============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 5 1.000 2.946 71.046 -12.097 -99.200 -91.000 PHE 23 1.000 -10.409 73.258 -32.556 -99.200 -91.000 TYR 30 0.840 -8.672 66.949 -9.748 -99.200 -91.000 TYR 33 0.840 -3.102 70.944 -20.368 -99.200 -91.000 PHE 44 1.000 4.502 57.135 -31.505 -99.200 -91.000 TRP 57 1.040 -7.828 71.047 -12.511 -99.200 -91.000 TRP6 57 1.020 -6.349 71.635 -10.756 -99.200 -91.000 TYR 66 0.840 -7.182 73.238 -28.029 -99.200 -91.000 HIS 72 0.900 4.759 72.554 -38.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwaA1 GLY 2 HA2 -0.01 -0.01 0.05 -0.51 4.01 3.53 2nwaA1 GLY 2 HA3 -0.01 -0.02 0.05 -0.51 4.01 3.53 2nwaA1 PRO 4 HA -0.08 -0.11 0.31 -0.51 4.44 4.05 2nwaA1 PRO 4 HB2 -0.10 -0.01 -0.06 -0.04 2.28 2.07 2nwaA1 PRO 4 HB3 -0.06 -0.02 -0.07 -0.04 2.02 1.83 2nwaA1 PRO 4 HG2 -0.05 -0.07 0.19 -0.04 2.03 2.05 2nwaA1 PRO 4 HG3 -0.05 -0.01 0.07 -0.04 2.03 2.00 2nwaA1 PRO 4 HD2 0.00 -0.05 0.25 -0.04 3.68 3.84 2nwaA1 PRO 4 HD3 -0.02 0.28 -0.65 -0.04 3.65 3.22 2nwaA1 VAL 5 H -0.18 0.21 0.18 -0.55 8.24 7.89 2nwaA1 VAL 5 HA -0.22 0.30 0.89 -0.75 4.13 4.34 2nwaA1 VAL 5 HB -0.05 0.07 -0.03 -0.04 2.12 2.07 2nwaA1 VAL 5 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.56 2nwaA1 VAL 5 HG23 -0.32 -0.03 -0.19 -0.04 0.95 0.36 2nwaA1 GLU 6 H -0.17 0.59 0.30 -0.55 8.60 8.77 2nwaA1 GLU 6 HA -0.32 0.15 0.95 -0.75 4.29 4.32 2nwaA1 GLU 6 HB2 -0.15 0.01 -0.12 -0.04 2.09 1.79 2nwaA1 GLU 6 HB3 -0.12 -0.03 -0.01 -0.04 1.99 1.80 2nwaA1 GLU 6 HG2 -0.10 0.04 -0.27 -0.04 2.34 1.97 2nwaA1 GLU 6 HG3 -0.12 -0.00 0.02 -0.04 2.34 2.20 2nwaA1 PHE 7 H -0.22 0.18 0.14 -0.55 8.34 7.88 2nwaA1 PHE 7 HA -0.08 0.20 0.98 -0.75 4.62 4.97 2nwaA1 PHE 7 HB2 -0.03 -0.04 0.13 -0.04 3.15 3.17 2nwaA1 PHE 7 HB3 -0.03 0.08 -0.02 -0.04 3.06 3.04 2nwaA1 PHE 7 HD2 0.01 0.03 -0.05 -0.04 7.28 7.23 2nwaA1 PHE 7 HE2 0.05 -0.00 -0.08 -0.04 7.38 7.30 2nwaA1 PHE 7 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 2nwaA1 ASN 8 H -0.15 0.69 0.33 -0.55 8.53 8.85 2nwaA1 ASN 8 HA -0.06 0.10 0.95 -0.75 4.76 4.99 2nwaA1 ASN 8 HB2 -1.09 0.05 0.04 -0.04 2.88 1.84 2nwaA1 ASN 8 HB3 -0.14 0.08 0.03 -0.04 2.79 2.72 2nwaA1 ASN 8 HD21 -0.07 -0.02 -0.12 -0.04 7.03 6.78 2nwaA1 ASN 8 HD22 -0.06 0.02 0.03 -0.04 7.74 7.69 2nwaA1 THR 9 H -0.00 0.09 0.19 -0.55 8.28 8.01 2nwaA1 THR 9 HA 0.03 0.23 0.92 -0.75 4.39 4.81 2nwaA1 THR 9 HB 0.00 0.03 0.11 -0.04 4.32 4.42 2nwaA1 THR 9 HG23 0.00 0.00 -0.13 -0.04 1.22 1.06 2nwaA1 LEU 10 H 0.05 0.01 0.09 -0.55 8.37 7.97 2nwaA1 LEU 10 HA 0.03 0.38 0.86 -0.75 4.35 4.86 2nwaA1 LEU 10 HB2 0.00 -0.14 -0.05 -0.04 1.64 1.42 2nwaA1 LEU 10 HB3 -0.01 0.03 -0.20 -0.04 1.64 1.42 2nwaA1 LEU 10 HG -0.02 0.22 0.05 -0.04 1.64 1.85 2nwaA1 LEU 10 HD13 -0.01 -0.00 -0.32 -0.04 0.93 0.56 2nwaA1 LEU 10 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 2nwaA1 ILE 11 H -0.04 0.81 0.29 -0.55 8.25 8.77 2nwaA1 ILE 11 HA 0.03 0.10 0.68 -0.75 4.18 4.23 2nwaA1 ILE 11 HB -0.26 -0.04 0.20 -0.04 1.89 1.74 2nwaA1 ILE 11 HG12 -0.14 0.15 -0.08 -0.04 1.49 1.37 2nwaA1 ILE 11 HG13 -0.46 -0.07 -0.15 -0.04 1.21 0.48 2nwaA1 ILE 11 HG23 -0.45 -0.03 -0.24 -0.04 0.93 0.18 2nwaA1 ILE 11 HD13 -0.34 0.01 -0.19 -0.04 0.88 0.31 2nwaA1 VAL 12 H 0.04 0.22 0.04 -0.55 8.24 7.99 2nwaA1 VAL 12 HA -0.02 0.29 0.87 -0.75 4.13 4.51 2nwaA1 VAL 12 HB 0.02 -0.03 0.09 -0.04 2.12 2.17 2nwaA1 VAL 12 HG13 0.00 -0.02 -0.37 -0.04 0.97 0.54 2nwaA1 VAL 12 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.63 2nwaA1 THR 13 H -0.03 0.53 0.13 -0.55 8.28 8.36 2nwaA1 THR 13 HA 0.02 0.10 0.70 -0.75 4.39 4.45 2nwaA1 THR 13 HB 0.01 -0.15 0.03 -0.04 4.32 4.18 2nwaA1 THR 13 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.06 2nwaA1 LYS 14 H 0.02 0.22 0.16 -0.55 8.42 8.26 2nwaA1 LYS 14 HA 0.02 0.32 0.54 -0.75 4.32 4.45 2nwaA1 LYS 14 HB2 0.02 -0.03 0.19 -0.04 1.87 2.00 2nwaA1 LYS 14 HB3 0.02 0.01 0.23 -0.04 1.79 2.01 2nwaA1 LYS 14 HG2 0.02 0.05 0.11 -0.04 1.46 1.61 2nwaA1 LYS 14 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 2nwaA1 LYS 14 HD2 0.03 -0.04 0.06 -0.04 1.69 1.70 2nwaA1 LYS 14 HD3 0.02 0.15 -0.12 -0.04 1.68 1.70 2nwaA1 LYS 14 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 2nwaA1 LYS 14 HE3 0.02 0.05 -0.00 -0.04 2.99 3.02 2nwaA1 GLY 15 H 0.01 0.49 -0.92 -0.55 8.43 7.46 2nwaA1 GLY 15 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 2nwaA1 GLY 15 HA3 0.01 0.11 0.46 -0.51 4.01 4.08 2nwaA1 LYS 16 H 0.03 -0.08 -0.53 -0.55 8.42 7.28 2nwaA1 LYS 16 HA 0.03 0.27 0.78 -0.75 4.32 4.64 2nwaA1 LYS 16 HB2 0.03 0.01 0.18 -0.04 1.87 2.05 2nwaA1 LYS 16 HB3 0.03 0.07 -0.01 -0.04 1.79 1.84 2nwaA1 LYS 16 HG2 0.03 -0.14 -0.03 -0.04 1.46 1.27 2nwaA1 LYS 16 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 2nwaA1 LYS 16 HD2 0.03 0.06 0.10 -0.04 1.69 1.84 2nwaA1 LYS 16 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 2nwaA1 LYS 16 HE2 0.03 -0.10 0.13 -0.04 2.99 3.01 2nwaA1 LYS 16 HE3 0.04 -0.00 0.09 -0.04 2.99 3.08 2nwaA1 GLU 17 H 0.04 -0.03 -0.29 -0.55 8.60 7.77 2nwaA1 GLU 17 HA 0.09 0.22 0.71 -0.75 4.29 4.56 2nwaA1 GLU 17 HB2 0.13 0.02 -0.03 -0.04 2.09 2.17 2nwaA1 GLU 17 HB3 0.08 -0.11 -0.00 -0.04 1.99 1.92 2nwaA1 GLU 17 HG2 0.04 0.05 -0.37 -0.04 2.34 2.02 2nwaA1 GLU 17 HG3 -0.22 0.00 -0.17 -0.04 2.34 1.92 2nwaA1 VAL 18 H 0.10 0.54 0.37 -0.55 8.24 8.71 2nwaA1 VAL 18 HA 0.10 0.19 0.95 -0.75 4.13 4.61 2nwaA1 VAL 18 HB 0.04 -0.05 0.09 -0.04 2.12 2.15 2nwaA1 VAL 18 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2nwaA1 VAL 18 HG23 0.04 0.03 -0.16 -0.04 0.95 0.82 2nwaA1 ARG 19 H 0.09 0.19 0.13 -0.55 8.46 8.32 2nwaA1 ARG 19 HA -0.32 0.11 0.88 -0.75 4.34 4.26 2nwaA1 ARG 19 HB2 -0.43 0.19 0.01 -0.04 1.90 1.64 2nwaA1 ARG 19 HB3 -0.30 -0.03 -0.02 -0.04 1.80 1.40 2nwaA1 ARG 19 HG2 0.09 -0.03 0.07 -0.04 1.67 1.77 2nwaA1 ARG 19 HG3 -0.03 -0.04 0.15 -0.04 1.67 1.72 2nwaA1 ARG 19 HD2 -0.00 -0.06 0.01 -0.04 3.22 3.12 2nwaA1 ARG 19 HD3 -0.09 0.09 -0.04 -0.04 3.22 3.14 2nwaA1 ILE 20 H -0.24 0.39 0.28 -0.55 8.25 8.12 2nwaA1 ILE 20 HA -0.08 0.19 0.84 -0.75 4.18 4.38 2nwaA1 ILE 20 HB -0.06 -0.02 0.06 -0.04 1.89 1.82 2nwaA1 ILE 20 HG12 -0.15 0.07 -0.12 -0.04 1.49 1.25 2nwaA1 ILE 20 HG13 -0.13 -0.03 -0.28 -0.04 1.21 0.74 2nwaA1 ILE 20 HG23 -0.05 0.01 -0.17 -0.04 0.93 0.68 2nwaA1 ILE 20 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 2nwaA1 ASP 21 H -0.26 0.21 0.08 -0.55 8.40 7.88 2nwaA1 ASP 21 HA -0.10 0.21 0.62 -0.75 4.63 4.60 2nwaA1 ASP 21 HB2 -0.12 0.06 -0.15 -0.04 2.71 2.45 2nwaA1 ASP 21 HB3 -0.15 -0.22 0.17 -0.04 2.70 2.45 2nwaA1 GLU 22 H -0.11 0.10 0.16 -0.55 8.60 8.20 2nwaA1 GLU 22 HA -0.11 0.21 0.64 -0.75 4.29 4.27 2nwaA1 GLU 22 HB2 -0.05 0.06 0.03 -0.04 2.09 2.10 2nwaA1 GLU 22 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 2nwaA1 GLU 22 HG2 -0.06 -0.02 0.15 -0.04 2.34 2.36 2nwaA1 GLU 22 HG3 -0.07 -0.14 0.14 -0.04 2.34 2.23 2nwaA1 ASN 23 H -0.14 -0.00 0.12 -0.55 8.53 7.96 2nwaA1 ASN 23 HA -0.10 0.31 1.00 -0.75 4.76 5.21 2nwaA1 ASN 23 HB2 -0.03 -0.06 0.08 -0.04 2.88 2.83 2nwaA1 ASN 23 HB3 0.04 0.13 0.19 -0.04 2.79 3.11 2nwaA1 ASN 23 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.97 2nwaA1 ASN 23 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 2nwaA1 ILE 24 H -0.31 -0.06 -0.05 -0.55 8.25 7.27 2nwaA1 ILE 24 HA -0.19 0.36 1.19 -0.75 4.18 4.79 2nwaA1 ILE 24 HB -0.14 0.13 -0.07 -0.04 1.89 1.77 2nwaA1 ILE 24 HG12 -0.19 -0.20 0.07 -0.04 1.49 1.13 2nwaA1 ILE 24 HG13 -0.22 -0.06 -0.08 -0.04 1.21 0.80 2nwaA1 ILE 24 HG23 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2nwaA1 ILE 24 HD13 -0.09 0.04 -0.10 -0.04 0.88 0.69 2nwaA1 PHE 25 H -0.40 0.63 0.35 -0.55 8.34 8.37 2nwaA1 PHE 25 HA -0.22 0.17 1.04 -0.75 4.62 4.86 2nwaA1 PHE 25 HB2 -1.31 -0.05 -0.06 -0.04 3.15 1.69 2nwaA1 PHE 25 HB3 -0.27 -0.03 -0.06 -0.04 3.06 2.66 2nwaA1 PHE 25 HD2 -0.21 -0.01 -0.28 -0.04 7.28 6.75 2nwaA1 PHE 25 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.27 2nwaA1 PHE 25 HZ 0.00 0.05 -0.08 -0.04 7.32 7.25 2nwaA1 THR 26 H 0.04 0.49 0.39 -0.55 8.28 8.64 2nwaA1 THR 26 HA -0.00 0.41 1.13 -0.75 4.39 5.18 2nwaA1 THR 26 HB 0.02 0.02 0.00 -0.04 4.32 4.32 2nwaA1 THR 26 HG23 -0.04 -0.02 -0.19 -0.04 1.22 0.93 2nwaA1 LEU 27 H 0.10 0.66 0.35 -0.55 8.37 8.93 2nwaA1 LEU 27 HA 0.10 0.17 0.90 -0.75 4.35 4.76 2nwaA1 LEU 27 HB2 0.27 -0.05 -0.12 -0.04 1.64 1.70 2nwaA1 LEU 27 HB3 0.07 0.00 -0.06 -0.04 1.64 1.61 2nwaA1 LEU 27 HG 0.13 -0.08 -0.10 -0.04 1.64 1.56 2nwaA1 LEU 27 HD13 0.01 0.01 -0.21 -0.04 0.93 0.71 2nwaA1 LEU 27 HD23 0.07 0.04 -0.02 -0.04 0.89 0.93 2nwaA1 GLU 28 H 0.06 0.24 0.17 -0.55 8.60 8.52 2nwaA1 GLU 28 HA 0.08 0.24 1.15 -0.75 4.29 5.01 2nwaA1 GLU 28 HB2 0.05 -0.04 0.02 -0.04 2.09 2.08 2nwaA1 GLU 28 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 2nwaA1 GLU 28 HG2 0.05 0.05 -0.13 -0.04 2.34 2.27 2nwaA1 GLU 28 HG3 0.07 0.01 -0.10 -0.04 2.34 2.28 2nwaA1 LYS 29 H 0.10 1.23 0.54 -0.55 8.42 9.74 2nwaA1 LYS 29 HA 0.06 0.12 0.98 -0.75 4.32 4.73 2nwaA1 LYS 29 HB2 0.18 0.02 0.08 -0.04 1.87 2.10 2nwaA1 LYS 29 HB3 0.09 0.07 0.06 -0.04 1.79 1.97 2nwaA1 LYS 29 HG2 0.12 -0.08 -0.35 -0.04 1.46 1.11 2nwaA1 LYS 29 HG3 0.28 -0.02 -0.08 -0.04 1.46 1.60 2nwaA1 LYS 29 HD2 0.09 -0.00 0.07 -0.04 1.69 1.80 2nwaA1 LYS 29 HD3 0.07 0.07 0.11 -0.04 1.68 1.88 2nwaA1 LYS 29 HE2 0.08 -0.08 -0.06 -0.04 2.99 2.89 2nwaA1 LYS 29 HE3 0.14 -0.06 0.02 -0.04 2.99 3.05 2nwaA1 ASP 30 H 0.00 0.11 0.21 -0.55 8.40 8.17 2nwaA1 ASP 30 HA -0.06 0.10 0.78 -0.75 4.63 4.69 2nwaA1 ASP 30 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.76 2nwaA1 ASP 30 HB3 -0.05 -0.02 0.13 -0.04 2.70 2.72 2nwaA1 GLY 31 H -0.22 0.57 0.46 -0.55 8.43 8.70 2nwaA1 GLY 31 HA2 -0.43 0.02 0.40 -0.51 4.01 3.48 2nwaA1 GLY 31 HA3 -0.22 0.08 0.56 -0.51 4.01 3.92 2nwaA1 TYR 32 H -0.56 0.18 0.05 -0.55 8.29 7.42 2nwaA1 TYR 32 HA -0.79 0.09 0.50 -0.75 4.56 3.60 2nwaA1 TYR 32 HB2 -0.86 0.16 0.28 -0.04 3.06 2.59 2nwaA1 TYR 32 HB3 -2.72 0.02 0.01 -0.04 2.98 0.25 2nwaA1 TYR 32 HD2 -0.61 0.18 -0.02 -0.04 7.15 6.66 2nwaA1 TYR 32 HE2 -0.09 -0.03 -0.08 -0.04 6.85 6.61 2nwaA1 ARG 33 H 0.19 0.18 0.08 -0.55 8.46 8.36 2nwaA1 ARG 33 HA 0.02 0.12 0.92 -0.75 4.34 4.65 2nwaA1 ARG 33 HB2 0.31 -0.03 -0.02 -0.04 1.90 2.12 2nwaA1 ARG 33 HB3 -0.14 0.02 -0.12 -0.04 1.80 1.51 2nwaA1 ARG 33 HG2 -0.02 -0.04 -0.11 -0.04 1.67 1.47 2nwaA1 ARG 33 HG3 -0.07 -0.02 -0.11 -0.04 1.67 1.42 2nwaA1 ARG 33 HD2 -0.04 -0.10 -0.61 -0.04 3.22 2.43 2nwaA1 ARG 33 HD3 0.09 -0.04 -0.22 -0.04 3.22 3.01 2nwaA1 VAL 34 H 0.09 0.79 0.40 -0.55 8.24 8.97 2nwaA1 VAL 34 HA 0.35 0.13 0.84 -0.75 4.13 4.70 2nwaA1 VAL 34 HB 0.73 -0.05 0.08 -0.04 2.12 2.84 2nwaA1 VAL 34 HG13 0.13 0.00 -0.19 -0.04 0.97 0.86 2nwaA1 VAL 34 HG23 0.58 -0.00 -0.17 -0.04 0.95 1.31 2nwaA1 TYR 35 H 0.27 0.21 0.10 -0.55 8.29 8.31 2nwaA1 TYR 35 HA 0.09 0.33 0.97 -0.75 4.56 5.19 2nwaA1 TYR 35 HB2 0.08 -0.07 -0.01 -0.04 3.06 3.02 2nwaA1 TYR 35 HB3 0.05 0.15 -0.06 -0.04 2.98 3.08 2nwaA1 TYR 35 HD2 0.09 0.05 -0.25 -0.04 7.15 7.01 2nwaA1 TYR 35 HE2 0.06 0.07 -0.17 -0.04 6.85 6.78 2nwaA1 PRO 36 HA 0.03 0.07 0.31 -0.51 4.44 4.34 2nwaA1 PRO 36 HB2 0.05 0.10 0.09 -0.04 2.28 2.47 2nwaA1 PRO 36 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2nwaA1 PRO 36 HG2 0.04 0.09 0.08 -0.04 2.03 2.19 2nwaA1 PRO 36 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 2nwaA1 PRO 36 HD2 0.17 0.08 0.13 -0.04 3.68 4.01 2nwaA1 PRO 36 HD3 0.06 0.35 0.24 -0.04 3.65 4.27 2nwaA1 GLU 38 HA 0.02 -0.00 0.19 -0.75 4.29 3.74 2nwaA1 GLU 38 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2nwaA1 GLU 38 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 2nwaA1 GLU 38 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2nwaA1 GLU 38 HG3 0.01 -0.02 0.08 -0.04 2.34 2.38 2nwaA1 ILE 39 H 0.02 0.21 -0.62 -0.55 8.25 7.32 2nwaA1 ILE 39 HA 0.01 0.16 0.80 -0.75 4.18 4.40 2nwaA1 ILE 39 HB 0.02 -0.05 0.05 -0.04 1.89 1.86 2nwaA1 ILE 39 HG12 0.00 0.02 -0.05 -0.04 1.49 1.42 2nwaA1 ILE 39 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.07 2nwaA1 ILE 39 HG23 0.01 0.04 -0.07 -0.04 0.93 0.87 2nwaA1 ILE 39 HD13 -0.00 -0.03 0.02 -0.04 0.88 0.83 2nwaA1 PRO 40 HA 0.02 0.39 0.43 -0.51 4.44 4.77 2nwaA1 PRO 40 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2nwaA1 PRO 40 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 2nwaA1 PRO 40 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2nwaA1 PRO 40 HG3 0.01 0.00 0.06 -0.04 2.03 2.07 2nwaA1 PRO 40 HD2 0.01 0.04 0.22 -0.04 3.68 3.92 2nwaA1 PRO 40 HD3 0.01 0.20 0.16 -0.04 3.65 3.98 2nwaA1 ASP 42 HA -0.04 0.03 0.43 -0.75 4.63 4.29 2nwaA1 ASP 42 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.73 2nwaA1 ASP 42 HB3 -0.06 -0.04 -0.01 -0.04 2.70 2.55 2nwaA1 VAL 43 H -0.06 0.48 0.31 -0.55 8.24 8.41 2nwaA1 VAL 43 HA -0.11 0.36 1.07 -0.75 4.13 4.71 2nwaA1 VAL 43 HB -0.18 -0.01 -0.05 -0.04 2.12 1.84 2nwaA1 VAL 43 HG13 -0.23 -0.02 -0.28 -0.04 0.97 0.41 2nwaA1 VAL 43 HG23 -0.05 0.02 -0.29 -0.04 0.95 0.58 2nwaA1 ARG 44 H -0.06 0.73 0.39 -0.55 8.46 8.96 2nwaA1 ARG 44 HA -0.03 0.06 0.86 -0.75 4.34 4.47 2nwaA1 ARG 44 HB2 -0.01 0.04 0.05 -0.04 1.90 1.94 2nwaA1 ARG 44 HB3 -0.04 -0.04 -0.21 -0.04 1.80 1.48 2nwaA1 ARG 44 HG2 -0.04 -0.02 -0.19 -0.04 1.67 1.38 2nwaA1 ARG 44 HG3 -0.02 -0.04 -0.22 -0.04 1.67 1.34 2nwaA1 ARG 44 HD2 -0.04 -0.09 -0.16 -0.04 3.22 2.90 2nwaA1 ARG 44 HD3 -0.03 0.18 -0.10 -0.04 3.22 3.23 2nwaA1 LYS 45 H 0.00 0.22 0.21 -0.55 8.42 8.29 2nwaA1 LYS 45 HA -0.00 0.24 0.67 -0.75 4.32 4.47 2nwaA1 LYS 45 HB2 0.01 0.01 0.20 -0.04 1.87 2.05 2nwaA1 LYS 45 HB3 0.03 -0.03 0.07 -0.04 1.79 1.82 2nwaA1 LYS 45 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 2nwaA1 LYS 45 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 2nwaA1 LYS 45 HD2 -0.01 0.03 0.13 -0.04 1.69 1.79 2nwaA1 LYS 45 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 2nwaA1 LYS 45 HE2 0.00 -0.05 0.07 -0.04 2.99 2.97 2nwaA1 LYS 45 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.97 2nwaA1 THR 46 H 0.03 0.15 0.03 -0.55 8.28 7.95 2nwaA1 THR 46 HA 0.04 0.24 0.69 -0.75 4.39 4.60 2nwaA1 THR 46 HB 0.10 0.10 -0.16 -0.04 4.32 4.32 2nwaA1 THR 46 HG23 0.20 -0.10 -0.06 -0.04 1.22 1.22 2nwaA1 LYS 47 H -0.02 0.15 0.10 -0.55 8.42 8.10 2nwaA1 LYS 47 HA -0.11 0.15 0.44 -0.75 4.32 4.04 2nwaA1 LYS 47 HB2 -0.44 -0.04 0.08 -0.04 1.87 1.43 2nwaA1 LYS 47 HB3 -0.37 0.05 0.03 -0.04 1.79 1.45 2nwaA1 LYS 47 HG2 -0.12 0.04 -0.00 -0.04 1.46 1.34 2nwaA1 LYS 47 HG3 -0.08 -0.04 -0.04 -0.04 1.46 1.26 2nwaA1 LYS 47 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 2nwaA1 LYS 47 HD3 -0.16 0.01 0.00 -0.04 1.68 1.49 2nwaA1 LYS 47 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 2nwaA1 LYS 47 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2nwaA1 PHE 48 H 0.14 -0.06 -0.26 -0.55 8.34 7.61 2nwaA1 PHE 48 HA -0.00 0.19 0.49 -0.75 4.62 4.54 2nwaA1 PHE 48 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.15 2nwaA1 PHE 48 HB3 -0.00 0.05 0.07 -0.04 3.06 3.13 2nwaA1 PHE 48 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.23 2nwaA1 PHE 48 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 2nwaA1 PHE 48 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 2nwaA1 GLU 50 HA 0.01 -0.07 0.47 -0.75 4.29 3.95 2nwaA1 GLU 50 HB2 0.05 0.03 -0.24 -0.04 2.09 1.89 2nwaA1 GLU 50 HB3 0.04 -0.07 -0.01 -0.04 1.99 1.91 2nwaA1 GLU 50 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.32 2nwaA1 GLU 50 HG3 0.08 0.05 -0.10 -0.04 2.34 2.34 2nwaA1 LYS 51 H -0.08 0.08 0.12 -0.55 8.42 7.98 2nwaA1 LYS 51 HA -0.09 0.05 0.40 -0.75 4.32 3.93 2nwaA1 LYS 51 HB2 -0.24 0.04 0.15 -0.04 1.87 1.77 2nwaA1 LYS 51 HB3 -0.68 -0.05 0.15 -0.04 1.79 1.18 2nwaA1 LYS 51 HG2 -0.22 -0.11 -0.13 -0.04 1.46 0.95 2nwaA1 LYS 51 HG3 -0.15 0.05 0.12 -0.04 1.46 1.44 2nwaA1 LYS 51 HD2 -0.25 0.03 0.01 -0.04 1.69 1.44 2nwaA1 LYS 51 HD3 -0.73 -0.04 -0.04 -0.04 1.68 0.83 2nwaA1 LYS 51 HE2 -0.05 -0.08 -0.20 -0.04 2.99 2.62 2nwaA1 LYS 51 HE3 -0.08 0.09 -0.02 -0.04 2.99 2.94 2nwaA1 SER 52 H -0.04 0.58 0.56 -0.55 8.46 9.02 2nwaA1 SER 52 HA 0.05 0.09 0.87 -0.75 4.49 4.75 2nwaA1 SER 52 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 2nwaA1 SER 52 HB3 -0.03 0.15 0.12 -0.04 3.93 4.13 2nwaA1 GLY 53 H -0.03 0.27 0.27 -0.55 8.43 8.39 2nwaA1 GLY 53 HA2 0.07 -0.03 0.18 -0.51 4.01 3.71 2nwaA1 GLY 53 HA3 0.03 0.25 0.73 -0.51 4.01 4.52 2nwaA1 THR 54 H 0.04 0.54 0.29 -0.55 8.28 8.60 2nwaA1 THR 54 HA -0.01 0.19 0.97 -0.75 4.39 4.80 2nwaA1 THR 54 HB 0.04 -0.05 0.00 -0.04 4.32 4.27 2nwaA1 THR 54 HG23 0.02 0.04 -0.03 -0.04 1.22 1.20 2nwaA1 ALA 55 H -0.00 0.36 0.24 -0.55 8.40 8.45 2nwaA1 ALA 55 HA 0.10 0.11 0.82 -0.75 4.34 4.62 2nwaA1 ALA 55 HB3 0.09 -0.01 -0.23 -0.04 1.41 1.22 2nwaA1 GLU 56 H 0.13 0.40 0.17 -0.55 8.60 8.76 2nwaA1 GLU 56 HA 0.04 0.30 0.71 -0.75 4.29 4.58 2nwaA1 GLU 56 HB2 0.06 -0.07 0.02 -0.04 2.09 2.05 2nwaA1 GLU 56 HB3 0.04 0.13 -0.23 -0.04 1.99 1.89 2nwaA1 GLU 56 HG2 0.03 0.05 -0.68 -0.04 2.34 1.69 2nwaA1 GLU 56 HG3 0.04 -0.08 -0.63 -0.04 2.34 1.62 2nwaA1 VAL 57 H 0.04 0.31 0.13 -0.55 8.24 8.17 2nwaA1 VAL 57 HA 0.11 -0.09 0.49 -0.75 4.13 3.89 2nwaA1 VAL 57 HB 0.04 0.21 0.04 -0.04 2.12 2.37 2nwaA1 VAL 57 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.68 2nwaA1 VAL 57 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.77 2nwaA1 GLN 58 H 0.06 0.68 0.59 -0.55 8.47 9.25 2nwaA1 GLN 58 HA 0.02 0.19 0.86 -0.75 4.36 4.68 2nwaA1 GLN 58 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2nwaA1 GLN 58 HB3 0.00 -0.05 0.08 -0.04 2.02 2.02 2nwaA1 GLN 58 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 2nwaA1 GLN 58 HG3 0.00 -0.08 -0.05 -0.04 2.39 2.21 2nwaA1 GLN 58 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2nwaA1 GLN 58 HE22 0.00 -0.07 -0.03 -0.04 7.69 7.55 2nwaA1 LYS 59 H 0.02 0.33 0.33 -0.55 8.42 8.55 2nwaA1 LYS 59 HA -0.01 0.18 0.68 -0.75 4.32 4.42 2nwaA1 LYS 59 HB2 -0.01 0.09 -0.14 -0.04 1.87 1.77 2nwaA1 LYS 59 HB3 0.00 -0.08 0.03 -0.04 1.79 1.70 2nwaA1 LYS 59 HG2 -0.00 -0.02 -0.21 -0.04 1.46 1.19 2nwaA1 LYS 59 HG3 -0.02 0.00 0.10 -0.04 1.46 1.50 2nwaA1 LYS 59 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2nwaA1 LYS 59 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2nwaA1 LYS 59 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2nwaA1 LYS 59 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 2nwaA1 LEU 60 H -0.03 0.28 0.16 -0.55 8.37 8.23 2nwaA1 LEU 60 HA 0.04 0.16 0.89 -0.75 4.35 4.67 2nwaA1 LEU 60 HB2 0.05 0.03 -0.15 -0.04 1.64 1.52 2nwaA1 LEU 60 HB3 -0.05 0.00 0.04 -0.04 1.64 1.59 2nwaA1 LEU 60 HG 0.15 0.01 -0.08 -0.04 1.64 1.67 2nwaA1 LEU 60 HD13 0.28 0.05 -0.05 -0.04 0.93 1.17 2nwaA1 LEU 60 HD23 -0.39 0.01 -0.26 -0.04 0.89 0.21 2nwaA1 GLN 61 H 0.09 0.47 0.27 -0.55 8.47 8.75 2nwaA1 GLN 61 HA -0.08 0.19 0.98 -0.75 4.36 4.69 2nwaA1 GLN 61 HB2 0.08 0.05 0.03 -0.04 2.15 2.26 2nwaA1 GLN 61 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 2nwaA1 GLN 61 HG2 0.06 0.08 0.04 -0.04 2.40 2.53 2nwaA1 GLN 61 HG3 0.10 -0.07 0.04 -0.04 2.39 2.42 2nwaA1 GLN 61 HE21 0.02 -0.01 -0.08 -0.04 6.97 6.86 2nwaA1 GLN 61 HE22 0.02 -0.01 -0.12 -0.04 7.69 7.55 2nwaA1 TRP 62 H 0.16 0.20 0.22 -0.55 7.97 8.01 2nwaA1 TRP 62 HA 0.20 0.31 1.04 -0.75 4.62 5.41 2nwaA1 TRP 62 HB2 -0.03 -0.03 0.12 -0.04 3.23 3.25 2nwaA1 TRP 62 HB3 0.02 -0.03 -0.01 -0.04 3.23 3.16 2nwaA1 TRP 62 HD1 0.18 0.13 -0.17 -0.04 7.22 7.33 2nwaA1 TRP 62 HE1 0.17 0.45 0.04 -0.04 10.20 10.82 2nwaA1 TRP 62 HE3 -0.28 -0.03 -0.03 -0.04 7.59 7.20 2nwaA1 TRP 62 HZ2 0.10 0.07 -0.37 -0.04 7.44 7.21 2nwaA1 TRP 62 HZ3 -0.10 -0.01 -0.06 -0.04 7.13 6.91 2nwaA1 TRP 62 HH2 0.04 -0.02 -0.12 -0.04 7.19 7.04 2nwaA1 GLU 63 H 0.37 0.71 0.17 -0.55 8.60 9.30 2nwaA1 GLU 63 HA 0.21 -0.02 0.50 -0.75 4.29 4.23 2nwaA1 GLU 63 HB2 0.14 0.16 0.01 -0.04 2.09 2.35 2nwaA1 GLU 63 HB3 0.14 -0.00 -0.15 -0.04 1.99 1.94 2nwaA1 GLU 63 HG2 0.08 0.00 -0.19 -0.04 2.34 2.20 2nwaA1 GLU 63 HG3 0.09 -0.07 -0.02 -0.04 2.34 2.30 2nwaA1 GLU 64 H 0.15 0.14 0.13 -0.55 8.60 8.48 2nwaA1 GLU 64 HA 0.08 0.02 0.40 -0.75 4.29 4.04 2nwaA1 GLU 64 HB2 0.05 0.12 -0.15 -0.04 2.09 2.06 2nwaA1 GLU 64 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2nwaA1 GLU 64 HG2 0.04 0.02 0.06 -0.04 2.34 2.42 2nwaA1 GLU 64 HG3 0.06 -0.06 0.02 -0.04 2.34 2.33 2nwaA1 GLY 65 H 0.08 0.08 -0.03 -0.55 8.43 8.02 2nwaA1 GLY 65 HA2 -0.86 0.00 0.30 -0.51 4.01 2.94 2nwaA1 GLY 65 HA3 -0.26 0.05 0.33 -0.51 4.01 3.62 2nwaA1 ARG 66 H -0.04 0.39 -0.79 -0.55 8.46 7.47 2nwaA1 ARG 66 HA -0.12 0.09 1.12 -0.75 4.34 4.68 2nwaA1 ARG 66 HB2 0.03 0.05 0.06 -0.04 1.90 1.99 2nwaA1 ARG 66 HB3 0.02 0.05 0.11 -0.04 1.80 1.94 2nwaA1 ARG 66 HG2 -0.06 -0.08 -0.03 -0.04 1.67 1.46 2nwaA1 ARG 66 HG3 -0.05 0.24 -0.03 -0.04 1.67 1.80 2nwaA1 ARG 66 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2nwaA1 ARG 66 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 2nwaA1 THR 67 H 0.07 0.84 0.39 -0.55 8.28 9.03 2nwaA1 THR 67 HA 0.36 0.29 1.15 -0.75 4.39 5.43 2nwaA1 THR 67 HB 0.40 -0.08 0.10 -0.04 4.32 4.69 2nwaA1 THR 67 HG23 0.17 0.04 0.03 -0.04 1.22 1.42 2nwaA1 ILE 68 H 0.21 0.50 0.31 -0.55 8.25 8.72 2nwaA1 ILE 68 HA 0.11 0.35 1.27 -0.75 4.18 5.15 2nwaA1 ILE 68 HB 0.08 -0.02 -0.05 -0.04 1.89 1.86 2nwaA1 ILE 68 HG12 0.06 -0.04 -0.42 -0.04 1.49 1.05 2nwaA1 ILE 68 HG13 0.06 0.03 -0.20 -0.04 1.21 1.06 2nwaA1 ILE 68 HG23 0.10 -0.01 0.02 -0.04 0.93 0.99 2nwaA1 ILE 68 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 2nwaA1 ILE 69 H 0.07 0.66 0.40 -0.55 8.25 8.83 2nwaA1 ILE 69 HA 0.05 0.25 1.18 -0.75 4.18 4.91 2nwaA1 ILE 69 HB -0.03 0.03 0.01 -0.04 1.89 1.87 2nwaA1 ILE 69 HG12 -0.05 0.11 0.10 -0.04 1.49 1.61 2nwaA1 ILE 69 HG13 0.13 -0.15 -0.10 -0.04 1.21 1.05 2nwaA1 ILE 69 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.68 2nwaA1 ILE 69 HD13 -0.49 -0.00 -0.15 -0.04 0.88 0.20 2nwaA1 THR 70 H 0.04 0.69 0.35 -0.55 8.28 8.81 2nwaA1 THR 70 HA -0.02 0.40 1.17 -0.75 4.39 5.19 2nwaA1 THR 70 HB 0.00 -0.12 0.23 -0.04 4.32 4.40 2nwaA1 THR 70 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.04 2nwaA1 TYR 71 H -0.23 0.36 0.14 -0.55 8.29 8.01 2nwaA1 TYR 71 HA 0.01 0.18 1.15 -0.75 4.56 5.15 2nwaA1 TYR 71 HB2 0.02 -0.00 -0.30 -0.04 3.06 2.73 2nwaA1 TYR 71 HB3 -0.03 0.01 -0.26 -0.04 2.98 2.66 2nwaA1 TYR 71 HD2 0.03 0.02 -0.40 -0.04 7.15 6.76 2nwaA1 TYR 71 HE2 -0.05 0.02 -0.24 -0.04 6.85 6.53 2nwaA1 LYS 72 H 0.17 0.67 0.22 -0.55 8.42 8.93 2nwaA1 LYS 72 HA 0.04 0.12 0.82 -0.75 4.32 4.54 2nwaA1 LYS 72 HB2 0.03 -0.03 -0.00 -0.04 1.87 1.83 2nwaA1 LYS 72 HB3 0.07 0.08 0.17 -0.04 1.79 2.08 2nwaA1 LYS 72 HG2 0.06 0.07 -0.44 -0.04 1.46 1.11 2nwaA1 LYS 72 HG3 0.02 -0.07 -0.12 -0.04 1.46 1.25 2nwaA1 LYS 72 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2nwaA1 LYS 72 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 2nwaA1 LYS 72 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2nwaA1 LYS 72 HE3 0.03 0.04 -0.10 -0.04 2.99 2.92 2nwaA1 LEU 73 H 0.22 0.83 0.33 -0.55 8.37 9.20 2nwaA1 LEU 73 HA 0.23 0.05 0.67 -0.75 4.35 4.54 2nwaA1 LEU 73 HB2 0.51 -0.01 0.12 -0.04 1.64 2.21 2nwaA1 LEU 73 HB3 0.30 -0.01 0.20 -0.04 1.64 2.09 2nwaA1 LEU 73 HG 0.12 -0.03 -0.07 -0.04 1.64 1.63 2nwaA1 LEU 73 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 2nwaA1 LEU 73 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2nwaA1 THR 74 H 0.09 0.49 0.39 -0.55 8.28 8.70 2nwaA1 THR 74 HA 0.06 0.17 0.83 -0.75 4.39 4.70 2nwaA1 THR 74 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 2nwaA1 THR 74 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 2nwaA1 SER 75 H 0.07 0.31 0.14 -0.55 8.46 8.44 2nwaA1 SER 75 HA 0.05 0.06 0.39 -0.75 4.49 4.24 2nwaA1 SER 75 HB2 0.05 0.07 0.08 -0.04 3.95 4.11 2nwaA1 SER 75 HB3 0.04 0.25 0.16 -0.04 3.93 4.34 2nwaA1 LEU 76 H 0.05 0.20 0.20 -0.55 8.37 8.28 2nwaA1 LEU 76 HA 0.06 0.25 1.03 -0.75 4.35 4.94 2nwaA1 LEU 76 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 2nwaA1 LEU 76 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 2nwaA1 LEU 76 HG 0.04 0.09 0.06 -0.04 1.64 1.78 2nwaA1 LEU 76 HD13 0.07 0.01 -0.30 -0.04 0.93 0.67 2nwaA1 LEU 76 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 2nwaA1 HIS 77 H 0.13 0.45 -0.17 -0.55 8.41 8.27 2nwaA1 HIS 77 HA 0.01 0.15 0.64 -0.75 4.63 4.67 2nwaA1 HIS 77 HB2 0.00 -0.11 -0.33 -0.04 3.26 2.78 2nwaA1 HIS 77 HB3 0.00 0.10 0.13 -0.04 3.20 3.39 2nwaA1 HIS 77 HD2 0.01 0.05 0.05 -0.04 6.97 7.03 2nwaA1 HIS 77 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2nwaA1 SER 78 H 0.17 0.29 0.07 -0.55 8.46 8.44 2nwaA1 SER 78 HA -0.12 0.14 0.55 -0.75 4.49 4.30 2nwaA1 SER 78 HB2 0.07 0.04 0.21 -0.04 3.95 4.22 2nwaA1 SER 78 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 2nwaA1 VAL 79 H -0.02 0.46 -0.22 -0.55 8.24 7.90 2nwaA1 VAL 79 HA 0.01 0.04 0.51 -0.75 4.13 3.94 2nwaA1 VAL 79 HB 0.02 -0.05 -0.01 -0.04 2.12 2.03 2nwaA1 VAL 79 HG13 -0.01 0.03 0.07 -0.04 0.97 1.03 2nwaA1 VAL 79 HG23 0.01 0.01 -0.09 -0.04 0.95 0.85 2nwaA1 ASN 80 H 0.01 0.17 0.22 -0.55 8.53 8.38 2nwaA1 ASN 80 HA -0.00 -0.00 0.32 -0.75 4.76 4.32 2nwaA1 ASN 80 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2nwaA1 ASN 80 HB3 0.01 0.03 0.05 -0.04 2.79 2.84 2nwaA1 ASN 80 HD21 0.00 -0.09 -0.03 -0.04 7.03 6.87 2nwaA1 ASN 80 HD22 0.00 0.13 -0.14 -0.04 7.74 7.69 2nwaA1 LEU 81 H -0.00 0.02 0.06 -0.55 8.37 7.90 2nwaA1 LEU 81 HA 0.00 0.16 0.21 -0.75 4.35 3.97 2nwaA1 LEU 81 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2nwaA1 LEU 81 HB3 -0.00 0.03 0.08 -0.04 1.64 1.70 2nwaA1 LEU 81 HG 0.00 -0.05 0.09 -0.04 1.64 1.64 2nwaA1 LEU 81 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2nwaA1 LEU 81 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88