============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 14 1.000 42.983 101.336 -2.043 -99.200 -91.000 PHE 15 1.000 39.487 104.889 0.847 -99.200 -91.000 HIS 53 0.900 57.752 97.817 8.828 -99.200 -91.000 TYR 66 0.840 57.821 94.122 -7.591 -99.200 -91.000 HIS 72 0.900 70.125 99.977 -10.016 -99.200 -91.000 TYR 74 0.840 64.767 102.131 -11.111 -99.200 -91.000 TYR 75 0.840 58.904 99.062 -4.712 -99.200 -91.000 HIS 80 0.900 43.530 103.976 -15.031 -99.200 -91.000 HIS 81 0.900 41.340 102.221 -11.253 -99.200 -91.000 TYR 86 0.840 49.536 112.093 -3.824 -99.200 -91.000 HIS 92 0.900 37.604 117.677 -0.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r22B1 GLN 26 HA -0.00 -0.02 0.18 -0.75 4.36 3.77 1r22B1 GLN 26 HB2 -0.00 0.00 0.03 -0.04 2.15 2.14 1r22B1 GLN 26 HB3 -0.00 -0.22 0.09 -0.04 2.02 1.85 1r22B1 GLN 26 HG2 -0.00 0.13 -0.53 -0.04 2.40 1.96 1r22B1 GLN 26 HG3 -0.00 0.01 -0.11 -0.04 2.39 2.25 1r22B1 GLN 26 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.84 1r22B1 GLN 26 HE22 -0.01 0.00 -0.33 -0.04 7.69 7.31 1r22B1 ALA 27 H -0.00 0.04 0.01 -0.55 8.40 7.91 1r22B1 ALA 27 HA 0.00 -0.11 0.41 -0.75 4.34 3.89 1r22B1 ALA 27 HB3 0.00 0.07 0.25 -0.04 1.41 1.69 1r22B1 ILE 28 H 0.00 0.06 0.09 -0.55 8.25 7.85 1r22B1 ILE 28 HA -0.00 0.05 0.49 -0.75 4.18 3.96 1r22B1 ILE 28 HB -0.01 -0.04 0.04 -0.04 1.89 1.84 1r22B1 ILE 28 HG12 0.01 -0.03 0.07 -0.04 1.49 1.50 1r22B1 ILE 28 HG13 0.01 0.04 -0.15 -0.04 1.21 1.07 1r22B1 ILE 28 HG23 -0.01 0.01 0.05 -0.04 0.93 0.93 1r22B1 ILE 28 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 1r22B1 ALA 29 H -0.01 0.04 0.19 -0.55 8.40 8.08 1r22B1 ALA 29 HA -0.00 0.24 0.37 -0.75 4.34 4.20 1r22B1 ALA 29 HB3 -0.00 -0.02 0.16 -0.04 1.41 1.50 1r22B1 PRO 30 HA 0.01 0.13 0.46 -0.51 4.44 4.52 1r22B1 PRO 30 HB2 0.00 -0.01 0.07 -0.04 2.28 2.31 1r22B1 PRO 30 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 1r22B1 PRO 30 HG2 0.00 0.07 0.11 -0.04 2.03 2.16 1r22B1 PRO 30 HG3 0.00 0.12 0.11 -0.04 2.03 2.23 1r22B1 PRO 30 HD2 0.00 0.06 0.24 -0.04 3.68 3.95 1r22B1 PRO 30 HD3 0.00 0.29 0.22 -0.04 3.65 4.12 1r22B1 GLU 31 H 0.00 0.14 -0.18 -0.55 8.60 8.01 1r22B1 GLU 31 HA 0.00 0.11 0.35 -0.75 4.29 4.01 1r22B1 GLU 31 HB2 -0.00 0.00 -0.09 -0.04 2.09 1.96 1r22B1 GLU 31 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 1r22B1 GLU 31 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 1r22B1 GLU 31 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1r22B1 VAL 32 H -0.00 0.07 -0.21 -0.55 8.24 7.54 1r22B1 VAL 32 HA -0.02 0.07 0.52 -0.75 4.13 3.95 1r22B1 VAL 32 HB -0.01 0.04 0.15 -0.04 2.12 2.26 1r22B1 VAL 32 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.91 1r22B1 VAL 32 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 1r22B1 ALA 33 H 0.01 0.52 -0.26 -0.55 8.40 8.12 1r22B1 ALA 33 HA 0.03 0.00 0.23 -0.75 4.34 3.85 1r22B1 ALA 33 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 1r22B1 GLN 34 H 0.02 0.48 -0.15 -0.55 8.47 8.28 1r22B1 GLN 34 HA 0.03 0.05 0.61 -0.75 4.36 4.30 1r22B1 GLN 34 HB2 0.02 0.04 0.13 -0.04 2.15 2.30 1r22B1 GLN 34 HB3 0.01 0.13 0.17 -0.04 2.02 2.29 1r22B1 GLN 34 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1r22B1 GLN 34 HG3 0.02 0.01 -0.34 -0.04 2.39 2.04 1r22B1 GLN 34 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1r22B1 GLN 34 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 1r22B1 SER 35 H 0.01 0.49 -0.10 -0.55 8.46 8.31 1r22B1 SER 35 HA 0.02 0.05 0.62 -0.75 4.49 4.42 1r22B1 SER 35 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 1r22B1 SER 35 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.88 1r22B1 LEU 36 H -0.00 0.62 -0.03 -0.55 8.37 8.41 1r22B1 LEU 36 HA -0.09 0.03 0.57 -0.75 4.35 4.10 1r22B1 LEU 36 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 1r22B1 LEU 36 HB3 0.06 0.08 0.07 -0.04 1.64 1.82 1r22B1 LEU 36 HG 0.20 -0.00 -0.06 -0.04 1.64 1.74 1r22B1 LEU 36 HD13 -0.32 -0.01 0.03 -0.04 0.93 0.60 1r22B1 LEU 36 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1r22B1 ALA 37 H 0.08 0.55 -0.19 -0.55 8.40 8.30 1r22B1 ALA 37 HA 0.25 0.01 0.44 -0.75 4.34 4.28 1r22B1 ALA 37 HB3 0.08 0.03 0.13 -0.04 1.41 1.61 1r22B1 GLU 38 H 0.07 0.50 -0.19 -0.55 8.60 8.44 1r22B1 GLU 38 HA 0.06 -0.03 0.49 -0.75 4.29 4.06 1r22B1 GLU 38 HB2 0.05 0.19 0.21 -0.04 2.09 2.50 1r22B1 GLU 38 HB3 0.04 -0.06 0.05 -0.04 1.99 1.98 1r22B1 GLU 38 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1r22B1 GLU 38 HG3 0.04 0.32 0.15 -0.04 2.34 2.81 1r22B1 PHE 39 H 0.14 0.53 -0.06 -0.55 8.34 8.40 1r22B1 PHE 39 HA -0.08 0.03 0.55 -0.75 4.62 4.37 1r22B1 PHE 39 HB2 -0.16 0.02 0.15 -0.04 3.15 3.12 1r22B1 PHE 39 HB3 -0.35 0.13 0.20 -0.04 3.06 3.00 1r22B1 PHE 39 HD2 -0.61 0.04 -0.04 -0.04 7.28 6.63 1r22B1 PHE 39 HE2 -0.16 0.06 -0.06 -0.04 7.38 7.18 1r22B1 PHE 39 HZ -0.07 -0.05 -0.05 -0.04 7.32 7.11 1r22B1 PHE 40 H 0.14 0.48 -0.16 -0.55 8.34 8.24 1r22B1 PHE 40 HA -0.01 0.04 0.50 -0.75 4.62 4.40 1r22B1 PHE 40 HB2 0.07 0.09 0.11 -0.04 3.15 3.39 1r22B1 PHE 40 HB3 0.04 -0.03 -0.03 -0.04 3.06 3.00 1r22B1 PHE 40 HD2 0.09 0.03 -0.03 -0.04 7.28 7.32 1r22B1 PHE 40 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.37 1r22B1 PHE 40 HZ 0.06 -0.03 -0.02 -0.04 7.32 7.29 1r22B1 ALA 41 H 0.13 0.55 -0.08 -0.55 8.40 8.45 1r22B1 ALA 41 HA 0.06 0.03 0.55 -0.75 4.34 4.23 1r22B1 ALA 41 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1r22B1 VAL 42 H -0.02 0.44 -0.19 -0.55 8.24 7.92 1r22B1 VAL 42 HA -0.03 -0.03 0.47 -0.75 4.13 3.79 1r22B1 VAL 42 HB -0.19 0.24 0.12 -0.04 2.12 2.25 1r22B1 VAL 42 HG13 -0.09 -0.02 -0.20 -0.04 0.97 0.61 1r22B1 VAL 42 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 1r22B1 LEU 43 H -0.05 0.31 -0.40 -0.55 8.37 7.68 1r22B1 LEU 43 HA -0.03 -0.02 0.29 -0.75 4.35 3.84 1r22B1 LEU 43 HB2 0.08 0.15 0.15 -0.04 1.64 1.98 1r22B1 LEU 43 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1r22B1 LEU 43 HG -0.34 0.08 -0.01 -0.04 1.64 1.33 1r22B1 LEU 43 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 1r22B1 LEU 43 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.72 1r22B1 ALA 44 H 0.03 0.33 -0.46 -0.55 8.40 7.75 1r22B1 ALA 44 HA 0.03 0.08 0.53 -0.75 4.34 4.23 1r22B1 ALA 44 HB3 0.03 0.00 0.17 -0.04 1.41 1.57 1r22B1 ASP 45 H 0.02 0.41 -0.50 -0.55 8.40 7.78 1r22B1 ASP 45 HA 0.01 0.20 0.79 -0.75 4.63 4.89 1r22B1 ASP 45 HB2 0.01 0.12 -0.06 -0.04 2.71 2.74 1r22B1 ASP 45 HB3 0.01 0.12 0.04 -0.04 2.70 2.82 1r22B1 PRO 46 HA 0.02 0.13 0.33 -0.51 4.44 4.42 1r22B1 PRO 46 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1r22B1 PRO 46 HB3 0.01 0.08 0.08 -0.04 2.02 2.16 1r22B1 PRO 46 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1r22B1 PRO 46 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 1r22B1 PRO 46 HD2 0.01 0.05 0.21 -0.04 3.68 3.92 1r22B1 PRO 46 HD3 0.01 0.25 0.19 -0.04 3.65 4.07 1r22B1 ASN 47 H 0.01 0.15 -0.06 -0.55 8.53 8.08 1r22B1 ASN 47 HA 0.01 0.10 0.39 -0.75 4.76 4.51 1r22B1 ASN 47 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 1r22B1 ASN 47 HB3 0.00 -0.00 0.02 -0.04 2.79 2.76 1r22B1 ASN 47 HD21 0.00 0.05 0.03 -0.04 7.03 7.07 1r22B1 ASN 47 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1r22B1 ARG 48 H 0.01 0.17 -0.22 -0.55 8.46 7.87 1r22B1 ARG 48 HA -0.02 -0.02 0.37 -0.75 4.34 3.93 1r22B1 ARG 48 HB2 -0.01 0.19 0.09 -0.04 1.90 2.14 1r22B1 ARG 48 HB3 -0.03 -0.00 0.01 -0.04 1.80 1.74 1r22B1 ARG 48 HG2 -0.01 -0.11 -0.01 -0.04 1.67 1.50 1r22B1 ARG 48 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.62 1r22B1 ARG 48 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.13 1r22B1 ARG 48 HD3 -0.02 -0.02 0.12 -0.04 3.22 3.26 1r22B1 LEU 49 H 0.03 0.40 -0.22 -0.55 8.37 8.03 1r22B1 LEU 49 HA 0.08 0.00 0.38 -0.75 4.35 4.06 1r22B1 LEU 49 HB2 0.05 0.11 0.19 -0.04 1.64 1.95 1r22B1 LEU 49 HB3 0.12 -0.03 0.06 -0.04 1.64 1.75 1r22B1 LEU 49 HG 0.04 0.16 0.14 -0.04 1.64 1.93 1r22B1 LEU 49 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1r22B1 LEU 49 HD23 0.11 -0.03 0.03 -0.04 0.89 0.96 1r22B1 ARG 50 H 0.03 0.46 -0.12 -0.55 8.46 8.27 1r22B1 ARG 50 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1r22B1 ARG 50 HB2 0.01 0.06 0.17 -0.04 1.90 2.09 1r22B1 ARG 50 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1r22B1 ARG 50 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1r22B1 ARG 50 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.52 1r22B1 ARG 50 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1r22B1 ARG 50 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1r22B1 LEU 51 H -0.01 0.45 -0.12 -0.55 8.37 8.14 1r22B1 LEU 51 HA -0.03 0.00 0.48 -0.75 4.35 4.05 1r22B1 LEU 51 HB2 -0.04 0.20 0.15 -0.04 1.64 1.90 1r22B1 LEU 51 HB3 -0.06 -0.08 -0.01 -0.04 1.64 1.44 1r22B1 LEU 51 HG -0.03 0.27 0.03 -0.04 1.64 1.87 1r22B1 LEU 51 HD13 -0.07 -0.04 -0.07 -0.04 0.93 0.71 1r22B1 LEU 51 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.70 1r22B1 LEU 52 H -0.04 0.65 -0.04 -0.55 8.37 8.39 1r22B1 LEU 52 HA -0.11 -0.06 0.40 -0.75 4.35 3.83 1r22B1 LEU 52 HB2 -0.03 0.15 0.10 -0.04 1.64 1.82 1r22B1 LEU 52 HB3 -0.19 -0.04 -0.04 -0.04 1.64 1.34 1r22B1 LEU 52 HG -0.03 0.23 -0.01 -0.04 1.64 1.78 1r22B1 LEU 52 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 1r22B1 LEU 52 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1r22B1 SER 53 H -0.09 0.54 -0.26 -0.55 8.46 8.11 1r22B1 SER 53 HA -0.44 0.00 0.51 -0.75 4.49 3.82 1r22B1 SER 53 HB2 0.11 -0.07 0.08 -0.04 3.95 4.03 1r22B1 SER 53 HB3 0.12 0.08 0.12 -0.04 3.93 4.20 1r22B1 LEU 54 H -0.06 0.40 -0.20 -0.55 8.37 7.96 1r22B1 LEU 54 HA -0.02 0.06 0.46 -0.75 4.35 4.10 1r22B1 LEU 54 HB2 -0.02 0.12 0.20 -0.04 1.64 1.90 1r22B1 LEU 54 HB3 -0.00 -0.05 -0.00 -0.04 1.64 1.55 1r22B1 LEU 54 HG -0.01 0.05 0.00 -0.04 1.64 1.65 1r22B1 LEU 54 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1r22B1 LEU 54 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1r22B1 LEU 55 H -0.06 0.42 -0.03 -0.55 8.37 8.15 1r22B1 LEU 55 HA 0.00 0.41 0.28 -0.75 4.35 4.30 1r22B1 LEU 55 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.52 1r22B1 LEU 55 HB3 0.02 -0.22 -0.08 -0.04 1.64 1.32 1r22B1 LEU 55 HG -0.01 0.09 -0.05 -0.04 1.64 1.63 1r22B1 LEU 55 HD13 0.01 -0.03 -0.26 -0.04 0.93 0.61 1r22B1 LEU 55 HD23 0.10 0.07 -0.10 -0.04 0.89 0.91 1r22B1 ALA 56 H -0.15 0.31 -0.76 -0.55 8.40 7.25 1r22B1 ALA 56 HA -0.08 -0.10 0.36 -0.75 4.34 3.77 1r22B1 ALA 56 HB3 -0.25 0.06 0.08 -0.04 1.41 1.26 1r22B1 ARG 57 H -0.04 0.51 -0.39 -0.55 8.46 7.99 1r22B1 ARG 57 HA -0.00 0.00 0.75 -0.75 4.34 4.33 1r22B1 ARG 57 HB2 -0.00 0.12 0.22 -0.04 1.90 2.20 1r22B1 ARG 57 HB3 0.00 -0.08 0.09 -0.04 1.80 1.77 1r22B1 ARG 57 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.58 1r22B1 ARG 57 HG3 0.01 -0.02 -0.25 -0.04 1.67 1.37 1r22B1 ARG 57 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 1r22B1 ARG 57 HD3 0.02 0.04 0.01 -0.04 3.22 3.25 1r22B1 SER 58 H -0.01 0.08 -0.09 -0.55 8.46 7.90 1r22B1 SER 58 HA -0.01 -0.16 0.40 -0.75 4.49 3.96 1r22B1 SER 58 HB2 -0.01 -0.13 -0.25 -0.04 3.95 3.52 1r22B1 SER 58 HB3 0.01 0.30 0.33 -0.04 3.93 4.53 1r22B1 GLU 59 H -0.02 0.01 0.14 -0.55 8.60 8.19 1r22B1 GLU 59 HA 0.08 0.36 0.78 -0.75 4.29 4.75 1r22B1 GLU 59 HB2 0.06 0.06 -0.05 -0.04 2.09 2.12 1r22B1 GLU 59 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.00 1r22B1 GLU 59 HG2 -0.13 -0.04 0.11 -0.04 2.34 2.24 1r22B1 GLU 59 HG3 -0.22 -0.04 -0.12 -0.04 2.34 1.93 1r22B1 LEU 60 H 0.18 0.44 0.33 -0.55 8.37 8.77 1r22B1 LEU 60 HA 0.27 0.09 0.57 -0.75 4.35 4.52 1r22B1 LEU 60 HB2 0.10 0.00 -0.03 -0.04 1.64 1.67 1r22B1 LEU 60 HB3 0.11 -0.18 0.11 -0.04 1.64 1.64 1r22B1 LEU 60 HG 0.06 0.20 -0.75 -0.04 1.64 1.11 1r22B1 LEU 60 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 1r22B1 LEU 60 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1r22B1 SER 61 H 0.20 0.08 0.20 -0.55 8.46 8.40 1r22B1 SER 61 HA 0.06 0.52 0.77 -0.75 4.49 5.08 1r22B1 VAL 62 H 0.08 0.30 0.24 -0.55 8.24 8.32 1r22B1 VAL 62 HA -0.04 0.14 0.53 -0.75 4.13 4.01 1r22B1 VAL 62 HB 0.01 0.01 0.13 -0.04 2.12 2.22 1r22B1 VAL 62 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1r22B1 VAL 62 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 1r22B1 GLY 63 H 0.02 0.09 -0.10 -0.55 8.43 7.89 1r22B1 GLY 63 HA2 0.01 0.11 0.41 -0.51 4.01 4.03 1r22B1 GLY 63 HA3 0.02 0.09 0.29 -0.51 4.01 3.91 1r22B1 ASP 64 H 0.05 -0.03 -0.17 -0.55 8.40 7.70 1r22B1 ASP 64 HA 0.04 0.09 0.35 -0.75 4.63 4.36 1r22B1 ASP 64 HB2 0.09 0.06 0.18 -0.04 2.71 2.99 1r22B1 ASP 64 HB3 0.06 0.13 0.07 -0.04 2.70 2.92 1r22B1 LEU 65 H 0.03 0.56 -0.19 -0.55 8.37 8.23 1r22B1 LEU 65 HA 0.01 0.09 0.29 -0.75 4.35 3.99 1r22B1 LEU 65 HB2 -0.03 -0.05 0.14 -0.04 1.64 1.67 1r22B1 LEU 65 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 1r22B1 LEU 65 HG 0.03 0.01 -0.06 -0.04 1.64 1.58 1r22B1 LEU 65 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1r22B1 LEU 65 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 1r22B1 ALA 66 H -0.00 0.53 -0.20 -0.55 8.40 8.18 1r22B1 ALA 66 HA -0.01 -0.07 0.37 -0.75 4.34 3.88 1r22B1 ALA 66 HB3 -0.01 0.05 0.06 -0.04 1.41 1.46 1r22B1 GLN 67 H 0.01 0.52 -0.04 -0.55 8.47 8.42 1r22B1 GLN 67 HA 0.01 0.02 0.51 -0.75 4.36 4.13 1r22B1 GLN 67 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 1r22B1 GLN 67 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1r22B1 GLN 67 HG2 0.01 0.02 -0.02 -0.04 2.40 2.37 1r22B1 GLN 67 HG3 0.01 -0.02 0.06 -0.04 2.39 2.41 1r22B1 GLN 67 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 1r22B1 GLN 67 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1r22B1 ALA 68 H 0.01 0.51 -0.08 -0.55 8.40 8.29 1r22B1 ALA 68 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1r22B1 ALA 68 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1r22B1 ILE 69 H 0.00 0.27 -0.24 -0.55 8.25 7.74 1r22B1 ILE 69 HA 0.00 0.11 0.59 -0.75 4.18 4.13 1r22B1 ILE 69 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 1r22B1 ILE 69 HG12 -0.00 0.11 -0.04 -0.04 1.49 1.51 1r22B1 ILE 69 HG13 -0.01 -0.13 -0.09 -0.04 1.21 0.94 1r22B1 ILE 69 HG23 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1r22B1 ILE 69 HD13 0.00 0.02 -0.14 -0.04 0.88 0.72 1r22B1 GLY 70 H 0.00 0.46 -0.03 -0.55 8.43 8.32 1r22B1 GLY 70 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 1r22B1 GLY 70 HA3 -0.00 0.09 0.66 -0.51 4.01 4.25 1r22B1 VAL 71 H -0.01 0.42 0.21 -0.55 8.24 8.32 1r22B1 VAL 71 HA -0.01 0.23 0.81 -0.75 4.13 4.41 1r22B1 VAL 71 HB -0.01 -0.19 0.12 -0.04 2.12 1.99 1r22B1 VAL 71 HG13 -0.01 0.06 -0.27 -0.04 0.97 0.71 1r22B1 VAL 71 HG23 -0.01 -0.05 -0.21 -0.04 0.95 0.63 1r22B1 SER 72 H -0.02 0.10 0.15 -0.55 8.46 8.15 1r22B1 SER 72 HA -0.01 0.26 0.07 -0.75 4.49 4.05 1r22B1 SER 72 HB2 -0.01 0.01 0.10 -0.04 3.95 4.00 1r22B1 SER 72 HB3 -0.02 0.16 0.12 -0.04 3.93 4.14 1r22B1 GLU 73 H -0.01 0.03 -0.08 -0.55 8.60 7.99 1r22B1 GLU 73 HA -0.02 0.09 0.41 -0.75 4.29 4.02 1r22B1 GLU 73 HB2 -0.01 0.09 0.18 -0.04 2.09 2.31 1r22B1 GLU 73 HB3 -0.01 0.03 0.45 -0.04 1.99 2.42 1r22B1 GLU 73 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.23 1r22B1 GLU 73 HG3 -0.01 -0.12 -0.04 -0.04 2.34 2.13 1r22B1 SER 74 H -0.01 0.34 -0.42 -0.55 8.46 7.82 1r22B1 SER 74 HA -0.00 0.14 0.51 -0.75 4.49 4.39 1r22B1 SER 74 HB2 -0.01 0.09 0.06 -0.04 3.95 4.05 1r22B1 SER 74 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.86 1r22B1 ALA 75 H -0.02 -0.02 -0.17 -0.55 8.40 7.65 1r22B1 ALA 75 HA -0.03 0.19 0.48 -0.75 4.34 4.24 1r22B1 ALA 75 HB3 -0.03 0.01 0.08 -0.04 1.41 1.44 1r22B1 VAL 76 H -0.02 -0.08 -0.34 -0.55 8.24 7.25 1r22B1 VAL 76 HA -0.03 0.13 0.25 -0.75 4.13 3.72 1r22B1 VAL 76 HB -0.04 0.07 0.16 -0.04 2.12 2.27 1r22B1 VAL 76 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.70 1r22B1 VAL 76 HG23 -0.03 -0.03 -0.08 -0.04 0.95 0.78 1r22B1 SER 77 H -0.03 0.53 -0.02 -0.55 8.46 8.39 1r22B1 SER 77 HA -0.10 0.02 0.42 -0.75 4.49 4.07 1r22B1 SER 77 HB2 -0.02 0.09 0.15 -0.04 3.95 4.12 1r22B1 SER 77 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 1r22B1 HIS 78 H 0.09 0.40 -0.36 -0.55 8.41 8.00 1r22B1 HIS 78 HA -0.03 0.07 0.58 -0.75 4.63 4.50 1r22B1 HIS 78 HB2 -0.02 0.02 0.10 -0.04 3.26 3.32 1r22B1 HIS 78 HB3 -0.03 0.06 0.13 -0.04 3.20 3.32 1r22B1 HIS 78 HD2 -0.02 0.00 -0.29 -0.04 6.97 6.62 1r22B1 HIS 78 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 1r22B1 GLN 79 H 0.09 0.42 -0.10 -0.55 8.47 8.33 1r22B1 GLN 79 HA 0.01 0.04 0.55 -0.75 4.36 4.20 1r22B1 GLN 79 HB2 -0.01 0.11 0.18 -0.04 2.15 2.39 1r22B1 GLN 79 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 1r22B1 GLN 79 HG2 0.06 -0.04 0.02 -0.04 2.40 2.40 1r22B1 GLN 79 HG3 0.11 0.04 0.08 -0.04 2.39 2.58 1r22B1 GLN 79 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1r22B1 GLN 79 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1r22B1 LEU 80 H -0.09 0.44 -0.26 -0.55 8.37 7.92 1r22B1 LEU 80 HA -0.12 0.01 0.18 -0.75 4.35 3.67 1r22B1 LEU 80 HB2 -0.19 0.16 0.16 -0.04 1.64 1.73 1r22B1 LEU 80 HB3 -0.23 0.02 -0.05 -0.04 1.64 1.33 1r22B1 LEU 80 HG -0.82 -0.01 -0.07 -0.04 1.64 0.71 1r22B1 LEU 80 HD13 -0.28 -0.00 -0.10 -0.04 0.93 0.51 1r22B1 LEU 80 HD23 -0.58 -0.02 -0.16 -0.04 0.89 0.09 1r22B1 ARG 81 H -0.11 0.40 -0.55 -0.55 8.46 7.65 1r22B1 ARG 81 HA -0.04 0.03 0.30 -0.75 4.34 3.87 1r22B1 ARG 81 HB2 -0.18 0.11 0.15 -0.04 1.90 1.94 1r22B1 ARG 81 HB3 -0.09 -0.05 -0.01 -0.04 1.80 1.60 1r22B1 ARG 81 HG2 -0.07 -0.04 0.08 -0.04 1.67 1.59 1r22B1 ARG 81 HG3 -0.14 0.13 0.28 -0.04 1.67 1.90 1r22B1 ARG 81 HD2 -0.06 -0.04 0.01 -0.04 3.22 3.08 1r22B1 ARG 81 HD3 -0.19 -0.01 0.06 -0.04 3.22 3.04 1r22B1 SER 82 H -0.09 0.31 -0.07 -0.55 8.46 8.07 1r22B1 SER 82 HA -0.04 0.08 0.60 -0.75 4.49 4.39 1r22B1 SER 82 HB2 -0.04 0.02 0.10 -0.04 3.95 3.99 1r22B1 SER 82 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 1r22B1 LEU 83 H -0.05 0.21 -0.33 -0.55 8.37 7.66 1r22B1 LEU 83 HA -0.05 0.06 0.50 -0.75 4.35 4.11 1r22B1 LEU 83 HB2 -0.05 0.08 0.09 -0.04 1.64 1.73 1r22B1 LEU 83 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.48 1r22B1 LEU 83 HG -0.05 0.07 -0.02 -0.04 1.64 1.59 1r22B1 LEU 83 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.71 1r22B1 LEU 83 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.68 1r22B1 ARG 84 H 0.01 0.45 -0.23 -0.55 8.46 8.15 1r22B1 ARG 84 HA 0.11 0.16 0.61 -0.75 4.34 4.47 1r22B1 ARG 84 HB2 0.05 0.12 0.21 -0.04 1.90 2.24 1r22B1 ARG 84 HB3 0.11 -0.03 -0.09 -0.04 1.80 1.75 1r22B1 ARG 84 HG2 0.28 -0.04 -0.06 -0.04 1.67 1.82 1r22B1 ARG 84 HG3 0.24 -0.01 -0.06 -0.04 1.67 1.79 1r22B1 ARG 84 HD2 0.18 -0.07 -0.10 -0.04 3.22 3.19 1r22B1 ARG 84 HD3 0.05 0.03 -0.18 -0.04 3.22 3.07 1r22B1 ASN 85 H 0.02 0.61 0.09 -0.55 8.53 8.70 1r22B1 ASN 85 HA 0.03 0.03 0.48 -0.75 4.76 4.55 1r22B1 ASN 85 HB2 0.00 0.07 0.19 -0.04 2.88 3.10 1r22B1 ASN 85 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 1r22B1 ASN 85 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 1r22B1 ASN 85 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 1r22B1 LEU 86 H 0.01 0.45 -0.31 -0.55 8.37 7.97 1r22B1 LEU 86 HA 0.07 0.10 0.68 -0.75 4.35 4.44 1r22B1 LEU 86 HB2 -0.04 0.16 0.11 -0.04 1.64 1.82 1r22B1 LEU 86 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 1r22B1 LEU 86 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1r22B1 LEU 86 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 1r22B1 LEU 86 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1r22B1 ARG 87 H 0.06 0.40 -0.64 -0.55 8.46 7.72 1r22B1 ARG 87 HA 0.07 0.18 0.43 -0.75 4.34 4.27 1r22B1 ARG 87 HB2 0.10 0.01 0.03 -0.04 1.90 2.00 1r22B1 ARG 87 HB3 0.06 -0.08 0.11 -0.04 1.80 1.85 1r22B1 ARG 87 HG2 0.05 0.10 -0.04 -0.04 1.67 1.74 1r22B1 ARG 87 HG3 0.06 -0.00 -0.44 -0.04 1.67 1.25 1r22B1 ARG 87 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 1r22B1 ARG 87 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 1r22B1 LEU 88 H 0.03 0.34 -0.11 -0.55 8.37 8.08 1r22B1 LEU 88 HA 0.07 0.03 0.80 -0.75 4.35 4.50 1r22B1 LEU 88 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 1r22B1 LEU 88 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1r22B1 LEU 88 HG -0.13 0.05 -0.04 -0.04 1.64 1.48 1r22B1 LEU 88 HD13 -0.30 -0.00 -0.07 -0.04 0.93 0.52 1r22B1 LEU 88 HD23 -0.40 -0.01 -0.02 -0.04 0.89 0.42 1r22B1 VAL 89 H 0.07 0.44 0.07 -0.55 8.24 8.26 1r22B1 VAL 89 HA 0.09 0.14 0.89 -0.75 4.13 4.50 1r22B1 VAL 89 HB 0.22 0.13 0.07 -0.04 2.12 2.50 1r22B1 VAL 89 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 1r22B1 VAL 89 HG23 0.18 -0.03 -0.32 -0.04 0.95 0.75 1r22B1 SER 90 H 0.10 0.47 0.12 -0.55 8.46 8.60 1r22B1 SER 90 HA 0.10 0.17 0.62 -0.75 4.49 4.63 1r22B1 SER 90 HB2 -0.12 -0.03 0.14 -0.04 3.95 3.89 1r22B1 SER 90 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 1r22B1 TYR 91 H -0.45 0.25 0.17 -0.55 8.29 7.71 1r22B1 TYR 91 HA -0.21 0.28 1.05 -0.75 4.56 4.93 1r22B1 TYR 91 HB2 -0.61 0.03 -0.17 -0.04 3.06 2.28 1r22B1 TYR 91 HB3 -1.15 -0.02 -0.32 -0.04 2.98 1.45 1r22B1 TYR 91 HD2 -0.14 -0.01 -0.29 -0.04 7.15 6.67 1r22B1 TYR 91 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 1r22B1 ARG 92 H 0.03 0.68 0.32 -0.55 8.46 8.94 1r22B1 ARG 92 HA -0.06 0.15 0.83 -0.75 4.34 4.51 1r22B1 ARG 92 HB2 0.03 0.07 0.04 -0.04 1.90 2.00 1r22B1 ARG 92 HB3 -0.01 0.02 0.02 -0.04 1.80 1.78 1r22B1 ARG 92 HG2 0.11 0.06 0.03 -0.04 1.67 1.83 1r22B1 ARG 92 HG3 0.18 -0.07 -0.25 -0.04 1.67 1.49 1r22B1 ARG 92 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1r22B1 ARG 92 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.07 1r22B1 LYS 93 H 0.05 0.16 0.12 -0.55 8.42 8.20 1r22B1 LYS 93 HA 0.07 0.27 0.97 -0.75 4.32 4.88 1r22B1 LYS 93 HB2 0.03 0.15 0.06 -0.04 1.87 2.07 1r22B1 LYS 93 HB3 0.07 -0.04 0.04 -0.04 1.79 1.82 1r22B1 LYS 93 HG2 0.04 -0.05 0.13 -0.04 1.46 1.54 1r22B1 LYS 93 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.42 1r22B1 LYS 93 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 1r22B1 LYS 93 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 1r22B1 LYS 93 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.02 1r22B1 LYS 93 HE3 0.06 -0.01 0.02 -0.04 2.99 3.01 1r22B1 GLN 94 H 0.11 0.63 0.07 -0.55 8.47 8.73 1r22B1 GLN 94 HA 0.10 0.13 0.53 -0.75 4.36 4.37 1r22B1 GLN 94 HB2 0.23 0.05 -0.04 -0.04 2.15 2.35 1r22B1 GLN 94 HB3 0.37 -0.07 0.10 -0.04 2.02 2.38 1r22B1 GLN 94 HG2 0.15 -0.04 -0.17 -0.04 2.40 2.29 1r22B1 GLN 94 HG3 0.09 0.04 0.01 -0.04 2.39 2.49 1r22B1 GLN 94 HE21 0.00 0.02 -0.03 -0.04 6.97 6.93 1r22B1 GLN 94 HE22 0.08 -0.03 -0.04 -0.04 7.69 7.65 1r22B1 GLY 95 H 0.07 0.17 -0.01 -0.55 8.43 8.12 1r22B1 GLY 95 HA2 0.04 0.06 0.33 -0.51 4.01 3.94 1r22B1 GLY 95 HA3 0.08 0.00 0.56 -0.51 4.01 4.14 1r22B1 ARG 96 H -0.01 0.12 0.24 -0.55 8.46 8.26 1r22B1 ARG 96 HA -0.08 0.22 0.76 -0.75 4.34 4.49 1r22B1 ARG 96 HB2 -0.15 0.01 0.14 -0.04 1.90 1.86 1r22B1 ARG 96 HB3 -0.08 -0.01 0.05 -0.04 1.80 1.71 1r22B1 ARG 96 HG2 -0.23 -0.03 0.10 -0.04 1.67 1.48 1r22B1 ARG 96 HG3 -0.48 -0.01 -0.10 -0.04 1.67 1.04 1r22B1 ARG 96 HD2 -0.09 0.00 0.01 -0.04 3.22 3.10 1r22B1 ARG 96 HD3 -0.11 0.01 0.01 -0.04 3.22 3.09 1r22B1 HIS 97 H 0.01 0.51 -0.06 -0.55 8.41 8.33 1r22B1 HIS 97 HA -0.17 -0.00 0.61 -0.75 4.63 4.31 1r22B1 HIS 97 HB2 -0.11 0.13 0.14 -0.04 3.26 3.38 1r22B1 HIS 97 HB3 -0.70 -0.04 -0.00 -0.04 3.20 2.42 1r22B1 HIS 97 HD2 -0.10 -0.07 0.02 -0.04 6.97 6.78 1r22B1 HIS 97 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1r22B1 VAL 98 H -0.16 0.11 0.20 -0.55 8.24 7.84 1r22B1 VAL 98 HA -0.07 0.34 0.86 -0.75 4.13 4.51 1r22B1 VAL 98 HB -0.06 -0.12 0.13 -0.04 2.12 2.03 1r22B1 VAL 98 HG13 -0.30 0.01 -0.22 -0.04 0.97 0.42 1r22B1 VAL 98 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 1r22B1 TYR 99 H 0.05 0.83 0.23 -0.55 8.29 8.86 1r22B1 TYR 99 HA 0.11 0.09 0.57 -0.75 4.56 4.58 1r22B1 TYR 99 HB2 0.02 -0.01 0.01 -0.04 3.06 3.03 1r22B1 TYR 99 HB3 0.04 0.08 -0.18 -0.04 2.98 2.87 1r22B1 TYR 99 HD2 0.05 -0.01 -0.32 -0.04 7.15 6.83 1r22B1 TYR 99 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 1r22B1 TYR 100 H 0.37 0.84 0.37 -0.55 8.29 9.31 1r22B1 TYR 100 HA 0.15 0.25 0.92 -0.75 4.56 5.12 1r22B1 TYR 100 HB2 0.06 0.09 0.13 -0.04 3.06 3.30 1r22B1 TYR 100 HB3 0.06 0.03 -0.03 -0.04 2.98 3.00 1r22B1 TYR 100 HD2 0.05 0.05 -0.09 -0.04 7.15 7.12 1r22B1 TYR 100 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 1r22B1 GLN 101 H 0.17 0.72 0.37 -0.55 8.47 9.18 1r22B1 GLN 101 HA 0.08 0.16 0.66 -0.75 4.36 4.52 1r22B1 GLN 101 HB2 0.04 -0.03 -0.12 -0.04 2.15 2.00 1r22B1 GLN 101 HB3 0.03 0.14 0.00 -0.04 2.02 2.15 1r22B1 GLN 101 HG2 0.05 0.04 -0.02 -0.04 2.40 2.43 1r22B1 GLN 101 HG3 0.06 -0.08 -0.45 -0.04 2.39 1.88 1r22B1 GLN 101 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1r22B1 GLN 101 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 1r22B1 LEU 102 H 0.03 0.26 0.02 -0.55 8.37 8.13 1r22B1 LEU 102 HA 0.04 0.20 0.74 -0.75 4.35 4.57 1r22B1 LEU 102 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.61 1r22B1 LEU 102 HB3 0.03 -0.08 -0.04 -0.04 1.64 1.51 1r22B1 LEU 102 HG -0.03 0.08 -0.22 -0.04 1.64 1.43 1r22B1 LEU 102 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.73 1r22B1 LEU 102 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1r22B1 GLN 103 H 0.05 0.54 0.05 -0.55 8.47 8.57 1r22B1 GLN 103 HA 0.03 -0.01 0.04 -0.75 4.36 3.67 1r22B1 GLN 103 HB2 0.06 -0.01 -0.55 -0.04 2.15 1.60 1r22B1 GLN 103 HB3 0.06 0.00 -0.01 -0.04 2.02 2.03 1r22B1 GLN 103 HG2 0.05 0.21 -0.00 -0.04 2.40 2.62 1r22B1 GLN 103 HG3 0.01 -0.13 -0.30 -0.04 2.39 1.93 1r22B1 GLN 103 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 1r22B1 GLN 103 HE22 -0.01 -0.07 -0.12 -0.04 7.69 7.45 1r22B1 ASP 104 H 0.01 0.13 -0.03 -0.55 8.40 7.97 1r22B1 ASP 104 HA -0.00 0.24 0.53 -0.75 4.63 4.64 1r22B1 ASP 104 HB2 -0.15 -0.08 0.16 -0.04 2.71 2.60 1r22B1 ASP 104 HB3 -0.06 0.24 -0.27 -0.04 2.70 2.57 1r22B1 HIS 105 H -0.01 0.23 0.14 -0.55 8.41 8.22 1r22B1 HIS 105 HA -0.01 0.09 0.26 -0.75 4.63 4.22 1r22B1 HIS 105 HB2 -0.04 0.04 0.08 -0.04 3.26 3.31 1r22B1 HIS 105 HB3 -0.06 0.07 0.13 -0.04 3.20 3.30 1r22B1 HIS 105 HD2 -0.10 0.02 -0.18 -0.04 6.97 6.66 1r22B1 HIS 105 HE1 -0.17 0.05 0.02 -0.04 7.75 7.61 1r22B1 HIS 106 H -0.80 0.10 -0.22 -0.55 8.41 6.94 1r22B1 HIS 106 HA -0.00 0.09 0.66 -0.75 4.63 4.62 1r22B1 HIS 106 HB2 -0.11 0.01 0.04 -0.04 3.26 3.17 1r22B1 HIS 106 HB3 -0.05 0.05 0.02 -0.04 3.20 3.19 1r22B1 HIS 106 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 1r22B1 HIS 106 HE1 -0.09 0.03 -0.00 -0.04 7.75 7.65 1r22B1 ILE 107 H 0.07 0.23 -0.13 -0.55 8.25 7.87 1r22B1 ILE 107 HA 0.16 0.07 0.43 -0.75 4.18 4.10 1r22B1 ILE 107 HB 0.07 -0.02 0.14 -0.04 1.89 2.04 1r22B1 ILE 107 HG12 0.09 -0.15 0.10 -0.04 1.49 1.50 1r22B1 ILE 107 HG13 0.10 0.14 0.19 -0.04 1.21 1.60 1r22B1 ILE 107 HG23 0.07 0.10 0.10 -0.04 0.93 1.16 1r22B1 ILE 107 HD13 0.26 0.02 -0.06 -0.04 0.88 1.05 1r22B1 VAL 108 H 0.09 0.24 -0.20 -0.55 8.24 7.82 1r22B1 VAL 108 HA 0.11 0.09 0.36 -0.75 4.13 3.94 1r22B1 VAL 108 HB 0.10 0.03 0.14 -0.04 2.12 2.35 1r22B1 VAL 108 HG13 0.08 0.01 -0.04 -0.04 0.97 0.98 1r22B1 VAL 108 HG23 0.05 0.03 -0.07 -0.04 0.95 0.93 1r22B1 ALA 109 H 0.13 0.50 -0.15 -0.55 8.40 8.34 1r22B1 ALA 109 HA 0.11 -0.00 0.34 -0.75 4.34 4.03 1r22B1 ALA 109 HB3 0.13 0.01 0.14 -0.04 1.41 1.64 1r22B1 LEU 110 H 0.15 0.56 0.05 -0.55 8.37 8.58 1r22B1 LEU 110 HA 0.13 -0.03 0.46 -0.75 4.35 4.16 1r22B1 LEU 110 HB2 0.18 0.17 0.18 -0.04 1.64 2.13 1r22B1 LEU 110 HB3 0.19 0.10 0.11 -0.04 1.64 2.00 1r22B1 LEU 110 HG 0.27 -0.04 0.02 -0.04 1.64 1.85 1r22B1 LEU 110 HD13 0.38 -0.01 -0.04 -0.04 0.93 1.21 1r22B1 LEU 110 HD23 0.21 0.00 -0.15 -0.04 0.89 0.92 1r22B1 TYR 111 H 0.23 0.56 -0.28 -0.55 8.29 8.25 1r22B1 TYR 111 HA 0.06 0.02 0.40 -0.75 4.56 4.29 1r22B1 TYR 111 HB2 0.05 -0.01 0.08 -0.04 3.06 3.13 1r22B1 TYR 111 HB3 0.05 0.11 0.14 -0.04 2.98 3.24 1r22B1 TYR 111 HD2 0.03 -0.00 -0.11 -0.04 7.15 7.03 1r22B1 TYR 111 HE2 0.02 0.01 -0.04 -0.04 6.85 6.81 1r22B1 GLN 112 H 0.16 0.55 0.03 -0.55 8.47 8.67 1r22B1 GLN 112 HA -0.03 0.04 0.46 -0.75 4.36 4.07 1r22B1 GLN 112 HB2 0.16 0.07 0.14 -0.04 2.15 2.48 1r22B1 GLN 112 HB3 0.08 -0.01 0.14 -0.04 2.02 2.19 1r22B1 GLN 112 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.40 1r22B1 GLN 112 HG3 0.04 -0.04 -0.07 -0.04 2.39 2.28 1r22B1 GLN 112 HE21 0.06 0.03 0.01 -0.04 6.97 7.03 1r22B1 GLN 112 HE22 0.02 -0.04 0.02 -0.04 7.69 7.66 1r22B1 ASN 113 H 0.04 0.72 0.02 -0.55 8.53 8.76 1r22B1 ASN 113 HA 0.02 -0.02 0.37 -0.75 4.76 4.37 1r22B1 ASN 113 HB2 0.04 0.21 0.11 -0.04 2.88 3.20 1r22B1 ASN 113 HB3 0.01 -0.04 0.00 -0.04 2.79 2.72 1r22B1 ASN 113 HD21 0.05 -0.06 0.01 -0.04 7.03 6.98 1r22B1 ASN 113 HD22 0.07 0.20 0.02 -0.04 7.74 7.99 1r22B1 ALA 114 H -0.04 0.43 -0.28 -0.55 8.40 7.97 1r22B1 ALA 114 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1r22B1 ALA 114 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1r22B1 LEU 115 H -0.24 0.55 -0.09 -0.55 8.37 8.05 1r22B1 LEU 115 HA -0.13 0.04 0.51 -0.75 4.35 4.02 1r22B1 LEU 115 HB2 -0.54 0.06 0.16 -0.04 1.64 1.27 1r22B1 LEU 115 HB3 -0.22 0.05 0.19 -0.04 1.64 1.62 1r22B1 LEU 115 HG -0.06 -0.02 -0.13 -0.04 1.64 1.39 1r22B1 LEU 115 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.85 1r22B1 LEU 115 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1r22B1 ASP 116 H -0.04 0.65 -0.06 -0.55 8.40 8.40 1r22B1 ASP 116 HA -0.01 0.02 0.32 -0.75 4.63 4.20 1r22B1 ASP 116 HB2 0.02 0.07 0.11 -0.04 2.71 2.87 1r22B1 ASP 116 HB3 0.02 -0.06 -0.03 -0.04 2.70 2.59 1r22B1 HIS 117 H 0.10 0.55 -0.11 -0.55 8.41 8.40 1r22B1 HIS 117 HA -0.02 -0.03 0.44 -0.75 4.63 4.27 1r22B1 HIS 117 HB2 -0.02 0.03 0.13 -0.04 3.26 3.36 1r22B1 HIS 117 HB3 -0.03 0.10 0.09 -0.04 3.20 3.32 1r22B1 HIS 117 HD2 -0.03 0.02 -0.09 -0.04 6.97 6.83 1r22B1 HIS 117 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 1r22B1 LEU 118 H 0.02 0.36 -0.40 -0.55 8.37 7.81 1r22B1 LEU 118 HA -0.07 0.02 0.56 -0.75 4.35 4.10 1r22B1 LEU 118 HB2 -0.01 0.06 0.17 -0.04 1.64 1.81 1r22B1 LEU 118 HB3 -0.03 0.16 0.20 -0.04 1.64 1.92 1r22B1 LEU 118 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 1r22B1 LEU 118 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 1r22B1 LEU 118 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1r22B1 GLN 119 H -0.03 0.30 -0.18 -0.55 8.47 8.01 1r22B1 GLN 119 HA -0.03 0.15 0.60 -0.75 4.36 4.32 1r22B1 GLN 119 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 1r22B1 GLN 119 HB3 -0.01 -0.09 0.13 -0.04 2.02 2.01 1r22B1 GLN 119 HG2 -0.02 -0.02 -0.09 -0.04 2.40 2.23 1r22B1 GLN 119 HG3 -0.03 0.17 0.02 -0.04 2.39 2.51 1r22B1 GLN 119 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 1r22B1 GLN 119 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 1r22B1 GLU 120 H -0.07 0.20 -0.42 -0.55 8.60 7.76 1r22B1 GLU 120 HA -0.02 0.00 0.39 -0.75 4.29 3.91 1r22B1 GLU 120 HB2 -0.01 -0.19 0.12 -0.04 2.09 1.96 1r22B1 GLU 120 HB3 -0.02 0.17 0.06 -0.04 1.99 2.16 1r22B1 GLU 120 HG2 -0.14 0.26 -0.11 -0.04 2.34 2.31 1r22B1 GLU 120 HG3 -0.07 -0.18 -0.32 -0.04 2.34 1.73 1r22B1 SER 121 H -0.02 0.00 0.12 -0.55 8.46 8.02 1r22B1 SER 121 HA -0.02 -0.03 0.35 -0.75 4.49 4.04 1r22B1 ARG 122 H -0.04 -0.02 -0.05 -0.55 8.46 7.79 1r22B1 ARG 122 HA -0.03 0.30 0.84 -0.75 4.34 4.70 1r22B1 ARG 122 HB2 -0.02 -0.05 -0.01 -0.04 1.90 1.77 1r22B1 ARG 122 HB3 -0.03 -0.01 0.07 -0.04 1.80 1.80 1r22B1 ARG 122 HG2 -0.03 0.04 0.06 -0.04 1.67 1.70 1r22B1 ARG 122 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1r22B1 ARG 122 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1r22B1 ARG 122 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17