============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 8 0.840 44.329 20.444 28.662 -99.200 -91.000 TYR 23 0.840 32.460 12.031 36.714 -99.200 -91.000 TYR 28 0.840 35.475 -1.428 41.726 -99.200 -91.000 TYR 30 0.840 26.345 5.571 41.809 -99.200 -91.000 PHE 35 1.000 25.852 -6.964 39.443 -99.200 -91.000 TYR 36 0.840 23.227 -4.685 49.998 -99.200 -91.000 PHE 37 1.000 19.827 -1.800 47.542 -99.200 -91.000 HIS 49 0.900 17.175 -0.624 35.236 -99.200 -91.000 PHE 50 1.000 18.463 5.830 41.325 -99.200 -91.000 PHE 51 1.000 21.744 2.960 44.215 -99.200 -91.000 PHE 78 1.000 43.467 5.633 32.146 -99.200 -91.000 TRP 89 1.040 26.744 -0.991 49.036 -99.200 -91.000 TRP6 89 1.020 28.029 0.963 49.247 -99.200 -91.000 HIS 114 0.900 33.388 26.582 35.612 -99.200 -91.000 HIS 124 0.900 37.311 22.868 24.620 -99.200 -91.000 PHE 128 1.000 34.322 18.103 28.400 -99.200 -91.000 HIS 132 0.900 29.601 17.826 26.970 -99.200 -91.000 PHE 133 1.000 31.500 15.675 32.514 -99.200 -91.000 HIS 147 0.900 14.348 8.532 43.043 -99.200 -91.000 TYR 164 0.840 6.235 -5.047 47.281 -99.200 -91.000 PHE 166 1.000 11.569 5.248 46.426 -99.200 -91.000 HIS 173 0.900 5.914 3.760 37.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1datA1 SER 1 HA 0.00 -0.07 0.22 -0.75 4.49 3.88 1datA1 SER 1 HB2 0.00 0.00 0.11 -0.04 3.95 4.02 1datA1 SER 1 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1datA1 SER 2 H 0.00 0.09 0.12 -0.55 8.46 8.13 1datA1 SER 2 HA -0.01 -0.09 0.22 -0.75 4.49 3.85 1datA1 SER 2 HB2 0.00 0.11 0.29 -0.04 3.95 4.31 1datA1 SER 2 HB3 -0.02 -0.35 0.26 -0.04 3.93 3.78 1datA1 GLN 3 H -0.01 0.15 0.16 -0.55 8.47 8.22 1datA1 GLN 3 HA -0.01 0.17 0.67 -0.75 4.36 4.43 1datA1 GLN 3 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 1datA1 GLN 3 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 1datA1 GLN 3 HG2 -0.01 -0.08 0.12 -0.04 2.40 2.38 1datA1 GLN 3 HG3 -0.02 0.05 -0.15 -0.04 2.39 2.22 1datA1 GLN 3 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1datA1 GLN 3 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1datA1 ILE 4 H -0.02 -0.11 -0.09 -0.55 8.25 7.48 1datA1 ILE 4 HA -0.03 0.14 0.61 -0.75 4.18 4.14 1datA1 ILE 4 HB -0.03 -0.14 0.11 -0.04 1.89 1.78 1datA1 ILE 4 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.41 1datA1 ILE 4 HG13 -0.05 0.06 0.03 -0.04 1.21 1.21 1datA1 ILE 4 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.69 1datA1 ILE 4 HD13 -0.03 0.03 -0.18 -0.04 0.88 0.66 1datA1 ARG 5 H -0.02 -0.11 -0.07 -0.55 8.46 7.71 1datA1 ARG 5 HA -0.03 0.23 0.43 -0.75 4.34 4.22 1datA1 ARG 5 HB2 0.01 -0.06 0.19 -0.04 1.90 2.00 1datA1 ARG 5 HB3 0.02 0.07 0.08 -0.04 1.80 1.92 1datA1 ARG 5 HG2 0.08 -0.13 -0.19 -0.04 1.67 1.39 1datA1 ARG 5 HG3 0.12 0.14 0.04 -0.04 1.67 1.92 1datA1 ARG 5 HD2 0.09 0.09 -0.06 -0.04 3.22 3.30 1datA1 ARG 5 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 1datA1 GLN 6 H 0.00 0.27 0.19 -0.55 8.47 8.38 1datA1 GLN 6 HA 0.01 0.01 0.75 -0.75 4.36 4.37 1datA1 GLN 6 HB2 -0.02 0.18 -0.39 -0.04 2.15 1.88 1datA1 GLN 6 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1datA1 GLN 6 HG2 -0.00 -0.04 -0.15 -0.04 2.40 2.16 1datA1 GLN 6 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.37 1datA1 GLN 6 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1datA1 GLN 6 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 1datA1 ASN 7 H 0.03 0.17 0.12 -0.55 8.53 8.31 1datA1 ASN 7 HA 0.03 0.03 0.27 -0.75 4.76 4.33 1datA1 ASN 7 HB2 0.02 -0.02 -0.08 -0.04 2.88 2.75 1datA1 ASN 7 HB3 0.03 0.16 0.18 -0.04 2.79 3.11 1datA1 ASN 7 HD21 0.02 0.23 0.15 -0.04 7.03 7.39 1datA1 ASN 7 HD22 0.02 -0.09 0.10 -0.04 7.74 7.73 1datA1 TYR 8 H 0.11 0.12 -0.28 -0.55 8.29 7.69 1datA1 TYR 8 HA -0.02 0.06 0.77 -0.75 4.56 4.61 1datA1 TYR 8 HB2 -0.04 0.13 -0.14 -0.04 3.06 2.97 1datA1 TYR 8 HB3 -0.03 0.01 0.05 -0.04 2.98 2.96 1datA1 TYR 8 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.02 1datA1 TYR 8 HE2 -0.05 -0.06 -0.06 -0.04 6.85 6.65 1datA1 SER 9 H -0.16 0.19 0.10 -0.55 8.46 8.04 1datA1 SER 9 HA -0.10 0.19 0.68 -0.75 4.49 4.51 1datA1 SER 9 HB2 -0.09 -0.08 0.13 -0.04 3.95 3.87 1datA1 SER 9 HB3 -0.07 0.19 0.11 -0.04 3.93 4.12 1datA1 THR 10 H -0.09 0.22 0.19 -0.55 8.28 8.04 1datA1 THR 10 HA -0.13 0.13 0.43 -0.75 4.39 4.06 1datA1 THR 10 HB -0.06 0.04 0.06 -0.04 4.32 4.33 1datA1 THR 10 HG23 -0.04 0.04 0.06 -0.04 1.22 1.24 1datA1 GLU 11 H -0.10 0.09 -0.12 -0.55 8.60 7.93 1datA1 GLU 11 HA -0.07 0.14 0.47 -0.75 4.29 4.08 1datA1 GLU 11 HB2 -0.05 0.06 -0.02 -0.04 2.09 2.03 1datA1 GLU 11 HB3 -0.05 0.06 0.05 -0.04 1.99 2.02 1datA1 GLU 11 HG2 -0.07 -0.08 0.02 -0.04 2.34 2.17 1datA1 GLU 11 HG3 -0.04 0.09 -0.01 -0.04 2.34 2.34 1datA1 VAL 12 H -0.18 0.08 -0.22 -0.55 8.24 7.37 1datA1 VAL 12 HA -0.10 0.08 0.55 -0.75 4.13 3.92 1datA1 VAL 12 HB -0.37 0.06 0.12 -0.04 2.12 1.89 1datA1 VAL 12 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1datA1 VAL 12 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.83 1datA1 GLU 13 H -0.40 0.52 -0.17 -0.55 8.60 8.00 1datA1 GLU 13 HA -0.09 0.00 0.32 -0.75 4.29 3.77 1datA1 GLU 13 HB2 -0.37 0.07 0.04 -0.04 2.09 1.78 1datA1 GLU 13 HB3 -0.17 0.11 0.17 -0.04 1.99 2.06 1datA1 GLU 13 HG2 -0.03 0.05 -0.22 -0.04 2.34 2.10 1datA1 GLU 13 HG3 0.10 -0.08 0.01 -0.04 2.34 2.33 1datA1 ALA 14 H -0.10 0.54 -0.17 -0.55 8.40 8.12 1datA1 ALA 14 HA -0.05 0.05 0.47 -0.75 4.34 4.05 1datA1 ALA 14 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 1datA1 ALA 15 H -0.06 0.47 -0.17 -0.55 8.40 8.09 1datA1 ALA 15 HA -0.02 0.02 0.62 -0.75 4.34 4.21 1datA1 ALA 15 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 1datA1 VAL 16 H -0.03 0.65 -0.09 -0.55 8.24 8.22 1datA1 VAL 16 HA -0.02 -0.01 0.44 -0.75 4.13 3.78 1datA1 VAL 16 HB 0.02 0.17 0.15 -0.04 2.12 2.42 1datA1 VAL 16 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1datA1 VAL 16 HG23 0.04 0.03 -0.00 -0.04 0.95 0.97 1datA1 ASN 17 H -0.04 0.49 -0.16 -0.55 8.53 8.28 1datA1 ASN 17 HA -0.09 -0.02 0.37 -0.75 4.76 4.27 1datA1 ASN 17 HB2 -0.06 0.12 0.21 -0.04 2.88 3.12 1datA1 ASN 17 HB3 -0.09 0.07 0.09 -0.04 2.79 2.82 1datA1 ASN 17 HD21 -0.08 0.37 0.17 -0.04 7.03 7.45 1datA1 ASN 17 HD22 -0.07 -0.01 0.06 -0.04 7.74 7.68 1datA1 ARG 18 H -0.02 0.40 -0.30 -0.55 8.46 7.99 1datA1 ARG 18 HA 0.01 0.02 0.49 -0.75 4.34 4.10 1datA1 ARG 18 HB2 -0.01 0.13 0.19 -0.04 1.90 2.17 1datA1 ARG 18 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1datA1 ARG 18 HG2 0.01 -0.02 0.02 -0.04 1.67 1.65 1datA1 ARG 18 HG3 0.02 -0.06 0.07 -0.04 1.67 1.65 1datA1 ARG 18 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1datA1 ARG 18 HD3 0.00 -0.00 0.01 -0.04 3.22 3.18 1datA1 LEU 19 H 0.01 0.59 -0.07 -0.55 8.37 8.35 1datA1 LEU 19 HA 0.09 -0.03 0.35 -0.75 4.35 4.00 1datA1 LEU 19 HB2 0.01 0.09 0.12 -0.04 1.64 1.81 1datA1 LEU 19 HB3 -0.03 0.08 0.15 -0.04 1.64 1.80 1datA1 LEU 19 HG 0.01 -0.03 -0.07 -0.04 1.64 1.50 1datA1 LEU 19 HD13 0.17 -0.01 -0.03 -0.04 0.93 1.01 1datA1 LEU 19 HD23 -0.12 -0.00 -0.04 -0.04 0.89 0.68 1datA1 VAL 20 H 0.01 0.65 -0.08 -0.55 8.24 8.27 1datA1 VAL 20 HA 0.09 -0.03 0.49 -0.75 4.13 3.93 1datA1 VAL 20 HB -0.01 0.22 0.17 -0.04 2.12 2.46 1datA1 VAL 20 HG13 0.14 -0.03 -0.09 -0.04 0.97 0.96 1datA1 VAL 20 HG23 -0.02 0.07 0.02 -0.04 0.95 0.98 1datA1 ASN 21 H 0.06 0.49 -0.17 -0.55 8.53 8.37 1datA1 ASN 21 HA 0.12 -0.02 0.39 -0.75 4.76 4.50 1datA1 ASN 21 HB2 0.06 0.05 0.19 -0.04 2.88 3.14 1datA1 ASN 21 HB3 0.05 0.17 0.21 -0.04 2.79 3.18 1datA1 ASN 21 HD21 0.06 -0.00 -0.00 -0.04 7.03 7.04 1datA1 ASN 21 HD22 0.05 0.02 -0.14 -0.04 7.74 7.63 1datA1 LEU 22 H 0.10 0.48 -0.12 -0.55 8.37 8.28 1datA1 LEU 22 HA 0.05 0.01 0.43 -0.75 4.35 4.09 1datA1 LEU 22 HB2 0.13 0.16 0.15 -0.04 1.64 2.03 1datA1 LEU 22 HB3 0.00 -0.07 -0.07 -0.04 1.64 1.46 1datA1 LEU 22 HG 0.06 0.11 -0.02 -0.04 1.64 1.74 1datA1 LEU 22 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1datA1 LEU 22 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1datA1 TYR 23 H 0.31 0.66 -0.05 -0.55 8.29 8.66 1datA1 TYR 23 HA 0.08 -0.02 0.57 -0.75 4.56 4.44 1datA1 TYR 23 HB2 0.07 0.14 0.24 -0.04 3.06 3.48 1datA1 TYR 23 HB3 0.11 0.03 0.07 -0.04 2.98 3.14 1datA1 TYR 23 HD2 0.08 0.20 0.09 -0.04 7.15 7.48 1datA1 TYR 23 HE2 0.10 -0.00 -0.01 -0.04 6.85 6.90 1datA1 LEU 24 H 0.19 0.78 0.01 -0.55 8.37 8.80 1datA1 LEU 24 HA 0.13 -0.02 0.37 -0.75 4.35 4.08 1datA1 LEU 24 HB2 0.14 0.19 0.20 -0.04 1.64 2.12 1datA1 LEU 24 HB3 0.09 -0.01 0.01 -0.04 1.64 1.69 1datA1 LEU 24 HG 0.06 -0.02 0.02 -0.04 1.64 1.65 1datA1 LEU 24 HD13 0.11 -0.02 0.02 -0.04 0.93 1.01 1datA1 LEU 24 HD23 0.18 0.01 -0.05 -0.04 0.89 1.00 1datA1 ARG 25 H 0.09 0.69 -0.08 -0.55 8.46 8.62 1datA1 ARG 25 HA 0.17 0.04 0.51 -0.75 4.34 4.31 1datA1 ARG 25 HB2 0.08 0.07 0.16 -0.04 1.90 2.17 1datA1 ARG 25 HB3 0.04 0.05 0.09 -0.04 1.80 1.95 1datA1 ARG 25 HG2 0.08 -0.12 0.06 -0.04 1.67 1.65 1datA1 ARG 25 HG3 0.14 0.13 0.07 -0.04 1.67 1.97 1datA1 ARG 25 HD2 0.05 -0.07 -0.00 -0.04 3.22 3.17 1datA1 ARG 25 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 1datA1 ALA 26 H 0.01 0.58 -0.18 -0.55 8.40 8.26 1datA1 ALA 26 HA -0.16 -0.02 0.52 -0.75 4.34 3.93 1datA1 ALA 26 HB3 -0.11 0.04 0.15 -0.04 1.41 1.45 1datA1 SER 27 H 0.09 0.64 -0.05 -0.55 8.46 8.60 1datA1 SER 27 HA 0.21 -0.04 0.54 -0.75 4.49 4.45 1datA1 SER 27 HB2 0.15 -0.03 0.05 -0.04 3.95 4.08 1datA1 SER 27 HB3 0.13 0.18 0.17 -0.04 3.93 4.37 1datA1 TYR 28 H 0.21 0.55 -0.13 -0.55 8.29 8.37 1datA1 TYR 28 HA 0.06 -0.02 0.52 -0.75 4.56 4.36 1datA1 TYR 28 HB2 0.04 0.11 0.16 -0.04 3.06 3.33 1datA1 TYR 28 HB3 0.03 0.13 0.16 -0.04 2.98 3.26 1datA1 TYR 28 HD2 0.05 0.04 0.00 -0.04 7.15 7.21 1datA1 TYR 28 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1datA1 THR 29 H -0.00 0.65 -0.14 -0.55 8.28 8.24 1datA1 THR 29 HA -0.10 -0.01 0.54 -0.75 4.39 4.08 1datA1 THR 29 HB -0.37 0.16 0.25 -0.04 4.32 4.32 1datA1 THR 29 HG23 -0.36 -0.04 -0.05 -0.04 1.22 0.73 1datA1 TYR 30 H -0.17 0.64 -0.04 -0.55 8.29 8.17 1datA1 TYR 30 HA -0.25 -0.07 0.38 -0.75 4.56 3.87 1datA1 TYR 30 HB2 -0.00 0.08 0.15 -0.04 3.06 3.24 1datA1 TYR 30 HB3 0.01 0.13 0.07 -0.04 2.98 3.14 1datA1 TYR 30 HD2 -0.10 -0.03 -0.11 -0.04 7.15 6.87 1datA1 TYR 30 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.74 1datA1 LEU 31 H 0.16 0.65 -0.13 -0.55 8.37 8.50 1datA1 LEU 31 HA 0.20 -0.03 0.50 -0.75 4.35 4.27 1datA1 LEU 31 HB2 0.22 0.05 0.16 -0.04 1.64 2.04 1datA1 LEU 31 HB3 0.24 0.20 0.21 -0.04 1.64 2.26 1datA1 LEU 31 HG 0.32 -0.03 -0.12 -0.04 1.64 1.78 1datA1 LEU 31 HD13 0.33 -0.02 0.04 -0.04 0.93 1.24 1datA1 LEU 31 HD23 0.26 -0.00 0.01 -0.04 0.89 1.12 1datA1 SER 32 H 0.06 0.54 -0.12 -0.55 8.46 8.40 1datA1 SER 32 HA 0.23 -0.01 0.47 -0.75 4.49 4.42 1datA1 SER 32 HB2 0.06 0.00 0.15 -0.04 3.95 4.11 1datA1 SER 32 HB3 0.11 0.20 0.23 -0.04 3.93 4.42 1datA1 LEU 33 H -0.36 0.55 -0.01 -0.55 8.37 8.01 1datA1 LEU 33 HA -0.59 -0.03 0.42 -0.75 4.35 3.40 1datA1 LEU 33 HB2 -0.58 0.09 0.14 -0.04 1.64 1.24 1datA1 LEU 33 HB3 -0.95 -0.06 -0.02 -0.04 1.64 0.57 1datA1 LEU 33 HG -2.42 0.03 -0.02 -0.04 1.64 -0.80 1datA1 LEU 33 HD13 -1.04 -0.00 -0.09 -0.04 0.93 -0.24 1datA1 LEU 33 HD23 -0.87 -0.02 -0.02 -0.04 0.89 -0.06 1datA1 GLY 34 H 0.08 0.70 -0.16 -0.55 8.43 8.51 1datA1 GLY 34 HA2 0.24 -0.04 0.37 -0.51 4.01 4.06 1datA1 GLY 34 HA3 0.00 0.09 0.34 -0.51 4.01 3.93 1datA1 PHE 35 H 0.21 0.65 -0.04 -0.55 8.34 8.61 1datA1 PHE 35 HA 0.11 -0.02 0.39 -0.75 4.62 4.35 1datA1 PHE 35 HB2 0.12 0.22 0.16 -0.04 3.15 3.61 1datA1 PHE 35 HB3 0.10 -0.05 0.03 -0.04 3.06 3.10 1datA1 PHE 35 HD2 0.08 0.10 0.05 -0.04 7.28 7.47 1datA1 PHE 35 HE2 0.06 -0.01 -0.00 -0.04 7.38 7.38 1datA1 PHE 35 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 1datA1 TYR 36 H 0.34 0.50 -0.31 -0.55 8.29 8.27 1datA1 TYR 36 HA 0.10 0.02 0.58 -0.75 4.56 4.51 1datA1 TYR 36 HB2 0.30 0.11 0.09 -0.04 3.06 3.52 1datA1 TYR 36 HB3 0.08 0.16 0.18 -0.04 2.98 3.36 1datA1 TYR 36 HD2 -0.53 0.11 -0.01 -0.04 7.15 6.68 1datA1 TYR 36 HE2 -0.32 0.14 -0.01 -0.04 6.85 6.62 1datA1 PHE 37 H 0.33 0.54 -0.07 -0.55 8.34 8.59 1datA1 PHE 37 HA -0.11 0.03 0.52 -0.75 4.62 4.31 1datA1 PHE 37 HB2 0.14 0.16 0.07 -0.04 3.15 3.48 1datA1 PHE 37 HB3 0.08 -0.00 0.15 -0.04 3.06 3.25 1datA1 PHE 37 HD2 0.21 0.15 -0.02 -0.04 7.28 7.57 1datA1 PHE 37 HE2 0.20 -0.05 -0.09 -0.04 7.38 7.40 1datA1 PHE 37 HZ 0.30 -0.02 -0.42 -0.04 7.32 7.13 1datA1 ASP 38 H 0.10 0.34 -0.60 -0.55 8.40 7.69 1datA1 ASP 38 HA 0.07 0.03 0.62 -0.75 4.63 4.59 1datA1 ASP 38 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 1datA1 ASP 38 HB3 0.15 0.19 0.07 -0.04 2.70 3.07 1datA1 ARG 39 H -0.07 0.42 -0.26 -0.55 8.46 8.00 1datA1 ARG 39 HA 0.01 0.07 0.58 -0.75 4.34 4.24 1datA1 ARG 39 HB2 -0.26 0.19 0.21 -0.04 1.90 1.99 1datA1 ARG 39 HB3 -0.09 -0.18 0.02 -0.04 1.80 1.50 1datA1 ARG 39 HG2 0.00 -0.05 0.11 -0.04 1.67 1.69 1datA1 ARG 39 HG3 -0.01 0.19 0.19 -0.04 1.67 1.99 1datA1 ARG 39 HD2 0.06 0.01 0.07 -0.04 3.22 3.32 1datA1 ARG 39 HD3 -0.19 0.05 0.17 -0.04 3.22 3.20 1datA1 ASP 40 H 0.01 0.17 0.21 -0.55 8.40 8.24 1datA1 ASP 40 HA 0.01 0.12 0.34 -0.75 4.63 4.34 1datA1 ASP 40 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 1datA1 ASP 40 HB3 0.02 0.04 0.17 -0.04 2.70 2.88 1datA1 ASP 41 H -0.03 0.03 -0.30 -0.55 8.40 7.56 1datA1 ASP 41 HA -0.00 0.21 0.73 -0.75 4.63 4.81 1datA1 ASP 41 HB2 -0.01 0.02 0.14 -0.04 2.71 2.82 1datA1 ASP 41 HB3 -0.01 -0.01 0.03 -0.04 2.70 2.67 1datA1 VAL 42 H -0.06 0.55 -0.37 -0.55 8.24 7.82 1datA1 VAL 42 HA -0.04 0.12 0.80 -0.75 4.13 4.25 1datA1 VAL 42 HB -0.27 0.05 0.18 -0.04 2.12 2.04 1datA1 VAL 42 HG13 -0.24 -0.03 -0.02 -0.04 0.97 0.64 1datA1 VAL 42 HG23 -0.63 -0.03 -0.09 -0.04 0.95 0.17 1datA1 ALA 43 H -0.01 0.58 0.07 -0.55 8.40 8.49 1datA1 ALA 43 HA 0.06 0.07 0.24 -0.75 4.34 3.96 1datA1 ALA 43 HB3 0.04 0.02 -0.03 -0.04 1.41 1.41 1datA1 LEU 44 H 0.18 0.52 0.00 -0.55 8.37 8.53 1datA1 LEU 44 HA 0.07 0.14 0.90 -0.75 4.35 4.70 1datA1 LEU 44 HB2 0.31 -0.01 0.14 -0.04 1.64 2.03 1datA1 LEU 44 HB3 0.04 -0.14 0.09 -0.04 1.64 1.59 1datA1 LEU 44 HG 0.16 0.27 -0.37 -0.04 1.64 1.66 1datA1 LEU 44 HD13 0.25 -0.03 -0.01 -0.04 0.93 1.10 1datA1 LEU 44 HD23 0.11 0.02 -0.02 -0.04 0.89 0.95 1datA1 GLU 45 H 0.02 0.31 0.08 -0.55 8.60 8.46 1datA1 GLU 45 HA 0.04 0.09 0.33 -0.75 4.29 4.00 1datA1 GLU 45 HB2 0.01 0.08 0.06 -0.04 2.09 2.19 1datA1 GLU 45 HB3 -0.03 0.00 0.11 -0.04 1.99 2.03 1datA1 GLU 45 HG2 -0.04 0.01 -0.23 -0.04 2.34 2.04 1datA1 GLU 45 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 1datA1 GLY 46 H -0.08 0.14 -0.06 -0.55 8.43 7.88 1datA1 GLY 46 HA2 -0.11 0.17 0.38 -0.51 4.01 3.95 1datA1 GLY 46 HA3 -0.17 0.13 0.20 -0.51 4.01 3.66 1datA1 VAL 47 H -0.10 0.13 -0.46 -0.55 8.24 7.27 1datA1 VAL 47 HA -0.28 0.06 0.33 -0.75 4.13 3.48 1datA1 VAL 47 HB -0.38 0.18 0.11 -0.04 2.12 1.99 1datA1 VAL 47 HG13 -0.84 -0.01 -0.08 -0.04 0.97 0.00 1datA1 VAL 47 HG23 -0.23 -0.02 0.00 -0.04 0.95 0.66 1datA1 CYS 48 H 0.05 0.52 0.04 -0.55 8.50 8.56 1datA1 CYS 48 HA 0.19 0.04 0.48 -0.75 4.58 4.54 1datA1 CYS 48 HB2 0.13 -0.00 -0.08 -0.04 2.97 2.98 1datA1 CYS 48 HB3 0.06 0.06 0.16 -0.04 2.97 3.20 1datA1 HIS 49 H 0.08 0.66 -0.23 -0.55 8.41 8.38 1datA1 HIS 49 HA -0.06 -0.02 0.29 -0.75 4.63 4.09 1datA1 HIS 49 HB2 -0.06 0.06 0.09 -0.04 3.26 3.31 1datA1 HIS 49 HB3 -0.06 0.16 0.07 -0.04 3.20 3.33 1datA1 HIS 49 HD2 -0.05 0.02 -0.25 -0.04 6.97 6.65 1datA1 HIS 49 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.65 1datA1 PHE 50 H 0.07 0.47 -0.12 -0.55 8.34 8.21 1datA1 PHE 50 HA -0.15 0.02 0.49 -0.75 4.62 4.22 1datA1 PHE 50 HB2 -0.27 0.09 0.17 -0.04 3.15 3.10 1datA1 PHE 50 HB3 -0.58 0.09 0.20 -0.04 3.06 2.73 1datA1 PHE 50 HD2 -0.89 0.02 -0.04 -0.04 7.28 6.32 1datA1 PHE 50 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1datA1 PHE 50 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1datA1 PHE 51 H -0.07 0.57 -0.09 -0.55 8.34 8.20 1datA1 PHE 51 HA -0.38 -0.00 0.48 -0.75 4.62 3.97 1datA1 PHE 51 HB2 0.02 0.13 0.08 -0.04 3.15 3.34 1datA1 PHE 51 HB3 0.04 0.03 0.09 -0.04 3.06 3.17 1datA1 PHE 51 HD2 -0.07 0.03 -0.10 -0.04 7.28 7.10 1datA1 PHE 51 HE2 0.05 -0.04 -0.08 -0.04 7.38 7.28 1datA1 PHE 51 HZ 0.12 -0.04 -0.25 -0.04 7.32 7.10 1datA1 ARG 52 H -0.06 0.66 -0.02 -0.55 8.46 8.49 1datA1 ARG 52 HA -0.03 0.01 0.48 -0.75 4.34 4.05 1datA1 ARG 52 HB2 -0.21 0.12 0.08 -0.04 1.90 1.85 1datA1 ARG 52 HB3 -0.14 -0.04 -0.03 -0.04 1.80 1.54 1datA1 ARG 52 HG2 -0.13 -0.03 0.05 -0.04 1.67 1.53 1datA1 ARG 52 HG3 -0.11 -0.04 0.09 -0.04 1.67 1.57 1datA1 ARG 52 HD2 -0.71 -0.06 -0.15 -0.04 3.22 2.26 1datA1 ARG 52 HD3 -0.26 0.02 -0.14 -0.04 3.22 2.80 1datA1 GLU 53 H -0.32 0.58 -0.13 -0.55 8.60 8.19 1datA1 GLU 53 HA -0.18 0.02 0.63 -0.75 4.29 4.01 1datA1 GLU 53 HB2 -0.34 0.06 0.14 -0.04 2.09 1.90 1datA1 GLU 53 HB3 -0.28 0.12 0.17 -0.04 1.99 1.96 1datA1 GLU 53 HG2 -0.12 -0.09 0.05 -0.04 2.34 2.13 1datA1 GLU 53 HG3 -0.08 0.01 0.04 -0.04 2.34 2.26 1datA1 LEU 54 H -0.39 0.45 -0.13 -0.55 8.37 7.75 1datA1 LEU 54 HA -0.28 -0.00 0.46 -0.75 4.35 3.77 1datA1 LEU 54 HB2 -0.85 0.14 0.21 -0.04 1.64 1.10 1datA1 LEU 54 HB3 -1.04 -0.07 0.02 -0.04 1.64 0.51 1datA1 LEU 54 HG -0.84 0.16 0.09 -0.04 1.64 1.01 1datA1 LEU 54 HD13 -0.73 -0.02 -0.02 -0.04 0.93 0.12 1datA1 LEU 54 HD23 -0.34 -0.02 0.00 -0.04 0.89 0.50 1datA1 ALA 55 H -0.09 0.58 -0.12 -0.55 8.40 8.23 1datA1 ALA 55 HA 0.19 -0.04 0.49 -0.75 4.34 4.24 1datA1 ALA 55 HB3 0.11 0.05 0.05 -0.04 1.41 1.58 1datA1 GLU 56 H -0.03 0.40 -0.31 -0.55 8.60 8.11 1datA1 GLU 56 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 1datA1 GLU 56 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 1datA1 GLU 56 HB3 -0.04 0.14 0.18 -0.04 1.99 2.23 1datA1 GLU 56 HG2 -0.00 -0.04 -0.13 -0.04 2.34 2.13 1datA1 GLU 56 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 1datA1 GLU 57 H -0.04 0.54 -0.04 -0.55 8.60 8.51 1datA1 GLU 57 HA 0.01 0.00 0.39 -0.75 4.29 3.94 1datA1 GLU 57 HB2 -0.08 0.16 0.18 -0.04 2.09 2.31 1datA1 GLU 57 HB3 -0.01 0.01 0.01 -0.04 1.99 1.97 1datA1 GLU 57 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1datA1 GLU 57 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1datA1 LYS 58 H 0.08 0.68 -0.09 -0.55 8.42 8.54 1datA1 LYS 58 HA 0.31 -0.01 0.58 -0.75 4.32 4.44 1datA1 LYS 58 HB2 0.18 0.08 0.15 -0.04 1.87 2.24 1datA1 LYS 58 HB3 0.16 0.05 0.09 -0.04 1.79 2.05 1datA1 LYS 58 HG2 0.17 0.21 0.02 -0.04 1.46 1.82 1datA1 LYS 58 HG3 0.23 -0.06 -0.10 -0.04 1.46 1.48 1datA1 LYS 58 HD2 -0.13 -0.03 0.04 -0.04 1.69 1.53 1datA1 LYS 58 HD3 0.17 -0.03 -0.08 -0.04 1.68 1.71 1datA1 LYS 58 HE2 0.11 0.03 -0.03 -0.04 2.99 3.06 1datA1 LYS 58 HE3 0.11 -0.02 -0.03 -0.04 2.99 3.01 1datA1 ARG 59 H 0.12 0.60 -0.10 -0.55 8.46 8.53 1datA1 ARG 59 HA 0.14 -0.03 0.37 -0.75 4.34 4.06 1datA1 ARG 59 HB2 0.09 0.15 0.19 -0.04 1.90 2.29 1datA1 ARG 59 HB3 0.07 0.10 0.17 -0.04 1.80 2.10 1datA1 ARG 59 HG2 0.07 -0.08 0.07 -0.04 1.67 1.69 1datA1 ARG 59 HG3 0.06 -0.01 0.03 -0.04 1.67 1.72 1datA1 ARG 59 HD2 0.04 -0.02 -0.11 -0.04 3.22 3.09 1datA1 ARG 59 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1datA1 GLU 60 H 0.08 0.74 -0.07 -0.55 8.60 8.80 1datA1 GLU 60 HA 0.05 -0.04 0.41 -0.75 4.29 3.95 1datA1 GLU 60 HB2 0.03 0.16 0.21 -0.04 2.09 2.46 1datA1 GLU 60 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 1datA1 GLU 60 HG2 0.01 -0.07 0.03 -0.04 2.34 2.28 1datA1 GLU 60 HG3 0.03 0.07 0.08 -0.04 2.34 2.49 1datA1 GLY 61 H 0.15 0.56 -0.11 -0.55 8.43 8.49 1datA1 GLY 61 HA2 0.05 0.01 0.44 -0.51 4.01 4.00 1datA1 GLY 61 HA3 0.19 0.07 0.31 -0.51 4.01 4.07 1datA1 ALA 62 H 0.18 0.57 -0.12 -0.55 8.40 8.49 1datA1 ALA 62 HA 0.03 -0.03 0.52 -0.75 4.34 4.11 1datA1 ALA 62 HB3 0.17 0.05 0.14 -0.04 1.41 1.73 1datA1 GLU 63 H 0.09 0.55 -0.08 -0.55 8.60 8.61 1datA1 GLU 63 HA 0.08 -0.02 0.41 -0.75 4.29 4.02 1datA1 GLU 63 HB2 0.05 0.19 0.14 -0.04 2.09 2.43 1datA1 GLU 63 HB3 0.05 -0.05 0.01 -0.04 1.99 1.95 1datA1 GLU 63 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 1datA1 GLU 63 HG3 0.07 0.20 0.06 -0.04 2.34 2.63 1datA1 ARG 64 H 0.08 0.48 -0.22 -0.55 8.46 8.25 1datA1 ARG 64 HA 0.07 0.01 0.56 -0.75 4.34 4.23 1datA1 ARG 64 HB2 -0.02 0.04 0.11 -0.04 1.90 1.99 1datA1 ARG 64 HB3 0.12 0.14 0.20 -0.04 1.80 2.21 1datA1 ARG 64 HG2 0.24 -0.02 -0.12 -0.04 1.67 1.73 1datA1 ARG 64 HG3 0.07 -0.06 0.04 -0.04 1.67 1.69 1datA1 ARG 64 HD2 -0.40 0.03 -0.00 -0.04 3.22 2.81 1datA1 ARG 64 HD3 -0.90 -0.02 -0.01 -0.04 3.22 2.25 1datA1 LEU 65 H 0.15 0.52 -0.14 -0.55 8.37 8.36 1datA1 LEU 65 HA 0.17 -0.01 0.39 -0.75 4.35 4.14 1datA1 LEU 65 HB2 0.01 0.18 0.26 -0.04 1.64 2.05 1datA1 LEU 65 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 1datA1 LEU 65 HG -0.06 0.14 0.04 -0.04 1.64 1.73 1datA1 LEU 65 HD13 -0.40 -0.03 -0.13 -0.04 0.93 0.33 1datA1 LEU 65 HD23 -0.13 -0.03 -0.01 -0.04 0.89 0.68 1datA1 LEU 66 H 0.06 0.62 -0.07 -0.55 8.37 8.43 1datA1 LEU 66 HA -0.00 -0.04 0.35 -0.75 4.35 3.91 1datA1 LEU 66 HB2 0.08 0.11 0.19 -0.04 1.64 1.98 1datA1 LEU 66 HB3 0.08 -0.03 0.03 -0.04 1.64 1.68 1datA1 LEU 66 HG 0.10 0.11 0.03 -0.04 1.64 1.84 1datA1 LEU 66 HD13 0.29 -0.01 -0.06 -0.04 0.93 1.10 1datA1 LEU 66 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 1datA1 LYS 67 H 0.04 0.64 -0.15 -0.55 8.42 8.39 1datA1 LYS 67 HA -0.00 -0.01 0.33 -0.75 4.32 3.89 1datA1 LYS 67 HB2 0.03 0.14 0.19 -0.04 1.87 2.19 1datA1 LYS 67 HB3 0.02 0.08 0.15 -0.04 1.79 2.00 1datA1 LYS 67 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1datA1 LYS 67 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.36 1datA1 LYS 67 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 1datA1 LYS 67 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1datA1 LYS 67 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1datA1 LYS 67 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1datA1 MET 68 H -0.06 0.51 -0.21 -0.55 8.47 8.16 1datA1 MET 68 HA -0.19 -0.00 0.39 -0.75 4.52 3.97 1datA1 MET 68 HB2 -0.61 0.05 0.10 -0.04 2.15 1.65 1datA1 MET 68 HB3 -0.36 0.15 0.15 -0.04 2.03 1.93 1datA1 MET 68 HG2 -0.41 -0.05 -0.05 -0.04 2.63 2.07 1datA1 MET 68 HG3 -1.43 -0.02 -0.02 -0.04 2.56 1.05 1datA1 MET 68 HE3 -0.12 -0.02 -0.26 -0.04 2.10 1.66 1datA1 GLN 69 H -0.10 0.66 -0.05 -0.55 8.47 8.43 1datA1 GLN 69 HA -0.10 -0.07 0.37 -0.75 4.36 3.81 1datA1 GLN 69 HB2 -0.04 0.03 0.04 -0.04 2.15 2.14 1datA1 GLN 69 HB3 -0.04 0.19 0.12 -0.04 2.02 2.24 1datA1 GLN 69 HG2 -0.04 -0.05 -0.28 -0.04 2.40 1.98 1datA1 GLN 69 HG3 -0.01 0.05 -0.57 -0.04 2.39 1.82 1datA1 GLN 69 HE21 0.01 0.22 0.03 -0.04 6.97 7.20 1datA1 GLN 69 HE22 -0.05 -0.03 -0.17 -0.04 7.69 7.40 1datA1 ASN 70 H -0.06 0.51 -0.23 -0.55 8.53 8.20 1datA1 ASN 70 HA -0.06 0.14 0.57 -0.75 4.76 4.65 1datA1 ASN 70 HB2 -0.04 0.19 0.16 -0.04 2.88 3.15 1datA1 ASN 70 HB3 -0.04 -0.04 -0.06 -0.04 2.79 2.61 1datA1 ASN 70 HD21 0.02 -0.06 0.00 -0.04 7.03 6.96 1datA1 ASN 70 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1datA1 GLN 71 H -0.11 0.46 -0.02 -0.55 8.47 8.26 1datA1 GLN 71 HA -0.09 0.02 0.47 -0.75 4.36 4.01 1datA1 GLN 71 HB2 -0.14 0.05 0.15 -0.04 2.15 2.17 1datA1 GLN 71 HB3 -0.12 -0.05 -0.01 -0.04 2.02 1.81 1datA1 GLN 71 HG2 -0.05 -0.04 0.05 -0.04 2.40 2.32 1datA1 GLN 71 HG3 -0.06 0.24 0.07 -0.04 2.39 2.59 1datA1 GLN 71 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1datA1 GLN 71 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1datA1 ARG 72 H -0.27 0.47 -0.30 -0.55 8.46 7.80 1datA1 ARG 72 HA -0.31 0.19 0.75 -0.75 4.34 4.23 1datA1 ARG 72 HB2 -0.92 0.07 0.11 -0.04 1.90 1.12 1datA1 ARG 72 HB3 -1.35 -0.10 0.09 -0.04 1.80 0.40 1datA1 ARG 72 HG2 -0.33 0.03 -0.09 -0.04 1.67 1.24 1datA1 ARG 72 HG3 -0.45 -0.10 -0.05 -0.04 1.67 1.03 1datA1 ARG 72 HD2 -0.34 0.08 0.05 -0.04 3.22 2.97 1datA1 ARG 72 HD3 -0.43 -0.01 -0.06 -0.04 3.22 2.69 1datA1 GLY 73 H -0.16 0.40 -0.29 -0.55 8.43 7.83 1datA1 GLY 73 HA2 -0.06 0.06 0.32 -0.51 4.01 3.83 1datA1 GLY 73 HA3 -0.06 -0.01 0.71 -0.51 4.01 4.14 1datA1 GLY 74 H -0.11 0.41 0.03 -0.55 8.43 8.21 1datA1 GLY 74 HA2 0.12 0.08 0.62 -0.51 4.01 4.32 1datA1 GLY 74 HA3 0.22 -0.05 0.25 -0.51 4.01 3.92 1datA1 ARG 75 H 0.03 0.15 0.07 -0.55 8.46 8.16 1datA1 ARG 75 HA -0.01 0.18 0.98 -0.75 4.34 4.74 1datA1 ARG 75 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.89 1datA1 ARG 75 HB3 -0.01 0.09 -0.05 -0.04 1.80 1.79 1datA1 ARG 75 HG2 0.01 -0.01 -0.19 -0.04 1.67 1.44 1datA1 ARG 75 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.60 1datA1 ARG 75 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1datA1 ARG 75 HD3 -0.00 0.13 -0.06 -0.04 3.22 3.25 1datA1 ALA 76 H -0.04 0.18 0.04 -0.55 8.40 8.03 1datA1 ALA 76 HA -0.18 0.03 0.56 -0.75 4.34 4.00 1datA1 ALA 76 HB3 -0.24 0.01 0.05 -0.04 1.41 1.19 1datA1 LEU 77 H -0.27 0.22 0.24 -0.55 8.37 8.01 1datA1 LEU 77 HA -0.11 0.12 0.54 -0.75 4.35 4.14 1datA1 LEU 77 HB2 -0.09 -0.03 0.08 -0.04 1.64 1.56 1datA1 LEU 77 HB3 -0.04 0.05 -0.01 -0.04 1.64 1.59 1datA1 LEU 77 HG -0.06 0.09 -0.29 -0.04 1.64 1.35 1datA1 LEU 77 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1datA1 LEU 77 HD23 -0.01 0.06 0.10 -0.04 0.89 1.00 1datA1 PHE 78 H 0.08 0.21 0.13 -0.55 8.34 8.22 1datA1 PHE 78 HA 0.01 0.13 0.64 -0.75 4.62 4.64 1datA1 PHE 78 HB2 0.01 -0.01 0.01 -0.04 3.15 3.12 1datA1 PHE 78 HB3 0.01 0.08 -0.00 -0.04 3.06 3.10 1datA1 PHE 78 HD2 0.01 0.03 -0.06 -0.04 7.28 7.21 1datA1 PHE 78 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 1datA1 PHE 78 HZ 0.01 0.00 -0.07 -0.04 7.32 7.23 1datA1 GLN 79 H 0.17 0.27 0.20 -0.55 8.47 8.57 1datA1 GLN 79 HA 0.06 0.10 0.71 -0.75 4.36 4.49 1datA1 GLN 79 HB2 0.04 -0.01 -0.12 -0.04 2.15 2.02 1datA1 GLN 79 HB3 0.06 0.13 -0.03 -0.04 2.02 2.14 1datA1 GLN 79 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 1datA1 GLN 79 HG3 0.03 -0.05 0.07 -0.04 2.39 2.40 1datA1 GLN 79 HE21 0.01 0.00 -0.09 -0.04 6.97 6.85 1datA1 GLN 79 HE22 0.01 -0.01 -0.21 -0.04 7.69 7.44 1datA1 ASP 80 H 0.05 0.09 0.11 -0.55 8.40 8.10 1datA1 ASP 80 HA 0.04 0.06 0.38 -0.75 4.63 4.36 1datA1 ASP 80 HB2 0.04 -0.03 0.05 -0.04 2.71 2.73 1datA1 ASP 80 HB3 0.04 0.07 -0.12 -0.04 2.70 2.65 1datA1 LEU 81 H 0.03 0.17 0.12 -0.55 8.37 8.14 1datA1 LEU 81 HA 0.08 0.18 0.98 -0.75 4.35 4.83 1datA1 LEU 81 HB2 -0.04 -0.05 0.12 -0.04 1.64 1.64 1datA1 LEU 81 HB3 0.12 0.10 -0.05 -0.04 1.64 1.77 1datA1 LEU 81 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1datA1 LEU 81 HD13 -0.10 0.00 -0.10 -0.04 0.93 0.69 1datA1 LEU 81 HD23 0.08 0.02 -0.05 -0.04 0.89 0.89 1datA1 GLN 82 H 0.08 0.16 0.01 -0.55 8.47 8.18 1datA1 GLN 82 HA 0.08 -0.01 0.54 -0.75 4.36 4.22 1datA1 GLN 82 HB2 0.06 0.00 0.07 -0.04 2.15 2.24 1datA1 GLN 82 HB3 0.04 0.07 0.04 -0.04 2.02 2.13 1datA1 GLN 82 HG2 0.05 -0.02 -0.03 -0.04 2.40 2.36 1datA1 GLN 82 HG3 0.04 0.01 0.01 -0.04 2.39 2.40 1datA1 GLN 82 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1datA1 GLN 82 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 1datA1 LYS 83 H 0.08 0.04 0.13 -0.55 8.42 8.11 1datA1 LYS 83 HA 0.02 0.08 0.43 -0.75 4.32 4.10 1datA1 LYS 83 HB2 -0.05 0.06 0.08 -0.04 1.87 1.92 1datA1 LYS 83 HB3 0.05 -0.05 0.12 -0.04 1.79 1.87 1datA1 LYS 83 HG2 0.00 -0.13 -0.01 -0.04 1.46 1.29 1datA1 LYS 83 HG3 -0.03 0.28 -0.36 -0.04 1.46 1.31 1datA1 LYS 83 HD2 -0.03 0.03 -0.04 -0.04 1.69 1.60 1datA1 LYS 83 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 1datA1 LYS 83 HE2 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1datA1 LYS 83 HE3 -0.05 0.10 -0.10 -0.04 2.99 2.90 1datA1 PRO 84 HA 0.01 0.01 0.42 -0.51 4.44 4.37 1datA1 PRO 84 HB2 0.13 0.20 0.04 -0.04 2.28 2.60 1datA1 PRO 84 HB3 0.21 -0.05 0.15 -0.04 2.02 2.29 1datA1 PRO 84 HG2 -0.17 0.06 0.07 -0.04 2.03 1.94 1datA1 PRO 84 HG3 -0.29 0.02 -0.16 -0.04 2.03 1.56 1datA1 PRO 84 HD2 -0.24 0.10 0.15 -0.04 3.68 3.65 1datA1 PRO 84 HD3 -0.77 0.10 0.17 -0.04 3.65 3.11 1datA1 SER 85 H 0.05 0.08 0.15 -0.55 8.46 8.19 1datA1 SER 85 HA -0.07 0.11 0.39 -0.75 4.49 4.17 1datA1 SER 85 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.89 1datA1 SER 85 HB3 -0.01 0.03 0.10 -0.04 3.93 4.00 1datA1 GLN 86 H -0.38 0.09 -0.18 -0.55 8.47 7.46 1datA1 GLN 86 HA -0.46 0.17 0.95 -0.75 4.36 4.27 1datA1 GLN 86 HB2 -2.32 -0.06 -0.01 -0.04 2.15 -0.29 1datA1 GLN 86 HB3 -1.29 0.19 0.05 -0.04 2.02 0.93 1datA1 GLN 86 HG2 -0.40 0.02 0.03 -0.04 2.40 2.00 1datA1 GLN 86 HG3 -0.37 -0.06 -0.44 -0.04 2.39 1.47 1datA1 GLN 86 HE21 -0.13 -0.04 -0.04 -0.04 6.97 6.72 1datA1 GLN 86 HE22 -0.52 0.30 0.11 -0.04 7.69 7.53 1datA1 ASP 87 H -0.41 0.12 0.11 -0.55 8.40 7.67 1datA1 ASP 87 HA -0.23 0.23 0.88 -0.75 4.63 4.75 1datA1 ASP 87 HB2 -0.20 -0.05 0.05 -0.04 2.71 2.48 1datA1 ASP 87 HB3 -0.12 0.00 -0.04 -0.04 2.70 2.51 1datA1 GLU 88 H -0.56 0.16 0.13 -0.55 8.60 7.78 1datA1 GLU 88 HA -0.46 0.19 0.66 -0.75 4.29 3.92 1datA1 GLU 88 HB2 -0.23 -0.01 0.07 -0.04 2.09 1.88 1datA1 GLU 88 HB3 -0.18 -0.07 0.03 -0.04 1.99 1.73 1datA1 GLU 88 HG2 0.10 0.09 0.05 -0.04 2.34 2.55 1datA1 GLU 88 HG3 -0.07 -0.01 -0.17 -0.04 2.34 2.05 1datA1 TRP 89 H -1.78 0.17 0.07 -0.55 7.97 5.89 1datA1 TRP 89 HA -0.30 0.24 0.82 -0.75 4.62 4.62 1datA1 TRP 89 HB2 -0.82 0.04 -0.02 -0.04 3.23 2.39 1datA1 TRP 89 HB3 -0.18 -0.02 0.03 -0.04 3.23 3.02 1datA1 TRP 89 HD1 -0.47 0.03 -0.19 -0.04 7.22 6.55 1datA1 TRP 89 HE1 -0.11 0.10 -0.42 -0.04 10.20 9.73 1datA1 TRP 89 HE3 -0.13 0.00 -0.03 -0.04 7.59 7.39 1datA1 TRP 89 HZ2 -0.15 0.10 -0.02 -0.04 7.44 7.32 1datA1 TRP 89 HZ3 -0.11 0.00 -0.03 -0.04 7.13 6.94 1datA1 TRP 89 HH2 -0.14 -0.09 0.02 -0.04 7.19 6.93 1datA1 GLY 90 H -0.17 0.05 -0.04 -0.55 8.43 7.72 1datA1 GLY 90 HA2 0.07 0.04 0.27 -0.51 4.01 3.88 1datA1 GLY 90 HA3 0.08 0.07 0.64 -0.51 4.01 4.30 1datA1 THR 91 H 0.15 0.08 0.18 -0.55 8.28 8.14 1datA1 THR 91 HA 0.32 0.29 0.89 -0.75 4.39 5.14 1datA1 THR 91 HB 0.15 -0.04 0.17 -0.04 4.32 4.56 1datA1 THR 91 HG23 0.11 0.03 -0.04 -0.04 1.22 1.28 1datA1 THR 92 H 0.25 0.19 0.15 -0.55 8.28 8.32 1datA1 THR 92 HA 0.21 0.08 0.24 -0.75 4.39 4.16 1datA1 THR 92 HB 0.00 0.04 0.13 -0.04 4.32 4.45 1datA1 THR 92 HG23 -0.10 0.01 -0.05 -0.04 1.22 1.03 1datA1 PRO 93 HA -0.01 0.08 0.47 -0.51 4.44 4.47 1datA1 PRO 93 HB2 0.02 0.09 -0.04 -0.04 2.28 2.30 1datA1 PRO 93 HB3 -0.04 0.06 0.03 -0.04 2.02 2.03 1datA1 PRO 93 HG2 0.04 0.05 0.00 -0.04 2.03 2.08 1datA1 PRO 93 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.07 1datA1 PRO 93 HD2 0.10 -0.08 -0.23 -0.04 3.68 3.43 1datA1 PRO 93 HD3 0.02 0.12 0.11 -0.04 3.65 3.86 1datA1 ASP 94 H 0.12 0.14 -0.22 -0.55 8.40 7.90 1datA1 ASP 94 HA 0.09 0.04 0.44 -0.75 4.63 4.44 1datA1 ASP 94 HB2 0.17 0.26 0.20 -0.04 2.71 3.30 1datA1 ASP 94 HB3 0.11 0.05 0.03 -0.04 2.70 2.85 1datA1 ALA 95 H 0.26 0.51 -0.14 -0.55 8.40 8.48 1datA1 ALA 95 HA 0.18 0.06 0.56 -0.75 4.34 4.39 1datA1 ALA 95 HB3 0.40 0.02 -0.00 -0.04 1.41 1.79 1datA1 MET 96 H 0.17 0.73 0.01 -0.55 8.47 8.83 1datA1 MET 96 HA 0.30 -0.01 0.35 -0.75 4.52 4.41 1datA1 MET 96 HB2 0.05 0.12 0.12 -0.04 2.15 2.39 1datA1 MET 96 HB3 0.05 0.05 0.08 -0.04 2.03 2.16 1datA1 MET 96 HG2 -0.00 -0.02 -0.08 -0.04 2.63 2.49 1datA1 MET 96 HG3 0.10 0.00 -0.00 -0.04 2.56 2.62 1datA1 MET 96 HE3 -0.35 0.00 -0.04 -0.04 2.10 1.67 1datA1 LYS 97 H 0.09 0.57 -0.16 -0.55 8.42 8.37 1datA1 LYS 97 HA 0.07 -0.00 0.43 -0.75 4.32 4.06 1datA1 LYS 97 HB2 0.07 0.12 0.23 -0.04 1.87 2.25 1datA1 LYS 97 HB3 0.06 -0.03 0.03 -0.04 1.79 1.82 1datA1 LYS 97 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 1datA1 LYS 97 HG3 0.04 0.06 0.09 -0.04 1.46 1.60 1datA1 LYS 97 HD2 0.04 -0.00 0.01 -0.04 1.69 1.69 1datA1 LYS 97 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.65 1datA1 LYS 97 HE2 0.05 0.05 -0.14 -0.04 2.99 2.90 1datA1 LYS 97 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1datA1 ALA 98 H 0.11 0.51 -0.22 -0.55 8.40 8.26 1datA1 ALA 98 HA 0.08 -0.02 0.34 -0.75 4.34 3.98 1datA1 ALA 98 HB3 0.14 0.05 0.14 -0.04 1.41 1.69 1datA1 ALA 99 H 0.11 0.59 -0.09 -0.55 8.40 8.46 1datA1 ALA 99 HA 0.07 -0.00 0.44 -0.75 4.34 4.09 1datA1 ALA 99 HB3 0.40 0.02 0.09 -0.04 1.41 1.88 1datA1 ILE 100 H 0.13 0.64 -0.08 -0.55 8.25 8.39 1datA1 ILE 100 HA 0.10 -0.02 0.47 -0.75 4.18 3.98 1datA1 ILE 100 HB 0.10 0.06 0.10 -0.04 1.89 2.10 1datA1 ILE 100 HG12 0.05 -0.01 -0.06 -0.04 1.49 1.43 1datA1 ILE 100 HG13 0.06 -0.07 0.11 -0.04 1.21 1.27 1datA1 ILE 100 HG23 0.06 0.06 0.06 -0.04 0.93 1.06 1datA1 ILE 100 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 1datA1 VAL 101 H 0.06 0.54 -0.05 -0.55 8.24 8.24 1datA1 VAL 101 HA 0.03 0.01 0.43 -0.75 4.13 3.85 1datA1 VAL 101 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 1datA1 VAL 101 HG13 0.04 0.08 0.05 -0.04 0.97 1.11 1datA1 VAL 101 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 1datA1 LEU 102 H 0.03 0.47 -0.24 -0.55 8.37 8.08 1datA1 LEU 102 HA -0.02 0.01 0.53 -0.75 4.35 4.12 1datA1 LEU 102 HB2 -0.08 0.04 0.14 -0.04 1.64 1.71 1datA1 LEU 102 HB3 -0.02 0.20 0.26 -0.04 1.64 2.04 1datA1 LEU 102 HG -0.10 -0.02 -0.11 -0.04 1.64 1.36 1datA1 LEU 102 HD13 -0.10 -0.02 0.07 -0.04 0.93 0.83 1datA1 LEU 102 HD23 -0.51 -0.00 0.05 -0.04 0.89 0.38 1datA1 GLU 103 H 0.07 0.63 0.02 -0.55 8.60 8.78 1datA1 GLU 103 HA 0.03 -0.01 0.37 -0.75 4.29 3.93 1datA1 GLU 103 HB2 0.08 0.11 0.19 -0.04 2.09 2.43 1datA1 GLU 103 HB3 0.06 -0.06 0.03 -0.04 1.99 1.98 1datA1 GLU 103 HG2 0.17 0.22 0.07 -0.04 2.34 2.75 1datA1 GLU 103 HG3 0.11 -0.04 -0.04 -0.04 2.34 2.33 1datA1 LYS 104 H 0.04 0.62 -0.11 -0.55 8.42 8.42 1datA1 LYS 104 HA 0.03 -0.01 0.43 -0.75 4.32 4.01 1datA1 LYS 104 HB2 0.02 0.13 0.11 -0.04 1.87 2.10 1datA1 LYS 104 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1datA1 LYS 104 HG2 0.04 0.12 0.09 -0.04 1.46 1.66 1datA1 LYS 104 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.41 1datA1 LYS 104 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1datA1 LYS 104 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1datA1 LYS 104 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1datA1 LYS 104 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1datA1 SER 105 H 0.01 0.50 -0.28 -0.55 8.46 8.16 1datA1 SER 105 HA 0.01 -0.02 0.47 -0.75 4.49 4.20 1datA1 SER 105 HB2 -0.01 0.18 0.23 -0.04 3.95 4.30 1datA1 SER 105 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 1datA1 LEU 106 H -0.02 0.55 -0.02 -0.55 8.37 8.34 1datA1 LEU 106 HA -0.01 0.01 0.40 -0.75 4.35 4.00 1datA1 LEU 106 HB2 -0.05 0.11 0.15 -0.04 1.64 1.81 1datA1 LEU 106 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.47 1datA1 LEU 106 HG -0.14 0.09 0.03 -0.04 1.64 1.58 1datA1 LEU 106 HD13 -0.46 -0.01 -0.00 -0.04 0.93 0.42 1datA1 LEU 106 HD23 -0.28 0.01 -0.12 -0.04 0.89 0.46 1datA1 ASN 107 H 0.03 0.70 -0.14 -0.55 8.53 8.57 1datA1 ASN 107 HA 0.07 -0.04 0.35 -0.75 4.76 4.38 1datA1 ASN 107 HB2 0.04 0.11 0.12 -0.04 2.88 3.12 1datA1 ASN 107 HB3 0.03 0.09 0.16 -0.04 2.79 3.02 1datA1 ASN 107 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1datA1 ASN 107 HD22 0.03 0.03 -0.03 -0.04 7.74 7.72 1datA1 GLN 108 H 0.03 0.67 -0.10 -0.55 8.47 8.53 1datA1 GLN 108 HA 0.02 -0.04 0.42 -0.75 4.36 4.01 1datA1 GLN 108 HB2 0.02 0.06 0.15 -0.04 2.15 2.34 1datA1 GLN 108 HB3 0.02 0.16 0.17 -0.04 2.02 2.33 1datA1 GLN 108 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 1datA1 GLN 108 HG3 0.02 -0.05 -0.15 -0.04 2.39 2.17 1datA1 GLN 108 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1datA1 GLN 108 HE22 0.02 -0.07 0.04 -0.04 7.69 7.64 1datA1 ALA 109 H 0.03 0.54 -0.14 -0.55 8.40 8.29 1datA1 ALA 109 HA 0.03 -0.02 0.51 -0.75 4.34 4.11 1datA1 ALA 109 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1datA1 LEU 110 H 0.06 0.66 -0.09 -0.55 8.37 8.45 1datA1 LEU 110 HA 0.03 -0.01 0.52 -0.75 4.35 4.14 1datA1 LEU 110 HB2 0.08 0.21 0.23 -0.04 1.64 2.11 1datA1 LEU 110 HB3 0.08 -0.09 0.02 -0.04 1.64 1.60 1datA1 LEU 110 HG 0.14 0.17 0.02 -0.04 1.64 1.93 1datA1 LEU 110 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.95 1datA1 LEU 110 HD23 -0.10 -0.02 0.00 -0.04 0.89 0.72 1datA1 LEU 111 H 0.04 0.67 -0.01 -0.55 8.37 8.53 1datA1 LEU 111 HA 0.04 -0.04 0.33 -0.75 4.35 3.92 1datA1 LEU 111 HB2 0.02 0.12 0.21 -0.04 1.64 1.96 1datA1 LEU 111 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 1datA1 LEU 111 HG 0.02 0.19 0.07 -0.04 1.64 1.87 1datA1 LEU 111 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1datA1 LEU 111 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.78 1datA1 ASP 112 H 0.04 0.87 -0.01 -0.55 8.40 8.75 1datA1 ASP 112 HA 0.04 0.01 0.66 -0.75 4.63 4.59 1datA1 ASP 112 HB2 0.03 0.11 0.17 -0.04 2.71 2.98 1datA1 ASP 112 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 1datA1 LEU 113 H 0.05 0.65 -0.11 -0.55 8.37 8.41 1datA1 LEU 113 HA 0.02 -0.02 0.48 -0.75 4.35 4.08 1datA1 LEU 113 HB2 0.02 0.07 0.13 -0.04 1.64 1.81 1datA1 LEU 113 HB3 0.03 0.12 0.18 -0.04 1.64 1.94 1datA1 LEU 113 HG 0.02 -0.05 -0.15 -0.04 1.64 1.42 1datA1 LEU 113 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1datA1 LEU 113 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 1datA1 HIS 114 H 0.15 0.65 -0.14 -0.55 8.41 8.53 1datA1 HIS 114 HA 0.03 -0.04 0.49 -0.75 4.63 4.35 1datA1 HIS 114 HB2 0.03 0.05 0.08 -0.04 3.26 3.39 1datA1 HIS 114 HB3 0.02 0.18 0.13 -0.04 3.20 3.48 1datA1 HIS 114 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 1datA1 HIS 114 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1datA1 ALA 115 H 0.13 0.57 -0.08 -0.55 8.40 8.47 1datA1 ALA 115 HA 0.12 0.01 0.59 -0.75 4.34 4.30 1datA1 ALA 115 HB3 0.05 0.05 0.15 -0.04 1.41 1.61 1datA1 LEU 116 H 0.03 0.49 -0.20 -0.55 8.37 8.14 1datA1 LEU 116 HA 0.00 0.03 0.45 -0.75 4.35 4.08 1datA1 LEU 116 HB2 -0.00 0.05 0.11 -0.04 1.64 1.76 1datA1 LEU 116 HB3 -0.00 0.14 0.19 -0.04 1.64 1.93 1datA1 LEU 116 HG -0.04 -0.07 -0.22 -0.04 1.64 1.27 1datA1 LEU 116 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1datA1 LEU 116 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1datA1 GLY 117 H -0.02 0.63 -0.05 -0.55 8.43 8.44 1datA1 GLY 117 HA2 -0.03 -0.04 0.45 -0.51 4.01 3.89 1datA1 GLY 117 HA3 -0.07 0.05 0.31 -0.51 4.01 3.79 1datA1 SER 118 H -0.03 0.71 -0.10 -0.55 8.46 8.50 1datA1 SER 118 HA -0.00 -0.02 0.55 -0.75 4.49 4.26 1datA1 SER 118 HB2 0.06 0.13 0.23 -0.04 3.95 4.33 1datA1 SER 118 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 1datA1 ALA 119 H 0.01 0.64 -0.06 -0.55 8.40 8.45 1datA1 ALA 119 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1datA1 ALA 119 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1datA1 GLN 120 H -0.01 0.68 -0.05 -0.55 8.47 8.54 1datA1 GLN 120 HA -0.01 0.06 0.64 -0.75 4.36 4.30 1datA1 GLN 120 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1datA1 GLN 120 HB3 -0.02 -0.07 0.10 -0.04 2.02 1.98 1datA1 GLN 120 HG2 -0.03 0.18 0.04 -0.04 2.40 2.56 1datA1 GLN 120 HG3 -0.05 -0.20 -0.01 -0.04 2.39 2.08 1datA1 GLN 120 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.89 1datA1 GLN 120 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 1datA1 ALA 121 H 0.00 0.33 -0.71 -0.55 8.40 7.48 1datA1 ALA 121 HA 0.01 0.05 0.35 -0.75 4.34 3.99 1datA1 ALA 121 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1datA1 ASP 122 H -0.00 0.80 0.05 -0.55 8.40 8.70 1datA1 ASP 122 HA 0.04 0.26 0.95 -0.75 4.63 5.14 1datA1 ASP 122 HB2 0.02 0.10 0.03 -0.04 2.71 2.82 1datA1 ASP 122 HB3 0.02 -0.10 0.27 -0.04 2.70 2.85 1datA1 PRO 123 HA 0.01 0.05 0.46 -0.51 4.44 4.46 1datA1 PRO 123 HB2 0.05 0.04 -0.07 -0.04 2.28 2.26 1datA1 PRO 123 HB3 0.03 0.05 0.07 -0.04 2.02 2.13 1datA1 PRO 123 HG2 0.04 0.05 0.06 -0.04 2.03 2.15 1datA1 PRO 123 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 1datA1 PRO 123 HD2 0.05 0.09 0.21 -0.04 3.68 3.99 1datA1 PRO 123 HD3 0.03 0.45 -0.19 -0.04 3.65 3.90 1datA1 HIS 124 H 0.15 0.22 -0.12 -0.55 8.41 8.12 1datA1 HIS 124 HA 0.05 0.10 0.55 -0.75 4.63 4.57 1datA1 HIS 124 HB2 0.01 0.06 0.09 -0.04 3.26 3.39 1datA1 HIS 124 HB3 0.01 0.02 0.06 -0.04 3.20 3.26 1datA1 HIS 124 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 1datA1 HIS 124 HE1 -0.16 0.01 -0.07 -0.04 7.75 7.49 1datA1 LEU 125 H 0.11 0.18 -0.20 -0.55 8.37 7.92 1datA1 LEU 125 HA 0.05 0.06 0.45 -0.75 4.35 4.15 1datA1 LEU 125 HB2 0.13 0.02 0.11 -0.04 1.64 1.86 1datA1 LEU 125 HB3 0.03 0.15 0.17 -0.04 1.64 1.95 1datA1 LEU 125 HG 0.06 -0.02 0.02 -0.04 1.64 1.66 1datA1 LEU 125 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.73 1datA1 LEU 125 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.93 1datA1 CYS 126 H -0.04 0.39 -0.13 -0.55 8.50 8.17 1datA1 CYS 126 HA -0.28 0.00 0.41 -0.75 4.58 3.96 1datA1 CYS 126 HB2 -0.06 0.08 0.13 -0.04 2.97 3.08 1datA1 CYS 126 HB3 -0.14 -0.01 0.01 -0.04 2.97 2.78 1datA1 ASP 127 H 0.00 0.66 -0.10 -0.55 8.40 8.42 1datA1 ASP 127 HA 0.03 -0.00 0.54 -0.75 4.63 4.44 1datA1 ASP 127 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1datA1 ASP 127 HB3 -0.03 0.12 0.16 -0.04 2.70 2.90 1datA1 PHE 128 H 0.07 0.60 -0.17 -0.55 8.34 8.28 1datA1 PHE 128 HA 0.08 0.02 0.51 -0.75 4.62 4.48 1datA1 PHE 128 HB2 -0.24 0.08 0.14 -0.04 3.15 3.09 1datA1 PHE 128 HB3 -0.04 0.15 0.23 -0.04 3.06 3.37 1datA1 PHE 128 HD2 0.07 0.01 -0.04 -0.04 7.28 7.29 1datA1 PHE 128 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.26 1datA1 PHE 128 HZ 0.12 0.03 -0.29 -0.04 7.32 7.15 1datA1 LEU 129 H 0.19 0.59 -0.06 -0.55 8.37 8.54 1datA1 LEU 129 HA 0.21 -0.02 0.41 -0.75 4.35 4.20 1datA1 LEU 129 HB2 0.21 0.13 0.17 -0.04 1.64 2.11 1datA1 LEU 129 HB3 0.18 -0.08 0.05 -0.04 1.64 1.75 1datA1 LEU 129 HG 0.18 0.23 0.05 -0.04 1.64 2.05 1datA1 LEU 129 HD13 0.07 -0.00 -0.09 -0.04 0.93 0.87 1datA1 LEU 129 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1datA1 GLU 130 H 0.10 0.54 -0.14 -0.55 8.60 8.56 1datA1 GLU 130 HA 0.05 -0.07 0.48 -0.75 4.29 3.99 1datA1 GLU 130 HB2 0.04 0.10 0.23 -0.04 2.09 2.41 1datA1 GLU 130 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.93 1datA1 GLU 130 HG2 0.06 -0.06 0.03 -0.04 2.34 2.32 1datA1 GLU 130 HG3 0.23 0.01 0.08 -0.04 2.34 2.62 1datA1 SER 131 H -0.11 0.75 0.00 -0.55 8.46 8.56 1datA1 SER 131 HA -0.18 0.04 0.51 -0.75 4.49 4.10 1datA1 SER 131 HB2 -0.30 -0.05 0.09 -0.04 3.95 3.66 1datA1 SER 131 HB3 -0.15 -0.02 0.12 -0.04 3.93 3.85 1datA1 HIS 132 H -0.29 0.58 -0.06 -0.55 8.41 8.09 1datA1 HIS 132 HA -0.28 0.31 1.16 -0.75 4.63 5.06 1datA1 HIS 132 HB2 -0.82 0.04 0.07 -0.04 3.26 2.50 1datA1 HIS 132 HB3 -0.91 -0.06 0.06 -0.04 3.20 2.25 1datA1 HIS 132 HD2 -0.22 -0.00 -0.02 -0.04 6.97 6.68 1datA1 HIS 132 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 1datA1 PHE 133 H 0.11 0.48 0.13 -0.55 8.34 8.51 1datA1 PHE 133 HA 0.01 0.22 1.01 -0.75 4.62 5.11 1datA1 PHE 133 HB2 -0.00 0.03 0.16 -0.04 3.15 3.30 1datA1 PHE 133 HB3 0.07 -0.04 0.02 -0.04 3.06 3.07 1datA1 PHE 133 HD2 -0.11 0.00 -0.02 -0.04 7.28 7.11 1datA1 PHE 133 HE2 -0.57 -0.02 -0.06 -0.04 7.38 6.69 1datA1 PHE 133 HZ -0.10 0.06 -0.01 -0.04 7.32 7.22 1datA1 LEU 134 H 0.12 0.63 0.26 -0.55 8.37 8.84 1datA1 LEU 134 HA 0.09 0.01 0.36 -0.75 4.35 4.05 1datA1 LEU 134 HB2 0.05 0.18 0.20 -0.04 1.64 2.03 1datA1 LEU 134 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 1datA1 LEU 134 HG 0.01 -0.01 -0.00 -0.04 1.64 1.59 1datA1 LEU 134 HD13 0.10 -0.00 -0.10 -0.04 0.93 0.89 1datA1 LEU 134 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1datA1 ASP 135 H -0.01 0.31 -0.09 -0.55 8.40 8.07 1datA1 ASP 135 HA 0.00 0.05 0.56 -0.75 4.63 4.48 1datA1 ASP 135 HB2 -0.02 0.07 0.09 -0.04 2.71 2.81 1datA1 ASP 135 HB3 -0.04 0.09 0.03 -0.04 2.70 2.74 1datA1 GLU 136 H -0.01 0.17 -0.35 -0.55 8.60 7.86 1datA1 GLU 136 HA -0.01 0.03 0.37 -0.75 4.29 3.92 1datA1 GLU 136 HB2 -0.05 0.06 0.08 -0.04 2.09 2.14 1datA1 GLU 136 HB3 0.00 0.12 0.14 -0.04 1.99 2.21 1datA1 GLU 136 HG2 0.03 0.03 0.03 -0.04 2.34 2.38 1datA1 GLU 136 HG3 0.04 -0.06 -0.25 -0.04 2.34 2.02 1datA1 GLU 137 H 0.07 0.61 -0.13 -0.55 8.60 8.60 1datA1 GLU 137 HA 0.06 0.01 0.46 -0.75 4.29 4.08 1datA1 GLU 137 HB2 0.08 0.15 0.14 -0.04 2.09 2.42 1datA1 GLU 137 HB3 0.06 -0.05 -0.04 -0.04 1.99 1.92 1datA1 GLU 137 HG2 0.18 0.11 0.02 -0.04 2.34 2.62 1datA1 GLU 137 HG3 0.12 -0.04 -0.04 -0.04 2.34 2.34 1datA1 VAL 138 H 0.03 0.47 -0.04 -0.55 8.24 8.14 1datA1 VAL 138 HA 0.02 -0.02 0.39 -0.75 4.13 3.77 1datA1 VAL 138 HB 0.01 0.08 0.23 -0.04 2.12 2.39 1datA1 VAL 138 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1datA1 VAL 138 HG23 0.01 0.00 0.07 -0.04 0.95 0.99 1datA1 LYS 139 H 0.01 0.69 -0.12 -0.55 8.42 8.44 1datA1 LYS 139 HA -0.00 -0.00 0.45 -0.75 4.32 4.01 1datA1 LYS 139 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 1datA1 LYS 139 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.71 1datA1 LYS 139 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1datA1 LYS 139 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 1datA1 LYS 139 HD2 -0.02 0.02 -0.14 -0.04 1.69 1.51 1datA1 LYS 139 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1datA1 LYS 139 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1datA1 LYS 139 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1datA1 LEU 140 H 0.01 0.60 -0.07 -0.55 8.37 8.37 1datA1 LEU 140 HA 0.01 0.01 0.44 -0.75 4.35 4.05 1datA1 LEU 140 HB2 0.00 0.04 0.13 -0.04 1.64 1.77 1datA1 LEU 140 HB3 0.03 0.07 0.22 -0.04 1.64 1.92 1datA1 LEU 140 HG 0.05 -0.04 -0.20 -0.04 1.64 1.40 1datA1 LEU 140 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1datA1 LEU 140 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1datA1 ILE 141 H 0.03 0.75 -0.01 -0.55 8.25 8.47 1datA1 ILE 141 HA 0.05 -0.04 0.41 -0.75 4.18 3.85 1datA1 ILE 141 HB 0.03 0.14 0.14 -0.04 1.89 2.15 1datA1 ILE 141 HG12 0.05 -0.07 -0.00 -0.04 1.49 1.43 1datA1 ILE 141 HG13 0.05 0.07 0.06 -0.04 1.21 1.34 1datA1 ILE 141 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1datA1 ILE 141 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 1datA1 LYS 142 H 0.01 0.58 -0.18 -0.55 8.42 8.26 1datA1 LYS 142 HA -0.00 -0.03 0.43 -0.75 4.32 3.97 1datA1 LYS 142 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1datA1 LYS 142 HB3 -0.01 0.16 0.20 -0.04 1.79 2.09 1datA1 LYS 142 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.40 1datA1 LYS 142 HG3 -0.02 0.00 -0.20 -0.04 1.46 1.20 1datA1 LYS 142 HD2 -0.01 -0.09 0.08 -0.04 1.69 1.62 1datA1 LYS 142 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 1datA1 LYS 142 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1datA1 LYS 142 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1datA1 LYS 143 H -0.02 0.52 -0.14 -0.55 8.42 8.23 1datA1 LYS 143 HA -0.14 0.00 0.40 -0.75 4.32 3.82 1datA1 LYS 143 HB2 -0.05 0.11 0.18 -0.04 1.87 2.07 1datA1 LYS 143 HB3 -0.03 0.07 0.16 -0.04 1.79 1.95 1datA1 LYS 143 HG2 -0.56 -0.07 0.04 -0.04 1.46 0.83 1datA1 LYS 143 HG3 -0.14 0.01 0.06 -0.04 1.46 1.34 1datA1 LYS 143 HD2 0.14 0.00 -0.03 -0.04 1.69 1.76 1datA1 LYS 143 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 1datA1 LYS 143 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1datA1 LYS 143 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1datA1 MET 144 H 0.01 0.69 -0.02 -0.55 8.47 8.60 1datA1 MET 144 HA 0.06 -0.03 0.49 -0.75 4.52 4.29 1datA1 MET 144 HB2 0.08 0.13 0.17 -0.04 2.15 2.48 1datA1 MET 144 HB3 0.11 -0.06 0.02 -0.04 2.03 2.06 1datA1 MET 144 HG2 0.31 -0.07 0.02 -0.04 2.63 2.85 1datA1 MET 144 HG3 0.19 0.11 0.04 -0.04 2.56 2.86 1datA1 MET 144 HE3 0.23 -0.01 -0.06 -0.04 2.10 2.23 1datA1 GLY 145 H 0.01 0.69 -0.05 -0.55 8.43 8.53 1datA1 GLY 145 HA2 0.02 -0.03 0.49 -0.51 4.01 3.97 1datA1 GLY 145 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 1datA1 ASP 146 H -0.03 0.72 -0.04 -0.55 8.40 8.50 1datA1 ASP 146 HA 0.01 -0.03 0.31 -0.75 4.63 4.16 1datA1 ASP 146 HB2 -0.10 0.21 0.19 -0.04 2.71 2.98 1datA1 ASP 146 HB3 0.01 -0.06 -0.05 -0.04 2.70 2.56 1datA1 HIS 147 H -0.02 0.61 -0.10 -0.55 8.41 8.36 1datA1 HIS 147 HA 0.14 -0.01 0.56 -0.75 4.63 4.57 1datA1 HIS 147 HB2 -0.03 0.10 0.19 -0.04 3.26 3.48 1datA1 HIS 147 HB3 -0.02 -0.12 0.01 -0.04 3.20 3.03 1datA1 HIS 147 HD2 0.10 -0.04 -0.01 -0.04 6.97 6.97 1datA1 HIS 147 HE1 -0.19 -0.10 -0.04 -0.04 7.75 7.38 1datA1 LEU 148 H 0.04 0.72 -0.06 -0.55 8.37 8.53 1datA1 LEU 148 HA -0.08 -0.09 0.33 -0.75 4.35 3.76 1datA1 LEU 148 HB2 0.02 0.20 0.23 -0.04 1.64 2.04 1datA1 LEU 148 HB3 -0.00 0.02 0.01 -0.04 1.64 1.63 1datA1 LEU 148 HG 0.01 -0.01 -0.01 -0.04 1.64 1.60 1datA1 LEU 148 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 1datA1 LEU 148 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1datA1 THR 149 H 0.00 0.66 -0.10 -0.55 8.28 8.30 1datA1 THR 149 HA -0.01 -0.03 0.42 -0.75 4.39 4.01 1datA1 THR 149 HB 0.01 0.16 0.18 -0.04 4.32 4.63 1datA1 THR 149 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1datA1 ASN 150 H 0.03 0.61 -0.03 -0.55 8.53 8.59 1datA1 ASN 150 HA 0.02 0.00 0.49 -0.75 4.76 4.52 1datA1 ASN 150 HB2 0.23 0.11 0.23 -0.04 2.88 3.41 1datA1 ASN 150 HB3 0.26 -0.08 0.03 -0.04 2.79 2.97 1datA1 ASN 150 HD21 0.08 -0.06 0.01 -0.04 7.03 7.02 1datA1 ASN 150 HD22 0.13 0.29 0.04 -0.04 7.74 8.17 1datA1 ILE 151 H -0.36 0.71 -0.04 -0.55 8.25 8.01 1datA1 ILE 151 HA -0.38 -0.01 0.39 -0.75 4.18 3.44 1datA1 ILE 151 HB -0.28 0.10 0.11 -0.04 1.89 1.78 1datA1 ILE 151 HG12 -1.73 -0.08 -0.01 -0.04 1.49 -0.37 1datA1 ILE 151 HG13 -1.26 0.29 0.09 -0.04 1.21 0.29 1datA1 ILE 151 HG23 -0.25 -0.05 -0.06 -0.04 0.93 0.53 1datA1 ILE 151 HD13 -0.42 -0.04 -0.19 -0.04 0.88 0.19 1datA1 GLN 152 H -0.10 0.71 -0.03 -0.55 8.47 8.50 1datA1 GLN 152 HA -0.04 -0.08 0.34 -0.75 4.36 3.82 1datA1 GLN 152 HB2 -0.03 0.17 0.19 -0.04 2.15 2.43 1datA1 GLN 152 HB3 -0.02 -0.04 0.03 -0.04 2.02 1.96 1datA1 GLN 152 HG2 -0.02 -0.08 0.03 -0.04 2.40 2.28 1datA1 GLN 152 HG3 -0.05 0.02 0.11 -0.04 2.39 2.43 1datA1 GLN 152 HE21 -0.00 -0.04 -0.10 -0.04 6.97 6.78 1datA1 GLN 152 HE22 -0.02 0.07 -0.14 -0.04 7.69 7.56 1datA1 ARG 153 H -0.03 0.58 -0.20 -0.55 8.46 8.26 1datA1 ARG 153 HA -0.00 0.01 0.49 -0.75 4.34 4.08 1datA1 ARG 153 HB2 -0.00 0.06 0.14 -0.04 1.90 2.05 1datA1 ARG 153 HB3 0.00 0.23 0.21 -0.04 1.80 2.20 1datA1 ARG 153 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.59 1datA1 ARG 153 HG3 0.01 -0.05 0.03 -0.04 1.67 1.62 1datA1 ARG 153 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1datA1 ARG 153 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1datA1 LEU 154 H -0.02 0.46 -0.13 -0.55 8.37 8.13 1datA1 LEU 154 HA 0.02 0.04 0.40 -0.75 4.35 4.06 1datA1 LEU 154 HB2 -0.02 0.13 0.24 -0.04 1.64 1.95 1datA1 LEU 154 HB3 0.04 -0.17 0.04 -0.04 1.64 1.51 1datA1 LEU 154 HG 0.04 0.14 0.09 -0.04 1.64 1.87 1datA1 LEU 154 HD13 0.14 0.00 -0.03 -0.04 0.93 1.00 1datA1 LEU 154 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 1datA1 VAL 155 H -0.03 0.78 0.09 -0.55 8.24 8.53 1datA1 VAL 155 HA 0.01 -0.08 0.29 -0.75 4.13 3.60 1datA1 VAL 155 HB -0.03 0.23 0.05 -0.04 2.12 2.32 1datA1 VAL 155 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 1datA1 VAL 155 HG23 0.00 -0.03 0.01 -0.04 0.95 0.89 1datA1 GLY 156 H -0.01 0.45 -0.38 -0.55 8.43 7.95 1datA1 GLY 156 HA2 0.00 -0.02 0.49 -0.51 4.01 3.98 1datA1 GLY 156 HA3 0.00 0.12 0.29 -0.51 4.01 3.91 1datA1 SER 157 H 0.01 0.36 -0.16 -0.55 8.46 8.13 1datA1 SER 157 HA 0.01 0.03 0.49 -0.75 4.49 4.27 1datA1 SER 157 HB2 0.02 0.06 0.22 -0.04 3.95 4.21 1datA1 SER 157 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 1datA1 GLN 158 H 0.02 0.75 -0.03 -0.55 8.47 8.66 1datA1 GLN 158 HA 0.02 0.12 0.64 -0.75 4.36 4.39 1datA1 GLN 158 HB2 0.02 0.12 -0.36 -0.04 2.15 1.89 1datA1 GLN 158 HB3 0.03 -0.15 0.14 -0.04 2.02 2.00 1datA1 GLN 158 HG2 0.02 -0.19 0.05 -0.04 2.40 2.24 1datA1 GLN 158 HG3 0.02 0.02 0.09 -0.04 2.39 2.47 1datA1 GLN 158 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 1datA1 GLN 158 HE22 0.01 -0.07 0.02 -0.04 7.69 7.61 1datA1 ALA 159 H 0.02 0.32 0.09 -0.55 8.40 8.28 1datA1 ALA 159 HA 0.03 -0.02 0.39 -0.75 4.34 3.98 1datA1 ALA 159 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 1datA1 GLY 160 H 0.03 0.13 -0.00 -0.55 8.43 8.05 1datA1 GLY 160 HA2 0.06 0.06 0.44 -0.51 4.01 4.06 1datA1 GLY 160 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1datA1 LEU 161 H 0.03 0.12 -0.03 -0.55 8.37 7.95 1datA1 LEU 161 HA 0.07 0.06 0.53 -0.75 4.35 4.25 1datA1 LEU 161 HB2 0.03 -0.02 0.13 -0.04 1.64 1.73 1datA1 LEU 161 HB3 0.04 0.11 0.11 -0.04 1.64 1.86 1datA1 LEU 161 HG 0.08 -0.04 -0.03 -0.04 1.64 1.61 1datA1 LEU 161 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 1datA1 LEU 161 HD23 0.03 0.01 -0.02 -0.04 0.89 0.88 1datA1 GLY 162 H 0.06 0.84 -0.11 -0.55 8.43 8.67 1datA1 GLY 162 HA2 0.07 0.00 0.31 -0.51 4.01 3.89 1datA1 GLY 162 HA3 0.05 0.06 -0.07 -0.51 4.01 3.54 1datA1 GLU 163 H 0.08 0.61 -0.02 -0.55 8.60 8.72 1datA1 GLU 163 HA 0.09 -0.04 0.48 -0.75 4.29 4.06 1datA1 GLU 163 HB2 0.10 0.19 0.25 -0.04 2.09 2.58 1datA1 GLU 163 HB3 0.13 0.04 -0.00 -0.04 1.99 2.11 1datA1 GLU 163 HG2 0.08 -0.08 0.13 -0.04 2.34 2.44 1datA1 GLU 163 HG3 0.06 0.02 0.11 -0.04 2.34 2.48 1datA1 TYR 164 H 0.21 0.51 -0.10 -0.55 8.29 8.35 1datA1 TYR 164 HA 0.03 0.00 0.52 -0.75 4.56 4.36 1datA1 TYR 164 HB2 0.03 0.03 0.16 -0.04 3.06 3.24 1datA1 TYR 164 HB3 0.02 0.12 0.23 -0.04 2.98 3.31 1datA1 TYR 164 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 1datA1 TYR 164 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.82 1datA1 LEU 165 H 0.18 0.78 0.03 -0.55 8.37 8.81 1datA1 LEU 165 HA -0.10 0.01 0.43 -0.75 4.35 3.95 1datA1 LEU 165 HB2 0.09 0.07 0.16 -0.04 1.64 1.92 1datA1 LEU 165 HB3 0.04 -0.04 0.01 -0.04 1.64 1.62 1datA1 LEU 165 HG 0.21 0.07 0.09 -0.04 1.64 1.96 1datA1 LEU 165 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 1datA1 LEU 165 HD23 0.08 -0.01 0.01 -0.04 0.89 0.93 1datA1 PHE 166 H 0.16 0.63 -0.09 -0.55 8.34 8.49 1datA1 PHE 166 HA -0.09 0.01 0.40 -0.75 4.62 4.19 1datA1 PHE 166 HB2 -0.06 0.07 0.11 -0.04 3.15 3.23 1datA1 PHE 166 HB3 -0.09 0.09 0.16 -0.04 3.06 3.18 1datA1 PHE 166 HD2 -0.14 0.02 -0.08 -0.04 7.28 7.04 1datA1 PHE 166 HE2 -0.29 0.02 -0.01 -0.04 7.38 7.06 1datA1 PHE 166 HZ -0.64 0.01 0.02 -0.04 7.32 6.67 1datA1 GLU 167 H -0.03 0.53 -0.21 -0.55 8.60 8.35 1datA1 GLU 167 HA -0.29 -0.09 0.39 -0.75 4.29 3.55 1datA1 GLU 167 HB2 -0.03 0.06 0.17 -0.04 2.09 2.24 1datA1 GLU 167 HB3 -0.15 0.22 0.24 -0.04 1.99 2.26 1datA1 GLU 167 HG2 -0.15 -0.14 0.05 -0.04 2.34 2.06 1datA1 GLU 167 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.21 1datA1 ARG 168 H -0.33 0.60 -0.02 -0.55 8.46 8.15 1datA1 ARG 168 HA -0.28 0.03 0.54 -0.75 4.34 3.88 1datA1 ARG 168 HB2 -0.29 0.04 0.10 -0.04 1.90 1.71 1datA1 ARG 168 HB3 -0.23 -0.01 -0.02 -0.04 1.80 1.50 1datA1 ARG 168 HG2 -1.19 0.20 0.03 -0.04 1.67 0.67 1datA1 ARG 168 HG3 -0.65 -0.03 0.00 -0.04 1.67 0.94 1datA1 ARG 168 HD2 -0.36 -0.10 -0.06 -0.04 3.22 2.66 1datA1 ARG 168 HD3 -0.62 -0.01 0.03 -0.04 3.22 2.57 1datA1 LEU 169 H -0.20 0.73 0.03 -0.55 8.37 8.39 1datA1 LEU 169 HA 0.02 0.18 0.74 -0.75 4.35 4.54 1datA1 LEU 169 HB2 -0.07 0.22 0.14 -0.04 1.64 1.89 1datA1 LEU 169 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1datA1 LEU 169 HG 0.00 -0.00 0.01 -0.04 1.64 1.61 1datA1 LEU 169 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.77 1datA1 LEU 169 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1datA1 THR 170 H -0.41 0.50 0.04 -0.55 8.28 7.87 1datA1 THR 170 HA -0.09 0.28 1.11 -0.75 4.39 4.94 1datA1 THR 170 HB -1.36 0.04 0.22 -0.04 4.32 3.19 1datA1 THR 170 HG23 -0.35 -0.02 -0.06 -0.04 1.22 0.75 1datA1 LEU 171 H -0.64 0.46 0.19 -0.55 8.37 7.84 1datA1 LEU 171 HA -0.34 -0.02 0.30 -0.75 4.35 3.53 1datA1 LEU 171 HB2 -0.53 0.05 0.14 -0.04 1.64 1.26 1datA1 LEU 171 HB3 -0.30 -0.07 -0.01 -0.04 1.64 1.22 1datA1 LEU 171 HG -0.38 0.08 -0.04 -0.04 1.64 1.25 1datA1 LEU 171 HD13 -0.93 -0.01 -0.06 -0.04 0.93 -0.12 1datA1 LEU 171 HD23 -0.36 -0.04 -0.15 -0.04 0.89 0.30 1datA1 LYS 172 H -0.40 0.16 -0.55 -0.55 8.42 7.08 1datA1 LYS 172 HA -0.32 0.10 0.78 -0.75 4.32 4.13 1datA1 LYS 172 HB2 -0.28 -0.05 0.16 -0.04 1.87 1.65 1datA1 LYS 172 HB3 -0.41 0.45 0.11 -0.04 1.79 1.90 1datA1 LYS 172 HG2 -0.31 0.01 0.19 -0.04 1.46 1.31 1datA1 LYS 172 HG3 -0.22 -0.08 0.10 -0.04 1.46 1.22 1datA1 LYS 172 HD2 -0.15 -0.09 0.07 -0.04 1.69 1.48 1datA1 LYS 172 HD3 -0.17 0.09 0.10 -0.04 1.68 1.66 1datA1 LYS 172 HE2 -0.13 0.02 0.07 -0.04 2.99 2.90 1datA1 LYS 172 HE3 -0.11 -0.05 0.04 -0.04 2.99 2.83 1datA1 HIS 173 H -0.31 0.22 -0.47 -0.55 8.41 7.31 1datA1 HIS 173 HA -0.09 0.05 0.34 -0.75 4.63 4.18 1datA1 HIS 173 HB2 -0.10 0.07 0.11 -0.04 3.26 3.30 1datA1 HIS 173 HB3 -0.06 -0.10 -0.01 -0.04 3.20 2.98 1datA1 HIS 173 HD2 -0.07 -0.09 0.15 -0.04 6.97 6.91 1datA1 HIS 173 HE1 -0.09 -0.08 0.03 -0.04 7.75 7.56 1datA1 ASP 174 H -0.06 0.77 0.18 -0.55 8.40 8.73 1datA1 ASP 174 HA 0.05 0.11 0.27 -0.75 4.63 4.30 1datA1 ASP 174 HB2 0.04 0.18 -0.11 -0.04 2.71 2.78 1datA1 ASP 174 HB3 0.05 -0.01 -0.09 -0.04 2.70 2.61