============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 10 0.900 49.089 40.895 10.968 -99.200 -91.000 PHE 25 1.000 49.870 41.853 -1.193 -99.200 -91.000 TYR 55 0.840 45.709 33.394 -9.079 -99.200 -91.000 PHE 61 1.000 41.826 27.182 3.827 -99.200 -91.000 TYR 62 0.840 47.005 25.283 9.946 -99.200 -91.000 HIS 74 0.900 47.448 19.522 -2.063 -99.200 -91.000 HIS 79 0.900 36.970 34.044 -5.872 -99.200 -91.000 TYR 80 0.840 39.104 34.501 2.867 -99.200 -91.000 PHE 86 1.000 31.405 30.338 -1.097 -99.200 -91.000 TYR 94 0.840 44.329 15.811 0.313 -99.200 -91.000 TYR 109 0.840 35.719 26.183 5.183 -99.200 -91.000 PHE 119 1.000 30.056 21.954 -6.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r1aA1 VAL 28 HA 0.01 -0.12 0.05 -0.75 4.13 3.32 2r1aA1 THR 29 H 0.01 0.08 0.07 -0.55 8.28 7.89 2r1aA1 GLY 30 H 0.03 0.02 0.28 -0.55 8.43 8.21 2r1aA1 GLY 30 HA2 0.02 -0.00 0.32 -0.51 4.01 3.83 2r1aA1 GLY 30 HA3 0.01 0.26 0.85 -0.51 4.01 4.62 2r1aA1 ASP 31 H 0.02 0.55 0.22 -0.55 8.40 8.65 2r1aA1 ASP 31 HA 0.01 0.04 0.49 -0.75 4.63 4.41 2r1aA1 ASP 31 HB2 0.04 -0.06 0.19 -0.04 2.71 2.83 2r1aA1 ASP 31 HB3 0.02 0.18 0.13 -0.04 2.70 2.99 2r1aA1 THR 32 H 0.05 0.01 -0.12 -0.55 8.28 7.67 2r1aA1 THR 32 HA 0.09 0.10 0.26 -0.75 4.39 4.09 2r1aA1 THR 32 HB 0.08 0.07 0.07 -0.04 4.32 4.50 2r1aA1 THR 32 HG23 0.10 -0.02 0.03 -0.04 1.22 1.29 2r1aA1 ASP 33 H 0.03 0.24 -0.84 -0.55 8.40 7.27 2r1aA1 ASP 33 HA 0.03 0.11 0.74 -0.75 4.63 4.76 2r1aA1 ASP 33 HB2 0.02 0.17 0.08 -0.04 2.71 2.93 2r1aA1 ASP 33 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 2r1aA1 GLN 34 H 0.02 0.27 0.04 -0.55 8.47 8.25 2r1aA1 GLN 34 HA 0.02 -0.00 0.42 -0.75 4.36 4.04 2r1aA1 GLN 34 HB2 -0.00 0.06 0.08 -0.04 2.15 2.25 2r1aA1 GLN 34 HB3 -0.01 -0.03 0.15 -0.04 2.02 2.09 2r1aA1 GLN 34 HG2 0.00 0.07 0.16 -0.04 2.40 2.59 2r1aA1 GLN 34 HG3 -0.02 -0.12 0.09 -0.04 2.39 2.31 2r1aA1 GLN 34 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2r1aA1 GLN 34 HE22 0.01 0.12 -0.02 -0.04 7.69 7.76 2r1aA1 PRO 35 HA 0.04 0.09 0.54 -0.51 4.44 4.60 2r1aA1 PRO 35 HB2 0.24 -0.03 -0.05 -0.04 2.28 2.40 2r1aA1 PRO 35 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 2r1aA1 PRO 35 HG2 0.09 0.01 0.08 -0.04 2.03 2.16 2r1aA1 PRO 35 HG3 0.05 0.07 0.09 -0.04 2.03 2.20 2r1aA1 PRO 35 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 2r1aA1 PRO 35 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 2r1aA1 ILE 36 H 0.02 0.12 0.09 -0.55 8.25 7.93 2r1aA1 ILE 36 HA 0.01 0.28 0.83 -0.75 4.18 4.54 2r1aA1 ILE 36 HB -0.05 -0.06 0.19 -0.04 1.89 1.93 2r1aA1 ILE 36 HG12 -0.10 -0.06 -0.05 -0.04 1.49 1.24 2r1aA1 ILE 36 HG13 -0.04 0.13 -0.19 -0.04 1.21 1.06 2r1aA1 ILE 36 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.61 2r1aA1 ILE 36 HD13 -0.00 -0.03 0.01 -0.04 0.88 0.82 2r1aA1 HIS 37 H 0.17 0.28 -0.01 -0.55 8.41 8.31 2r1aA1 HIS 37 HA -0.06 0.07 0.40 -0.75 4.63 4.29 2r1aA1 HIS 37 HB2 -0.06 -0.03 0.11 -0.04 3.26 3.24 2r1aA1 HIS 37 HB3 -0.05 0.04 0.05 -0.04 3.20 3.19 2r1aA1 HIS 37 HD2 -0.03 -0.03 -0.38 -0.04 6.97 6.48 2r1aA1 HIS 37 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 2r1aA1 ILE 38 H -0.11 0.41 0.33 -0.55 8.25 8.33 2r1aA1 ILE 38 HA -0.22 0.04 0.72 -0.75 4.18 3.98 2r1aA1 ILE 38 HB -0.41 -0.02 0.02 -0.04 1.89 1.44 2r1aA1 ILE 38 HG12 -0.28 -0.05 -0.07 -0.04 1.49 1.05 2r1aA1 ILE 38 HG13 -0.17 0.26 0.05 -0.04 1.21 1.31 2r1aA1 ILE 38 HG23 -1.12 -0.02 -0.15 -0.04 0.93 -0.40 2r1aA1 ILE 38 HD13 -0.14 -0.02 -0.01 -0.04 0.88 0.67 2r1aA1 GLU 39 H -0.16 0.35 0.13 -0.55 8.60 8.37 2r1aA1 GLU 39 HA 0.01 0.02 0.47 -0.75 4.29 4.04 2r1aA1 GLU 39 HB2 0.01 -0.00 0.07 -0.04 2.09 2.13 2r1aA1 GLU 39 HB3 -0.01 0.07 -0.18 -0.04 1.99 1.83 2r1aA1 GLU 39 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 2r1aA1 GLU 39 HG3 -0.03 0.25 0.20 -0.04 2.34 2.71 2r1aA1 SER 40 H 0.10 0.15 0.02 -0.55 8.46 8.18 2r1aA1 SER 40 HA 0.05 0.25 0.63 -0.75 4.49 4.67 2r1aA1 SER 40 HB2 0.13 0.10 0.19 -0.04 3.95 4.33 2r1aA1 SER 40 HB3 0.16 -0.06 -0.22 -0.04 3.93 3.78 2r1aA1 ASP 41 H 0.07 0.45 0.36 -0.55 8.40 8.73 2r1aA1 ASP 41 HA 0.03 0.15 0.94 -0.75 4.63 5.00 2r1aA1 ASP 41 HB2 0.03 0.10 0.29 -0.04 2.71 3.09 2r1aA1 ASP 41 HB3 0.02 -0.10 0.07 -0.04 2.70 2.65 2r1aA1 GLN 42 H 0.05 0.28 0.35 -0.55 8.47 8.60 2r1aA1 GLN 42 HA 0.00 0.19 0.86 -0.75 4.36 4.65 2r1aA1 GLN 43 H -0.05 0.29 0.19 -0.55 8.47 8.36 2r1aA1 GLN 43 HA -0.23 0.20 0.61 -0.75 4.36 4.19 2r1aA1 GLN 43 HB2 -0.83 0.18 0.16 -0.04 2.15 1.62 2r1aA1 GLN 43 HB3 -0.15 -0.07 -0.22 -0.04 2.02 1.54 2r1aA1 GLN 43 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.24 2r1aA1 GLN 43 HG3 -0.09 -0.03 -0.03 -0.04 2.39 2.20 2r1aA1 GLN 43 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 2r1aA1 GLN 43 HE22 0.05 0.03 -0.08 -0.04 7.69 7.65 2r1aA1 SER 44 H -0.29 0.30 0.15 -0.55 8.46 8.07 2r1aA1 SER 44 HA -0.10 0.11 0.86 -0.75 4.49 4.60 2r1aA1 SER 44 HB2 -0.06 0.09 0.05 -0.04 3.95 3.98 2r1aA1 SER 44 HB3 -0.07 0.05 -0.11 -0.04 3.93 3.76 2r1aA1 LEU 45 H -0.10 0.10 0.08 -0.55 8.37 7.91 2r1aA1 LEU 45 HA -0.08 0.05 0.40 -0.75 4.35 3.97 2r1aA1 LEU 45 HB2 -0.06 -0.04 0.09 -0.04 1.64 1.58 2r1aA1 LEU 45 HB3 -0.04 0.01 -0.00 -0.04 1.64 1.57 2r1aA1 LEU 45 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 2r1aA1 LEU 45 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.85 2r1aA1 LEU 45 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.79 2r1aA1 ASP 46 H -0.02 0.16 0.02 -0.55 8.40 8.01 2r1aA1 ASP 46 HA -0.02 0.14 0.70 -0.75 4.63 4.69 2r1aA1 ASP 46 HB2 -0.02 0.18 -0.15 -0.04 2.71 2.68 2r1aA1 ASP 46 HB3 -0.01 -0.14 -0.03 -0.04 2.70 2.47 2r1aA1 MET 47 H -0.01 0.22 -0.16 -0.55 8.47 7.97 2r1aA1 MET 47 HA 0.00 0.19 0.47 -0.75 4.52 4.43 2r1aA1 MET 47 HB2 -0.00 0.09 -0.08 -0.04 2.15 2.11 2r1aA1 MET 47 HB3 -0.00 -0.03 0.06 -0.04 2.03 2.02 2r1aA1 MET 47 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 2r1aA1 MET 47 HG3 0.00 -0.02 0.11 -0.04 2.56 2.61 2r1aA1 MET 47 HE3 0.00 -0.01 0.03 -0.04 2.10 2.08 2r1aA1 ASN 50 HA 0.01 0.06 -0.01 -0.75 4.76 4.07 2r1aA1 ASN 50 HB2 0.01 -0.02 0.07 -0.04 2.88 2.91 2r1aA1 ASN 50 HB3 0.02 -0.03 0.05 -0.04 2.79 2.79 2r1aA1 VAL 51 H 0.01 0.16 0.05 -0.55 8.24 7.91 2r1aA1 VAL 51 HA 0.04 0.19 0.72 -0.75 4.13 4.32 2r1aA1 VAL 52 H 0.05 0.23 0.18 -0.55 8.24 8.16 2r1aA1 VAL 52 HA -0.10 0.30 0.89 -0.75 4.13 4.46 2r1aA1 VAL 52 HB 0.10 -0.07 0.05 -0.04 2.12 2.15 2r1aA1 VAL 52 HG13 -0.48 0.04 -0.18 -0.04 0.97 0.30 2r1aA1 VAL 52 HG23 0.01 0.00 -0.11 -0.04 0.95 0.82 2r1aA1 THR 53 H -0.18 0.22 0.17 -0.55 8.28 7.95 2r1aA1 THR 53 HA 0.04 0.27 0.98 -0.75 4.39 4.93 2r1aA1 THR 53 HB -0.09 -0.09 0.08 -0.04 4.32 4.18 2r1aA1 THR 53 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 2r1aA1 PHE 54 H 0.21 0.74 0.34 -0.55 8.34 9.07 2r1aA1 PHE 54 HA 0.01 0.25 0.75 -0.75 4.62 4.88 2r1aA1 PHE 54 HB2 0.03 -0.10 -0.00 -0.04 3.15 3.04 2r1aA1 PHE 54 HB3 0.01 -0.05 -0.05 -0.04 3.06 2.94 2r1aA1 PHE 54 HD2 0.01 0.03 -0.32 -0.04 7.28 6.95 2r1aA1 PHE 54 HE2 -0.00 -0.00 -0.18 -0.04 7.38 7.15 2r1aA1 PHE 54 HZ -0.01 0.01 -0.12 -0.04 7.32 7.16 2r1aA1 THR 55 H 0.14 0.32 0.34 -0.55 8.28 8.53 2r1aA1 THR 55 HA 0.09 0.25 1.05 -0.75 4.39 5.03 2r1aA1 THR 55 HB 0.03 -0.05 -0.01 -0.04 4.32 4.26 2r1aA1 THR 55 HG23 0.04 -0.01 0.12 -0.04 1.22 1.33 2r1aA1 GLY 56 H 0.05 0.40 0.30 -0.55 8.43 8.63 2r1aA1 GLY 56 HA2 0.03 -0.00 0.49 -0.51 4.01 4.03 2r1aA1 GLY 56 HA3 0.03 0.06 0.38 -0.51 4.01 3.98 2r1aA1 ASN 57 H 0.03 0.10 0.24 -0.55 8.53 8.35 2r1aA1 ASN 57 HA 0.02 0.07 0.38 -0.75 4.76 4.48 2r1aA1 ASN 57 HB2 0.02 -0.10 -0.17 -0.04 2.88 2.59 2r1aA1 ASN 57 HB3 0.02 0.15 0.10 -0.04 2.79 3.02 2r1aA1 ASN 57 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 2r1aA1 ASN 57 HD22 0.00 0.07 0.01 -0.04 7.74 7.78 2r1aA1 VAL 58 H 0.04 0.04 -0.13 -0.55 8.24 7.64 2r1aA1 VAL 58 HA 0.02 0.22 0.42 -0.75 4.13 4.03 2r1aA1 VAL 58 HB 0.03 -0.11 -0.24 -0.04 2.12 1.75 2r1aA1 VAL 58 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.66 2r1aA1 VAL 58 HG23 0.09 -0.03 -0.48 -0.04 0.95 0.49 2r1aA1 ILE 59 H -0.04 0.74 0.29 -0.55 8.25 8.69 2r1aA1 ILE 59 HA -0.05 0.19 0.86 -0.75 4.18 4.43 2r1aA1 ILE 59 HB -0.03 0.01 0.15 -0.04 1.89 1.97 2r1aA1 ILE 59 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.29 2r1aA1 ILE 59 HG13 -0.02 0.05 -0.65 -0.04 1.21 0.55 2r1aA1 ILE 59 HG23 -0.06 -0.02 -0.23 -0.04 0.93 0.59 2r1aA1 ILE 59 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.73 2r1aA1 VAL 60 H -0.08 0.54 0.11 -0.55 8.24 8.26 2r1aA1 VAL 60 HA -0.12 0.25 1.03 -0.75 4.13 4.52 2r1aA1 VAL 60 HB -0.22 -0.09 -0.02 -0.04 2.12 1.74 2r1aA1 VAL 60 HG13 -0.11 -0.03 -0.01 -0.04 0.97 0.79 2r1aA1 VAL 60 HG23 -0.18 -0.01 -0.30 -0.04 0.95 0.43 2r1aA1 THR 61 H -0.06 0.51 0.03 -0.55 8.28 8.22 2r1aA1 THR 61 HA -0.08 0.24 0.79 -0.75 4.39 4.58 2r1aA1 THR 61 HB -0.08 0.08 0.02 -0.04 4.32 4.30 2r1aA1 THR 61 HG23 -0.07 0.01 -0.20 -0.04 1.22 0.91 2r1aA1 GLN 62 H -0.06 0.44 -0.08 -0.55 8.47 8.22 2r1aA1 GLN 62 HA -0.04 0.17 0.31 -0.75 4.36 4.05 2r1aA1 GLN 62 HB2 -0.06 0.07 -0.05 -0.04 2.15 2.07 2r1aA1 GLN 62 HB3 -0.02 -0.14 0.03 -0.04 2.02 1.85 2r1aA1 GLN 62 HG2 0.00 0.03 -0.20 -0.04 2.40 2.20 2r1aA1 GLN 62 HG3 -0.00 0.18 -0.33 -0.04 2.39 2.19 2r1aA1 GLN 62 HE21 0.06 -0.07 -0.06 -0.04 6.97 6.86 2r1aA1 GLN 62 HE22 0.03 0.61 -0.20 -0.04 7.69 8.09 2r1aA1 GLY 63 H -0.08 0.20 0.07 -0.55 8.43 8.08 2r1aA1 GLY 63 HA2 -0.05 0.04 0.41 -0.51 4.01 3.91 2r1aA1 GLY 63 HA3 -0.02 0.03 0.66 -0.51 4.01 4.17 2r1aA1 THR 64 H -0.01 0.16 0.33 -0.55 8.28 8.22 2r1aA1 THR 64 HA 0.01 0.22 0.82 -0.75 4.39 4.69 2r1aA1 THR 64 HB 0.09 -0.16 0.15 -0.04 4.32 4.37 2r1aA1 THR 64 HG23 0.02 0.00 -0.09 -0.04 1.22 1.11 2r1aA1 ILE 65 H -0.03 0.26 0.13 -0.55 8.25 8.07 2r1aA1 ILE 65 HA -0.15 0.31 0.73 -0.75 4.18 4.32 2r1aA1 ILE 65 HB -0.05 -0.07 0.06 -0.04 1.89 1.79 2r1aA1 ILE 65 HG12 -0.05 0.01 0.07 -0.04 1.49 1.48 2r1aA1 ILE 65 HG13 -0.02 -0.08 0.19 -0.04 1.21 1.26 2r1aA1 ILE 65 HG23 -0.18 0.01 -0.05 -0.04 0.93 0.67 2r1aA1 ILE 65 HD13 0.12 0.00 -0.03 -0.04 0.88 0.93 2r1aA1 LYS 66 H -0.21 0.40 0.09 -0.55 8.42 8.14 2r1aA1 LYS 66 HA -0.10 0.20 0.58 -0.75 4.32 4.25 2r1aA1 LYS 66 HB2 -0.12 0.07 -0.39 -0.04 1.87 1.39 2r1aA1 LYS 66 HB3 -0.13 -0.06 0.03 -0.04 1.79 1.59 2r1aA1 LYS 66 HG2 -0.10 -0.01 -0.26 -0.04 1.46 1.05 2r1aA1 LYS 66 HG3 -0.11 0.02 -0.16 -0.04 1.46 1.18 2r1aA1 ILE 67 H -0.11 0.40 0.08 -0.55 8.25 8.07 2r1aA1 ILE 67 HA -0.03 0.25 0.80 -0.75 4.18 4.44 2r1aA1 ILE 67 HB -0.05 -0.05 0.13 -0.04 1.89 1.88 2r1aA1 ILE 67 HG12 0.13 0.00 -0.03 -0.04 1.49 1.56 2r1aA1 ILE 67 HG13 -0.10 -0.07 -0.01 -0.04 1.21 0.99 2r1aA1 ILE 67 HG23 0.05 -0.00 -0.22 -0.04 0.93 0.72 2r1aA1 ILE 67 HD13 0.12 -0.00 -0.10 -0.04 0.88 0.85 2r1aA1 ASN 68 H 0.00 0.47 0.25 -0.55 8.53 8.70 2r1aA1 ASN 68 HA -0.02 0.24 0.99 -0.75 4.76 5.22 2r1aA1 ASN 68 HB2 0.01 -0.06 0.15 -0.04 2.88 2.93 2r1aA1 ASN 68 HB3 0.00 0.01 0.04 -0.04 2.79 2.80 2r1aA1 ASN 68 HD21 -0.05 -0.02 -0.08 -0.04 7.03 6.84 2r1aA1 ASN 68 HD22 -0.02 -0.04 -0.03 -0.04 7.74 7.61 2r1aA1 ALA 69 H 0.01 0.61 0.22 -0.55 8.40 8.69 2r1aA1 ALA 69 HA 0.04 0.15 0.61 -0.75 4.34 4.39 2r1aA1 ALA 69 HB3 0.04 0.01 -0.11 -0.04 1.41 1.32 2r1aA1 ASP 70 H 0.09 0.64 0.38 -0.55 8.40 8.96 2r1aA1 ASP 70 HA 0.05 0.05 1.09 -0.75 4.63 5.07 2r1aA1 ASP 70 HB2 0.08 0.14 0.21 -0.04 2.71 3.10 2r1aA1 ASP 70 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 2r1aA1 LYS 71 H 0.15 0.06 0.17 -0.55 8.42 8.24 2r1aA1 LYS 71 HA 0.13 0.31 0.89 -0.75 4.32 4.90 2r1aA1 VAL 72 H 0.16 0.08 -0.01 -0.55 8.24 7.91 2r1aA1 VAL 72 HA 0.13 0.20 0.64 -0.75 4.13 4.35 2r1aA1 VAL 72 HB 0.06 -0.05 -0.02 -0.04 2.12 2.07 2r1aA1 VAL 72 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 2r1aA1 VAL 72 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.73 2r1aA1 VAL 73 H 0.16 0.57 0.40 -0.55 8.24 8.83 2r1aA1 VAL 73 HA 0.24 0.30 0.88 -0.75 4.13 4.80 2r1aA1 VAL 73 HB 0.17 -0.01 0.02 -0.04 2.12 2.26 2r1aA1 VAL 73 HG13 0.31 -0.00 0.08 -0.04 0.97 1.31 2r1aA1 VAL 73 HG23 0.11 0.01 -0.12 -0.04 0.95 0.91 2r1aA1 VAL 74 H 0.20 0.39 0.29 -0.55 8.24 8.57 2r1aA1 VAL 74 HA 0.09 0.34 1.01 -0.75 4.13 4.82 2r1aA1 VAL 74 HB 0.07 -0.03 0.10 -0.04 2.12 2.23 2r1aA1 VAL 74 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 2r1aA1 VAL 74 HG23 0.13 0.02 -0.01 -0.04 0.95 1.05 2r1aA1 THR 75 H 0.07 0.10 0.33 -0.55 8.28 8.23 2r1aA1 THR 75 HA 0.06 0.17 0.68 -0.75 4.39 4.54 2r1aA1 THR 75 HB 0.06 -0.04 0.08 -0.04 4.32 4.37 2r1aA1 THR 75 HG23 0.09 0.01 -0.19 -0.04 1.22 1.08 2r1aA1 ARG 76 H 0.04 0.15 0.03 -0.55 8.46 8.13 2r1aA1 ARG 76 HA 0.04 0.20 0.58 -0.75 4.34 4.40 2r1aA1 ARG 76 HB2 0.03 0.03 -0.26 -0.04 1.90 1.66 2r1aA1 ARG 76 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 2r1aA1 ARG 76 HG2 0.02 -0.02 0.14 -0.04 1.67 1.77 2r1aA1 ARG 76 HG3 0.03 0.05 -0.66 -0.04 1.67 1.05 2r1aA1 ARG 76 HD2 0.03 0.03 -0.09 -0.04 3.22 3.14 2r1aA1 ARG 76 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 2r1aA1 PRO 77 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2r1aA1 PRO 77 HB3 0.03 0.01 -0.02 -0.04 2.02 1.99 2r1aA1 PRO 77 HG2 0.03 0.12 -0.03 -0.04 2.03 2.11 2r1aA1 PRO 77 HG3 0.04 0.00 -0.03 -0.04 2.03 2.00 2r1aA1 PRO 77 HD2 0.04 0.30 -0.02 -0.04 3.68 3.96 2r1aA1 PRO 77 HD3 0.05 0.04 -0.10 -0.04 3.65 3.59 2r1aA1 LYS 83 HA 0.03 -0.07 0.21 -0.75 4.32 3.74 2r1aA1 GLU 84 H 0.03 0.18 0.13 -0.55 8.60 8.40 2r1aA1 GLU 84 HA 0.04 0.33 0.57 -0.75 4.29 4.48 2r1aA1 VAL 85 H 0.05 0.25 0.34 -0.55 8.24 8.33 2r1aA1 VAL 85 HA 0.06 0.20 1.22 -0.75 4.13 4.86 2r1aA1 VAL 85 HB 0.09 -0.06 0.14 -0.04 2.12 2.26 2r1aA1 VAL 85 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 2r1aA1 VAL 85 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 2r1aA1 ILE 86 H 0.04 0.45 0.37 -0.55 8.25 8.55 2r1aA1 ILE 86 HA 0.03 0.17 0.76 -0.75 4.18 4.38 2r1aA1 ILE 86 HB -0.14 -0.01 0.14 -0.04 1.89 1.83 2r1aA1 ILE 86 HG12 -0.11 -0.00 -0.08 -0.04 1.49 1.26 2r1aA1 ILE 86 HG13 -0.11 -0.06 -0.03 -0.04 1.21 0.96 2r1aA1 ILE 86 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2r1aA1 ILE 86 HD13 -0.46 0.00 -0.07 -0.04 0.88 0.31 2r1aA1 ASP 87 H 0.07 0.55 0.37 -0.55 8.40 8.84 2r1aA1 ASP 87 HA 0.01 0.31 0.86 -0.75 4.63 5.06 2r1aA1 ASP 87 HB2 0.14 0.07 0.16 -0.04 2.71 3.03 2r1aA1 ASP 87 HB3 -0.11 -0.05 -0.02 -0.04 2.70 2.47 2r1aA1 GLY 88 H -0.18 0.23 0.19 -0.55 8.43 8.13 2r1aA1 GLY 88 HA2 -0.05 0.15 0.78 -0.51 4.01 4.38 2r1aA1 GLY 88 HA3 -0.07 0.06 0.21 -0.51 4.01 3.69 2r1aA1 TYR 89 H 0.12 -0.02 0.14 -0.55 8.29 7.98 2r1aA1 TYR 89 HA 0.06 0.37 0.78 -0.75 4.56 5.02 2r1aA1 TYR 89 HB2 0.04 -0.03 0.01 -0.04 3.06 3.04 2r1aA1 TYR 89 HB3 0.04 -0.03 0.04 -0.04 2.98 2.98 2r1aA1 TYR 89 HD2 0.05 0.16 -0.05 -0.04 7.15 7.27 2r1aA1 TYR 89 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 2r1aA1 GLY 90 H 0.17 0.23 0.16 -0.55 8.43 8.44 2r1aA1 GLY 90 HA2 0.09 -0.02 0.34 -0.51 4.01 3.91 2r1aA1 GLY 90 HA3 0.08 0.12 0.53 -0.51 4.01 4.24 2r1aA1 LYS 91 H 0.05 0.18 0.03 -0.55 8.42 8.12 2r1aA1 LYS 91 HA 0.05 0.22 0.96 -0.75 4.32 4.79 2r1aA1 PRO 92 HA 0.06 0.30 0.26 -0.51 4.44 4.54 2r1aA1 PRO 92 HB2 0.08 0.02 -0.15 -0.04 2.28 2.19 2r1aA1 PRO 92 HB3 0.02 0.05 -0.04 -0.04 2.02 2.01 2r1aA1 PRO 92 HG2 -0.13 0.03 0.01 -0.04 2.03 1.89 2r1aA1 PRO 92 HG3 -0.18 0.03 -0.02 -0.04 2.03 1.81 2r1aA1 PRO 92 HD2 -0.02 0.05 0.31 -0.04 3.68 3.98 2r1aA1 PRO 92 HD3 -0.03 0.15 0.21 -0.04 3.65 3.93 2r1aA1 ALA 93 H 0.09 0.86 0.24 -0.55 8.40 9.05 2r1aA1 ALA 93 HA 0.06 0.11 0.88 -0.75 4.34 4.64 2r1aA1 ALA 93 HB3 0.06 -0.01 -0.08 -0.04 1.41 1.35 2r1aA1 THR 94 H 0.07 0.25 0.20 -0.55 8.28 8.24 2r1aA1 THR 94 HA 0.16 0.08 0.34 -0.75 4.39 4.21 2r1aA1 THR 94 HB 0.11 0.06 0.09 -0.04 4.32 4.53 2r1aA1 THR 94 HG23 0.07 0.01 0.03 -0.04 1.22 1.30 2r1aA1 PHE 95 H 0.20 0.22 0.01 -0.55 8.34 8.22 2r1aA1 PHE 95 HA 0.01 0.11 0.80 -0.75 4.62 4.79 2r1aA1 PHE 95 HB2 -0.04 0.01 -0.14 -0.04 3.15 2.94 2r1aA1 PHE 95 HB3 -0.07 -0.06 -0.10 -0.04 3.06 2.79 2r1aA1 PHE 95 HD2 -0.10 0.07 -0.33 -0.04 7.28 6.88 2r1aA1 PHE 95 HE2 -0.21 -0.01 -0.19 -0.04 7.38 6.93 2r1aA1 PHE 95 HZ -0.43 -0.04 -0.15 -0.04 7.32 6.66 2r1aA1 TYR 96 H -0.59 0.14 0.02 -0.55 8.29 7.31 2r1aA1 TYR 96 HA -0.15 0.53 0.85 -0.75 4.56 5.04 2r1aA1 TYR 96 HB2 -0.11 0.02 -0.10 -0.04 3.06 2.83 2r1aA1 TYR 96 HB3 -0.19 -0.01 0.04 -0.04 2.98 2.77 2r1aA1 TYR 96 HD2 -0.10 0.09 -0.16 -0.04 7.15 6.95 2r1aA1 TYR 96 HE2 -0.05 -0.01 -0.06 -0.04 6.85 6.69 2r1aA1 GLN 97 H -0.89 0.30 0.16 -0.55 8.47 7.49 2r1aA1 GLN 97 HA -0.18 0.10 0.39 -0.75 4.36 3.92 2r1aA1 GLN 97 HB2 -0.28 0.04 -0.03 -0.04 2.15 1.84 2r1aA1 GLN 97 HB3 -0.07 -0.01 -0.18 -0.04 2.02 1.72 2r1aA1 GLN 97 HG2 0.04 -0.06 -0.18 -0.04 2.40 2.16 2r1aA1 GLN 97 HG3 -0.06 0.01 -0.62 -0.04 2.39 1.69 2r1aA1 GLN 97 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 2r1aA1 GLN 97 HE22 -0.05 -0.04 -0.05 -0.04 7.69 7.50 2r1aA1 MET 98 H -0.07 0.20 0.00 -0.55 8.47 8.06 2r1aA1 MET 98 HA -0.19 0.00 0.69 -0.75 4.52 4.27 2r1aA1 MET 98 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 2r1aA1 MET 98 HB3 0.02 0.01 0.13 -0.04 2.03 2.15 2r1aA1 MET 98 HG2 0.02 -0.04 -0.07 -0.04 2.63 2.49 2r1aA1 MET 98 HG3 -0.01 0.25 -0.42 -0.04 2.56 2.35 2r1aA1 MET 98 HE3 -0.05 -0.02 -0.25 -0.04 2.10 1.74 2r1aA1 GLN 99 H -0.07 0.24 -0.04 -0.55 8.47 8.04 2r1aA1 GLN 99 HA -0.00 0.13 0.53 -0.75 4.36 4.25 2r1aA1 GLN 99 HB2 -0.03 0.27 0.10 -0.04 2.15 2.45 2r1aA1 GLN 99 HB3 -0.01 -0.24 0.11 -0.04 2.02 1.84 2r1aA1 GLN 99 HG2 -0.03 0.17 -0.02 -0.04 2.40 2.48 2r1aA1 GLN 99 HG3 -0.00 -0.02 0.01 -0.04 2.39 2.33 2r1aA1 GLN 99 HE21 0.12 -0.03 -0.19 -0.04 6.97 6.83 2r1aA1 GLN 99 HE22 0.01 0.11 -0.24 -0.04 7.69 7.53 2r1aA1 ASP 100 H 0.00 0.16 0.16 -0.55 8.40 8.18 2r1aA1 ASP 100 HA -0.00 0.13 0.47 -0.75 4.63 4.48 2r1aA1 ASP 100 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 2r1aA1 ASP 100 HB3 -0.00 0.05 0.10 -0.04 2.70 2.81 2r1aA1 ASN 101 H -0.01 0.04 -0.26 -0.55 8.53 7.75 2r1aA1 ASN 101 HA -0.00 0.22 0.58 -0.75 4.76 4.80 2r1aA1 ASN 101 HB2 -0.01 0.05 0.17 -0.04 2.88 3.05 2r1aA1 ASN 101 HB3 -0.01 -0.00 0.04 -0.04 2.79 2.78 2r1aA1 ASN 101 HD21 -0.01 0.09 0.00 -0.04 7.03 7.07 2r1aA1 ASN 101 HD22 -0.01 0.04 0.01 -0.04 7.74 7.73 2r1aA1 GLY 102 H -0.01 0.35 -0.56 -0.55 8.43 7.67 2r1aA1 GLY 102 HA2 -0.00 0.05 0.23 -0.51 4.01 3.78 2r1aA1 GLY 102 HA3 -0.00 0.12 0.45 -0.51 4.01 4.06 2r1aA1 LYS 103 H -0.01 -0.04 -0.55 -0.55 8.42 7.27 2r1aA1 LYS 103 HA -0.01 0.19 0.72 -0.75 4.32 4.47 2r1aA1 PRO 104 HA -0.21 0.02 0.44 -0.51 4.44 4.19 2r1aA1 PRO 104 HB2 -0.06 -0.02 -0.09 -0.04 2.28 2.08 2r1aA1 PRO 104 HB3 -0.17 0.01 0.03 -0.04 2.02 1.85 2r1aA1 PRO 104 HG2 0.04 0.00 0.07 -0.04 2.03 2.10 2r1aA1 PRO 104 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 2r1aA1 PRO 104 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2r1aA1 PRO 104 HD3 -0.01 0.39 0.45 -0.04 3.65 4.44 2r1aA1 VAL 105 H -0.44 0.30 0.23 -0.55 8.24 7.78 2r1aA1 VAL 105 HA -0.10 0.21 1.03 -0.75 4.13 4.51 2r1aA1 VAL 105 HB -0.06 -0.09 0.16 -0.04 2.12 2.09 2r1aA1 VAL 105 HG13 0.01 0.06 -0.11 -0.04 0.97 0.89 2r1aA1 VAL 105 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2r1aA1 GLU 106 H -0.09 0.22 0.07 -0.55 8.60 8.25 2r1aA1 GLU 106 HA 0.04 0.25 0.88 -0.75 4.29 4.70 2r1aA1 GLU 106 HB2 -0.13 -0.07 0.11 -0.04 2.09 1.96 2r1aA1 GLU 106 HB3 0.02 -0.02 0.25 -0.04 1.99 2.20 2r1aA1 GLU 106 HG2 -0.02 -0.00 -0.07 -0.04 2.34 2.20 2r1aA1 GLU 106 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 2r1aA1 GLY 107 H -0.00 0.26 0.34 -0.55 8.43 8.49 2r1aA1 GLY 107 HA2 -0.34 0.29 0.47 -0.51 4.01 3.92 2r1aA1 GLY 107 HA3 -0.06 0.04 0.51 -0.51 4.01 3.99 2r1aA1 HIS 108 H -0.20 0.04 0.07 -0.55 8.41 7.77 2r1aA1 HIS 108 HA 0.06 0.25 0.17 -0.75 4.63 4.36 2r1aA1 HIS 108 HB2 0.07 -0.04 -0.08 -0.04 3.26 3.18 2r1aA1 HIS 108 HB3 0.07 0.18 0.37 -0.04 3.20 3.78 2r1aA1 HIS 108 HD2 0.11 0.07 -0.10 -0.04 6.97 7.01 2r1aA1 HIS 108 HE1 0.16 -0.01 -0.04 -0.04 7.75 7.82 2r1aA1 ALA 109 H 0.13 0.51 0.21 -0.55 8.40 8.71 2r1aA1 ALA 109 HA 0.13 0.32 0.52 -0.75 4.34 4.56 2r1aA1 ALA 109 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 2r1aA1 SER 110 H 0.07 0.52 0.38 -0.55 8.46 8.89 2r1aA1 SER 110 HA 0.09 0.19 0.84 -0.75 4.49 4.86 2r1aA1 GLN 111 H 0.07 0.07 0.23 -0.55 8.47 8.29 2r1aA1 GLN 111 HA -0.17 0.29 0.57 -0.75 4.36 4.30 2r1aA1 MET 112 H -0.19 0.17 0.15 -0.55 8.47 8.05 2r1aA1 MET 112 HA 0.01 0.24 0.71 -0.75 4.52 4.73 2r1aA1 MET 112 HB2 -0.02 -0.25 0.19 -0.04 2.15 2.02 2r1aA1 MET 112 HB3 0.08 0.02 0.01 -0.04 2.03 2.09 2r1aA1 MET 112 HG2 -0.02 0.13 -0.66 -0.04 2.63 2.04 2r1aA1 MET 112 HG3 0.03 -0.05 -0.24 -0.04 2.56 2.26 2r1aA1 MET 112 HE3 0.20 -0.04 -0.35 -0.04 2.10 1.88 2r1aA1 HIS 113 H 0.13 0.39 0.11 -0.55 8.41 8.49 2r1aA1 HIS 113 HA 0.05 0.12 0.59 -0.75 4.63 4.63 2r1aA1 HIS 113 HB2 0.04 -0.04 0.07 -0.04 3.26 3.30 2r1aA1 HIS 113 HB3 0.07 -0.05 0.09 -0.04 3.20 3.28 2r1aA1 HIS 113 HD2 0.12 -0.03 -0.14 -0.04 6.97 6.87 2r1aA1 HIS 113 HE1 0.07 0.03 -0.11 -0.04 7.75 7.69 2r1aA1 TYR 114 H 0.03 0.59 0.35 -0.55 8.29 8.71 2r1aA1 TYR 114 HA -0.05 0.33 1.03 -0.75 4.56 5.12 2r1aA1 TYR 114 HB2 0.01 0.01 -0.14 -0.04 3.06 2.89 2r1aA1 TYR 114 HB3 -0.02 0.01 0.24 -0.04 2.98 3.17 2r1aA1 TYR 114 HD2 0.03 -0.06 -0.45 -0.04 7.15 6.63 2r1aA1 TYR 114 HE2 0.03 -0.05 -0.12 -0.04 6.85 6.67 2r1aA1 GLU 115 H -0.04 0.55 0.16 -0.55 8.60 8.73 2r1aA1 GLU 115 HA 0.10 0.30 1.09 -0.75 4.29 5.03 2r1aA1 GLU 115 HB2 0.03 -0.06 0.20 -0.04 2.09 2.22 2r1aA1 GLU 115 HB3 0.02 -0.03 0.09 -0.04 1.99 2.03 2r1aA1 GLU 115 HG2 -0.07 0.10 -0.07 -0.04 2.34 2.25 2r1aA1 GLU 115 HG3 -0.40 -0.04 -0.30 -0.04 2.34 1.56 2r1aA1 LEU 116 H 0.27 0.43 0.13 -0.55 8.37 8.66 2r1aA1 LEU 116 HA 0.20 -0.08 0.54 -0.75 4.35 4.26 2r1aA1 LEU 116 HB2 0.25 0.03 0.12 -0.04 1.64 2.00 2r1aA1 LEU 116 HB3 0.13 0.11 0.08 -0.04 1.64 1.92 2r1aA1 LEU 116 HG 0.40 -0.10 0.06 -0.04 1.64 1.95 2r1aA1 LEU 116 HD13 0.08 0.02 0.01 -0.04 0.93 1.01 2r1aA1 LEU 116 HD23 0.11 -0.01 0.13 -0.04 0.89 1.08 2r1aA1 ALA 117 H 0.08 0.02 -0.66 -0.55 8.40 7.29 2r1aA1 ALA 117 HA 0.04 0.17 0.54 -0.75 4.34 4.35 2r1aA1 ALA 117 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 2r1aA1 LYS 118 H 0.06 0.29 -0.05 -0.55 8.42 8.16 2r1aA1 LYS 118 HA 0.04 0.24 0.67 -0.75 4.32 4.51 2r1aA1 ASP 119 H 0.07 0.15 -0.03 -0.55 8.40 8.05 2r1aA1 ASP 119 HA 0.01 0.05 0.29 -0.75 4.63 4.22 2r1aA1 ASP 119 HB2 0.05 -0.05 0.15 -0.04 2.71 2.82 2r1aA1 ASP 119 HB3 0.04 -0.06 0.19 -0.04 2.70 2.83 2r1aA1 PHE 120 H 0.08 0.36 -0.08 -0.55 8.34 8.14 2r1aA1 PHE 120 HA -0.06 0.17 0.61 -0.75 4.62 4.59 2r1aA1 PHE 120 HB2 -0.05 -0.01 -0.00 -0.04 3.15 3.05 2r1aA1 PHE 120 HB3 -0.09 -0.09 0.02 -0.04 3.06 2.86 2r1aA1 PHE 120 HD2 -0.01 0.00 -0.13 -0.04 7.28 7.10 2r1aA1 PHE 120 HE2 0.03 -0.02 -0.10 -0.04 7.38 7.24 2r1aA1 PHE 120 HZ 0.05 -0.03 -0.08 -0.04 7.32 7.21 2r1aA1 VAL 121 H -0.67 0.74 0.50 -0.55 8.24 8.26 2r1aA1 VAL 121 HA -0.22 0.33 1.04 -0.75 4.13 4.52 2r1aA1 VAL 121 HB -0.39 -0.07 0.05 -0.04 2.12 1.67 2r1aA1 VAL 121 HG13 -0.39 -0.00 -0.13 -0.04 0.97 0.41 2r1aA1 VAL 121 HG23 -0.43 0.02 -0.21 -0.04 0.95 0.29 2r1aA1 VAL 122 H -0.06 0.47 0.15 -0.55 8.24 8.25 2r1aA1 VAL 122 HA -0.06 0.26 0.92 -0.75 4.13 4.49 2r1aA1 VAL 122 HB 0.21 -0.06 0.08 -0.04 2.12 2.30 2r1aA1 VAL 122 HG13 0.10 -0.03 -0.27 -0.04 0.97 0.73 2r1aA1 VAL 122 HG23 0.27 -0.03 -0.24 -0.04 0.95 0.91 2r1aA1 LEU 123 H -0.09 0.54 0.22 -0.55 8.37 8.50 2r1aA1 LEU 123 HA -0.02 0.32 0.83 -0.75 4.35 4.72 2r1aA1 LEU 123 HB2 -0.08 -0.06 0.09 -0.04 1.64 1.54 2r1aA1 LEU 123 HB3 -0.03 -0.04 -0.09 -0.04 1.64 1.43 2r1aA1 LEU 123 HD13 -0.08 0.00 -0.22 -0.04 0.93 0.58 2r1aA1 THR 124 H 0.03 0.41 0.12 -0.55 8.28 8.29 2r1aA1 THR 124 HA 0.05 0.19 0.72 -0.75 4.39 4.59 2r1aA1 THR 124 HB 0.04 -0.11 0.07 -0.04 4.32 4.29 2r1aA1 THR 124 HG23 0.04 0.00 0.05 -0.04 1.22 1.27 2r1aA1 GLY 125 H 0.05 0.57 0.28 -0.55 8.43 8.78 2r1aA1 GLY 125 HA2 0.05 -0.03 0.53 -0.51 4.01 4.06 2r1aA1 GLY 125 HA3 0.06 0.08 0.51 -0.51 4.01 4.15 2r1aA1 ASN 126 H 0.05 0.09 0.23 -0.55 8.53 8.35 2r1aA1 ASN 126 HA 0.06 0.08 0.38 -0.75 4.76 4.54 2r1aA1 ALA 127 H 0.06 0.07 -0.16 -0.55 8.40 7.82 2r1aA1 ALA 127 HA 0.05 0.48 0.51 -0.75 4.34 4.63 2r1aA1 ALA 127 HB3 0.02 -0.08 -0.38 -0.04 1.41 0.93 2r1aA1 TYR 128 H -0.09 0.14 0.01 -0.55 8.29 7.80 2r1aA1 TYR 128 HA -0.10 0.03 0.68 -0.75 4.56 4.41 2r1aA1 TYR 128 HB2 -0.08 0.08 -0.09 -0.04 3.06 2.93 2r1aA1 TYR 128 HB3 -0.32 0.08 -0.10 -0.04 2.98 2.59 2r1aA1 TYR 128 HD2 -0.28 0.20 -0.09 -0.04 7.15 6.95 2r1aA1 TYR 128 HE2 0.04 0.00 -0.08 -0.04 6.85 6.78 2r1aA1 LEU 129 H -0.12 0.04 -0.08 -0.55 8.37 7.66 2r1aA1 LEU 129 HA -0.30 0.20 0.69 -0.75 4.35 4.18 2r1aA1 GLN 130 H -0.76 0.25 -0.09 -0.55 8.47 7.32 2r1aA1 GLN 130 HA -0.20 0.01 0.47 -0.75 4.36 3.89 2r1aA1 GLN 130 HB2 -0.80 0.06 0.03 -0.04 2.15 1.41 2r1aA1 GLN 130 HB3 -0.30 -0.08 0.04 -0.04 2.02 1.64 2r1aA1 GLN 130 HG2 -0.04 -0.08 -0.07 -0.04 2.40 2.17 2r1aA1 GLN 130 HG3 0.08 0.04 0.05 -0.04 2.39 2.52 2r1aA1 GLN 130 HE21 0.04 0.02 -0.03 -0.04 6.97 6.96 2r1aA1 GLN 130 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 2r1aA1 GLN 131 H -0.04 0.39 -0.12 -0.55 8.47 8.16 2r1aA1 GLN 131 HA -0.05 0.23 0.52 -0.75 4.36 4.30 2r1aA1 GLN 131 HB2 -0.05 0.09 -0.45 -0.04 2.15 1.70 2r1aA1 GLN 131 HB3 -0.03 -0.18 -0.02 -0.04 2.02 1.75 2r1aA1 GLN 131 HG2 -0.03 0.13 -0.03 -0.04 2.40 2.43 2r1aA1 GLN 131 HG3 -0.02 0.04 -0.02 -0.04 2.39 2.35 2r1aA1 GLN 131 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.86 2r1aA1 GLN 131 HE22 -0.02 0.07 -0.05 -0.04 7.69 7.65 2r1aA1 VAL 132 H -0.01 0.04 -0.01 -0.55 8.24 7.71 2r1aA1 VAL 132 HA 0.01 0.10 -0.09 -0.75 4.13 3.39 2r1aA1 VAL 132 HB 0.02 0.00 0.07 -0.04 2.12 2.17 2r1aA1 VAL 132 HG13 0.01 -0.01 0.03 -0.04 0.97 0.96 2r1aA1 VAL 132 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 2r1aA1 ASP 133 H -0.01 0.04 0.17 -0.55 8.40 8.05 2r1aA1 ASP 133 HA 0.00 -0.01 0.32 -0.75 4.63 4.19 2r1aA1 ASP 133 HB2 -0.00 0.14 0.00 -0.04 2.71 2.81 2r1aA1 ASP 133 HB3 -0.00 0.00 0.16 -0.04 2.70 2.81 2r1aA1 SER 134 H -0.01 0.33 0.06 -0.55 8.46 8.29 2r1aA1 SER 134 HA 0.00 0.17 0.31 -0.75 4.49 4.21 2r1aA1 SER 134 HB2 -0.02 0.10 0.03 -0.04 3.95 4.02 2r1aA1 SER 134 HB3 -0.02 -0.21 0.15 -0.04 3.93 3.81 2r1aA1 ASN 135 H 0.01 -0.02 0.18 -0.55 8.53 8.16 2r1aA1 ASN 135 HA 0.09 0.04 0.62 -0.75 4.76 4.76 2r1aA1 ASN 135 HB2 0.06 0.18 -0.54 -0.04 2.88 2.53 2r1aA1 ASN 135 HB3 0.06 -0.23 0.06 -0.04 2.79 2.63 2r1aA1 ASN 135 HD21 0.08 0.01 -0.03 -0.04 7.03 7.05 2r1aA1 ASN 135 HD22 0.15 -0.01 0.14 -0.04 7.74 7.97 2r1aA1 ILE 136 H 0.00 0.06 0.14 -0.55 8.25 7.90 2r1aA1 ILE 136 HA 0.02 0.05 0.46 -0.75 4.18 3.96 2r1aA1 LYS 137 H 0.04 0.19 0.14 -0.55 8.42 8.24 2r1aA1 LYS 137 HA 0.16 0.02 0.82 -0.75 4.32 4.57 2r1aA1 GLY 138 H 0.03 0.01 -0.04 -0.55 8.43 7.89 2r1aA1 GLY 138 HA2 0.02 0.22 0.83 -0.51 4.01 4.57 2r1aA1 GLY 138 HA3 0.02 -0.15 0.37 -0.51 4.01 3.73 2r1aA1 ASP 139 H 0.05 0.08 0.29 -0.55 8.40 8.27 2r1aA1 ASP 139 HA 0.05 0.01 0.94 -0.75 4.63 4.88 2r1aA1 LYS 140 H 0.10 0.04 0.19 -0.55 8.42 8.20 2r1aA1 LYS 140 HA 0.08 0.33 0.59 -0.75 4.32 4.57 2r1aA1 LYS 140 HB2 0.11 0.01 -0.09 -0.04 1.87 1.86 2r1aA1 LYS 140 HB3 0.31 -0.09 0.14 -0.04 1.79 2.10 2r1aA1 LYS 140 HG2 0.15 0.10 -0.14 -0.04 1.46 1.53 2r1aA1 LYS 140 HG3 0.07 0.03 0.04 -0.04 1.46 1.56 2r1aA1 LYS 140 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 2r1aA1 LYS 140 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 2r1aA1 LYS 140 HE2 0.12 0.02 -0.13 -0.04 2.99 2.97 2r1aA1 LYS 140 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 2r1aA1 ILE 141 H 0.03 0.22 -0.04 -0.55 8.25 7.91 2r1aA1 ILE 141 HA -0.01 0.23 0.95 -0.75 4.18 4.59 2r1aA1 ILE 141 HB -0.07 -0.07 0.09 -0.04 1.89 1.80 2r1aA1 ILE 141 HG12 -0.04 0.05 -0.07 -0.04 1.49 1.39 2r1aA1 ILE 141 HG13 -0.00 -0.19 -0.19 -0.04 1.21 0.79 2r1aA1 ILE 141 HG23 -0.08 0.05 -0.12 -0.04 0.93 0.73 2r1aA1 ILE 141 HD13 -0.04 -0.01 -0.28 -0.04 0.88 0.51 2r1aA1 THR 142 H 0.00 0.41 0.28 -0.55 8.28 8.43 2r1aA1 THR 142 HA -0.10 0.31 1.07 -0.75 4.39 4.91 2r1aA1 THR 142 HB -0.02 0.04 0.07 -0.04 4.32 4.37 2r1aA1 THR 142 HG23 0.31 0.02 -0.13 -0.04 1.22 1.37 2r1aA1 TYR 143 H -0.60 0.57 0.34 -0.55 8.29 8.05 2r1aA1 TYR 143 HA -0.27 0.22 0.96 -0.75 4.56 4.72 2r1aA1 TYR 143 HB2 -0.30 0.02 -0.35 -0.04 3.06 2.38 2r1aA1 TYR 143 HB3 -0.39 -0.05 0.01 -0.04 2.98 2.50 2r1aA1 TYR 143 HD2 -0.23 -0.05 -0.37 -0.04 7.15 6.46 2r1aA1 TYR 143 HE2 -0.07 -0.06 -0.13 -0.04 6.85 6.55 2r1aA1 LEU 144 H -0.39 0.40 0.18 -0.55 8.37 8.01 2r1aA1 LEU 144 HA -0.08 0.25 0.95 -0.75 4.35 4.71 2r1aA1 VAL 145 H 0.08 0.62 0.21 -0.55 8.24 8.61 2r1aA1 VAL 145 HA 0.31 0.07 0.25 -0.75 4.13 4.00 2r1aA1 LYS 146 H 0.03 0.14 -0.05 -0.55 8.42 7.98 2r1aA1 LYS 146 HA 0.02 0.09 0.45 -0.75 4.32 4.13 2r1aA1 GLU 147 H -0.04 0.05 -0.33 -0.55 8.60 7.73 2r1aA1 GLU 147 HA -0.03 0.14 0.57 -0.75 4.29 4.21 2r1aA1 GLU 147 HB2 -0.05 -0.05 0.06 -0.04 2.09 2.01 2r1aA1 GLU 147 HB3 -0.07 0.01 -0.13 -0.04 1.99 1.75 2r1aA1 GLU 147 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.25 2r1aA1 GLU 147 HG3 -0.02 0.05 0.00 -0.04 2.34 2.34 2r1aA1 GLN 148 H -0.14 0.23 -0.18 -0.55 8.47 7.83 2r1aA1 GLN 148 HA -0.21 0.02 0.30 -0.75 4.36 3.71 2r1aA1 GLN 148 HB2 -0.05 0.01 -0.17 -0.04 2.15 1.89 2r1aA1 GLN 148 HB3 -0.07 0.18 0.37 -0.04 2.02 2.46 2r1aA1 GLN 148 HG2 -0.04 -0.03 0.08 -0.04 2.40 2.36 2r1aA1 GLN 148 HG3 -0.08 -0.02 0.10 -0.04 2.39 2.35 2r1aA1 GLN 148 HE21 0.01 -0.09 0.04 -0.04 6.97 6.89 2r1aA1 GLN 148 HE22 -0.02 0.00 0.03 -0.04 7.69 7.66 2r1aA1 LYS 149 H -0.34 0.27 0.12 -0.55 8.42 7.91 2r1aA1 LYS 149 HA -0.17 0.19 0.77 -0.75 4.32 4.36 2r1aA1 MET 150 H -0.14 0.27 0.20 -0.55 8.47 8.26 2r1aA1 MET 150 HA -0.20 0.25 0.95 -0.75 4.52 4.77 2r1aA1 MET 150 HB2 -0.12 -0.06 -0.00 -0.04 2.15 1.93 2r1aA1 MET 150 HB3 -0.11 0.03 0.03 -0.04 2.03 1.95 2r1aA1 MET 150 HG2 -0.11 0.06 -0.01 -0.04 2.63 2.53 2r1aA1 MET 150 HG3 -0.27 -0.05 -0.47 -0.04 2.56 1.73 2r1aA1 MET 150 HE3 0.10 0.01 -0.13 -0.04 2.10 2.04 2r1aA1 GLN 151 H -0.10 0.63 0.36 -0.55 8.47 8.81 2r1aA1 GLN 151 HA -0.18 0.15 0.65 -0.75 4.36 4.23 2r1aA1 GLN 151 HB2 -0.01 -0.05 0.05 -0.04 2.15 2.10 2r1aA1 GLN 151 HB3 -0.38 0.02 0.14 -0.04 2.02 1.76 2r1aA1 GLN 151 HG2 -0.09 0.13 0.10 -0.04 2.40 2.50 2r1aA1 GLN 151 HG3 -0.02 -0.05 -0.30 -0.04 2.39 1.97 2r1aA1 GLN 151 HE21 0.07 -0.00 -0.02 -0.04 6.97 6.98 2r1aA1 GLN 151 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 2r1aA1 ALA 152 H -0.50 0.30 0.24 -0.55 8.40 7.89 2r1aA1 ALA 152 HA -0.19 0.26 0.79 -0.75 4.34 4.45 2r1aA1 ALA 152 HB3 -0.13 -0.01 -0.04 -0.04 1.41 1.19 2r1aA1 PHE 153 H 0.04 0.06 0.24 -0.55 8.34 8.13 2r1aA1 PHE 153 HA 0.01 0.19 0.82 -0.75 4.62 4.88 2r1aA1 PHE 153 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 2r1aA1 PHE 153 HB3 0.01 0.04 0.07 -0.04 3.06 3.15 2r1aA1 PHE 153 HD2 0.01 0.11 0.01 -0.04 7.28 7.37 2r1aA1 PHE 153 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.31 2r1aA1 PHE 153 HZ 0.03 0.00 -0.04 -0.04 7.32 7.27 2r1aA1 SER 154 H 0.16 0.35 0.20 -0.55 8.46 8.63 2r1aA1 SER 154 HA 0.08 0.03 0.53 -0.75 4.49 4.37 2r1aA1 SER 154 HB2 0.04 0.18 -0.11 -0.04 3.95 4.02 2r1aA1 SER 154 HB3 0.04 -0.05 -0.19 -0.04 3.93 3.69 2r1aA1 ASP 155 H 0.05 0.11 0.12 -0.55 8.40 8.13 2r1aA1 ASP 155 HA 0.03 0.13 0.77 -0.75 4.63 4.81 2r1aA1 ASP 155 HB2 0.02 -0.01 0.06 -0.04 2.71 2.75 2r1aA1 ASP 155 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 2r1aA1 LYS 156 H 0.02 0.13 0.14 -0.55 8.42 8.16 2r1aA1 LYS 156 HA 0.02 0.04 0.21 -0.75 4.32 3.83 2r1aA1 GLY 157 H 0.02 0.27 0.26 -0.55 8.43 8.43 2r1aA1 GLY 157 HA2 0.01 0.02 0.48 -0.51 4.01 4.01 2r1aA1 GLY 157 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 2r1aA1 LYS 158 H 0.02 0.36 0.26 -0.55 8.42 8.51 2r1aA1 LYS 158 HA 0.01 0.21 0.83 -0.75 4.32 4.62 2r1aA1 ARG 159 H 0.01 0.24 0.16 -0.55 8.46 8.31 2r1aA1 ARG 159 HA 0.02 0.14 0.92 -0.75 4.34 4.67 2r1aA1 VAL 160 H 0.01 0.12 0.07 -0.55 8.24 7.89 2r1aA1 VAL 160 HA 0.00 0.09 0.49 -0.75 4.13 3.97 2r1aA1 VAL 160 HB -0.02 0.04 0.02 -0.04 2.12 2.12 2r1aA1 VAL 160 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.64 2r1aA1 VAL 160 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.71 2r1aA1 THR 161 H 0.00 0.37 0.17 -0.55 8.28 8.28 2r1aA1 THR 161 HA -0.01 0.13 0.85 -0.75 4.39 4.62 2r1aA1 THR 161 HB -0.01 0.08 0.16 -0.04 4.32 4.51 2r1aA1 THR 161 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.07 2r1aA1 THR 162 H -0.00 0.28 0.11 -0.55 8.28 8.12 2r1aA1 THR 162 HA 0.01 0.20 0.69 -0.75 4.39 4.54 2r1aA1 THR 162 HB -0.01 0.02 -0.06 -0.04 4.32 4.23 2r1aA1 THR 162 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2r1aA1 VAL 163 H 0.02 0.25 -0.01 -0.55 8.24 7.95 2r1aA1 VAL 163 HA 0.00 0.21 0.79 -0.75 4.13 4.38 2r1aA1 VAL 163 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 2r1aA1 VAL 163 HG13 0.00 0.04 -0.18 -0.04 0.97 0.79 2r1aA1 VAL 163 HG23 0.02 0.01 -0.15 -0.04 0.95 0.80 2r1aA1 LEU 164 H 0.00 0.10 0.08 -0.55 8.37 8.00 2r1aA1 LEU 164 HA 0.00 0.27 0.83 -0.75 4.35 4.69 2r1aA1 LEU 164 HB2 -0.00 -0.03 -0.04 -0.04 1.64 1.53 2r1aA1 LEU 164 HB3 -0.00 0.06 0.05 -0.04 1.64 1.70 2r1aA1 LEU 164 HG -0.01 0.04 -0.22 -0.04 1.64 1.41 2r1aA1 LEU 164 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.73 2r1aA1 LEU 164 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2r1aA1 VAL 165 H 0.01 -0.02 -0.09 -0.55 8.24 7.59 2r1aA1 VAL 165 HA 0.01 0.02 0.17 -0.75 4.13 3.57