============================================================================= 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 5.237 5.424 -5.284 -99.200 -91.000 PHE 42 1.000 1.515 -2.618 -4.846 -99.200 -91.000 PHE 45 1.000 -3.397 -3.967 -7.646 -99.200 -91.000 PHE 52 1.000 0.847 6.622 4.006 -99.200 -91.000 TYR 53 0.840 7.226 2.708 0.199 -99.200 -91.000 TYR 63 0.840 4.984 -3.258 8.405 -99.200 -91.000 PHE 65 1.000 0.507 -0.259 6.226 -99.200 -91.000 TYR 68 0.840 -3.685 2.369 -5.157 -99.200 -91.000 HIS 73 0.900 -7.840 1.876 -3.900 -99.200 -91.000 TYR 84 0.840 0.817 -9.665 -6.600 -99.200 -91.000 HIS 90 0.900 11.232 -10.658 -3.664 -99.200 -91.000 PHE 92 1.000 4.295 -8.062 -3.713 -99.200 -91.000 PHE 97 1.000 -5.099 1.192 7.398 -99.200 -91.000 PHE 100 1.000 -12.860 -2.103 10.541 -99.200 -91.000 TYR 103 0.840 -20.332 9.256 8.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlwA9 GLY 1 HA2 -0.00 -0.03 0.19 -0.51 4.01 3.66 2nlwA9 GLY 1 HA3 -0.00 -0.01 0.19 -0.51 4.01 3.67 2nlwA9 ASP 2 H -0.00 0.11 0.11 -0.55 8.40 8.07 2nlwA9 ASP 2 HA -0.00 0.14 0.72 -0.75 4.63 4.73 2nlwA9 ASP 2 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 2nlwA9 ASP 2 HB3 -0.00 -0.12 0.08 -0.04 2.70 2.62 2nlwA9 VAL 3 H -0.00 0.20 0.18 -0.55 8.24 8.06 2nlwA9 VAL 3 HA -0.00 0.18 0.57 -0.75 4.13 4.13 2nlwA9 VAL 3 HB -0.00 0.00 0.11 -0.04 2.12 2.19 2nlwA9 VAL 3 HG13 -0.00 0.02 0.10 -0.04 0.97 1.04 2nlwA9 VAL 3 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 2nlwA9 LEU 4 H -0.00 0.06 -0.51 -0.55 8.37 7.38 2nlwA9 LEU 4 HA -0.00 0.12 0.27 -0.75 4.35 3.99 2nlwA9 LEU 4 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 2nlwA9 LEU 4 HB3 -0.00 0.05 0.01 -0.04 1.64 1.66 2nlwA9 LEU 4 HG -0.00 -0.12 0.04 -0.04 1.64 1.52 2nlwA9 LEU 4 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2nlwA9 LEU 4 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85 2nlwA9 LYS 5 H -0.00 0.11 -0.16 -0.55 8.42 7.82 2nlwA9 LYS 5 HA -0.00 0.18 0.55 -0.75 4.32 4.30 2nlwA9 LYS 5 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2nlwA9 LYS 5 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.71 2nlwA9 LYS 5 HG2 -0.00 0.02 -0.28 -0.04 1.46 1.15 2nlwA9 LYS 5 HG3 -0.00 -0.01 -0.03 -0.04 1.46 1.38 2nlwA9 LYS 5 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 2nlwA9 LYS 5 HD3 -0.00 -0.03 -0.14 -0.04 1.68 1.47 2nlwA9 LYS 5 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2nlwA9 LYS 5 HE3 -0.00 0.09 -0.02 -0.04 2.99 3.02 2nlwA9 ASP 6 H -0.00 0.24 -0.76 -0.55 8.40 7.32 2nlwA9 ASP 6 HA -0.00 0.04 0.28 -0.75 4.63 4.19 2nlwA9 ASP 6 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.62 2nlwA9 ASP 6 HB3 -0.00 0.14 0.16 -0.04 2.70 2.95 2nlwA9 ARG 7 H -0.00 0.34 0.39 -0.55 8.46 8.64 2nlwA9 ARG 7 HA -0.01 0.15 0.66 -0.75 4.34 4.39 2nlwA9 ARG 7 HB2 -0.00 -0.00 0.06 -0.04 1.90 1.91 2nlwA9 ARG 7 HB3 -0.00 0.01 0.10 -0.04 1.80 1.86 2nlwA9 ARG 7 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.62 2nlwA9 ARG 7 HG3 -0.00 0.00 -0.57 -0.04 1.67 1.06 2nlwA9 ARG 7 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2nlwA9 ARG 7 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2nlwA9 PRO 8 HA -0.01 0.07 0.51 -0.51 4.44 4.49 2nlwA9 PRO 8 HB2 -0.02 0.09 -0.09 -0.04 2.28 2.21 2nlwA9 PRO 8 HB3 -0.02 0.02 0.06 -0.04 2.02 2.05 2nlwA9 PRO 8 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.98 2nlwA9 PRO 8 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 2nlwA9 PRO 8 HD2 -0.01 0.09 0.20 -0.04 3.68 3.93 2nlwA9 PRO 8 HD3 -0.01 0.15 0.12 -0.04 3.65 3.87 2nlwA9 GLN 9 H -0.02 0.14 0.16 -0.55 8.47 8.20 2nlwA9 GLN 9 HA -0.02 0.13 0.74 -0.75 4.36 4.46 2nlwA9 GLN 9 HB2 -0.02 0.06 0.13 -0.04 2.15 2.29 2nlwA9 GLN 9 HB3 -0.03 0.05 0.15 -0.04 2.02 2.16 2nlwA9 GLN 9 HG2 -0.01 0.07 0.04 -0.04 2.40 2.45 2nlwA9 GLN 9 HG3 -0.02 -0.26 -0.03 -0.04 2.39 2.04 2nlwA9 GLN 9 HE21 -0.01 -0.21 0.11 -0.04 6.97 6.82 2nlwA9 GLN 9 HE22 -0.00 0.06 0.05 -0.04 7.69 7.75 2nlwA9 GLU 10 H -0.02 0.20 0.14 -0.55 8.60 8.37 2nlwA9 GLU 10 HA -0.06 0.13 0.24 -0.75 4.29 3.85 2nlwA9 GLU 10 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2nlwA9 GLU 10 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.04 2nlwA9 GLU 10 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 2nlwA9 GLU 10 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 2nlwA9 ALA 11 H -0.04 0.01 -0.54 -0.55 8.40 7.29 2nlwA9 ALA 11 HA -0.06 0.02 0.60 -0.75 4.34 4.14 2nlwA9 ALA 11 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 2nlwA9 ASP 12 H -0.31 0.25 0.23 -0.55 8.40 8.02 2nlwA9 ASP 12 HA -0.23 0.12 0.46 -0.75 4.63 4.22 2nlwA9 ASP 12 HB2 -1.01 0.14 0.06 -0.04 2.71 1.85 2nlwA9 ASP 12 HB3 -0.85 -0.15 0.06 -0.04 2.70 1.72 2nlwA9 GLY 13 H -0.10 0.20 0.08 -0.55 8.43 8.06 2nlwA9 GLY 13 HA2 -0.04 0.12 0.51 -0.51 4.01 4.10 2nlwA9 GLY 13 HA3 -0.04 0.07 0.36 -0.51 4.01 3.88 2nlwA9 ILE 14 H 0.00 0.44 0.18 -0.55 8.25 8.33 2nlwA9 ILE 14 HA 0.04 0.07 0.50 -0.75 4.18 4.04 2nlwA9 ILE 14 HB 0.16 -0.02 0.14 -0.04 1.89 2.13 2nlwA9 ILE 14 HG12 0.06 -0.03 0.12 -0.04 1.49 1.60 2nlwA9 ILE 14 HG13 0.22 -0.08 0.09 -0.04 1.21 1.40 2nlwA9 ILE 14 HG23 0.10 0.04 0.15 -0.04 0.93 1.17 2nlwA9 ILE 14 HD13 -0.05 0.07 -0.03 -0.04 0.88 0.83 2nlwA9 ASP 15 H -0.02 0.13 0.20 -0.55 8.40 8.16 2nlwA9 ASP 15 HA -0.18 0.09 0.72 -0.75 4.63 4.51 2nlwA9 ASP 15 HB2 -0.10 -0.05 0.19 -0.04 2.71 2.71 2nlwA9 ASP 15 HB3 -0.05 0.18 0.01 -0.04 2.70 2.79 2nlwA9 SER 16 H -0.07 -0.03 0.06 -0.55 8.46 7.88 2nlwA9 SER 16 HA 0.12 0.31 1.09 -0.75 4.49 5.26 2nlwA9 SER 16 HB2 0.05 0.08 0.17 -0.04 3.95 4.20 2nlwA9 SER 16 HB3 0.04 0.07 0.00 -0.04 3.93 4.00 2nlwA9 VAL 17 H -0.04 0.05 -0.00 -0.55 8.24 7.70 2nlwA9 VAL 17 HA 0.12 0.48 1.12 -0.75 4.13 5.10 2nlwA9 VAL 17 HB -0.34 -0.12 -0.03 -0.04 2.12 1.58 2nlwA9 VAL 17 HG13 0.12 0.03 -0.29 -0.04 0.97 0.79 2nlwA9 VAL 17 HG23 -0.40 -0.02 -0.23 -0.04 0.95 0.27 2nlwA9 ILE 18 H 0.08 0.77 0.35 -0.55 8.25 8.90 2nlwA9 ILE 18 HA 0.02 0.15 0.83 -0.75 4.18 4.42 2nlwA9 ILE 18 HB -0.24 -0.12 0.05 -0.04 1.89 1.54 2nlwA9 ILE 18 HG12 0.16 0.11 0.05 -0.04 1.49 1.76 2nlwA9 ILE 18 HG13 -0.15 0.04 -0.06 -0.04 1.21 1.00 2nlwA9 ILE 18 HG23 -0.12 0.02 -0.16 -0.04 0.93 0.64 2nlwA9 ILE 18 HD13 -0.06 -0.00 -0.22 -0.04 0.88 0.55 2nlwA9 VAL 19 H 0.06 0.29 0.10 -0.55 8.24 8.15 2nlwA9 VAL 19 HA -0.05 0.23 1.09 -0.75 4.13 4.65 2nlwA9 VAL 19 HB 0.13 0.25 0.18 -0.04 2.12 2.64 2nlwA9 VAL 19 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 2nlwA9 VAL 19 HG23 0.49 0.02 -0.29 -0.04 0.95 1.13 2nlwA9 VAL 20 H -0.13 0.36 0.17 -0.55 8.24 8.08 2nlwA9 VAL 20 HA 0.10 0.38 1.09 -0.75 4.13 4.94 2nlwA9 VAL 20 HB 0.36 0.07 -0.16 -0.04 2.12 2.34 2nlwA9 VAL 20 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.85 2nlwA9 VAL 20 HG23 -0.06 -0.04 -0.05 -0.04 0.95 0.75 2nlwA9 ASP 21 H 0.10 0.69 0.38 -0.55 8.40 9.02 2nlwA9 ASP 21 HA 0.06 0.19 0.94 -0.75 4.63 5.06 2nlwA9 ASP 21 HB2 0.02 -0.02 0.12 -0.04 2.71 2.79 2nlwA9 ASP 21 HB3 0.04 -0.05 0.27 -0.04 2.70 2.92 2nlwA9 ASN 22 H 0.06 0.65 0.31 -0.55 8.53 9.01 2nlwA9 ASN 22 HA 0.04 -0.15 0.45 -0.75 4.76 4.35 2nlwA9 ASN 22 HB2 -0.00 0.01 0.08 -0.04 2.88 2.92 2nlwA9 ASN 22 HB3 0.01 -0.05 0.14 -0.04 2.79 2.85 2nlwA9 ASN 22 HD21 -0.06 0.32 -0.05 -0.04 7.03 7.20 2nlwA9 ASN 22 HD22 -0.08 0.15 0.24 -0.04 7.74 8.00 2nlwA9 VAL 23 H 0.05 0.02 -0.08 -0.55 8.24 7.67 2nlwA9 VAL 23 HA -0.03 0.14 0.48 -0.75 4.13 3.98 2nlwA9 VAL 23 HB 0.23 0.02 0.00 -0.04 2.12 2.33 2nlwA9 VAL 23 HG13 0.25 -0.01 -0.27 -0.04 0.97 0.91 2nlwA9 VAL 23 HG23 0.07 0.02 -0.16 -0.04 0.95 0.84 2nlwA9 PRO 24 HA -1.18 -0.03 0.41 -0.51 4.44 3.13 2nlwA9 PRO 24 HB2 -0.18 0.10 -0.08 -0.04 2.28 2.07 2nlwA9 PRO 24 HB3 -0.60 0.00 0.11 -0.04 2.02 1.50 2nlwA9 PRO 24 HG2 0.05 0.01 0.02 -0.04 2.03 2.06 2nlwA9 PRO 24 HG3 0.03 0.06 0.04 -0.04 2.03 2.11 2nlwA9 PRO 24 HD2 0.30 0.06 0.15 -0.04 3.68 4.16 2nlwA9 PRO 24 HD3 -0.09 0.14 0.11 -0.04 3.65 3.77 2nlwA9 GLN 25 H -0.08 0.05 0.16 -0.55 8.47 8.06 2nlwA9 GLN 25 HA 0.03 0.19 0.50 -0.75 4.36 4.33 2nlwA9 GLN 25 HB2 0.07 0.01 0.08 -0.04 2.15 2.27 2nlwA9 GLN 25 HB3 0.18 0.03 0.07 -0.04 2.02 2.26 2nlwA9 GLN 25 HG2 0.16 -0.06 0.02 -0.04 2.40 2.48 2nlwA9 GLN 25 HG3 0.07 0.02 -0.28 -0.04 2.39 2.16 2nlwA9 GLN 25 HE21 0.50 -0.04 0.04 -0.04 6.97 7.43 2nlwA9 GLN 25 HE22 0.00 -0.01 0.00 -0.04 7.69 7.65 2nlwA9 VAL 26 H 0.03 0.19 0.19 -0.55 8.24 8.10 2nlwA9 VAL 26 HA 0.01 0.18 0.92 -0.75 4.13 4.48 2nlwA9 VAL 26 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 2nlwA9 VAL 26 HG13 -0.01 0.08 -0.14 -0.04 0.97 0.86 2nlwA9 VAL 26 HG23 0.00 0.04 -0.24 -0.04 0.95 0.72 2nlwA9 GLY 27 H 0.01 0.12 0.12 -0.55 8.43 8.13 2nlwA9 GLY 27 HA2 0.01 0.22 0.87 -0.51 4.01 4.60 2nlwA9 GLY 27 HA3 0.01 0.09 0.34 -0.51 4.01 3.93 2nlwA9 PRO 28 HA 0.00 0.02 0.35 -0.51 4.44 4.30 2nlwA9 PRO 28 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 2nlwA9 PRO 28 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 2nlwA9 PRO 28 HG2 0.00 0.04 0.11 -0.04 2.03 2.15 2nlwA9 PRO 28 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 2nlwA9 PRO 28 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2nlwA9 PRO 28 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 2nlwA9 ASP 29 H -0.01 0.19 0.24 -0.55 8.40 8.27 2nlwA9 ASP 29 HA -0.01 0.00 0.40 -0.75 4.63 4.26 2nlwA9 ASP 29 HB2 -0.01 0.16 -0.03 -0.04 2.71 2.79 2nlwA9 ASP 29 HB3 -0.01 -0.03 0.24 -0.04 2.70 2.86 2nlwA9 ARG 30 H -0.01 0.55 -0.36 -0.55 8.46 8.09 2nlwA9 ARG 30 HA -0.01 0.19 0.79 -0.75 4.34 4.56 2nlwA9 ARG 30 HB2 -0.00 -0.10 0.08 -0.04 1.90 1.84 2nlwA9 ARG 30 HB3 -0.00 -0.00 0.13 -0.04 1.80 1.88 2nlwA9 ARG 30 HG2 -0.00 0.08 -0.10 -0.04 1.67 1.61 2nlwA9 ARG 30 HG3 0.00 0.03 -0.29 -0.04 1.67 1.37 2nlwA9 ARG 30 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2nlwA9 ARG 30 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2nlwA9 LEU 31 H -0.02 0.11 -0.27 -0.55 8.37 7.64 2nlwA9 LEU 31 HA -0.04 0.11 0.28 -0.75 4.35 3.94 2nlwA9 LEU 31 HB2 -0.03 0.05 0.07 -0.04 1.64 1.69 2nlwA9 LEU 31 HB3 -0.05 0.01 0.02 -0.04 1.64 1.57 2nlwA9 LEU 31 HG -0.04 0.10 -0.07 -0.04 1.64 1.58 2nlwA9 LEU 31 HD13 -0.17 -0.01 -0.11 -0.04 0.93 0.60 2nlwA9 LEU 31 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.77 2nlwA9 GLU 32 H -0.05 0.15 -0.30 -0.55 8.60 7.86 2nlwA9 GLU 32 HA -0.09 0.10 0.37 -0.75 4.29 3.92 2nlwA9 GLU 32 HB2 -0.05 0.01 0.08 -0.04 2.09 2.10 2nlwA9 GLU 32 HB3 -0.04 0.06 0.08 -0.04 1.99 2.05 2nlwA9 GLU 32 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.29 2nlwA9 GLU 32 HG3 -0.05 0.01 -0.13 -0.04 2.34 2.13 2nlwA9 LYS 33 H -0.03 0.17 -0.23 -0.55 8.42 7.78 2nlwA9 LYS 33 HA -0.02 0.10 0.48 -0.75 4.32 4.13 2nlwA9 LYS 33 HB2 -0.01 0.00 0.08 -0.04 1.87 1.91 2nlwA9 LYS 33 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2nlwA9 LYS 33 HG2 -0.01 -0.03 0.16 -0.04 1.46 1.54 2nlwA9 LYS 33 HG3 -0.01 0.05 -0.10 -0.04 1.46 1.37 2nlwA9 LYS 33 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 2nlwA9 LYS 33 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 2nlwA9 LYS 33 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 2nlwA9 LYS 33 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.93 2nlwA9 LEU 34 H -0.03 0.43 -0.30 -0.55 8.37 7.92 2nlwA9 LEU 34 HA 0.02 0.04 0.46 -0.75 4.35 4.12 2nlwA9 LEU 34 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.64 2nlwA9 LEU 34 HB3 -0.04 0.15 0.20 -0.04 1.64 1.90 2nlwA9 LEU 34 HG 0.02 0.01 -0.14 -0.04 1.64 1.49 2nlwA9 LEU 34 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.70 2nlwA9 LEU 34 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 2nlwA9 LYS 35 H -0.09 0.67 -0.09 -0.55 8.42 8.35 2nlwA9 LYS 35 HA 0.00 -0.02 0.28 -0.75 4.32 3.83 2nlwA9 LYS 35 HB2 -0.13 0.22 0.15 -0.04 1.87 2.07 2nlwA9 LYS 35 HB3 -0.10 -0.04 0.03 -0.04 1.79 1.63 2nlwA9 LYS 35 HG2 -1.11 -0.07 0.02 -0.04 1.46 0.26 2nlwA9 LYS 35 HG3 -0.36 0.23 0.08 -0.04 1.46 1.37 2nlwA9 LYS 35 HD2 -0.18 -0.01 0.01 -0.04 1.69 1.47 2nlwA9 LYS 35 HD3 -0.22 -0.01 0.00 -0.04 1.68 1.41 2nlwA9 LYS 35 HE2 -0.39 -0.01 -0.02 -0.04 2.99 2.53 2nlwA9 LYS 35 HE3 -0.24 -0.03 -0.09 -0.04 2.99 2.59 2nlwA9 ASN 36 H 0.00 0.21 -0.79 -0.55 8.53 7.40 2nlwA9 ASN 36 HA -0.00 0.06 0.28 -0.75 4.76 4.34 2nlwA9 ASN 36 HB2 -0.04 0.02 0.07 -0.04 2.88 2.89 2nlwA9 ASN 36 HB3 -0.00 0.15 0.17 -0.04 2.79 3.06 2nlwA9 ASN 36 HD21 -0.05 -0.00 0.00 -0.04 7.03 6.94 2nlwA9 ASN 36 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.67 2nlwA9 VAL 37 H 0.05 0.50 -0.03 -0.55 8.24 8.21 2nlwA9 VAL 37 HA 0.06 0.06 0.46 -0.75 4.13 3.95 2nlwA9 VAL 37 HB 0.03 0.04 0.13 -0.04 2.12 2.29 2nlwA9 VAL 37 HG13 0.05 0.03 0.08 -0.04 0.97 1.09 2nlwA9 VAL 37 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 2nlwA9 ILE 38 H 0.16 0.52 -0.28 -0.55 8.25 8.10 2nlwA9 ILE 38 HA 0.20 0.02 0.40 -0.75 4.18 4.05 2nlwA9 ILE 38 HB 0.34 0.15 0.10 -0.04 1.89 2.44 2nlwA9 ILE 38 HG12 0.21 0.42 -0.07 -0.04 1.49 2.01 2nlwA9 ILE 38 HG13 0.39 -0.07 -0.11 -0.04 1.21 1.38 2nlwA9 ILE 38 HG23 0.23 -0.02 -0.18 -0.04 0.93 0.92 2nlwA9 ILE 38 HD13 0.23 -0.02 -0.07 -0.04 0.88 0.98 2nlwA9 HIS 39 H 0.34 0.57 -0.11 -0.55 8.41 8.67 2nlwA9 HIS 39 HA 0.09 -0.03 0.29 -0.75 4.63 4.23 2nlwA9 HIS 39 HB2 0.04 0.13 0.16 -0.04 3.26 3.55 2nlwA9 HIS 39 HB3 0.03 -0.02 -0.01 -0.04 3.20 3.15 2nlwA9 HIS 39 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.88 2nlwA9 HIS 39 HE1 0.14 -0.06 -0.05 -0.04 7.75 7.74 2nlwA9 LYS 40 H 0.15 0.36 -0.47 -0.55 8.42 7.91 2nlwA9 LYS 40 HA 0.08 0.04 0.40 -0.75 4.32 4.08 2nlwA9 LYS 40 HB2 0.06 0.10 0.12 -0.04 1.87 2.11 2nlwA9 LYS 40 HB3 0.05 0.08 0.18 -0.04 1.79 2.06 2nlwA9 LYS 40 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 2nlwA9 LYS 40 HG3 0.03 0.00 -0.12 -0.04 1.46 1.33 2nlwA9 LYS 40 HD2 0.04 0.01 0.07 -0.04 1.69 1.77 2nlwA9 LYS 40 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 2nlwA9 LYS 40 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2nlwA9 LYS 40 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2nlwA9 ILE 41 H 0.04 0.73 0.05 -0.55 8.25 8.52 2nlwA9 ILE 41 HA -0.05 0.01 0.41 -0.75 4.18 3.80 2nlwA9 ILE 41 HB -0.29 0.06 0.20 -0.04 1.89 1.82 2nlwA9 ILE 41 HG12 -0.01 0.25 0.13 -0.04 1.49 1.82 2nlwA9 ILE 41 HG13 -0.07 -0.07 0.00 -0.04 1.21 1.04 2nlwA9 ILE 41 HG23 -0.45 -0.02 -0.13 -0.04 0.93 0.28 2nlwA9 ILE 41 HD13 -0.01 -0.02 0.02 -0.04 0.88 0.83 2nlwA9 PHE 42 H 0.15 0.71 -0.14 -0.55 8.34 8.51 2nlwA9 PHE 42 HA 0.41 0.05 0.25 -0.75 4.62 4.58 2nlwA9 PHE 42 HB2 -0.02 0.14 -0.01 -0.04 3.15 3.22 2nlwA9 PHE 42 HB3 0.20 -0.08 0.03 -0.04 3.06 3.17 2nlwA9 PHE 42 HD2 -0.13 0.09 -0.05 -0.04 7.28 7.15 2nlwA9 PHE 42 HE2 -0.22 -0.01 -0.09 -0.04 7.38 7.02 2nlwA9 PHE 42 HZ -0.43 0.00 -0.10 -0.04 7.32 6.75 2nlwA9 SER 43 H 0.15 0.42 -0.72 -0.55 8.46 7.76 2nlwA9 SER 43 HA 0.19 0.26 0.66 -0.75 4.49 4.85 2nlwA9 SER 43 HB2 0.07 0.21 0.17 -0.04 3.95 4.36 2nlwA9 SER 43 HB3 0.07 -0.11 0.16 -0.04 3.93 4.01 2nlwA9 LYS 44 H 0.08 0.43 -0.30 -0.55 8.42 8.07 2nlwA9 LYS 44 HA -0.09 0.07 0.49 -0.75 4.32 4.02 2nlwA9 LYS 44 HB2 -0.45 0.01 0.02 -0.04 1.87 1.41 2nlwA9 LYS 44 HB3 -0.33 -0.05 0.10 -0.04 1.79 1.46 2nlwA9 LYS 44 HG2 -0.07 0.37 0.20 -0.04 1.46 1.92 2nlwA9 LYS 44 HG3 -0.15 -0.07 0.07 -0.04 1.46 1.26 2nlwA9 LYS 44 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.47 2nlwA9 LYS 44 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.57 2nlwA9 LYS 44 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.84 2nlwA9 LYS 44 HE3 -0.13 0.00 0.06 -0.04 2.99 2.88 2nlwA9 PHE 45 H 0.29 0.40 -0.53 -0.55 8.34 7.95 2nlwA9 PHE 45 HA -0.04 0.16 0.76 -0.75 4.62 4.74 2nlwA9 PHE 45 HB2 0.05 0.14 -0.02 -0.04 3.15 3.28 2nlwA9 PHE 45 HB3 -0.22 -0.13 0.05 -0.04 3.06 2.72 2nlwA9 PHE 45 HD2 0.12 0.02 -0.03 -0.04 7.28 7.35 2nlwA9 PHE 45 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.15 2nlwA9 PHE 45 HZ -0.16 0.03 -0.08 -0.04 7.32 7.07 2nlwA9 GLY 46 H 0.13 0.41 -0.44 -0.55 8.43 7.99 2nlwA9 GLY 46 HA2 0.06 0.03 0.23 -0.51 4.01 3.82 2nlwA9 GLY 46 HA3 0.05 0.08 0.93 -0.51 4.01 4.56 2nlwA9 LYS 47 H 0.14 0.08 0.15 -0.55 8.42 8.23 2nlwA9 LYS 47 HA 0.08 0.19 0.83 -0.75 4.32 4.66 2nlwA9 LYS 47 HB2 0.05 0.02 0.05 -0.04 1.87 1.95 2nlwA9 LYS 47 HB3 0.05 -0.09 0.11 -0.04 1.79 1.82 2nlwA9 LYS 47 HG2 0.00 0.10 -0.42 -0.04 1.46 1.10 2nlwA9 LYS 47 HG3 0.02 0.02 0.00 -0.04 1.46 1.47 2nlwA9 LYS 47 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2nlwA9 LYS 47 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.55 2nlwA9 LYS 47 HE2 0.00 0.06 -0.05 -0.04 2.99 2.96 2nlwA9 LYS 47 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2nlwA9 ILE 48 H -0.02 0.21 0.11 -0.55 8.25 8.00 2nlwA9 ILE 48 HA -0.72 0.05 0.44 -0.75 4.18 3.19 2nlwA9 ILE 48 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 2nlwA9 ILE 48 HG12 -0.02 0.05 0.02 -0.04 1.49 1.50 2nlwA9 ILE 48 HG13 -0.14 -0.04 0.02 -0.04 1.21 1.00 2nlwA9 ILE 48 HG23 -0.61 -0.02 -0.19 -0.04 0.93 0.07 2nlwA9 ILE 48 HD13 -0.28 -0.04 -0.31 -0.04 0.88 0.20 2nlwA9 THR 49 H -0.34 0.38 0.53 -0.55 8.28 8.31 2nlwA9 THR 49 HA -0.06 0.11 0.73 -0.75 4.39 4.42 2nlwA9 THR 49 HB -0.08 0.09 -0.03 -0.04 4.32 4.26 2nlwA9 THR 49 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.12 2nlwA9 ASN 50 H -0.29 0.62 0.38 -0.55 8.53 8.70 2nlwA9 ASN 50 HA -0.23 0.14 0.66 -0.75 4.76 4.57 2nlwA9 ASN 50 HB2 -0.18 -0.07 -0.04 -0.04 2.88 2.55 2nlwA9 ASN 50 HB3 -0.88 0.01 0.01 -0.04 2.79 1.89 2nlwA9 ASN 50 HD21 0.12 -0.05 -0.11 -0.04 7.03 6.95 2nlwA9 ASN 50 HD22 0.07 0.00 -0.07 -0.04 7.74 7.71 2nlwA9 ASP 51 H -0.55 0.39 0.27 -0.55 8.40 7.97 2nlwA9 ASP 51 HA -0.57 0.49 0.66 -0.75 4.63 4.46 2nlwA9 ASP 51 HB2 -0.50 0.05 -0.07 -0.04 2.71 2.15 2nlwA9 ASP 51 HB3 -0.10 -0.00 -0.03 -0.04 2.70 2.54 2nlwA9 PHE 52 H -0.33 0.16 0.15 -0.55 8.34 7.76 2nlwA9 PHE 52 HA 0.09 0.17 0.95 -0.75 4.62 5.08 2nlwA9 PHE 52 HB2 0.15 -0.03 0.15 -0.04 3.15 3.38 2nlwA9 PHE 52 HB3 0.07 0.04 -0.02 -0.04 3.06 3.11 2nlwA9 PHE 52 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 2nlwA9 PHE 52 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 2nlwA9 PHE 52 HZ -0.04 0.02 -0.08 -0.04 7.32 7.18 2nlwA9 TYR 53 H 0.42 0.22 0.13 -0.55 8.29 8.50 2nlwA9 TYR 53 HA 0.00 0.22 1.03 -0.75 4.56 5.06 2nlwA9 TYR 53 HB2 0.01 0.00 0.10 -0.04 3.06 3.13 2nlwA9 TYR 53 HB3 -0.03 0.10 0.11 -0.04 2.98 3.12 2nlwA9 TYR 53 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 2nlwA9 TYR 53 HE2 0.03 0.04 -0.12 -0.04 6.85 6.76 2nlwA9 PRO 54 HA 0.06 0.11 0.64 -0.51 4.44 4.73 2nlwA9 PRO 54 HB2 -0.03 0.04 0.15 -0.04 2.28 2.40 2nlwA9 PRO 54 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 2nlwA9 PRO 54 HG2 -0.56 -0.03 0.05 -0.04 2.03 1.45 2nlwA9 PRO 54 HG3 -0.78 0.03 0.05 -0.04 2.03 1.29 2nlwA9 PRO 54 HD2 -0.20 0.17 0.38 -0.04 3.68 3.99 2nlwA9 PRO 54 HD3 -0.08 0.23 0.24 -0.04 3.65 4.00 2nlwA9 GLU 55 H 0.03 0.22 0.20 -0.55 8.60 8.50 2nlwA9 GLU 55 HA 0.01 0.20 0.08 -0.75 4.29 3.83 2nlwA9 GLU 55 HB2 0.01 0.01 0.04 -0.04 2.09 2.11 2nlwA9 GLU 55 HB3 0.02 0.19 -0.06 -0.04 1.99 2.09 2nlwA9 GLU 55 HG2 0.02 -0.16 -0.32 -0.04 2.34 1.84 2nlwA9 GLU 55 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.21 2nlwA9 GLU 56 H 0.02 0.39 -0.04 -0.55 8.60 8.43 2nlwA9 GLU 56 HA 0.03 0.17 0.85 -0.75 4.29 4.58 2nlwA9 GLU 56 HB2 0.04 0.06 -0.11 -0.04 2.09 2.04 2nlwA9 GLU 56 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 2nlwA9 GLU 56 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 2nlwA9 GLU 56 HG3 0.02 -0.01 -0.12 -0.04 2.34 2.19 2nlwA9 ASP 57 H 0.02 0.25 0.05 -0.55 8.40 8.18 2nlwA9 ASP 57 HA 0.01 0.08 0.30 -0.75 4.63 4.26 2nlwA9 ASP 57 HB2 0.01 0.01 -0.02 -0.04 2.71 2.67 2nlwA9 ASP 57 HB3 0.01 0.13 -0.16 -0.04 2.70 2.64 2nlwA9 GLY 58 H 0.01 -0.03 -0.64 -0.55 8.43 7.22 2nlwA9 GLY 58 HA2 0.00 0.01 0.23 -0.51 4.01 3.75 2nlwA9 GLY 58 HA3 0.00 0.16 0.67 -0.51 4.01 4.33 2nlwA9 LYS 59 H 0.01 0.33 -0.26 -0.55 8.42 7.95 2nlwA9 LYS 59 HA 0.01 0.16 0.76 -0.75 4.32 4.50 2nlwA9 LYS 59 HB2 0.02 0.32 0.15 -0.04 1.87 2.31 2nlwA9 LYS 59 HB3 0.02 -0.04 0.19 -0.04 1.79 1.91 2nlwA9 LYS 59 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 2nlwA9 LYS 59 HG3 0.01 -0.02 0.02 -0.04 1.46 1.42 2nlwA9 LYS 59 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.52 2nlwA9 LYS 59 HD3 0.01 -0.10 -0.56 -0.04 1.68 0.99 2nlwA9 LYS 59 HE2 0.01 0.07 -0.07 -0.04 2.99 2.96 2nlwA9 LYS 59 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2nlwA9 THR 60 H 0.02 0.12 0.17 -0.55 8.28 8.04 2nlwA9 THR 60 HA 0.02 0.05 0.43 -0.75 4.39 4.13 2nlwA9 THR 60 HB 0.03 0.00 0.13 -0.04 4.32 4.44 2nlwA9 THR 60 HG23 0.03 0.08 0.07 -0.04 1.22 1.36 2nlwA9 LYS 61 H 0.02 0.17 0.21 -0.55 8.42 8.26 2nlwA9 LYS 61 HA 0.04 0.16 0.77 -0.75 4.32 4.55 2nlwA9 LYS 61 HB2 -0.18 -0.06 0.06 -0.04 1.87 1.65 2nlwA9 LYS 61 HB3 -0.10 -0.01 0.03 -0.04 1.79 1.66 2nlwA9 LYS 61 HG2 -0.11 0.09 -0.17 -0.04 1.46 1.23 2nlwA9 LYS 61 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 2nlwA9 LYS 61 HD2 0.03 -0.12 0.09 -0.04 1.69 1.64 2nlwA9 LYS 61 HD3 -0.01 0.09 0.04 -0.04 1.68 1.76 2nlwA9 LYS 61 HE2 0.12 -0.11 -0.00 -0.04 2.99 2.96 2nlwA9 LYS 61 HE3 0.12 0.07 0.05 -0.04 2.99 3.20 2nlwA9 GLY 62 H 0.18 0.18 0.12 -0.55 8.43 8.37 2nlwA9 GLY 62 HA2 0.07 0.22 0.97 -0.51 4.01 4.76 2nlwA9 GLY 62 HA3 0.12 0.05 0.41 -0.51 4.01 4.08 2nlwA9 TYR 63 H -0.03 0.22 -0.13 -0.55 8.29 7.79 2nlwA9 TYR 63 HA -0.09 0.40 0.61 -0.75 4.56 4.74 2nlwA9 TYR 63 HB2 -0.29 0.07 0.12 -0.04 3.06 2.93 2nlwA9 TYR 63 HB3 -0.08 0.09 0.04 -0.04 2.98 2.99 2nlwA9 TYR 63 HD2 -0.18 -0.08 -0.17 -0.04 7.15 6.68 2nlwA9 TYR 63 HE2 0.18 -0.00 -0.03 -0.04 6.85 6.95 2nlwA9 ILE 64 H -0.22 0.43 0.32 -0.55 8.25 8.23 2nlwA9 ILE 64 HA -0.32 0.25 0.62 -0.75 4.18 3.98 2nlwA9 ILE 64 HB -0.59 -0.10 0.05 -0.04 1.89 1.21 2nlwA9 ILE 64 HG12 -0.09 0.01 -0.09 -0.04 1.49 1.28 2nlwA9 ILE 64 HG13 -0.32 -0.02 -0.32 -0.04 1.21 0.52 2nlwA9 ILE 64 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.71 2nlwA9 ILE 64 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 2nlwA9 PHE 65 H -0.20 0.09 0.14 -0.55 8.34 7.81 2nlwA9 PHE 65 HA -0.04 0.41 1.09 -0.75 4.62 5.33 2nlwA9 PHE 65 HB2 0.29 -0.06 0.13 -0.04 3.15 3.47 2nlwA9 PHE 65 HB3 0.16 0.01 -0.09 -0.04 3.06 3.10 2nlwA9 PHE 65 HD2 0.21 0.09 -0.06 -0.04 7.28 7.49 2nlwA9 PHE 65 HE2 0.25 0.01 -0.07 -0.04 7.38 7.52 2nlwA9 PHE 65 HZ 0.17 -0.00 -0.06 -0.04 7.32 7.39 2nlwA9 LEU 66 H -0.12 0.54 0.28 -0.55 8.37 8.52 2nlwA9 LEU 66 HA -0.40 0.17 0.77 -0.75 4.35 4.14 2nlwA9 LEU 66 HB2 -0.32 -0.08 0.21 -0.04 1.64 1.41 2nlwA9 LEU 66 HB3 -0.38 0.07 -0.04 -0.04 1.64 1.25 2nlwA9 LEU 66 HG -1.64 0.04 -0.06 -0.04 1.64 -0.05 2nlwA9 LEU 66 HD13 -0.55 0.02 -0.10 -0.04 0.93 0.25 2nlwA9 LEU 66 HD23 -0.89 -0.03 -0.17 -0.04 0.89 -0.24 2nlwA9 GLU 67 H -0.33 0.77 0.43 -0.55 8.60 8.92 2nlwA9 GLU 67 HA 0.08 0.31 1.21 -0.75 4.29 5.14 2nlwA9 GLU 67 HB2 0.16 -0.03 -0.08 -0.04 2.09 2.10 2nlwA9 GLU 67 HB3 -0.10 -0.07 0.09 -0.04 1.99 1.87 2nlwA9 GLU 67 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.13 2nlwA9 GLU 67 HG3 0.05 0.08 0.05 -0.04 2.34 2.48 2nlwA9 TYR 68 H 0.24 0.65 0.40 -0.55 8.29 9.03 2nlwA9 TYR 68 HA -0.15 0.09 1.10 -0.75 4.56 4.85 2nlwA9 TYR 68 HB2 -1.32 -0.01 0.07 -0.04 3.06 1.76 2nlwA9 TYR 68 HB3 -0.38 -0.04 0.25 -0.04 2.98 2.76 2nlwA9 TYR 68 HD2 -0.19 0.04 -0.33 -0.04 7.15 6.63 2nlwA9 TYR 68 HE2 -0.07 0.08 -0.40 -0.04 6.85 6.41 2nlwA9 ALA 69 H 0.05 0.26 0.24 -0.55 8.40 8.41 2nlwA9 ALA 69 HA 0.09 0.21 0.87 -0.75 4.34 4.76 2nlwA9 ALA 69 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2nlwA9 SER 70 H 0.00 -0.03 -0.07 -0.55 8.46 7.82 2nlwA9 SER 70 HA 0.06 0.14 0.39 -0.75 4.49 4.33 2nlwA9 SER 70 HB2 -0.05 -0.07 0.21 -0.04 3.95 4.00 2nlwA9 SER 70 HB3 -0.44 -0.07 0.14 -0.04 3.93 3.51 2nlwA9 PRO 71 HA 0.04 0.07 0.25 -0.51 4.44 4.30 2nlwA9 PRO 71 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 2nlwA9 PRO 71 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2nlwA9 PRO 71 HG2 0.04 0.05 -0.01 -0.04 2.03 2.06 2nlwA9 PRO 71 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2nlwA9 PRO 71 HD2 0.05 0.04 0.25 -0.04 3.68 3.98 2nlwA9 PRO 71 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 2nlwA9 ALA 72 H 0.09 0.80 0.40 -0.55 8.40 9.15 2nlwA9 ALA 72 HA -0.26 0.16 0.56 -0.75 4.34 4.05 2nlwA9 ALA 72 HB3 -0.05 0.04 0.30 -0.04 1.41 1.66 2nlwA9 HIS 73 H -0.45 0.27 0.10 -0.55 8.41 7.78 2nlwA9 HIS 73 HA -0.04 0.17 0.44 -0.75 4.63 4.45 2nlwA9 HIS 73 HB2 -0.28 0.13 0.04 -0.04 3.26 3.11 2nlwA9 HIS 73 HB3 -0.17 0.04 0.04 -0.04 3.20 3.07 2nlwA9 HIS 73 HD2 -0.45 0.01 -0.27 -0.04 6.97 6.22 2nlwA9 HIS 73 HE1 0.04 0.14 0.11 -0.04 7.75 8.00 2nlwA9 ALA 74 H -0.98 0.22 -0.08 -0.55 8.40 7.02 2nlwA9 ALA 74 HA -0.10 0.07 0.31 -0.75 4.34 3.86 2nlwA9 ALA 74 HB3 -0.17 0.05 -0.18 -0.04 1.41 1.06 2nlwA9 VAL 75 H -0.18 0.02 -0.57 -0.55 8.24 6.96 2nlwA9 VAL 75 HA -0.04 0.06 0.24 -0.75 4.13 3.64 2nlwA9 VAL 75 HB -0.06 0.34 -0.02 -0.04 2.12 2.34 2nlwA9 VAL 75 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 2nlwA9 VAL 75 HG23 -0.08 -0.04 -0.13 -0.04 0.95 0.66 2nlwA9 ASP 76 H -0.01 0.20 -0.61 -0.55 8.40 7.42 2nlwA9 ASP 76 HA 0.03 0.14 0.68 -0.75 4.63 4.72 2nlwA9 ASP 76 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 2nlwA9 ASP 76 HB3 0.12 0.13 0.15 -0.04 2.70 3.06 2nlwA9 ALA 77 H 0.07 0.48 -0.01 -0.55 8.40 8.39 2nlwA9 ALA 77 HA 0.20 0.01 0.30 -0.75 4.34 4.10 2nlwA9 ALA 77 HB3 -0.15 0.02 0.06 -0.04 1.41 1.31 2nlwA9 VAL 78 H 0.01 0.73 -0.13 -0.55 8.24 8.30 2nlwA9 VAL 78 HA 0.04 0.05 0.32 -0.75 4.13 3.79 2nlwA9 VAL 78 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 2nlwA9 VAL 78 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 2nlwA9 VAL 78 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.88 2nlwA9 LYS 79 H 0.03 0.23 -0.53 -0.55 8.42 7.61 2nlwA9 LYS 79 HA 0.03 0.09 0.54 -0.75 4.32 4.22 2nlwA9 LYS 79 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 2nlwA9 LYS 79 HB3 0.02 0.09 0.12 -0.04 1.79 1.98 2nlwA9 LYS 79 HG2 0.01 -0.02 0.10 -0.04 1.46 1.52 2nlwA9 LYS 79 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 2nlwA9 LYS 79 HD2 0.02 0.06 -0.22 -0.04 1.69 1.51 2nlwA9 LYS 79 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 2nlwA9 LYS 79 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2nlwA9 LYS 79 HE3 0.01 0.06 -0.02 -0.04 2.99 3.01 2nlwA9 ASN 80 H 0.06 0.33 -0.09 -0.55 8.53 8.28 2nlwA9 ASN 80 HA 0.04 0.17 0.79 -0.75 4.76 5.01 2nlwA9 ASN 80 HB2 0.08 0.01 0.02 -0.04 2.88 2.94 2nlwA9 ASN 80 HB3 0.02 -0.04 -0.05 -0.04 2.79 2.68 2nlwA9 ASN 80 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.92 2nlwA9 ASN 80 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.64 2nlwA9 ALA 81 H 0.11 0.61 0.17 -0.55 8.40 8.74 2nlwA9 ALA 81 HA 0.11 0.13 0.32 -0.75 4.34 4.14 2nlwA9 ALA 81 HB3 0.21 -0.02 0.06 -0.04 1.41 1.63 2nlwA9 ASP 82 H 0.12 0.16 -0.42 -0.55 8.40 7.72 2nlwA9 ASP 82 HA 0.15 -0.19 0.69 -0.75 4.63 4.52 2nlwA9 ASP 82 HB2 0.08 0.17 0.21 -0.04 2.71 3.13 2nlwA9 ASP 82 HB3 0.08 0.07 0.13 -0.04 2.70 2.93 2nlwA9 GLY 83 H 0.19 0.68 0.63 -0.55 8.43 9.38 2nlwA9 GLY 83 HA2 0.08 -0.04 0.06 -0.51 4.01 3.59 2nlwA9 GLY 83 HA3 0.09 0.07 0.38 -0.51 4.01 4.03 2nlwA9 TYR 84 H 0.26 0.41 0.18 -0.55 8.29 8.58 2nlwA9 TYR 84 HA 0.08 0.24 1.15 -0.75 4.56 5.28 2nlwA9 TYR 84 HB2 0.11 0.00 0.04 -0.04 3.06 3.16 2nlwA9 TYR 84 HB3 0.11 0.10 -0.05 -0.04 2.98 3.10 2nlwA9 TYR 84 HD2 0.17 0.28 0.01 -0.04 7.15 7.57 2nlwA9 TYR 84 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.78 2nlwA9 LYS 85 H 0.14 0.20 0.12 -0.55 8.42 8.33 2nlwA9 LYS 85 HA -0.08 0.20 0.90 -0.75 4.32 4.59 2nlwA9 LYS 85 HB2 -0.01 -0.02 -0.21 -0.04 1.87 1.59 2nlwA9 LYS 85 HB3 -0.01 0.00 -0.12 -0.04 1.79 1.62 2nlwA9 LYS 85 HG2 0.06 0.01 0.09 -0.04 1.46 1.58 2nlwA9 LYS 85 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.34 2nlwA9 LYS 85 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 2nlwA9 LYS 85 HD3 0.07 0.00 0.08 -0.04 1.68 1.80 2nlwA9 LYS 85 HE2 0.05 0.06 0.04 -0.04 2.99 3.11 2nlwA9 LYS 85 HE3 0.07 -0.02 0.06 -0.04 2.99 3.06 2nlwA9 LEU 86 H -0.06 0.79 0.34 -0.55 8.37 8.90 2nlwA9 LEU 86 HA 0.11 0.15 0.88 -0.75 4.35 4.74 2nlwA9 LEU 86 HB2 0.12 -0.09 0.31 -0.04 1.64 1.93 2nlwA9 LEU 86 HB3 0.12 -0.04 0.08 -0.04 1.64 1.77 2nlwA9 LEU 86 HG 0.14 0.07 0.02 -0.04 1.64 1.82 2nlwA9 LEU 86 HD13 0.19 -0.02 0.02 -0.04 0.93 1.08 2nlwA9 LEU 86 HD23 0.27 0.01 -0.06 -0.04 0.89 1.07 2nlwA9 ASP 87 H 0.02 0.31 0.27 -0.55 8.40 8.46 2nlwA9 ASP 87 HA -0.02 0.15 0.38 -0.75 4.63 4.38 2nlwA9 ASP 87 HB2 0.03 0.22 -0.19 -0.04 2.71 2.74 2nlwA9 ASP 87 HB3 0.05 -0.05 -0.12 -0.04 2.70 2.54 2nlwA9 LYS 88 H -0.08 0.18 0.09 -0.55 8.42 8.06 2nlwA9 LYS 88 HA -0.12 0.08 0.39 -0.75 4.32 3.91 2nlwA9 LYS 88 HB2 -0.39 0.03 -0.20 -0.04 1.87 1.27 2nlwA9 LYS 88 HB3 -0.27 0.04 0.14 -0.04 1.79 1.66 2nlwA9 LYS 88 HG2 -0.07 0.05 0.06 -0.04 1.46 1.45 2nlwA9 LYS 88 HG3 -0.06 -0.03 -0.02 -0.04 1.46 1.31 2nlwA9 LYS 88 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2nlwA9 LYS 88 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2nlwA9 LYS 88 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2nlwA9 LYS 88 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 2nlwA9 GLN 89 H -0.71 0.14 0.36 -0.55 8.47 7.71 2nlwA9 GLN 89 HA -0.15 0.22 0.80 -0.75 4.36 4.48 2nlwA9 GLN 89 HB2 -0.09 0.03 0.11 -0.04 2.15 2.15 2nlwA9 GLN 89 HB3 -0.14 -0.04 -0.05 -0.04 2.02 1.75 2nlwA9 GLN 89 HG2 -0.36 -0.09 0.04 -0.04 2.40 1.95 2nlwA9 GLN 89 HG3 -0.05 0.09 -0.33 -0.04 2.39 2.07 2nlwA9 GLN 89 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2nlwA9 GLN 89 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 2nlwA9 HIS 90 H -0.44 0.50 0.12 -0.55 8.41 8.04 2nlwA9 HIS 90 HA -0.29 0.23 0.21 -0.75 4.63 4.03 2nlwA9 HIS 90 HB2 -0.19 -0.18 0.34 -0.04 3.26 3.19 2nlwA9 HIS 90 HB3 -0.41 0.07 0.04 -0.04 3.20 2.85 2nlwA9 HIS 90 HD2 -0.10 0.23 -0.26 -0.04 6.97 6.80 2nlwA9 HIS 90 HE1 -0.01 0.03 0.02 -0.04 7.75 7.75 2nlwA9 THR 91 H -0.25 0.45 0.31 -0.55 8.28 8.23 2nlwA9 THR 91 HA -0.25 0.21 0.79 -0.75 4.39 4.39 2nlwA9 THR 91 HB -0.09 0.00 0.04 -0.04 4.32 4.24 2nlwA9 THR 91 HG23 -0.02 -0.03 -0.43 -0.04 1.22 0.69 2nlwA9 PHE 92 H -0.33 0.65 0.20 -0.55 8.34 8.31 2nlwA9 PHE 92 HA -0.06 0.36 0.47 -0.75 4.62 4.63 2nlwA9 PHE 92 HB2 -0.52 0.02 0.25 -0.04 3.15 2.85 2nlwA9 PHE 92 HB3 -0.01 -0.06 -0.02 -0.04 3.06 2.94 2nlwA9 PHE 92 HD2 -0.73 0.07 -0.08 -0.04 7.28 6.50 2nlwA9 PHE 92 HE2 -0.08 -0.05 -0.05 -0.04 7.38 7.15 2nlwA9 PHE 92 HZ -0.07 -0.05 -0.01 -0.04 7.32 7.15 2nlwA9 ARG 93 H 0.07 0.52 0.46 -0.55 8.46 8.96 2nlwA9 ARG 93 HA 0.10 0.02 1.09 -0.75 4.34 4.80 2nlwA9 ARG 93 HB2 0.04 -0.05 0.19 -0.04 1.90 2.05 2nlwA9 ARG 93 HB3 0.05 0.00 0.02 -0.04 1.80 1.83 2nlwA9 ARG 93 HG2 0.02 -0.02 0.00 -0.04 1.67 1.63 2nlwA9 ARG 93 HG3 0.04 0.01 -0.04 -0.04 1.67 1.63 2nlwA9 ARG 93 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2nlwA9 ARG 93 HD3 -0.00 0.26 0.10 -0.04 3.22 3.53 2nlwA9 VAL 94 H 0.10 0.15 0.17 -0.55 8.24 8.11 2nlwA9 VAL 94 HA 0.09 0.42 1.09 -0.75 4.13 4.97 2nlwA9 VAL 94 HB 0.10 0.03 -0.00 -0.04 2.12 2.21 2nlwA9 VAL 94 HG13 0.04 -0.04 -0.27 -0.04 0.97 0.67 2nlwA9 VAL 94 HG23 0.17 0.02 -0.34 -0.04 0.95 0.77 2nlwA9 ASN 95 H 0.06 0.48 0.31 -0.55 8.53 8.84 2nlwA9 ASN 95 HA 0.05 0.20 0.97 -0.75 4.76 5.23 2nlwA9 ASN 95 HB2 0.04 0.01 0.03 -0.04 2.88 2.91 2nlwA9 ASN 95 HB3 0.04 0.03 0.05 -0.04 2.79 2.88 2nlwA9 ASN 95 HD21 0.06 -0.04 -0.07 -0.04 7.03 6.93 2nlwA9 ASN 95 HD22 0.06 -0.03 -0.09 -0.04 7.74 7.64 2nlwA9 LEU 96 H 0.07 0.09 0.14 -0.55 8.37 8.12 2nlwA9 LEU 96 HA 0.11 0.19 0.57 -0.75 4.35 4.47 2nlwA9 LEU 96 HB2 0.12 -0.18 0.28 -0.04 1.64 1.82 2nlwA9 LEU 96 HB3 0.05 0.16 0.14 -0.04 1.64 1.95 2nlwA9 LEU 96 HG 0.12 -0.06 -0.19 -0.04 1.64 1.46 2nlwA9 LEU 96 HD13 0.09 0.00 0.11 -0.04 0.93 1.09 2nlwA9 LEU 96 HD23 0.04 0.02 0.07 -0.04 0.89 0.98 2nlwA9 PHE 97 H 0.28 0.11 0.22 -0.55 8.34 8.39 2nlwA9 PHE 97 HA 0.15 0.29 0.46 -0.75 4.62 4.77 2nlwA9 PHE 97 HB2 0.10 0.09 0.07 -0.04 3.15 3.37 2nlwA9 PHE 97 HB3 0.12 -0.19 0.11 -0.04 3.06 3.06 2nlwA9 PHE 97 HD2 0.10 -0.05 -0.04 -0.04 7.28 7.25 2nlwA9 PHE 97 HE2 -0.34 0.05 -0.05 -0.04 7.38 7.00 2nlwA9 PHE 97 HZ -0.28 0.05 -0.04 -0.04 7.32 7.01 2nlwA9 THR 98 H 0.23 -0.00 -0.12 -0.55 8.28 7.84 2nlwA9 THR 98 HA 0.25 0.05 0.28 -0.75 4.39 4.22 2nlwA9 THR 98 HB -0.07 0.17 -0.07 -0.04 4.32 4.30 2nlwA9 THR 98 HG23 0.03 0.01 0.01 -0.04 1.22 1.24 2nlwA9 ASP 99 H -0.15 0.33 -1.15 -0.55 8.40 6.89 2nlwA9 ASP 99 HA -0.31 0.21 0.70 -0.75 4.63 4.48 2nlwA9 ASP 99 HB2 -0.37 0.07 0.04 -0.04 2.71 2.40 2nlwA9 ASP 99 HB3 -0.19 -0.09 0.01 -0.04 2.70 2.39 2nlwA9 PHE 100 H 0.38 -0.12 -0.19 -0.55 8.34 7.85 2nlwA9 PHE 100 HA 0.18 -0.15 0.29 -0.75 4.62 4.19 2nlwA9 PHE 100 HB2 0.06 0.04 -0.07 -0.04 3.15 3.13 2nlwA9 PHE 100 HB3 0.09 -0.12 -0.02 -0.04 3.06 2.97 2nlwA9 PHE 100 HD2 0.04 -0.16 -0.20 -0.04 7.28 6.92 2nlwA9 PHE 100 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 2nlwA9 PHE 100 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 2nlwA9 ASP 101 H 0.17 0.02 -0.08 -0.55 8.40 7.97 2nlwA9 ASP 101 HA 0.04 0.28 0.49 -0.75 4.63 4.69 2nlwA9 ASP 101 HB2 0.09 -0.02 -0.01 -0.04 2.71 2.72 2nlwA9 ASP 101 HB3 0.03 -0.05 0.17 -0.04 2.70 2.81 2nlwA9 LYS 102 H 0.13 0.66 0.08 -0.55 8.42 8.74 2nlwA9 LYS 102 HA 0.11 0.11 0.83 -0.75 4.32 4.62 2nlwA9 LYS 102 HB2 0.18 0.05 -0.03 -0.04 1.87 2.03 2nlwA9 LYS 102 HB3 0.11 0.22 0.01 -0.04 1.79 2.09 2nlwA9 LYS 102 HG2 0.08 0.06 -0.06 -0.04 1.46 1.50 2nlwA9 LYS 102 HG3 0.08 0.01 0.01 -0.04 1.46 1.52 2nlwA9 LYS 102 HD2 0.13 -0.07 -0.65 -0.04 1.69 1.06 2nlwA9 LYS 102 HD3 0.23 0.02 -0.28 -0.04 1.68 1.61 2nlwA9 LYS 102 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2nlwA9 LYS 102 HE3 0.09 -0.30 -0.04 -0.04 2.99 2.70 2nlwA9 TYR 103 H 0.18 0.14 0.11 -0.55 8.29 8.17 2nlwA9 TYR 103 HA 0.03 0.23 0.83 -0.75 4.56 4.89 2nlwA9 TYR 103 HB2 0.02 0.08 -0.01 -0.04 3.06 3.11 2nlwA9 TYR 103 HB3 0.02 -0.02 0.05 -0.04 2.98 2.98 2nlwA9 TYR 103 HD2 0.01 -0.03 0.01 -0.04 7.15 7.10 2nlwA9 TYR 103 HE2 0.01 0.05 0.02 -0.04 6.85 6.89 2nlwA9 MET 104 H -1.05 0.14 0.11 -0.55 8.47 7.12 2nlwA9 MET 104 HA -0.18 0.11 0.40 -0.75 4.52 4.10 2nlwA9 MET 104 HB2 -0.44 0.03 0.13 -0.04 2.15 1.83 2nlwA9 MET 104 HB3 -0.73 -0.08 0.11 -0.04 2.03 1.28 2nlwA9 MET 104 HG2 -0.12 0.04 0.03 -0.04 2.63 2.54 2nlwA9 MET 104 HG3 -0.15 -0.00 0.00 -0.04 2.56 2.37 2nlwA9 MET 104 HE3 -0.03 0.00 -0.04 -0.04 2.10 2.00 2nlwA9 THR 105 H 0.05 -0.02 -0.29 -0.55 8.28 7.47 2nlwA9 THR 105 HA 0.05 0.29 0.71 -0.75 4.39 4.69 2nlwA9 THR 105 HB 0.27 -0.02 0.03 -0.04 4.32 4.56 2nlwA9 THR 105 HG23 0.07 0.02 0.02 -0.04 1.22 1.29