============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 -5.245 -6.059 -18.928 -99.200 -91.000 HIS 8 0.900 -10.451 -9.519 -16.009 -99.200 -91.000 PHE 37 1.000 -27.175 -17.565 4.437 -99.200 -91.000 HIS 40 0.900 -24.777 -13.077 -8.341 -99.200 -91.000 PHE 51 1.000 -24.135 -24.428 -3.093 -99.200 -91.000 TYR 52 0.840 -19.259 -28.352 -12.118 -99.200 -91.000 PHE 55 1.000 -27.204 -24.323 -8.181 -99.200 -91.000 PHE 77 1.000 -24.393 -21.339 2.335 -99.200 -91.000 PHE 83 1.000 -12.929 -18.968 0.300 -99.200 -91.000 TYR 85 0.840 -20.997 -14.063 -4.401 -99.200 -91.000 TYR 105 0.840 -24.227 -30.066 2.731 -99.200 -91.000 HIS 110 0.900 -7.588 -26.095 -3.009 -99.200 -91.000 PHE 118 1.000 -8.675 -20.567 13.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r28A1 SER 7 HA 0.01 -0.02 0.21 -0.75 4.49 3.93 1r28A1 SER 7 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1r28A1 SER 7 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 1r28A1 GLN 8 H 0.01 0.15 0.05 -0.55 8.47 8.14 1r28A1 GLN 8 HA 0.02 0.23 1.16 -0.75 4.36 5.02 1r28A1 GLN 8 HB2 0.01 -0.01 -0.06 -0.04 2.15 2.05 1r28A1 GLN 8 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 1r28A1 GLN 8 HG2 0.03 0.00 -0.24 -0.04 2.40 2.15 1r28A1 GLN 8 HG3 0.02 0.04 -0.02 -0.04 2.39 2.38 1r28A1 GLN 8 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1r28A1 GLN 8 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.54 1r28A1 ILE 9 H 0.06 0.24 0.10 -0.55 8.25 8.10 1r28A1 ILE 9 HA 0.01 0.15 0.87 -0.75 4.18 4.45 1r28A1 ILE 9 HB 0.16 0.00 0.08 -0.04 1.89 2.09 1r28A1 ILE 9 HG12 0.01 0.00 -0.06 -0.04 1.49 1.40 1r28A1 ILE 9 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 1r28A1 ILE 9 HG23 -0.13 -0.02 -0.23 -0.04 0.93 0.51 1r28A1 ILE 9 HD13 0.02 -0.02 -0.38 -0.04 0.88 0.46 1r28A1 GLN 10 H -0.00 0.21 0.16 -0.55 8.47 8.29 1r28A1 GLN 10 HA 0.15 0.14 0.76 -0.75 4.36 4.65 1r28A1 GLN 10 HB2 0.02 0.03 0.13 -0.04 2.15 2.28 1r28A1 GLN 10 HB3 0.03 -0.03 -0.08 -0.04 2.02 1.90 1r28A1 GLN 10 HG2 0.05 0.04 -0.13 -0.04 2.40 2.32 1r28A1 GLN 10 HG3 0.03 0.03 -0.05 -0.04 2.39 2.36 1r28A1 GLN 10 HE21 0.04 0.01 -0.04 -0.04 6.97 6.93 1r28A1 GLN 10 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1r28A1 PHE 11 H 0.38 0.23 0.13 -0.55 8.34 8.53 1r28A1 PHE 11 HA 0.01 0.15 0.82 -0.75 4.62 4.85 1r28A1 PHE 11 HB2 -0.01 0.03 0.23 -0.04 3.15 3.36 1r28A1 PHE 11 HB3 0.06 -0.11 0.10 -0.04 3.06 3.07 1r28A1 PHE 11 HD2 -0.02 -0.03 -0.09 -0.04 7.28 7.11 1r28A1 PHE 11 HE2 -0.02 0.04 -0.07 -0.04 7.38 7.29 1r28A1 PHE 11 HZ -0.02 0.03 -0.04 -0.04 7.32 7.24 1r28A1 THR 12 H 0.01 0.29 0.14 -0.55 8.28 8.18 1r28A1 THR 12 HA 0.07 0.11 0.39 -0.75 4.39 4.20 1r28A1 THR 12 HB 0.02 0.04 0.07 -0.04 4.32 4.42 1r28A1 THR 12 HG23 -0.00 0.04 0.04 -0.04 1.22 1.26 1r28A1 ARG 13 H 0.10 0.07 -0.16 -0.55 8.46 7.93 1r28A1 ARG 13 HA 0.05 0.22 0.77 -0.75 4.34 4.62 1r28A1 ARG 13 HB2 0.08 -0.01 0.05 -0.04 1.90 1.98 1r28A1 ARG 13 HB3 0.06 0.01 0.03 -0.04 1.80 1.86 1r28A1 ARG 13 HG2 0.03 0.04 0.01 -0.04 1.67 1.71 1r28A1 ARG 13 HG3 0.03 0.05 -0.03 -0.04 1.67 1.68 1r28A1 ARG 13 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 1r28A1 ARG 13 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1r28A1 HIS 14 H 0.25 0.21 -0.33 -0.55 8.41 7.99 1r28A1 HIS 14 HA 0.04 0.04 0.29 -0.75 4.63 4.24 1r28A1 HIS 14 HB2 0.11 -0.06 0.14 -0.04 3.26 3.42 1r28A1 HIS 14 HB3 0.06 0.10 0.15 -0.04 3.20 3.47 1r28A1 HIS 14 HD2 -0.07 -0.01 0.02 -0.04 6.97 6.87 1r28A1 HIS 14 HE1 -0.06 0.04 -0.03 -0.04 7.75 7.65 1r28A1 ALA 15 H 0.06 0.22 -0.12 -0.55 8.40 8.02 1r28A1 ALA 15 HA -0.16 0.06 0.41 -0.75 4.34 3.90 1r28A1 ALA 15 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1r28A1 SER 16 H -0.02 0.17 -0.21 -0.55 8.46 7.85 1r28A1 SER 16 HA -0.05 0.09 0.45 -0.75 4.49 4.23 1r28A1 SER 16 HB2 -0.01 0.02 0.03 -0.04 3.95 3.94 1r28A1 SER 16 HB3 -0.01 0.02 0.08 -0.04 3.93 3.98 1r28A1 ASP 17 H -0.06 0.48 -0.14 -0.55 8.40 8.13 1r28A1 ASP 17 HA -0.03 0.04 0.48 -0.75 4.63 4.36 1r28A1 ASP 17 HB2 -0.08 0.10 0.14 -0.04 2.71 2.83 1r28A1 ASP 17 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.59 1r28A1 VAL 18 H -0.23 0.58 -0.06 -0.55 8.24 7.97 1r28A1 VAL 18 HA -0.13 -0.00 0.40 -0.75 4.13 3.64 1r28A1 VAL 18 HB -0.22 0.17 0.21 -0.04 2.12 2.24 1r28A1 VAL 18 HG13 -0.11 -0.01 -0.14 -0.04 0.97 0.67 1r28A1 VAL 18 HG23 -0.46 0.02 0.03 -0.04 0.95 0.49 1r28A1 LEU 19 H -0.10 0.51 -0.11 -0.55 8.37 8.12 1r28A1 LEU 19 HA -0.09 -0.01 0.43 -0.75 4.35 3.93 1r28A1 LEU 19 HB2 -0.10 0.01 0.11 -0.04 1.64 1.62 1r28A1 LEU 19 HB3 -0.07 0.06 0.13 -0.04 1.64 1.72 1r28A1 LEU 19 HG -0.07 0.26 -0.11 -0.04 1.64 1.68 1r28A1 LEU 19 HD13 -0.19 0.02 0.06 -0.04 0.93 0.78 1r28A1 LEU 19 HD23 -0.13 -0.01 -0.19 -0.04 0.89 0.52 1r28A1 LEU 20 H -0.04 0.62 -0.11 -0.55 8.37 8.29 1r28A1 LEU 20 HA 0.00 0.05 0.47 -0.75 4.35 4.12 1r28A1 LEU 20 HB2 -0.01 0.02 0.17 -0.04 1.64 1.79 1r28A1 LEU 20 HB3 -0.02 0.12 0.29 -0.04 1.64 1.99 1r28A1 LEU 20 HG -0.00 -0.03 -0.25 -0.04 1.64 1.32 1r28A1 LEU 20 HD13 0.01 -0.01 0.05 -0.04 0.93 0.94 1r28A1 LEU 20 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1r28A1 ASN 21 H -0.03 0.72 -0.07 -0.55 8.53 8.61 1r28A1 ASN 21 HA -0.01 -0.03 0.45 -0.75 4.76 4.42 1r28A1 ASN 21 HB2 -0.04 0.13 0.18 -0.04 2.88 3.10 1r28A1 ASN 21 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.69 1r28A1 ASN 21 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1r28A1 ASN 21 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.59 1r28A1 LEU 22 H -0.02 0.60 -0.14 -0.55 8.37 8.26 1r28A1 LEU 22 HA -0.05 -0.01 0.48 -0.75 4.35 4.01 1r28A1 LEU 22 HB2 -0.02 0.20 0.25 -0.04 1.64 2.02 1r28A1 LEU 22 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 1r28A1 LEU 22 HG -0.09 0.13 0.04 -0.04 1.64 1.69 1r28A1 LEU 22 HD13 -0.14 -0.03 -0.05 -0.04 0.93 0.68 1r28A1 LEU 22 HD23 -0.19 -0.03 0.02 -0.04 0.89 0.64 1r28A1 ASN 23 H 0.09 0.62 -0.15 -0.55 8.53 8.54 1r28A1 ASN 23 HA 0.11 -0.03 0.49 -0.75 4.76 4.58 1r28A1 ASN 23 HB2 0.16 0.30 0.21 -0.04 2.88 3.51 1r28A1 ASN 23 HB3 0.05 0.12 0.18 -0.04 2.79 3.10 1r28A1 ASN 23 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 1r28A1 ASN 23 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 1r28A1 ARG 24 H 0.03 0.44 -0.10 -0.55 8.46 8.27 1r28A1 ARG 24 HA 0.00 0.01 0.52 -0.75 4.34 4.12 1r28A1 ARG 24 HB2 0.01 0.12 0.15 -0.04 1.90 2.13 1r28A1 ARG 24 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 1r28A1 ARG 24 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1r28A1 ARG 24 HG3 0.01 0.27 0.04 -0.04 1.67 1.95 1r28A1 ARG 24 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1r28A1 ARG 24 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 1r28A1 LEU 25 H 0.03 0.54 -0.20 -0.55 8.37 8.19 1r28A1 LEU 25 HA 0.04 -0.03 0.37 -0.75 4.35 3.97 1r28A1 LEU 25 HB2 0.02 0.21 0.19 -0.04 1.64 2.02 1r28A1 LEU 25 HB3 0.12 0.14 0.04 -0.04 1.64 1.89 1r28A1 LEU 25 HG -0.01 0.18 0.07 -0.04 1.64 1.83 1r28A1 LEU 25 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1r28A1 LEU 25 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1r28A1 ARG 26 H 0.08 0.36 -0.31 -0.55 8.46 8.03 1r28A1 ARG 26 HA -0.02 -0.01 0.39 -0.75 4.34 3.94 1r28A1 ARG 26 HB2 -0.27 0.00 0.14 -0.04 1.90 1.73 1r28A1 ARG 26 HB3 -0.25 0.17 0.20 -0.04 1.80 1.88 1r28A1 ARG 26 HG2 -0.22 -0.00 -0.12 -0.04 1.67 1.28 1r28A1 ARG 26 HG3 -0.28 -0.02 0.03 -0.04 1.67 1.35 1r28A1 ARG 26 HD2 -0.43 0.06 0.05 -0.04 3.22 2.86 1r28A1 ARG 26 HD3 -1.64 -0.09 0.04 -0.04 3.22 1.49 1r28A1 SER 27 H -0.04 0.63 -0.00 -0.55 8.46 8.50 1r28A1 SER 27 HA -0.04 -0.02 0.40 -0.75 4.49 4.07 1r28A1 SER 27 HB2 -0.01 0.10 0.16 -0.04 3.95 4.15 1r28A1 SER 27 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.87 1r28A1 ARG 28 H -0.00 0.48 -0.31 -0.55 8.46 8.07 1r28A1 ARG 28 HA -0.01 0.10 0.68 -0.75 4.34 4.35 1r28A1 ARG 28 HB2 0.01 0.02 0.07 -0.04 1.90 1.95 1r28A1 ARG 28 HB3 -0.00 -0.06 0.14 -0.04 1.80 1.84 1r28A1 ARG 28 HG2 -0.01 -0.01 -0.07 -0.04 1.67 1.54 1r28A1 ARG 28 HG3 -0.00 0.13 0.01 -0.04 1.67 1.76 1r28A1 ARG 28 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1r28A1 ARG 28 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1r28A1 ASP 29 H -0.02 0.47 -0.56 -0.55 8.40 7.73 1r28A1 ASP 29 HA -0.05 0.02 0.32 -0.75 4.63 4.16 1r28A1 ASP 29 HB2 -0.04 0.03 -0.14 -0.04 2.71 2.53 1r28A1 ASP 29 HB3 -0.02 0.10 0.04 -0.04 2.70 2.77 1r28A1 ILE 30 H 0.04 0.64 -0.13 -0.55 8.25 8.25 1r28A1 ILE 30 HA 0.02 0.09 0.72 -0.75 4.18 4.26 1r28A1 ILE 30 HB 0.05 -0.02 0.13 -0.04 1.89 2.01 1r28A1 ILE 30 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 1r28A1 ILE 30 HG13 0.01 0.15 -0.15 -0.04 1.21 1.19 1r28A1 ILE 30 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1r28A1 ILE 30 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.81 1r28A1 LEU 31 H 0.03 0.18 0.18 -0.55 8.37 8.21 1r28A1 LEU 31 HA 0.03 0.05 0.29 -0.75 4.35 3.97 1r28A1 LEU 31 HB2 0.12 0.18 -0.18 -0.04 1.64 1.71 1r28A1 LEU 31 HB3 0.10 -0.06 0.17 -0.04 1.64 1.81 1r28A1 LEU 31 HG 0.03 -0.03 -0.09 -0.04 1.64 1.50 1r28A1 LEU 31 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.86 1r28A1 LEU 31 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1r28A1 THR 32 H -0.05 0.15 -0.63 -0.55 8.28 7.21 1r28A1 THR 32 HA -0.46 -0.02 0.29 -0.75 4.39 3.45 1r28A1 THR 32 HB -0.20 -0.02 0.02 -0.04 4.32 4.07 1r28A1 THR 32 HG23 -0.39 -0.01 -0.24 -0.04 1.22 0.54 1r28A1 ASP 33 H -0.13 0.27 0.41 -0.55 8.40 8.41 1r28A1 ASP 33 HA -0.05 0.20 0.89 -0.75 4.63 4.91 1r28A1 ASP 33 HB2 -0.08 0.04 0.23 -0.04 2.71 2.86 1r28A1 ASP 33 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.65 1r28A1 VAL 34 H -0.08 0.25 0.15 -0.55 8.24 8.00 1r28A1 VAL 34 HA -0.02 0.31 0.63 -0.75 4.13 4.29 1r28A1 VAL 34 HB -0.16 0.08 -0.36 -0.04 2.12 1.64 1r28A1 VAL 34 HG13 -0.05 -0.02 -0.36 -0.04 0.97 0.50 1r28A1 VAL 34 HG23 0.11 0.01 -0.28 -0.04 0.95 0.76 1r28A1 VAL 35 H 0.03 0.66 0.28 -0.55 8.24 8.67 1r28A1 VAL 35 HA 0.04 0.23 1.00 -0.75 4.13 4.65 1r28A1 VAL 35 HB 0.02 0.01 0.15 -0.04 2.12 2.26 1r28A1 VAL 35 HG13 0.03 -0.03 -0.30 -0.04 0.97 0.63 1r28A1 VAL 35 HG23 -0.00 -0.00 -0.16 -0.04 0.95 0.75 1r28A1 ILE 36 H 0.14 0.85 0.26 -0.55 8.25 8.94 1r28A1 ILE 36 HA 0.07 0.21 0.78 -0.75 4.18 4.49 1r28A1 ILE 36 HB 0.18 -0.00 0.13 -0.04 1.89 2.15 1r28A1 ILE 36 HG12 0.09 0.06 -0.12 -0.04 1.49 1.47 1r28A1 ILE 36 HG13 0.06 -0.04 -0.11 -0.04 1.21 1.09 1r28A1 ILE 36 HG23 -0.34 -0.01 -0.17 -0.04 0.93 0.37 1r28A1 ILE 36 HD13 0.10 -0.00 -0.22 -0.04 0.88 0.72 1r28A1 VAL 37 H 0.04 0.63 0.32 -0.55 8.24 8.67 1r28A1 VAL 37 HA 0.11 0.40 1.03 -0.75 4.13 4.91 1r28A1 VAL 37 HB 0.03 -0.05 0.03 -0.04 2.12 2.10 1r28A1 VAL 37 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.63 1r28A1 VAL 37 HG23 0.03 0.03 -0.27 -0.04 0.95 0.70 1r28A1 VAL 38 H 0.13 0.78 0.13 -0.55 8.24 8.74 1r28A1 VAL 38 HA -0.02 0.14 0.83 -0.75 4.13 4.32 1r28A1 VAL 38 HB 0.18 -0.04 -0.01 -0.04 2.12 2.21 1r28A1 VAL 38 HG13 -0.03 0.01 -0.38 -0.04 0.97 0.53 1r28A1 VAL 38 HG23 -0.36 0.01 -0.36 -0.04 0.95 0.20 1r28A1 SER 39 H -0.00 0.25 0.08 -0.55 8.46 8.24 1r28A1 SER 39 HA 0.01 0.06 0.35 -0.75 4.49 4.15 1r28A1 SER 39 HB2 0.05 0.08 -0.01 -0.04 3.95 4.02 1r28A1 SER 39 HB3 0.02 -0.01 0.28 -0.04 3.93 4.19 1r28A1 ARG 40 H 0.02 0.05 -0.37 -0.55 8.46 7.60 1r28A1 ARG 40 HA 0.01 -0.01 0.16 -0.75 4.34 3.75 1r28A1 ARG 40 HB2 0.00 0.29 0.11 -0.04 1.90 2.26 1r28A1 ARG 40 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.82 1r28A1 ARG 40 HG2 0.00 -0.01 -0.07 -0.04 1.67 1.55 1r28A1 ARG 40 HG3 0.00 -0.10 -0.39 -0.04 1.67 1.15 1r28A1 ARG 40 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.10 1r28A1 ARG 40 HD3 0.00 0.04 -0.08 -0.04 3.22 3.13 1r28A1 GLU 41 H 0.05 0.51 -0.70 -0.55 8.60 7.91 1r28A1 GLU 41 HA -0.07 0.05 0.59 -0.75 4.29 4.11 1r28A1 GLU 41 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1r28A1 GLU 41 HB3 0.17 0.03 0.15 -0.04 1.99 2.31 1r28A1 GLU 41 HG2 -0.05 -0.10 -0.04 -0.04 2.34 2.11 1r28A1 GLU 41 HG3 -0.63 0.08 -0.18 -0.04 2.34 1.57 1r28A1 GLN 42 H -0.17 0.14 0.18 -0.55 8.47 8.08 1r28A1 GLN 42 HA 0.03 0.23 0.85 -0.75 4.36 4.71 1r28A1 GLN 42 HB2 -0.09 -0.01 0.08 -0.04 2.15 2.08 1r28A1 GLN 42 HB3 -0.03 -0.01 -0.10 -0.04 2.02 1.85 1r28A1 GLN 42 HG2 -0.01 -0.02 -0.21 -0.04 2.40 2.13 1r28A1 GLN 42 HG3 -0.04 0.10 -0.02 -0.04 2.39 2.39 1r28A1 GLN 42 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1r28A1 GLN 42 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 1r28A1 PHE 43 H 0.23 0.59 0.22 -0.55 8.34 8.82 1r28A1 PHE 43 HA 0.05 0.15 0.93 -0.75 4.62 5.00 1r28A1 PHE 43 HB2 0.21 -0.02 0.14 -0.04 3.15 3.44 1r28A1 PHE 43 HB3 0.21 0.03 -0.05 -0.04 3.06 3.21 1r28A1 PHE 43 HD2 0.09 0.13 -0.10 -0.04 7.28 7.36 1r28A1 PHE 43 HE2 0.10 -0.03 -0.08 -0.04 7.38 7.33 1r28A1 PHE 43 HZ 0.15 -0.05 -0.11 -0.04 7.32 7.26 1r28A1 ARG 44 H 0.05 0.18 0.14 -0.55 8.46 8.28 1r28A1 ARG 44 HA 0.01 0.22 0.81 -0.75 4.34 4.63 1r28A1 ARG 44 HB2 -0.06 0.03 0.13 -0.04 1.90 1.96 1r28A1 ARG 44 HB3 -0.07 0.04 0.06 -0.04 1.80 1.79 1r28A1 ARG 44 HG2 -0.02 -0.03 -0.07 -0.04 1.67 1.51 1r28A1 ARG 44 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.59 1r28A1 ARG 44 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 1r28A1 ARG 44 HD3 -0.05 0.05 0.01 -0.04 3.22 3.18 1r28A1 ALA 45 H -0.07 0.56 0.36 -0.55 8.40 8.71 1r28A1 ALA 45 HA -0.19 0.15 0.57 -0.75 4.34 4.12 1r28A1 ALA 45 HB3 0.10 -0.00 -0.13 -0.04 1.41 1.33 1r28A1 HIS 46 H 0.23 0.23 0.13 -0.55 8.41 8.45 1r28A1 HIS 46 HA -0.04 0.14 0.89 -0.75 4.63 4.87 1r28A1 HIS 46 HB2 0.06 -0.13 0.16 -0.04 3.26 3.31 1r28A1 HIS 46 HB3 -0.01 0.05 0.08 -0.04 3.20 3.28 1r28A1 HIS 46 HD2 0.00 0.21 -0.18 -0.04 6.97 6.96 1r28A1 HIS 46 HE1 0.02 0.02 -0.18 -0.04 7.75 7.56 1r28A1 LYS 47 H -0.15 0.28 0.09 -0.55 8.42 8.09 1r28A1 LYS 47 HA -0.31 0.05 0.27 -0.75 4.32 3.57 1r28A1 LYS 47 HB2 -0.35 -0.01 0.10 -0.04 1.87 1.57 1r28A1 LYS 47 HB3 -0.84 0.05 -0.02 -0.04 1.79 0.95 1r28A1 LYS 47 HG2 -1.53 -0.03 -0.04 -0.04 1.46 -0.18 1r28A1 LYS 47 HG3 -0.45 -0.05 -0.04 -0.04 1.46 0.88 1r28A1 LYS 47 HD2 -0.37 -0.07 0.06 -0.04 1.69 1.27 1r28A1 LYS 47 HD3 -0.89 0.04 0.05 -0.04 1.68 0.84 1r28A1 LYS 47 HE2 -0.27 0.00 0.02 -0.04 2.99 2.70 1r28A1 LYS 47 HE3 -0.22 0.14 0.07 -0.04 2.99 2.93 1r28A1 THR 48 H -0.05 0.11 -0.23 -0.55 8.28 7.56 1r28A1 THR 48 HA -0.01 0.12 0.36 -0.75 4.39 4.11 1r28A1 THR 48 HB -0.02 0.05 -0.02 -0.04 4.32 4.28 1r28A1 THR 48 HG23 -0.04 0.02 0.00 -0.04 1.22 1.16 1r28A1 VAL 49 H -0.00 0.19 -0.19 -0.55 8.24 7.69 1r28A1 VAL 49 HA -0.13 0.10 0.46 -0.75 4.13 3.81 1r28A1 VAL 49 HB -0.09 0.03 0.12 -0.04 2.12 2.14 1r28A1 VAL 49 HG13 -0.87 0.02 -0.17 -0.04 0.97 -0.09 1r28A1 VAL 49 HG23 -0.20 0.00 0.01 -0.04 0.95 0.72 1r28A1 LEU 50 H -0.00 0.37 -0.16 -0.55 8.37 8.04 1r28A1 LEU 50 HA 0.05 0.02 0.28 -0.75 4.35 3.94 1r28A1 LEU 50 HB2 0.09 0.22 0.07 -0.04 1.64 1.98 1r28A1 LEU 50 HB3 -0.47 -0.08 -0.06 -0.04 1.64 0.99 1r28A1 LEU 50 HG -0.05 0.12 -0.16 -0.04 1.64 1.51 1r28A1 LEU 50 HD13 -0.46 -0.00 -0.17 -0.04 0.93 0.26 1r28A1 LEU 50 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1r28A1 MET 51 H 0.14 0.53 -0.25 -0.55 8.47 8.34 1r28A1 MET 51 HA 0.31 -0.01 0.29 -0.75 4.52 4.35 1r28A1 MET 51 HB2 0.12 0.08 0.06 -0.04 2.15 2.36 1r28A1 MET 51 HB3 0.19 -0.03 -0.06 -0.04 2.03 2.08 1r28A1 MET 51 HG2 0.26 0.08 -0.19 -0.04 2.63 2.75 1r28A1 MET 51 HG3 0.35 0.19 -0.06 -0.04 2.56 3.00 1r28A1 MET 51 HE3 -0.30 0.02 -0.07 -0.04 2.10 1.70 1r28A1 ALA 52 H 0.07 0.40 -0.28 -0.55 8.40 8.04 1r28A1 ALA 52 HA 0.08 0.02 0.41 -0.75 4.34 4.10 1r28A1 ALA 52 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 1r28A1 CYS 53 H 0.08 0.21 -0.55 -0.55 8.50 7.70 1r28A1 CYS 53 HA 0.01 0.16 0.94 -0.75 4.58 4.94 1r28A1 CYS 53 HB2 0.06 0.03 -0.00 -0.04 2.97 3.02 1r28A1 CYS 53 HB3 0.04 -0.10 0.05 -0.04 2.97 2.92 1r28A1 SER 54 H 0.18 0.38 0.02 -0.55 8.46 8.49 1r28A1 SER 54 HA 0.07 0.19 1.01 -0.75 4.49 5.01 1r28A1 SER 54 HB2 0.17 0.01 -0.07 -0.04 3.95 4.02 1r28A1 SER 54 HB3 0.42 0.13 0.13 -0.04 3.93 4.57 1r28A1 GLY 55 H 0.00 0.52 0.31 -0.55 8.43 8.72 1r28A1 GLY 55 HA2 0.04 0.06 0.47 -0.51 4.01 4.06 1r28A1 GLY 55 HA3 -0.02 0.06 0.45 -0.51 4.01 3.99 1r28A1 LEU 56 H -0.14 0.52 -0.08 -0.55 8.37 8.12 1r28A1 LEU 56 HA -0.18 0.07 0.42 -0.75 4.35 3.90 1r28A1 LEU 56 HB2 -0.40 0.18 0.08 -0.04 1.64 1.46 1r28A1 LEU 56 HB3 -0.58 -0.06 0.12 -0.04 1.64 1.08 1r28A1 LEU 56 HG -0.52 -0.04 -0.24 -0.04 1.64 0.79 1r28A1 LEU 56 HD13 -0.30 -0.00 0.03 -0.04 0.93 0.62 1r28A1 LEU 56 HD23 -0.91 0.03 -0.07 -0.04 0.89 -0.11 1r28A1 PHE 57 H -0.24 0.16 -0.12 -0.55 8.34 7.59 1r28A1 PHE 57 HA -0.33 -0.00 0.34 -0.75 4.62 3.87 1r28A1 PHE 57 HB2 0.09 0.27 -0.11 -0.04 3.15 3.36 1r28A1 PHE 57 HB3 0.17 -0.03 -0.24 -0.04 3.06 2.92 1r28A1 PHE 57 HD2 -0.12 0.07 -0.03 -0.04 7.28 7.15 1r28A1 PHE 57 HE2 0.17 0.01 -0.10 -0.04 7.38 7.42 1r28A1 PHE 57 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.32 1r28A1 TYR 58 H 0.21 0.50 -0.37 -0.55 8.29 8.08 1r28A1 TYR 58 HA 0.13 -0.01 0.41 -0.75 4.56 4.33 1r28A1 TYR 58 HB2 0.05 0.23 0.16 -0.04 3.06 3.47 1r28A1 TYR 58 HB3 0.01 0.08 0.15 -0.04 2.98 3.18 1r28A1 TYR 58 HD2 0.03 0.08 -0.15 -0.04 7.15 7.07 1r28A1 TYR 58 HE2 0.02 -0.02 -0.05 -0.04 6.85 6.76 1r28A1 SER 59 H 0.08 0.49 -0.13 -0.55 8.46 8.35 1r28A1 SER 59 HA 0.05 0.01 0.47 -0.75 4.49 4.26 1r28A1 SER 59 HB2 -0.05 0.14 0.22 -0.04 3.95 4.22 1r28A1 SER 59 HB3 -0.03 -0.08 0.00 -0.04 3.93 3.78 1r28A1 ILE 60 H -0.14 0.61 -0.03 -0.55 8.25 8.14 1r28A1 ILE 60 HA -0.13 -0.01 0.39 -0.75 4.18 3.68 1r28A1 ILE 60 HB -0.57 0.01 0.11 -0.04 1.89 1.39 1r28A1 ILE 60 HG12 -0.17 -0.04 -0.02 -0.04 1.49 1.22 1r28A1 ILE 60 HG13 -0.22 0.19 -0.00 -0.04 1.21 1.14 1r28A1 ILE 60 HG23 -0.38 -0.00 -0.18 -0.04 0.93 0.32 1r28A1 ILE 60 HD13 -0.23 -0.04 -0.17 -0.04 0.88 0.40 1r28A1 PHE 61 H -0.21 0.61 -0.11 -0.55 8.34 8.08 1r28A1 PHE 61 HA -0.02 0.12 0.42 -0.75 4.62 4.39 1r28A1 PHE 61 HB2 -0.06 0.11 0.04 -0.04 3.15 3.20 1r28A1 PHE 61 HB3 -0.05 -0.03 0.05 -0.04 3.06 2.99 1r28A1 PHE 61 HD2 0.02 0.08 -0.12 -0.04 7.28 7.23 1r28A1 PHE 61 HE2 -0.11 -0.00 -0.11 -0.04 7.38 7.11 1r28A1 PHE 61 HZ -0.05 -0.05 -0.16 -0.04 7.32 7.02 1r28A1 THR 62 H -0.08 0.33 -0.37 -0.55 8.28 7.61 1r28A1 THR 62 HA -0.07 0.07 0.62 -0.75 4.39 4.25 1r28A1 THR 62 HB -0.14 0.09 0.13 -0.04 4.32 4.36 1r28A1 THR 62 HG23 -0.02 -0.05 -0.01 -0.04 1.22 1.11 1r28A1 ASP 63 H -0.01 0.34 -0.36 -0.55 8.40 7.82 1r28A1 ASP 63 HA 0.00 -0.02 0.54 -0.75 4.63 4.39 1r28A1 ASP 63 HB2 -0.01 0.10 0.17 -0.04 2.71 2.92 1r28A1 ASP 63 HB3 -0.01 0.36 0.28 -0.04 2.70 3.30 1r28A1 GLN 64 H 0.01 0.18 0.22 -0.55 8.47 8.34 1r28A1 GLN 64 HA 0.02 0.12 0.28 -0.75 4.36 4.02 1r28A1 GLN 64 HB2 0.01 -0.06 0.15 -0.04 2.15 2.20 1r28A1 GLN 64 HB3 0.01 0.02 0.02 -0.04 2.02 2.02 1r28A1 GLN 64 HG2 0.01 0.07 0.15 -0.04 2.40 2.58 1r28A1 GLN 64 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 1r28A1 GLN 64 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1r28A1 GLN 64 HE22 0.00 0.04 0.06 -0.04 7.69 7.75 1r28A1 LEU 65 H 0.01 0.06 -0.19 -0.55 8.37 7.71 1r28A1 LEU 65 HA 0.02 0.06 0.37 -0.75 4.35 4.05 1r28A1 LEU 65 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1r28A1 LEU 65 HB3 0.01 -0.00 0.04 -0.04 1.64 1.64 1r28A1 LEU 65 HG 0.01 0.04 -0.15 -0.04 1.64 1.50 1r28A1 LEU 65 HD13 0.01 0.00 0.07 -0.04 0.93 0.97 1r28A1 LEU 65 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1r28A1 LYS 66 H 0.03 0.37 -0.26 -0.55 8.42 8.01 1r28A1 LYS 66 HA 0.06 0.14 0.96 -0.75 4.32 4.72 1r28A1 LYS 66 HB2 0.03 0.29 0.10 -0.04 1.87 2.24 1r28A1 LYS 66 HB3 0.06 -0.05 0.05 -0.04 1.79 1.80 1r28A1 LYS 66 HG2 0.02 0.00 -0.04 -0.04 1.46 1.41 1r28A1 LYS 66 HG3 0.01 -0.13 -0.20 -0.04 1.46 1.11 1r28A1 LYS 66 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1r28A1 LYS 66 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.60 1r28A1 LYS 66 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1r28A1 LYS 66 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1r28A1 ARG 67 H 0.07 0.39 -0.03 -0.55 8.46 8.34 1r28A1 ARG 67 HA 0.22 0.01 0.37 -0.75 4.34 4.19 1r28A1 ARG 67 HB2 0.05 0.09 -0.16 -0.04 1.90 1.84 1r28A1 ARG 67 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 1r28A1 ARG 67 HG2 0.00 -0.06 -0.20 -0.04 1.67 1.37 1r28A1 ARG 67 HG3 0.02 0.03 0.10 -0.04 1.67 1.78 1r28A1 ARG 67 HD2 0.00 -0.07 -0.03 -0.04 3.22 3.08 1r28A1 ARG 67 HD3 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1r28A1 ASN 68 H 0.05 0.11 -0.45 -0.55 8.53 7.69 1r28A1 ASN 68 HA -0.00 0.28 0.97 -0.75 4.76 5.25 1r28A1 ASN 68 HB2 0.02 0.01 0.02 -0.04 2.88 2.88 1r28A1 ASN 68 HB3 0.01 -0.04 0.11 -0.04 2.79 2.82 1r28A1 ASN 68 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 1r28A1 ASN 68 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 1r28A1 LEU 69 H 0.09 0.58 -0.15 -0.55 8.37 8.34 1r28A1 LEU 69 HA 0.04 -0.03 0.55 -0.75 4.35 4.15 1r28A1 LEU 69 HB2 0.15 0.11 0.12 -0.04 1.64 1.97 1r28A1 LEU 69 HB3 0.08 0.04 0.12 -0.04 1.64 1.84 1r28A1 LEU 69 HG 0.06 0.02 0.17 -0.04 1.64 1.86 1r28A1 LEU 69 HD13 0.06 -0.00 0.10 -0.04 0.93 1.04 1r28A1 LEU 69 HD23 0.04 -0.02 0.09 -0.04 0.89 0.96 1r28A1 SER 70 H 0.03 0.06 0.24 -0.55 8.46 8.24 1r28A1 SER 70 HA -0.00 0.36 0.80 -0.75 4.49 4.90 1r28A1 SER 70 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 1r28A1 SER 70 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1r28A1 VAL 71 H 0.05 0.12 0.05 -0.55 8.24 7.91 1r28A1 VAL 71 HA 0.05 0.24 0.97 -0.75 4.13 4.64 1r28A1 VAL 71 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 1r28A1 VAL 71 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 1r28A1 VAL 71 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 1r28A1 ILE 72 H 0.08 0.62 0.21 -0.55 8.25 8.62 1r28A1 ILE 72 HA 0.08 0.14 0.81 -0.75 4.18 4.45 1r28A1 ILE 72 HB 0.18 -0.05 0.01 -0.04 1.89 1.98 1r28A1 ILE 72 HG12 0.23 -0.03 -0.65 -0.04 1.49 1.00 1r28A1 ILE 72 HG13 0.38 -0.01 -0.19 -0.04 1.21 1.34 1r28A1 ILE 72 HG23 0.10 -0.01 -0.22 -0.04 0.93 0.77 1r28A1 ILE 72 HD13 0.10 0.03 -0.03 -0.04 0.88 0.94 1r28A1 ASN 73 H 0.04 0.17 0.10 -0.55 8.53 8.29 1r28A1 ASN 73 HA 0.02 0.14 0.89 -0.75 4.76 5.05 1r28A1 ASN 73 HB2 0.02 -0.03 0.12 -0.04 2.88 2.96 1r28A1 ASN 73 HB3 0.01 0.10 0.02 -0.04 2.79 2.88 1r28A1 ASN 73 HD21 0.02 0.02 -0.07 -0.04 7.03 6.95 1r28A1 ASN 73 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1r28A1 LEU 74 H -0.03 0.55 0.30 -0.55 8.37 8.64 1r28A1 LEU 74 HA 0.08 0.11 0.62 -0.75 4.35 4.41 1r28A1 LEU 74 HB2 -0.12 0.02 0.05 -0.04 1.64 1.54 1r28A1 LEU 74 HB3 -0.06 -0.08 0.10 -0.04 1.64 1.56 1r28A1 LEU 74 HG -0.18 0.06 -0.11 -0.04 1.64 1.36 1r28A1 LEU 74 HD13 -0.34 -0.01 -0.10 -0.04 0.93 0.44 1r28A1 LEU 74 HD23 0.15 0.00 -0.17 -0.04 0.89 0.83 1r28A1 ASP 75 H -0.03 0.08 0.13 -0.55 8.40 8.03 1r28A1 ASP 75 HA -0.03 0.18 0.45 -0.75 4.63 4.47 1r28A1 ASP 75 HB2 -0.27 -0.04 0.12 -0.04 2.71 2.48 1r28A1 ASP 75 HB3 -0.07 -0.04 0.07 -0.04 2.70 2.62 1r28A1 PRO 76 HA -0.05 0.07 0.42 -0.51 4.44 4.38 1r28A1 PRO 76 HB2 -0.03 0.04 -0.00 -0.04 2.28 2.25 1r28A1 PRO 76 HB3 -0.02 0.04 0.14 -0.04 2.02 2.13 1r28A1 PRO 76 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.03 1r28A1 PRO 76 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1r28A1 PRO 76 HD2 -0.03 0.06 0.25 -0.04 3.68 3.93 1r28A1 PRO 76 HD3 -0.02 0.19 0.20 -0.04 3.65 3.98 1r28A1 GLU 77 H -0.10 0.04 -0.43 -0.55 8.60 7.56 1r28A1 GLU 77 HA -0.06 0.12 0.44 -0.75 4.29 4.04 1r28A1 GLU 77 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 1r28A1 GLU 77 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.90 1r28A1 GLU 77 HG2 -0.21 -0.05 -0.13 -0.04 2.34 1.91 1r28A1 GLU 77 HG3 -0.16 -0.00 -0.33 -0.04 2.34 1.80 1r28A1 ILE 78 H -0.18 0.61 -0.31 -0.55 8.25 7.82 1r28A1 ILE 78 HA -0.14 0.03 0.65 -0.75 4.18 3.98 1r28A1 ILE 78 HB -0.22 0.08 0.03 -0.04 1.89 1.74 1r28A1 ILE 78 HG12 -0.62 -0.02 -0.02 -0.04 1.49 0.79 1r28A1 ILE 78 HG13 -1.10 -0.06 0.00 -0.04 1.21 0.01 1r28A1 ILE 78 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1r28A1 ILE 78 HD13 -0.54 0.01 -0.13 -0.04 0.88 0.18 1r28A1 ASN 79 H -0.02 0.09 0.15 -0.55 8.53 8.21 1r28A1 ASN 79 HA 0.02 0.31 0.76 -0.75 4.76 5.10 1r28A1 ASN 79 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 1r28A1 ASN 79 HB3 0.01 0.12 0.03 -0.04 2.79 2.91 1r28A1 ASN 79 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 1r28A1 ASN 79 HD22 0.05 0.06 -0.07 -0.04 7.74 7.74 1r28A1 PRO 80 HA 0.29 0.11 0.33 -0.51 4.44 4.65 1r28A1 PRO 80 HB2 0.14 -0.08 0.13 -0.04 2.28 2.43 1r28A1 PRO 80 HB3 0.24 0.09 0.07 -0.04 2.02 2.38 1r28A1 PRO 80 HG2 0.07 0.08 0.12 -0.04 2.03 2.26 1r28A1 PRO 80 HG3 0.11 0.28 0.06 -0.04 2.03 2.45 1r28A1 PRO 80 HD2 0.06 0.06 0.18 -0.04 3.68 3.94 1r28A1 PRO 80 HD3 0.05 0.25 0.21 -0.04 3.65 4.12 1r28A1 GLU 81 H 0.11 0.17 -0.04 -0.55 8.60 8.30 1r28A1 GLU 81 HA 0.15 0.11 0.36 -0.75 4.29 4.15 1r28A1 GLU 81 HB2 0.06 0.04 0.01 -0.04 2.09 2.15 1r28A1 GLU 81 HB3 0.07 0.06 0.09 -0.04 1.99 2.17 1r28A1 GLU 81 HG2 0.05 -0.18 0.02 -0.04 2.34 2.19 1r28A1 GLU 81 HG3 0.03 0.01 -0.12 -0.04 2.34 2.23 1r28A1 GLY 82 H 0.06 0.11 -0.28 -0.55 8.43 7.78 1r28A1 GLY 82 HA2 0.01 0.02 0.27 -0.51 4.01 3.81 1r28A1 GLY 82 HA3 0.03 0.08 0.13 -0.51 4.01 3.75 1r28A1 PHE 83 H 0.15 0.44 -0.21 -0.55 8.34 8.17 1r28A1 PHE 83 HA -0.05 0.01 0.35 -0.75 4.62 4.18 1r28A1 PHE 83 HB2 -0.09 -0.00 -0.02 -0.04 3.15 2.99 1r28A1 PHE 83 HB3 -0.28 0.17 0.03 -0.04 3.06 2.93 1r28A1 PHE 83 HD2 -0.79 0.02 -0.15 -0.04 7.28 6.31 1r28A1 PHE 83 HE2 -0.00 0.02 -0.11 -0.04 7.38 7.25 1r28A1 PHE 83 HZ 0.08 0.01 -0.11 -0.04 7.32 7.26 1r28A1 ASN 84 H 0.03 0.53 -0.16 -0.55 8.53 8.38 1r28A1 ASN 84 HA -0.20 0.02 0.37 -0.75 4.76 4.19 1r28A1 ASN 84 HB2 0.43 0.05 0.05 -0.04 2.88 3.36 1r28A1 ASN 84 HB3 0.13 0.07 0.13 -0.04 2.79 3.08 1r28A1 ASN 84 HD21 0.10 0.01 -0.08 -0.04 7.03 7.01 1r28A1 ASN 84 HD22 0.09 -0.00 -0.12 -0.04 7.74 7.67 1r28A1 ILE 85 H -0.02 0.58 -0.15 -0.55 8.25 8.11 1r28A1 ILE 85 HA 0.00 0.01 0.42 -0.75 4.18 3.86 1r28A1 ILE 85 HB -0.04 0.16 0.13 -0.04 1.89 2.10 1r28A1 ILE 85 HG12 0.01 0.22 0.07 -0.04 1.49 1.75 1r28A1 ILE 85 HG13 -0.02 -0.09 -0.02 -0.04 1.21 1.04 1r28A1 ILE 85 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.64 1r28A1 ILE 85 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1r28A1 LEU 86 H -0.14 0.39 -0.31 -0.55 8.37 7.77 1r28A1 LEU 86 HA 0.05 0.01 0.39 -0.75 4.35 4.05 1r28A1 LEU 86 HB2 -0.23 0.13 0.12 -0.04 1.64 1.61 1r28A1 LEU 86 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.50 1r28A1 LEU 86 HG -0.06 0.08 0.02 -0.04 1.64 1.64 1r28A1 LEU 86 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 1r28A1 LEU 86 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1r28A1 LEU 87 H -0.42 0.63 -0.03 -0.55 8.37 8.00 1r28A1 LEU 87 HA -0.12 0.01 0.40 -0.75 4.35 3.88 1r28A1 LEU 87 HB2 -0.73 0.00 0.03 -0.04 1.64 0.90 1r28A1 LEU 87 HB3 -0.22 0.07 0.14 -0.04 1.64 1.59 1r28A1 LEU 87 HG 0.05 0.00 -0.21 -0.04 1.64 1.44 1r28A1 LEU 87 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 1r28A1 LEU 87 HD23 0.18 0.02 -0.08 -0.04 0.89 0.98 1r28A1 ASP 88 H -0.02 0.61 -0.14 -0.55 8.40 8.30 1r28A1 ASP 88 HA 0.07 0.01 0.37 -0.75 4.63 4.33 1r28A1 ASP 88 HB2 0.04 0.14 0.18 -0.04 2.71 3.03 1r28A1 ASP 88 HB3 0.05 -0.04 -0.00 -0.04 2.70 2.67 1r28A1 PHE 89 H 0.16 0.42 -0.21 -0.55 8.34 8.15 1r28A1 PHE 89 HA -0.00 0.13 0.36 -0.75 4.62 4.35 1r28A1 PHE 89 HB2 -0.03 -0.02 -0.00 -0.04 3.15 3.05 1r28A1 PHE 89 HB3 -0.04 0.10 0.14 -0.04 3.06 3.23 1r28A1 PHE 89 HD2 -0.02 0.01 -0.37 -0.04 7.28 6.87 1r28A1 PHE 89 HE2 -0.01 0.04 -0.08 -0.04 7.38 7.29 1r28A1 PHE 89 HZ -0.00 -0.02 -0.06 -0.04 7.32 7.19 1r28A1 MET 90 H 0.02 0.51 -0.30 -0.55 8.47 8.15 1r28A1 MET 90 HA -0.48 -0.01 0.36 -0.75 4.52 3.64 1r28A1 MET 90 HB2 0.02 0.24 0.20 -0.04 2.15 2.57 1r28A1 MET 90 HB3 -0.21 -0.07 -0.07 -0.04 2.03 1.64 1r28A1 MET 90 HG2 0.01 -0.05 -0.02 -0.04 2.63 2.53 1r28A1 MET 90 HG3 0.07 0.30 0.04 -0.04 2.56 2.93 1r28A1 MET 90 HE3 0.18 -0.03 -0.17 -0.04 2.10 2.04 1r28A1 TYR 91 H 0.15 0.43 -0.10 -0.55 8.29 8.22 1r28A1 TYR 91 HA -0.09 0.10 0.63 -0.75 4.56 4.44 1r28A1 TYR 91 HB2 -0.03 0.06 0.10 -0.04 3.06 3.15 1r28A1 TYR 91 HB3 -0.02 -0.04 0.10 -0.04 2.98 2.97 1r28A1 TYR 91 HD2 -0.01 0.11 -0.08 -0.04 7.15 7.13 1r28A1 TYR 91 HE2 0.09 0.00 -0.05 -0.04 6.85 6.84 1r28A1 THR 92 H -0.06 0.30 -0.25 -0.55 8.28 7.73 1r28A1 THR 92 HA -0.01 0.25 1.05 -0.75 4.39 4.92 1r28A1 THR 92 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 1r28A1 THR 92 HG23 0.05 0.02 -0.14 -0.04 1.22 1.11 1r28A1 SER 93 H -0.28 0.77 0.15 -0.55 8.46 8.55 1r28A1 SER 93 HA -0.27 0.05 0.33 -0.75 4.49 3.84 1r28A1 SER 93 HB2 -0.01 0.43 0.31 -0.04 3.95 4.64 1r28A1 SER 93 HB3 0.03 -0.10 0.18 -0.04 3.93 4.00 1r28A1 ARG 94 H 0.07 0.08 -0.49 -0.55 8.46 7.57 1r28A1 ARG 94 HA 0.12 0.13 0.76 -0.75 4.34 4.60 1r28A1 ARG 94 HB2 0.06 0.04 -0.05 -0.04 1.90 1.91 1r28A1 ARG 94 HB3 0.07 -0.06 -0.15 -0.04 1.80 1.62 1r28A1 ARG 94 HG2 0.04 -0.02 -0.06 -0.04 1.67 1.59 1r28A1 ARG 94 HG3 0.05 -0.03 -0.04 -0.04 1.67 1.61 1r28A1 ARG 94 HD2 0.05 0.04 -0.35 -0.04 3.22 2.93 1r28A1 ARG 94 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 1r28A1 LEU 95 H 0.09 0.22 0.04 -0.55 8.37 8.17 1r28A1 LEU 95 HA 0.04 0.21 0.81 -0.75 4.35 4.66 1r28A1 LEU 95 HB2 -0.25 0.05 -0.11 -0.04 1.64 1.30 1r28A1 LEU 95 HB3 -0.10 -0.00 0.16 -0.04 1.64 1.65 1r28A1 LEU 95 HG -0.18 -0.05 -0.27 -0.04 1.64 1.09 1r28A1 LEU 95 HD13 -0.34 0.02 -0.12 -0.04 0.93 0.45 1r28A1 LEU 95 HD23 -0.29 -0.00 -0.06 -0.04 0.89 0.49 1r28A1 ASN 96 H 0.00 0.24 -0.06 -0.55 8.53 8.17 1r28A1 ASN 96 HA -0.03 0.11 0.46 -0.75 4.76 4.55 1r28A1 ASN 96 HB2 0.01 0.03 0.01 -0.04 2.88 2.89 1r28A1 ASN 96 HB3 -0.01 -0.02 0.15 -0.04 2.79 2.86 1r28A1 ASN 96 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 1r28A1 ASN 96 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.68 1r28A1 LEU 97 H -0.15 0.35 0.28 -0.55 8.37 8.30 1r28A1 LEU 97 HA -0.29 0.04 0.64 -0.75 4.35 3.98 1r28A1 LEU 97 HB2 -0.65 0.04 0.11 -0.04 1.64 1.10 1r28A1 LEU 97 HB3 -1.44 -0.02 -0.02 -0.04 1.64 0.13 1r28A1 LEU 97 HG -0.26 0.12 -0.10 -0.04 1.64 1.35 1r28A1 LEU 97 HD13 -0.34 -0.00 -0.08 -0.04 0.93 0.46 1r28A1 LEU 97 HD23 -0.26 -0.01 -0.16 -0.04 0.89 0.42 1r28A1 ARG 98 H -0.23 0.14 0.19 -0.55 8.46 8.00 1r28A1 ARG 98 HA 0.10 0.28 0.78 -0.75 4.34 4.74 1r28A1 ARG 98 HB2 -0.00 -0.19 -0.02 -0.04 1.90 1.65 1r28A1 ARG 98 HB3 0.04 -0.00 0.13 -0.04 1.80 1.92 1r28A1 ARG 98 HG2 0.01 0.13 -0.21 -0.04 1.67 1.55 1r28A1 ARG 98 HG3 -0.04 0.07 -0.51 -0.04 1.67 1.15 1r28A1 ARG 98 HD2 0.00 -0.10 -0.08 -0.04 3.22 3.01 1r28A1 ARG 98 HD3 0.01 0.02 -0.05 -0.04 3.22 3.17 1r28A1 GLU 99 H 0.16 0.24 0.17 -0.55 8.60 8.63 1r28A1 GLU 99 HA 0.24 0.15 0.47 -0.75 4.29 4.40 1r28A1 GLU 99 HB2 0.10 -0.00 0.19 -0.04 2.09 2.34 1r28A1 GLU 99 HB3 0.07 0.03 0.03 -0.04 1.99 2.08 1r28A1 GLU 99 HG2 0.04 0.04 0.05 -0.04 2.34 2.42 1r28A1 GLU 99 HG3 0.06 0.00 0.08 -0.04 2.34 2.44 1r28A1 GLY 100 H 0.05 0.06 -0.13 -0.55 8.43 7.87 1r28A1 GLY 100 HA2 0.03 0.16 0.38 -0.51 4.01 4.07 1r28A1 GLY 100 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 1r28A1 ASN 101 H 0.00 0.13 -0.33 -0.55 8.53 7.79 1r28A1 ASN 101 HA 0.00 0.23 0.96 -0.75 4.76 5.20 1r28A1 ASN 101 HB2 -0.01 -0.05 0.05 -0.04 2.88 2.82 1r28A1 ASN 101 HB3 -0.00 0.05 -0.13 -0.04 2.79 2.66 1r28A1 ASN 101 HD21 -0.06 0.35 0.03 -0.04 7.03 7.31 1r28A1 ASN 101 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 1r28A1 ILE 102 H -0.00 0.38 -0.01 -0.55 8.25 8.06 1r28A1 ILE 102 HA -0.12 -0.01 0.36 -0.75 4.18 3.66 1r28A1 ILE 102 HB 0.08 0.27 0.19 -0.04 1.89 2.38 1r28A1 ILE 102 HG12 -0.15 -0.05 0.04 -0.04 1.49 1.28 1r28A1 ILE 102 HG13 0.41 0.08 -0.05 -0.04 1.21 1.60 1r28A1 ILE 102 HG23 0.10 0.06 0.04 -0.04 0.93 1.08 1r28A1 ILE 102 HD13 0.05 -0.01 -0.15 -0.04 0.88 0.73 1r28A1 MET 103 H 0.02 0.20 -0.19 -0.55 8.47 7.95 1r28A1 MET 103 HA 0.01 0.08 0.40 -0.75 4.52 4.26 1r28A1 MET 103 HB2 0.01 -0.01 0.04 -0.04 2.15 2.16 1r28A1 MET 103 HB3 0.01 0.03 0.01 -0.04 2.03 2.04 1r28A1 MET 103 HG2 0.03 0.02 0.04 -0.04 2.63 2.68 1r28A1 MET 103 HG3 0.02 0.06 0.02 -0.04 2.56 2.61 1r28A1 MET 103 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1r28A1 ALA 104 H 0.00 0.15 -0.20 -0.55 8.40 7.81 1r28A1 ALA 104 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1r28A1 ALA 104 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1r28A1 VAL 105 H -0.03 0.60 -0.12 -0.55 8.24 8.14 1r28A1 VAL 105 HA -0.02 0.03 0.41 -0.75 4.13 3.80 1r28A1 VAL 105 HB -0.09 0.10 0.07 -0.04 2.12 2.15 1r28A1 VAL 105 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1r28A1 VAL 105 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.86 1r28A1 MET 106 H -0.02 0.55 -0.12 -0.55 8.47 8.33 1r28A1 MET 106 HA -0.02 0.01 0.40 -0.75 4.52 4.16 1r28A1 MET 106 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 1r28A1 MET 106 HB3 0.00 0.11 0.17 -0.04 2.03 2.27 1r28A1 MET 106 HG2 0.01 -0.00 -0.18 -0.04 2.63 2.41 1r28A1 MET 106 HG3 0.00 -0.06 0.05 -0.04 2.56 2.51 1r28A1 MET 106 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 1r28A1 ALA 107 H 0.00 0.61 -0.04 -0.55 8.40 8.42 1r28A1 ALA 107 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1r28A1 ALA 107 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1r28A1 THR 108 H 0.02 0.50 -0.24 -0.55 8.28 8.01 1r28A1 THR 108 HA 0.08 0.01 0.39 -0.75 4.39 4.12 1r28A1 THR 108 HB 0.05 0.12 0.01 -0.04 4.32 4.46 1r28A1 THR 108 HG23 0.19 -0.03 -0.16 -0.04 1.22 1.18 1r28A1 ALA 109 H 0.02 0.61 -0.19 -0.55 8.40 8.30 1r28A1 ALA 109 HA 0.04 0.01 0.38 -0.75 4.34 4.01 1r28A1 ALA 109 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1r28A1 MET 110 H 0.04 0.62 -0.18 -0.55 8.47 8.40 1r28A1 MET 110 HA 0.02 -0.05 0.38 -0.75 4.52 4.12 1r28A1 MET 110 HB2 0.05 0.13 0.20 -0.04 2.15 2.49 1r28A1 MET 110 HB3 0.03 -0.03 -0.00 -0.04 2.03 1.99 1r28A1 MET 110 HG2 0.01 -0.07 0.02 -0.04 2.63 2.55 1r28A1 MET 110 HG3 0.02 0.21 0.08 -0.04 2.56 2.83 1r28A1 MET 110 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1r28A1 TYR 111 H 0.16 0.63 -0.09 -0.55 8.29 8.43 1r28A1 TYR 111 HA -0.04 0.02 0.42 -0.75 4.56 4.20 1r28A1 TYR 111 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.11 1r28A1 TYR 111 HB3 -0.02 0.09 0.19 -0.04 2.98 3.20 1r28A1 TYR 111 HD2 -0.04 0.04 -0.03 -0.04 7.15 7.08 1r28A1 TYR 111 HE2 -0.10 0.01 -0.01 -0.04 6.85 6.71 1r28A1 LEU 112 H 0.09 0.64 -0.21 -0.55 8.37 8.34 1r28A1 LEU 112 HA -0.33 -0.00 0.44 -0.75 4.35 3.70 1r28A1 LEU 112 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 1r28A1 LEU 112 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 1r28A1 LEU 112 HG 0.24 0.10 0.01 -0.04 1.64 1.94 1r28A1 LEU 112 HD13 0.30 -0.01 -0.09 -0.04 0.93 1.08 1r28A1 LEU 112 HD23 -0.34 -0.02 -0.04 -0.04 0.89 0.45 1r28A1 GLN 113 H -0.05 0.41 -0.71 -0.55 8.47 7.57 1r28A1 GLN 113 HA -0.03 0.07 0.35 -0.75 4.36 4.00 1r28A1 GLN 113 HB2 -0.08 -0.08 0.16 -0.04 2.15 2.10 1r28A1 GLN 113 HB3 -0.04 -0.06 0.28 -0.04 2.02 2.16 1r28A1 GLN 113 HG2 -0.06 0.00 0.04 -0.04 2.40 2.34 1r28A1 GLN 113 HG3 -0.13 0.24 -0.13 -0.04 2.39 2.33 1r28A1 GLN 113 HE21 -0.12 -0.01 -0.05 -0.04 6.97 6.75 1r28A1 GLN 113 HE22 -0.17 0.11 -0.01 -0.04 7.69 7.58 1r28A1 MET 114 H 0.01 0.61 -0.04 -0.55 8.47 8.50 1r28A1 MET 114 HA 0.03 0.22 0.88 -0.75 4.52 4.90 1r28A1 MET 114 HB2 0.03 0.00 0.17 -0.04 2.15 2.31 1r28A1 MET 114 HB3 0.05 -0.13 0.17 -0.04 2.03 2.07 1r28A1 MET 114 HG2 0.10 0.41 0.16 -0.04 2.63 3.26 1r28A1 MET 114 HG3 0.05 -0.02 -0.26 -0.04 2.56 2.29 1r28A1 MET 114 HE3 0.28 -0.01 -0.03 -0.04 2.10 2.29 1r28A1 GLU 115 H 0.05 0.30 -0.10 -0.55 8.60 8.30 1r28A1 GLU 115 HA 0.03 0.06 0.35 -0.75 4.29 3.97 1r28A1 GLU 115 HB2 0.05 0.07 0.07 -0.04 2.09 2.23 1r28A1 GLU 115 HB3 0.14 0.02 0.08 -0.04 1.99 2.20 1r28A1 GLU 115 HG2 0.03 0.06 -0.03 -0.04 2.34 2.36 1r28A1 GLU 115 HG3 0.02 -0.01 -0.22 -0.04 2.34 2.09 1r28A1 HIS 116 H 0.30 0.18 -0.09 -0.55 8.41 8.26 1r28A1 HIS 116 HA -0.01 0.08 0.41 -0.75 4.63 4.36 1r28A1 HIS 116 HB2 0.03 0.01 0.06 -0.04 3.26 3.32 1r28A1 HIS 116 HB3 0.01 0.05 -0.05 -0.04 3.20 3.18 1r28A1 HIS 116 HD2 0.03 0.03 0.01 -0.04 6.97 6.99 1r28A1 HIS 116 HE1 0.00 0.02 0.00 -0.04 7.75 7.73 1r28A1 VAL 117 H 0.05 0.18 -0.30 -0.55 8.24 7.62 1r28A1 VAL 117 HA -0.14 0.07 0.48 -0.75 4.13 3.78 1r28A1 VAL 117 HB -0.07 0.15 0.11 -0.04 2.12 2.27 1r28A1 VAL 117 HG13 -0.23 -0.01 -0.12 -0.04 0.97 0.58 1r28A1 VAL 117 HG23 -0.37 0.01 -0.02 -0.04 0.95 0.53 1r28A1 VAL 118 H -0.00 0.45 -0.10 -0.55 8.24 8.04 1r28A1 VAL 118 HA -0.02 -0.01 0.35 -0.75 4.13 3.69 1r28A1 VAL 118 HB 0.01 0.14 0.15 -0.04 2.12 2.38 1r28A1 VAL 118 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1r28A1 VAL 118 HG23 0.01 0.09 -0.17 -0.04 0.95 0.84 1r28A1 ASP 119 H -0.01 0.54 -0.23 -0.55 8.40 8.15 1r28A1 ASP 119 HA -0.01 0.01 0.40 -0.75 4.63 4.27 1r28A1 ASP 119 HB2 -0.05 0.15 0.14 -0.04 2.71 2.90 1r28A1 ASP 119 HB3 -0.04 -0.03 0.01 -0.04 2.70 2.60 1r28A1 THR 120 H -0.03 0.44 -0.16 -0.55 8.28 7.98 1r28A1 THR 120 HA 0.00 0.02 0.42 -0.75 4.39 4.08 1r28A1 THR 120 HB -0.09 0.08 0.13 -0.04 4.32 4.41 1r28A1 THR 120 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.14 1r28A1 CYS 121 H -0.03 0.58 -0.20 -0.55 8.50 8.30 1r28A1 CYS 121 HA 0.01 -0.02 0.42 -0.75 4.58 4.24 1r28A1 CYS 121 HB2 -0.01 0.18 0.15 -0.04 2.97 3.24 1r28A1 CYS 121 HB3 -0.00 -0.06 0.01 -0.04 2.97 2.87 1r28A1 ARG 122 H 0.01 0.52 -0.11 -0.55 8.46 8.34 1r28A1 ARG 122 HA 0.04 -0.02 0.41 -0.75 4.34 4.01 1r28A1 ARG 122 HB2 0.01 0.16 0.22 -0.04 1.90 2.25 1r28A1 ARG 122 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 1r28A1 ARG 122 HG2 0.01 -0.05 0.03 -0.04 1.67 1.63 1r28A1 ARG 122 HG3 0.01 0.09 0.07 -0.04 1.67 1.79 1r28A1 ARG 122 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 1r28A1 ARG 122 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1r28A1 LYS 123 H 0.03 0.65 -0.10 -0.55 8.42 8.44 1r28A1 LYS 123 HA 0.01 0.01 0.36 -0.75 4.32 3.95 1r28A1 LYS 123 HB2 0.04 0.11 0.16 -0.04 1.87 2.14 1r28A1 LYS 123 HB3 0.02 -0.04 0.01 -0.04 1.79 1.73 1r28A1 LYS 123 HG2 0.00 -0.04 0.01 -0.04 1.46 1.39 1r28A1 LYS 123 HG3 0.00 0.21 0.05 -0.04 1.46 1.68 1r28A1 LYS 123 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1r28A1 LYS 123 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1r28A1 LYS 123 HE2 -0.01 -0.04 -0.25 -0.04 2.99 2.64 1r28A1 LYS 123 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1r28A1 PHE 124 H 0.18 0.59 -0.16 -0.55 8.34 8.39 1r28A1 PHE 124 HA -0.01 -0.03 0.41 -0.75 4.62 4.23 1r28A1 PHE 124 HB2 -0.02 0.05 0.12 -0.04 3.15 3.25 1r28A1 PHE 124 HB3 -0.02 0.14 0.19 -0.04 3.06 3.33 1r28A1 PHE 124 HD2 -0.01 0.06 -0.12 -0.04 7.28 7.17 1r28A1 PHE 124 HE2 -0.00 0.03 -0.18 -0.04 7.38 7.18 1r28A1 PHE 124 HZ -0.00 -0.10 -0.26 -0.04 7.32 6.91 1r28A1 ILE 125 H 0.16 0.61 -0.11 -0.55 8.25 8.37 1r28A1 ILE 125 HA 0.03 -0.01 0.40 -0.75 4.18 3.84 1r28A1 ILE 125 HB 0.05 0.10 0.14 -0.04 1.89 2.14 1r28A1 ILE 125 HG12 0.17 -0.11 -0.01 -0.04 1.49 1.50 1r28A1 ILE 125 HG13 0.16 0.39 0.09 -0.04 1.21 1.82 1r28A1 ILE 125 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 1r28A1 ILE 125 HD13 0.05 -0.04 -0.09 -0.04 0.88 0.76 1r28A1 LYS 126 H 0.01 0.66 -0.05 -0.55 8.42 8.49 1r28A1 LYS 126 HA -0.02 0.01 0.40 -0.75 4.32 3.96 1r28A1 LYS 126 HB2 -0.01 0.07 0.09 -0.04 1.87 1.98 1r28A1 LYS 126 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1r28A1 LYS 126 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1r28A1 LYS 126 HG3 0.00 0.09 0.04 -0.04 1.46 1.55 1r28A1 LYS 126 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 1r28A1 LYS 126 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1r28A1 LYS 126 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1r28A1 LYS 126 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1r28A1 ALA 127 H -0.10 0.22 -0.60 -0.55 8.40 7.38 1r28A1 ALA 127 HA -0.06 0.12 0.81 -0.75 4.34 4.45 1r28A1 ALA 127 HB3 -0.10 -0.04 0.08 -0.04 1.41 1.31 1r28A1 SER 128 H -0.31 0.25 0.08 -0.55 8.46 7.94 1r28A1 SER 128 HA -0.14 0.18 0.47 -0.75 4.49 4.25 1r28A1 SER 128 HB2 -0.20 -0.03 0.01 -0.04 3.95 3.69 1r28A1 SER 128 HB3 -0.14 -0.04 0.07 -0.04 3.93 3.77