============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 39 0.900 3.666 6.215 -6.913 -99.200 -91.000 PHE 42 1.000 1.853 -2.772 -4.434 -99.200 -91.000 PHE 45 1.000 -3.236 -4.265 -7.114 -99.200 -91.000 PHE 52 1.000 1.698 7.187 4.407 -99.200 -91.000 TYR 53 0.840 5.973 2.280 -1.241 -99.200 -91.000 TYR 63 0.840 5.371 -3.080 8.347 -99.200 -91.000 PHE 65 1.000 0.680 0.030 6.772 -99.200 -91.000 TYR 68 0.840 -3.992 2.009 -4.688 -99.200 -91.000 HIS 73 0.900 -8.600 2.207 -3.297 -99.200 -91.000 TYR 84 0.840 0.508 -9.064 -5.963 -99.200 -91.000 HIS 90 0.900 11.210 -10.194 -3.658 -99.200 -91.000 PHE 92 1.000 4.659 -7.655 -3.586 -99.200 -91.000 PHE 97 1.000 -5.500 -1.013 8.999 -99.200 -91.000 PHE 100 1.000 -12.682 -11.441 8.776 -99.200 -91.000 TYR 103 0.840 -23.057 -7.062 4.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlwA4 GLY 1 HA2 0.04 -0.09 0.20 -0.51 4.01 3.66 2nlwA4 GLY 1 HA3 0.09 -0.01 0.12 -0.51 4.01 3.70 2nlwA4 ASP 2 H 0.04 0.06 0.14 -0.55 8.40 8.10 2nlwA4 ASP 2 HA 0.02 0.30 0.93 -0.75 4.63 5.13 2nlwA4 ASP 2 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 2nlwA4 ASP 2 HB3 0.01 -0.08 0.03 -0.04 2.70 2.61 2nlwA4 VAL 3 H 0.01 0.19 0.12 -0.55 8.24 8.02 2nlwA4 VAL 3 HA -0.00 0.10 0.16 -0.75 4.13 3.63 2nlwA4 VAL 3 HB -0.01 0.05 0.18 -0.04 2.12 2.30 2nlwA4 VAL 3 HG13 0.01 0.02 0.06 -0.04 0.97 1.02 2nlwA4 VAL 3 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 2nlwA4 LEU 4 H -0.02 0.49 -0.54 -0.55 8.37 7.76 2nlwA4 LEU 4 HA -0.04 0.24 0.91 -0.75 4.35 4.71 2nlwA4 LEU 4 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.63 2nlwA4 LEU 4 HB3 -0.03 0.03 0.00 -0.04 1.64 1.61 2nlwA4 LEU 4 HG -0.01 0.06 -0.08 -0.04 1.64 1.57 2nlwA4 LEU 4 HD13 -0.00 -0.04 -0.18 -0.04 0.93 0.66 2nlwA4 LEU 4 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2nlwA4 LYS 5 H -0.05 0.24 0.21 -0.55 8.42 8.27 2nlwA4 LYS 5 HA -0.19 0.16 0.57 -0.75 4.32 4.10 2nlwA4 LYS 5 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 2nlwA4 LYS 5 HB3 -0.13 0.02 0.16 -0.04 1.79 1.80 2nlwA4 LYS 5 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 2nlwA4 LYS 5 HG3 -0.03 -0.11 -0.04 -0.04 1.46 1.25 2nlwA4 LYS 5 HD2 0.03 -0.03 0.08 -0.04 1.69 1.73 2nlwA4 LYS 5 HD3 0.07 0.04 0.05 -0.04 1.68 1.80 2nlwA4 LYS 5 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2nlwA4 LYS 5 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2nlwA4 ASP 6 H -0.13 0.06 -0.37 -0.55 8.40 7.41 2nlwA4 ASP 6 HA -0.26 0.10 0.10 -0.75 4.63 3.82 2nlwA4 ASP 6 HB2 0.13 0.04 0.03 -0.04 2.71 2.86 2nlwA4 ASP 6 HB3 0.06 0.01 -0.15 -0.04 2.70 2.57 2nlwA4 ARG 7 H -0.52 0.41 -0.84 -0.55 8.46 6.96 2nlwA4 ARG 7 HA -0.08 0.15 0.62 -0.75 4.34 4.27 2nlwA4 ARG 7 HB2 -0.08 0.02 0.01 -0.04 1.90 1.80 2nlwA4 ARG 7 HB3 -0.11 -0.04 -0.19 -0.04 1.80 1.42 2nlwA4 ARG 7 HG2 -0.24 -0.02 -0.18 -0.04 1.67 1.19 2nlwA4 ARG 7 HG3 -0.14 0.12 -0.54 -0.04 1.67 1.07 2nlwA4 ARG 7 HD2 -0.08 -0.09 -0.04 -0.04 3.22 2.97 2nlwA4 ARG 7 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.06 2nlwA4 PRO 8 HA 0.05 0.17 0.34 -0.51 4.44 4.49 2nlwA4 PRO 8 HB2 -0.01 -0.10 -0.33 -0.04 2.28 1.81 2nlwA4 PRO 8 HB3 -0.03 0.14 -0.37 -0.04 2.02 1.72 2nlwA4 PRO 8 HG2 -0.02 -0.03 0.01 -0.04 2.03 1.95 2nlwA4 PRO 8 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.01 2nlwA4 PRO 8 HD2 -0.03 0.06 0.15 -0.04 3.68 3.81 2nlwA4 PRO 8 HD3 -0.02 0.17 0.13 -0.04 3.65 3.89 2nlwA4 GLN 9 H 0.09 0.76 0.35 -0.55 8.47 9.13 2nlwA4 GLN 9 HA -0.00 0.21 0.94 -0.75 4.36 4.76 2nlwA4 GLN 9 HB2 -0.04 0.20 0.08 -0.04 2.15 2.35 2nlwA4 GLN 9 HB3 0.05 -0.15 0.04 -0.04 2.02 1.91 2nlwA4 GLN 9 HG2 -0.09 0.09 -0.10 -0.04 2.40 2.25 2nlwA4 GLN 9 HG3 -0.12 0.05 0.03 -0.04 2.39 2.31 2nlwA4 GLN 9 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2nlwA4 GLN 9 HE22 -0.04 0.08 0.02 -0.04 7.69 7.71 2nlwA4 GLU 10 H 0.03 0.19 0.15 -0.55 8.60 8.42 2nlwA4 GLU 10 HA 0.06 0.13 0.48 -0.75 4.29 4.19 2nlwA4 GLU 10 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 2nlwA4 GLU 10 HB3 0.02 0.02 0.18 -0.04 1.99 2.16 2nlwA4 GLU 10 HG2 0.03 0.03 0.03 -0.04 2.34 2.40 2nlwA4 GLU 10 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2nlwA4 ALA 11 H 0.07 0.15 -1.03 -0.55 8.40 7.04 2nlwA4 ALA 11 HA 0.05 -0.05 0.24 -0.75 4.34 3.83 2nlwA4 ALA 11 HB3 0.10 0.05 0.02 -0.04 1.41 1.55 2nlwA4 ASP 12 H 0.03 0.08 0.18 -0.55 8.40 8.15 2nlwA4 ASP 12 HA 0.01 0.10 0.63 -0.75 4.63 4.61 2nlwA4 ASP 12 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 2nlwA4 ASP 12 HB3 0.01 -0.05 0.15 -0.04 2.70 2.77 2nlwA4 GLY 13 H 0.01 0.18 0.17 -0.55 8.43 8.24 2nlwA4 GLY 13 HA2 0.04 0.06 0.19 -0.51 4.01 3.78 2nlwA4 GLY 13 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 2nlwA4 ILE 14 H 0.06 0.30 0.26 -0.55 8.25 8.32 2nlwA4 ILE 14 HA 0.03 0.19 1.19 -0.75 4.18 4.83 2nlwA4 ILE 14 HB -0.00 0.10 0.09 -0.04 1.89 2.04 2nlwA4 ILE 14 HG12 -0.07 0.06 0.05 -0.04 1.49 1.49 2nlwA4 ILE 14 HG13 0.07 -0.13 -0.02 -0.04 1.21 1.08 2nlwA4 ILE 14 HG23 0.07 0.02 0.17 -0.04 0.93 1.16 2nlwA4 ILE 14 HD13 0.02 -0.00 0.06 -0.04 0.88 0.92 2nlwA4 ASP 15 H 0.01 0.39 0.00 -0.55 8.40 8.26 2nlwA4 ASP 15 HA -0.03 0.18 0.53 -0.75 4.63 4.57 2nlwA4 ASP 15 HB2 -0.06 0.09 0.00 -0.04 2.71 2.70 2nlwA4 ASP 15 HB3 -0.07 0.12 0.09 -0.04 2.70 2.79 2nlwA4 SER 16 H 0.08 0.06 -0.24 -0.55 8.46 7.82 2nlwA4 SER 16 HA 0.59 0.12 0.43 -0.75 4.49 4.87 2nlwA4 SER 16 HB2 0.18 -0.00 0.11 -0.04 3.95 4.19 2nlwA4 SER 16 HB3 0.13 0.00 0.10 -0.04 3.93 4.13 2nlwA4 VAL 17 H 0.19 0.13 -0.38 -0.55 8.24 7.62 2nlwA4 VAL 17 HA 0.28 0.42 1.16 -0.75 4.13 5.24 2nlwA4 VAL 17 HB 0.30 -0.06 0.11 -0.04 2.12 2.43 2nlwA4 VAL 17 HG13 0.42 0.01 -0.13 -0.04 0.97 1.23 2nlwA4 VAL 17 HG23 0.06 -0.02 -0.13 -0.04 0.95 0.81 2nlwA4 ILE 18 H 0.31 0.75 0.39 -0.55 8.25 9.15 2nlwA4 ILE 18 HA 0.16 0.13 0.82 -0.75 4.18 4.54 2nlwA4 ILE 18 HB 0.23 -0.13 0.04 -0.04 1.89 1.99 2nlwA4 ILE 18 HG12 0.45 0.08 -0.08 -0.04 1.49 1.89 2nlwA4 ILE 18 HG13 0.42 0.03 -0.10 -0.04 1.21 1.52 2nlwA4 ILE 18 HG23 0.10 0.03 -0.12 -0.04 0.93 0.90 2nlwA4 ILE 18 HD13 0.15 0.01 -0.19 -0.04 0.88 0.80 2nlwA4 VAL 19 H 0.06 0.28 0.29 -0.55 8.24 8.31 2nlwA4 VAL 19 HA -0.20 0.25 1.06 -0.75 4.13 4.49 2nlwA4 VAL 19 HB -0.11 0.40 0.29 -0.04 2.12 2.66 2nlwA4 VAL 19 HG13 -0.22 -0.01 -0.10 -0.04 0.97 0.60 2nlwA4 VAL 19 HG23 -0.07 -0.03 -0.15 -0.04 0.95 0.66 2nlwA4 VAL 20 H -0.15 0.42 0.31 -0.55 8.24 8.27 2nlwA4 VAL 20 HA 0.06 0.40 1.05 -0.75 4.13 4.88 2nlwA4 VAL 20 HB 0.02 -0.14 0.02 -0.04 2.12 1.98 2nlwA4 VAL 20 HG13 0.28 -0.01 -0.21 -0.04 0.97 0.99 2nlwA4 VAL 20 HG23 0.18 -0.01 -0.27 -0.04 0.95 0.82 2nlwA4 ASP 21 H 0.07 0.44 0.36 -0.55 8.40 8.72 2nlwA4 ASP 21 HA 0.06 0.24 1.07 -0.75 4.63 5.24 2nlwA4 ASP 21 HB2 -0.00 -0.00 0.04 -0.04 2.71 2.71 2nlwA4 ASP 21 HB3 0.01 -0.06 0.23 -0.04 2.70 2.84 2nlwA4 ASN 22 H 0.04 0.34 0.25 -0.55 8.53 8.62 2nlwA4 ASN 22 HA 0.02 -0.16 0.38 -0.75 4.76 4.25 2nlwA4 ASN 22 HB2 -0.03 0.07 0.03 -0.04 2.88 2.91 2nlwA4 ASN 22 HB3 -0.00 -0.06 0.17 -0.04 2.79 2.86 2nlwA4 ASN 22 HD21 -0.11 0.14 0.33 -0.04 7.03 7.35 2nlwA4 ASN 22 HD22 -0.09 -0.03 0.11 -0.04 7.74 7.69 2nlwA4 VAL 23 H 0.04 0.07 -0.07 -0.55 8.24 7.73 2nlwA4 VAL 23 HA 0.15 0.15 0.44 -0.75 4.13 4.11 2nlwA4 VAL 23 HB 0.11 0.03 -0.00 -0.04 2.12 2.22 2nlwA4 VAL 23 HG13 0.17 -0.01 -0.40 -0.04 0.97 0.68 2nlwA4 VAL 23 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.70 2nlwA4 PRO 24 HA -0.67 -0.05 0.49 -0.51 4.44 3.70 2nlwA4 PRO 24 HB2 -0.12 0.06 -0.07 -0.04 2.28 2.10 2nlwA4 PRO 24 HB3 -0.38 0.01 0.09 -0.04 2.02 1.70 2nlwA4 PRO 24 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 2nlwA4 PRO 24 HG3 -0.03 0.05 0.05 -0.04 2.03 2.05 2nlwA4 PRO 24 HD2 0.32 0.09 0.14 -0.04 3.68 4.19 2nlwA4 PRO 24 HD3 0.01 0.12 0.07 -0.04 3.65 3.81 2nlwA4 GLN 25 H 0.14 0.03 0.14 -0.55 8.47 8.23 2nlwA4 GLN 25 HA 0.03 0.20 0.54 -0.75 4.36 4.38 2nlwA4 GLN 25 HB2 0.04 0.01 0.13 -0.04 2.15 2.28 2nlwA4 GLN 25 HB3 0.10 0.03 0.09 -0.04 2.02 2.19 2nlwA4 GLN 25 HG2 0.04 0.04 -0.41 -0.04 2.40 2.03 2nlwA4 GLN 25 HG3 0.05 0.02 -0.04 -0.04 2.39 2.38 2nlwA4 GLN 25 HE21 0.04 0.00 -0.14 -0.04 6.97 6.84 2nlwA4 GLN 25 HE22 0.10 0.00 -0.01 -0.04 7.69 7.74 2nlwA4 VAL 26 H 0.01 0.17 0.20 -0.55 8.24 8.08 2nlwA4 VAL 26 HA 0.00 0.17 0.94 -0.75 4.13 4.49 2nlwA4 VAL 26 HB -0.00 0.03 -0.09 -0.04 2.12 2.02 2nlwA4 VAL 26 HG13 0.00 0.01 0.07 -0.04 0.97 1.01 2nlwA4 VAL 26 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 2nlwA4 GLY 27 H 0.01 0.18 0.20 -0.55 8.43 8.27 2nlwA4 GLY 27 HA2 0.01 0.24 0.57 -0.51 4.01 4.32 2nlwA4 GLY 27 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 2nlwA4 PRO 28 HA 0.00 0.00 0.34 -0.51 4.44 4.27 2nlwA4 PRO 28 HB2 0.00 0.05 0.13 -0.04 2.28 2.41 2nlwA4 PRO 28 HB3 0.00 0.05 0.09 -0.04 2.02 2.13 2nlwA4 PRO 28 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 2nlwA4 PRO 28 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 2nlwA4 PRO 28 HD2 0.01 0.13 0.17 -0.04 3.68 3.95 2nlwA4 PRO 28 HD3 0.01 0.17 0.20 -0.04 3.65 3.98 2nlwA4 ASP 29 H 0.00 0.16 0.23 -0.55 8.40 8.25 2nlwA4 ASP 29 HA 0.00 -0.03 0.38 -0.75 4.63 4.23 2nlwA4 ASP 29 HB2 0.00 -0.00 -0.01 -0.04 2.71 2.66 2nlwA4 ASP 29 HB3 0.00 0.18 0.02 -0.04 2.70 2.87 2nlwA4 ARG 30 H 0.00 0.47 -0.17 -0.55 8.46 8.21 2nlwA4 ARG 30 HA 0.00 0.21 0.84 -0.75 4.34 4.63 2nlwA4 ARG 30 HB2 0.00 -0.01 0.14 -0.04 1.90 1.99 2nlwA4 ARG 30 HB3 0.00 -0.02 0.09 -0.04 1.80 1.84 2nlwA4 ARG 30 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.61 2nlwA4 ARG 30 HG3 0.00 0.23 -0.26 -0.04 1.67 1.60 2nlwA4 ARG 30 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2nlwA4 ARG 30 HD3 0.01 -0.13 -0.04 -0.04 3.22 3.02 2nlwA4 LEU 31 H 0.00 0.09 0.01 -0.55 8.37 7.92 2nlwA4 LEU 31 HA -0.01 0.18 0.34 -0.75 4.35 4.10 2nlwA4 LEU 31 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 2nlwA4 LEU 31 HB3 0.01 0.04 -0.07 -0.04 1.64 1.58 2nlwA4 LEU 31 HG -0.00 0.02 -0.11 -0.04 1.64 1.51 2nlwA4 LEU 31 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 2nlwA4 LEU 31 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.64 2nlwA4 GLU 32 H 0.00 0.08 -0.44 -0.55 8.60 7.70 2nlwA4 GLU 32 HA 0.01 0.10 0.28 -0.75 4.29 3.93 2nlwA4 GLU 32 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2nlwA4 GLU 32 HB3 0.00 0.08 0.01 -0.04 1.99 2.04 2nlwA4 GLU 32 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.19 2nlwA4 GLU 32 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 2nlwA4 LYS 33 H 0.00 0.22 -0.25 -0.55 8.42 7.84 2nlwA4 LYS 33 HA 0.01 0.14 0.65 -0.75 4.32 4.37 2nlwA4 LYS 33 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 2nlwA4 LYS 33 HB3 0.00 0.02 0.07 -0.04 1.79 1.85 2nlwA4 LYS 33 HG2 0.00 0.08 0.10 -0.04 1.46 1.60 2nlwA4 LYS 33 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 2nlwA4 LYS 33 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2nlwA4 LYS 33 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2nlwA4 LYS 33 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2nlwA4 LYS 33 HE3 0.00 0.03 0.04 -0.04 2.99 3.02 2nlwA4 LEU 34 H -0.00 0.17 -0.33 -0.55 8.37 7.67 2nlwA4 LEU 34 HA -0.01 0.04 0.35 -0.75 4.35 3.98 2nlwA4 LEU 34 HB2 -0.02 0.03 0.11 -0.04 1.64 1.71 2nlwA4 LEU 34 HB3 -0.04 0.00 0.03 -0.04 1.64 1.59 2nlwA4 LEU 34 HG -0.01 0.20 0.09 -0.04 1.64 1.88 2nlwA4 LEU 34 HD13 -0.03 -0.05 -0.10 -0.04 0.93 0.71 2nlwA4 LEU 34 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2nlwA4 LYS 35 H 0.02 0.56 -0.27 -0.55 8.42 8.17 2nlwA4 LYS 35 HA 0.08 0.03 0.44 -0.75 4.32 4.12 2nlwA4 LYS 35 HB2 0.05 0.21 0.11 -0.04 1.87 2.19 2nlwA4 LYS 35 HB3 0.13 -0.03 -0.01 -0.04 1.79 1.84 2nlwA4 LYS 35 HG2 0.05 0.13 -0.04 -0.04 1.46 1.55 2nlwA4 LYS 35 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 2nlwA4 LYS 35 HD2 0.28 -0.02 0.03 -0.04 1.69 1.94 2nlwA4 LYS 35 HD3 0.16 -0.02 -0.02 -0.04 1.68 1.75 2nlwA4 LYS 35 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.96 2nlwA4 LYS 35 HE3 0.12 0.21 -0.03 -0.04 2.99 3.24 2nlwA4 ASN 36 H 0.03 0.32 -0.43 -0.55 8.53 7.91 2nlwA4 ASN 36 HA 0.06 0.08 0.30 -0.75 4.76 4.44 2nlwA4 ASN 36 HB2 -0.00 0.02 0.08 -0.04 2.88 2.93 2nlwA4 ASN 36 HB3 0.01 0.13 0.14 -0.04 2.79 3.04 2nlwA4 ASN 36 HD21 -0.08 -0.00 0.01 -0.04 7.03 6.92 2nlwA4 ASN 36 HD22 -0.06 0.01 0.00 -0.04 7.74 7.65 2nlwA4 VAL 37 H 0.03 0.33 -0.16 -0.55 8.24 7.89 2nlwA4 VAL 37 HA 0.06 0.08 0.41 -0.75 4.13 3.93 2nlwA4 VAL 37 HB 0.02 0.06 0.08 -0.04 2.12 2.24 2nlwA4 VAL 37 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 2nlwA4 VAL 37 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 2nlwA4 ILE 38 H -0.00 0.39 -0.32 -0.55 8.25 7.76 2nlwA4 ILE 38 HA 0.08 0.03 0.36 -0.75 4.18 3.90 2nlwA4 ILE 38 HB -0.34 0.09 0.11 -0.04 1.89 1.71 2nlwA4 ILE 38 HG12 -0.21 0.44 0.19 -0.04 1.49 1.87 2nlwA4 ILE 38 HG13 -0.73 -0.04 0.02 -0.04 1.21 0.42 2nlwA4 ILE 38 HG23 -0.93 -0.01 -0.13 -0.04 0.93 -0.19 2nlwA4 ILE 38 HD13 -0.13 -0.03 -0.02 -0.04 0.88 0.66 2nlwA4 HIS 39 H 0.22 0.33 -0.18 -0.55 8.41 8.24 2nlwA4 HIS 39 HA 0.12 -0.00 0.23 -0.75 4.63 4.22 2nlwA4 HIS 39 HB2 0.12 0.03 0.10 -0.04 3.26 3.47 2nlwA4 HIS 39 HB3 0.06 0.16 0.10 -0.04 3.20 3.48 2nlwA4 HIS 39 HD2 0.03 0.02 -0.19 -0.04 6.97 6.78 2nlwA4 HIS 39 HE1 -0.09 0.09 -0.04 -0.04 7.75 7.67 2nlwA4 LYS 40 H 0.18 0.29 -0.50 -0.55 8.42 7.84 2nlwA4 LYS 40 HA 0.13 0.09 0.56 -0.75 4.32 4.35 2nlwA4 LYS 40 HB2 0.09 0.09 0.15 -0.04 1.87 2.16 2nlwA4 LYS 40 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 2nlwA4 LYS 40 HG2 0.12 -0.03 -0.01 -0.04 1.46 1.50 2nlwA4 LYS 40 HG3 0.14 0.12 0.02 -0.04 1.46 1.70 2nlwA4 LYS 40 HD2 0.05 -0.00 -0.07 -0.04 1.69 1.63 2nlwA4 LYS 40 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 2nlwA4 LYS 40 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2nlwA4 LYS 40 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2nlwA4 ILE 41 H 0.15 0.66 0.08 -0.55 8.25 8.59 2nlwA4 ILE 41 HA 0.03 0.05 0.48 -0.75 4.18 3.99 2nlwA4 ILE 41 HB 0.25 0.03 0.18 -0.04 1.89 2.32 2nlwA4 ILE 41 HG12 0.10 0.28 0.10 -0.04 1.49 1.93 2nlwA4 ILE 41 HG13 0.11 -0.06 -0.02 -0.04 1.21 1.20 2nlwA4 ILE 41 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 2nlwA4 ILE 41 HD13 0.05 -0.02 -0.00 -0.04 0.88 0.87 2nlwA4 PHE 42 H 0.42 0.78 -0.08 -0.55 8.34 8.90 2nlwA4 PHE 42 HA 0.33 0.06 0.33 -0.75 4.62 4.59 2nlwA4 PHE 42 HB2 0.09 0.15 -0.04 -0.04 3.15 3.31 2nlwA4 PHE 42 HB3 0.30 -0.08 0.00 -0.04 3.06 3.24 2nlwA4 PHE 42 HD2 0.08 0.06 0.00 -0.04 7.28 7.38 2nlwA4 PHE 42 HE2 -0.32 -0.02 -0.09 -0.04 7.38 6.91 2nlwA4 PHE 42 HZ -0.66 0.00 -0.10 -0.04 7.32 6.52 2nlwA4 SER 43 H 0.14 0.24 -0.87 -0.55 8.46 7.42 2nlwA4 SER 43 HA 0.16 0.24 0.63 -0.75 4.49 4.76 2nlwA4 SER 43 HB2 0.04 0.16 0.26 -0.04 3.95 4.37 2nlwA4 SER 43 HB3 0.05 0.17 0.14 -0.04 3.93 4.25 2nlwA4 LYS 44 H -0.07 0.37 -0.47 -0.55 8.42 7.69 2nlwA4 LYS 44 HA -0.14 0.07 0.53 -0.75 4.32 4.02 2nlwA4 LYS 44 HB2 -0.67 0.04 0.08 -0.04 1.87 1.29 2nlwA4 LYS 44 HB3 -0.42 -0.05 0.04 -0.04 1.79 1.32 2nlwA4 LYS 44 HG2 -0.15 0.17 0.14 -0.04 1.46 1.58 2nlwA4 LYS 44 HG3 -0.24 -0.06 0.07 -0.04 1.46 1.20 2nlwA4 LYS 44 HD2 -0.10 0.01 -0.03 -0.04 1.69 1.53 2nlwA4 LYS 44 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 2nlwA4 LYS 44 HE2 -0.17 0.01 0.06 -0.04 2.99 2.85 2nlwA4 LYS 44 HE3 -0.09 -0.04 0.01 -0.04 2.99 2.83 2nlwA4 PHE 45 H -0.03 0.32 -0.30 -0.55 8.34 7.77 2nlwA4 PHE 45 HA -0.11 0.13 0.53 -0.75 4.62 4.41 2nlwA4 PHE 45 HB2 -0.17 0.09 -0.01 -0.04 3.15 3.02 2nlwA4 PHE 45 HB3 -0.27 -0.07 0.03 -0.04 3.06 2.71 2nlwA4 PHE 45 HD2 -0.05 0.05 -0.03 -0.04 7.28 7.20 2nlwA4 PHE 45 HE2 -0.43 0.01 -0.02 -0.04 7.38 6.90 2nlwA4 PHE 45 HZ -0.58 0.04 -0.01 -0.04 7.32 6.73 2nlwA4 GLY 46 H 0.13 0.32 -0.42 -0.55 8.43 7.92 2nlwA4 GLY 46 HA2 0.04 0.07 0.21 -0.51 4.01 3.82 2nlwA4 GLY 46 HA3 0.02 -0.04 0.53 -0.51 4.01 4.00 2nlwA4 LYS 47 H 0.14 0.06 0.14 -0.55 8.42 8.20 2nlwA4 LYS 47 HA 0.05 0.24 0.91 -0.75 4.32 4.77 2nlwA4 LYS 47 HB2 0.04 0.02 0.05 -0.04 1.87 1.94 2nlwA4 LYS 47 HB3 0.04 -0.10 0.05 -0.04 1.79 1.74 2nlwA4 LYS 47 HG2 -0.00 0.14 -0.21 -0.04 1.46 1.35 2nlwA4 LYS 47 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 2nlwA4 LYS 47 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 2nlwA4 LYS 47 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.55 2nlwA4 LYS 47 HE2 0.03 0.00 -0.01 -0.04 2.99 2.98 2nlwA4 LYS 47 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2nlwA4 ILE 48 H -0.18 0.23 0.10 -0.55 8.25 7.85 2nlwA4 ILE 48 HA -0.63 0.05 0.38 -0.75 4.18 3.23 2nlwA4 ILE 48 HB -0.72 -0.00 0.12 -0.04 1.89 1.25 2nlwA4 ILE 48 HG12 -0.36 0.05 0.05 -0.04 1.49 1.19 2nlwA4 ILE 48 HG13 -0.72 -0.02 0.05 -0.04 1.21 0.47 2nlwA4 ILE 48 HG23 -0.31 -0.03 -0.24 -0.04 0.93 0.31 2nlwA4 ILE 48 HD13 -0.20 -0.04 -0.27 -0.04 0.88 0.32 2nlwA4 THR 49 H -0.25 0.47 0.57 -0.55 8.28 8.52 2nlwA4 THR 49 HA -0.05 0.10 0.65 -0.75 4.39 4.33 2nlwA4 THR 49 HB -0.05 0.03 -0.05 -0.04 4.32 4.21 2nlwA4 THR 49 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.10 2nlwA4 ASN 50 H -0.14 0.56 0.31 -0.55 8.53 8.71 2nlwA4 ASN 50 HA -0.20 0.20 0.81 -0.75 4.76 4.82 2nlwA4 ASN 50 HB2 0.06 -0.06 -0.02 -0.04 2.88 2.82 2nlwA4 ASN 50 HB3 -0.27 0.02 0.00 -0.04 2.79 2.50 2nlwA4 ASN 50 HD21 0.17 -0.02 -0.07 -0.04 7.03 7.07 2nlwA4 ASN 50 HD22 0.07 0.01 -0.08 -0.04 7.74 7.69 2nlwA4 ASP 51 H -0.50 0.27 0.12 -0.55 8.40 7.75 2nlwA4 ASP 51 HA -0.21 0.17 0.82 -0.75 4.63 4.65 2nlwA4 ASP 51 HB2 -0.71 0.03 0.03 -0.04 2.71 2.02 2nlwA4 ASP 51 HB3 -0.23 0.03 -0.04 -0.04 2.70 2.42 2nlwA4 PHE 52 H 0.06 0.74 0.18 -0.55 8.34 8.76 2nlwA4 PHE 52 HA -0.12 0.18 0.98 -0.75 4.62 4.91 2nlwA4 PHE 52 HB2 0.18 -0.02 0.17 -0.04 3.15 3.44 2nlwA4 PHE 52 HB3 0.08 0.01 0.03 -0.04 3.06 3.14 2nlwA4 PHE 52 HD2 0.00 0.01 -0.14 -0.04 7.28 7.11 2nlwA4 PHE 52 HE2 -0.04 -0.00 -0.10 -0.04 7.38 7.20 2nlwA4 PHE 52 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 2nlwA4 TYR 53 H -0.20 0.25 -0.02 -0.55 8.29 7.77 2nlwA4 TYR 53 HA 0.03 0.21 1.10 -0.75 4.56 5.15 2nlwA4 TYR 53 HB2 -0.03 -0.03 0.18 -0.04 3.06 3.14 2nlwA4 TYR 53 HB3 -0.05 0.07 0.10 -0.04 2.98 3.06 2nlwA4 TYR 53 HD2 -0.05 0.02 -0.11 -0.04 7.15 6.97 2nlwA4 TYR 53 HE2 -0.14 0.18 0.00 -0.04 6.85 6.85 2nlwA4 PRO 54 HA 0.08 0.11 0.66 -0.51 4.44 4.77 2nlwA4 PRO 54 HB2 0.04 0.08 0.05 -0.04 2.28 2.41 2nlwA4 PRO 54 HB3 0.13 0.01 0.07 -0.04 2.02 2.19 2nlwA4 PRO 54 HG2 -0.27 -0.00 -0.00 -0.04 2.03 1.71 2nlwA4 PRO 54 HG3 0.23 0.03 -0.01 -0.04 2.03 2.24 2nlwA4 PRO 54 HD2 -0.00 0.21 0.33 -0.04 3.68 4.18 2nlwA4 PRO 54 HD3 0.28 0.22 -0.06 -0.04 3.65 4.05 2nlwA4 GLU 55 H 0.03 0.31 0.27 -0.55 8.60 8.66 2nlwA4 GLU 55 HA -0.03 0.10 0.67 -0.75 4.29 4.28 2nlwA4 GLU 55 HB2 0.02 0.02 -0.13 -0.04 2.09 1.96 2nlwA4 GLU 55 HB3 0.01 -0.12 -0.11 -0.04 1.99 1.73 2nlwA4 GLU 55 HG2 0.01 -0.05 -0.15 -0.04 2.34 2.11 2nlwA4 GLU 55 HG3 -0.00 0.28 -0.13 -0.04 2.34 2.44 2nlwA4 GLU 56 H -0.00 0.69 0.04 -0.55 8.60 8.78 2nlwA4 GLU 56 HA 0.03 0.18 1.03 -0.75 4.29 4.77 2nlwA4 GLU 56 HB2 0.02 0.08 -0.02 -0.04 2.09 2.13 2nlwA4 GLU 56 HB3 0.04 0.03 0.00 -0.04 1.99 2.02 2nlwA4 GLU 56 HG2 0.06 0.07 -0.14 -0.04 2.34 2.28 2nlwA4 GLU 56 HG3 -0.01 -0.12 -0.53 -0.04 2.34 1.63 2nlwA4 ASP 57 H 0.02 0.22 0.08 -0.55 8.40 8.18 2nlwA4 ASP 57 HA 0.01 0.06 0.32 -0.75 4.63 4.26 2nlwA4 ASP 57 HB2 0.02 0.15 -0.24 -0.04 2.71 2.60 2nlwA4 ASP 57 HB3 0.01 0.02 0.21 -0.04 2.70 2.91 2nlwA4 GLY 58 H 0.01 0.02 -0.40 -0.55 8.43 7.51 2nlwA4 GLY 58 HA2 0.01 -0.03 0.25 -0.51 4.01 3.72 2nlwA4 GLY 58 HA3 0.01 0.16 0.55 -0.51 4.01 4.21 2nlwA4 LYS 59 H 0.01 0.41 -0.44 -0.55 8.42 7.84 2nlwA4 LYS 59 HA 0.00 0.16 0.93 -0.75 4.32 4.66 2nlwA4 LYS 59 HB2 0.01 -0.06 0.14 -0.04 1.87 1.92 2nlwA4 LYS 59 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 2nlwA4 LYS 59 HG2 0.01 0.34 0.09 -0.04 1.46 1.85 2nlwA4 LYS 59 HG3 0.01 0.06 -0.26 -0.04 1.46 1.23 2nlwA4 LYS 59 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 2nlwA4 LYS 59 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 2nlwA4 LYS 59 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2nlwA4 LYS 59 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2nlwA4 THR 60 H 0.00 0.12 0.17 -0.55 8.28 8.02 2nlwA4 THR 60 HA -0.02 0.00 0.40 -0.75 4.39 4.02 2nlwA4 THR 60 HB -0.01 -0.13 0.09 -0.04 4.32 4.24 2nlwA4 THR 60 HG23 0.01 0.01 0.11 -0.04 1.22 1.30 2nlwA4 LYS 61 H -0.06 0.13 0.24 -0.55 8.42 8.17 2nlwA4 LYS 61 HA -0.14 0.04 0.47 -0.75 4.32 3.93 2nlwA4 LYS 61 HB2 -0.52 -0.01 0.18 -0.04 1.87 1.48 2nlwA4 LYS 61 HB3 -0.20 0.16 0.02 -0.04 1.79 1.74 2nlwA4 LYS 61 HG2 -0.08 -0.18 0.11 -0.04 1.46 1.27 2nlwA4 LYS 61 HG3 -0.13 -0.11 -0.31 -0.04 1.46 0.87 2nlwA4 LYS 61 HD2 -0.12 0.11 0.07 -0.04 1.69 1.70 2nlwA4 LYS 61 HD3 -0.06 0.60 0.15 -0.04 1.68 2.33 2nlwA4 LYS 61 HE2 -0.10 -0.04 -0.09 -0.04 2.99 2.72 2nlwA4 LYS 61 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2nlwA4 GLY 62 H -0.23 0.16 0.14 -0.55 8.43 7.96 2nlwA4 GLY 62 HA2 0.01 0.18 0.89 -0.51 4.01 4.59 2nlwA4 GLY 62 HA3 0.08 0.04 0.38 -0.51 4.01 4.00 2nlwA4 TYR 63 H -0.29 0.23 0.08 -0.55 8.29 7.76 2nlwA4 TYR 63 HA -0.06 0.31 0.57 -0.75 4.56 4.62 2nlwA4 TYR 63 HB2 -0.23 0.09 0.21 -0.04 3.06 3.09 2nlwA4 TYR 63 HB3 -0.07 0.09 -0.02 -0.04 2.98 2.94 2nlwA4 TYR 63 HD2 -0.13 0.04 -0.24 -0.04 7.15 6.77 2nlwA4 TYR 63 HE2 0.21 0.01 -0.05 -0.04 6.85 6.97 2nlwA4 ILE 64 H -0.08 0.37 0.33 -0.55 8.25 8.32 2nlwA4 ILE 64 HA 0.03 0.17 0.70 -0.75 4.18 4.33 2nlwA4 ILE 64 HB 0.15 0.04 0.14 -0.04 1.89 2.18 2nlwA4 ILE 64 HG12 -0.09 -0.05 -0.15 -0.04 1.49 1.16 2nlwA4 ILE 64 HG13 -0.12 0.00 -0.36 -0.04 1.21 0.69 2nlwA4 ILE 64 HG23 -0.16 -0.02 -0.10 -0.04 0.93 0.61 2nlwA4 ILE 64 HD13 -0.60 0.01 -0.15 -0.04 0.88 0.09 2nlwA4 PHE 65 H 0.34 0.60 0.35 -0.55 8.34 9.07 2nlwA4 PHE 65 HA 0.17 0.46 1.04 -0.75 4.62 5.54 2nlwA4 PHE 65 HB2 0.26 -0.05 0.15 -0.04 3.15 3.47 2nlwA4 PHE 65 HB3 0.20 0.00 0.05 -0.04 3.06 3.27 2nlwA4 PHE 65 HD2 0.23 0.06 -0.03 -0.04 7.28 7.50 2nlwA4 PHE 65 HE2 0.27 -0.02 -0.07 -0.04 7.38 7.52 2nlwA4 PHE 65 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 2nlwA4 LEU 66 H 0.29 0.42 0.33 -0.55 8.37 8.87 2nlwA4 LEU 66 HA 0.03 0.17 1.01 -0.75 4.35 4.81 2nlwA4 LEU 66 HB2 0.27 -0.08 0.08 -0.04 1.64 1.87 2nlwA4 LEU 66 HB3 -0.11 0.05 -0.07 -0.04 1.64 1.47 2nlwA4 LEU 66 HG 0.32 0.04 -0.12 -0.04 1.64 1.84 2nlwA4 LEU 66 HD13 -0.24 0.02 -0.10 -0.04 0.93 0.57 2nlwA4 LEU 66 HD23 -0.15 -0.03 -0.39 -0.04 0.89 0.27 2nlwA4 GLU 67 H -0.10 0.74 0.39 -0.55 8.60 9.08 2nlwA4 GLU 67 HA 0.20 0.61 1.13 -0.75 4.29 5.48 2nlwA4 GLU 67 HB2 0.06 -0.12 0.19 -0.04 2.09 2.18 2nlwA4 GLU 67 HB3 0.10 0.04 0.11 -0.04 1.99 2.20 2nlwA4 GLU 67 HG2 0.18 0.11 0.01 -0.04 2.34 2.60 2nlwA4 GLU 67 HG3 0.27 -0.08 -0.29 -0.04 2.34 2.20 2nlwA4 TYR 68 H 0.25 0.38 0.30 -0.55 8.29 8.67 2nlwA4 TYR 68 HA -0.14 0.17 1.08 -0.75 4.56 4.91 2nlwA4 TYR 68 HB2 -1.98 -0.03 0.02 -0.04 3.06 1.03 2nlwA4 TYR 68 HB3 -0.45 -0.08 0.20 -0.04 2.98 2.60 2nlwA4 TYR 68 HD2 0.00 -0.01 -0.41 -0.04 7.15 6.69 2nlwA4 TYR 68 HE2 0.14 0.13 -0.30 -0.04 6.85 6.78 2nlwA4 ALA 69 H -0.00 0.28 0.23 -0.55 8.40 8.36 2nlwA4 ALA 69 HA 0.11 0.20 0.85 -0.75 4.34 4.74 2nlwA4 ALA 69 HB3 0.04 0.02 0.11 -0.04 1.41 1.53 2nlwA4 SER 70 H -0.19 -0.04 -0.01 -0.55 8.46 7.67 2nlwA4 SER 70 HA 0.05 0.16 0.39 -0.75 4.49 4.34 2nlwA4 SER 70 HB2 -0.23 -0.08 0.09 -0.04 3.95 3.69 2nlwA4 SER 70 HB3 0.01 0.21 0.18 -0.04 3.93 4.29 2nlwA4 PRO 71 HA 0.05 0.06 0.25 -0.51 4.44 4.30 2nlwA4 PRO 71 HB2 0.03 0.08 -0.04 -0.04 2.28 2.31 2nlwA4 PRO 71 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 2nlwA4 PRO 71 HG2 0.04 0.10 0.01 -0.04 2.03 2.14 2nlwA4 PRO 71 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 2nlwA4 PRO 71 HD2 0.04 0.03 0.25 -0.04 3.68 3.97 2nlwA4 PRO 71 HD3 0.04 0.15 0.17 -0.04 3.65 3.98 2nlwA4 ALA 72 H 0.15 0.73 0.32 -0.55 8.40 9.05 2nlwA4 ALA 72 HA -0.16 -0.10 0.44 -0.75 4.34 3.76 2nlwA4 ALA 72 HB3 -0.03 0.06 0.31 -0.04 1.41 1.71 2nlwA4 HIS 73 H -0.41 0.17 0.08 -0.55 8.41 7.70 2nlwA4 HIS 73 HA -0.08 0.24 0.45 -0.75 4.63 4.48 2nlwA4 HIS 73 HB2 -0.52 0.10 -0.08 -0.04 3.26 2.72 2nlwA4 HIS 73 HB3 -0.17 0.04 -0.04 -0.04 3.20 2.99 2nlwA4 HIS 73 HD2 -0.00 0.04 -0.17 -0.04 6.97 6.79 2nlwA4 HIS 73 HE1 0.10 0.11 -0.18 -0.04 7.75 7.73 2nlwA4 ALA 74 H -0.63 0.18 0.07 -0.55 8.40 7.47 2nlwA4 ALA 74 HA -0.08 0.14 0.56 -0.75 4.34 4.20 2nlwA4 ALA 74 HB3 -0.06 0.03 0.05 -0.04 1.41 1.38 2nlwA4 VAL 75 H -0.14 -0.01 -0.29 -0.55 8.24 7.25 2nlwA4 VAL 75 HA -0.04 0.09 0.39 -0.75 4.13 3.82 2nlwA4 VAL 75 HB -0.05 0.28 0.02 -0.04 2.12 2.34 2nlwA4 VAL 75 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 2nlwA4 VAL 75 HG23 -0.05 -0.02 0.03 -0.04 0.95 0.86 2nlwA4 ASP 76 H -0.04 0.17 -0.48 -0.55 8.40 7.50 2nlwA4 ASP 76 HA 0.01 0.04 0.19 -0.75 4.63 4.12 2nlwA4 ASP 76 HB2 0.02 0.21 0.16 -0.04 2.71 3.05 2nlwA4 ASP 76 HB3 0.07 0.07 0.08 -0.04 2.70 2.88 2nlwA4 ALA 77 H -0.06 0.47 -0.31 -0.55 8.40 7.95 2nlwA4 ALA 77 HA -0.02 0.04 0.43 -0.75 4.34 4.04 2nlwA4 ALA 77 HB3 -0.42 0.02 0.10 -0.04 1.41 1.06 2nlwA4 VAL 78 H -0.06 0.49 -0.16 -0.55 8.24 7.97 2nlwA4 VAL 78 HA -0.02 -0.01 0.23 -0.75 4.13 3.57 2nlwA4 VAL 78 HB -0.03 0.12 0.11 -0.04 2.12 2.28 2nlwA4 VAL 78 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.79 2nlwA4 VAL 78 HG23 -0.04 0.02 -0.01 -0.04 0.95 0.88 2nlwA4 LYS 79 H -0.01 0.50 -0.27 -0.55 8.42 8.08 2nlwA4 LYS 79 HA -0.00 -0.04 0.34 -0.75 4.32 3.87 2nlwA4 LYS 79 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.80 2nlwA4 LYS 79 HB3 0.01 0.14 0.13 -0.04 1.79 2.02 2nlwA4 LYS 79 HG2 0.00 0.04 -0.25 -0.04 1.46 1.22 2nlwA4 LYS 79 HG3 -0.00 -0.07 -0.01 -0.04 1.46 1.34 2nlwA4 LYS 79 HD2 0.00 -0.05 -0.09 -0.04 1.69 1.51 2nlwA4 LYS 79 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 2nlwA4 LYS 79 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2nlwA4 LYS 79 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2nlwA4 ASN 80 H 0.02 0.29 -0.52 -0.55 8.53 7.79 2nlwA4 ASN 80 HA -0.00 0.03 0.55 -0.75 4.76 4.58 2nlwA4 ASN 80 HB2 0.12 0.09 0.23 -0.04 2.88 3.28 2nlwA4 ASN 80 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 2nlwA4 ASN 80 HD21 0.08 0.63 0.06 -0.04 7.03 7.76 2nlwA4 ASN 80 HD22 0.01 -0.11 -0.04 -0.04 7.74 7.55 2nlwA4 ALA 81 H 0.02 0.44 0.06 -0.55 8.40 8.37 2nlwA4 ALA 81 HA 0.03 0.15 0.87 -0.75 4.34 4.64 2nlwA4 ALA 81 HB3 -0.03 -0.00 -0.14 -0.04 1.41 1.20 2nlwA4 ASP 82 H 0.06 0.24 0.11 -0.55 8.40 8.25 2nlwA4 ASP 82 HA 0.15 0.12 1.01 -0.75 4.63 5.15 2nlwA4 ASP 82 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2nlwA4 ASP 82 HB3 0.03 0.05 0.17 -0.04 2.70 2.91 2nlwA4 GLY 83 H 0.14 0.30 0.35 -0.55 8.43 8.67 2nlwA4 GLY 83 HA2 0.01 0.02 -0.11 -0.51 4.01 3.42 2nlwA4 GLY 83 HA3 0.04 0.07 0.40 -0.51 4.01 4.00 2nlwA4 TYR 84 H 0.20 0.31 -0.05 -0.55 8.29 8.20 2nlwA4 TYR 84 HA 0.03 0.20 0.86 -0.75 4.56 4.91 2nlwA4 TYR 84 HB2 0.08 0.02 -0.05 -0.04 3.06 3.08 2nlwA4 TYR 84 HB3 0.07 0.04 -0.12 -0.04 2.98 2.93 2nlwA4 TYR 84 HD2 0.15 0.07 -0.06 -0.04 7.15 7.26 2nlwA4 TYR 84 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 2nlwA4 LYS 85 H 0.08 0.21 0.14 -0.55 8.42 8.30 2nlwA4 LYS 85 HA -0.16 0.30 1.05 -0.75 4.32 4.75 2nlwA4 LYS 85 HB2 -0.06 -0.01 -0.20 -0.04 1.87 1.56 2nlwA4 LYS 85 HB3 -0.07 0.00 -0.12 -0.04 1.79 1.56 2nlwA4 LYS 85 HG2 0.01 -0.01 0.08 -0.04 1.46 1.51 2nlwA4 LYS 85 HG3 -0.02 -0.03 -0.08 -0.04 1.46 1.30 2nlwA4 LYS 85 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2nlwA4 LYS 85 HD3 0.04 -0.01 0.17 -0.04 1.68 1.84 2nlwA4 LYS 85 HE2 0.02 0.05 0.04 -0.04 2.99 3.07 2nlwA4 LYS 85 HE3 0.03 -0.03 0.04 -0.04 2.99 2.98 2nlwA4 LEU 86 H -0.11 0.78 0.32 -0.55 8.37 8.82 2nlwA4 LEU 86 HA 0.09 0.14 0.82 -0.75 4.35 4.65 2nlwA4 LEU 86 HB2 0.15 -0.10 0.25 -0.04 1.64 1.89 2nlwA4 LEU 86 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 2nlwA4 LEU 86 HG 0.11 0.08 -0.00 -0.04 1.64 1.79 2nlwA4 LEU 86 HD13 0.25 -0.02 -0.00 -0.04 0.93 1.11 2nlwA4 LEU 86 HD23 0.27 0.01 -0.11 -0.04 0.89 1.02 2nlwA4 ASP 87 H 0.01 0.32 0.24 -0.55 8.40 8.43 2nlwA4 ASP 87 HA -0.04 0.18 0.46 -0.75 4.63 4.48 2nlwA4 ASP 87 HB2 0.06 0.11 -0.41 -0.04 2.71 2.43 2nlwA4 ASP 87 HB3 0.07 -0.05 -0.10 -0.04 2.70 2.58 2nlwA4 LYS 88 H -0.10 0.15 0.08 -0.55 8.42 8.00 2nlwA4 LYS 88 HA -0.16 0.07 0.36 -0.75 4.32 3.84 2nlwA4 LYS 88 HB2 -0.48 -0.03 -0.13 -0.04 1.87 1.20 2nlwA4 LYS 88 HB3 -0.40 -0.02 0.19 -0.04 1.79 1.51 2nlwA4 LYS 88 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2nlwA4 LYS 88 HG3 -0.08 0.05 0.05 -0.04 1.46 1.43 2nlwA4 LYS 88 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 2nlwA4 LYS 88 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2nlwA4 LYS 88 HE2 -0.04 0.03 0.04 -0.04 2.99 2.98 2nlwA4 LYS 88 HE3 -0.07 -0.03 0.12 -0.04 2.99 2.98 2nlwA4 GLN 89 H -0.81 0.08 0.24 -0.55 8.47 7.44 2nlwA4 GLN 89 HA -0.18 0.21 0.73 -0.75 4.36 4.36 2nlwA4 GLN 89 HB2 -0.10 0.03 0.12 -0.04 2.15 2.15 2nlwA4 GLN 89 HB3 -0.13 -0.03 -0.05 -0.04 2.02 1.76 2nlwA4 GLN 89 HG2 -0.22 -0.14 0.03 -0.04 2.40 2.03 2nlwA4 GLN 89 HG3 -0.03 0.16 -0.27 -0.04 2.39 2.22 2nlwA4 GLN 89 HE21 0.08 0.27 -0.07 -0.04 6.97 7.20 2nlwA4 GLN 89 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 2nlwA4 HIS 90 H -0.59 0.54 0.08 -0.55 8.41 7.89 2nlwA4 HIS 90 HA -0.36 0.29 0.28 -0.75 4.63 4.08 2nlwA4 HIS 90 HB2 -0.25 -0.21 0.32 -0.04 3.26 3.09 2nlwA4 HIS 90 HB3 -0.42 0.04 0.03 -0.04 3.20 2.81 2nlwA4 HIS 90 HD2 -0.04 -0.04 -0.06 -0.04 6.97 6.79 2nlwA4 HIS 90 HE1 -0.03 -0.11 0.09 -0.04 7.75 7.66 2nlwA4 THR 91 H -0.34 0.62 0.30 -0.55 8.28 8.32 2nlwA4 THR 91 HA -0.39 0.26 0.63 -0.75 4.39 4.14 2nlwA4 THR 91 HB -0.14 -0.00 0.03 -0.04 4.32 4.16 2nlwA4 THR 91 HG23 -0.09 -0.05 -0.48 -0.04 1.22 0.57 2nlwA4 PHE 92 H -0.62 0.61 0.09 -0.55 8.34 7.87 2nlwA4 PHE 92 HA -0.11 0.42 0.58 -0.75 4.62 4.76 2nlwA4 PHE 92 HB2 -1.08 -0.03 0.21 -0.04 3.15 2.21 2nlwA4 PHE 92 HB3 -0.11 -0.04 0.03 -0.04 3.06 2.90 2nlwA4 PHE 92 HD2 -0.69 0.06 -0.11 -0.04 7.28 6.51 2nlwA4 PHE 92 HE2 -0.01 -0.06 -0.07 -0.04 7.38 7.20 2nlwA4 PHE 92 HZ 0.01 -0.06 -0.03 -0.04 7.32 7.20 2nlwA4 ARG 93 H 0.02 0.50 0.46 -0.55 8.46 8.88 2nlwA4 ARG 93 HA 0.05 -0.07 1.08 -0.75 4.34 4.64 2nlwA4 ARG 93 HB2 -0.00 -0.03 0.15 -0.04 1.90 1.98 2nlwA4 ARG 93 HB3 0.00 0.06 0.02 -0.04 1.80 1.84 2nlwA4 ARG 93 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.62 2nlwA4 ARG 93 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2nlwA4 ARG 93 HD2 -0.05 -0.03 -0.13 -0.04 3.22 2.98 2nlwA4 ARG 93 HD3 -0.05 0.21 -0.07 -0.04 3.22 3.27 2nlwA4 VAL 94 H 0.04 0.12 0.25 -0.55 8.24 8.10 2nlwA4 VAL 94 HA 0.03 0.35 0.93 -0.75 4.13 4.69 2nlwA4 VAL 94 HB -0.00 -0.01 0.03 -0.04 2.12 2.10 2nlwA4 VAL 94 HG13 0.10 -0.00 -0.03 -0.04 0.97 0.99 2nlwA4 VAL 94 HG23 -0.00 -0.01 -0.00 -0.04 0.95 0.89 2nlwA4 ASN 95 H -0.03 0.61 0.36 -0.55 8.53 8.93 2nlwA4 ASN 95 HA -0.07 0.06 0.25 -0.75 4.76 4.25 2nlwA4 ASN 95 HB2 -0.08 0.03 0.20 -0.04 2.88 2.99 2nlwA4 ASN 95 HB3 -0.06 -0.02 -0.14 -0.04 2.79 2.53 2nlwA4 ASN 95 HD21 -0.12 -0.04 -0.05 -0.04 7.03 6.78 2nlwA4 ASN 95 HD22 -0.07 -0.01 0.01 -0.04 7.74 7.64 2nlwA4 LEU 96 H -0.07 0.14 0.07 -0.55 8.37 7.96 2nlwA4 LEU 96 HA -0.06 0.31 1.00 -0.75 4.35 4.86 2nlwA4 LEU 96 HB2 0.00 0.11 -0.20 -0.04 1.64 1.51 2nlwA4 LEU 96 HB3 0.10 -0.27 -0.01 -0.04 1.64 1.41 2nlwA4 LEU 96 HG 0.07 0.13 0.22 -0.04 1.64 2.02 2nlwA4 LEU 96 HD13 -0.01 -0.03 -0.20 -0.04 0.93 0.65 2nlwA4 LEU 96 HD23 0.09 -0.02 0.06 -0.04 0.89 0.98 2nlwA4 PHE 97 H 0.23 0.22 0.12 -0.55 8.34 8.35 2nlwA4 PHE 97 HA 0.06 0.20 0.82 -0.75 4.62 4.95 2nlwA4 PHE 97 HB2 0.05 -0.02 0.19 -0.04 3.15 3.33 2nlwA4 PHE 97 HB3 0.05 0.02 0.07 -0.04 3.06 3.15 2nlwA4 PHE 97 HD2 0.07 0.03 0.04 -0.04 7.28 7.38 2nlwA4 PHE 97 HE2 0.12 0.01 -0.06 -0.04 7.38 7.41 2nlwA4 PHE 97 HZ 0.08 0.00 -0.05 -0.04 7.32 7.31 2nlwA4 THR 98 H 0.21 0.15 0.01 -0.55 8.28 8.10 2nlwA4 THR 98 HA 0.14 0.19 0.75 -0.75 4.39 4.72 2nlwA4 THR 98 HB 0.08 0.01 0.07 -0.04 4.32 4.44 2nlwA4 THR 98 HG23 0.08 0.01 -0.29 -0.04 1.22 0.99 2nlwA4 ASP 99 H 0.12 0.43 -0.51 -0.55 8.40 7.89 2nlwA4 ASP 99 HA -0.06 0.09 0.61 -0.75 4.63 4.52 2nlwA4 ASP 99 HB2 -0.05 0.22 -0.02 -0.04 2.71 2.81 2nlwA4 ASP 99 HB3 -0.15 0.06 -0.01 -0.04 2.70 2.56 2nlwA4 PHE 100 H 0.24 0.06 -0.13 -0.55 8.34 7.96 2nlwA4 PHE 100 HA 0.02 0.14 0.87 -0.75 4.62 4.90 2nlwA4 PHE 100 HB2 0.03 -0.08 0.23 -0.04 3.15 3.30 2nlwA4 PHE 100 HB3 0.03 0.12 0.19 -0.04 3.06 3.36 2nlwA4 PHE 100 HD2 0.01 -0.08 -0.03 -0.04 7.28 7.14 2nlwA4 PHE 100 HE2 0.00 -0.03 -0.12 -0.04 7.38 7.19 2nlwA4 PHE 100 HZ 0.00 -0.05 -0.19 -0.04 7.32 7.04 2nlwA4 ASP 101 H 0.02 0.37 -0.04 -0.55 8.40 8.21 2nlwA4 ASP 101 HA 0.11 0.09 0.46 -0.75 4.63 4.54 2nlwA4 ASP 101 HB2 0.07 -0.02 0.02 -0.04 2.71 2.74 2nlwA4 ASP 101 HB3 0.03 0.04 -0.00 -0.04 2.70 2.72 2nlwA4 LYS 102 H 0.11 0.01 -0.13 -0.55 8.42 7.85 2nlwA4 LYS 102 HA -0.01 0.09 0.66 -0.75 4.32 4.31 2nlwA4 LYS 102 HB2 -0.02 0.04 -0.02 -0.04 1.87 1.83 2nlwA4 LYS 102 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 2nlwA4 LYS 102 HG2 0.26 -0.04 0.03 -0.04 1.46 1.66 2nlwA4 LYS 102 HG3 0.14 0.06 -0.08 -0.04 1.46 1.54 2nlwA4 LYS 102 HD2 0.03 0.04 0.01 -0.04 1.69 1.74 2nlwA4 LYS 102 HD3 0.04 -0.13 0.10 -0.04 1.68 1.65 2nlwA4 LYS 102 HE2 -0.02 -0.05 0.03 -0.04 2.99 2.91 2nlwA4 LYS 102 HE3 0.11 0.05 -0.04 -0.04 2.99 3.07 2nlwA4 TYR 103 H -0.39 0.15 0.16 -0.55 8.29 7.66 2nlwA4 TYR 103 HA 0.04 0.27 0.81 -0.75 4.56 4.93 2nlwA4 TYR 103 HB2 0.02 -0.07 -0.02 -0.04 3.06 2.95 2nlwA4 TYR 103 HB3 0.03 0.16 -0.14 -0.04 2.98 2.98 2nlwA4 TYR 103 HD2 0.02 0.29 -0.17 -0.04 7.15 7.25 2nlwA4 TYR 103 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 2nlwA4 MET 104 H 0.18 0.19 -0.19 -0.55 8.47 8.10 2nlwA4 MET 104 HA 0.02 0.01 0.35 -0.75 4.52 4.15 2nlwA4 MET 104 HB2 0.05 0.04 0.00 -0.04 2.15 2.20 2nlwA4 MET 104 HB3 0.09 0.01 0.11 -0.04 2.03 2.20 2nlwA4 MET 104 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.60 2nlwA4 MET 104 HG3 0.04 0.02 -0.16 -0.04 2.56 2.42 2nlwA4 MET 104 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2nlwA4 THR 105 H -0.04 0.14 0.20 -0.55 8.28 8.04 2nlwA4 THR 105 HA 0.03 0.15 0.31 -0.75 4.39 4.12 2nlwA4 THR 105 HB -0.06 -0.02 0.11 -0.04 4.32 4.32 2nlwA4 THR 105 HG23 -0.05 -0.00 0.04 -0.04 1.22 1.16