============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 7 0.840 17.334 34.794 25.656 -99.200 -91.000 TYR 22 0.840 25.207 41.680 3.584 -99.200 -91.000 TYR 24 0.840 19.116 43.751 2.581 -99.200 -91.000 TYR 38 0.840 13.010 41.255 16.995 -99.200 -91.000 TYR 46 0.840 23.470 48.885 11.327 -99.200 -91.000 PHE 49 1.000 25.630 43.627 12.968 -99.200 -91.000 TYR 57 0.840 30.495 37.415 23.742 -99.200 -91.000 TYR 61 0.840 34.706 38.753 6.583 -99.200 -91.000 TYR 62 0.840 35.702 46.968 7.117 -99.200 -91.000 TYR 71 0.840 30.696 40.426 3.605 -99.200 -91.000 TYR 72 0.840 29.807 42.956 12.068 -99.200 -91.000 TYR 81 0.840 26.552 35.918 25.169 -99.200 -91.000 TYR 82 0.840 23.522 29.842 19.725 -99.200 -91.000 TRP 89 1.040 14.657 30.139 24.774 -99.200 -91.000 TRP6 89 1.020 13.033 31.804 25.340 -99.200 -91.000 PHE 99 1.000 5.233 31.022 38.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmaA1 SER 4 HA 0.01 0.06 0.19 -0.75 4.49 3.99 1xmaA1 SER 4 HB2 -0.01 0.15 0.10 -0.04 3.95 4.15 1xmaA1 SER 4 HB3 -0.01 -0.45 0.12 -0.04 3.93 3.56 1xmaA1 ASP 5 H 0.00 0.19 0.12 -0.55 8.40 8.17 1xmaA1 ASP 5 HA -0.00 0.14 0.73 -0.75 4.63 4.74 1xmaA1 ASP 5 HB2 0.00 0.02 0.06 -0.04 2.71 2.75 1xmaA1 ASP 5 HB3 0.00 0.04 0.11 -0.04 2.70 2.80 1xmaA1 VAL 6 H 0.00 0.06 -0.06 -0.55 8.24 7.69 1xmaA1 VAL 6 HA 0.03 0.16 0.55 -0.75 4.13 4.11 1xmaA1 VAL 6 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 1xmaA1 VAL 6 HG13 0.08 0.03 -0.12 -0.04 0.97 0.92 1xmaA1 VAL 6 HG23 0.03 0.01 0.03 -0.04 0.95 0.97 1xmaA1 ILE 7 H -0.05 0.16 -0.14 -0.55 8.25 7.67 1xmaA1 ILE 7 HA -0.09 0.10 0.37 -0.75 4.18 3.81 1xmaA1 ILE 7 HB -0.25 0.05 0.04 -0.04 1.89 1.69 1xmaA1 ILE 7 HG12 -1.17 0.03 -0.07 -0.04 1.49 0.24 1xmaA1 ILE 7 HG13 -0.33 -0.11 -0.10 -0.04 1.21 0.62 1xmaA1 ILE 7 HG23 -0.13 0.03 -0.05 -0.04 0.93 0.74 1xmaA1 ILE 7 HD13 -0.38 0.02 -0.05 -0.04 0.88 0.42 1xmaA1 ARG 8 H -0.03 0.15 -0.62 -0.55 8.46 7.41 1xmaA1 ARG 8 HA -0.03 -0.03 0.37 -0.75 4.34 3.90 1xmaA1 GLY 9 H -0.04 0.38 -0.38 -0.55 8.43 7.85 1xmaA1 GLY 9 HA2 -0.18 0.03 0.40 -0.51 4.01 3.74 1xmaA1 GLY 9 HA3 -0.21 0.09 0.27 -0.51 4.01 3.65 1xmaA1 TYR 10 H -0.05 0.54 -0.35 -0.55 8.29 7.88 1xmaA1 TYR 10 HA -0.08 0.12 0.87 -0.75 4.56 4.71 1xmaA1 TYR 10 HB2 -0.30 0.06 -0.02 -0.04 3.06 2.76 1xmaA1 TYR 10 HB3 -0.28 -0.06 0.08 -0.04 2.98 2.67 1xmaA1 TYR 10 HD2 -0.19 -0.03 -0.08 -0.04 7.15 6.81 1xmaA1 TYR 10 HE2 0.09 0.09 -0.02 -0.04 6.85 6.97 1xmaA1 VAL 11 H -0.04 0.38 0.02 -0.55 8.24 8.05 1xmaA1 VAL 11 HA -0.00 0.05 0.41 -0.75 4.13 3.83 1xmaA1 VAL 11 HB -0.02 0.04 0.11 -0.04 2.12 2.22 1xmaA1 VAL 11 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1xmaA1 VAL 11 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.90 1xmaA1 ASP 12 H 0.03 0.23 -0.19 -0.55 8.40 7.92 1xmaA1 ASP 12 HA 0.05 0.04 0.25 -0.75 4.63 4.22 1xmaA1 ASP 12 HB2 0.18 0.05 0.02 -0.04 2.71 2.93 1xmaA1 ASP 12 HB3 0.19 0.03 -0.06 -0.04 2.70 2.81 1xmaA1 THR 13 H 0.10 0.12 -0.29 -0.55 8.28 7.66 1xmaA1 THR 13 HA 0.23 0.03 0.40 -0.75 4.39 4.30 1xmaA1 THR 13 HB 0.14 0.11 0.07 -0.04 4.32 4.60 1xmaA1 THR 13 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1xmaA1 ILE 14 H 0.05 0.58 -0.19 -0.55 8.25 8.14 1xmaA1 ILE 14 HA 0.04 0.05 0.49 -0.75 4.18 4.00 1xmaA1 ILE 14 HB 0.02 0.15 0.17 -0.04 1.89 2.18 1xmaA1 ILE 14 HG12 -0.07 -0.01 -0.01 -0.04 1.49 1.36 1xmaA1 ILE 14 HG13 -0.07 0.03 -0.01 -0.04 1.21 1.13 1xmaA1 ILE 14 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.77 1xmaA1 ILE 14 HD13 -0.14 -0.02 -0.14 -0.04 0.88 0.54 1xmaA1 ILE 15 H 0.04 0.44 -0.17 -0.55 8.25 8.02 1xmaA1 ILE 15 HA 0.02 0.02 0.40 -0.75 4.18 3.87 1xmaA1 ILE 15 HB 0.03 0.13 0.11 -0.04 1.89 2.12 1xmaA1 ILE 15 HG12 -0.11 -0.06 -0.05 -0.04 1.49 1.22 1xmaA1 ILE 15 HG13 -0.04 0.09 0.00 -0.04 1.21 1.22 1xmaA1 ILE 15 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.81 1xmaA1 ILE 15 HD13 -0.22 -0.03 -0.12 -0.04 0.88 0.47 1xmaA1 LEU 16 H 0.10 0.59 -0.05 -0.55 8.37 8.46 1xmaA1 LEU 16 HA 0.05 -0.01 0.35 -0.75 4.35 3.99 1xmaA1 LEU 16 HB2 0.23 0.07 0.12 -0.04 1.64 2.01 1xmaA1 LEU 16 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1xmaA1 LEU 16 HG 0.17 0.20 -0.00 -0.04 1.64 1.96 1xmaA1 LEU 16 HD13 0.27 0.02 -0.06 -0.04 0.93 1.12 1xmaA1 LEU 16 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.87 1xmaA1 SER 17 H 0.06 0.54 -0.28 -0.55 8.46 8.23 1xmaA1 SER 17 HA -0.42 0.01 0.47 -0.75 4.49 3.80 1xmaA1 SER 17 HB2 0.22 -0.00 0.11 -0.04 3.95 4.24 1xmaA1 SER 17 HB3 0.06 0.16 0.20 -0.04 3.93 4.30 1xmaA1 LEU 18 H -0.01 0.43 -0.10 -0.55 8.37 8.14 1xmaA1 LEU 18 HA -0.02 0.04 0.57 -0.75 4.35 4.19 1xmaA1 LEU 18 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 1xmaA1 LEU 18 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.55 1xmaA1 LEU 18 HG -0.00 0.13 0.06 -0.04 1.64 1.78 1xmaA1 LEU 18 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.80 1xmaA1 LEU 18 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1xmaA1 LEU 19 H 0.01 0.48 -0.17 -0.55 8.37 8.15 1xmaA1 LEU 19 HA 0.05 0.31 0.48 -0.75 4.35 4.43 1xmaA1 LEU 19 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 1xmaA1 LEU 19 HB3 0.07 -0.19 -0.04 -0.04 1.64 1.44 1xmaA1 LEU 19 HG 0.11 0.12 -0.06 -0.04 1.64 1.77 1xmaA1 LEU 19 HD13 0.13 -0.05 -0.23 -0.04 0.93 0.73 1xmaA1 LEU 19 HD23 0.14 0.04 -0.03 -0.04 0.89 1.00 1xmaA1 ILE 20 H -0.09 0.49 -0.22 -0.55 8.25 7.87 1xmaA1 ILE 20 HA -0.05 -0.01 0.52 -0.75 4.18 3.89 1xmaA1 ILE 20 HB -0.22 0.17 0.15 -0.04 1.89 1.95 1xmaA1 ILE 20 HG12 -0.13 -0.07 0.01 -0.04 1.49 1.26 1xmaA1 ILE 20 HG13 -0.20 0.13 0.02 -0.04 1.21 1.11 1xmaA1 ILE 20 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.69 1xmaA1 ILE 20 HD13 -0.67 -0.03 -0.04 -0.04 0.88 0.09 1xmaA1 GLU 21 H -0.04 0.29 -0.29 -0.55 8.60 8.02 1xmaA1 GLU 21 HA -0.01 0.01 0.51 -0.75 4.29 4.05 1xmaA1 GLU 21 HB2 -0.01 0.18 0.10 -0.04 2.09 2.32 1xmaA1 GLU 21 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.96 1xmaA1 GLU 21 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.26 1xmaA1 GLU 21 HG3 -0.03 0.16 0.10 -0.04 2.34 2.52 1xmaA1 GLY 22 H 0.02 0.30 -0.41 -0.55 8.43 7.80 1xmaA1 GLY 22 HA2 0.03 -0.06 0.17 -0.51 4.01 3.63 1xmaA1 GLY 22 HA3 0.04 0.08 0.68 -0.51 4.01 4.30 1xmaA1 ASP 23 H 0.07 0.03 0.17 -0.55 8.40 8.12 1xmaA1 ASP 23 HA 0.14 0.16 0.74 -0.75 4.63 4.92 1xmaA1 ASP 23 HB2 0.12 -0.06 0.08 -0.04 2.71 2.81 1xmaA1 ASP 23 HB3 0.19 -0.01 0.06 -0.04 2.70 2.91 1xmaA1 SER 24 H 0.19 0.40 0.41 -0.55 8.46 8.91 1xmaA1 SER 24 HA 0.26 0.12 0.65 -0.75 4.49 4.76 1xmaA1 SER 24 HB2 0.08 0.30 -0.39 -0.04 3.95 3.91 1xmaA1 SER 24 HB3 0.11 -0.06 -0.06 -0.04 3.93 3.88 1xmaA1 TYR 25 H -0.13 0.23 0.24 -0.55 8.29 8.09 1xmaA1 TYR 25 HA -0.01 0.26 0.76 -0.75 4.56 4.82 1xmaA1 TYR 25 HB2 -0.22 -0.01 0.18 -0.04 3.06 2.97 1xmaA1 TYR 25 HB3 -0.46 0.12 -0.15 -0.04 2.98 2.46 1xmaA1 TYR 25 HD2 0.07 -0.02 -0.11 -0.04 7.15 7.05 1xmaA1 TYR 25 HE2 0.17 0.08 -0.03 -0.04 6.85 7.02 1xmaA1 GLY 26 H 0.31 0.28 0.20 -0.55 8.43 8.67 1xmaA1 GLY 26 HA2 0.57 0.08 0.20 -0.51 4.01 4.35 1xmaA1 GLY 26 HA3 0.57 0.10 0.36 -0.51 4.01 4.53 1xmaA1 TYR 27 H 0.36 0.14 0.05 -0.55 8.29 8.29 1xmaA1 TYR 27 HA 0.02 0.08 0.47 -0.75 4.56 4.38 1xmaA1 TYR 27 HB2 0.13 0.04 0.11 -0.04 3.06 3.30 1xmaA1 TYR 27 HB3 0.23 -0.02 0.09 -0.04 2.98 3.23 1xmaA1 TYR 27 HD2 0.05 -0.02 -0.06 -0.04 7.15 7.08 1xmaA1 TYR 27 HE2 0.03 0.03 -0.04 -0.04 6.85 6.84 1xmaA1 GLU 28 H -0.75 0.08 -0.26 -0.55 8.60 7.13 1xmaA1 GLU 28 HA -0.47 0.09 0.47 -0.75 4.29 3.63 1xmaA1 GLU 28 HB2 -0.89 -0.02 0.08 -0.04 2.09 1.21 1xmaA1 GLU 28 HB3 -0.67 -0.05 0.14 -0.04 1.99 1.36 1xmaA1 GLU 28 HG2 -0.14 0.05 -0.12 -0.04 2.34 2.08 1xmaA1 GLU 28 HG3 -0.13 -0.01 0.05 -0.04 2.34 2.21 1xmaA1 ILE 29 H -0.17 0.56 0.01 -0.55 8.25 8.10 1xmaA1 ILE 29 HA -0.07 0.09 0.47 -0.75 4.18 3.91 1xmaA1 ILE 29 HB 0.11 0.02 0.05 -0.04 1.89 2.03 1xmaA1 ILE 29 HG12 0.06 0.06 -0.04 -0.04 1.49 1.54 1xmaA1 ILE 29 HG13 0.03 -0.05 -0.03 -0.04 1.21 1.12 1xmaA1 ILE 29 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 1xmaA1 ILE 29 HD13 0.34 -0.02 -0.20 -0.04 0.88 0.96 1xmaA1 SER 30 H -0.14 0.60 -0.06 -0.55 8.46 8.31 1xmaA1 SER 30 HA -0.17 -0.03 0.39 -0.75 4.49 3.93 1xmaA1 SER 30 HB2 -0.16 -0.04 0.06 -0.04 3.95 3.77 1xmaA1 SER 30 HB3 -0.19 0.11 0.17 -0.04 3.93 3.98 1xmaA1 LYS 31 H -0.37 0.49 -0.14 -0.55 8.42 7.85 1xmaA1 LYS 31 HA -0.20 -0.00 0.46 -0.75 4.32 3.82 1xmaA1 LYS 31 HB2 -0.64 0.04 0.15 -0.04 1.87 1.37 1xmaA1 LYS 31 HB3 -0.36 0.10 0.18 -0.04 1.79 1.67 1xmaA1 LYS 31 HG2 -0.12 -0.03 -0.11 -0.04 1.46 1.16 1xmaA1 LYS 31 HG3 -0.14 -0.03 0.05 -0.04 1.46 1.30 1xmaA1 LYS 31 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1xmaA1 LYS 31 HD3 -0.16 -0.03 -0.01 -0.04 1.68 1.45 1xmaA1 LYS 31 HE2 -0.12 0.07 -0.06 -0.04 2.99 2.84 1xmaA1 LYS 31 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 1xmaA1 ASN 32 H -0.16 0.53 -0.17 -0.55 8.53 8.18 1xmaA1 ASN 32 HA -0.07 0.00 0.43 -0.75 4.76 4.37 1xmaA1 ASN 32 HB2 -0.08 0.10 0.20 -0.04 2.88 3.06 1xmaA1 ASN 32 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.71 1xmaA1 ASN 32 HD21 -0.05 -0.04 -0.03 -0.04 7.03 6.87 1xmaA1 ASN 32 HD22 -0.06 -0.03 -0.08 -0.04 7.74 7.53 1xmaA1 ILE 33 H -0.10 0.47 -0.16 -0.55 8.25 7.92 1xmaA1 ILE 33 HA -0.02 0.03 0.53 -0.75 4.18 3.97 1xmaA1 ILE 33 HB -0.13 0.09 0.17 -0.04 1.89 1.98 1xmaA1 ILE 33 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1xmaA1 ILE 33 HG13 -0.05 0.15 0.03 -0.04 1.21 1.30 1xmaA1 ILE 33 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.74 1xmaA1 ILE 33 HD13 -0.06 -0.05 -0.13 -0.04 0.88 0.60 1xmaA1 ARG 34 H -0.12 0.46 0.03 -0.55 8.46 8.28 1xmaA1 ARG 34 HA -0.07 0.09 0.45 -0.75 4.34 4.05 1xmaA1 ARG 34 HB2 -0.10 0.11 0.27 -0.04 1.90 2.14 1xmaA1 ARG 34 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.70 1xmaA1 ARG 34 HG2 -0.07 -0.02 0.03 -0.04 1.67 1.57 1xmaA1 ARG 34 HG3 -0.12 -0.03 0.11 -0.04 1.67 1.59 1xmaA1 ARG 34 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.03 1xmaA1 ARG 34 HD3 -0.07 0.00 0.03 -0.04 3.22 3.13 1xmaA1 ILE 35 H -0.06 0.67 -0.04 -0.55 8.25 8.27 1xmaA1 ILE 35 HA -0.03 -0.01 0.37 -0.75 4.18 3.76 1xmaA1 ILE 35 HB -0.04 0.08 0.17 -0.04 1.89 2.06 1xmaA1 ILE 35 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 1xmaA1 ILE 35 HG13 -0.04 -0.03 0.07 -0.04 1.21 1.17 1xmaA1 ILE 35 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.75 1xmaA1 ILE 35 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 1xmaA1 LYS 36 H -0.03 0.67 -0.05 -0.55 8.42 8.45 1xmaA1 LYS 36 HA -0.01 0.00 0.33 -0.75 4.32 3.89 1xmaA1 LYS 36 HB2 -0.02 0.19 0.21 -0.04 1.87 2.21 1xmaA1 LYS 36 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.84 1xmaA1 LYS 36 HG2 -0.01 -0.03 -0.02 -0.04 1.46 1.37 1xmaA1 LYS 36 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.48 1xmaA1 LYS 36 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1xmaA1 LYS 36 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1xmaA1 LYS 36 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1xmaA1 LYS 36 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1xmaA1 THR 37 H -0.00 0.59 -0.17 -0.55 8.28 8.14 1xmaA1 THR 37 HA 0.01 0.13 0.65 -0.75 4.39 4.42 1xmaA1 THR 37 HB 0.04 -0.11 0.12 -0.04 4.32 4.34 1xmaA1 THR 37 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 1xmaA1 ASP 38 H -0.01 0.47 -0.52 -0.55 8.40 7.79 1xmaA1 ASP 38 HA -0.01 0.05 0.37 -0.75 4.63 4.29 1xmaA1 ASP 38 HB2 -0.00 0.05 0.03 -0.04 2.71 2.75 1xmaA1 ASP 38 HB3 0.00 0.03 0.25 -0.04 2.70 2.95 1xmaA1 GLU 39 H -0.02 0.67 0.01 -0.55 8.60 8.72 1xmaA1 GLU 39 HA -0.03 -0.04 0.20 -0.75 4.29 3.67 1xmaA1 GLU 39 HB2 -0.00 0.29 0.01 -0.04 2.09 2.35 1xmaA1 GLU 39 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1xmaA1 GLU 39 HG2 -0.02 -0.04 -0.29 -0.04 2.34 1.95 1xmaA1 GLU 39 HG3 -0.01 0.01 -0.14 -0.04 2.34 2.15 1xmaA1 LEU 40 H 0.02 0.40 -0.78 -0.55 8.37 7.46 1xmaA1 LEU 40 HA 0.03 0.03 0.35 -0.75 4.35 4.00 1xmaA1 LEU 40 HB2 0.03 0.02 0.10 -0.04 1.64 1.75 1xmaA1 LEU 40 HB3 0.03 -0.08 0.01 -0.04 1.64 1.56 1xmaA1 LEU 40 HG 0.01 0.25 0.08 -0.04 1.64 1.94 1xmaA1 LEU 40 HD13 0.01 -0.02 0.04 -0.04 0.93 0.93 1xmaA1 LEU 40 HD23 0.02 -0.03 0.02 -0.04 0.89 0.85 1xmaA1 TYR 41 H 0.09 0.12 -0.20 -0.55 8.29 7.76 1xmaA1 TYR 41 HA -0.03 0.18 0.68 -0.75 4.56 4.63 1xmaA1 TYR 41 HB2 -0.04 0.04 -0.10 -0.04 3.06 2.92 1xmaA1 TYR 41 HB3 -0.05 -0.00 -0.01 -0.04 2.98 2.88 1xmaA1 TYR 41 HD2 -0.05 0.07 -0.06 -0.04 7.15 7.07 1xmaA1 TYR 41 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 1xmaA1 VAL 42 H -0.24 0.26 -0.07 -0.55 8.24 7.65 1xmaA1 VAL 42 HA -0.35 0.12 0.72 -0.75 4.13 3.86 1xmaA1 VAL 42 HB -0.16 0.00 0.03 -0.04 2.12 1.95 1xmaA1 VAL 42 HG13 -0.09 0.05 -0.17 -0.04 0.97 0.72 1xmaA1 VAL 42 HG23 -0.11 -0.00 -0.00 -0.04 0.95 0.80 1xmaA1 ILE 43 H -0.54 0.16 -0.04 -0.55 8.25 7.28 1xmaA1 ILE 43 HA -0.47 0.03 0.40 -0.75 4.18 3.39 1xmaA1 ILE 43 HB -0.33 0.05 0.01 -0.04 1.89 1.57 1xmaA1 ILE 43 HG12 -0.21 0.03 -0.18 -0.04 1.49 1.09 1xmaA1 ILE 43 HG13 -0.09 -0.05 0.00 -0.04 1.21 1.04 1xmaA1 ILE 43 HG23 -0.24 0.00 -0.07 -0.04 0.93 0.58 1xmaA1 ILE 43 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.64 1xmaA1 LYS 44 H -0.13 0.10 0.18 -0.55 8.42 8.02 1xmaA1 LYS 44 HA -0.12 0.20 0.64 -0.75 4.32 4.29 1xmaA1 LYS 44 HB2 -0.06 -0.08 0.18 -0.04 1.87 1.86 1xmaA1 LYS 44 HB3 -0.06 -0.09 0.10 -0.04 1.79 1.70 1xmaA1 LYS 44 HG2 -0.05 0.06 0.06 -0.04 1.46 1.49 1xmaA1 LYS 44 HG3 -0.07 0.13 0.08 -0.04 1.46 1.56 1xmaA1 LYS 44 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.69 1xmaA1 LYS 44 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.62 1xmaA1 LYS 44 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 1xmaA1 LYS 44 HE3 -0.00 0.06 0.03 -0.04 2.99 3.04 1xmaA1 GLU 45 H -0.10 0.25 0.16 -0.55 8.60 8.36 1xmaA1 GLU 45 HA -0.34 0.07 0.38 -0.75 4.29 3.64 1xmaA1 GLU 45 HB2 -0.05 0.08 0.13 -0.04 2.09 2.21 1xmaA1 GLU 45 HB3 -0.02 0.01 0.11 -0.04 1.99 2.04 1xmaA1 GLU 45 HG2 0.15 0.02 -0.12 -0.04 2.34 2.35 1xmaA1 GLU 45 HG3 -0.10 -0.05 0.06 -0.04 2.34 2.20 1xmaA1 THR 46 H -0.06 0.09 -0.23 -0.55 8.28 7.53 1xmaA1 THR 46 HA 0.03 0.14 0.43 -0.75 4.39 4.24 1xmaA1 THR 46 HB 0.01 0.06 -0.01 -0.04 4.32 4.34 1xmaA1 THR 46 HG23 0.02 0.02 0.01 -0.04 1.22 1.23 1xmaA1 THR 47 H -0.08 0.07 -0.11 -0.55 8.28 7.62 1xmaA1 THR 47 HA -0.05 0.07 0.43 -0.75 4.39 4.08 1xmaA1 THR 47 HB -0.09 0.08 0.09 -0.04 4.32 4.36 1xmaA1 THR 47 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.15 1xmaA1 LEU 48 H -0.27 0.44 -0.34 -0.55 8.37 7.66 1xmaA1 LEU 48 HA -0.38 0.06 0.36 -0.75 4.35 3.63 1xmaA1 LEU 48 HB2 -0.37 0.01 -0.08 -0.04 1.64 1.15 1xmaA1 LEU 48 HB3 -0.61 0.08 0.02 -0.04 1.64 1.08 1xmaA1 LEU 48 HG -0.88 -0.02 -0.25 -0.04 1.64 0.45 1xmaA1 LEU 48 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.30 1xmaA1 LEU 48 HD23 -0.35 -0.01 -0.06 -0.04 0.89 0.42 1xmaA1 TYR 49 H -0.26 0.44 -0.11 -0.55 8.29 7.80 1xmaA1 TYR 49 HA 0.07 0.04 0.55 -0.75 4.56 4.47 1xmaA1 TYR 49 HB2 0.03 0.09 0.16 -0.04 3.06 3.30 1xmaA1 TYR 49 HB3 0.10 -0.00 0.09 -0.04 2.98 3.13 1xmaA1 TYR 49 HD2 0.25 0.01 -0.04 -0.04 7.15 7.33 1xmaA1 TYR 49 HE2 0.26 -0.06 0.01 -0.04 6.85 7.02 1xmaA1 SER 50 H 0.01 0.51 -0.15 -0.55 8.46 8.28 1xmaA1 SER 50 HA 0.05 0.06 0.50 -0.75 4.49 4.35 1xmaA1 SER 50 HB2 -0.03 0.08 0.05 -0.04 3.95 4.01 1xmaA1 SER 50 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 1xmaA1 ALA 51 H -0.11 0.41 -0.26 -0.55 8.40 7.89 1xmaA1 ALA 51 HA -0.04 0.04 0.48 -0.75 4.34 4.07 1xmaA1 ALA 51 HB3 -0.15 0.03 0.05 -0.04 1.41 1.31 1xmaA1 PHE 52 H -0.19 0.54 -0.09 -0.55 8.34 8.04 1xmaA1 PHE 52 HA -0.26 0.02 0.44 -0.75 4.62 4.06 1xmaA1 PHE 52 HB2 0.02 0.13 0.14 -0.04 3.15 3.39 1xmaA1 PHE 52 HB3 -0.28 -0.01 -0.08 -0.04 3.06 2.65 1xmaA1 PHE 52 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.18 1xmaA1 PHE 52 HE2 0.12 -0.06 -0.07 -0.04 7.38 7.33 1xmaA1 PHE 52 HZ 0.05 -0.06 -0.18 -0.04 7.32 7.08 1xmaA1 ALA 53 H 0.11 0.33 -0.46 -0.55 8.40 7.84 1xmaA1 ALA 53 HA 0.08 0.04 0.33 -0.75 4.34 4.04 1xmaA1 ALA 53 HB3 0.07 0.04 0.11 -0.04 1.41 1.59 1xmaA1 ARG 54 H 0.02 0.47 -0.07 -0.55 8.46 8.32 1xmaA1 ARG 54 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1xmaA1 ARG 54 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1xmaA1 ARG 54 HB3 -0.01 0.05 0.19 -0.04 1.80 1.98 1xmaA1 ARG 54 HG2 -0.05 -0.00 -0.28 -0.04 1.67 1.29 1xmaA1 ARG 54 HG3 -0.06 -0.01 0.00 -0.04 1.67 1.56 1xmaA1 ARG 54 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 1xmaA1 ARG 54 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 1xmaA1 LEU 55 H 0.00 0.68 -0.11 -0.55 8.37 8.40 1xmaA1 LEU 55 HA -0.04 0.03 0.41 -0.75 4.35 3.99 1xmaA1 LEU 55 HB2 0.04 0.13 0.11 -0.04 1.64 1.89 1xmaA1 LEU 55 HB3 0.09 -0.10 -0.11 -0.04 1.64 1.48 1xmaA1 LEU 55 HG 0.05 0.07 0.04 -0.04 1.64 1.76 1xmaA1 LEU 55 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.83 1xmaA1 LEU 55 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.97 1xmaA1 GLU 56 H 0.01 0.44 -0.30 -0.55 8.60 8.21 1xmaA1 GLU 56 HA 0.03 0.12 0.63 -0.75 4.29 4.31 1xmaA1 GLU 56 HB2 0.10 0.00 0.06 -0.04 2.09 2.21 1xmaA1 GLU 56 HB3 0.06 0.06 0.13 -0.04 1.99 2.20 1xmaA1 GLU 56 HG2 0.06 0.01 -0.10 -0.04 2.34 2.27 1xmaA1 GLU 56 HG3 0.07 0.09 0.15 -0.04 2.34 2.62 1xmaA1 LYS 57 H -0.03 0.56 -0.02 -0.55 8.42 8.38 1xmaA1 LYS 57 HA -0.04 0.02 0.56 -0.75 4.32 4.11 1xmaA1 LYS 57 HB2 -0.02 0.03 0.20 -0.04 1.87 2.03 1xmaA1 LYS 57 HB3 -0.07 0.05 0.27 -0.04 1.79 2.01 1xmaA1 LYS 57 HG2 -0.08 0.01 -0.13 -0.04 1.46 1.22 1xmaA1 LYS 57 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 1xmaA1 LYS 57 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1xmaA1 LYS 57 HD3 -0.03 0.00 0.02 -0.04 1.68 1.62 1xmaA1 LYS 57 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1xmaA1 LYS 57 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.92 1xmaA1 ASN 58 H -0.23 0.52 -0.26 -0.55 8.53 8.02 1xmaA1 ASN 58 HA -0.31 0.09 0.41 -0.75 4.76 4.20 1xmaA1 ASN 58 HB2 -0.88 0.01 0.10 -0.04 2.88 2.07 1xmaA1 ASN 58 HB3 -1.29 -0.06 0.10 -0.04 2.79 1.50 1xmaA1 ASN 58 HD21 -0.12 -0.06 -0.04 -0.04 7.03 6.77 1xmaA1 ASN 58 HD22 -0.24 -0.07 -0.08 -0.04 7.74 7.31 1xmaA1 GLY 59 H -0.16 0.34 -0.65 -0.55 8.43 7.41 1xmaA1 GLY 59 HA2 -0.02 0.09 0.32 -0.51 4.01 3.88 1xmaA1 GLY 59 HA3 -0.05 0.03 0.55 -0.51 4.01 4.03 1xmaA1 TYR 60 H -0.06 0.73 0.13 -0.55 8.29 8.54 1xmaA1 TYR 60 HA 0.02 0.02 0.73 -0.75 4.56 4.58 1xmaA1 TYR 60 HB2 -0.04 0.05 0.05 -0.04 3.06 3.08 1xmaA1 TYR 60 HB3 0.02 -0.09 0.08 -0.04 2.98 2.95 1xmaA1 TYR 60 HD2 -0.18 -0.04 -0.32 -0.04 7.15 6.57 1xmaA1 TYR 60 HE2 -0.53 -0.02 -0.07 -0.04 6.85 6.19 1xmaA1 ILE 61 H 0.10 0.31 0.01 -0.55 8.25 8.12 1xmaA1 ILE 61 HA 0.14 0.19 0.66 -0.75 4.18 4.42 1xmaA1 ILE 61 HB 0.19 0.01 -0.15 -0.04 1.89 1.89 1xmaA1 ILE 61 HG12 0.07 -0.11 -0.39 -0.04 1.49 1.02 1xmaA1 ILE 61 HG13 0.16 0.02 -0.39 -0.04 1.21 0.96 1xmaA1 ILE 61 HG23 0.12 -0.02 -0.31 -0.04 0.93 0.67 1xmaA1 ILE 61 HD13 -0.27 0.05 -0.09 -0.04 0.88 0.53 1xmaA1 LYS 62 H 0.16 0.71 0.25 -0.55 8.42 8.99 1xmaA1 LYS 62 HA 0.12 0.15 0.88 -0.75 4.32 4.72 1xmaA1 LYS 62 HB2 0.11 -0.02 0.06 -0.04 1.87 1.98 1xmaA1 LYS 62 HB3 0.09 0.10 0.02 -0.04 1.79 1.95 1xmaA1 LYS 62 HG2 0.08 -0.07 -0.31 -0.04 1.46 1.11 1xmaA1 LYS 62 HG3 0.06 -0.00 -0.06 -0.04 1.46 1.42 1xmaA1 LYS 62 HD2 0.06 0.02 0.06 -0.04 1.69 1.79 1xmaA1 LYS 62 HD3 0.06 0.08 0.01 -0.04 1.68 1.79 1xmaA1 LYS 62 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1xmaA1 LYS 62 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.93 1xmaA1 SER 63 H 0.06 0.13 0.15 -0.55 8.46 8.26 1xmaA1 SER 63 HA -0.47 0.39 1.07 -0.75 4.49 4.73 1xmaA1 SER 63 HB2 -0.67 0.04 0.08 -0.04 3.95 3.36 1xmaA1 SER 63 HB3 -0.35 -0.06 0.06 -0.04 3.93 3.54 1xmaA1 TYR 64 H -0.57 0.62 0.34 -0.55 8.29 8.13 1xmaA1 TYR 64 HA -0.12 0.12 0.33 -0.75 4.56 4.14 1xmaA1 TYR 64 HB2 -0.01 -0.04 0.16 -0.04 3.06 3.13 1xmaA1 TYR 64 HB3 -0.04 0.10 0.02 -0.04 2.98 3.02 1xmaA1 TYR 64 HD2 -0.04 0.07 -0.27 -0.04 7.15 6.88 1xmaA1 TYR 64 HE2 -0.20 0.00 -0.20 -0.04 6.85 6.41 1xmaA1 TYR 65 H 0.31 0.20 0.16 -0.55 8.29 8.41 1xmaA1 TYR 65 HA -0.05 0.30 1.15 -0.75 4.56 5.21 1xmaA1 TYR 65 HB2 0.02 -0.04 0.08 -0.04 3.06 3.08 1xmaA1 TYR 65 HB3 -0.02 0.13 -0.02 -0.04 2.98 3.03 1xmaA1 TYR 65 HD2 -0.05 0.03 -0.16 -0.04 7.15 6.93 1xmaA1 TYR 65 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.65 1xmaA1 GLY 66 H 0.10 0.54 0.24 -0.55 8.43 8.76 1xmaA1 GLY 66 HA2 0.19 0.10 0.66 -0.51 4.01 4.45 1xmaA1 GLY 66 HA3 0.19 -0.04 0.41 -0.51 4.01 4.06 1xmaA1 GLU 67 H 0.07 0.06 0.14 -0.55 8.60 8.32 1xmaA1 GLU 67 HA 0.03 0.08 0.44 -0.75 4.29 4.09 1xmaA1 GLU 67 HB2 0.02 -0.03 0.02 -0.04 2.09 2.06 1xmaA1 GLU 67 HB3 0.01 0.08 -0.00 -0.04 1.99 2.04 1xmaA1 GLU 67 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1xmaA1 GLU 67 HG3 0.03 -0.05 0.07 -0.04 2.34 2.35 1xmaA1 GLU 68 H 0.00 0.10 0.10 -0.55 8.60 8.26 1xmaA1 GLU 68 HA -0.01 0.27 0.51 -0.75 4.29 4.30 1xmaA1 GLU 68 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 1xmaA1 GLU 68 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.04 1xmaA1 GLU 68 HG2 -0.02 0.04 -0.21 -0.04 2.34 2.11 1xmaA1 GLU 68 HG3 -0.03 0.02 -0.14 -0.04 2.34 2.16 1xmaA1 THR 69 H -0.02 0.60 0.12 -0.55 8.28 8.43 1xmaA1 THR 69 HA -0.01 0.21 0.75 -0.75 4.39 4.59 1xmaA1 THR 69 HB -0.03 -0.01 0.09 -0.04 4.32 4.33 1xmaA1 THR 69 HG23 -0.01 -0.01 0.05 -0.04 1.22 1.21 1xmaA1 LYS 72 HA -0.03 -0.08 0.25 -0.75 4.32 3.71 1xmaA1 LYS 72 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1xmaA1 LYS 72 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 1xmaA1 LYS 72 HG2 -0.03 0.16 0.37 -0.04 1.46 1.92 1xmaA1 LYS 72 HG3 -0.04 -0.06 -0.06 -0.04 1.46 1.26 1xmaA1 LYS 72 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.59 1xmaA1 LYS 72 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.62 1xmaA1 LYS 72 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 1xmaA1 LYS 72 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1xmaA1 ARG 73 H -0.01 0.16 0.07 -0.55 8.46 8.12 1xmaA1 ARG 73 HA -0.01 0.30 0.82 -0.75 4.34 4.70 1xmaA1 ARG 73 HB2 0.07 -0.08 -0.02 -0.04 1.90 1.83 1xmaA1 ARG 73 HB3 0.10 0.11 -0.16 -0.04 1.80 1.81 1xmaA1 ARG 73 HG2 0.00 0.02 -0.48 -0.04 1.67 1.17 1xmaA1 ARG 73 HG3 -0.03 -0.08 -0.26 -0.04 1.67 1.26 1xmaA1 ARG 73 HD2 -0.15 -0.06 -0.08 -0.04 3.22 2.89 1xmaA1 ARG 73 HD3 0.02 0.18 -0.10 -0.04 3.22 3.28 1xmaA1 ARG 74 H -0.09 0.20 0.09 -0.55 8.46 8.11 1xmaA1 ARG 74 HA -0.23 0.05 0.53 -0.75 4.34 3.93 1xmaA1 ARG 74 HB2 -0.34 0.06 0.08 -0.04 1.90 1.66 1xmaA1 ARG 74 HB3 -0.35 -0.04 0.12 -0.04 1.80 1.49 1xmaA1 ARG 74 HG2 -1.45 0.02 -0.37 -0.04 1.67 -0.17 1xmaA1 ARG 74 HG3 -0.74 -0.07 -0.00 -0.04 1.67 0.81 1xmaA1 ARG 74 HD2 -0.66 0.02 -0.05 -0.04 3.22 2.49 1xmaA1 ARG 74 HD3 -1.96 -0.03 -0.10 -0.04 3.22 1.09 1xmaA1 THR 75 H -0.33 0.08 0.21 -0.55 8.28 7.68 1xmaA1 THR 75 HA -0.70 0.31 0.96 -0.75 4.39 4.21 1xmaA1 THR 75 HB -0.34 -0.14 0.23 -0.04 4.32 4.03 1xmaA1 THR 75 HG23 -0.86 0.02 -0.07 -0.04 1.22 0.27 1xmaA1 TYR 76 H -0.65 0.71 0.35 -0.55 8.29 8.15 1xmaA1 TYR 76 HA -0.36 0.19 0.91 -0.75 4.56 4.54 1xmaA1 TYR 76 HB2 -1.91 -0.03 -0.02 -0.04 3.06 1.06 1xmaA1 TYR 76 HB3 -0.74 0.06 0.01 -0.04 2.98 2.27 1xmaA1 TYR 76 HD2 -0.23 0.05 -0.26 -0.04 7.15 6.67 1xmaA1 TYR 76 HE2 -0.05 -0.03 -0.10 -0.04 6.85 6.63 1xmaA1 TYR 77 H 0.01 0.68 0.43 -0.55 8.29 8.86 1xmaA1 TYR 77 HA -0.07 0.41 0.86 -0.75 4.56 5.00 1xmaA1 TYR 77 HB2 -0.10 -0.04 0.03 -0.04 3.06 2.91 1xmaA1 TYR 77 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.79 1xmaA1 TYR 77 HD2 -0.36 -0.03 -0.23 -0.04 7.15 6.48 1xmaA1 TYR 77 HE2 -0.55 -0.04 -0.08 -0.04 6.85 6.13 1xmaA1 ARG 78 H 0.21 0.60 0.29 -0.55 8.46 9.01 1xmaA1 ARG 78 HA 0.16 0.13 0.86 -0.75 4.34 4.73 1xmaA1 ARG 78 HB2 0.25 -0.02 -0.00 -0.04 1.90 2.10 1xmaA1 ARG 78 HB3 0.19 -0.00 0.09 -0.04 1.80 2.03 1xmaA1 ARG 78 HG2 0.08 0.22 -0.26 -0.04 1.67 1.67 1xmaA1 ARG 78 HG3 0.07 -0.00 0.04 -0.04 1.67 1.74 1xmaA1 ARG 78 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.09 1xmaA1 ARG 78 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1xmaA1 ILE 79 H 0.09 0.21 0.06 -0.55 8.25 8.07 1xmaA1 ILE 79 HA 0.11 0.12 0.65 -0.75 4.18 4.30 1xmaA1 ILE 79 HB 0.05 -0.02 -0.02 -0.04 1.89 1.86 1xmaA1 ILE 79 HG12 0.06 0.09 -0.00 -0.04 1.49 1.59 1xmaA1 ILE 79 HG13 0.09 0.08 0.11 -0.04 1.21 1.45 1xmaA1 ILE 79 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1xmaA1 ILE 79 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 1xmaA1 THR 80 H 0.11 0.47 0.20 -0.55 8.28 8.51 1xmaA1 THR 80 HA 0.07 0.25 0.77 -0.75 4.39 4.72 1xmaA1 THR 80 HB 0.08 0.01 0.14 -0.04 4.32 4.50 1xmaA1 THR 80 HG23 0.09 0.01 -0.31 -0.04 1.22 0.97 1xmaA1 PRO 81 HA 0.05 0.11 0.60 -0.51 4.44 4.68 1xmaA1 PRO 81 HB2 0.05 0.02 0.07 -0.04 2.28 2.37 1xmaA1 PRO 81 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1xmaA1 PRO 81 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 1xmaA1 PRO 81 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1xmaA1 PRO 81 HD2 0.05 0.10 0.22 -0.04 3.68 4.01 1xmaA1 PRO 81 HD3 0.04 0.19 0.20 -0.04 3.65 4.04 1xmaA1 GLU 82 H 0.09 0.20 -0.07 -0.55 8.60 8.28 1xmaA1 GLU 82 HA 0.09 0.06 0.59 -0.75 4.29 4.27 1xmaA1 GLU 82 HB2 0.17 0.17 0.15 -0.04 2.09 2.53 1xmaA1 GLU 82 HB3 0.27 0.05 -0.03 -0.04 1.99 2.25 1xmaA1 GLU 82 HG2 0.09 -0.06 0.06 -0.04 2.34 2.38 1xmaA1 GLU 82 HG3 0.11 0.09 0.06 -0.04 2.34 2.55 1xmaA1 GLY 83 H 0.14 0.09 -0.17 -0.55 8.43 7.94 1xmaA1 GLY 83 HA2 -0.12 -0.00 0.53 -0.51 4.01 3.90 1xmaA1 GLY 83 HA3 0.11 0.25 0.45 -0.51 4.01 4.31 1xmaA1 ILE 84 H 0.06 0.51 -0.14 -0.55 8.25 8.13 1xmaA1 ILE 84 HA 0.09 0.02 0.51 -0.75 4.18 4.05 1xmaA1 ILE 84 HB 0.05 0.13 0.15 -0.04 1.89 2.18 1xmaA1 ILE 84 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 1xmaA1 ILE 84 HG13 0.03 0.08 0.00 -0.04 1.21 1.28 1xmaA1 ILE 84 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.87 1xmaA1 ILE 84 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 1xmaA1 LYS 85 H 0.06 0.46 -0.10 -0.55 8.42 8.29 1xmaA1 LYS 85 HA 0.05 0.02 0.50 -0.75 4.32 4.13 1xmaA1 LYS 85 HB2 0.06 0.12 0.22 -0.04 1.87 2.22 1xmaA1 LYS 85 HB3 0.05 -0.03 0.02 -0.04 1.79 1.79 1xmaA1 LYS 85 HG2 0.04 -0.04 0.05 -0.04 1.46 1.47 1xmaA1 LYS 85 HG3 0.05 0.21 0.08 -0.04 1.46 1.76 1xmaA1 LYS 85 HD2 0.06 0.00 0.02 -0.04 1.69 1.73 1xmaA1 LYS 85 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 1xmaA1 LYS 85 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1xmaA1 LYS 85 HE3 0.05 -0.03 -0.11 -0.04 2.99 2.85 1xmaA1 TYR 86 H 0.01 0.65 -0.09 -0.55 8.29 8.30 1xmaA1 TYR 86 HA -0.13 0.00 0.47 -0.75 4.56 4.15 1xmaA1 TYR 86 HB2 -0.68 0.04 0.10 -0.04 3.06 2.48 1xmaA1 TYR 86 HB3 -0.67 0.11 0.16 -0.04 2.98 2.53 1xmaA1 TYR 86 HD2 -0.16 0.04 -0.08 -0.04 7.15 6.90 1xmaA1 TYR 86 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.70 1xmaA1 TYR 87 H 0.14 0.67 -0.09 -0.55 8.29 8.46 1xmaA1 TYR 87 HA -0.13 -0.05 0.48 -0.75 4.56 4.11 1xmaA1 TYR 87 HB2 0.01 0.01 0.10 -0.04 3.06 3.14 1xmaA1 TYR 87 HB3 -0.01 0.14 0.20 -0.04 2.98 3.26 1xmaA1 TYR 87 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.07 1xmaA1 TYR 87 HE2 -0.01 0.04 -0.03 -0.04 6.85 6.81 1xmaA1 LYS 88 H 0.06 0.56 -0.21 -0.55 8.42 8.28 1xmaA1 LYS 88 HA -0.19 0.00 0.43 -0.75 4.32 3.81 1xmaA1 LYS 88 HB2 0.02 0.10 0.12 -0.04 1.87 2.08 1xmaA1 LYS 88 HB3 0.01 -0.06 0.10 -0.04 1.79 1.80 1xmaA1 LYS 88 HG2 0.26 -0.07 -0.01 -0.04 1.46 1.59 1xmaA1 LYS 88 HG3 0.18 0.35 0.10 -0.04 1.46 2.05 1xmaA1 LYS 88 HD2 0.07 -0.04 0.01 -0.04 1.69 1.69 1xmaA1 LYS 88 HD3 0.11 -0.01 -0.01 -0.04 1.68 1.73 1xmaA1 LYS 88 HE2 0.07 0.05 -0.12 -0.04 2.99 2.96 1xmaA1 LYS 88 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 1xmaA1 GLN 89 H -0.12 0.47 -0.13 -0.55 8.47 8.14 1xmaA1 GLN 89 HA -0.07 0.06 0.76 -0.75 4.36 4.35 1xmaA1 GLN 89 HB2 -0.04 0.03 0.12 -0.04 2.15 2.22 1xmaA1 GLN 89 HB3 -0.14 0.08 0.15 -0.04 2.02 2.08 1xmaA1 GLN 89 HG2 -0.02 0.00 0.01 -0.04 2.40 2.36 1xmaA1 GLN 89 HG3 -0.07 -0.01 -0.10 -0.04 2.39 2.16 1xmaA1 GLN 89 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.95 1xmaA1 GLN 89 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 1xmaA1 LYS 90 H -0.34 0.59 -0.09 -0.55 8.42 8.02 1xmaA1 LYS 90 HA -0.10 0.02 0.62 -0.75 4.32 4.11 1xmaA1 LYS 90 HB2 -0.44 0.17 0.21 -0.04 1.87 1.77 1xmaA1 LYS 90 HB3 -0.09 -0.06 0.05 -0.04 1.79 1.65 1xmaA1 LYS 90 HG2 -0.60 -0.01 0.02 -0.04 1.46 0.83 1xmaA1 LYS 90 HG3 -0.74 -0.06 0.02 -0.04 1.46 0.65 1xmaA1 LYS 90 HD2 -0.34 -0.00 0.08 -0.04 1.69 1.39 1xmaA1 LYS 90 HD3 -0.15 -0.05 0.08 -0.04 1.68 1.51 1xmaA1 LYS 90 HE2 -0.14 -0.03 0.02 -0.04 2.99 2.79 1xmaA1 LYS 90 HE3 -0.16 -0.05 0.05 -0.04 2.99 2.80 1xmaA1 CYS 91 H -0.29 0.47 -0.11 -0.55 8.50 8.02 1xmaA1 CYS 91 HA -0.04 0.03 0.57 -0.75 4.58 4.39 1xmaA1 CYS 91 HB2 -0.43 0.00 0.10 -0.04 2.97 2.60 1xmaA1 CYS 91 HB3 -0.16 0.00 0.13 -0.04 2.97 2.90 1xmaA1 GLU 92 H -0.06 0.42 -0.15 -0.55 8.60 8.27 1xmaA1 GLU 92 HA -0.01 0.02 0.47 -0.75 4.29 4.01 1xmaA1 GLU 92 HB2 -0.03 0.15 0.21 -0.04 2.09 2.38 1xmaA1 GLU 92 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1xmaA1 GLU 92 HG2 -0.02 -0.05 0.07 -0.04 2.34 2.31 1xmaA1 GLU 92 HG3 -0.03 0.20 0.15 -0.04 2.34 2.61 1xmaA1 GLU 93 H 0.01 0.55 -0.12 -0.55 8.60 8.50 1xmaA1 GLU 93 HA 0.04 -0.00 0.47 -0.75 4.29 4.05 1xmaA1 GLU 93 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 1xmaA1 GLU 93 HB3 0.12 0.12 0.16 -0.04 1.99 2.35 1xmaA1 GLU 93 HG2 0.15 -0.06 -0.11 -0.04 2.34 2.28 1xmaA1 GLU 93 HG3 0.05 -0.02 0.04 -0.04 2.34 2.36 1xmaA1 TRP 94 H 0.27 0.53 -0.23 -0.55 7.97 7.99 1xmaA1 TRP 94 HA -0.03 -0.01 0.48 -0.75 4.62 4.30 1xmaA1 TRP 94 HB2 -0.45 0.02 0.12 -0.04 3.23 2.88 1xmaA1 TRP 94 HB3 -0.18 0.16 0.22 -0.04 3.23 3.38 1xmaA1 TRP 94 HD1 -0.17 0.03 -0.04 -0.04 7.22 7.00 1xmaA1 TRP 94 HE1 -0.14 0.01 -0.05 -0.04 10.20 9.98 1xmaA1 TRP 94 HE3 -0.38 0.01 0.03 -0.04 7.59 7.20 1xmaA1 TRP 94 HZ2 -0.13 0.02 -0.03 -0.04 7.44 7.26 1xmaA1 TRP 94 HZ3 -0.10 -0.01 -0.05 -0.04 7.13 6.94 1xmaA1 TRP 94 HH2 -0.11 0.01 -0.04 -0.04 7.19 7.01 1xmaA1 GLU 95 H -0.01 0.53 -0.08 -0.55 8.60 8.50 1xmaA1 GLU 95 HA -0.41 0.01 0.47 -0.75 4.29 3.61 1xmaA1 GLU 95 HB2 -0.07 0.15 0.18 -0.04 2.09 2.31 1xmaA1 GLU 95 HB3 -0.11 -0.04 0.04 -0.04 1.99 1.83 1xmaA1 GLU 95 HG2 0.01 0.25 0.10 -0.04 2.34 2.65 1xmaA1 GLU 95 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 1xmaA1 LEU 96 H -0.07 0.51 -0.11 -0.55 8.37 8.15 1xmaA1 LEU 96 HA -0.09 0.02 0.57 -0.75 4.35 4.10 1xmaA1 LEU 96 HB2 -0.02 0.13 0.18 -0.04 1.64 1.89 1xmaA1 LEU 96 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 1xmaA1 LEU 96 HG -0.03 0.12 0.07 -0.04 1.64 1.76 1xmaA1 LEU 96 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1xmaA1 LEU 96 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1xmaA1 THR 97 H -0.08 0.61 -0.09 -0.55 8.28 8.17 1xmaA1 THR 97 HA -0.03 -0.02 0.48 -0.75 4.39 4.06 1xmaA1 THR 97 HB -0.07 0.12 0.22 -0.04 4.32 4.55 1xmaA1 THR 97 HG23 0.10 -0.03 -0.07 -0.04 1.22 1.18 1xmaA1 LYS 98 H -0.60 0.72 -0.04 -0.55 8.42 7.94 1xmaA1 LYS 98 HA -0.42 -0.03 0.45 -0.75 4.32 3.56 1xmaA1 LYS 98 HB2 -0.59 0.14 0.18 -0.04 1.87 1.56 1xmaA1 LYS 98 HB3 -0.41 -0.03 -0.01 -0.04 1.79 1.30 1xmaA1 LYS 98 HG2 -1.11 -0.06 0.03 -0.04 1.46 0.28 1xmaA1 LYS 98 HG3 -2.37 0.14 0.04 -0.04 1.46 -0.76 1xmaA1 LYS 98 HD2 -0.37 -0.01 -0.01 -0.04 1.69 1.26 1xmaA1 LYS 98 HD3 -0.42 -0.03 -0.03 -0.04 1.68 1.16 1xmaA1 LYS 98 HE2 -1.37 -0.00 -0.17 -0.04 2.99 1.41 1xmaA1 LYS 98 HE3 -0.48 0.03 0.00 -0.04 2.99 2.50 1xmaA1 LYS 99 H -0.22 0.51 -0.17 -0.55 8.42 7.98 1xmaA1 LYS 99 HA -0.13 -0.00 0.40 -0.75 4.32 3.83 1xmaA1 LYS 99 HB2 -0.12 0.02 0.14 -0.04 1.87 1.88 1xmaA1 LYS 99 HB3 -0.10 0.19 0.22 -0.04 1.79 2.05 1xmaA1 LYS 99 HG2 -0.07 0.01 -0.26 -0.04 1.46 1.10 1xmaA1 LYS 99 HG3 -0.09 -0.03 -0.00 -0.04 1.46 1.30 1xmaA1 LYS 99 HD2 -0.07 -0.01 0.00 -0.04 1.69 1.57 1xmaA1 LYS 99 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 1xmaA1 LYS 99 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1xmaA1 LYS 99 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1xmaA1 VAL 100 H -0.07 0.53 -0.11 -0.55 8.24 8.03 1xmaA1 VAL 100 HA 0.02 0.00 0.43 -0.75 4.13 3.82 1xmaA1 VAL 100 HB 0.01 0.11 0.22 -0.04 2.12 2.42 1xmaA1 VAL 100 HG13 0.12 -0.02 -0.07 -0.04 0.97 0.95 1xmaA1 VAL 100 HG23 0.01 0.02 0.06 -0.04 0.95 1.00 1xmaA1 ILE 101 H -0.03 0.60 0.01 -0.55 8.25 8.28 1xmaA1 ILE 101 HA 0.17 0.01 0.41 -0.75 4.18 4.02 1xmaA1 ILE 101 HB -0.04 0.07 0.13 -0.04 1.89 2.01 1xmaA1 ILE 101 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 1xmaA1 ILE 101 HG13 0.02 0.06 0.09 -0.04 1.21 1.34 1xmaA1 ILE 101 HG23 0.04 -0.01 -0.01 -0.04 0.93 0.90 1xmaA1 ILE 101 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1xmaA1 ASN 102 H -0.07 0.73 -0.02 -0.55 8.53 8.61 1xmaA1 ASN 102 HA -0.04 0.09 0.50 -0.75 4.76 4.56 1xmaA1 ASN 102 HB2 -0.11 0.16 0.11 -0.04 2.88 3.00 1xmaA1 ASN 102 HB3 -0.08 -0.07 0.01 -0.04 2.79 2.60 1xmaA1 ASN 102 HD21 -0.14 -0.09 -0.04 -0.04 7.03 6.72 1xmaA1 ASN 102 HD22 -0.13 -0.02 -0.12 -0.04 7.74 7.43 1xmaA1 LYS 103 H -0.10 0.38 -0.50 -0.55 8.42 7.65 1xmaA1 LYS 103 HA -0.24 -0.01 0.44 -0.75 4.32 3.76 1xmaA1 LYS 103 HB2 -0.25 0.12 0.18 -0.04 1.87 1.88 1xmaA1 LYS 103 HB3 -0.83 0.07 0.10 -0.04 1.79 1.08 1xmaA1 LYS 103 HG2 -0.37 -0.07 0.03 -0.04 1.46 1.01 1xmaA1 LYS 103 HG3 -0.73 -0.04 0.02 -0.04 1.46 0.67 1xmaA1 LYS 103 HD2 -0.22 0.05 0.09 -0.04 1.69 1.57 1xmaA1 LYS 103 HD3 -0.18 -0.04 0.02 -0.04 1.68 1.44 1xmaA1 LYS 103 HE2 -0.18 -0.04 0.02 -0.04 2.99 2.75 1xmaA1 LYS 103 HE3 -0.23 0.01 0.07 -0.04 2.99 2.79 1xmaA1 PHE 104 H 0.05 0.33 -0.37 -0.55 8.34 7.80 1xmaA1 PHE 104 HA -0.02 0.14 0.76 -0.75 4.62 4.75 1xmaA1 PHE 104 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 1xmaA1 PHE 104 HB3 -0.01 -0.07 -0.01 -0.04 3.06 2.92 1xmaA1 PHE 104 HD2 -0.02 0.07 0.02 -0.04 7.28 7.31 1xmaA1 PHE 104 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.28 1xmaA1 PHE 104 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.20 1xmaA1 VAL 105 H 0.11 0.64 0.20 -0.55 8.24 8.65 1xmaA1 VAL 105 HA 0.06 0.04 0.57 -0.75 4.13 4.04 1xmaA1 VAL 105 HB 0.04 0.04 0.15 -0.04 2.12 2.30 1xmaA1 VAL 105 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1xmaA1 VAL 105 HG23 0.07 -0.01 0.03 -0.04 0.95 1.01 1xmaA1 LYS 106 H 0.02 0.25 0.11 -0.55 8.42 8.25 1xmaA1 LYS 106 HA -0.01 0.24 0.70 -0.75 4.32 4.50 1xmaA1 LYS 106 HB2 -0.00 -0.02 0.01 -0.04 1.87 1.81 1xmaA1 LYS 106 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.70 1xmaA1 LYS 106 HG2 -0.02 0.09 -0.86 -0.04 1.46 0.62 1xmaA1 LYS 106 HG3 -0.02 0.11 -0.36 -0.04 1.46 1.15