============================================================================= 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 6.513 4.440 -10.263 -99.200 -91.000 PHE 42 1.000 1.709 -2.076 -4.656 -99.200 -91.000 PHE 45 1.000 -3.584 -4.739 -8.329 -99.200 -91.000 PHE 52 1.000 1.007 7.367 4.033 -99.200 -91.000 TYR 53 0.840 7.228 3.605 -0.743 -99.200 -91.000 TYR 63 0.840 5.608 -3.301 8.402 -99.200 -91.000 PHE 65 1.000 0.994 -0.326 6.485 -99.200 -91.000 TYR 68 0.840 -3.615 3.126 -4.432 -99.200 -91.000 HIS 73 0.900 -8.091 1.791 -3.660 -99.200 -91.000 TYR 84 0.840 -1.123 -12.779 -7.433 -99.200 -91.000 HIS 90 0.900 11.950 -10.852 -4.826 -99.200 -91.000 PHE 92 1.000 4.863 -8.081 -4.122 -99.200 -91.000 PHE 97 1.000 -4.012 1.175 7.933 -99.200 -91.000 PHE 100 1.000 -3.863 -8.637 10.821 -99.200 -91.000 TYR 103 0.840 1.221 -5.315 21.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlwA12 GLY 1 HA2 0.01 -0.11 0.23 -0.51 4.01 3.64 2nlwA12 GLY 1 HA3 0.01 -0.00 0.15 -0.51 4.01 3.65 2nlwA12 ASP 2 H 0.01 0.08 0.11 -0.55 8.40 8.05 2nlwA12 ASP 2 HA 0.01 0.15 0.69 -0.75 4.63 4.72 2nlwA12 ASP 2 HB2 0.02 0.03 0.11 -0.04 2.71 2.83 2nlwA12 ASP 2 HB3 0.02 -0.29 0.15 -0.04 2.70 2.54 2nlwA12 VAL 3 H 0.01 0.05 0.24 -0.55 8.24 7.99 2nlwA12 VAL 3 HA 0.01 0.34 1.00 -0.75 4.13 4.73 2nlwA12 VAL 3 HB 0.01 0.04 0.10 -0.04 2.12 2.22 2nlwA12 VAL 3 HG13 0.01 0.03 -0.06 -0.04 0.97 0.90 2nlwA12 VAL 3 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2nlwA12 LEU 4 H 0.02 -0.17 0.16 -0.55 8.37 7.83 2nlwA12 LEU 4 HA 0.02 0.31 0.84 -0.75 4.35 4.76 2nlwA12 LEU 4 HB2 0.02 -0.10 0.11 -0.04 1.64 1.63 2nlwA12 LEU 4 HB3 0.02 0.09 -0.01 -0.04 1.64 1.70 2nlwA12 LEU 4 HG 0.01 -0.10 -0.04 -0.04 1.64 1.47 2nlwA12 LEU 4 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2nlwA12 LEU 4 HD23 0.01 0.05 -0.08 -0.04 0.89 0.82 2nlwA12 LYS 5 H 0.02 -0.07 0.07 -0.55 8.42 7.89 2nlwA12 LYS 5 HA 0.04 0.17 0.48 -0.75 4.32 4.26 2nlwA12 LYS 5 HB2 0.03 -0.11 0.10 -0.04 1.87 1.85 2nlwA12 LYS 5 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 2nlwA12 LYS 5 HG2 0.04 0.08 0.02 -0.04 1.46 1.56 2nlwA12 LYS 5 HG3 0.03 -0.07 0.02 -0.04 1.46 1.40 2nlwA12 LYS 5 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 2nlwA12 LYS 5 HD3 0.02 -0.08 0.05 -0.04 1.68 1.64 2nlwA12 LYS 5 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2nlwA12 LYS 5 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2nlwA12 ASP 6 H 0.02 -0.10 -0.40 -0.55 8.40 7.37 2nlwA12 ASP 6 HA 0.02 0.10 0.66 -0.75 4.63 4.66 2nlwA12 ASP 6 HB2 0.02 -0.13 0.05 -0.04 2.71 2.61 2nlwA12 ASP 6 HB3 0.02 0.34 0.04 -0.04 2.70 3.05 2nlwA12 ARG 7 H 0.02 0.24 0.12 -0.55 8.46 8.29 2nlwA12 ARG 7 HA 0.02 0.22 0.77 -0.75 4.34 4.59 2nlwA12 ARG 7 HB2 0.03 0.03 -0.17 -0.04 1.90 1.75 2nlwA12 ARG 7 HB3 0.02 0.01 -0.27 -0.04 1.80 1.52 2nlwA12 ARG 7 HG2 0.02 0.11 -0.45 -0.04 1.67 1.31 2nlwA12 ARG 7 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.55 2nlwA12 ARG 7 HD2 0.01 0.03 0.12 -0.04 3.22 3.34 2nlwA12 ARG 7 HD3 0.01 -0.07 0.04 -0.04 3.22 3.17 2nlwA12 PRO 8 HA 0.01 0.07 0.78 -0.51 4.44 4.80 2nlwA12 PRO 8 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2nlwA12 PRO 8 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2nlwA12 PRO 8 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2nlwA12 PRO 8 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 2nlwA12 PRO 8 HD2 0.01 0.15 0.23 -0.04 3.68 4.04 2nlwA12 PRO 8 HD3 0.01 0.13 0.02 -0.04 3.65 3.77 2nlwA12 GLN 9 H 0.01 0.12 0.12 -0.55 8.47 8.18 2nlwA12 GLN 9 HA 0.01 0.34 0.95 -0.75 4.36 4.91 2nlwA12 GLN 9 HB2 0.02 0.14 -0.03 -0.04 2.15 2.24 2nlwA12 GLN 9 HB3 0.01 -0.09 0.06 -0.04 2.02 1.95 2nlwA12 GLN 9 HG2 0.01 0.04 -0.16 -0.04 2.40 2.25 2nlwA12 GLN 9 HG3 0.00 -0.19 -0.10 -0.04 2.39 2.06 2nlwA12 GLN 9 HE21 0.01 -0.00 -0.16 -0.04 6.97 6.78 2nlwA12 GLN 9 HE22 0.02 0.07 0.02 -0.04 7.69 7.75 2nlwA12 GLU 10 H 0.01 0.24 0.05 -0.55 8.60 8.36 2nlwA12 GLU 10 HA 0.02 0.11 0.13 -0.75 4.29 3.80 2nlwA12 GLU 10 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2nlwA12 GLU 10 HB3 0.02 -0.05 0.15 -0.04 1.99 2.08 2nlwA12 GLU 10 HG2 0.01 0.05 0.07 -0.04 2.34 2.44 2nlwA12 GLU 10 HG3 0.01 0.02 0.03 -0.04 2.34 2.37 2nlwA12 ALA 11 H 0.00 0.21 -0.99 -0.55 8.40 7.08 2nlwA12 ALA 11 HA 0.01 0.09 0.67 -0.75 4.34 4.36 2nlwA12 ALA 11 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.35 2nlwA12 ASP 12 H 0.03 0.31 0.22 -0.55 8.40 8.42 2nlwA12 ASP 12 HA 0.02 0.18 0.92 -0.75 4.63 4.99 2nlwA12 ASP 12 HB2 0.03 0.08 -0.15 -0.04 2.71 2.62 2nlwA12 ASP 12 HB3 0.04 -0.02 0.15 -0.04 2.70 2.83 2nlwA12 GLY 13 H 0.02 0.25 0.02 -0.55 8.43 8.17 2nlwA12 GLY 13 HA2 0.02 0.06 0.39 -0.51 4.01 3.98 2nlwA12 GLY 13 HA3 0.03 0.13 0.54 -0.51 4.01 4.21 2nlwA12 ILE 14 H 0.05 0.43 -0.58 -0.55 8.25 7.60 2nlwA12 ILE 14 HA 0.04 0.19 1.02 -0.75 4.18 4.68 2nlwA12 ILE 14 HB 0.13 0.09 -0.09 -0.04 1.89 1.99 2nlwA12 ILE 14 HG12 0.10 0.09 -0.04 -0.04 1.49 1.60 2nlwA12 ILE 14 HG13 0.01 -0.18 -0.17 -0.04 1.21 0.83 2nlwA12 ILE 14 HG23 0.21 0.04 0.11 -0.04 0.93 1.25 2nlwA12 ILE 14 HD13 0.04 0.01 0.08 -0.04 0.88 0.97 2nlwA12 ASP 15 H -0.00 0.23 0.15 -0.55 8.40 8.23 2nlwA12 ASP 15 HA -0.11 0.23 0.82 -0.75 4.63 4.83 2nlwA12 ASP 15 HB2 -0.06 0.11 0.01 -0.04 2.71 2.73 2nlwA12 ASP 15 HB3 -0.05 0.11 0.10 -0.04 2.70 2.82 2nlwA12 SER 16 H -0.01 0.06 0.13 -0.55 8.46 8.09 2nlwA12 SER 16 HA 0.37 0.06 0.30 -0.75 4.49 4.46 2nlwA12 SER 16 HB2 0.04 0.00 0.15 -0.04 3.95 4.11 2nlwA12 SER 16 HB3 0.14 0.34 0.32 -0.04 3.93 4.69 2nlwA12 VAL 17 H -0.08 0.05 -0.57 -0.55 8.24 7.09 2nlwA12 VAL 17 HA -0.18 0.53 1.23 -0.75 4.13 4.95 2nlwA12 VAL 17 HB -0.23 -0.09 -0.01 -0.04 2.12 1.75 2nlwA12 VAL 17 HG13 -0.53 0.03 -0.15 -0.04 0.97 0.27 2nlwA12 VAL 17 HG23 -0.45 -0.02 -0.14 -0.04 0.95 0.30 2nlwA12 ILE 18 H -0.25 0.67 0.38 -0.55 8.25 8.50 2nlwA12 ILE 18 HA -0.20 0.14 0.82 -0.75 4.18 4.19 2nlwA12 ILE 18 HB -0.45 -0.11 0.05 -0.04 1.89 1.34 2nlwA12 ILE 18 HG12 -0.72 0.02 -0.07 -0.04 1.49 0.68 2nlwA12 ILE 18 HG13 -0.64 0.03 -0.11 -0.04 1.21 0.45 2nlwA12 ILE 18 HG23 -0.58 0.02 -0.15 -0.04 0.93 0.18 2nlwA12 ILE 18 HD13 -0.16 0.02 -0.19 -0.04 0.88 0.52 2nlwA12 VAL 19 H -0.14 0.22 0.12 -0.55 8.24 7.89 2nlwA12 VAL 19 HA -0.16 0.33 1.01 -0.75 4.13 4.56 2nlwA12 VAL 19 HB 0.01 0.17 0.18 -0.04 2.12 2.44 2nlwA12 VAL 19 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2nlwA12 VAL 19 HG23 0.29 0.00 -0.39 -0.04 0.95 0.81 2nlwA12 VAL 20 H -0.14 0.36 0.23 -0.55 8.24 8.14 2nlwA12 VAL 20 HA 0.02 0.33 0.97 -0.75 4.13 4.71 2nlwA12 VAL 20 HB 0.28 0.09 -0.13 -0.04 2.12 2.32 2nlwA12 VAL 20 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.68 2nlwA12 VAL 20 HG23 0.10 -0.03 -0.09 -0.04 0.95 0.89 2nlwA12 ASP 21 H 0.06 0.81 0.33 -0.55 8.40 9.05 2nlwA12 ASP 21 HA 0.07 0.15 1.00 -0.75 4.63 5.09 2nlwA12 ASP 21 HB2 -0.03 -0.04 0.04 -0.04 2.71 2.64 2nlwA12 ASP 21 HB3 0.00 0.01 0.20 -0.04 2.70 2.87 2nlwA12 ASN 22 H 0.09 0.67 0.27 -0.55 8.53 9.02 2nlwA12 ASN 22 HA 0.06 -0.15 0.47 -0.75 4.76 4.38 2nlwA12 ASN 22 HB2 0.01 0.05 0.11 -0.04 2.88 3.02 2nlwA12 ASN 22 HB3 0.04 -0.06 0.15 -0.04 2.79 2.88 2nlwA12 ASN 22 HD21 -0.03 0.24 0.55 -0.04 7.03 7.74 2nlwA12 ASN 22 HD22 -0.03 -0.12 0.07 -0.04 7.74 7.62 2nlwA12 VAL 23 H 0.06 -0.04 -0.11 -0.55 8.24 7.61 2nlwA12 VAL 23 HA 0.10 0.14 0.46 -0.75 4.13 4.06 2nlwA12 VAL 23 HB 0.11 0.03 0.02 -0.04 2.12 2.25 2nlwA12 VAL 23 HG13 0.24 -0.01 -0.24 -0.04 0.97 0.91 2nlwA12 VAL 23 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 2nlwA12 PRO 24 HA 0.03 -0.06 0.41 -0.51 4.44 4.30 2nlwA12 PRO 24 HB2 -0.23 0.10 -0.07 -0.04 2.28 2.04 2nlwA12 PRO 24 HB3 -0.93 -0.03 0.10 -0.04 2.02 1.12 2nlwA12 PRO 24 HG2 -0.08 0.01 0.05 -0.04 2.03 1.97 2nlwA12 PRO 24 HG3 -0.16 0.04 0.05 -0.04 2.03 1.92 2nlwA12 PRO 24 HD2 0.23 0.07 0.15 -0.04 3.68 4.09 2nlwA12 PRO 24 HD3 -0.13 0.10 0.09 -0.04 3.65 3.67 2nlwA12 GLN 25 H 0.09 0.00 0.13 -0.55 8.47 8.15 2nlwA12 GLN 25 HA 0.01 0.16 0.43 -0.75 4.36 4.20 2nlwA12 GLN 25 HB2 0.02 0.02 0.10 -0.04 2.15 2.25 2nlwA12 GLN 25 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2nlwA12 GLN 25 HG2 0.02 0.03 -0.42 -0.04 2.40 1.99 2nlwA12 GLN 25 HG3 0.03 0.01 -0.05 -0.04 2.39 2.34 2nlwA12 GLN 25 HE21 0.04 0.02 -0.12 -0.04 6.97 6.86 2nlwA12 GLN 25 HE22 0.11 -0.02 -0.02 -0.04 7.69 7.72 2nlwA12 VAL 26 H -0.00 0.17 0.22 -0.55 8.24 8.07 2nlwA12 VAL 26 HA -0.02 0.21 0.94 -0.75 4.13 4.50 2nlwA12 VAL 26 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 2nlwA12 VAL 26 HG13 -0.02 0.08 -0.10 -0.04 0.97 0.88 2nlwA12 VAL 26 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.80 2nlwA12 GLY 27 H -0.01 0.14 0.14 -0.55 8.43 8.15 2nlwA12 GLY 27 HA2 0.00 0.24 0.84 -0.51 4.01 4.58 2nlwA12 GLY 27 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 2nlwA12 PRO 28 HA 0.00 0.01 0.42 -0.51 4.44 4.36 2nlwA12 PRO 28 HB2 0.00 0.06 0.04 -0.04 2.28 2.35 2nlwA12 PRO 28 HB3 0.00 0.06 0.14 -0.04 2.02 2.19 2nlwA12 PRO 28 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 2nlwA12 PRO 28 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 2nlwA12 PRO 28 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 2nlwA12 PRO 28 HD3 0.00 0.17 0.19 -0.04 3.65 3.98 2nlwA12 ASP 29 H 0.00 0.16 0.27 -0.55 8.40 8.28 2nlwA12 ASP 29 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 2nlwA12 ASP 29 HB2 0.00 0.23 -0.12 -0.04 2.71 2.78 2nlwA12 ASP 29 HB3 0.00 -0.00 0.23 -0.04 2.70 2.89 2nlwA12 ARG 30 H -0.01 0.43 -0.24 -0.55 8.46 8.09 2nlwA12 ARG 30 HA -0.01 0.25 0.98 -0.75 4.34 4.80 2nlwA12 ARG 30 HB2 -0.01 -0.13 0.07 -0.04 1.90 1.78 2nlwA12 ARG 30 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 2nlwA12 ARG 30 HG2 -0.01 0.06 -0.16 -0.04 1.67 1.52 2nlwA12 ARG 30 HG3 -0.01 0.13 -0.31 -0.04 1.67 1.45 2nlwA12 ARG 30 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 2nlwA12 ARG 30 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.17 2nlwA12 LEU 31 H -0.01 0.08 0.01 -0.55 8.37 7.90 2nlwA12 LEU 31 HA -0.05 0.15 0.45 -0.75 4.35 4.16 2nlwA12 LEU 31 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 2nlwA12 LEU 31 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 2nlwA12 LEU 31 HG 0.00 0.06 -0.04 -0.04 1.64 1.63 2nlwA12 LEU 31 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2nlwA12 LEU 31 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.81 2nlwA12 GLU 32 H -0.01 0.12 -0.37 -0.55 8.60 7.79 2nlwA12 GLU 32 HA 0.01 0.10 0.21 -0.75 4.29 3.87 2nlwA12 GLU 32 HB2 0.00 0.08 0.03 -0.04 2.09 2.16 2nlwA12 GLU 32 HB3 0.01 0.05 0.01 -0.04 1.99 2.03 2nlwA12 GLU 32 HG2 0.01 -0.10 0.01 -0.04 2.34 2.21 2nlwA12 GLU 32 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2nlwA12 LYS 33 H -0.02 0.20 -0.28 -0.55 8.42 7.77 2nlwA12 LYS 33 HA -0.02 0.17 0.68 -0.75 4.32 4.39 2nlwA12 LYS 33 HB2 -0.03 0.01 0.12 -0.04 1.87 1.92 2nlwA12 LYS 33 HB3 -0.02 0.02 0.06 -0.04 1.79 1.80 2nlwA12 LYS 33 HG2 -0.03 0.05 0.06 -0.04 1.46 1.50 2nlwA12 LYS 33 HG3 -0.05 0.02 -0.17 -0.04 1.46 1.23 2nlwA12 LYS 33 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 2nlwA12 LYS 33 HD3 -0.02 0.00 0.02 -0.04 1.68 1.65 2nlwA12 LYS 33 HE2 -0.02 0.00 0.00 -0.04 2.99 2.94 2nlwA12 LYS 33 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 2nlwA12 LEU 34 H -0.06 0.24 -0.46 -0.55 8.37 7.54 2nlwA12 LEU 34 HA -0.11 0.08 0.58 -0.75 4.35 4.14 2nlwA12 LEU 34 HB2 -0.09 0.07 0.09 -0.04 1.64 1.67 2nlwA12 LEU 34 HB3 -0.11 0.14 0.16 -0.04 1.64 1.80 2nlwA12 LEU 34 HG -0.12 -0.05 0.04 -0.04 1.64 1.47 2nlwA12 LEU 34 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.72 2nlwA12 LEU 34 HD23 -0.22 -0.01 -0.19 -0.04 0.89 0.43 2nlwA12 LYS 35 H -0.07 0.36 -0.32 -0.55 8.42 7.83 2nlwA12 LYS 35 HA -0.19 0.03 0.31 -0.75 4.32 3.72 2nlwA12 LYS 35 HB2 0.05 0.24 0.08 -0.04 1.87 2.20 2nlwA12 LYS 35 HB3 0.17 -0.04 0.05 -0.04 1.79 1.92 2nlwA12 LYS 35 HG2 0.08 -0.04 -0.00 -0.04 1.46 1.46 2nlwA12 LYS 35 HG3 -0.02 0.23 0.05 -0.04 1.46 1.68 2nlwA12 LYS 35 HD2 0.06 0.03 0.04 -0.04 1.69 1.79 2nlwA12 LYS 35 HD3 0.15 -0.01 -0.00 -0.04 1.68 1.78 2nlwA12 LYS 35 HE2 0.16 0.01 -0.05 -0.04 2.99 3.07 2nlwA12 LYS 35 HE3 0.06 -0.08 -0.18 -0.04 2.99 2.75 2nlwA12 ASN 36 H -0.08 0.22 -0.81 -0.55 8.53 7.30 2nlwA12 ASN 36 HA -0.14 0.09 0.37 -0.75 4.76 4.33 2nlwA12 ASN 36 HB2 -0.00 -0.00 0.08 -0.04 2.88 2.91 2nlwA12 ASN 36 HB3 -0.09 0.24 0.16 -0.04 2.79 3.06 2nlwA12 ASN 36 HD21 0.13 -0.00 0.00 -0.04 7.03 7.12 2nlwA12 ASN 36 HD22 0.08 0.00 -0.02 -0.04 7.74 7.76 2nlwA12 VAL 37 H -0.18 0.31 -0.13 -0.55 8.24 7.69 2nlwA12 VAL 37 HA -0.25 0.04 0.20 -0.75 4.13 3.37 2nlwA12 VAL 37 HB -0.14 0.05 0.14 -0.04 2.12 2.12 2nlwA12 VAL 37 HG13 -0.18 0.09 0.01 -0.04 0.97 0.85 2nlwA12 VAL 37 HG23 -0.15 -0.01 0.04 -0.04 0.95 0.79 2nlwA12 ILE 38 H -0.23 0.26 -0.62 -0.55 8.25 7.10 2nlwA12 ILE 38 HA -0.47 0.03 0.33 -0.75 4.18 3.32 2nlwA12 ILE 38 HB 0.10 0.16 0.06 -0.04 1.89 2.17 2nlwA12 ILE 38 HG12 -0.19 0.21 0.04 -0.04 1.49 1.51 2nlwA12 ILE 38 HG13 -0.27 -0.04 -0.03 -0.04 1.21 0.83 2nlwA12 ILE 38 HG23 0.48 -0.02 -0.15 -0.04 0.93 1.19 2nlwA12 ILE 38 HD13 -0.12 -0.03 -0.08 -0.04 0.88 0.60 2nlwA12 HIS 39 H -0.20 0.36 -0.10 -0.55 8.41 7.93 2nlwA12 HIS 39 HA 0.07 0.02 0.27 -0.75 4.63 4.24 2nlwA12 HIS 39 HB2 0.00 -0.00 0.06 -0.04 3.26 3.28 2nlwA12 HIS 39 HB3 0.04 -0.02 0.04 -0.04 3.20 3.23 2nlwA12 HIS 39 HD2 0.04 0.06 0.09 -0.04 6.97 7.11 2nlwA12 HIS 39 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 2nlwA12 LYS 40 H -0.36 0.22 -0.58 -0.55 8.42 7.15 2nlwA12 LYS 40 HA -0.04 0.08 0.55 -0.75 4.32 4.15 2nlwA12 LYS 40 HB2 -0.20 0.08 0.13 -0.04 1.87 1.84 2nlwA12 LYS 40 HB3 -0.11 -0.02 0.01 -0.04 1.79 1.63 2nlwA12 LYS 40 HG2 -0.44 0.37 -0.04 -0.04 1.46 1.31 2nlwA12 LYS 40 HG3 -0.18 -0.08 -0.14 -0.04 1.46 1.02 2nlwA12 LYS 40 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2nlwA12 LYS 40 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 2nlwA12 LYS 40 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2nlwA12 LYS 40 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 2nlwA12 ILE 41 H -0.26 0.58 -0.00 -0.55 8.25 8.02 2nlwA12 ILE 41 HA -0.10 0.10 0.44 -0.75 4.18 3.86 2nlwA12 ILE 41 HB -0.67 0.04 0.17 -0.04 1.89 1.39 2nlwA12 ILE 41 HG12 -0.13 -0.01 -0.01 -0.04 1.49 1.30 2nlwA12 ILE 41 HG13 -0.23 0.06 0.09 -0.04 1.21 1.08 2nlwA12 ILE 41 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 2nlwA12 ILE 41 HD13 -0.25 -0.01 -0.02 -0.04 0.88 0.55 2nlwA12 PHE 42 H -0.17 0.70 0.11 -0.55 8.34 8.44 2nlwA12 PHE 42 HA 0.39 0.05 0.07 -0.75 4.62 4.38 2nlwA12 PHE 42 HB2 0.15 0.11 -0.05 -0.04 3.15 3.32 2nlwA12 PHE 42 HB3 0.33 -0.07 -0.02 -0.04 3.06 3.26 2nlwA12 PHE 42 HD2 0.10 -0.01 -0.13 -0.04 7.28 7.20 2nlwA12 PHE 42 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.06 2nlwA12 PHE 42 HZ -0.26 -0.01 -0.13 -0.04 7.32 6.88 2nlwA12 SER 43 H 0.08 0.27 -0.79 -0.55 8.46 7.47 2nlwA12 SER 43 HA -0.03 0.13 0.50 -0.75 4.49 4.34 2nlwA12 SER 43 HB2 -0.03 -0.09 0.10 -0.04 3.95 3.89 2nlwA12 SER 43 HB3 0.03 0.06 0.14 -0.04 3.93 4.12 2nlwA12 LYS 44 H -0.07 0.43 -0.29 -0.55 8.42 7.94 2nlwA12 LYS 44 HA -0.18 0.09 0.59 -0.75 4.32 4.06 2nlwA12 LYS 44 HB2 -0.72 0.10 0.05 -0.04 1.87 1.26 2nlwA12 LYS 44 HB3 -0.43 -0.05 0.13 -0.04 1.79 1.40 2nlwA12 LYS 44 HG2 -0.14 0.06 0.05 -0.04 1.46 1.39 2nlwA12 LYS 44 HG3 -0.20 -0.01 0.07 -0.04 1.46 1.28 2nlwA12 LYS 44 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 2nlwA12 LYS 44 HD3 -0.14 -0.04 0.03 -0.04 1.68 1.49 2nlwA12 LYS 44 HE2 -0.08 -0.05 -0.03 -0.04 2.99 2.79 2nlwA12 LYS 44 HE3 -0.11 0.05 -0.10 -0.04 2.99 2.78 2nlwA12 PHE 45 H 0.09 0.36 -0.63 -0.55 8.34 7.61 2nlwA12 PHE 45 HA 0.11 0.20 0.84 -0.75 4.62 5.01 2nlwA12 PHE 45 HB2 0.23 0.08 -0.01 -0.04 3.15 3.40 2nlwA12 PHE 45 HB3 0.17 -0.11 0.10 -0.04 3.06 3.18 2nlwA12 PHE 45 HD2 0.16 -0.04 -0.14 -0.04 7.28 7.21 2nlwA12 PHE 45 HE2 0.02 -0.00 -0.17 -0.04 7.38 7.19 2nlwA12 PHE 45 HZ -0.07 0.11 -0.17 -0.04 7.32 7.14 2nlwA12 GLY 46 H 0.01 0.35 -0.29 -0.55 8.43 7.96 2nlwA12 GLY 46 HA2 -0.06 -0.02 0.24 -0.51 4.01 3.66 2nlwA12 GLY 46 HA3 -0.14 0.07 0.74 -0.51 4.01 4.17 2nlwA12 LYS 47 H -0.45 0.02 0.17 -0.55 8.42 7.61 2nlwA12 LYS 47 HA -0.29 0.29 1.00 -0.75 4.32 4.56 2nlwA12 LYS 47 HB2 -0.16 0.04 0.03 -0.04 1.87 1.73 2nlwA12 LYS 47 HB3 -0.21 -0.11 0.06 -0.04 1.79 1.49 2nlwA12 LYS 47 HG2 -0.11 0.00 -0.07 -0.04 1.46 1.24 2nlwA12 LYS 47 HG3 -0.16 0.07 -0.32 -0.04 1.46 1.02 2nlwA12 LYS 47 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 2nlwA12 LYS 47 HD3 -0.13 0.01 0.12 -0.04 1.68 1.64 2nlwA12 LYS 47 HE2 -0.10 -0.02 -0.03 -0.04 2.99 2.80 2nlwA12 LYS 47 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.85 2nlwA12 ILE 48 H -0.22 0.21 0.05 -0.55 8.25 7.74 2nlwA12 ILE 48 HA -0.19 0.06 0.32 -0.75 4.18 3.61 2nlwA12 ILE 48 HB -0.04 0.02 0.15 -0.04 1.89 1.98 2nlwA12 ILE 48 HG12 -0.04 0.03 -0.00 -0.04 1.49 1.43 2nlwA12 ILE 48 HG13 0.12 -0.02 -0.05 -0.04 1.21 1.22 2nlwA12 ILE 48 HG23 0.09 0.00 -0.23 -0.04 0.93 0.75 2nlwA12 ILE 48 HD13 0.19 -0.01 -0.34 -0.04 0.88 0.67 2nlwA12 THR 49 H -0.04 0.33 0.38 -0.55 8.28 8.41 2nlwA12 THR 49 HA -0.06 0.12 0.78 -0.75 4.39 4.48 2nlwA12 THR 49 HB 0.05 0.18 0.34 -0.04 4.32 4.85 2nlwA12 THR 49 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.13 2nlwA12 ASN 50 H 0.04 0.60 0.37 -0.55 8.53 9.00 2nlwA12 ASN 50 HA -0.21 0.19 0.90 -0.75 4.76 4.89 2nlwA12 ASN 50 HB2 -0.07 -0.01 0.08 -0.04 2.88 2.84 2nlwA12 ASN 50 HB3 -0.53 -0.00 0.01 -0.04 2.79 2.23 2nlwA12 ASN 50 HD21 -0.14 -0.01 0.04 -0.04 7.03 6.88 2nlwA12 ASN 50 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 2nlwA12 ASP 51 H -0.53 0.30 0.18 -0.55 8.40 7.80 2nlwA12 ASP 51 HA -0.23 0.11 1.02 -0.75 4.63 4.77 2nlwA12 ASP 51 HB2 -0.27 0.03 -0.02 -0.04 2.71 2.41 2nlwA12 ASP 51 HB3 -0.04 0.01 -0.15 -0.04 2.70 2.49 2nlwA12 PHE 52 H -0.01 0.72 0.33 -0.55 8.34 8.83 2nlwA12 PHE 52 HA -0.12 0.14 0.97 -0.75 4.62 4.86 2nlwA12 PHE 52 HB2 0.15 0.02 0.16 -0.04 3.15 3.44 2nlwA12 PHE 52 HB3 0.08 0.00 -0.01 -0.04 3.06 3.09 2nlwA12 PHE 52 HD2 -0.02 0.02 -0.14 -0.04 7.28 7.10 2nlwA12 PHE 52 HE2 -0.04 -0.00 -0.11 -0.04 7.38 7.19 2nlwA12 PHE 52 HZ -0.02 0.01 -0.08 -0.04 7.32 7.18 2nlwA12 TYR 53 H -0.03 0.21 0.07 -0.55 8.29 7.99 2nlwA12 TYR 53 HA 0.10 0.20 1.17 -0.75 4.56 5.28 2nlwA12 TYR 53 HB2 0.05 -0.03 0.17 -0.04 3.06 3.21 2nlwA12 TYR 53 HB3 0.03 0.08 0.09 -0.04 2.98 3.14 2nlwA12 TYR 53 HD2 0.06 0.05 -0.14 -0.04 7.15 7.08 2nlwA12 TYR 53 HE2 0.07 -0.00 -0.07 -0.04 6.85 6.81 2nlwA12 PRO 54 HA 0.12 0.10 0.66 -0.51 4.44 4.81 2nlwA12 PRO 54 HB2 -0.01 0.03 0.08 -0.04 2.28 2.34 2nlwA12 PRO 54 HB3 0.25 0.02 0.08 -0.04 2.02 2.32 2nlwA12 PRO 54 HG2 -0.39 0.15 0.02 -0.04 2.03 1.76 2nlwA12 PRO 54 HG3 0.50 0.00 -0.05 -0.04 2.03 2.45 2nlwA12 PRO 54 HD2 0.08 0.16 0.45 -0.04 3.68 4.33 2nlwA12 PRO 54 HD3 0.35 0.26 0.11 -0.04 3.65 4.33 2nlwA12 GLU 55 H 0.02 0.26 0.24 -0.55 8.60 8.57 2nlwA12 GLU 55 HA -0.06 0.19 0.67 -0.75 4.29 4.33 2nlwA12 GLU 55 HB2 0.01 0.13 -0.06 -0.04 2.09 2.12 2nlwA12 GLU 55 HB3 0.03 0.11 -0.30 -0.04 1.99 1.78 2nlwA12 GLU 55 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 2nlwA12 GLU 55 HG3 0.03 -0.25 -0.38 -0.04 2.34 1.69 2nlwA12 GLU 56 H -0.00 0.53 -0.13 -0.55 8.60 8.45 2nlwA12 GLU 56 HA 0.06 0.17 0.99 -0.75 4.29 4.75 2nlwA12 GLU 56 HB2 0.03 0.15 0.06 -0.04 2.09 2.29 2nlwA12 GLU 56 HB3 0.06 0.01 -0.00 -0.04 1.99 2.01 2nlwA12 GLU 56 HG2 -0.01 -0.11 -0.19 -0.04 2.34 1.99 2nlwA12 GLU 56 HG3 0.09 0.05 -0.03 -0.04 2.34 2.41 2nlwA12 ASP 57 H 0.04 0.23 0.01 -0.55 8.40 8.14 2nlwA12 ASP 57 HA 0.03 0.04 0.35 -0.75 4.63 4.30 2nlwA12 ASP 57 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 2nlwA12 ASP 57 HB3 0.03 0.08 0.00 -0.04 2.70 2.77 2nlwA12 GLY 58 H 0.03 0.05 -0.30 -0.55 8.43 7.66 2nlwA12 GLY 58 HA2 0.02 -0.01 0.22 -0.51 4.01 3.74 2nlwA12 GLY 58 HA3 0.02 0.07 0.13 -0.51 4.01 3.71 2nlwA12 LYS 59 H 0.02 0.44 -0.76 -0.55 8.42 7.57 2nlwA12 LYS 59 HA 0.01 0.11 0.71 -0.75 4.32 4.39 2nlwA12 LYS 59 HB2 0.02 0.23 0.09 -0.04 1.87 2.17 2nlwA12 LYS 59 HB3 0.01 -0.18 0.20 -0.04 1.79 1.78 2nlwA12 LYS 59 HG2 0.01 -0.07 0.02 -0.04 1.46 1.38 2nlwA12 LYS 59 HG3 0.02 0.26 0.05 -0.04 1.46 1.74 2nlwA12 LYS 59 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 2nlwA12 LYS 59 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 2nlwA12 LYS 59 HE2 0.03 0.04 0.01 -0.04 2.99 3.02 2nlwA12 LYS 59 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 2nlwA12 THR 60 H 0.01 0.11 0.15 -0.55 8.28 8.00 2nlwA12 THR 60 HA -0.01 -0.03 0.41 -0.75 4.39 4.01 2nlwA12 THR 60 HB 0.01 0.01 0.14 -0.04 4.32 4.43 2nlwA12 THR 60 HG23 -0.00 0.06 0.08 -0.04 1.22 1.31 2nlwA12 LYS 61 H -0.04 0.08 0.23 -0.55 8.42 8.14 2nlwA12 LYS 61 HA -0.11 0.09 0.73 -0.75 4.32 4.28 2nlwA12 LYS 61 HB2 -0.25 0.05 0.11 -0.04 1.87 1.73 2nlwA12 LYS 61 HB3 -0.09 0.10 0.23 -0.04 1.79 1.99 2nlwA12 LYS 61 HG2 -0.06 -0.09 0.09 -0.04 1.46 1.36 2nlwA12 LYS 61 HG3 -0.08 -0.08 -0.23 -0.04 1.46 1.03 2nlwA12 LYS 61 HD2 -0.09 -0.08 -0.05 -0.04 1.69 1.42 2nlwA12 LYS 61 HD3 -0.07 0.22 0.10 -0.04 1.68 1.89 2nlwA12 LYS 61 HE2 -0.09 -0.09 -0.01 -0.04 2.99 2.76 2nlwA12 LYS 61 HE3 -0.08 -0.07 -0.01 -0.04 2.99 2.79 2nlwA12 GLY 62 H -0.22 0.17 0.11 -0.55 8.43 7.95 2nlwA12 GLY 62 HA2 0.04 0.20 0.93 -0.51 4.01 4.66 2nlwA12 GLY 62 HA3 0.11 0.05 0.36 -0.51 4.01 4.02 2nlwA12 TYR 63 H -0.20 0.24 0.09 -0.55 8.29 7.87 2nlwA12 TYR 63 HA -0.07 0.42 0.56 -0.75 4.56 4.72 2nlwA12 TYR 63 HB2 -0.27 0.07 0.12 -0.04 3.06 2.93 2nlwA12 TYR 63 HB3 -0.05 0.11 0.21 -0.04 2.98 3.20 2nlwA12 TYR 63 HD2 -0.05 0.05 -0.29 -0.04 7.15 6.83 2nlwA12 TYR 63 HE2 0.22 0.02 -0.06 -0.04 6.85 6.99 2nlwA12 ILE 64 H -0.14 0.38 0.33 -0.55 8.25 8.26 2nlwA12 ILE 64 HA -0.05 0.17 0.66 -0.75 4.18 4.21 2nlwA12 ILE 64 HB 0.25 0.08 0.18 -0.04 1.89 2.35 2nlwA12 ILE 64 HG12 0.05 -0.04 -0.06 -0.04 1.49 1.39 2nlwA12 ILE 64 HG13 0.02 0.01 -0.40 -0.04 1.21 0.80 2nlwA12 ILE 64 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.74 2nlwA12 ILE 64 HD13 0.28 -0.00 -0.13 -0.04 0.88 0.99 2nlwA12 PHE 65 H 0.27 0.66 0.38 -0.55 8.34 9.09 2nlwA12 PHE 65 HA -0.01 0.51 1.08 -0.75 4.62 5.45 2nlwA12 PHE 65 HB2 0.16 -0.05 0.11 -0.04 3.15 3.33 2nlwA12 PHE 65 HB3 -0.07 0.01 0.03 -0.04 3.06 2.99 2nlwA12 PHE 65 HD2 0.13 0.03 -0.05 -0.04 7.28 7.35 2nlwA12 PHE 65 HE2 0.41 0.01 -0.08 -0.04 7.38 7.68 2nlwA12 PHE 65 HZ 0.16 -0.06 -0.08 -0.04 7.32 7.30 2nlwA12 LEU 66 H -0.05 0.54 0.39 -0.55 8.37 8.70 2nlwA12 LEU 66 HA 0.01 0.15 1.14 -0.75 4.35 4.90 2nlwA12 LEU 66 HB2 -0.42 -0.07 0.09 -0.04 1.64 1.20 2nlwA12 LEU 66 HB3 -0.13 0.07 0.04 -0.04 1.64 1.57 2nlwA12 LEU 66 HG 0.13 0.02 -0.16 -0.04 1.64 1.59 2nlwA12 LEU 66 HD13 -0.37 -0.01 -0.25 -0.04 0.93 0.26 2nlwA12 LEU 66 HD23 0.32 0.01 -0.13 -0.04 0.89 1.04 2nlwA12 GLU 67 H -0.02 0.79 0.30 -0.55 8.60 9.12 2nlwA12 GLU 67 HA -0.06 0.34 1.09 -0.75 4.29 4.91 2nlwA12 GLU 67 HB2 0.27 -0.02 -0.14 -0.04 2.09 2.16 2nlwA12 GLU 67 HB3 0.11 -0.07 0.10 -0.04 1.99 2.10 2nlwA12 GLU 67 HG2 0.19 -0.03 -0.06 -0.04 2.34 2.40 2nlwA12 GLU 67 HG3 0.09 0.04 -0.14 -0.04 2.34 2.28 2nlwA12 TYR 68 H 0.02 0.75 0.42 -0.55 8.29 8.92 2nlwA12 TYR 68 HA -0.10 0.14 1.14 -0.75 4.56 4.99 2nlwA12 TYR 68 HB2 -0.87 -0.01 0.11 -0.04 3.06 2.24 2nlwA12 TYR 68 HB3 -0.41 -0.18 0.30 -0.04 2.98 2.65 2nlwA12 TYR 68 HD2 -0.48 0.02 -0.18 -0.04 7.15 6.47 2nlwA12 TYR 68 HE2 0.03 0.07 -0.32 -0.04 6.85 6.59 2nlwA12 ALA 69 H 0.00 0.18 0.24 -0.55 8.40 8.28 2nlwA12 ALA 69 HA 0.08 0.22 0.88 -0.75 4.34 4.77 2nlwA12 ALA 69 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2nlwA12 SER 70 H -0.04 -0.01 -0.04 -0.55 8.46 7.82 2nlwA12 SER 70 HA 0.03 0.18 0.30 -0.75 4.49 4.25 2nlwA12 SER 70 HB2 -0.20 -0.04 0.13 -0.04 3.95 3.80 2nlwA12 SER 70 HB3 0.04 0.14 0.12 -0.04 3.93 4.18 2nlwA12 PRO 71 HA 0.07 0.08 0.25 -0.51 4.44 4.33 2nlwA12 PRO 71 HB2 0.08 0.06 -0.07 -0.04 2.28 2.30 2nlwA12 PRO 71 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2nlwA12 PRO 71 HG2 0.04 0.06 0.05 -0.04 2.03 2.14 2nlwA12 PRO 71 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2nlwA12 PRO 71 HD2 0.07 0.09 0.12 -0.04 3.68 3.92 2nlwA12 PRO 71 HD3 0.04 0.13 0.19 -0.04 3.65 3.97 2nlwA12 ALA 72 H 0.15 0.43 0.00 -0.55 8.40 8.45 2nlwA12 ALA 72 HA -0.07 -0.17 0.44 -0.75 4.34 3.80 2nlwA12 ALA 72 HB3 0.01 0.05 0.28 -0.04 1.41 1.71 2nlwA12 HIS 73 H -0.18 0.09 0.08 -0.55 8.41 7.86 2nlwA12 HIS 73 HA 0.10 0.25 0.70 -0.75 4.63 4.92 2nlwA12 HIS 73 HB2 0.20 0.43 0.02 -0.04 3.26 3.87 2nlwA12 HIS 73 HB3 0.12 -0.09 -0.05 -0.04 3.20 3.14 2nlwA12 HIS 73 HD2 0.10 0.19 -0.04 -0.04 6.97 7.18 2nlwA12 HIS 73 HE1 -0.24 0.05 -0.19 -0.04 7.75 7.33 2nlwA12 ALA 74 H -0.83 0.12 0.18 -0.55 8.40 7.33 2nlwA12 ALA 74 HA -0.05 0.14 0.61 -0.75 4.34 4.29 2nlwA12 ALA 74 HB3 -0.24 0.05 0.07 -0.04 1.41 1.25 2nlwA12 VAL 75 H -0.14 -0.03 -0.22 -0.55 8.24 7.30 2nlwA12 VAL 75 HA -0.03 0.07 0.42 -0.75 4.13 3.83 2nlwA12 VAL 75 HB -0.04 -0.10 0.05 -0.04 2.12 1.99 2nlwA12 VAL 75 HG13 0.01 0.02 -0.26 -0.04 0.97 0.70 2nlwA12 VAL 75 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 2nlwA12 ASP 76 H 0.03 0.09 -0.79 -0.55 8.40 7.18 2nlwA12 ASP 76 HA 0.07 0.15 0.62 -0.75 4.63 4.72 2nlwA12 ASP 76 HB2 0.10 0.02 0.04 -0.04 2.71 2.82 2nlwA12 ASP 76 HB3 0.18 0.20 0.16 -0.04 2.70 3.20 2nlwA12 ALA 77 H 0.09 0.53 0.13 -0.55 8.40 8.60 2nlwA12 ALA 77 HA -0.34 0.06 0.26 -0.75 4.34 3.57 2nlwA12 ALA 77 HB3 -0.16 0.04 0.09 -0.04 1.41 1.33 2nlwA12 VAL 78 H -0.06 0.80 -0.17 -0.55 8.24 8.26 2nlwA12 VAL 78 HA -0.08 0.03 0.26 -0.75 4.13 3.59 2nlwA12 VAL 78 HB -0.03 0.08 -0.01 -0.04 2.12 2.12 2nlwA12 VAL 78 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2nlwA12 VAL 78 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.81 2nlwA12 LYS 79 H 0.00 0.28 -0.57 -0.55 8.42 7.58 2nlwA12 LYS 79 HA 0.04 0.11 0.78 -0.75 4.32 4.49 2nlwA12 LYS 79 HB2 0.04 -0.03 0.09 -0.04 1.87 1.93 2nlwA12 LYS 79 HB3 0.06 0.13 0.19 -0.04 1.79 2.13 2nlwA12 LYS 79 HG2 0.07 -0.02 -0.11 -0.04 1.46 1.36 2nlwA12 LYS 79 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2nlwA12 LYS 79 HD2 0.04 0.12 0.02 -0.04 1.69 1.84 2nlwA12 LYS 79 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 2nlwA12 LYS 79 HE2 0.07 -0.01 0.08 -0.04 2.99 3.08 2nlwA12 LYS 79 HE3 0.07 -0.07 0.02 -0.04 2.99 2.97 2nlwA12 ASN 80 H 0.04 0.45 0.02 -0.55 8.53 8.48 2nlwA12 ASN 80 HA 0.18 0.10 0.17 -0.75 4.76 4.46 2nlwA12 ASN 80 HB2 0.30 0.02 -0.03 -0.04 2.88 3.13 2nlwA12 ASN 80 HB3 0.31 -0.03 0.04 -0.04 2.79 3.07 2nlwA12 ASN 80 HD21 0.23 -0.04 -0.07 -0.04 7.03 7.10 2nlwA12 ASN 80 HD22 0.12 -0.03 0.01 -0.04 7.74 7.80 2nlwA12 ALA 81 H -0.08 0.52 -0.15 -0.55 8.40 8.14 2nlwA12 ALA 81 HA -0.22 0.20 0.85 -0.75 4.34 4.41 2nlwA12 ALA 81 HB3 -0.41 -0.02 0.01 -0.04 1.41 0.95 2nlwA12 ASP 82 H 0.23 0.28 -0.39 -0.55 8.40 7.98 2nlwA12 ASP 82 HA 0.10 -0.15 0.54 -0.75 4.63 4.37 2nlwA12 ASP 82 HB2 0.04 0.17 0.15 -0.04 2.71 3.03 2nlwA12 ASP 82 HB3 0.08 0.21 0.20 -0.04 2.70 3.14 2nlwA12 GLY 83 H 0.14 0.38 0.60 -0.55 8.43 9.01 2nlwA12 GLY 83 HA2 0.03 -0.05 0.16 -0.51 4.01 3.64 2nlwA12 GLY 83 HA3 -0.05 0.03 0.28 -0.51 4.01 3.76 2nlwA12 TYR 84 H 0.32 0.42 0.04 -0.55 8.29 8.52 2nlwA12 TYR 84 HA 0.05 0.21 0.83 -0.75 4.56 4.90 2nlwA12 TYR 84 HB2 0.25 -0.03 0.09 -0.04 3.06 3.33 2nlwA12 TYR 84 HB3 0.14 0.00 -0.13 -0.04 2.98 2.95 2nlwA12 TYR 84 HD2 0.09 0.01 -0.41 -0.04 7.15 6.81 2nlwA12 TYR 84 HE2 0.06 -0.10 -0.33 -0.04 6.85 6.44 2nlwA12 LYS 85 H -0.02 0.29 0.08 -0.55 8.42 8.22 2nlwA12 LYS 85 HA -0.06 0.17 0.72 -0.75 4.32 4.40 2nlwA12 LYS 85 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 2nlwA12 LYS 85 HB3 -0.05 0.09 -0.06 -0.04 1.79 1.73 2nlwA12 LYS 85 HG2 -0.05 -0.00 -0.04 -0.04 1.46 1.33 2nlwA12 LYS 85 HG3 -0.05 -0.06 -0.13 -0.04 1.46 1.18 2nlwA12 LYS 85 HD2 -0.08 0.04 0.12 -0.04 1.69 1.73 2nlwA12 LYS 85 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.59 2nlwA12 LYS 85 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.81 2nlwA12 LYS 85 HE3 -0.07 0.02 -0.07 -0.04 2.99 2.83 2nlwA12 LEU 86 H -0.04 0.75 0.28 -0.55 8.37 8.80 2nlwA12 LEU 86 HA 0.10 0.06 0.41 -0.75 4.35 4.17 2nlwA12 LEU 86 HB2 0.11 -0.14 0.16 -0.04 1.64 1.73 2nlwA12 LEU 86 HB3 0.12 -0.04 0.00 -0.04 1.64 1.68 2nlwA12 LEU 86 HG 0.04 0.10 -0.00 -0.04 1.64 1.74 2nlwA12 LEU 86 HD13 0.23 -0.03 -0.00 -0.04 0.93 1.08 2nlwA12 LEU 86 HD23 0.25 -0.00 -0.05 -0.04 0.89 1.05 2nlwA12 ASP 87 H -0.06 0.08 -0.18 -0.55 8.40 7.70 2nlwA12 ASP 87 HA -0.03 0.24 0.70 -0.75 4.63 4.79 2nlwA12 ASP 87 HB2 0.01 0.12 -0.21 -0.04 2.71 2.58 2nlwA12 ASP 87 HB3 -0.09 -0.23 0.08 -0.04 2.70 2.42 2nlwA12 LYS 88 H -0.32 0.02 0.06 -0.55 8.42 7.63 2nlwA12 LYS 88 HA -0.12 0.38 1.12 -0.75 4.32 4.94 2nlwA12 LYS 88 HB2 -0.32 -0.12 0.22 -0.04 1.87 1.61 2nlwA12 LYS 88 HB3 -0.15 0.08 0.14 -0.04 1.79 1.82 2nlwA12 LYS 88 HG2 -0.12 -0.03 -0.08 -0.04 1.46 1.19 2nlwA12 LYS 88 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 2nlwA12 LYS 88 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.57 2nlwA12 LYS 88 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 2nlwA12 LYS 88 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2nlwA12 LYS 88 HE3 -0.07 0.26 -0.25 -0.04 2.99 2.89 2nlwA12 GLN 89 H -0.34 0.11 0.13 -0.55 8.47 7.83 2nlwA12 GLN 89 HA -0.10 0.24 0.43 -0.75 4.36 4.18 2nlwA12 GLN 89 HB2 -0.04 0.07 0.13 -0.04 2.15 2.28 2nlwA12 GLN 89 HB3 -0.07 0.01 0.04 -0.04 2.02 1.96 2nlwA12 GLN 89 HG2 -0.03 0.02 0.04 -0.04 2.40 2.39 2nlwA12 GLN 89 HG3 -0.15 -0.11 0.08 -0.04 2.39 2.17 2nlwA12 GLN 89 HE21 0.02 0.01 0.02 -0.04 6.97 6.98 2nlwA12 GLN 89 HE22 0.05 0.07 0.01 -0.04 7.69 7.78 2nlwA12 HIS 90 H -0.37 -0.10 -0.46 -0.55 8.41 6.93 2nlwA12 HIS 90 HA -0.23 0.24 0.54 -0.75 4.63 4.42 2nlwA12 HIS 90 HB2 -0.16 -0.14 0.23 -0.04 3.26 3.15 2nlwA12 HIS 90 HB3 -0.26 0.10 0.07 -0.04 3.20 3.08 2nlwA12 HIS 90 HD2 -0.03 0.05 0.03 -0.04 6.97 6.97 2nlwA12 HIS 90 HE1 -0.03 0.03 0.04 -0.04 7.75 7.75 2nlwA12 THR 91 H -0.24 0.55 0.18 -0.55 8.28 8.23 2nlwA12 THR 91 HA -0.23 0.44 0.82 -0.75 4.39 4.67 2nlwA12 THR 91 HB -0.09 0.04 -0.02 -0.04 4.32 4.21 2nlwA12 THR 91 HG23 -0.04 -0.04 -0.56 -0.04 1.22 0.54 2nlwA12 PHE 92 H -0.01 0.39 0.10 -0.55 8.34 8.26 2nlwA12 PHE 92 HA 0.06 0.35 0.82 -0.75 4.62 5.09 2nlwA12 PHE 92 HB2 0.13 0.04 0.24 -0.04 3.15 3.51 2nlwA12 PHE 92 HB3 0.09 -0.03 0.00 -0.04 3.06 3.09 2nlwA12 PHE 92 HD2 0.08 0.04 -0.10 -0.04 7.28 7.26 2nlwA12 PHE 92 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.24 2nlwA12 PHE 92 HZ -0.07 -0.05 -0.05 -0.04 7.32 7.11 2nlwA12 ARG 93 H 0.09 0.62 0.29 -0.55 8.46 8.92 2nlwA12 ARG 93 HA 0.07 -0.02 1.17 -0.75 4.34 4.80 2nlwA12 ARG 93 HB2 0.00 -0.03 0.16 -0.04 1.90 1.99 2nlwA12 ARG 93 HB3 -0.01 0.07 0.06 -0.04 1.80 1.87 2nlwA12 ARG 93 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.60 2nlwA12 ARG 93 HG3 0.00 -0.05 -0.11 -0.04 1.67 1.48 2nlwA12 ARG 93 HD2 -0.02 -0.03 -0.13 -0.04 3.22 3.00 2nlwA12 ARG 93 HD3 -0.00 0.24 -0.10 -0.04 3.22 3.32 2nlwA12 VAL 94 H 0.03 0.09 0.25 -0.55 8.24 8.06 2nlwA12 VAL 94 HA -0.02 0.33 1.05 -0.75 4.13 4.75 2nlwA12 VAL 94 HB -0.05 0.02 0.14 -0.04 2.12 2.18 2nlwA12 VAL 94 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 2nlwA12 VAL 94 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.89 2nlwA12 ASN 95 H -0.05 0.46 0.28 -0.55 8.53 8.66 2nlwA12 ASN 95 HA -0.09 0.12 0.54 -0.75 4.76 4.58 2nlwA12 ASN 95 HB2 -0.23 0.13 -0.09 -0.04 2.88 2.65 2nlwA12 ASN 95 HB3 -0.21 0.01 -0.19 -0.04 2.79 2.37 2nlwA12 ASN 95 HD21 -2.02 -0.02 -0.00 -0.04 7.03 4.95 2nlwA12 ASN 95 HD22 -0.48 0.08 0.06 -0.04 7.74 7.36 2nlwA12 LEU 96 H -0.09 0.10 0.13 -0.55 8.37 7.97 2nlwA12 LEU 96 HA 0.11 0.13 0.51 -0.75 4.35 4.34 2nlwA12 LEU 96 HB2 0.35 0.05 0.10 -0.04 1.64 2.10 2nlwA12 LEU 96 HB3 0.23 -0.35 0.17 -0.04 1.64 1.66 2nlwA12 LEU 96 HG 0.15 -0.00 0.13 -0.04 1.64 1.88 2nlwA12 LEU 96 HD13 0.08 0.02 0.28 -0.04 0.93 1.26 2nlwA12 LEU 96 HD23 0.09 0.02 0.10 -0.04 0.89 1.06 2nlwA12 PHE 97 H 0.23 -0.04 0.30 -0.55 8.34 8.28 2nlwA12 PHE 97 HA 0.18 0.28 0.83 -0.75 4.62 5.15 2nlwA12 PHE 97 HB2 0.14 0.09 -0.14 -0.04 3.15 3.20 2nlwA12 PHE 97 HB3 0.05 -0.06 0.06 -0.04 3.06 3.07 2nlwA12 PHE 97 HD2 0.03 -0.01 -0.07 -0.04 7.28 7.19 2nlwA12 PHE 97 HE2 -0.46 -0.01 -0.04 -0.04 7.38 6.82 2nlwA12 PHE 97 HZ -0.26 -0.01 -0.04 -0.04 7.32 6.97 2nlwA12 THR 98 H 0.14 -0.04 0.28 -0.55 8.28 8.12 2nlwA12 THR 98 HA -0.11 0.15 0.38 -0.75 4.39 4.06 2nlwA12 THR 98 HB 0.01 0.06 0.04 -0.04 4.32 4.39 2nlwA12 THR 98 HG23 0.06 -0.02 0.05 -0.04 1.22 1.28 2nlwA12 ASP 99 H 0.08 -0.13 -0.22 -0.55 8.40 7.58 2nlwA12 ASP 99 HA -0.13 0.23 0.71 -0.75 4.63 4.68 2nlwA12 ASP 99 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 2nlwA12 ASP 99 HB3 0.06 -0.06 -0.02 -0.04 2.70 2.65 2nlwA12 PHE 100 H 0.12 -0.10 -0.42 -0.55 8.34 7.40 2nlwA12 PHE 100 HA -0.04 0.25 0.81 -0.75 4.62 4.88 2nlwA12 PHE 100 HB2 0.04 0.13 -0.16 -0.04 3.15 3.11 2nlwA12 PHE 100 HB3 0.01 -0.03 -0.10 -0.04 3.06 2.90 2nlwA12 PHE 100 HD2 0.00 -0.11 -0.15 -0.04 7.28 6.99 2nlwA12 PHE 100 HE2 -0.00 -0.00 -0.05 -0.04 7.38 7.29 2nlwA12 PHE 100 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 2nlwA12 ASP 101 H 0.12 0.20 -0.11 -0.55 8.40 8.06 2nlwA12 ASP 101 HA 0.05 -0.06 0.31 -0.75 4.63 4.17 2nlwA12 ASP 101 HB2 -0.15 0.18 0.26 -0.04 2.71 2.96 2nlwA12 ASP 101 HB3 -0.08 -0.01 -0.11 -0.04 2.70 2.46 2nlwA12 LYS 102 H -0.05 0.10 0.08 -0.55 8.42 7.99 2nlwA12 LYS 102 HA 0.04 0.05 0.52 -0.75 4.32 4.17 2nlwA12 LYS 102 HB2 0.04 0.05 -0.09 -0.04 1.87 1.83 2nlwA12 LYS 102 HB3 -0.06 0.03 0.08 -0.04 1.79 1.80 2nlwA12 LYS 102 HG2 0.09 0.03 -0.03 -0.04 1.46 1.50 2nlwA12 LYS 102 HG3 -0.17 -0.01 0.06 -0.04 1.46 1.31 2nlwA12 LYS 102 HD2 0.01 -0.07 0.02 -0.04 1.69 1.62 2nlwA12 LYS 102 HD3 0.05 0.01 -0.15 -0.04 1.68 1.54 2nlwA12 LYS 102 HE2 0.18 0.01 -0.01 -0.04 2.99 3.13 2nlwA12 LYS 102 HE3 0.21 0.00 0.01 -0.04 2.99 3.17 2nlwA12 TYR 103 H 0.14 0.11 0.11 -0.55 8.29 8.10 2nlwA12 TYR 103 HA -0.02 0.20 0.66 -0.75 4.56 4.65 2nlwA12 TYR 103 HB2 -0.03 0.05 0.09 -0.04 3.06 3.13 2nlwA12 TYR 103 HB3 -0.01 -0.03 0.20 -0.04 2.98 3.10 2nlwA12 TYR 103 HD2 -0.03 -0.00 -0.08 -0.04 7.15 7.01 2nlwA12 TYR 103 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.77 2nlwA12 MET 104 H -0.21 0.38 0.05 -0.55 8.47 8.15 2nlwA12 MET 104 HA -0.02 0.16 0.98 -0.75 4.52 4.89 2nlwA12 MET 104 HB2 -0.00 -0.01 -0.09 -0.04 2.15 2.00 2nlwA12 MET 104 HB3 -0.06 0.03 0.16 -0.04 2.03 2.11 2nlwA12 MET 104 HG2 0.01 0.01 0.02 -0.04 2.63 2.63 2nlwA12 MET 104 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.51 2nlwA12 MET 104 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 2nlwA12 THR 105 H -0.04 0.30 -0.12 -0.55 8.28 7.88 2nlwA12 THR 105 HA -0.10 0.15 0.15 -0.75 4.39 3.84 2nlwA12 THR 105 HB -0.11 0.00 -0.06 -0.04 4.32 4.11 2nlwA12 THR 105 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19