============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 3 1.000 23.028 20.365 49.290 -99.200 -91.000 PHE 9 1.000 27.867 21.194 43.670 -99.200 -91.000 PHE 23 1.000 25.722 37.249 50.057 -99.200 -91.000 PHE 32 1.000 35.353 47.029 52.410 -99.200 -91.000 TYR 45 0.840 44.372 30.850 48.371 -99.200 -91.000 TRP 46 1.040 42.596 34.763 55.710 -99.200 -91.000 TRP6 46 1.020 41.303 34.930 57.674 -99.200 -91.000 PHE 47 1.000 36.841 34.077 47.248 -99.200 -91.000 PHE 63 1.000 21.215 39.796 49.048 -99.200 -91.000 PHE 82 1.000 24.760 43.549 39.375 -99.200 -91.000 TYR 83 0.840 31.711 46.379 43.414 -99.200 -91.000 TRP 86 1.040 32.699 41.047 39.972 -99.200 -91.000 TRP6 86 1.020 34.705 42.292 39.967 -99.200 -91.000 HIS 88 0.900 35.162 34.989 41.514 -99.200 -91.000 PHE 89 1.000 36.851 31.292 34.212 -99.200 -91.000 TYR 90 0.840 37.910 29.451 42.481 -99.200 -91.000 PHE 94 1.000 31.322 18.686 44.733 -99.200 -91.000 PHE 99 1.000 34.929 17.426 38.858 -99.200 -91.000 HIS 102 0.900 32.862 29.468 34.083 -99.200 -91.000 TYR 103 0.840 31.999 29.072 42.243 -99.200 -91.000 PHE 108 1.000 23.461 41.295 44.510 -99.200 -91.000 PHE 110 1.000 25.249 42.562 52.281 -99.200 -91.000 HIS 124 0.900 33.657 31.503 55.181 -99.200 -91.000 TYR 127 0.840 33.363 33.910 59.408 -99.200 -91.000 TRP 129 1.040 34.331 42.199 60.677 -99.200 -91.000 TRP6 129 1.020 32.515 42.627 59.241 -99.200 -91.000 HIS 142 0.900 41.604 32.743 44.877 -99.200 -91.000 TYR 148 0.840 34.321 40.430 44.362 -99.200 -91.000 PHE 149 1.000 37.409 44.807 48.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ryaA1 MET 1 HA 0.02 -0.16 0.13 -0.75 4.52 3.75 1ryaA1 MET 1 HB2 0.01 -0.03 0.01 -0.04 2.15 2.10 1ryaA1 MET 1 HB3 0.01 0.01 0.05 -0.04 2.03 2.07 1ryaA1 MET 1 HG2 0.02 -0.01 -0.27 -0.04 2.63 2.32 1ryaA1 MET 1 HG3 0.02 -0.05 -0.08 -0.04 2.56 2.41 1ryaA1 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 1ryaA1 MET 2 H 0.03 0.05 -0.10 -0.55 8.47 7.90 1ryaA1 MET 2 HA 0.03 0.06 0.38 -0.75 4.52 4.24 1ryaA1 MET 2 HB2 0.00 0.30 -0.14 -0.04 2.15 2.27 1ryaA1 MET 2 HB3 -0.01 -0.17 0.09 -0.04 2.03 1.91 1ryaA1 MET 2 HG2 -0.03 -0.07 -0.26 -0.04 2.63 2.23 1ryaA1 MET 2 HG3 0.00 0.04 0.00 -0.04 2.56 2.56 1ryaA1 MET 2 HE3 0.00 0.03 -0.04 -0.04 2.10 2.05 1ryaA1 PHE 3 H 0.14 0.17 0.06 -0.55 8.34 8.15 1ryaA1 PHE 3 HA -0.14 0.10 0.77 -0.75 4.62 4.58 1ryaA1 PHE 3 HB2 -0.08 -0.00 0.09 -0.04 3.15 3.11 1ryaA1 PHE 3 HB3 -0.07 -0.01 0.11 -0.04 3.06 3.06 1ryaA1 PHE 3 HD2 -0.11 -0.04 -0.13 -0.04 7.28 6.97 1ryaA1 PHE 3 HE2 -0.12 -0.02 -0.04 -0.04 7.38 7.16 1ryaA1 PHE 3 HZ -0.11 -0.00 -0.01 -0.04 7.32 7.15 1ryaA1 LEU 4 H -0.70 0.16 0.13 -0.55 8.37 7.40 1ryaA1 LEU 4 HA -0.11 0.08 0.51 -0.75 4.35 4.08 1ryaA1 LEU 4 HB2 -0.33 -0.02 0.04 -0.04 1.64 1.29 1ryaA1 LEU 4 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 1ryaA1 LEU 4 HG -0.19 0.09 -0.02 -0.04 1.64 1.48 1ryaA1 LEU 4 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.80 1ryaA1 LEU 4 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.71 1ryaA1 ARG 5 H -0.02 0.13 0.17 -0.55 8.46 8.18 1ryaA1 ARG 5 HA 0.03 0.16 0.58 -0.75 4.34 4.35 1ryaA1 ARG 5 HB2 0.05 -0.01 0.15 -0.04 1.90 2.04 1ryaA1 ARG 5 HB3 0.03 0.12 0.16 -0.04 1.80 2.07 1ryaA1 ARG 5 HG2 0.01 -0.00 0.12 -0.04 1.67 1.76 1ryaA1 ARG 5 HG3 0.03 -0.27 -0.13 -0.04 1.67 1.26 1ryaA1 ARG 5 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 1ryaA1 ARG 5 HD3 0.02 0.09 0.05 -0.04 3.22 3.34 1ryaA1 GLN 6 H 0.08 0.19 0.17 -0.55 8.47 8.36 1ryaA1 GLN 6 HA 0.17 0.13 0.20 -0.75 4.36 4.10 1ryaA1 GLN 6 HB2 0.30 0.05 0.06 -0.04 2.15 2.52 1ryaA1 GLN 6 HB3 0.18 0.08 0.13 -0.04 2.02 2.37 1ryaA1 GLN 6 HG2 0.11 0.08 0.05 -0.04 2.40 2.61 1ryaA1 GLN 6 HG3 0.10 -0.15 0.14 -0.04 2.39 2.44 1ryaA1 GLN 6 HE21 0.06 0.04 -0.03 -0.04 6.97 7.00 1ryaA1 GLN 6 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1ryaA1 GLU 7 H 0.08 0.08 -0.16 -0.55 8.60 8.05 1ryaA1 GLU 7 HA 0.10 0.11 0.37 -0.75 4.29 4.10 1ryaA1 GLU 7 HB2 0.04 -0.05 0.05 -0.04 2.09 2.08 1ryaA1 GLU 7 HB3 0.04 0.07 -0.04 -0.04 1.99 2.01 1ryaA1 GLU 7 HG2 0.03 0.07 0.01 -0.04 2.34 2.41 1ryaA1 GLU 7 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 1ryaA1 ASP 8 H 0.05 0.11 -0.21 -0.55 8.40 7.80 1ryaA1 ASP 8 HA 0.02 0.10 0.54 -0.75 4.63 4.54 1ryaA1 ASP 8 HB2 0.01 -0.01 0.08 -0.04 2.71 2.76 1ryaA1 ASP 8 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 1ryaA1 PHE 9 H 0.12 0.51 -0.21 -0.55 8.34 8.21 1ryaA1 PHE 9 HA -0.14 0.05 0.48 -0.75 4.62 4.26 1ryaA1 PHE 9 HB2 -0.32 0.05 -0.02 -0.04 3.15 2.81 1ryaA1 PHE 9 HB3 -0.30 0.05 0.03 -0.04 3.06 2.80 1ryaA1 PHE 9 HD2 -0.96 -0.00 0.02 -0.04 7.28 6.30 1ryaA1 PHE 9 HE2 -0.50 0.03 0.01 -0.04 7.38 6.88 1ryaA1 PHE 9 HZ -0.23 0.02 0.02 -0.04 7.32 7.08 1ryaA1 ALA 10 H 0.23 0.57 -0.18 -0.55 8.40 8.48 1ryaA1 ALA 10 HA 0.35 -0.01 0.36 -0.75 4.34 4.28 1ryaA1 ALA 10 HB3 0.19 0.03 0.08 -0.04 1.41 1.66 1ryaA1 THR 11 H 0.00 0.44 -0.12 -0.55 8.28 8.05 1ryaA1 THR 11 HA -0.16 0.03 0.40 -0.75 4.39 3.90 1ryaA1 THR 11 HB -0.02 0.04 0.16 -0.04 4.32 4.45 1ryaA1 THR 11 HG23 -0.05 -0.00 -0.08 -0.04 1.22 1.05 1ryaA1 VAL 12 H -0.03 0.54 -0.18 -0.55 8.24 8.02 1ryaA1 VAL 12 HA -0.04 0.01 0.41 -0.75 4.13 3.75 1ryaA1 VAL 12 HB 0.04 0.06 0.22 -0.04 2.12 2.40 1ryaA1 VAL 12 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1ryaA1 VAL 12 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 1ryaA1 VAL 13 H -0.18 0.61 -0.03 -0.55 8.24 8.09 1ryaA1 VAL 13 HA -0.11 0.06 0.42 -0.75 4.13 3.75 1ryaA1 VAL 13 HB 0.07 0.02 0.14 -0.04 2.12 2.32 1ryaA1 VAL 13 HG13 0.15 -0.02 -0.03 -0.04 0.97 1.03 1ryaA1 VAL 13 HG23 -0.67 -0.01 0.07 -0.04 0.95 0.30 1ryaA1 ARG 14 H -0.33 0.52 -0.16 -0.55 8.46 7.94 1ryaA1 ARG 14 HA -0.29 0.01 0.44 -0.75 4.34 3.75 1ryaA1 ARG 14 HB2 -0.36 0.13 0.12 -0.04 1.90 1.75 1ryaA1 ARG 14 HB3 -0.30 -0.07 -0.06 -0.04 1.80 1.33 1ryaA1 ARG 14 HG2 -1.53 -0.06 0.01 -0.04 1.67 0.05 1ryaA1 ARG 14 HG3 -1.58 0.11 0.00 -0.04 1.67 0.16 1ryaA1 ARG 14 HD2 -0.31 -0.01 -0.02 -0.04 3.22 2.83 1ryaA1 ARG 14 HD3 -0.52 -0.07 -0.06 -0.04 3.22 2.53 1ryaA1 SER 15 H -0.10 0.37 -0.46 -0.55 8.46 7.72 1ryaA1 SER 15 HA -0.05 0.09 0.59 -0.75 4.49 4.38 1ryaA1 SER 15 HB2 -0.05 0.06 0.08 -0.04 3.95 3.99 1ryaA1 SER 15 HB3 -0.03 -0.12 0.07 -0.04 3.93 3.81 1ryaA1 THR 16 H -0.02 0.50 0.07 -0.55 8.28 8.28 1ryaA1 THR 16 HA 0.03 0.06 0.73 -0.75 4.39 4.46 1ryaA1 THR 16 HB -0.01 -0.04 -0.49 -0.04 4.32 3.74 1ryaA1 THR 16 HG23 -0.03 0.07 -0.17 -0.04 1.22 1.05 1ryaA1 PRO 17 HA -0.25 0.15 0.68 -0.51 4.44 4.52 1ryaA1 PRO 17 HB2 -0.33 0.06 -0.06 -0.04 2.28 1.91 1ryaA1 PRO 17 HB3 -1.26 -0.03 -0.01 -0.04 2.02 0.68 1ryaA1 PRO 17 HG2 -0.08 -0.01 0.07 -0.04 2.03 1.97 1ryaA1 PRO 17 HG3 -0.03 0.01 0.05 -0.04 2.03 2.01 1ryaA1 PRO 17 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 1ryaA1 PRO 17 HD3 0.09 0.12 0.13 -0.04 3.65 3.95 1ryaA1 LEU 18 H -0.23 0.59 0.46 -0.55 8.37 8.65 1ryaA1 LEU 18 HA -0.06 0.09 0.79 -0.75 4.35 4.42 1ryaA1 LEU 18 HB2 -0.42 -0.04 0.10 -0.04 1.64 1.24 1ryaA1 LEU 18 HB3 -0.06 -0.04 0.07 -0.04 1.64 1.57 1ryaA1 LEU 18 HG -0.27 0.11 0.15 -0.04 1.64 1.59 1ryaA1 LEU 18 HD13 -0.41 -0.03 -0.00 -0.04 0.93 0.45 1ryaA1 LEU 18 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1ryaA1 VAL 19 H 0.02 0.23 0.22 -0.55 8.24 8.16 1ryaA1 VAL 19 HA 0.06 0.37 1.01 -0.75 4.13 4.81 1ryaA1 VAL 19 HB 0.06 0.03 0.11 -0.04 2.12 2.27 1ryaA1 VAL 19 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1ryaA1 VAL 19 HG23 0.05 -0.03 0.09 -0.04 0.95 1.02 1ryaA1 SER 20 H 0.13 0.63 0.35 -0.55 8.46 9.02 1ryaA1 SER 20 HA 0.10 0.10 0.97 -0.75 4.49 4.91 1ryaA1 SER 20 HB2 0.05 0.09 -0.26 -0.04 3.95 3.79 1ryaA1 SER 20 HB3 0.28 -0.06 -0.44 -0.04 3.93 3.67 1ryaA1 LEU 21 H 0.00 0.64 0.31 -0.55 8.37 8.78 1ryaA1 LEU 21 HA 0.18 0.32 0.96 -0.75 4.35 5.06 1ryaA1 LEU 21 HB2 -0.21 -0.06 0.04 -0.04 1.64 1.38 1ryaA1 LEU 21 HB3 0.21 0.08 0.00 -0.04 1.64 1.90 1ryaA1 LEU 21 HG 0.12 -0.01 -0.11 -0.04 1.64 1.60 1ryaA1 LEU 21 HD13 0.23 -0.00 -0.16 -0.04 0.93 0.96 1ryaA1 LEU 21 HD23 0.35 0.02 -0.15 -0.04 0.89 1.07 1ryaA1 ASP 22 H 0.05 0.53 0.15 -0.55 8.40 8.59 1ryaA1 ASP 22 HA -0.28 0.20 0.94 -0.75 4.63 4.73 1ryaA1 ASP 22 HB2 0.00 -0.04 -0.09 -0.04 2.71 2.54 1ryaA1 ASP 22 HB3 -0.11 0.04 -0.18 -0.04 2.70 2.42 1ryaA1 PHE 23 H -0.13 0.78 0.23 -0.55 8.34 8.66 1ryaA1 PHE 23 HA 0.08 0.22 0.85 -0.75 4.62 5.02 1ryaA1 PHE 23 HB2 0.00 0.04 0.10 -0.04 3.15 3.25 1ryaA1 PHE 23 HB3 -0.06 -0.03 -0.09 -0.04 3.06 2.84 1ryaA1 PHE 23 HD2 0.17 0.05 -0.24 -0.04 7.28 7.22 1ryaA1 PHE 23 HE2 -0.31 0.00 -0.33 -0.04 7.38 6.70 1ryaA1 PHE 23 HZ -0.33 -0.05 -0.15 -0.04 7.32 6.76 1ryaA1 ILE 24 H -0.05 0.78 0.32 -0.55 8.25 8.75 1ryaA1 ILE 24 HA -0.06 0.10 0.80 -0.75 4.18 4.27 1ryaA1 ILE 24 HB -0.29 -0.00 0.18 -0.04 1.89 1.74 1ryaA1 ILE 24 HG12 -0.60 0.01 -0.07 -0.04 1.49 0.79 1ryaA1 ILE 24 HG13 -0.48 -0.06 -0.30 -0.04 1.21 0.33 1ryaA1 ILE 24 HG23 -0.29 -0.00 -0.08 -0.04 0.93 0.52 1ryaA1 ILE 24 HD13 -0.85 0.00 -0.10 -0.04 0.88 -0.11 1ryaA1 VAL 25 H 0.02 0.22 0.17 -0.55 8.24 8.11 1ryaA1 VAL 25 HA -0.31 0.32 0.76 -0.75 4.13 4.14 1ryaA1 VAL 25 HB -0.05 -0.09 0.15 -0.04 2.12 2.09 1ryaA1 VAL 25 HG13 0.17 0.01 -0.17 -0.04 0.97 0.93 1ryaA1 VAL 25 HG23 -0.37 0.04 -0.22 -0.04 0.95 0.36 1ryaA1 GLU 26 H 0.07 0.63 0.51 -0.55 8.60 9.27 1ryaA1 GLU 26 HA -0.04 0.34 0.94 -0.75 4.29 4.77 1ryaA1 GLU 26 HB2 0.11 0.01 -0.04 -0.04 2.09 2.12 1ryaA1 GLU 26 HB3 0.03 -0.05 0.10 -0.04 1.99 2.02 1ryaA1 GLU 26 HG2 -0.18 0.22 0.00 -0.04 2.34 2.34 1ryaA1 GLU 26 HG3 -0.57 -0.01 -0.10 -0.04 2.34 1.61 1ryaA1 ASN 27 H -0.16 0.38 0.25 -0.55 8.53 8.45 1ryaA1 ASN 27 HA -0.36 0.42 0.91 -0.75 4.76 4.98 1ryaA1 ASN 27 HB2 -0.87 -0.12 0.23 -0.04 2.88 2.08 1ryaA1 ASN 27 HB3 -1.99 0.10 0.00 -0.04 2.79 0.87 1ryaA1 ASN 27 HD21 -0.28 0.05 -0.07 -0.04 7.03 6.69 1ryaA1 ASN 27 HD22 -1.16 0.07 -0.02 -0.04 7.74 6.58 1ryaA1 SER 28 H -0.33 0.11 0.21 -0.55 8.46 7.90 1ryaA1 SER 28 HA -0.13 0.21 0.54 -0.75 4.49 4.36 1ryaA1 SER 28 HB2 -0.16 -0.00 0.07 -0.04 3.95 3.81 1ryaA1 SER 28 HB3 -0.10 0.06 0.16 -0.04 3.93 4.00 1ryaA1 ARG 29 H -0.23 -0.03 -0.26 -0.55 8.46 7.39 1ryaA1 ARG 29 HA -0.10 0.26 0.79 -0.75 4.34 4.54 1ryaA1 ARG 29 HB2 -0.16 -0.07 -0.01 -0.04 1.90 1.63 1ryaA1 ARG 29 HB3 -0.09 0.06 0.13 -0.04 1.80 1.85 1ryaA1 ARG 29 HG2 -0.10 0.09 -0.05 -0.04 1.67 1.58 1ryaA1 ARG 29 HG3 -0.16 -0.13 -0.12 -0.04 1.67 1.22 1ryaA1 ARG 29 HD2 -0.08 0.03 0.00 -0.04 3.22 3.14 1ryaA1 ARG 29 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.10 1ryaA1 GLY 30 H -0.17 0.25 -0.26 -0.55 8.43 7.71 1ryaA1 GLY 30 HA2 -0.20 0.09 0.26 -0.51 4.01 3.65 1ryaA1 GLY 30 HA3 -0.10 0.09 0.35 -0.51 4.01 3.83 1ryaA1 GLU 31 H -0.24 -0.12 -0.26 -0.55 8.60 7.43 1ryaA1 GLU 31 HA -0.21 0.23 0.62 -0.75 4.29 4.18 1ryaA1 GLU 31 HB2 0.01 -0.13 -0.20 -0.04 2.09 1.73 1ryaA1 GLU 31 HB3 0.11 -0.04 -0.57 -0.04 1.99 1.46 1ryaA1 GLU 31 HG2 -0.02 -0.08 -0.35 -0.04 2.34 1.85 1ryaA1 GLU 31 HG3 -0.08 0.13 -0.42 -0.04 2.34 1.94 1ryaA1 PHE 32 H 0.13 0.55 0.26 -0.55 8.34 8.73 1ryaA1 PHE 32 HA 0.24 0.42 1.01 -0.75 4.62 5.54 1ryaA1 PHE 32 HB2 -0.11 -0.01 0.01 -0.04 3.15 3.00 1ryaA1 PHE 32 HB3 0.13 0.04 -0.02 -0.04 3.06 3.17 1ryaA1 PHE 32 HD2 0.01 0.05 -0.22 -0.04 7.28 7.08 1ryaA1 PHE 32 HE2 0.08 -0.05 -0.07 -0.04 7.38 7.30 1ryaA1 PHE 32 HZ 0.13 -0.01 -0.08 -0.04 7.32 7.32 1ryaA1 LEU 33 H 0.01 0.47 0.35 -0.55 8.37 8.66 1ryaA1 LEU 33 HA -0.82 0.14 0.59 -0.75 4.35 3.51 1ryaA1 LEU 33 HB2 -1.51 -0.05 0.06 -0.04 1.64 0.10 1ryaA1 LEU 33 HB3 -0.33 -0.03 0.24 -0.04 1.64 1.48 1ryaA1 LEU 33 HG -0.27 0.02 -0.28 -0.04 1.64 1.07 1ryaA1 LEU 33 HD13 -0.99 0.02 -0.07 -0.04 0.93 -0.15 1ryaA1 LEU 33 HD23 -0.28 0.00 -0.05 -0.04 0.89 0.52 1ryaA1 LEU 34 H -0.20 0.68 0.48 -0.55 8.37 8.79 1ryaA1 LEU 34 HA 0.04 0.26 0.76 -0.75 4.35 4.65 1ryaA1 LEU 34 HB2 0.06 -0.06 0.02 -0.04 1.64 1.62 1ryaA1 LEU 34 HB3 0.31 -0.04 -0.11 -0.04 1.64 1.75 1ryaA1 LEU 34 HG -0.02 0.02 -0.47 -0.04 1.64 1.13 1ryaA1 LEU 34 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1ryaA1 LEU 34 HD23 0.04 0.04 -0.28 -0.04 0.89 0.64 1ryaA1 GLY 35 H -0.02 0.73 0.34 -0.55 8.43 8.93 1ryaA1 GLY 35 HA2 -0.27 0.24 1.13 -0.51 4.01 4.60 1ryaA1 GLY 35 HA3 -0.90 0.05 0.37 -0.51 4.01 3.01 1ryaA1 LYS 36 H -0.62 0.47 0.25 -0.55 8.42 7.97 1ryaA1 LYS 36 HA -0.75 0.21 0.58 -0.75 4.32 3.61 1ryaA1 LYS 36 HB2 -2.47 -0.04 -0.05 -0.04 1.87 -0.73 1ryaA1 LYS 36 HB3 -0.77 -0.15 0.13 -0.04 1.79 0.96 1ryaA1 LYS 36 HG2 -0.46 -0.03 -0.18 -0.04 1.46 0.74 1ryaA1 LYS 36 HG3 -0.71 0.15 -0.29 -0.04 1.46 0.57 1ryaA1 LYS 36 HD2 -0.35 0.08 -0.03 -0.04 1.69 1.35 1ryaA1 LYS 36 HD3 -0.95 -0.04 -0.08 -0.04 1.68 0.56 1ryaA1 LYS 36 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1ryaA1 LYS 36 HE3 -0.50 -0.06 -0.09 -0.04 2.99 2.30 1ryaA1 ARG 37 H -0.13 0.68 0.25 -0.55 8.46 8.71 1ryaA1 ARG 37 HA -0.21 0.24 0.45 -0.75 4.34 4.07 1ryaA1 ARG 37 HB2 -0.05 0.05 0.26 -0.04 1.90 2.12 1ryaA1 ARG 37 HB3 -0.14 0.02 0.03 -0.04 1.80 1.67 1ryaA1 ARG 37 HG2 -0.10 -0.02 0.03 -0.04 1.67 1.54 1ryaA1 ARG 37 HG3 0.12 0.07 0.10 -0.04 1.67 1.92 1ryaA1 ARG 37 HD2 -0.25 -0.08 -0.04 -0.04 3.22 2.80 1ryaA1 ARG 37 HD3 -0.06 0.05 0.02 -0.04 3.22 3.19 1ryaA1 THR 38 H -0.23 0.58 0.24 -0.55 8.28 8.32 1ryaA1 THR 38 HA -0.12 0.10 0.75 -0.75 4.39 4.36 1ryaA1 THR 38 HB -0.08 -0.04 0.07 -0.04 4.32 4.22 1ryaA1 THR 38 HG23 -0.12 0.01 -0.20 -0.04 1.22 0.86 1ryaA1 ASN 39 H -0.14 0.14 0.03 -0.55 8.53 8.02 1ryaA1 ASN 39 HA -0.05 0.15 0.92 -0.75 4.76 5.03 1ryaA1 ASN 39 HB2 -0.08 0.01 -0.01 -0.04 2.88 2.76 1ryaA1 ASN 39 HB3 0.00 0.10 0.10 -0.04 2.79 2.95 1ryaA1 ASN 39 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 1ryaA1 ASN 39 HD22 -0.02 0.07 -0.06 -0.04 7.74 7.69 1ryaA1 ARG 40 H -0.04 0.15 0.11 -0.55 8.46 8.14 1ryaA1 ARG 40 HA -0.09 -0.11 0.45 -0.75 4.34 3.84 1ryaA1 ARG 40 HB2 -0.05 0.08 -0.05 -0.04 1.90 1.83 1ryaA1 ARG 40 HB3 -0.08 -0.07 -0.13 -0.04 1.80 1.49 1ryaA1 ARG 40 HG2 -0.05 -0.08 -0.03 -0.04 1.67 1.47 1ryaA1 ARG 40 HG3 -0.05 0.02 -0.01 -0.04 1.67 1.58 1ryaA1 ARG 40 HD2 -0.11 0.03 -0.03 -0.04 3.22 3.07 1ryaA1 ARG 40 HD3 -0.10 0.01 0.03 -0.04 3.22 3.13 1ryaA1 PRO 41 HA -0.15 -0.00 0.24 -0.51 4.44 4.02 1ryaA1 PRO 41 HB2 -0.96 -0.02 -0.03 -0.04 2.28 1.23 1ryaA1 PRO 41 HB3 -0.15 0.07 -0.10 -0.04 2.02 1.79 1ryaA1 PRO 41 HG2 -0.65 0.06 -0.13 -0.04 2.03 1.27 1ryaA1 PRO 41 HG3 -0.04 0.05 -0.04 -0.04 2.03 1.95 1ryaA1 PRO 41 HD2 -0.06 0.15 0.17 -0.04 3.68 3.90 1ryaA1 PRO 41 HD3 0.02 -0.00 0.06 -0.04 3.65 3.68 1ryaA1 ALA 42 H -0.21 0.07 0.09 -0.55 8.40 7.80 1ryaA1 ALA 42 HA -0.01 0.01 0.30 -0.75 4.34 3.88 1ryaA1 ALA 42 HB3 -0.43 0.05 0.02 -0.04 1.41 1.01 1ryaA1 GLN 43 H -0.02 -0.14 -0.34 -0.55 8.47 7.43 1ryaA1 GLN 43 HA -0.05 0.22 0.23 -0.75 4.36 4.01 1ryaA1 GLN 43 HB2 -0.05 -0.06 -0.50 -0.04 2.15 1.50 1ryaA1 GLN 43 HB3 -0.01 -0.10 -0.09 -0.04 2.02 1.78 1ryaA1 GLN 43 HG2 -0.05 0.01 -0.31 -0.04 2.40 2.01 1ryaA1 GLN 43 HG3 -0.07 0.08 -0.51 -0.04 2.39 1.86 1ryaA1 GLN 43 HE21 -0.04 -0.07 -0.01 -0.04 6.97 6.80 1ryaA1 GLN 43 HE22 -0.05 0.49 -0.05 -0.04 7.69 8.04 1ryaA1 GLY 44 H -0.08 0.70 0.21 -0.55 8.43 8.71 1ryaA1 GLY 44 HA2 -0.16 0.03 0.33 -0.51 4.01 3.69 1ryaA1 GLY 44 HA3 -0.13 0.02 0.42 -0.51 4.01 3.81 1ryaA1 TYR 45 H 0.19 0.33 -0.53 -0.55 8.29 7.74 1ryaA1 TYR 45 HA 0.05 0.15 0.77 -0.75 4.56 4.78 1ryaA1 TYR 45 HB2 0.16 0.15 0.05 -0.04 3.06 3.39 1ryaA1 TYR 45 HB3 0.26 -0.01 0.00 -0.04 2.98 3.19 1ryaA1 TYR 45 HD2 0.14 0.07 -0.32 -0.04 7.15 7.00 1ryaA1 TYR 45 HE2 0.10 0.06 -0.02 -0.04 6.85 6.94 1ryaA1 TRP 46 H 0.41 0.58 0.35 -0.55 7.97 8.76 1ryaA1 TRP 46 HA 0.08 0.27 0.69 -0.75 4.62 4.91 1ryaA1 TRP 46 HB2 0.04 -0.04 0.09 -0.04 3.23 3.28 1ryaA1 TRP 46 HB3 -0.00 -0.05 -0.10 -0.04 3.23 3.04 1ryaA1 TRP 46 HD1 0.02 0.11 -0.09 -0.04 7.22 7.21 1ryaA1 TRP 46 HE1 -0.02 -0.01 -0.07 -0.04 10.20 10.06 1ryaA1 TRP 46 HE3 -0.07 0.00 -0.54 -0.04 7.59 6.95 1ryaA1 TRP 46 HZ2 -0.02 0.00 -0.11 -0.04 7.44 7.27 1ryaA1 TRP 46 HZ3 -0.08 -0.04 -0.35 -0.04 7.13 6.62 1ryaA1 TRP 46 HH2 -0.03 -0.01 -0.23 -0.04 7.19 6.88 1ryaA1 PHE 47 H 0.28 0.59 0.38 -0.55 8.34 9.04 1ryaA1 PHE 47 HA 0.13 -0.03 0.79 -0.75 4.62 4.76 1ryaA1 PHE 47 HB2 0.07 0.04 -0.29 -0.04 3.15 2.92 1ryaA1 PHE 47 HB3 0.08 0.11 -0.05 -0.04 3.06 3.16 1ryaA1 PHE 47 HD2 -0.02 0.21 -0.03 -0.04 7.28 7.41 1ryaA1 PHE 47 HE2 -0.16 -0.05 -0.12 -0.04 7.38 7.00 1ryaA1 PHE 47 HZ -0.38 -0.03 -0.22 -0.04 7.32 6.65 1ryaA1 VAL 48 H 0.01 0.03 0.14 -0.55 8.24 7.88 1ryaA1 VAL 48 HA 0.10 0.24 0.80 -0.75 4.13 4.51 1ryaA1 VAL 48 HB 0.07 0.41 0.23 -0.04 2.12 2.79 1ryaA1 VAL 48 HG13 0.08 -0.01 0.09 -0.04 0.97 1.08 1ryaA1 VAL 48 HG23 0.19 -0.04 -0.12 -0.04 0.95 0.94 1ryaA1 PRO 49 HA 0.22 0.09 0.65 -0.51 4.44 4.89 1ryaA1 PRO 49 HB2 0.29 -0.04 -0.04 -0.04 2.28 2.45 1ryaA1 PRO 49 HB3 0.23 0.07 0.07 -0.04 2.02 2.35 1ryaA1 PRO 49 HG2 0.06 -0.00 0.02 -0.04 2.03 2.07 1ryaA1 PRO 49 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 1ryaA1 PRO 49 HD2 0.08 0.22 0.33 -0.04 3.68 4.28 1ryaA1 PRO 49 HD3 0.01 0.19 0.27 -0.04 3.65 4.08 1ryaA1 GLY 50 H 0.06 0.28 0.22 -0.55 8.43 8.44 1ryaA1 GLY 50 HA2 -0.45 0.06 0.52 -0.51 4.01 3.63 1ryaA1 GLY 50 HA3 -0.17 0.03 0.38 -0.51 4.01 3.75 1ryaA1 GLY 51 H -0.17 0.51 0.34 -0.55 8.43 8.56 1ryaA1 GLY 51 HA2 0.01 0.10 0.51 -0.51 4.01 4.11 1ryaA1 GLY 51 HA3 0.01 0.04 0.34 -0.51 4.01 3.89 1ryaA1 ARG 52 H 0.07 0.12 0.15 -0.55 8.46 8.26 1ryaA1 ARG 52 HA 0.11 0.13 0.63 -0.75 4.34 4.46 1ryaA1 ARG 52 HB2 0.09 0.12 0.14 -0.04 1.90 2.21 1ryaA1 ARG 52 HB3 0.18 -0.06 0.05 -0.04 1.80 1.93 1ryaA1 ARG 52 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.62 1ryaA1 ARG 52 HG3 -0.01 0.03 -0.30 -0.04 1.67 1.34 1ryaA1 ARG 52 HD2 0.09 0.04 0.02 -0.04 3.22 3.33 1ryaA1 ARG 52 HD3 0.12 -0.02 0.02 -0.04 3.22 3.30 1ryaA1 VAL 53 H 0.07 0.73 0.42 -0.55 8.24 8.91 1ryaA1 VAL 53 HA 0.05 0.00 0.69 -0.75 4.13 4.12 1ryaA1 VAL 53 HB 0.06 0.02 0.11 -0.04 2.12 2.27 1ryaA1 VAL 53 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 1ryaA1 VAL 53 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.89 1ryaA1 GLN 54 H 0.03 0.07 0.12 -0.55 8.47 8.15 1ryaA1 GLN 54 HA -0.02 0.14 0.64 -0.75 4.36 4.37 1ryaA1 GLN 54 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1ryaA1 GLN 54 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 1ryaA1 GLN 54 HG2 -0.05 0.07 -0.05 -0.04 2.40 2.33 1ryaA1 GLN 54 HG3 0.01 0.05 -0.08 -0.04 2.39 2.32 1ryaA1 GLN 54 HE21 0.15 -0.03 -0.07 -0.04 6.97 6.98 1ryaA1 GLN 54 HE22 0.10 0.05 -0.05 -0.04 7.69 7.74 1ryaA1 LYS 55 H -0.01 0.15 0.14 -0.55 8.42 8.14 1ryaA1 LYS 55 HA 0.01 0.01 0.49 -0.75 4.32 4.07 1ryaA1 LYS 55 HB2 -0.01 0.01 0.12 -0.04 1.87 1.96 1ryaA1 LYS 55 HB3 -0.01 0.02 0.07 -0.04 1.79 1.84 1ryaA1 LYS 55 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1ryaA1 LYS 55 HG3 0.00 0.06 -0.30 -0.04 1.46 1.18 1ryaA1 LYS 55 HD2 0.00 -0.07 0.08 -0.04 1.69 1.67 1ryaA1 LYS 55 HD3 0.00 0.02 0.02 -0.04 1.68 1.67 1ryaA1 LYS 55 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1ryaA1 LYS 55 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1ryaA1 ASP 56 H 0.01 0.11 0.16 -0.55 8.40 8.13 1ryaA1 ASP 56 HA 0.01 -0.04 0.25 -0.75 4.63 4.10 1ryaA1 ASP 56 HB2 0.01 0.21 -0.26 -0.04 2.71 2.62 1ryaA1 ASP 56 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 1ryaA1 GLU 57 H 0.02 0.39 -0.36 -0.55 8.60 8.10 1ryaA1 GLU 57 HA 0.02 0.11 0.76 -0.75 4.29 4.43 1ryaA1 GLU 57 HB2 0.02 0.12 -0.13 -0.04 2.09 2.06 1ryaA1 GLU 57 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 1ryaA1 GLU 57 HG2 0.04 0.13 -0.18 -0.04 2.34 2.29 1ryaA1 GLU 57 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1ryaA1 THR 58 H 0.02 0.13 0.15 -0.55 8.28 8.04 1ryaA1 THR 58 HA 0.03 0.19 0.54 -0.75 4.39 4.39 1ryaA1 THR 58 HB 0.02 -0.06 0.17 -0.04 4.32 4.41 1ryaA1 THR 58 HG23 0.01 0.07 0.06 -0.04 1.22 1.32 1ryaA1 LEU 59 H 0.04 0.21 0.18 -0.55 8.37 8.25 1ryaA1 LEU 59 HA 0.10 0.15 0.44 -0.75 4.35 4.29 1ryaA1 LEU 59 HB2 0.06 -0.03 0.11 -0.04 1.64 1.74 1ryaA1 LEU 59 HB3 0.13 0.06 0.03 -0.04 1.64 1.82 1ryaA1 LEU 59 HG 0.06 -0.03 0.10 -0.04 1.64 1.74 1ryaA1 LEU 59 HD13 0.09 0.02 0.01 -0.04 0.93 1.02 1ryaA1 LEU 59 HD23 0.13 0.03 -0.03 -0.04 0.89 0.97 1ryaA1 GLU 60 H 0.02 0.09 -0.12 -0.55 8.60 8.04 1ryaA1 GLU 60 HA -0.03 0.06 0.42 -0.75 4.29 3.99 1ryaA1 GLU 60 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1ryaA1 GLU 60 HB3 -0.02 0.05 0.02 -0.04 1.99 2.00 1ryaA1 GLU 60 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 1ryaA1 GLU 60 HG3 -0.05 0.01 0.05 -0.04 2.34 2.30 1ryaA1 ALA 61 H 0.03 0.05 -0.22 -0.55 8.40 7.72 1ryaA1 ALA 61 HA 0.04 0.08 0.48 -0.75 4.34 4.18 1ryaA1 ALA 61 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1ryaA1 ALA 62 H 0.07 0.60 -0.18 -0.55 8.40 8.35 1ryaA1 ALA 62 HA 0.07 0.02 0.46 -0.75 4.34 4.13 1ryaA1 ALA 62 HB3 0.09 0.03 0.03 -0.04 1.41 1.53 1ryaA1 PHE 63 H 0.20 0.51 -0.24 -0.55 8.34 8.26 1ryaA1 PHE 63 HA 0.13 0.03 0.32 -0.75 4.62 4.35 1ryaA1 PHE 63 HB2 -0.12 0.10 0.10 -0.04 3.15 3.19 1ryaA1 PHE 63 HB3 -0.10 -0.00 0.12 -0.04 3.06 3.03 1ryaA1 PHE 63 HD2 -0.38 0.12 -0.29 -0.04 7.28 6.70 1ryaA1 PHE 63 HE2 -0.48 0.01 -0.28 -0.04 7.38 6.60 1ryaA1 PHE 63 HZ -0.61 0.02 -0.23 -0.04 7.32 6.46 1ryaA1 GLU 64 H 0.14 0.34 -0.15 -0.55 8.60 8.39 1ryaA1 GLU 64 HA 0.05 0.18 0.55 -0.75 4.29 4.31 1ryaA1 GLU 64 HB2 0.04 0.06 0.16 -0.04 2.09 2.32 1ryaA1 GLU 64 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.90 1ryaA1 GLU 64 HG2 0.05 0.16 -0.13 -0.04 2.34 2.38 1ryaA1 GLU 64 HG3 0.05 0.05 0.12 -0.04 2.34 2.52 1ryaA1 ARG 65 H 0.05 0.55 -0.09 -0.55 8.46 8.41 1ryaA1 ARG 65 HA 0.01 0.02 0.36 -0.75 4.34 3.98 1ryaA1 ARG 65 HB2 0.03 -0.00 0.09 -0.04 1.90 1.97 1ryaA1 ARG 65 HB3 0.05 0.07 0.15 -0.04 1.80 2.02 1ryaA1 ARG 65 HG2 0.03 0.01 -0.26 -0.04 1.67 1.41 1ryaA1 ARG 65 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1ryaA1 ARG 65 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.13 1ryaA1 ARG 65 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.16 1ryaA1 LEU 66 H 0.06 0.70 -0.15 -0.55 8.37 8.44 1ryaA1 LEU 66 HA 0.10 0.00 0.36 -0.75 4.35 4.06 1ryaA1 LEU 66 HB2 0.23 0.13 0.06 -0.04 1.64 2.02 1ryaA1 LEU 66 HB3 0.28 -0.05 -0.09 -0.04 1.64 1.73 1ryaA1 LEU 66 HG 0.08 -0.02 -0.02 -0.04 1.64 1.63 1ryaA1 LEU 66 HD13 0.05 0.01 -0.21 -0.04 0.93 0.74 1ryaA1 LEU 66 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.77 1ryaA1 THR 67 H -0.15 0.65 -0.08 -0.55 8.28 8.15 1ryaA1 THR 67 HA -0.27 0.01 0.49 -0.75 4.39 3.87 1ryaA1 THR 67 HB -0.29 0.14 0.09 -0.04 4.32 4.22 1ryaA1 THR 67 HG23 -1.27 0.00 -0.03 -0.04 1.22 -0.11 1ryaA1 MET 68 H -0.04 0.49 -0.27 -0.55 8.47 8.10 1ryaA1 MET 68 HA -0.02 -0.08 -0.01 -0.75 4.52 3.66 1ryaA1 MET 68 HB2 -0.02 -0.04 0.00 -0.04 2.15 2.05 1ryaA1 MET 68 HB3 -0.00 0.15 0.10 -0.04 2.03 2.24 1ryaA1 MET 68 HG2 -0.01 -0.02 -0.09 -0.04 2.63 2.47 1ryaA1 MET 68 HG3 -0.00 0.02 -0.28 -0.04 2.56 2.25 1ryaA1 MET 68 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.02 1ryaA1 ALA 69 H 0.03 0.55 -0.12 -0.55 8.40 8.31 1ryaA1 ALA 69 HA 0.02 0.03 0.36 -0.75 4.34 4.00 1ryaA1 ALA 69 HB3 0.04 -0.01 0.06 -0.04 1.41 1.45 1ryaA1 GLU 70 H 0.10 0.59 -0.17 -0.55 8.60 8.57 1ryaA1 GLU 70 HA 0.15 0.06 0.58 -0.75 4.29 4.33 1ryaA1 GLU 70 HB2 0.27 0.11 0.03 -0.04 2.09 2.45 1ryaA1 GLU 70 HB3 0.24 -0.08 -0.03 -0.04 1.99 2.08 1ryaA1 GLU 70 HG2 0.15 -0.04 -0.06 -0.04 2.34 2.35 1ryaA1 GLU 70 HG3 0.23 -0.06 -0.15 -0.04 2.34 2.32 1ryaA1 LEU 71 H 0.04 0.48 -0.05 -0.55 8.37 8.30 1ryaA1 LEU 71 HA -0.01 0.15 0.83 -0.75 4.35 4.57 1ryaA1 LEU 71 HB2 -0.01 0.13 0.05 -0.04 1.64 1.78 1ryaA1 LEU 71 HB3 0.03 -0.10 0.05 -0.04 1.64 1.59 1ryaA1 LEU 71 HG 0.05 -0.01 -0.06 -0.04 1.64 1.57 1ryaA1 LEU 71 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1ryaA1 LEU 71 HD23 0.08 0.03 -0.17 -0.04 0.89 0.78 1ryaA1 GLY 72 H 0.02 0.33 -0.09 -0.55 8.43 8.14 1ryaA1 GLY 72 HA2 0.01 0.10 0.39 -0.51 4.01 3.99 1ryaA1 GLY 72 HA3 0.00 0.19 0.64 -0.51 4.01 4.33 1ryaA1 LEU 73 H -0.01 0.26 -0.34 -0.55 8.37 7.73 1ryaA1 LEU 73 HA -0.01 0.12 0.75 -0.75 4.35 4.45 1ryaA1 LEU 73 HB2 0.01 0.23 -0.14 -0.04 1.64 1.70 1ryaA1 LEU 73 HB3 0.00 -0.08 -0.11 -0.04 1.64 1.41 1ryaA1 LEU 73 HG -0.03 -0.02 -0.53 -0.04 1.64 1.02 1ryaA1 LEU 73 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1ryaA1 LEU 73 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.65 1ryaA1 ARG 74 H -0.02 0.17 0.04 -0.55 8.46 8.09 1ryaA1 ARG 74 HA -0.05 0.07 0.60 -0.75 4.34 4.20 1ryaA1 ARG 74 HB2 -0.02 0.00 0.07 -0.04 1.90 1.91 1ryaA1 ARG 74 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 1ryaA1 ARG 74 HG2 -0.01 -0.03 -0.25 -0.04 1.67 1.33 1ryaA1 ARG 74 HG3 -0.01 0.11 0.04 -0.04 1.67 1.77 1ryaA1 ARG 74 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.05 1ryaA1 ARG 74 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.13 1ryaA1 LEU 75 H -0.08 0.22 0.19 -0.55 8.37 8.15 1ryaA1 LEU 75 HA -0.05 0.19 0.80 -0.75 4.35 4.54 1ryaA1 LEU 75 HB2 -0.17 -0.03 -0.05 -0.04 1.64 1.35 1ryaA1 LEU 75 HB3 -0.13 0.06 -0.05 -0.04 1.64 1.48 1ryaA1 LEU 75 HG -0.11 0.03 -0.48 -0.04 1.64 1.04 1ryaA1 LEU 75 HD13 -0.32 -0.01 -0.16 -0.04 0.93 0.41 1ryaA1 LEU 75 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.73 1ryaA1 PRO 76 HA -0.03 0.14 0.66 -0.51 4.44 4.70 1ryaA1 PRO 76 HB2 -0.11 -0.10 0.04 -0.04 2.28 2.07 1ryaA1 PRO 76 HB3 -0.05 0.09 0.07 -0.04 2.02 2.08 1ryaA1 PRO 76 HG2 -0.11 -0.07 -0.01 -0.04 2.03 1.80 1ryaA1 PRO 76 HG3 -0.06 0.10 0.03 -0.04 2.03 2.06 1ryaA1 PRO 76 HD2 -0.08 0.13 0.19 -0.04 3.68 3.88 1ryaA1 PRO 76 HD3 -0.04 0.21 0.12 -0.04 3.65 3.90 1ryaA1 ILE 77 H -0.28 0.15 0.16 -0.55 8.25 7.73 1ryaA1 ILE 77 HA -2.28 0.13 0.26 -0.75 4.18 1.54 1ryaA1 ILE 77 HB -0.43 0.01 0.13 -0.04 1.89 1.56 1ryaA1 ILE 77 HG12 -0.34 0.06 -0.05 -0.04 1.49 1.12 1ryaA1 ILE 77 HG13 -1.24 0.05 0.03 -0.04 1.21 0.01 1ryaA1 ILE 77 HG23 -0.18 -0.01 -0.02 -0.04 0.93 0.69 1ryaA1 ILE 77 HD13 -0.08 0.01 -0.14 -0.04 0.88 0.63 1ryaA1 THR 78 H -0.23 -0.01 -0.28 -0.55 8.28 7.21 1ryaA1 THR 78 HA -0.11 0.13 0.43 -0.75 4.39 4.08 1ryaA1 THR 78 HB -0.06 0.06 0.04 -0.04 4.32 4.32 1ryaA1 THR 78 HG23 -0.07 -0.02 0.02 -0.04 1.22 1.12 1ryaA1 ALA 79 H -0.26 0.45 -0.42 -0.55 8.40 7.62 1ryaA1 ALA 79 HA -0.06 0.06 0.58 -0.75 4.34 4.16 1ryaA1 ALA 79 HB3 -0.17 -0.00 0.02 -0.04 1.41 1.22 1ryaA1 GLY 80 H -0.28 0.37 -0.30 -0.55 8.43 7.67 1ryaA1 GLY 80 HA2 0.38 0.19 0.56 -0.51 4.01 4.63 1ryaA1 GLY 80 HA3 0.26 -0.07 0.15 -0.51 4.01 3.85 1ryaA1 GLN 81 H 0.38 0.72 0.33 -0.55 8.47 9.36 1ryaA1 GLN 81 HA 0.24 0.08 0.85 -0.75 4.36 4.78 1ryaA1 GLN 81 HB2 0.16 0.01 0.10 -0.04 2.15 2.38 1ryaA1 GLN 81 HB3 0.18 0.02 0.27 -0.04 2.02 2.45 1ryaA1 GLN 81 HG2 0.15 0.13 -0.21 -0.04 2.40 2.44 1ryaA1 GLN 81 HG3 0.14 -0.02 0.04 -0.04 2.39 2.51 1ryaA1 GLN 81 HE21 0.08 -0.04 -0.00 -0.04 6.97 6.96 1ryaA1 GLN 81 HE22 0.10 0.00 0.01 -0.04 7.69 7.76 1ryaA1 PHE 82 H 0.35 0.13 0.11 -0.55 8.34 8.38 1ryaA1 PHE 82 HA -0.61 0.17 0.55 -0.75 4.62 3.98 1ryaA1 PHE 82 HB2 -0.01 -0.01 0.13 -0.04 3.15 3.22 1ryaA1 PHE 82 HB3 0.01 -0.01 0.16 -0.04 3.06 3.17 1ryaA1 PHE 82 HD2 -0.43 0.06 0.02 -0.04 7.28 6.88 1ryaA1 PHE 82 HE2 -0.07 0.01 0.00 -0.04 7.38 7.28 1ryaA1 PHE 82 HZ -0.04 0.04 -0.15 -0.04 7.32 7.13 1ryaA1 TYR 83 H -0.70 0.63 0.22 -0.55 8.29 7.89 1ryaA1 TYR 83 HA -0.26 0.15 0.76 -0.75 4.56 4.46 1ryaA1 TYR 83 HB2 -0.10 0.06 -0.24 -0.04 3.06 2.75 1ryaA1 TYR 83 HB3 -0.16 -0.11 -0.15 -0.04 2.98 2.52 1ryaA1 TYR 83 HD2 -0.12 -0.00 -0.01 -0.04 7.15 6.98 1ryaA1 TYR 83 HE2 -0.05 -0.00 0.02 -0.04 6.85 6.78 1ryaA1 GLY 84 H -1.96 0.03 -0.04 -0.55 8.43 5.92 1ryaA1 GLY 84 HA2 -0.49 0.15 0.33 -0.51 4.01 3.49 1ryaA1 GLY 84 HA3 -0.47 0.14 0.18 -0.51 4.01 3.36 1ryaA1 VAL 85 H -0.28 0.51 0.23 -0.55 8.24 8.15 1ryaA1 VAL 85 HA 0.14 0.29 1.10 -0.75 4.13 4.91 1ryaA1 VAL 85 HB -0.05 -0.01 0.23 -0.04 2.12 2.25 1ryaA1 VAL 85 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.91 1ryaA1 VAL 85 HG23 0.19 -0.00 -0.04 -0.04 0.95 1.06 1ryaA1 TRP 86 H 0.29 0.64 0.37 -0.55 7.97 8.72 1ryaA1 TRP 86 HA -0.05 0.21 0.80 -0.75 4.62 4.82 1ryaA1 TRP 86 HB2 -0.13 -0.06 -0.05 -0.04 3.23 2.94 1ryaA1 TRP 86 HB3 -0.11 -0.02 0.03 -0.04 3.23 3.09 1ryaA1 TRP 86 HD1 0.02 0.11 -0.26 -0.04 7.22 7.05 1ryaA1 TRP 86 HE1 -0.17 0.61 0.12 -0.04 10.20 10.72 1ryaA1 TRP 86 HE3 -0.07 -0.04 -0.05 -0.04 7.59 7.38 1ryaA1 TRP 86 HZ2 -0.37 0.02 -0.06 -0.04 7.44 6.99 1ryaA1 TRP 86 HZ3 -0.10 -0.01 -0.24 -0.04 7.13 6.74 1ryaA1 TRP 86 HH2 -0.07 0.03 -0.23 -0.04 7.19 6.88 1ryaA1 GLN 87 H 0.16 0.27 0.15 -0.55 8.47 8.50 1ryaA1 GLN 87 HA -0.09 0.30 1.08 -0.75 4.36 4.89 1ryaA1 GLN 87 HB2 0.18 -0.02 0.14 -0.04 2.15 2.40 1ryaA1 GLN 87 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1ryaA1 GLN 87 HG2 0.08 0.04 -0.13 -0.04 2.40 2.36 1ryaA1 GLN 87 HG3 0.05 -0.06 -0.37 -0.04 2.39 1.97 1ryaA1 GLN 87 HE21 0.05 -0.01 0.01 -0.04 6.97 6.98 1ryaA1 GLN 87 HE22 0.01 0.07 0.00 -0.04 7.69 7.73 1ryaA1 HIS 88 H -0.16 0.64 0.27 -0.55 8.41 8.61 1ryaA1 HIS 88 HA -0.13 0.15 0.96 -0.75 4.63 4.86 1ryaA1 HIS 88 HB2 0.06 -0.04 0.03 -0.04 3.26 3.27 1ryaA1 HIS 88 HB3 -0.23 -0.01 -0.09 -0.04 3.20 2.83 1ryaA1 HIS 88 HD2 0.04 0.18 -0.21 -0.04 6.97 6.94 1ryaA1 HIS 88 HE1 0.17 0.02 -0.20 -0.04 7.75 7.70 1ryaA1 PHE 89 H -0.05 0.22 0.18 -0.55 8.34 8.14 1ryaA1 PHE 89 HA 0.04 0.28 1.06 -0.75 4.62 5.26 1ryaA1 PHE 89 HB2 -0.06 -0.04 0.12 -0.04 3.15 3.13 1ryaA1 PHE 89 HB3 -0.04 0.05 -0.01 -0.04 3.06 3.02 1ryaA1 PHE 89 HD2 -0.09 0.03 -0.06 -0.04 7.28 7.12 1ryaA1 PHE 89 HE2 -0.57 0.03 -0.09 -0.04 7.38 6.71 1ryaA1 PHE 89 HZ -0.12 0.01 -0.07 -0.04 7.32 7.11 1ryaA1 TYR 90 H 0.24 0.81 0.41 -0.55 8.29 9.19 1ryaA1 TYR 90 HA 0.12 0.12 0.97 -0.75 4.56 5.02 1ryaA1 TYR 90 HB2 0.10 0.12 0.14 -0.04 3.06 3.39 1ryaA1 TYR 90 HB3 0.06 -0.17 0.10 -0.04 2.98 2.92 1ryaA1 TYR 90 HD2 0.14 0.03 -0.08 -0.04 7.15 7.20 1ryaA1 TYR 90 HE2 -0.36 -0.00 -0.14 -0.04 6.85 6.30 1ryaA1 ASP 91 H 0.19 0.12 0.20 -0.55 8.40 8.36 1ryaA1 ASP 91 HA 0.10 0.15 0.51 -0.75 4.63 4.64 1ryaA1 ASP 91 HB2 0.09 -0.04 0.13 -0.04 2.71 2.84 1ryaA1 ASP 91 HB3 0.05 0.05 0.10 -0.04 2.70 2.87 1ryaA1 ASP 92 H 0.12 -0.08 -0.18 -0.55 8.40 7.72 1ryaA1 ASP 92 HA -0.09 0.26 0.85 -0.75 4.63 4.90 1ryaA1 ASP 92 HB2 -0.10 0.22 0.33 -0.04 2.71 3.12 1ryaA1 ASP 92 HB3 -0.02 -0.00 -0.02 -0.04 2.70 2.61 1ryaA1 ASN 93 H -0.21 0.64 0.34 -0.55 8.53 8.75 1ryaA1 ASN 93 HA -0.04 0.15 0.66 -0.75 4.76 4.77 1ryaA1 ASN 93 HB2 -0.10 -0.08 -0.00 -0.04 2.88 2.65 1ryaA1 ASN 93 HB3 -0.25 0.32 -0.47 -0.04 2.79 2.35 1ryaA1 ASN 93 HD21 -1.28 -0.21 -0.24 -0.04 7.03 5.27 1ryaA1 ASN 93 HD22 -1.12 0.47 -0.17 -0.04 7.74 6.87 1ryaA1 PHE 94 H 0.22 0.20 0.05 -0.55 8.34 8.26 1ryaA1 PHE 94 HA -0.04 0.28 0.22 -0.75 4.62 4.32 1ryaA1 PHE 94 HB2 0.10 0.04 0.10 -0.04 3.15 3.35 1ryaA1 PHE 94 HB3 0.06 0.03 0.12 -0.04 3.06 3.23 1ryaA1 PHE 94 HD2 -0.09 0.02 -0.08 -0.04 7.28 7.09 1ryaA1 PHE 94 HE2 -0.07 0.02 -0.13 -0.04 7.38 7.15 1ryaA1 PHE 94 HZ 0.06 0.04 -0.06 -0.04 7.32 7.32 1ryaA1 SER 95 H -0.83 -0.02 -0.53 -0.55 8.46 6.53 1ryaA1 SER 95 HA -0.23 0.25 0.92 -0.75 4.49 4.67 1ryaA1 SER 95 HB2 -0.30 0.00 0.15 -0.04 3.95 3.76 1ryaA1 SER 95 HB3 -0.46 0.03 -0.09 -0.04 3.93 3.37 1ryaA1 GLY 96 H -0.33 0.53 0.05 -0.55 8.43 8.13 1ryaA1 GLY 96 HA2 -0.17 0.11 0.36 -0.51 4.01 3.79 1ryaA1 GLY 96 HA3 -0.27 0.05 0.49 -0.51 4.01 3.77 1ryaA1 THR 97 H -0.16 0.19 0.18 -0.55 8.28 7.93 1ryaA1 THR 97 HA -0.14 0.16 0.96 -0.75 4.39 4.61 1ryaA1 THR 97 HB -0.05 0.06 0.19 -0.04 4.32 4.48 1ryaA1 THR 97 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.01 1ryaA1 ASP 98 H -0.32 0.02 -0.07 -0.55 8.40 7.49 1ryaA1 ASP 98 HA -0.04 0.19 0.44 -0.75 4.63 4.47 1ryaA1 ASP 98 HB2 0.04 0.05 0.10 -0.04 2.71 2.86 1ryaA1 ASP 98 HB3 -0.05 -0.03 0.03 -0.04 2.70 2.61 1ryaA1 PHE 99 H -0.43 0.15 -0.13 -0.55 8.34 7.37 1ryaA1 PHE 99 HA -0.00 0.10 0.29 -0.75 4.62 4.25 1ryaA1 PHE 99 HB2 -0.01 0.08 0.11 -0.04 3.15 3.29 1ryaA1 PHE 99 HB3 -0.02 0.11 0.12 -0.04 3.06 3.23 1ryaA1 PHE 99 HD2 -0.04 0.23 -0.36 -0.04 7.28 7.07 1ryaA1 PHE 99 HE2 -0.07 -0.04 -0.13 -0.04 7.38 7.10 1ryaA1 PHE 99 HZ -0.13 -0.09 -0.06 -0.04 7.32 7.00 1ryaA1 THR 100 H 0.21 0.10 0.06 -0.55 8.28 8.11 1ryaA1 THR 100 HA 0.11 0.12 0.25 -0.75 4.39 4.11 1ryaA1 THR 100 HB 0.16 0.17 0.12 -0.04 4.32 4.73 1ryaA1 THR 100 HG23 0.09 -0.04 0.01 -0.04 1.22 1.24 1ryaA1 THR 101 H 0.20 0.43 0.29 -0.55 8.28 8.65 1ryaA1 THR 101 HA 0.10 0.24 0.88 -0.75 4.39 4.86 1ryaA1 THR 101 HB 0.27 -0.12 0.13 -0.04 4.32 4.56 1ryaA1 THR 101 HG23 -0.20 -0.01 -0.06 -0.04 1.22 0.92 1ryaA1 HIS 102 H 0.05 0.32 0.20 -0.55 8.41 8.43 1ryaA1 HIS 102 HA -0.05 0.22 0.99 -0.75 4.63 5.04 1ryaA1 HIS 102 HB2 0.19 0.01 -0.11 -0.04 3.26 3.32 1ryaA1 HIS 102 HB3 0.04 0.06 0.05 -0.04 3.20 3.30 1ryaA1 HIS 102 HD2 0.11 0.03 -0.11 -0.04 6.97 6.97 1ryaA1 HIS 102 HE1 0.00 -0.00 -0.11 -0.04 7.75 7.60 1ryaA1 TYR 103 H 0.18 0.71 0.34 -0.55 8.29 8.97 1ryaA1 TYR 103 HA -0.11 0.25 0.99 -0.75 4.56 4.93 1ryaA1 TYR 103 HB2 0.04 -0.08 0.01 -0.04 3.06 2.99 1ryaA1 TYR 103 HB3 -0.00 0.02 -0.26 -0.04 2.98 2.69 1ryaA1 TYR 103 HD2 0.17 0.03 -0.25 -0.04 7.15 7.06 1ryaA1 TYR 103 HE2 0.05 -0.03 -0.15 -0.04 6.85 6.67 1ryaA1 VAL 104 H -0.06 0.78 0.31 -0.55 8.24 8.73 1ryaA1 VAL 104 HA -0.01 0.26 0.94 -0.75 4.13 4.56 1ryaA1 VAL 104 HB -0.02 -0.00 0.21 -0.04 2.12 2.27 1ryaA1 VAL 104 HG13 0.04 0.00 -0.05 -0.04 0.97 0.93 1ryaA1 VAL 104 HG23 -0.08 -0.00 -0.02 -0.04 0.95 0.80 1ryaA1 VAL 105 H 0.05 0.73 0.23 -0.55 8.24 8.70 1ryaA1 VAL 105 HA 0.10 0.16 0.72 -0.75 4.13 4.35 1ryaA1 VAL 105 HB 0.01 -0.06 -0.10 -0.04 2.12 1.93 1ryaA1 VAL 105 HG13 0.12 -0.00 -0.43 -0.04 0.97 0.62 1ryaA1 VAL 105 HG23 -0.23 0.01 -0.40 -0.04 0.95 0.29 1ryaA1 LEU 106 H 0.20 0.74 0.39 -0.55 8.37 9.15 1ryaA1 LEU 106 HA 0.29 0.29 1.02 -0.75 4.35 5.19 1ryaA1 LEU 106 HB2 0.44 -0.05 0.23 -0.04 1.64 2.22 1ryaA1 LEU 106 HB3 0.42 0.01 0.07 -0.04 1.64 2.09 1ryaA1 LEU 106 HG 0.21 0.05 0.03 -0.04 1.64 1.89 1ryaA1 LEU 106 HD13 0.22 -0.03 -0.01 -0.04 0.93 1.07 1ryaA1 LEU 106 HD23 0.23 0.01 -0.10 -0.04 0.89 0.99 1ryaA1 GLY 107 H 0.13 0.66 0.12 -0.55 8.43 8.80 1ryaA1 GLY 107 HA2 0.02 0.09 0.65 -0.51 4.01 4.26 1ryaA1 GLY 107 HA3 0.01 0.12 0.23 -0.51 4.01 3.86 1ryaA1 PHE 108 H 0.26 0.62 0.36 -0.55 8.34 9.03 1ryaA1 PHE 108 HA 0.29 0.27 0.66 -0.75 4.62 5.08 1ryaA1 PHE 108 HB2 0.72 0.01 0.01 -0.04 3.15 3.85 1ryaA1 PHE 108 HB3 0.66 -0.04 -0.14 -0.04 3.06 3.50 1ryaA1 PHE 108 HD2 0.37 0.03 -0.38 -0.04 7.28 7.26 1ryaA1 PHE 108 HE2 0.27 -0.02 -0.10 -0.04 7.38 7.49 1ryaA1 PHE 108 HZ 0.20 -0.07 -0.06 -0.04 7.32 7.35 1ryaA1 ARG 109 H 0.26 0.63 0.28 -0.55 8.46 9.08 1ryaA1 ARG 109 HA -0.05 0.31 1.08 -0.75 4.34 4.93 1ryaA1 ARG 109 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 1ryaA1 ARG 109 HB3 -0.06 0.00 0.07 -0.04 1.80 1.78 1ryaA1 ARG 109 HG2 -0.49 0.00 -0.04 -0.04 1.67 1.10 1ryaA1 ARG 109 HG3 -0.42 0.02 -0.08 -0.04 1.67 1.15 1ryaA1 ARG 109 HD2 -1.58 0.03 -0.03 -0.04 3.22 1.60 1ryaA1 ARG 109 HD3 -0.33 -0.03 -0.02 -0.04 3.22 2.79 1ryaA1 PHE 110 H -0.21 0.58 0.38 -0.55 8.34 8.54 1ryaA1 PHE 110 HA 0.10 0.08 0.43 -0.75 4.62 4.48 1ryaA1 PHE 110 HB2 0.09 0.03 0.07 -0.04 3.15 3.31 1ryaA1 PHE 110 HB3 0.15 0.27 0.17 -0.04 3.06 3.60 1ryaA1 PHE 110 HD2 0.19 0.00 -0.52 -0.04 7.28 6.91 1ryaA1 PHE 110 HE2 0.03 0.00 -0.20 -0.04 7.38 7.16 1ryaA1 PHE 110 HZ -0.64 0.00 -0.16 -0.04 7.32 6.48 1ryaA1 ARG 111 H 0.23 0.23 0.21 -0.55 8.46 8.57 1ryaA1 ARG 111 HA 0.09 0.20 1.04 -0.75 4.34 4.92 1ryaA1 ARG 111 HB2 0.06 -0.03 0.02 -0.04 1.90 1.90 1ryaA1 ARG 111 HB3 0.08 -0.03 0.11 -0.04 1.80 1.92 1ryaA1 ARG 111 HG2 0.01 -0.07 -0.27 -0.04 1.67 1.30 1ryaA1 ARG 111 HG3 -0.02 0.18 -0.09 -0.04 1.67 1.70 1ryaA1 ARG 111 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.11 1ryaA1 ARG 111 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1ryaA1 VAL 112 H 0.07 0.72 0.36 -0.55 8.24 8.83 1ryaA1 VAL 112 HA 0.08 0.16 0.82 -0.75 4.13 4.44 1ryaA1 VAL 112 HB 0.11 0.01 0.01 -0.04 2.12 2.21 1ryaA1 VAL 112 HG13 0.30 0.01 -0.30 -0.04 0.97 0.94 1ryaA1 VAL 112 HG23 0.20 -0.01 -0.33 -0.04 0.95 0.77 1ryaA1 SER 113 H 0.00 0.20 0.12 -0.55 8.46 8.23 1ryaA1 SER 113 HA -0.12 0.08 0.83 -0.75 4.49 4.52 1ryaA1 SER 113 HB2 -0.04 0.09 0.09 -0.04 3.95 4.04 1ryaA1 SER 113 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 1ryaA1 GLU 114 H -0.24 0.12 0.14 -0.55 8.60 8.07 1ryaA1 GLU 114 HA -0.02 0.12 0.31 -0.75 4.29 3.95 1ryaA1 GLU 114 HB2 -0.19 -0.04 0.11 -0.04 2.09 1.93 1ryaA1 GLU 114 HB3 -0.06 0.10 0.00 -0.04 1.99 1.99 1ryaA1 GLU 114 HG2 -0.97 0.07 -0.00 -0.04 2.34 1.39 1ryaA1 GLU 114 HG3 -0.78 -0.12 0.10 -0.04 2.34 1.51 1ryaA1 GLU 115 H -0.06 -0.01 -0.23 -0.55 8.60 7.76 1ryaA1 GLU 115 HA -0.00 0.16 0.37 -0.75 4.29 4.06 1ryaA1 GLU 115 HB2 -0.03 -0.09 0.03 -0.04 2.09 1.96 1ryaA1 GLU 115 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 1ryaA1 GLU 115 HG2 -0.04 -0.09 0.01 -0.04 2.34 2.18 1ryaA1 GLU 115 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 1ryaA1 GLU 116 H -0.00 0.23 -0.43 -0.55 8.60 7.85 1ryaA1 GLU 116 HA 0.01 0.16 0.75 -0.75 4.29 4.45 1ryaA1 GLU 116 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1ryaA1 GLU 116 HB3 0.01 0.01 0.05 -0.04 1.99 2.02 1ryaA1 GLU 116 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.34 1ryaA1 GLU 116 HG3 -0.01 -0.11 -0.14 -0.04 2.34 2.04 1ryaA1 LEU 117 H 0.05 0.19 -0.18 -0.55 8.37 7.89 1ryaA1 LEU 117 HA 0.03 0.12 0.65 -0.75 4.35 4.40 1ryaA1 LEU 117 HB2 0.10 0.01 0.05 -0.04 1.64 1.77 1ryaA1 LEU 117 HB3 0.03 0.13 0.04 -0.04 1.64 1.81 1ryaA1 LEU 117 HG 0.15 -0.02 -0.07 -0.04 1.64 1.65 1ryaA1 LEU 117 HD13 0.26 -0.02 -0.08 -0.04 0.93 1.06 1ryaA1 LEU 117 HD23 0.10 -0.00 -0.18 -0.04 0.89 0.76 1ryaA1 LEU 118 H 0.00 0.47 0.08 -0.55 8.37 8.37 1ryaA1 LEU 118 HA 0.00 0.08 0.64 -0.75 4.35 4.32 1ryaA1 LEU 118 HB2 0.00 0.06 0.22 -0.04 1.64 1.88 1ryaA1 LEU 118 HB3 0.01 -0.06 0.07 -0.04 1.64 1.61 1ryaA1 LEU 118 HG 0.01 0.05 -0.48 -0.04 1.64 1.18 1ryaA1 LEU 118 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1ryaA1 LEU 118 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1ryaA1 LEU 119 H -0.06 0.09 -0.11 -0.55 8.37 7.75 1ryaA1 LEU 119 HA -0.16 0.14 0.07 -0.75 4.35 3.65 1ryaA1 LEU 119 HB2 -0.27 -0.07 0.07 -0.04 1.64 1.33 1ryaA1 LEU 119 HB3 -1.10 0.08 -0.05 -0.04 1.64 0.52 1ryaA1 LEU 119 HG -0.15 -0.03 -0.06 -0.04 1.64 1.36 1ryaA1 LEU 119 HD13 -0.39 -0.03 -0.07 -0.04 0.93 0.40 1ryaA1 LEU 119 HD23 -0.41 0.02 -0.01 -0.04 0.89 0.44 1ryaA1 PRO 120 HA 0.07 0.07 0.47 -0.51 4.44 4.55 1ryaA1 PRO 120 HB2 0.08 -0.21 0.10 -0.04 2.28 2.20 1ryaA1 PRO 120 HB3 0.05 0.08 0.09 -0.04 2.02 2.21 1ryaA1 PRO 120 HG2 0.19 -0.11 0.08 -0.04 2.03 2.14 1ryaA1 PRO 120 HG3 0.09 0.27 -0.05 -0.04 2.03 2.30 1ryaA1 PRO 120 HD2 0.03 0.17 0.12 -0.04 3.68 3.96 1ryaA1 PRO 120 HD3 0.01 0.15 -0.22 -0.04 3.65 3.54 1ryaA1 ASP 121 H 0.08 0.10 0.16 -0.55 8.40 8.19 1ryaA1 ASP 121 HA 0.14 0.47 1.01 -0.75 4.63 5.50 1ryaA1 ASP 121 HB2 0.05 0.04 0.18 -0.04 2.71 2.93 1ryaA1 ASP 121 HB3 0.09 0.02 -0.01 -0.04 2.70 2.77 1ryaA1 GLU 122 H 0.06 0.09 -0.09 -0.55 8.60 8.11 1ryaA1 GLU 122 HA -0.00 0.10 0.44 -0.75 4.29 4.07 1ryaA1 GLU 122 HB2 0.02 0.02 0.13 -0.04 2.09 2.21 1ryaA1 GLU 122 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1ryaA1 GLU 122 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1ryaA1 GLU 122 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1ryaA1 GLN 123 H -0.01 0.12 -0.07 -0.55 8.47 7.97 1ryaA1 GLN 123 HA -0.19 0.15 0.66 -0.75 4.36 4.23 1ryaA1 GLN 123 HB2 -0.23 0.07 0.02 -0.04 2.15 1.97 1ryaA1 GLN 123 HB3 -0.44 0.00 0.09 -0.04 2.02 1.63 1ryaA1 GLN 123 HG2 -0.08 0.02 -0.08 -0.04 2.40 2.21 1ryaA1 GLN 123 HG3 -0.03 -0.06 -0.07 -0.04 2.39 2.19 1ryaA1 GLN 123 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.89 1ryaA1 GLN 123 HE22 0.03 0.01 -0.07 -0.04 7.69 7.61 1ryaA1 HIS 124 H -0.05 0.20 -0.22 -0.55 8.41 7.80 1ryaA1 HIS 124 HA -0.24 0.32 0.81 -0.75 4.63 4.76 1ryaA1 HIS 124 HB2 -0.71 0.08 -0.02 -0.04 3.26 2.57 1ryaA1 HIS 124 HB3 -0.70 -0.05 0.05 -0.04 3.20 2.46 1ryaA1 HIS 124 HD2 -0.18 0.03 -0.65 -0.04 6.97 6.13 1ryaA1 HIS 124 HE1 0.09 -0.04 -0.03 -0.04 7.75 7.72 1ryaA1 ASP 125 H -0.22 0.48 0.22 -0.55 8.40 8.34 1ryaA1 ASP 125 HA -0.06 0.23 0.87 -0.75 4.63 4.92 1ryaA1 ASP 125 HB2 -0.06 -0.03 0.17 -0.04 2.71 2.74 1ryaA1 ASP 125 HB3 -0.09 0.03 -0.01 -0.04 2.70 2.60 1ryaA1 ASP 126 H -0.35 0.22 0.08 -0.55 8.40 7.80 1ryaA1 ASP 126 HA 0.04 0.12 0.44 -0.75 4.63 4.48 1ryaA1 ASP 126 HB2 -0.05 0.10 -0.23 -0.04 2.71 2.50 1ryaA1 ASP 126 HB3 -0.12 -0.07 -0.09 -0.04 2.70 2.37 1ryaA1 TYR 127 H 0.27 0.28 0.19 -0.55 8.29 8.47 1ryaA1 TYR 127 HA 0.20 0.30 1.05 -0.75 4.56 5.35 1ryaA1 TYR 127 HB2 0.03 -0.04 0.01 -0.04 3.06 3.01 1ryaA1 TYR 127 HB3 -0.15 0.01 -0.04 -0.04 2.98 2.76 1ryaA1 TYR 127 HD2 -0.10 -0.02 -0.21 -0.04 7.15 6.78 1ryaA1 TYR 127 HE2 -0.15 0.12 -0.15 -0.04 6.85 6.64 1ryaA1 ARG 128 H 0.12 0.74 0.39 -0.55 8.46 9.16 1ryaA1 ARG 128 HA 0.06 0.12 0.76 -0.75 4.34 4.53 1ryaA1 ARG 128 HB2 -0.41 0.00 -0.07 -0.04 1.90 1.39 1ryaA1 ARG 128 HB3 -0.17 -0.01 -0.09 -0.04 1.80 1.49 1ryaA1 ARG 128 HG2 -0.03 0.04 0.00 -0.04 1.67 1.64 1ryaA1 ARG 128 HG3 0.02 -0.03 -0.53 -0.04 1.67 1.09 1ryaA1 ARG 128 HD2 -1.27 -0.01 -0.15 -0.04 3.22 1.75 1ryaA1 ARG 128 HD3 -0.38 -0.02 -0.09 -0.04 3.22 2.69 1ryaA1 TRP 129 H 0.23 0.20 0.10 -0.55 7.97 7.96 1ryaA1 TRP 129 HA -0.01 0.35 0.71 -0.75 4.62 4.91 1ryaA1 TRP 129 HB2 -0.05 -0.01 0.11 -0.04 3.23 3.24 1ryaA1 TRP 129 HB3 -0.08 -0.08 -0.18 -0.04 3.23 2.86 1ryaA1 TRP 129 HD1 0.00 0.02 -0.08 -0.04 7.22 7.12 1ryaA1 TRP 129 HE1 -0.01 0.06 -0.11 -0.04 10.20 10.10 1ryaA1 TRP 129 HE3 -0.08 0.02 -0.42 -0.04 7.59 7.07 1ryaA1 TRP 129 HZ2 -0.04 0.06 -0.10 -0.04 7.44 7.31 1ryaA1 TRP 129 HZ3 -0.06 0.08 -0.51 -0.04 7.13 6.60 1ryaA1 TRP 129 HH2 -0.03 0.04 -0.23 -0.04 7.19 6.94 1ryaA1 LEU 130 H 0.06 0.72 0.26 -0.55 8.37 8.87 1ryaA1 LEU 130 HA -0.02 0.13 0.80 -0.75 4.35 4.51 1ryaA1 LEU 130 HB2 -0.10 0.07 0.00 -0.04 1.64 1.57 1ryaA1 LEU 130 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.43 1ryaA1 LEU 130 HG -0.19 0.02 -0.28 -0.04 1.64 1.16 1ryaA1 LEU 130 HD13 -0.32 0.01 -0.15 -0.04 0.93 0.43 1ryaA1 LEU 130 HD23 -0.22 0.02 -0.21 -0.04 0.89 0.44 1ryaA1 THR 131 H -0.02 0.12 0.18 -0.55 8.28 8.00 1ryaA1 THR 131 HA 0.05 0.25 0.69 -0.75 4.39 4.63 1ryaA1 THR 131 HB 0.02 0.01 0.18 -0.04 4.32 4.50 1ryaA1 THR 131 HG23 -0.01 0.06 0.06 -0.04 1.22 1.28 1ryaA1 SER 132 H 0.16 0.27 0.21 -0.55 8.46 8.55 1ryaA1 SER 132 HA -0.33 0.13 0.49 -0.75 4.49 4.03 1ryaA1 SER 132 HB2 0.14 0.09 0.16 -0.04 3.95 4.30 1ryaA1 SER 132 HB3 0.10 -0.06 0.17 -0.04 3.93 4.10 1ryaA1 ASP 133 H 0.01 0.09 -0.09 -0.55 8.40 7.86 1ryaA1 ASP 133 HA -0.01 0.13 0.35 -0.75 4.63 4.34 1ryaA1 ASP 133 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 1ryaA1 ASP 133 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 1ryaA1 ALA 134 H -0.04 -0.00 -0.28 -0.55 8.40 7.52 1ryaA1 ALA 134 HA -0.06 0.09 0.38 -0.75 4.34 4.00 1ryaA1 ALA 134 HB3 -0.08 0.00 0.06 -0.04 1.41 1.36 1ryaA1 LEU 135 H -0.13 0.57 -0.15 -0.55 8.37 8.11 1ryaA1 LEU 135 HA -0.14 0.02 0.39 -0.75 4.35 3.87 1ryaA1 LEU 135 HB2 -0.19 -0.02 -0.02 -0.04 1.64 1.37 1ryaA1 LEU 135 HB3 -0.21 -0.05 -0.02 -0.04 1.64 1.32 1ryaA1 LEU 135 HG -0.37 0.11 0.11 -0.04 1.64 1.45 1ryaA1 LEU 135 HD13 -0.35 0.01 -0.28 -0.04 0.93 0.26 1ryaA1 LEU 135 HD23 -0.95 0.00 -0.19 -0.04 0.89 -0.29 1ryaA1 LEU 136 H -0.10 0.48 -0.25 -0.55 8.37 7.95 1ryaA1 LEU 136 HA -0.04 0.05 0.38 -0.75 4.35 3.98 1ryaA1 LEU 136 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 1ryaA1 LEU 136 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.52 1ryaA1 LEU 136 HG -0.05 0.06 0.04 -0.04 1.64 1.64 1ryaA1 LEU 136 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 1ryaA1 LEU 136 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.79 1ryaA1 ALA 137 H -0.05 0.31 -0.36 -0.55 8.40 7.75 1ryaA1 ALA 137 HA -0.02 0.05 0.46 -0.75 4.34 4.08 1ryaA1 ALA 137 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1ryaA1 SER 138 H -0.05 0.35 -0.43 -0.55 8.46 7.78 1ryaA1 SER 138 HA -0.02 0.07 0.74 -0.75 4.49 4.53 1ryaA1 SER 138 HB2 -0.08 0.05 0.02 -0.04 3.95 3.89 1ryaA1 SER 138 HB3 -0.07 0.12 0.17 -0.04 3.93 4.11 1ryaA1 ASP 139 H 0.02 0.18 0.18 -0.55 8.40 8.23 1ryaA1 ASP 139 HA 0.05 0.23 0.54 -0.75 4.63 4.69 1ryaA1 ASP 139 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1ryaA1 ASP 139 HB3 0.06 -0.01 0.14 -0.04 2.70 2.85 1ryaA1 ASN 140 H 0.08 -0.01 -0.35 -0.55 8.53 7.69 1ryaA1 ASN 140 HA 0.15 0.19 0.81 -0.75 4.76 5.15 1ryaA1 ASN 140 HB2 0.16 -0.03 -0.01 -0.04 2.88 2.96 1ryaA1 ASN 140 HB3 0.40 0.01 0.09 -0.04 2.79 3.24 1ryaA1 ASN 140 HD21 0.06 0.00 -0.02 -0.04 7.03 7.03 1ryaA1 ASN 140 HD22 0.17 -0.00 -0.01 -0.04 7.74 7.86 1ryaA1 VAL 141 H 0.12 0.38 -0.23 -0.55 8.24 7.96 1ryaA1 VAL 141 HA 0.29 0.14 0.85 -0.75 4.13 4.66 1ryaA1 VAL 141 HB 0.00 0.30 0.19 -0.04 2.12 2.57 1ryaA1 VAL 141 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 1ryaA1 VAL 141 HG23 -0.04 -0.07 -0.01 -0.04 0.95 0.79 1ryaA1 HIS 142 H 0.24 0.55 0.17 -0.55 8.41 8.82 1ryaA1 HIS 142 HA -0.12 0.10 0.32 -0.75 4.63 4.18 1ryaA1 HIS 142 HB2 0.02 0.17 0.10 -0.04 3.26 3.51 1ryaA1 HIS 142 HB3 -0.22 -0.14 0.07 -0.04 3.20 2.87 1ryaA1 HIS 142 HD2 -1.61 0.09 0.04 -0.04 6.97 5.44 1ryaA1 HIS 142 HE1 -0.03 0.08 0.04 -0.04 7.75 7.80 1ryaA1 ALA 143 H -0.73 0.18 0.20 -0.55 8.40 7.50 1ryaA1 ALA 143 HA -0.14 0.13 0.40 -0.75 4.34 3.98 1ryaA1 ALA 143 HB3 -0.20 0.02 0.12 -0.04 1.41 1.31 1ryaA1 ASN 144 H 0.36 0.06 -0.26 -0.55 8.53 8.15 1ryaA1 ASN 144 HA -0.20 0.13 0.43 -0.75 4.76 4.36 1ryaA1 ASN 144 HB2 0.05 -0.01 -0.03 -0.04 2.88 2.85 1ryaA1 ASN 144 HB3 -1.18 0.04 -0.02 -0.04 2.79 1.60 1ryaA1 ASN 144 HD21 -0.27 0.04 0.03 -0.04 7.03 6.78 1ryaA1 ASN 144 HD22 -0.26 0.02 -0.06 -0.04 7.74 7.39 1ryaA1 SER 145 H -0.48 0.25 -0.28 -0.55 8.46 7.41 1ryaA1 SER 145 HA -0.35 0.15 0.81 -0.75 4.49 4.35 1ryaA1 SER 145 HB2 -0.48 0.16 0.10 -0.04 3.95 3.69 1ryaA1 SER 145 HB3 -0.18 0.01 -0.09 -0.04 3.93 3.63 1ryaA1 ARG 146 H -0.15 0.55 -0.08 -0.55 8.46 8.23 1ryaA1 ARG 146 HA 0.05 0.02 0.37 -0.75 4.34 4.03 1ryaA1 ARG 146 HB2 -0.07 0.04 0.07 -0.04 1.90 1.90 1ryaA1 ARG 146 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.66 1ryaA1 ARG 146 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.43 1ryaA1 ARG 146 HG3 -0.06 0.12 -0.25 -0.04 1.67 1.44 1ryaA1 ARG 146 HD2 -0.03 0.05 0.02 -0.04 3.22 3.22 1ryaA1 ARG 146 HD3 -0.02 0.26 -0.01 -0.04 3.22 3.41 1ryaA1 ALA 147 H -0.20 0.37 -0.42 -0.55 8.40 7.60 1ryaA1 ALA 147 HA -0.00 -0.04 0.23 -0.75 4.34 3.77 1ryaA1 ALA 147 HB3 -0.11 0.05 0.03 -0.04 1.41 1.34 1ryaA1 TYR 148 H -0.46 0.30 -0.48 -0.55 8.29 7.11 1ryaA1 TYR 148 HA -0.55 0.07 0.31 -0.75 4.56 3.64 1ryaA1 TYR 148 HB2 -0.58 0.13 -0.02 -0.04 3.06 2.56 1ryaA1 TYR 148 HB3 -0.69 -0.05 -0.00 -0.04 2.98 2.20 1ryaA1 TYR 148 HD2 -0.89 0.04 0.01 -0.04 7.15 6.28 1ryaA1 TYR 148 HE2 -1.11 -0.04 -0.09 -0.04 6.85 5.58 1ryaA1 PHE 149 H 0.12 0.55 -0.50 -0.55 8.34 7.96 1ryaA1 PHE 149 HA -0.01 0.13 0.70 -0.75 4.62 4.69 1ryaA1 PHE 149 HB2 -0.07 0.15 0.05 -0.04 3.15 3.24 1ryaA1 PHE 149 HB3 -0.07 -0.12 0.12 -0.04 3.06 2.95 1ryaA1 PHE 149 HD2 -0.22 0.08 -0.03 -0.04 7.28 7.06 1ryaA1 PHE 149 HE2 -1.19 0.00 -0.10 -0.04 7.38 6.05 1ryaA1 PHE 149 HZ -0.55 -0.04 -0.11 -0.04 7.32 6.58 1ryaA1 LEU 150 H 0.11 0.47 -0.22 -0.55 8.37 8.18 1ryaA1 LEU 150 HA 0.09 0.11 0.87 -0.75 4.35 4.65 1ryaA1 LEU 150 HB2 0.08 0.12 0.15 -0.04 1.64 1.96 1ryaA1 LEU 150 HB3 0.06 -0.19 0.01 -0.04 1.64 1.48 1ryaA1 LEU 150 HG 0.07 0.13 -0.21 -0.04 1.64 1.59 1ryaA1 LEU 150 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 1ryaA1 LEU 150 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 1ryaA1 ALA 151 H 0.07 0.21 0.12 -0.55 8.40 8.25 1ryaA1 ALA 151 HA 0.07 0.12 0.38 -0.75 4.34 4.15 1ryaA1 ALA 151 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 1ryaA1 GLU 152 H 0.04 0.06 -0.21 -0.55 8.60 7.94 1ryaA1 GLU 152 HA 0.02 0.08 0.36 -0.75 4.29 3.99 1ryaA1 GLU 152 HB2 0.02 -0.04 0.07 -0.04 2.09 2.11 1ryaA1 GLU 152 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1ryaA1 GLU 152 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 1ryaA1 GLU 152 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1ryaA1 LYS 153 H 0.07 0.13 -0.27 -0.55 8.42 7.80 1ryaA1 LYS 153 HA 0.05 0.11 0.64 -0.75 4.32 4.37 1ryaA1 LYS 153 HB2 0.19 0.29 0.15 -0.04 1.87 2.46 1ryaA1 LYS 153 HB3 0.27 -0.02 0.07 -0.04 1.79 2.07 1ryaA1 LYS 153 HG2 0.06 -0.14 -0.00 -0.04 1.46 1.34 1ryaA1 LYS 153 HG3 0.07 -0.03 0.04 -0.04 1.46 1.50 1ryaA1 LYS 153 HD2 0.09 0.03 0.03 -0.04 1.69 1.79 1ryaA1 LYS 153 HD3 0.05 0.03 -0.09 -0.04 1.68 1.63 1ryaA1 LYS 153 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.88 1ryaA1 LYS 153 HE3 0.03 0.00 -0.02 -0.04 2.99 2.95 1ryaA1 ARG 154 H 0.07 0.25 -0.26 -0.55 8.46 7.96 1ryaA1 ARG 154 HA -0.21 0.09 0.45 -0.75 4.34 3.91 1ryaA1 ARG 154 HB2 0.02 0.09 0.11 -0.04 1.90 2.08 1ryaA1 ARG 154 HB3 -0.07 -0.11 -0.02 -0.04 1.80 1.56 1ryaA1 ARG 154 HG2 0.12 0.00 -0.03 -0.04 1.67 1.72 1ryaA1 ARG 154 HG3 0.25 0.13 -0.10 -0.04 1.67 1.91 1ryaA1 ARG 154 HD2 0.08 -0.08 -0.06 -0.04 3.22 3.12 1ryaA1 ARG 154 HD3 0.08 -0.03 -0.05 -0.04 3.22 3.18 1ryaA1 THR 155 H -0.04 0.21 -0.32 -0.55 8.28 7.57 1ryaA1 THR 155 HA -0.08 -0.05 0.45 -0.75 4.39 3.96 1ryaA1 THR 155 HB -0.04 0.14 0.10 -0.04 4.32 4.49 1ryaA1 THR 155 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.08 1ryaA1 GLY 156 H -0.10 0.09 0.18 -0.55 8.43 8.06 1ryaA1 GLY 156 HA2 -0.09 -0.05 0.29 -0.51 4.01 3.65 1ryaA1 GLY 156 HA3 -0.09 0.06 0.36 -0.51 4.01 3.83 1ryaA1 VAL 157 H -0.28 0.41 -0.39 -0.55 8.24 7.43 1ryaA1 VAL 157 HA -0.40 0.17 0.68 -0.75 4.13 3.82 1ryaA1 VAL 157 HB -0.61 0.03 0.14 -0.04 2.12 1.63 1ryaA1 VAL 157 HG13 -1.17 0.06 -0.16 -0.04 0.97 -0.35 1ryaA1 VAL 157 HG23 -1.14 0.02 -0.03 -0.04 0.95 -0.24 1ryaA1 PRO 158 HA -0.09 0.02 0.50 -0.51 4.44 4.36 1ryaA1 PRO 158 HB2 -0.03 -0.05 0.13 -0.04 2.28 2.29 1ryaA1 PRO 158 HB3 -0.03 -0.00 0.11 -0.04 2.02 2.05 1ryaA1 PRO 158 HG2 -0.06 0.01 0.13 -0.04 2.03 2.07 1ryaA1 PRO 158 HG3 -0.07 0.05 0.12 -0.04 2.03 2.08 1ryaA1 PRO 158 HD2 -0.22 0.33 0.38 -0.04 3.68 4.12 1ryaA1 PRO 158 HD3 -0.17 0.34 0.41 -0.04 3.65 4.18 1ryaA1 GLY 159 H -0.04 0.18 0.17 -0.55 8.43 8.19 1ryaA1 GLY 159 HA2 0.10 -0.02 0.35 -0.51 4.01 3.93 1ryaA1 GLY 159 HA3 0.08 0.07 0.76 -0.51 4.01 4.41 1ryaA1 LEU 160 H -0.19 0.48 -0.30 -0.55 8.37 7.81 1ryaA1 LEU 160 HA -0.11 0.21 0.67 -0.75 4.35 4.36 1ryaA1 LEU 160 HB2 -0.27 0.18 0.07 -0.04 1.64 1.58 1ryaA1 LEU 160 HB3 -0.17 -0.03 0.03 -0.04 1.64 1.42 1ryaA1 LEU 160 HG -0.44 -0.08 -0.40 -0.04 1.64 0.68 1ryaA1 LEU 160 HD13 -0.47 0.04 -0.07 -0.04 0.93 0.39 1ryaA1 LEU 160 HD23 -0.38 0.02 -0.14 -0.04 0.89 0.35