -0.75 4.62 4.89 1y1oA1 PHE 109 HB2 -0.02 0.01 -0.08 -0.04 3.15 3.02 1y1oA1 PHE 109 HB3 0.01 -0.04 0.03 -0.04 3.06 3.02 1y1oA1 PHE 109 HD2 -0.39 0.00 -0.33 -0.04 7.28 6.52 1y1oA1 PHE 109 HE2 -0.22 0.04 -0.17 -0.04 7.38 6.99 1y1oA1 PHE 109 HZ -0.13 -0.13 -0.48 -0.04 7.32 6.53 1y1oA1 PRO 110 HA 0.07 0.13 0.55 -0.51 4.44 4.68 1y1oA1 PRO 110 HB2 -0.08 -0.02 0.13 -0.04 2.28 2.27 1y1oA1 PRO 110 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1y1oA1 PRO 110 HG2 -0.19 0.00 0.13 -0.04 2.03 1.93 1y1oA1 PRO 110 HG3 -0.09 0.04 0.05 -0.04 2.03 2.00 1y1oA1 PRO 110 HD2 -0.84 0.10 0.19 -0.04 3.68 3.09 1y1oA1 PRO 110 HD3 -0.36 0.27 0.33 -0.04 3.65 3.85 1y1oA1 LEU 111 H 0.16 0.75 0.40 -0.55 8.37 9.14 1y1oA1 LEU 111 HA 0.53 0.05 0.38 -0.75 4.35 4.56 1y1oA1 LEU 111 HB2 0.10 0.09 -0.01 -0.04 1.64 1.78 1y1oA1 LEU 111 HB3 0.16 0.04 0.01 -0.04 1.64 1.81 1y1oA1 LEU 111 HG 0.24 -0.11 -0.17 -0.04 1.64 1.56 1y1oA1 LEU 111 HD13 0.25 0.01 -0.39 -0.04 0.93 0.76 1y1oA1 LEU 111 HD23 0.40 -0.01 -0.13 -0.04 0.89 1.10 1y1oA1 LYS 112 H 0.13 0.09 -0.20 -0.55 8.42 7.89 1y1oA1 LYS 112 HA 0.21 0.15 0.39 -0.75 4.32 4.31 1y1oA1 LYS 112 HB2 0.10 0.02 0.09 -0.04 1.87 2.04 1y1oA1 LYS 112 HB3 0.07 0.01 0.09 -0.04 1.79 1.93 1y1oA1 LYS 112 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.36 1y1oA1 LYS 112 HG3 0.03 0.05 -0.26 -0.04 1.46 1.25 1y1oA1 LYS 112 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1y1oA1 LYS 112 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1y1oA1 LYS 112 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1y1oA1 LYS 112 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1y1oA1 ASN 113 H 0.13 0.32 -0.53 -0.55 8.53 7.91 1y1oA1 ASN 113 HA -0.13 0.03 0.42 -0.75 4.76 4.33 1y1oA1 ASN 113 HB2 -0.00 0.17 0.02 -0.04 2.88 3.03 1y1oA1 ASN 113 HB3 -0.34 -0.07 0.03 -0.04 2.79 2.37 1y1oA1 ASN 113 HD21 -0.35 -0.12 0.09 -0.04 7.03 6.60 1y1oA1 ASN 113 HD22 -0.14 0.40 0.12 -0.04 7.74 8.08 1y1oA1 PHE 114 H 0.29 0.51 -0.33 -0.55 8.34 8.26 1y1oA1 PHE 114 HA -0.22 0.07 0.87 -0.75 4.62 4.58 1y1oA1 PHE 114 HB2 0.10 0.12 0.04 -0.04 3.15 3.38 1y1oA1 PHE 114 HB3 -0.29 -0.02 -0.09 -0.04 3.06 2.62 1y1oA1 PHE 114 HD2 0.09 0.04 -0.08 -0.04 7.28 7.29 1y1oA1 PHE 114 HE2 0.04 -0.03 -0.16 -0.04 7.38 7.18 1y1oA1 PHE 114 HZ -0.25 -0.03 -0.16 -0.04 7.32 6.84 1y1oA1 HIS 115 H -0.07 0.09 0.12 -0.55 8.41 8.01 1y1oA1 HIS 115 HA 0.28 0.24 0.66 -0.75 4.63 5.06 1y1oA1 HIS 115 HB2 0.06 -0.03 0.10 -0.04 3.26 3.35 1y1oA1 HIS 115 HB3 0.12 -0.04 0.11 -0.04 3.20 3.35 1y1oA1 HIS 115 HD2 0.01 -0.02 0.04 -0.04 6.97 6.95 1y1oA1 HIS 115 HE1 0.06 0.05 -0.03 -0.04 7.75 7.79 1y1oA1 ALA 116 H 0.37 0.21 0.16 -0.55 8.40 8.60 1y1oA1 ALA 116 HA -0.30 0.10 0.37 -0.75 4.34 3.76 1y1oA1 ALA 116 HB3 0.30 0.03 0.10 -0.04 1.41 1.80 1y1oA1 HIS 117 H 0.27 0.08 -0.16 -0.55 8.41 8.05 1y1oA1 HIS 117 HA 0.02 0.07 0.29 -0.75 4.63 4.25 1y1oA1 HIS 117 HB2 0.04 -0.03 0.07 -0.04 3.26 3.30 1y1oA1 HIS 117 HB3 0.02 0.14 0.03 -0.04 3.20 3.35 1y1oA1 HIS 117 HD2 0.02 0.04 0.04 -0.04 6.97 7.03 1y1oA1 HIS 117 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 1y1oA1 GLN 118 H 0.07 0.09 -0.38 -0.55 8.47 7.71 1y1oA1 GLN 118 HA 0.06 0.08 0.38 -0.75 4.36 4.13 1y1oA1 GLN 118 HB2 -0.00 0.07 -0.02 -0.04 2.15 2.16 1y1oA1 GLN 118 HB3 0.05 -0.05 -0.12 -0.04 2.02 1.86 1y1oA1 GLN 118 HG2 0.04 0.18 -0.22 -0.04 2.40 2.36 1y1oA1 GLN 118 HG3 0.11 -0.06 -0.06 -0.04 2.39 2.35 1y1oA1 GLN 118 HE21 0.06 0.03 0.08 -0.04 6.97 7.09 1y1oA1 GLN 118 HE22 0.05 0.11 0.05 -0.04 7.69 7.86 1y1oA1 ILE 119 H -0.30 0.39 -0.12 -0.55 8.25 7.67 1y1oA1 ILE 119 HA -0.24 0.02 0.49 -0.75 4.18 3.70 1y1oA1 ILE 119 HB -0.80 0.07 0.08 -0.04 1.89 1.19 1y1oA1 ILE 119 HG12 -1.00 0.07 -0.17 -0.04 1.49 0.35 1y1oA1 ILE 119 HG13 -2.99 0.01 -0.16 -0.04 1.21 -1.98 1y1oA1 ILE 119 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.54 1y1oA1 ILE 119 HD13 -0.57 -0.01 -0.15 -0.04 0.88 0.11 1y1oA1 ARG 120 H -0.15 0.56 -0.02 -0.55 8.46 8.29 1y1oA1 ARG 120 HA -0.05 0.02 0.46 -0.75 4.34 4.01 1y1oA1 ARG 120 HB2 -0.09 0.10 0.11 -0.04 1.90 1.98 1y1oA1 ARG 120 HB3 -0.06 -0.03 -0.07 -0.04 1.80 1.60 1y1oA1 ARG 120 HG2 -0.13 0.05 -0.05 -0.04 1.67 1.49 1y1oA1 ARG 120 HG3 -0.12 -0.04 -0.03 -0.04 1.67 1.44 1y1oA1 ARG 120 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1y1oA1 ARG 120 HD3 -0.04 0.02 -0.04 -0.04 3.22 3.11 1y1oA1 HIS 121 H 0.08 0.40 -0.28 -0.55 8.41 8.06 1y1oA1 HIS 121 HA -0.01 0.00 0.23 -0.75 4.63 4.10 1y1oA1 HIS 121 HB2 0.01 0.31 0.25 -0.04 3.26 3.79 1y1oA1 HIS 121 HB3 -0.01 0.09 0.16 -0.04 3.20 3.40 1y1oA1 HIS 121 HD2 0.01 0.01 0.07 -0.04 6.97 7.02 1y1oA1 HIS 121 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 1y1oA1 GLU 123 HA -0.02 -0.13 0.31 -0.75 4.29 3.70 1y1oA1 GLU 123 HB2 -0.03 0.19 0.10 -0.04 2.09 2.31 1y1oA1 GLU 123 HB3 -0.02 -0.07 -0.05 -0.04 1.99 1.81 1y1oA1 GLU 123 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.24 1y1oA1 GLU 123 HG3 -0.03 0.08 0.09 -0.04 2.34 2.43 1y1oA1 GLN 124 H -0.07 0.59 -1.00 -0.55 8.47 7.44 1y1oA1 GLN 124 HA 0.05 0.00 0.54 -0.75 4.36 4.20 1y1oA1 GLN 124 HB2 -0.10 0.19 0.17 -0.04 2.15 2.37 1y1oA1 GLN 124 HB3 -0.02 -0.07 0.03 -0.04 2.02 1.92 1y1oA1 GLN 124 HG2 0.05 -0.06 0.00 -0.04 2.40 2.35 1y1oA1 GLN 124 HG3 -0.00 0.01 -0.07 -0.04 2.39 2.29 1y1oA1 GLN 124 HE21 -0.01 -0.07 -0.09 -0.04 6.97 6.76 1y1oA1 GLN 124 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.57 1y1oA1 VAL 125 H -0.21 0.66 0.30 -0.55 8.24 8.44 1y1oA1 VAL 125 HA -0.12 0.04 0.38 -0.75 4.13 3.68 1y1oA1 VAL 125 HB -0.10 0.00 -0.06 -0.04 2.12 1.92 1y1oA1 VAL 125 HG13 0.14 0.01 -0.30 -0.04 0.97 0.77 1y1oA1 VAL 125 HG23 -0.36 0.04 0.04 -0.04 0.95 0.62 1y1oA1 VAL 126 H -0.02 0.16 -0.31 -0.55 8.24 7.52 1y1oA1 VAL 126 HA 0.03 0.18 0.38 -0.75 4.13 3.97 1y1oA1 VAL 126 HB -0.00 0.14 0.05 -0.04 2.12 2.27 1y1oA1 VAL 126 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 1y1oA1 VAL 126 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 1y1oA1 ALA 127 H -0.01 0.40 -0.21 -0.55 8.40 8.04 1y1oA1 ALA 127 HA -0.06 0.01 0.42 -0.75 4.34 3.95 1y1oA1 ALA 127 HB3 -0.09 0.02 0.14 -0.04 1.41 1.44 1y1oA1 HIS 128 H 0.06 0.35 -0.41 -0.55 8.41 7.87 1y1oA1 HIS 128 HA -0.05 0.10 0.66 -0.75 4.63 4.58 1y1oA1 HIS 128 HB2 -0.12 0.08 0.15 -0.04 3.26 3.33 1y1oA1 HIS 128 HB3 -0.11 -0.08 0.19 -0.04 3.20 3.16 1y1oA1 HIS 128 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.88 1y1oA1 HIS 128 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.59 1y1oA1 GLY 129 H 0.01 0.42 -0.46 -0.55 8.43 7.86 1y1oA1 GLY 129 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1y1oA1 GLY 129 HA3 0.02 0.02 0.43 -0.51 4.01 3.97 1y1oA1 GLY 130 H 0.04 0.41 -0.16 -0.55 8.43 8.18 1y1oA1 GLY 130 HA2 0.17 0.05 0.57 -0.51 4.01 4.29 1y1oA1 GLY 130 HA3 0.21 -0.06 0.17 -0.51 4.01 3.82 1y1oA1 ILE 131 H 0.11 0.77 0.33 -0.55 8.25 8.92 1y1oA1 ILE 131 HA -0.11 0.09 0.84 -0.75 4.18 4.25 1y1oA1 ILE 131 HB -0.03 0.06 0.16 -0.04 1.89 2.04 1y1oA1 ILE 131 HG12 -0.39 0.01 0.02 -0.04 1.49 1.09 1y1oA1 ILE 131 HG13 -0.07 0.07 -0.05 -0.04 1.21 1.11 1y1oA1 ILE 131 HG23 -0.58 -0.04 -0.17 -0.04 0.93 0.10 1y1oA1 ILE 131 HD13 -0.07 -0.00 -0.07 -0.04 0.88 0.70 1y1oA1 CYS 132 H 0.03 0.22 0.14 -0.55 8.50 8.35 1y1oA1 CYS 132 HA -0.09 0.46 1.06 -0.75 4.58 5.25 1y1oA1 CYS 132 HB2 0.05 0.02 -0.40 -0.04 2.97 2.60 1y1oA1 CYS 132 HB3 0.05 -0.08 0.02 -0.04 2.97 2.92 1y1oA1 PHE 133 H -0.38 0.59 0.41 -0.55 8.34 8.40 1y1oA1 PHE 133 HA 0.10 0.03 0.89 -0.75 4.62 4.89 1y1oA1 PHE 133 HB2 0.10 0.01 -0.13 -0.04 3.15 3.09 1y1oA1 PHE 133 HB3 0.20 0.01 -0.26 -0.04 3.06 2.97 1y1oA1 PHE 133 HD2 -0.08 0.01 -0.49 -0.04 7.28 6.68 1y1oA1 PHE 133 HE2 -0.58 -0.01 -0.25 -0.04 7.38 6.50 1y1oA1 PHE 133 HZ -0.47 -0.03 -0.26 -0.04 7.32 6.52 1y1oA1 ALA 134 H 0.29 0.71 0.31 -0.55 8.40 9.16 1y1oA1 ALA 134 HA 0.18 0.17 1.06 -0.75 4.34 5.00 1y1oA1 ALA 134 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 1y1oA1 ILE 135 H 0.17 0.63 0.37 -0.55 8.25 8.88 1y1oA1 ILE 135 HA 0.04 0.36 1.01 -0.75 4.18 4.84 1y1oA1 ILE 135 HB -0.01 -0.08 0.16 -0.04 1.89 1.92 1y1oA1 ILE 135 HG12 -0.15 0.06 -0.09 -0.04 1.49 1.27 1y1oA1 ILE 135 HG13 -0.07 -0.04 -0.22 -0.04 1.21 0.84 1y1oA1 ILE 135 HG23 -0.03 -0.00 -0.21 -0.04 0.93 0.65 1y1oA1 ILE 135 HD13 -0.85 -0.01 -0.15 -0.04 0.88 -0.17 1y1oA1 LEU 136 H 0.02 0.73 0.21 -0.55 8.37 8.78 1y1oA1 LEU 136 HA -0.21 0.22 0.93 -0.75 4.35 4.54 1y1oA1 LEU 136 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.59 1y1oA1 LEU 136 HB3 -0.61 -0.01 -0.10 -0.04 1.64 0.87 1y1oA1 LEU 136 HG -0.14 0.02 -0.30 -0.04 1.64 1.18 1y1oA1 LEU 136 HD13 -0.29 -0.00 -0.15 -0.04 0.93 0.45 1y1oA1 LEU 136 HD23 -0.69 0.03 -0.21 -0.04 0.89 -0.02 1y1oA1 ARG 137 H 0.10 0.72 0.41 -0.55 8.46 9.14 1y1oA1 ARG 137 HA 0.11 0.39 1.28 -0.75 4.34 5.37 1y1oA1 ARG 137 HB2 0.05 -0.00 -0.05 -0.04 1.90 1.86 1y1oA1 ARG 137 HB3 0.06 -0.09 0.16 -0.04 1.80 1.89 1y1oA1 ARG 137 HG2 0.06 -0.17 -0.36 -0.04 1.67 1.16 1y1oA1 ARG 137 HG3 0.08 0.26 -0.20 -0.04 1.67 1.77 1y1oA1 ARG 137 HD2 0.04 -0.13 -0.09 -0.04 3.22 2.99 1y1oA1 ARG 137 HD3 0.04 0.04 -0.14 -0.04 3.22 3.12 1y1oA1 PHE 138 H 0.38 0.55 0.17 -0.55 8.34 8.89 1y1oA1 PHE 138 HA 0.10 0.19 0.93 -0.75 4.62 5.08 1y1oA1 PHE 138 HB2 0.12 -0.02 0.18 -0.04 3.15 3.39 1y1oA1 PHE 138 HB3 0.07 0.04 0.08 -0.04 3.06 3.20 1y1oA1 PHE 138 HD2 0.19 0.17 -0.16 -0.04 7.28 7.44 1y1oA1 PHE 138 HE2 0.09 -0.02 -0.42 -0.04 7.38 6.98 1y1oA1 PHE 138 HZ 0.10 -0.03 -0.29 -0.04 7.32 7.06 1y1oA1 SER 139 H 0.06 0.58 0.21 -0.55 8.46 8.76 1y1oA1 SER 139 HA 0.07 0.06 0.20 -0.75 4.49 4.06 1y1oA1 SER 139 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1y1oA1 SER 139 HB3 0.03 -0.06 0.05 -0.04 3.93 3.90 1y1oA1 LEU 140 H 0.09 0.15 -0.13 -0.55 8.37 7.94 1y1oA1 LEU 140 HA 0.04 0.15 0.63 -0.75 4.35 4.41 1y1oA1 LEU 140 HB2 0.06 0.02 0.09 -0.04 1.64 1.77 1y1oA1 LEU 140 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 1y1oA1 LEU 140 HG 0.02 0.02 0.06 -0.04 1.64 1.70 1y1oA1 LEU 140 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1y1oA1 LEU 140 HD23 0.02 0.00 0.08 -0.04 0.89 0.96 1y1oA1 LEU 141 H 0.12 0.08 -0.23 -0.55 8.37 7.79 1y1oA1 LEU 141 HA 0.03 0.18 0.75 -0.75 4.35 4.56 1y1oA1 LEU 141 HB2 0.11 -0.01 0.00 -0.04 1.64 1.71 1y1oA1 LEU 141 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 1y1oA1 LEU 141 HG 0.10 -0.07 -0.01 -0.04 1.64 1.62 1y1oA1 LEU 141 HD13 -0.15 0.03 0.02 -0.04 0.93 0.80 1y1oA1 LEU 141 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1y1oA1 ASN 142 H 0.07 0.10 -0.35 -0.55 8.53 7.81 1y1oA1 ASN 142 HA 0.04 -0.04 0.23 -0.75 4.76 4.25 1y1oA1 ASN 142 HB2 0.02 0.01 -0.12 -0.04 2.88 2.76 1y1oA1 ASN 142 HB3 0.01 0.14 -0.00 -0.04 2.79 2.90 1y1oA1 ASN 142 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 1y1oA1 ASN 142 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1y1oA1 GLU 143 H 0.13 0.31 -0.05 -0.55 8.60 8.44 1y1oA1 GLU 143 HA -0.08 0.23 0.93 -0.75 4.29 4.61 1y1oA1 GLU 143 HB2 0.19 -0.11 0.01 -0.04 2.09 2.14 1y1oA1 GLU 143 HB3 -0.08 -0.01 -0.05 -0.04 1.99 1.81 1y1oA1 GLU 143 HG2 -0.04 0.04 -0.06 -0.04 2.34 2.24 1y1oA1 GLU 143 HG3 0.02 0.27 -0.42 -0.04 2.34 2.17 1y1oA1 THR 144 H -0.28 0.31 0.18 -0.55 8.28 7.95 1y1oA1 THR 144 HA 0.03 0.29 1.05 -0.75 4.39 5.01 1y1oA1 THR 144 HB -0.07 0.09 0.00 -0.04 4.32 4.30 1y1oA1 THR 144 HG23 -0.01 -0.02 -0.26 -0.04 1.22 0.90 1y1oA1 TYR 145 H 0.16 0.55 0.28 -0.55 8.29 8.73 1y1oA1 TYR 145 HA 0.02 0.29 1.02 -0.75 4.56 5.13 1y1oA1 TYR 145 HB2 0.03 -0.08 -0.10 -0.04 3.06 2.86 1y1oA1 TYR 145 HB3 -0.00 0.07 -0.19 -0.04 2.98 2.82 1y1oA1 TYR 145 HD2 0.13 0.03 -0.34 -0.04 7.15 6.93 1y1oA1 TYR 145 HE2 0.06 0.01 -0.17 -0.04 6.85 6.71 1y1oA1 LEU 146 H 0.10 0.78 0.31 -0.55 8.37 9.02 1y1oA1 LEU 146 HA 0.02 0.26 0.98 -0.75 4.35 4.85 1y1oA1 LEU 146 HB2 -0.17 -0.05 0.02 -0.04 1.64 1.40 1y1oA1 LEU 146 HB3 -0.03 0.07 0.12 -0.04 1.64 1.76 1y1oA1 LEU 146 HG -0.53 -0.01 -0.12 -0.04 1.64 0.93 1y1oA1 LEU 146 HD13 -0.84 -0.01 -0.16 -0.04 0.93 -0.12 1y1oA1 LEU 146 HD23 0.00 -0.00 -0.33 -0.04 0.89 0.52 1y1oA1 LEU 147 H 0.13 0.65 0.27 -0.55 8.37 8.86 1y1oA1 LEU 147 HA 0.06 0.20 0.78 -0.75 4.35 4.64 1y1oA1 LEU 147 HB2 -0.02 -0.00 -0.12 -0.04 1.64 1.46 1y1oA1 LEU 147 HB3 0.02 -0.07 0.08 -0.04 1.64 1.62 1y1oA1 LEU 147 HG 0.12 0.11 -0.15 -0.04 1.64 1.67 1y1oA1 LEU 147 HD13 -0.19 0.03 -0.11 -0.04 0.93 0.62 1y1oA1 LEU 147 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.58 1y1oA1 ASP 148 H 0.22 0.27 0.10 -0.55 8.40 8.45 1y1oA1 ASP 148 HA 0.37 0.14 0.66 -0.75 4.63 5.05 1y1oA1 ASP 148 HB2 0.25 0.13 0.17 -0.04 2.71 3.22 1y1oA1 ASP 148 HB3 0.39 -0.03 0.15 -0.04 2.70 3.18 1y1oA1 ALA 149 H 0.22 0.74 0.41 -0.55 8.40 9.21 1y1oA1 ALA 149 HA 0.07 0.00 0.33 -0.75 4.34 3.98 1y1oA1 ALA 149 HB3 0.06 0.03 -0.03 -0.04 1.41 1.42 1y1oA1 SER 150 H 0.08 0.12 -0.31 -0.55 8.46 7.80 1y1oA1 SER 150 HA -0.01 0.10 0.32 -0.75 4.49 4.14 1y1oA1 SER 150 HB2 -0.13 0.05 0.02 -0.04 3.95 3.85 1y1oA1 SER 150 HB3 -0.03 0.06 0.08 -0.04 3.93 3.99 1y1oA1 HIS 151 H 0.05 0.27 -0.21 -0.55 8.41 7.98 1y1oA1 HIS 151 HA 0.23 0.07 0.52 -0.75 4.63 4.69 1y1oA1 HIS 151 HB2 0.11 0.09 -0.01 -0.04 3.26 3.42 1y1oA1 HIS 151 HB3 0.25 -0.03 -0.04 -0.04 3.20 3.33 1y1oA1 HIS 151 HD2 0.34 -0.03 -0.02 -0.04 6.97 7.22 1y1oA1 HIS 151 HE1 -0.03 0.07 0.05 -0.04 7.75 7.79 1y1oA1 LEU 152 H 0.14 0.31 -0.22 -0.55 8.37 8.04 1y1oA1 LEU 152 HA 0.11 0.00 0.29 -0.75 4.35 3.99 1y1oA1 LEU 152 HB2 -0.10 -0.01 -0.01 -0.04 1.64 1.48 1y1oA1 LEU 152 HB3 -0.07 0.13 0.07 -0.04 1.64 1.73 1y1oA1 LEU 152 HG -0.35 0.03 -0.20 -0.04 1.64 1.08 1y1oA1 LEU 152 HD13 -0.53 -0.02 -0.05 -0.04 0.93 0.29 1y1oA1 LEU 152 HD23 -0.70 -0.00 -0.11 -0.04 0.89 0.03 1y1oA1 ILE 153 H 0.06 0.70 -0.08 -0.55 8.25 8.39 1y1oA1 ILE 153 HA 0.10 -0.01 0.41 -0.75 4.18 3.93 1y1oA1 ILE 153 HB 0.03 0.07 0.10 -0.04 1.89 2.05 1y1oA1 ILE 153 HG12 -0.03 0.04 0.04 -0.04 1.49 1.49 1y1oA1 ILE 153 HG13 -0.01 0.08 0.07 -0.04 1.21 1.32 1y1oA1 ILE 153 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1y1oA1 ILE 153 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1y1oA1 ALA 154 H 0.11 0.44 -0.22 -0.55 8.40 8.18 1y1oA1 ALA 154 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1y1oA1 ALA 154 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1y1oA1 TRP 155 H 0.40 0.56 -0.07 -0.55 7.97 8.32 1y1oA1 TRP 155 HA 0.07 0.02 0.46 -0.75 4.62 4.41 1y1oA1 TRP 155 HB2 0.10 0.10 0.10 -0.04 3.23 3.49 1y1oA1 TRP 155 HB3 0.09 -0.05 -0.11 -0.04 3.23 3.13 1y1oA1 TRP 155 HD1 0.13 0.29 0.07 -0.04 7.22 7.66 1y1oA1 TRP 155 HE1 0.12 -0.00 -0.02 -0.04 10.20 10.25 1y1oA1 TRP 155 HE3 0.05 0.05 -0.08 -0.04 7.59 7.57 1y1oA1 TRP 155 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1y1oA1 TRP 155 HZ3 0.03 -0.01 0.08 -0.04 7.13 7.19 1y1oA1 TRP 155 HH2 0.01 -0.03 0.05 -0.04 7.19 7.19 1y1oA1 TRP 156 H 0.43 0.65 -0.16 -0.55 7.97 8.34 1y1oA1 TRP 156 HA 0.14 0.01 0.28 -0.75 4.62 4.30 1y1oA1 TRP 156 HB2 0.03 0.06 0.08 -0.04 3.23 3.36 1y1oA1 TRP 156 HB3 0.05 0.02 0.09 -0.04 3.23 3.35 1y1oA1 TRP 156 HD1 0.15 -0.06 0.02 -0.04 7.22 7.29 1y1oA1 TRP 156 HE1 0.17 0.43 0.04 -0.04 10.20 10.81 1y1oA1 TRP 156 HE3 0.05 0.08 -0.33 -0.04 7.59 7.35 1y1oA1 TRP 156 HZ2 0.13 -0.03 -0.06 -0.04 7.44 7.44 1y1oA1 TRP 156 HZ3 0.05 0.01 -0.07 -0.04 7.13 7.08 1y1oA1 TRP 156 HH2 0.08 -0.08 -0.01 -0.04 7.19 7.15 1y1oA1 ASN 157 H 0.33 0.57 -0.09 -0.55 8.53 8.80 1y1oA1 ASN 157 HA 0.16 0.01 0.46 -0.75 4.76 4.65 1y1oA1 ASN 157 HB2 0.12 0.17 0.10 -0.04 2.88 3.24 1y1oA1 ASN 157 HB3 0.10 -0.07 0.06 -0.04 2.79 2.84 1y1oA1 ASN 157 HD21 0.13 -0.04 -0.02 -0.04 7.03 7.06 1y1oA1 ASN 157 HD22 0.11 0.02 -0.04 -0.04 7.74 7.79 1y1oA1 LYS 158 H 0.02 0.39 -0.48 -0.55 8.42 7.80 1y1oA1 LYS 158 HA -0.06 0.00 0.51 -0.75 4.32 4.01 1y1oA1 LYS 158 HB2 -0.16 0.39 0.19 -0.04 1.87 2.25 1y1oA1 LYS 158 HB3 -0.12 0.07 0.01 -0.04 1.79 1.70 1y1oA1 LYS 158 HG2 -0.17 -0.12 0.07 -0.04 1.46 1.21 1y1oA1 LYS 158 HG3 -0.14 -0.02 0.09 -0.04 1.46 1.34 1y1oA1 LYS 158 HD2 -0.32 -0.05 0.00 -0.04 1.69 1.28 1y1oA1 LYS 158 HD3 -0.36 0.04 -0.04 -0.04 1.68 1.28 1y1oA1 LYS 158 HE2 -1.27 -0.05 -0.04 -0.04 2.99 1.60 1y1oA1 LYS 158 HE3 -0.88 0.08 -0.02 -0.04 2.99 2.13 1y1oA1 GLN 159 H -0.10 0.45 -0.36 -0.55 8.47 7.91 1y1oA1 GLN 159 HA -0.06 0.16 0.31 -0.75 4.36 4.01 1y1oA1 GLN 159 HB2 -0.38 0.12 0.11 -0.04 2.15 1.96 1y1oA1 GLN 159 HB3 -0.21 -0.08 -0.07 -0.04 2.02 1.62 1y1oA1 GLN 159 HG2 -0.08 0.11 0.01 -0.04 2.40 2.39 1y1oA1 GLN 159 HG3 -0.13 0.13 0.09 -0.04 2.39 2.45 1y1oA1 GLN 159 HE21 -1.33 -0.05 -0.05 -0.04 6.97 5.50 1y1oA1 GLN 159 HE22 -1.37 0.40 0.14 -0.04 7.69 6.81 1y1oA1 GLU 160 H -0.12 0.28 -0.35 -0.55 8.60 7.87 1y1oA1 GLU 160 HA -0.09 0.02 0.17 -0.75 4.29 3.63 1y1oA1 GLU 160 HB2 -0.04 0.02 0.03 -0.04 2.09 2.07 1y1oA1 GLU 160 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.91 1y1oA1 GLU 160 HG2 -0.12 -0.07 0.05 -0.04 2.34 2.16 1y1oA1 GLU 160 HG3 -0.08 0.23 0.12 -0.04 2.34 2.56 1y1oA1 ALA 161 H -0.05 0.17 -0.19 -0.55 8.40 7.79 1y1oA1 ALA 161 HA -0.03 0.11 0.66 -0.75 4.34 4.33 1y1oA1 ALA 161 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1y1oA1 GLY 162 H -0.04 0.09 -0.03 -0.55 8.43 7.90 1y1oA1 GLY 162 HA2 -0.02 0.06 0.29 -0.51 4.01 3.82 1y1oA1 GLY 162 HA3 -0.02 0.07 0.72 -0.51 4.01 4.26 1y1oA1 GLY 163 H -0.04 0.09 0.21 -0.55 8.43 8.14 1y1oA1 GLY 163 HA2 -0.03 -0.04 0.53 -0.51 4.01 3.96 1y1oA1 GLY 163 HA3 -0.04 0.10 0.18 -0.51 4.01 3.74 1y1oA1 ARG 164 H 0.08 0.02 0.13 -0.55 8.46 8.15 1y1oA1 ARG 164 HA 0.06 0.13 0.40 -0.75 4.34 4.18 1y1oA1 ARG 164 HB2 0.12 -0.15 0.16 -0.04 1.90 2.00 1y1oA1 ARG 164 HB3 0.10 0.04 0.14 -0.04 1.80 2.05 1y1oA1 ARG 164 HG2 0.27 -0.02 0.15 -0.04 1.67 2.02 1y1oA1 ARG 164 HG3 0.43 0.12 0.04 -0.04 1.67 2.22 1y1oA1 ARG 164 HD2 0.17 -0.01 0.05 -0.04 3.22 3.40 1y1oA1 ARG 164 HD3 0.42 -0.02 0.07 -0.04 3.22 3.65 1y1oA1 LYS 165 H 0.07 0.09 0.13 -0.55 8.42 8.16 1y1oA1 LYS 165 HA 0.04 0.28 0.68 -0.75 4.32 4.56 1y1oA1 LYS 165 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1y1oA1 LYS 165 HB3 0.03 -0.12 0.18 -0.04 1.79 1.85 1y1oA1 LYS 165 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1y1oA1 LYS 165 HG3 -0.02 0.00 0.03 -0.04 1.46 1.43 1y1oA1 LYS 165 HD2 0.01 -0.04 -0.41 -0.04 1.69 1.20 1y1oA1 LYS 165 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1y1oA1 LYS 165 HE2 -0.04 -0.08 -0.05 -0.04 2.99 2.78 1y1oA1 LYS 165 HE3 -0.08 -0.04 -0.08 -0.04 2.99 2.75 1y1oA1 SER 166 H 0.14 0.27 -0.28 -0.55 8.46 8.04 1y1oA1 SER 166 HA 0.13 0.11 0.72 -0.75 4.49 4.69 1y1oA1 SER 166 HB2 0.06 -0.03 -0.47 -0.04 3.95 3.47 1y1oA1 SER 166 HB3 0.06 0.01 -0.36 -0.04 3.93 3.59 1y1oA1 ILE 167 H 0.05 0.63 0.17 -0.55 8.25 8.55 1y1oA1 ILE 167 HA -0.87 0.23 0.85 -0.75 4.18 3.64 1y1oA1 ILE 167 HB -0.16 -0.09 0.10 -0.04 1.89 1.69 1y1oA1 ILE 167 HG12 -0.45 0.06 -0.10 -0.04 1.49 0.95 1y1oA1 ILE 167 HG13 -0.01 -0.01 -0.09 -0.04 1.21 1.07 1y1oA1 ILE 167 HG23 -0.96 0.07 -0.12 -0.04 0.93 -0.13 1y1oA1 ILE 167 HD13 -0.13 0.00 -0.11 -0.04 0.88 0.60 1y1oA1 PRO 168 HA -0.07 0.15 0.53 -0.51 4.44 4.55 1y1oA1 PRO 168 HB2 -0.11 -0.16 0.04 -0.04 2.28 2.00 1y1oA1 PRO 168 HB3 -0.04 0.10 0.14 -0.04 2.02 2.17 1y1oA1 PRO 168 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1y1oA1 PRO 168 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 1y1oA1 PRO 168 HD2 -1.14 0.08 0.22 -0.04 3.68 2.80 1y1oA1 PRO 168 HD3 -0.30 0.35 0.23 -0.04 3.65 3.89 1y1oA1 LYS 169 H -0.10 0.56 0.32 -0.55 8.42 8.65 1y1oA1 LYS 169 HA -0.11 0.06 0.24 -0.75 4.32 3.76 1y1oA1 LYS 169 HB2 -0.29 -0.00 -0.23 -0.04 1.87 1.30 1y1oA1 LYS 169 HB3 -0.22 0.04 0.06 -0.04 1.79 1.63 1y1oA1 LYS 169 HG2 -0.34 0.01 -0.14 -0.04 1.46 0.94 1y1oA1 LYS 169 HG3 -0.56 -0.05 -0.07 -0.04 1.46 0.73 1y1oA1 LYS 169 HD2 -1.66 -0.04 -0.19 -0.04 1.69 -0.25 1y1oA1 LYS 169 HD3 -0.47 0.12 -0.06 -0.04 1.68 1.23 1y1oA1 LYS 169 HE2 -0.33 -0.05 -0.11 -0.04 2.99 2.46 1y1oA1 LYS 169 HE3 -0.40 0.03 -0.06 -0.04 2.99 2.52 1y1oA1 GLN 170 H -0.13 0.09 -0.13 -0.55 8.47 7.75 1y1oA1 GLN 170 HA -0.14 0.11 0.45 -0.75 4.36 4.02 1y1oA1 GLN 170 HB2 -0.08 -0.06 0.02 -0.04 2.15 1.99 1y1oA1 GLN 170 HB3 -0.08 0.08 -0.07 -0.04 2.02 1.91 1y1oA1 GLN 170 HG2 -0.05 0.07 0.01 -0.04 2.40 2.38 1y1oA1 GLN 170 HG3 -0.09 0.03 0.03 -0.04 2.39 2.32 1y1oA1 GLN 170 HE21 -0.04 0.01 0.03 -0.04 6.97 6.93 1y1oA1 GLN 170 HE22 -0.04 0.05 0.01 -0.04 7.69 7.67 1y1oA1 GLU 171 H -0.19 0.15 -0.33 -0.55 8.60 7.69 1y1oA1 GLU 171 HA -0.24 0.10 0.53 -0.75 4.29 3.92 1y1oA1 GLU 171 HB2 -0.05 0.01 0.06 -0.04 2.09 2.07 1y1oA1 GLU 171 HB3 -0.41 0.15 0.07 -0.04 1.99 1.76 1y1oA1 GLU 171 HG2 -0.95 -0.01 -0.08 -0.04 2.34 1.26 1y1oA1 GLU 171 HG3 -0.35 0.02 -0.47 -0.04 2.34 1.50 1y1oA1 ILE 172 H -0.27 0.29 -0.23 -0.55 8.25 7.50 1y1oA1 ILE 172 HA -0.26 0.02 0.33 -0.75 4.18 3.52 1y1oA1 ILE 172 HB -0.29 0.10 0.05 -0.04 1.89 1.70 1y1oA1 ILE 172 HG12 -0.18 -0.02 -0.11 -0.04 1.49 1.14 1y1oA1 ILE 172 HG13 -0.22 0.06 -0.09 -0.04 1.21 0.91 1y1oA1 ILE 172 HG23 -0.48 -0.00 -0.24 -0.04 0.93 0.17 1y1oA1 ILE 172 HD13 0.14 -0.02 -0.15 -0.04 0.88 0.80 1y1oA1 GLU 173 H -0.32 0.64 -0.09 -0.55 8.60 8.28 1y1oA1 GLU 173 HA -0.27 0.03 0.42 -0.75 4.29 3.72 1y1oA1 GLU 173 HB2 -0.18 -0.01 0.13 -0.04 2.09 1.99 1y1oA1 GLU 173 HB3 -0.11 0.01 -0.05 -0.04 1.99 1.80 1y1oA1 GLU 173 HG2 -0.07 -0.01 -0.04 -0.04 2.34 2.17 1y1oA1 GLU 173 HG3 -0.32 0.02 -0.06 -0.04 2.34 1.94 1y1oA1 ARG 174 H -0.21 0.48 -0.19 -0.55 8.46 8.00 1y1oA1 ARG 174 HA -0.10 0.03 0.47 -0.75 4.34 3.99 1y1oA1 ARG 174 HB2 -0.20 0.20 0.22 -0.04 1.90 2.07 1y1oA1 ARG 174 HB3 -0.46 -0.02 0.10 -0.04 1.80 1.38 1y1oA1 ARG 174 HG2 -0.05 0.01 -0.00 -0.04 1.67 1.59 1y1oA1 ARG 174 HG3 -0.07 -0.02 0.05 -0.04 1.67 1.58 1y1oA1 ARG 174 HD2 -0.22 -0.03 -0.02 -0.04 3.22 2.91 1y1oA1 ARG 174 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1y1oA1 HIS 175 H -0.22 0.58 -0.01 -0.55 8.41 8.22 1y1oA1 HIS 175 HA -0.21 0.21 0.90 -0.75 4.63 4.77 1y1oA1 HIS 175 HB2 -0.40 0.04 0.04 -0.04 3.26 2.90 1y1oA1 HIS 175 HB3 -0.94 -0.10 0.10 -0.04 3.20 2.22 1y1oA1 HIS 175 HD2 -0.03 0.19 -0.27 -0.04 6.97 6.82 1y1oA1 HIS 175 HE1 0.18 -0.03 -0.02 -0.04 7.75 7.84 1y1oA1 GLY 176 H -0.24 0.32 -0.12 -0.55 8.43 7.84 1y1oA1 GLY 176 HA2 -0.20 0.05 0.95 -0.51 4.01 4.29 1y1oA1 GLY 176 HA3 -0.15 -0.08 0.41 -0.51 4.01 3.68 1y1oA1 HIS 177 H 0.12 0.35 0.22 -0.55 8.41 8.55 1y1oA1 HIS 177 HA 0.06 0.16 0.89 -0.75 4.63 4.99 1y1oA1 HIS 177 HB2 -0.03 -0.13 0.08 -0.04 3.26 3.14 1y1oA1 HIS 177 HB3 -0.01 0.06 0.00 -0.04 3.20 3.20 1y1oA1 HIS 177 HD2 -0.06 -0.12 -0.08 -0.04 6.97 6.67 1y1oA1 HIS 177 HE1 -0.04 -0.01 -0.05 -0.04 7.75 7.61 1y1oA1 SER 178 H 0.15 0.19 0.14 -0.55 8.46 8.40 1y1oA1 SER 178 HA -0.23 0.08 0.59 -0.75 4.49 4.17 1y1oA1 SER 178 HB2 0.07 0.01 0.12 -0.04 3.95 4.11 1y1oA1 SER 178 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 1y1oA1 ILE 179 H -0.17 0.67 0.39 -0.55 8.25 8.59 1y1oA1 ILE 179 HA -0.03 0.21 0.87 -0.75 4.18 4.47 1y1oA1 ILE 179 HB -0.05 -0.03 -0.09 -0.04 1.89 1.67 1y1oA1 ILE 179 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.29 1y1oA1 ILE 179 HG13 -0.02 0.07 -0.14 -0.04 1.21 1.08 1y1oA1 ILE 179 HG23 0.01 0.03 -0.47 -0.04 0.93 0.46 1y1oA1 ILE 179 HD13 -0.03 -0.04 -0.36 -0.04 0.88 0.41 1y1oA1 PRO 180 HA -0.05 0.05 0.48 -0.51 4.44 4.40 1y1oA1 PRO 180 HB2 -0.06 0.03 -0.09 -0.04 2.28 2.12 1y1oA1 PRO 180 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 1y1oA1 PRO 180 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.02 1y1oA1 PRO 180 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 1y1oA1 PRO 180 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 1y1oA1 PRO 180 HD3 -0.03 0.29 0.14 -0.04 3.65 4.01 1y1oA1 LEU 181 H -0.05 0.18 0.25 -0.55 8.37 8.19 1y1oA1 LEU 181 HA -0.04 0.31 1.03 -0.75 4.35 4.90 1y1oA1 LEU 181 HB2 -0.03 -0.01 0.12 -0.04 1.64 1.68 1y1oA1 LEU 181 HB3 -0.02 0.02 0.09 -0.04 1.64 1.68 1y1oA1 LEU 181 HG -0.05 0.10 -0.01 -0.04 1.64 1.63 1y1oA1 LEU 181 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1y1oA1 LEU 181 HD23 -0.03 -0.02 -0.29 -0.04 0.89 0.51 1y1oA1 GLY 182 H -0.05 0.67 0.22 -0.55 8.43 8.73 1y1oA1 GLY 182 HA2 -0.00 -0.00 0.22 -0.51 4.01 3.71 1y1oA1 GLY 182 HA3 -0.10 0.03 0.57 -0.51 4.01 4.01 1y1oA1 TYR 183 H -0.30 0.32 0.11 -0.55 8.29 7.87 1y1oA1 TYR 183 HA -0.13 -0.03 0.13 -0.75 4.56 3.77 1y1oA1 TYR 183 HB2 -0.09 -0.08 0.05 -0.04 3.06 2.90 1y1oA1 TYR 183 HB3 -0.07 0.08 -0.06 -0.04 2.98 2.89 1y1oA1 TYR 183 HD2 -0.06 -0.01 -0.20 -0.04 7.15 6.83 1y1oA1 TYR 183 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1y1oA1 GLN 184 H -0.12 0.02 -0.09 -0.55 8.47 7.74 1y1oA1 GLN 184 HA -0.92 -0.04 0.31 -0.75 4.36 2.95 1y1oA1 GLN 184 HB2 -0.09 0.04 -0.30 -0.04 2.15 1.76 1y1oA1 GLN 184 HB3 -0.27 0.06 0.21 -0.04 2.02 1.98 1y1oA1 GLN 184 HG2 0.14 0.05 0.02 -0.04 2.40 2.56 1y1oA1 GLN 184 HG3 -0.13 -0.06 0.05 -0.04 2.39 2.21 1y1oA1 GLN 184 HE21 0.09 0.01 -0.02 -0.04 6.97 7.00 1y1oA1 GLN 184 HE22 0.09 -0.02 -0.00 -0.04 7.69 7.72 1y1oA1 PRO 185 HA -0.55 -0.01 0.24 -0.51 4.44 3.60 1y1oA1 PRO 185 HB2 -0.39 -0.08 -0.15 -0.04 2.28 1.63 1y1oA1 PRO 185 HB3 -0.56 0.11 0.03 -0.04 2.02 1.56 1y1oA1 PRO 185 HG2 -0.20 -0.06 -0.30 -0.04 2.03 1.43 1y1oA1 PRO 185 HG3 -0.25 0.06 -0.08 -0.04 2.03 1.72 1y1oA1 PRO 185 HD2 -0.20 0.08 -0.02 -0.04 3.68 3.50 1y1oA1 PRO 185 HD3 -0.18 0.22 0.30 -0.04 3.65 3.94 1y1oA1 ARG 186 H -0.14 0.13 -0.00 -0.55 8.46 7.89 1y1oA1 ARG 186 HA -0.05 0.29 0.28 -0.75 4.34 4.10 1y1oA1 ARG 186 HB2 -0.02 0.01 0.09 -0.04 1.90 1.94 1y1oA1 ARG 186 HB3 -0.01 0.08 0.08 -0.04 1.80 1.91 1y1oA1 ARG 186 HG2 -0.04 -0.13 0.08 -0.04 1.67 1.54 1y1oA1 ARG 186 HG3 -0.02 0.00 0.13 -0.04 1.67 1.74 1y1oA1 ARG 186 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 1y1oA1 ARG 186 HD3 0.01 0.14 0.10 -0.04 3.22 3.42 1y1oA1 LEU 187 H -0.07 0.08 -0.20 -0.55 8.37 7.63 1y1oA1 LEU 187 HA -0.02 0.34 0.76 -0.75 4.35 4.67 1y1oA1 LEU 187 HB2 0.11 -0.08 0.04 -0.04 1.64 1.67 1y1oA1 LEU 187 HB3 0.05 0.05 -0.14 -0.04 1.64 1.55 1y1oA1 LEU 187 HG 0.00 0.14 -0.32 -0.04 1.64 1.42 1y1oA1 LEU 187 HD13 0.01 -0.10 -0.23 -0.04 0.93 0.57 1y1oA1 LEU 187 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.71 1y1oA1 ASP 188 H -0.04 0.74 -0.02 -0.55 8.40 8.53 1y1oA1 ASP 188 HA 0.00 0.04 0.38 -0.75 4.63 4.29 1y1oA1 ASP 188 HB2 -0.07 0.15 -0.05 -0.04 2.71 2.70 1y1oA1 ASP 188 HB3 -0.04 0.05 0.16 -0.04 2.70 2.83 1y1oA1 TYR 189 H 0.03 0.50 0.06 -0.55 8.29 8.32 1y1oA1 TYR 189 HA -0.11 0.15 0.39 -0.75 4.56 4.23 1y1oA1 TYR 189 HB2 -0.27 0.01 -0.06 -0.04 3.06 2.69 1y1oA1 TYR 189 HB3 -0.13 0.03 -0.12 -0.04 2.98 2.72 1y1oA1 TYR 189 HD2 -0.09 0.05 -0.21 -0.04 7.15 6.86 1y1oA1 TYR 189 HE2 0.12 0.01 -0.15 -0.04 6.85 6.78 1y1oA1 ILE 190 H -0.61 0.14 -0.12 -0.55 8.25 7.11 1y1oA1 ILE 190 HA -0.42 0.07 0.44 -0.75 4.18 3.52 1y1oA1 ILE 190 HB -0.98 -0.00 -0.01 -0.04 1.89 0.86 1y1oA1 ILE 190 HG12 -1.33 -0.06 -0.07 -0.04 1.49 -0.02 1y1oA1 ILE 190 HG13 -1.36 0.06 -0.11 -0.04 1.21 -0.24 1y1oA1 ILE 190 HG23 -0.82 0.03 -0.18 -0.04 0.93 -0.08 1y1oA1 ILE 190 HD13 -0.72 0.01 -0.13 -0.04 0.88 0.00 1y1oA1 SER 191 H -0.13 0.17 -0.38 -0.55 8.46 7.58 1y1oA1 SER 191 HA -0.07 0.09 0.49 -0.75 4.49 4.24 1y1oA1 SER 191 HB2 -0.04 0.03 0.04 -0.04 3.95 3.94 1y1oA1 SER 191 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.87 1y1oA1 VAL 192 H -0.07 0.21 -0.20 -0.55 8.24 7.63 1y1oA1 VAL 192 HA -0.07 0.11 0.60 -0.75 4.13 4.01 1y1oA1 VAL 192 HB -0.09 0.04 0.11 -0.04 2.12 2.15 1y1oA1 VAL 192 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 1y1oA1 VAL 192 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 1y1oA1 VAL 193 H -0.08 0.56 -0.06 -0.55 8.24 8.10 1y1oA1 VAL 193 HA 0.22 -0.01 0.34 -0.75 4.13 3.93 1y1oA1 VAL 193 HB -0.09 0.06 0.10 -0.04 2.12 2.16 1y1oA1 VAL 193 HG13 0.32 -0.00 -0.19 -0.04 0.97 1.06 1y1oA1 VAL 193 HG23 -0.07 0.03 -0.12 -0.04 0.95 0.75 1y1oA1 ASP 194 H 0.02 0.55 -0.25 -0.55 8.40 8.17 1y1oA1 ASP 194 HA 0.39 0.00 0.37 -0.75 4.63 4.64 1y1oA1 ASP 194 HB2 0.01 0.13 0.17 -0.04 2.71 2.98 1y1oA1 ASP 194 HB3 0.05 0.04 -0.00 -0.04 2.70 2.74 1y1oA1 ASN 195 H 0.01 0.36 -0.22 -0.55 8.53 8.13 1y1oA1 ASN 195 HA 0.02 0.06 0.44 -0.75 4.76 4.52 1y1oA1 ASN 195 HB2 -0.08 0.09 0.14 -0.04 2.88 2.99 1y1oA1 ASN 195 HB3 -0.06 -0.04 0.03 -0.04 2.79 2.68 1y1oA1 ASN 195 HD21 -0.02 -0.08 0.00 -0.04 7.03 6.89 1y1oA1 ASN 195 HD22 -0.04 -0.03 0.01 -0.04 7.74 7.64 1y1oA1 VAL 196 H -0.07 0.31 -0.26 -0.55 8.24 7.66 1y1oA1 VAL 196 HA -0.27 0.14 0.72 -0.75 4.13 3.96 1y1oA1 VAL 196 HB -0.48 -0.03 0.08 -0.04 2.12 1.64 1y1oA1 VAL 196 HG13 -0.76 -0.03 -0.08 -0.04 0.97 0.06 1y1oA1 VAL 196 HG23 -0.69 0.02 -0.06 -0.04 0.95 0.18 1y1oA1 TYR 197 H 0.15 0.59 0.05 -0.55 8.29 8.53 1y1oA1 TYR 197 HA -0.11 0.16 0.69 -0.75 4.56 4.55 1y1oA1 TYR 197 HB2 -0.01 0.10 0.02 -0.04 3.06 3.13 1y1oA1 TYR 197 HB3 -0.29 -0.03 0.06 -0.04 2.98 2.68 1y1oA1 TYR 197 HD2 0.00 0.07 0.04 -0.04 7.15 7.22 1y1oA1 TYR 197 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 1y1oA1 PHE 198 H 0.21 0.35 -0.17 -0.55 8.34 8.17 1y1oA1 PHE 198 HA 0.07 0.20 0.75 -0.75 4.62 4.88 1y1oA1 PHE 198 HB2 0.08 0.20 0.16 -0.04 3.15 3.55 1y1oA1 PHE 198 HB3 0.04 -0.06 0.07 -0.04 3.06 3.07 1y1oA1 PHE 198 HD2 0.11 0.03 -0.09 -0.04 7.28 7.29 1y1oA1 PHE 198 HE2 0.13 -0.00 -0.09 -0.04 7.38 7.38 1y1oA1 PHE 198 HZ 0.06 0.05 -0.08 -0.04 7.32 7.31