============================================================================= 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 3.940 6.210 -8.164 -99.200 -91.000 PHE 42 1.000 2.478 -2.711 -4.818 -99.200 -91.000 PHE 45 1.000 -2.986 -4.406 -7.337 -99.200 -91.000 PHE 52 1.000 1.426 6.928 4.568 -99.200 -91.000 TYR 53 0.840 6.593 3.189 -1.183 -99.200 -91.000 TYR 63 0.840 5.476 -2.552 8.518 -99.200 -91.000 PHE 65 1.000 0.524 -0.002 6.748 -99.200 -91.000 TYR 68 0.840 -3.637 2.353 -4.716 -99.200 -91.000 HIS 73 0.900 -8.548 2.145 -3.715 -99.200 -91.000 TYR 84 0.840 0.154 -10.211 -6.126 -99.200 -91.000 HIS 90 0.900 10.875 -9.067 -4.449 -99.200 -91.000 PHE 92 1.000 3.845 -7.499 -3.722 -99.200 -91.000 PHE 97 1.000 -4.527 1.545 8.606 -99.200 -91.000 PHE 100 1.000 -1.104 -6.494 11.337 -99.200 -91.000 TYR 103 0.840 -5.967 1.502 24.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlwA2 GLY 1 HA2 0.00 -0.01 0.19 -0.51 4.01 3.69 2nlwA2 GLY 1 HA3 0.00 -0.03 0.23 -0.51 4.01 3.70 2nlwA2 ASP 2 H 0.00 0.14 0.14 -0.55 8.40 8.13 2nlwA2 ASP 2 HA 0.00 0.14 0.84 -0.75 4.63 4.86 2nlwA2 ASP 2 HB2 0.00 -0.00 0.14 -0.04 2.71 2.81 2nlwA2 ASP 2 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 2nlwA2 VAL 3 H 0.01 0.18 0.22 -0.55 8.24 8.09 2nlwA2 VAL 3 HA 0.01 0.31 0.44 -0.75 4.13 4.13 2nlwA2 VAL 3 HB 0.01 -0.08 -0.06 -0.04 2.12 1.94 2nlwA2 VAL 3 HG13 0.01 0.04 -0.12 -0.04 0.97 0.85 2nlwA2 VAL 3 HG23 0.01 -0.00 0.15 -0.04 0.95 1.06 2nlwA2 LEU 4 H 0.01 -0.03 -0.76 -0.55 8.37 7.03 2nlwA2 LEU 4 HA 0.01 0.21 0.78 -0.75 4.35 4.60 2nlwA2 LEU 4 HB2 0.01 0.09 -0.11 -0.04 1.64 1.59 2nlwA2 LEU 4 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 2nlwA2 LEU 4 HG 0.01 -0.03 -0.05 -0.04 1.64 1.52 2nlwA2 LEU 4 HD13 0.01 -0.00 -0.17 -0.04 0.93 0.73 2nlwA2 LEU 4 HD23 0.01 0.01 0.00 -0.04 0.89 0.86 2nlwA2 LYS 5 H 0.01 0.09 -0.00 -0.55 8.42 7.96 2nlwA2 LYS 5 HA 0.01 0.11 0.42 -0.75 4.32 4.10 2nlwA2 LYS 5 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 2nlwA2 LYS 5 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2nlwA2 LYS 5 HG2 0.01 0.02 0.10 -0.04 1.46 1.55 2nlwA2 LYS 5 HG3 0.01 0.03 0.07 -0.04 1.46 1.52 2nlwA2 LYS 5 HD2 0.01 0.01 -0.11 -0.04 1.69 1.55 2nlwA2 LYS 5 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2nlwA2 LYS 5 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2nlwA2 LYS 5 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 2nlwA2 ASP 6 H 0.01 -0.04 -0.12 -0.55 8.40 7.70 2nlwA2 ASP 6 HA 0.01 0.28 0.82 -0.75 4.63 4.99 2nlwA2 ASP 6 HB2 0.01 0.02 -0.01 -0.04 2.71 2.69 2nlwA2 ASP 6 HB3 0.01 -0.14 0.15 -0.04 2.70 2.68 2nlwA2 ARG 7 H 0.01 0.30 0.01 -0.55 8.46 8.23 2nlwA2 ARG 7 HA 0.01 0.20 0.89 -0.75 4.34 4.69 2nlwA2 ARG 7 HB2 0.02 -0.05 -0.06 -0.04 1.90 1.77 2nlwA2 ARG 7 HB3 0.02 0.09 -0.06 -0.04 1.80 1.80 2nlwA2 ARG 7 HG2 0.01 0.37 -0.26 -0.04 1.67 1.74 2nlwA2 ARG 7 HG3 0.02 0.02 -0.58 -0.04 1.67 1.09 2nlwA2 ARG 7 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 2nlwA2 ARG 7 HD3 0.02 -0.08 -0.04 -0.04 3.22 3.08 2nlwA2 PRO 8 HA 0.01 0.07 0.66 -0.51 4.44 4.67 2nlwA2 PRO 8 HB2 0.01 0.01 0.00 -0.04 2.28 2.27 2nlwA2 PRO 8 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2nlwA2 PRO 8 HG2 0.01 0.01 0.08 -0.04 2.03 2.08 2nlwA2 PRO 8 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2nlwA2 PRO 8 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 2nlwA2 PRO 8 HD3 0.01 0.16 0.14 -0.04 3.65 3.92 2nlwA2 GLN 9 H 0.02 0.12 0.05 -0.55 8.47 8.12 2nlwA2 GLN 9 HA 0.02 0.16 0.46 -0.75 4.36 4.25 2nlwA2 GLN 9 HB2 0.03 0.36 0.08 -0.04 2.15 2.58 2nlwA2 GLN 9 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 2nlwA2 GLN 9 HG2 0.04 0.04 0.05 -0.04 2.40 2.49 2nlwA2 GLN 9 HG3 0.03 -0.40 0.05 -0.04 2.39 2.03 2nlwA2 GLN 9 HE21 0.04 -0.04 0.07 -0.04 6.97 6.99 2nlwA2 GLN 9 HE22 0.03 0.06 0.07 -0.04 7.69 7.81 2nlwA2 GLU 10 H 0.02 0.20 0.14 -0.55 8.60 8.42 2nlwA2 GLU 10 HA 0.01 0.13 0.42 -0.75 4.29 4.10 2nlwA2 GLU 10 HB2 0.02 -0.01 0.04 -0.04 2.09 2.11 2nlwA2 GLU 10 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2nlwA2 GLU 10 HG2 0.02 0.04 0.08 -0.04 2.34 2.43 2nlwA2 GLU 10 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 2nlwA2 ALA 11 H 0.03 0.04 -0.47 -0.55 8.40 7.45 2nlwA2 ALA 11 HA 0.04 0.06 0.76 -0.75 4.34 4.45 2nlwA2 ALA 11 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 2nlwA2 ASP 12 H 0.03 0.40 0.18 -0.55 8.40 8.46 2nlwA2 ASP 12 HA 0.02 0.12 0.41 -0.75 4.63 4.42 2nlwA2 ASP 12 HB2 0.01 -0.13 0.10 -0.04 2.71 2.64 2nlwA2 ASP 12 HB3 0.01 0.22 -0.22 -0.04 2.70 2.68 2nlwA2 GLY 13 H 0.01 0.19 0.08 -0.55 8.43 8.17 2nlwA2 GLY 13 HA2 0.02 0.06 0.35 -0.51 4.01 3.93 2nlwA2 GLY 13 HA3 0.03 0.22 0.86 -0.51 4.01 4.62 2nlwA2 ILE 14 H 0.02 0.21 -0.19 -0.55 8.25 7.75 2nlwA2 ILE 14 HA 0.01 0.09 0.56 -0.75 4.18 4.08 2nlwA2 ILE 14 HB 0.09 0.15 -0.03 -0.04 1.89 2.06 2nlwA2 ILE 14 HG12 -0.04 0.07 0.01 -0.04 1.49 1.49 2nlwA2 ILE 14 HG13 -0.03 -0.17 -0.12 -0.04 1.21 0.85 2nlwA2 ILE 14 HG23 0.13 0.03 -0.02 -0.04 0.93 1.02 2nlwA2 ILE 14 HD13 -0.07 0.01 0.10 -0.04 0.88 0.88 2nlwA2 ASP 15 H -0.04 0.17 0.17 -0.55 8.40 8.16 2nlwA2 ASP 15 HA -0.12 0.29 1.00 -0.75 4.63 5.04 2nlwA2 ASP 15 HB2 -0.08 0.08 0.04 -0.04 2.71 2.71 2nlwA2 ASP 15 HB3 -0.10 0.10 0.12 -0.04 2.70 2.77 2nlwA2 SER 16 H -0.05 0.00 0.18 -0.55 8.46 8.04 2nlwA2 SER 16 HA 0.23 0.14 0.44 -0.75 4.49 4.54 2nlwA2 SER 16 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2nlwA2 SER 16 HB3 0.11 0.18 0.26 -0.04 3.93 4.44 2nlwA2 VAL 17 H -0.04 0.04 -0.45 -0.55 8.24 7.24 2nlwA2 VAL 17 HA -0.05 0.46 1.25 -0.75 4.13 5.04 2nlwA2 VAL 17 HB -0.18 -0.13 0.02 -0.04 2.12 1.80 2nlwA2 VAL 17 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.75 2nlwA2 VAL 17 HG23 -0.35 -0.02 -0.16 -0.04 0.95 0.38 2nlwA2 ILE 18 H -0.08 0.62 0.25 -0.55 8.25 8.50 2nlwA2 ILE 18 HA -0.04 0.13 0.73 -0.75 4.18 4.24 2nlwA2 ILE 18 HB -0.06 -0.10 0.03 -0.04 1.89 1.72 2nlwA2 ILE 18 HG12 -0.49 -0.01 -0.14 -0.04 1.49 0.81 2nlwA2 ILE 18 HG13 -0.47 0.04 -0.12 -0.04 1.21 0.62 2nlwA2 ILE 18 HG23 -0.11 0.03 -0.13 -0.04 0.93 0.68 2nlwA2 ILE 18 HD13 -0.14 0.01 -0.21 -0.04 0.88 0.50 2nlwA2 VAL 19 H 0.01 0.24 0.19 -0.55 8.24 8.12 2nlwA2 VAL 19 HA -0.13 0.26 1.03 -0.75 4.13 4.54 2nlwA2 VAL 19 HB 0.10 0.30 0.13 -0.04 2.12 2.61 2nlwA2 VAL 19 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 2nlwA2 VAL 19 HG23 0.43 -0.00 -0.43 -0.04 0.95 0.91 2nlwA2 VAL 20 H -0.15 0.39 0.26 -0.55 8.24 8.19 2nlwA2 VAL 20 HA 0.03 0.47 1.01 -0.75 4.13 4.88 2nlwA2 VAL 20 HB 0.24 0.06 -0.14 -0.04 2.12 2.24 2nlwA2 VAL 20 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 2nlwA2 VAL 20 HG23 0.08 -0.05 -0.11 -0.04 0.95 0.83 2nlwA2 ASP 21 H 0.04 0.45 0.32 -0.55 8.40 8.66 2nlwA2 ASP 21 HA 0.01 0.27 1.10 -0.75 4.63 5.25 2nlwA2 ASP 21 HB2 -0.05 -0.04 0.03 -0.04 2.71 2.61 2nlwA2 ASP 21 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.78 2nlwA2 ASN 22 H 0.03 0.66 0.28 -0.55 8.53 8.96 2nlwA2 ASN 22 HA 0.01 -0.11 0.43 -0.75 4.76 4.34 2nlwA2 ASN 22 HB2 -0.01 0.05 0.07 -0.04 2.88 2.95 2nlwA2 ASN 22 HB3 0.00 -0.07 0.16 -0.04 2.79 2.84 2nlwA2 ASN 22 HD21 -0.08 0.12 0.63 -0.04 7.03 7.65 2nlwA2 ASN 22 HD22 -0.06 -0.07 0.20 -0.04 7.74 7.78 2nlwA2 VAL 23 H 0.01 0.14 -0.09 -0.55 8.24 7.75 2nlwA2 VAL 23 HA 0.03 0.14 0.52 -0.75 4.13 4.06 2nlwA2 VAL 23 HB 0.14 0.02 -0.01 -0.04 2.12 2.24 2nlwA2 VAL 23 HG13 0.26 -0.02 -0.37 -0.04 0.97 0.80 2nlwA2 VAL 23 HG23 -0.03 0.02 -0.29 -0.04 0.95 0.61 2nlwA2 PRO 24 HA -1.39 -0.13 0.37 -0.51 4.44 2.77 2nlwA2 PRO 24 HB2 -0.18 0.14 0.09 -0.04 2.28 2.29 2nlwA2 PRO 24 HB3 -0.33 -0.04 0.05 -0.04 2.02 1.66 2nlwA2 PRO 24 HG2 -0.04 0.03 0.02 -0.04 2.03 2.01 2nlwA2 PRO 24 HG3 -0.32 0.00 0.04 -0.04 2.03 1.71 2nlwA2 PRO 24 HD2 0.09 0.11 0.13 -0.04 3.68 3.96 2nlwA2 PRO 24 HD3 0.11 0.12 0.09 -0.04 3.65 3.92 2nlwA2 GLN 25 H 0.20 -0.03 0.11 -0.55 8.47 8.20 2nlwA2 GLN 25 HA 0.03 0.12 0.29 -0.75 4.36 4.05 2nlwA2 GLN 25 HB2 0.06 -0.05 0.17 -0.04 2.15 2.29 2nlwA2 GLN 25 HB3 0.16 0.02 0.11 -0.04 2.02 2.27 2nlwA2 GLN 25 HG2 0.30 -0.08 -0.02 -0.04 2.40 2.57 2nlwA2 GLN 25 HG3 0.08 0.00 -0.29 -0.04 2.39 2.14 2nlwA2 GLN 25 HE21 0.18 -0.03 -0.00 -0.04 6.97 7.07 2nlwA2 GLN 25 HE22 -0.12 -0.02 -0.00 -0.04 7.69 7.50 2nlwA2 VAL 26 H 0.02 0.22 0.16 -0.55 8.24 8.09 2nlwA2 VAL 26 HA 0.00 0.11 0.49 -0.75 4.13 3.99 2nlwA2 VAL 26 HB -0.01 0.11 -0.13 -0.04 2.12 2.05 2nlwA2 VAL 26 HG13 0.00 0.01 -0.22 -0.04 0.97 0.71 2nlwA2 VAL 26 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 2nlwA2 GLY 27 H 0.01 0.15 0.03 -0.55 8.43 8.07 2nlwA2 GLY 27 HA2 0.01 0.27 0.81 -0.51 4.01 4.58 2nlwA2 GLY 27 HA3 0.01 0.07 0.31 -0.51 4.01 3.88 2nlwA2 PRO 28 HA 0.00 0.02 0.33 -0.51 4.44 4.28 2nlwA2 PRO 28 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 2nlwA2 PRO 28 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2nlwA2 PRO 28 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 2nlwA2 PRO 28 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2nlwA2 PRO 28 HD2 0.00 0.09 0.20 -0.04 3.68 3.94 2nlwA2 PRO 28 HD3 0.00 0.18 0.13 -0.04 3.65 3.93 2nlwA2 ASP 29 H 0.00 0.14 0.23 -0.55 8.40 8.23 2nlwA2 ASP 29 HA 0.00 -0.03 0.37 -0.75 4.63 4.22 2nlwA2 ASP 29 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 2nlwA2 ASP 29 HB3 0.00 0.22 0.07 -0.04 2.70 2.95 2nlwA2 ARG 30 H 0.00 0.40 -0.02 -0.55 8.46 8.29 2nlwA2 ARG 30 HA -0.00 0.22 0.92 -0.75 4.34 4.72 2nlwA2 ARG 30 HB2 0.00 -0.01 0.05 -0.04 1.90 1.89 2nlwA2 ARG 30 HB3 0.00 -0.06 0.12 -0.04 1.80 1.82 2nlwA2 ARG 30 HG2 0.00 0.03 -0.09 -0.04 1.67 1.56 2nlwA2 ARG 30 HG3 0.00 0.22 -0.49 -0.04 1.67 1.37 2nlwA2 ARG 30 HD2 0.00 0.05 -0.07 -0.04 3.22 3.16 2nlwA2 ARG 30 HD3 0.01 -0.10 -0.07 -0.04 3.22 3.02 2nlwA2 LEU 31 H -0.00 0.08 0.06 -0.55 8.37 7.96 2nlwA2 LEU 31 HA -0.02 0.16 0.26 -0.75 4.35 4.00 2nlwA2 LEU 31 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 2nlwA2 LEU 31 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 2nlwA2 LEU 31 HG -0.01 0.02 -0.06 -0.04 1.64 1.55 2nlwA2 LEU 31 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.75 2nlwA2 LEU 31 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2nlwA2 GLU 32 H -0.00 0.09 -0.43 -0.55 8.60 7.71 2nlwA2 GLU 32 HA 0.00 0.11 0.29 -0.75 4.29 3.94 2nlwA2 GLU 32 HB2 -0.00 0.01 0.05 -0.04 2.09 2.10 2nlwA2 GLU 32 HB3 -0.00 0.05 -0.01 -0.04 1.99 1.99 2nlwA2 GLU 32 HG2 0.01 0.04 0.01 -0.04 2.34 2.35 2nlwA2 GLU 32 HG3 0.00 -0.08 -0.02 -0.04 2.34 2.20 2nlwA2 LYS 33 H -0.01 0.27 -0.10 -0.55 8.42 8.02 2nlwA2 LYS 33 HA -0.01 0.09 0.47 -0.75 4.32 4.12 2nlwA2 LYS 33 HB2 -0.00 0.01 0.11 -0.04 1.87 1.94 2nlwA2 LYS 33 HB3 -0.00 0.02 0.11 -0.04 1.79 1.87 2nlwA2 LYS 33 HG2 -0.00 0.13 0.12 -0.04 1.46 1.67 2nlwA2 LYS 33 HG3 -0.00 0.02 -0.13 -0.04 1.46 1.30 2nlwA2 LYS 33 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2nlwA2 LYS 33 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2nlwA2 LYS 33 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2nlwA2 LYS 33 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2nlwA2 LEU 34 H -0.03 0.24 -0.50 -0.55 8.37 7.53 2nlwA2 LEU 34 HA -0.05 0.03 0.45 -0.75 4.35 4.02 2nlwA2 LEU 34 HB2 -0.05 0.09 0.05 -0.04 1.64 1.68 2nlwA2 LEU 34 HB3 -0.07 0.07 0.05 -0.04 1.64 1.65 2nlwA2 LEU 34 HG -0.01 0.10 -0.03 -0.04 1.64 1.66 2nlwA2 LEU 34 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.68 2nlwA2 LEU 34 HD23 0.00 -0.02 -0.13 -0.04 0.89 0.71 2nlwA2 LYS 35 H -0.07 0.29 -0.49 -0.55 8.42 7.60 2nlwA2 LYS 35 HA -0.53 0.14 0.78 -0.75 4.32 3.95 2nlwA2 LYS 35 HB2 0.02 0.22 0.20 -0.04 1.87 2.27 2nlwA2 LYS 35 HB3 0.20 -0.07 0.05 -0.04 1.79 1.93 2nlwA2 LYS 35 HG2 0.04 -0.01 0.01 -0.04 1.46 1.47 2nlwA2 LYS 35 HG3 -0.02 0.26 -0.02 -0.04 1.46 1.65 2nlwA2 LYS 35 HD2 0.06 -0.03 0.03 -0.04 1.69 1.70 2nlwA2 LYS 35 HD3 0.19 -0.02 0.01 -0.04 1.68 1.82 2nlwA2 LYS 35 HE2 0.10 0.08 -0.05 -0.04 2.99 3.07 2nlwA2 LYS 35 HE3 0.03 -0.09 -0.22 -0.04 2.99 2.67 2nlwA2 ASN 36 H -0.05 0.27 -0.12 -0.55 8.53 8.09 2nlwA2 ASN 36 HA 0.03 0.06 0.30 -0.75 4.76 4.40 2nlwA2 ASN 36 HB2 -0.01 0.12 0.22 -0.04 2.88 3.16 2nlwA2 ASN 36 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 2nlwA2 ASN 36 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 2nlwA2 ASN 36 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.65 2nlwA2 VAL 37 H -0.03 0.49 -0.01 -0.55 8.24 8.14 2nlwA2 VAL 37 HA 0.04 0.06 0.38 -0.75 4.13 3.86 2nlwA2 VAL 37 HB 0.01 0.09 0.11 -0.04 2.12 2.28 2nlwA2 VAL 37 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2nlwA2 VAL 37 HG23 0.07 -0.00 -0.00 -0.04 0.95 0.97 2nlwA2 ILE 38 H -0.13 0.22 -0.69 -0.55 8.25 7.09 2nlwA2 ILE 38 HA -0.13 0.04 0.36 -0.75 4.18 3.70 2nlwA2 ILE 38 HB -0.39 0.21 0.12 -0.04 1.89 1.79 2nlwA2 ILE 38 HG12 -0.43 0.12 -0.01 -0.04 1.49 1.12 2nlwA2 ILE 38 HG13 -0.83 -0.01 0.06 -0.04 1.21 0.38 2nlwA2 ILE 38 HG23 -1.07 -0.02 -0.12 -0.04 0.93 -0.32 2nlwA2 ILE 38 HD13 -0.24 -0.02 -0.02 -0.04 0.88 0.56 2nlwA2 HIS 39 H 0.07 0.32 -0.14 -0.55 8.41 8.11 2nlwA2 HIS 39 HA 0.07 -0.01 0.21 -0.75 4.63 4.13 2nlwA2 HIS 39 HB2 0.07 0.01 0.11 -0.04 3.26 3.41 2nlwA2 HIS 39 HB3 0.03 0.15 0.12 -0.04 3.20 3.45 2nlwA2 HIS 39 HD2 0.02 0.02 -0.15 -0.04 6.97 6.81 2nlwA2 HIS 39 HE1 -0.01 0.08 0.01 -0.04 7.75 7.79 2nlwA2 LYS 40 H 0.14 0.33 -0.51 -0.55 8.42 7.83 2nlwA2 LYS 40 HA 0.13 0.06 0.44 -0.75 4.32 4.20 2nlwA2 LYS 40 HB2 0.09 0.09 0.11 -0.04 1.87 2.12 2nlwA2 LYS 40 HB3 0.07 -0.03 0.02 -0.04 1.79 1.82 2nlwA2 LYS 40 HG2 0.08 -0.03 -0.03 -0.04 1.46 1.43 2nlwA2 LYS 40 HG3 0.09 0.33 0.02 -0.04 1.46 1.86 2nlwA2 LYS 40 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.53 2nlwA2 LYS 40 HD3 0.04 -0.03 -0.07 -0.04 1.68 1.58 2nlwA2 LYS 40 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 2nlwA2 LYS 40 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2nlwA2 ILE 41 H 0.20 0.51 -0.00 -0.55 8.25 8.40 2nlwA2 ILE 41 HA 0.10 0.10 0.57 -0.75 4.18 4.19 2nlwA2 ILE 41 HB 0.42 0.03 0.16 -0.04 1.89 2.47 2nlwA2 ILE 41 HG12 0.12 -0.03 0.01 -0.04 1.49 1.55 2nlwA2 ILE 41 HG13 0.16 0.15 0.10 -0.04 1.21 1.58 2nlwA2 ILE 41 HG23 0.10 -0.01 -0.07 -0.04 0.93 0.90 2nlwA2 ILE 41 HD13 0.21 -0.03 -0.04 -0.04 0.88 0.99 2nlwA2 PHE 42 H 0.47 0.74 0.06 -0.55 8.34 9.05 2nlwA2 PHE 42 HA 0.39 0.07 0.23 -0.75 4.62 4.56 2nlwA2 PHE 42 HB2 0.11 0.15 -0.03 -0.04 3.15 3.34 2nlwA2 PHE 42 HB3 0.29 -0.08 0.01 -0.04 3.06 3.24 2nlwA2 PHE 42 HD2 0.01 -0.01 0.03 -0.04 7.28 7.28 2nlwA2 PHE 42 HE2 -0.22 -0.01 -0.08 -0.04 7.38 7.02 2nlwA2 PHE 42 HZ -0.81 0.01 -0.08 -0.04 7.32 6.39 2nlwA2 SER 43 H 0.11 0.27 -0.61 -0.55 8.46 7.69 2nlwA2 SER 43 HA -0.14 0.30 0.57 -0.75 4.49 4.46 2nlwA2 SER 43 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.85 2nlwA2 SER 43 HB3 -0.15 -0.05 0.18 -0.04 3.93 3.87 2nlwA2 LYS 44 H -0.04 0.32 -0.48 -0.55 8.42 7.67 2nlwA2 LYS 44 HA -0.12 0.08 0.54 -0.75 4.32 4.07 2nlwA2 LYS 44 HB2 -0.43 0.08 0.06 -0.04 1.87 1.54 2nlwA2 LYS 44 HB3 -0.28 -0.04 0.07 -0.04 1.79 1.50 2nlwA2 LYS 44 HG2 -0.07 0.12 0.08 -0.04 1.46 1.55 2nlwA2 LYS 44 HG3 -0.13 -0.03 0.07 -0.04 1.46 1.33 2nlwA2 LYS 44 HD2 -0.07 -0.01 -0.06 -0.04 1.69 1.50 2nlwA2 LYS 44 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2nlwA2 LYS 44 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 2nlwA2 LYS 44 HE3 -0.12 0.01 0.06 -0.04 2.99 2.89 2nlwA2 PHE 45 H 0.03 0.37 -0.35 -0.55 8.34 7.84 2nlwA2 PHE 45 HA 0.05 0.12 0.63 -0.75 4.62 4.65 2nlwA2 PHE 45 HB2 0.30 0.18 0.03 -0.04 3.15 3.62 2nlwA2 PHE 45 HB3 0.28 -0.11 0.02 -0.04 3.06 3.21 2nlwA2 PHE 45 HD2 0.03 0.04 0.05 -0.04 7.28 7.36 2nlwA2 PHE 45 HE2 -0.26 0.00 -0.04 -0.04 7.38 7.04 2nlwA2 PHE 45 HZ -0.12 0.03 -0.02 -0.04 7.32 7.17 2nlwA2 GLY 46 H -0.09 0.30 -0.39 -0.55 8.43 7.70 2nlwA2 GLY 46 HA2 -0.13 0.06 0.22 -0.51 4.01 3.65 2nlwA2 GLY 46 HA3 -0.26 -0.00 0.60 -0.51 4.01 3.84 2nlwA2 LYS 47 H -0.32 0.05 0.14 -0.55 8.42 7.74 2nlwA2 LYS 47 HA -0.27 0.16 0.54 -0.75 4.32 4.00 2nlwA2 LYS 47 HB2 -0.13 0.05 0.06 -0.04 1.87 1.82 2nlwA2 LYS 47 HB3 -0.15 -0.13 0.13 -0.04 1.79 1.60 2nlwA2 LYS 47 HG2 -0.10 0.02 -0.57 -0.04 1.46 0.78 2nlwA2 LYS 47 HG3 -0.09 0.05 -0.07 -0.04 1.46 1.31 2nlwA2 LYS 47 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 2nlwA2 LYS 47 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.47 2nlwA2 LYS 47 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2nlwA2 LYS 47 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.92 2nlwA2 ILE 48 H -0.33 0.22 0.14 -0.55 8.25 7.73 2nlwA2 ILE 48 HA 0.05 0.04 0.43 -0.75 4.18 3.95 2nlwA2 ILE 48 HB -0.38 0.01 0.19 -0.04 1.89 1.67 2nlwA2 ILE 48 HG12 -0.47 0.04 0.11 -0.04 1.49 1.14 2nlwA2 ILE 48 HG13 -0.81 -0.02 0.05 -0.04 1.21 0.39 2nlwA2 ILE 48 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2nlwA2 ILE 48 HD13 0.04 -0.02 -0.26 -0.04 0.88 0.61 2nlwA2 THR 49 H 0.14 0.35 0.50 -0.55 8.28 8.72 2nlwA2 THR 49 HA -0.01 0.08 0.60 -0.75 4.39 4.31 2nlwA2 THR 49 HB 0.05 0.16 0.10 -0.04 4.32 4.59 2nlwA2 THR 49 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.17 2nlwA2 ASN 50 H 0.06 0.55 0.33 -0.55 8.53 8.92 2nlwA2 ASN 50 HA -0.12 0.14 0.61 -0.75 4.76 4.63 2nlwA2 ASN 50 HB2 -0.04 0.10 -0.17 -0.04 2.88 2.73 2nlwA2 ASN 50 HB3 0.02 -0.05 -0.00 -0.04 2.79 2.72 2nlwA2 ASN 50 HD21 0.13 -0.03 -0.09 -0.04 7.03 7.00 2nlwA2 ASN 50 HD22 0.25 0.00 -0.07 -0.04 7.74 7.88 2nlwA2 ASP 51 H -0.43 0.30 0.20 -0.55 8.40 7.92 2nlwA2 ASP 51 HA -0.10 0.14 0.89 -0.75 4.63 4.81 2nlwA2 ASP 51 HB2 -0.44 0.03 0.05 -0.04 2.71 2.31 2nlwA2 ASP 51 HB3 -0.08 0.00 -0.14 -0.04 2.70 2.45 2nlwA2 PHE 52 H 0.01 0.74 0.31 -0.55 8.34 8.84 2nlwA2 PHE 52 HA -0.19 0.11 0.83 -0.75 4.62 4.62 2nlwA2 PHE 52 HB2 0.16 -0.04 0.23 -0.04 3.15 3.46 2nlwA2 PHE 52 HB3 0.05 0.01 0.03 -0.04 3.06 3.11 2nlwA2 PHE 52 HD2 0.00 0.03 -0.16 -0.04 7.28 7.11 2nlwA2 PHE 52 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 2nlwA2 PHE 52 HZ -0.04 -0.00 -0.08 -0.04 7.32 7.15 2nlwA2 TYR 53 H -0.21 0.19 0.06 -0.55 8.29 7.78 2nlwA2 TYR 53 HA -0.03 0.25 1.14 -0.75 4.56 5.17 2nlwA2 TYR 53 HB2 -0.03 -0.05 0.20 -0.04 3.06 3.13 2nlwA2 TYR 53 HB3 -0.06 0.11 0.11 -0.04 2.98 3.09 2nlwA2 TYR 53 HD2 -0.05 0.05 -0.07 -0.04 7.15 7.04 2nlwA2 TYR 53 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.62 2nlwA2 PRO 54 HA 0.01 0.12 0.82 -0.51 4.44 4.88 2nlwA2 PRO 54 HB2 -0.12 0.07 0.11 -0.04 2.28 2.30 2nlwA2 PRO 54 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2nlwA2 PRO 54 HG2 -0.73 0.06 0.03 -0.04 2.03 1.35 2nlwA2 PRO 54 HG3 -0.13 0.00 -0.01 -0.04 2.03 1.85 2nlwA2 PRO 54 HD2 -0.14 0.27 0.43 -0.04 3.68 4.21 2nlwA2 PRO 54 HD3 0.08 0.22 0.03 -0.04 3.65 3.94 2nlwA2 GLU 55 H -0.02 0.23 0.23 -0.55 8.60 8.50 2nlwA2 GLU 55 HA -0.05 0.14 0.54 -0.75 4.29 4.16 2nlwA2 GLU 55 HB2 -0.01 0.12 0.07 -0.04 2.09 2.23 2nlwA2 GLU 55 HB3 -0.01 0.10 -0.12 -0.04 1.99 1.92 2nlwA2 GLU 55 HG2 0.01 -0.12 -0.31 -0.04 2.34 1.88 2nlwA2 GLU 55 HG3 0.00 0.00 -0.09 -0.04 2.34 2.21 2nlwA2 GLU 56 H 0.00 0.39 -0.00 -0.55 8.60 8.44 2nlwA2 GLU 56 HA 0.03 0.17 0.94 -0.75 4.29 4.68 2nlwA2 GLU 56 HB2 0.04 0.06 0.05 -0.04 2.09 2.20 2nlwA2 GLU 56 HB3 0.05 0.04 0.01 -0.04 1.99 2.06 2nlwA2 GLU 56 HG2 0.12 0.08 -0.12 -0.04 2.34 2.38 2nlwA2 GLU 56 HG3 0.05 -0.12 -0.41 -0.04 2.34 1.82 2nlwA2 ASP 57 H 0.02 0.23 0.12 -0.55 8.40 8.22 2nlwA2 ASP 57 HA 0.01 0.07 0.30 -0.75 4.63 4.26 2nlwA2 ASP 57 HB2 0.02 0.13 -0.18 -0.04 2.71 2.63 2nlwA2 ASP 57 HB3 0.01 0.04 0.16 -0.04 2.70 2.87 2nlwA2 GLY 58 H 0.01 -0.00 -0.49 -0.55 8.43 7.40 2nlwA2 GLY 58 HA2 0.01 -0.02 0.22 -0.51 4.01 3.70 2nlwA2 GLY 58 HA3 0.01 0.08 0.50 -0.51 4.01 4.08 2nlwA2 LYS 59 H 0.01 0.57 -0.23 -0.55 8.42 8.21 2nlwA2 LYS 59 HA 0.01 0.15 0.75 -0.75 4.32 4.48 2nlwA2 LYS 59 HB2 0.01 -0.11 0.14 -0.04 1.87 1.88 2nlwA2 LYS 59 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 2nlwA2 LYS 59 HG2 0.02 0.46 0.06 -0.04 1.46 1.96 2nlwA2 LYS 59 HG3 0.02 0.15 -0.18 -0.04 1.46 1.41 2nlwA2 LYS 59 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2nlwA2 LYS 59 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.59 2nlwA2 LYS 59 HE2 0.03 -0.08 -0.11 -0.04 2.99 2.79 2nlwA2 LYS 59 HE3 0.03 0.05 -0.04 -0.04 2.99 2.99 2nlwA2 THR 60 H 0.01 0.11 0.11 -0.55 8.28 7.96 2nlwA2 THR 60 HA 0.00 -0.01 0.37 -0.75 4.39 4.00 2nlwA2 THR 60 HB 0.01 -0.00 0.14 -0.04 4.32 4.44 2nlwA2 THR 60 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 2nlwA2 LYS 61 H -0.02 0.14 0.20 -0.55 8.42 8.18 2nlwA2 LYS 61 HA -0.02 -0.03 0.60 -0.75 4.32 4.12 2nlwA2 LYS 61 HB2 -0.12 0.07 0.14 -0.04 1.87 1.91 2nlwA2 LYS 61 HB3 -0.06 0.02 0.31 -0.04 1.79 2.02 2nlwA2 LYS 61 HG2 -0.05 -0.01 0.09 -0.04 1.46 1.45 2nlwA2 LYS 61 HG3 -0.06 -0.07 -0.15 -0.04 1.46 1.13 2nlwA2 LYS 61 HD2 -0.09 0.04 0.01 -0.04 1.69 1.61 2nlwA2 LYS 61 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2nlwA2 LYS 61 HE2 -0.14 -0.09 -0.07 -0.04 2.99 2.64 2nlwA2 LYS 61 HE3 -0.25 -0.07 -0.00 -0.04 2.99 2.63 2nlwA2 GLY 62 H 0.02 0.14 0.19 -0.55 8.43 8.23 2nlwA2 GLY 62 HA2 0.04 0.20 0.89 -0.51 4.01 4.63 2nlwA2 GLY 62 HA3 0.11 0.04 0.33 -0.51 4.01 3.98 2nlwA2 TYR 63 H -0.10 0.18 0.06 -0.55 8.29 7.88 2nlwA2 TYR 63 HA -0.12 0.34 0.73 -0.75 4.56 4.76 2nlwA2 TYR 63 HB2 -0.35 0.08 0.13 -0.04 3.06 2.88 2nlwA2 TYR 63 HB3 -0.18 0.07 -0.08 -0.04 2.98 2.76 2nlwA2 TYR 63 HD2 -0.16 -0.04 -0.18 -0.04 7.15 6.72 2nlwA2 TYR 63 HE2 0.16 -0.01 -0.07 -0.04 6.85 6.89 2nlwA2 ILE 64 H -0.16 0.45 0.35 -0.55 8.25 8.34 2nlwA2 ILE 64 HA -0.08 0.17 0.71 -0.75 4.18 4.22 2nlwA2 ILE 64 HB 0.21 0.13 0.23 -0.04 1.89 2.42 2nlwA2 ILE 64 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.31 2nlwA2 ILE 64 HG13 -0.01 -0.01 -0.41 -0.04 1.21 0.74 2nlwA2 ILE 64 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.73 2nlwA2 ILE 64 HD13 -0.23 -0.01 -0.11 -0.04 0.88 0.50 2nlwA2 PHE 65 H 0.27 0.61 0.38 -0.55 8.34 9.05 2nlwA2 PHE 65 HA 0.10 0.45 1.03 -0.75 4.62 5.44 2nlwA2 PHE 65 HB2 0.11 -0.07 0.10 -0.04 3.15 3.26 2nlwA2 PHE 65 HB3 0.08 0.02 0.03 -0.04 3.06 3.15 2nlwA2 PHE 65 HD2 0.19 0.01 -0.07 -0.04 7.28 7.36 2nlwA2 PHE 65 HE2 0.29 -0.01 -0.08 -0.04 7.38 7.55 2nlwA2 PHE 65 HZ -0.02 0.01 -0.04 -0.04 7.32 7.22 2nlwA2 LEU 66 H 0.12 0.56 0.37 -0.55 8.37 8.88 2nlwA2 LEU 66 HA 0.09 0.16 1.10 -0.75 4.35 4.95 2nlwA2 LEU 66 HB2 -0.22 -0.11 0.04 -0.04 1.64 1.32 2nlwA2 LEU 66 HB3 -0.06 0.05 0.05 -0.04 1.64 1.64 2nlwA2 LEU 66 HG 0.04 0.00 -0.24 -0.04 1.64 1.40 2nlwA2 LEU 66 HD13 0.19 0.01 -0.12 -0.04 0.93 0.96 2nlwA2 LEU 66 HD23 0.05 0.04 -0.15 -0.04 0.89 0.78 2nlwA2 GLU 67 H 0.05 0.80 0.37 -0.55 8.60 9.27 2nlwA2 GLU 67 HA -0.04 0.41 1.17 -0.75 4.29 5.08 2nlwA2 GLU 67 HB2 0.10 -0.01 -0.14 -0.04 2.09 2.00 2nlwA2 GLU 67 HB3 0.10 -0.07 0.06 -0.04 1.99 2.04 2nlwA2 GLU 67 HG2 0.05 -0.05 -0.21 -0.04 2.34 2.09 2nlwA2 GLU 67 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 2nlwA2 TYR 68 H 0.02 0.53 0.32 -0.55 8.29 8.61 2nlwA2 TYR 68 HA -0.14 0.17 1.18 -0.75 4.56 5.02 2nlwA2 TYR 68 HB2 -1.65 -0.03 0.06 -0.04 3.06 1.40 2nlwA2 TYR 68 HB3 -0.50 -0.09 0.19 -0.04 2.98 2.54 2nlwA2 TYR 68 HD2 -0.16 -0.01 -0.25 -0.04 7.15 6.69 2nlwA2 TYR 68 HE2 0.10 0.00 -0.25 -0.04 6.85 6.67 2nlwA2 ALA 69 H -0.02 0.25 0.23 -0.55 8.40 8.31 2nlwA2 ALA 69 HA 0.08 0.20 0.86 -0.75 4.34 4.72 2nlwA2 ALA 69 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2nlwA2 SER 70 H -0.18 -0.04 -0.19 -0.55 8.46 7.50 2nlwA2 SER 70 HA 0.03 0.16 0.36 -0.75 4.49 4.28 2nlwA2 SER 70 HB2 -0.23 -0.05 0.10 -0.04 3.95 3.73 2nlwA2 SER 70 HB3 0.04 0.16 0.15 -0.04 3.93 4.23 2nlwA2 PRO 71 HA 0.07 0.06 0.25 -0.51 4.44 4.31 2nlwA2 PRO 71 HB2 0.07 0.10 -0.02 -0.04 2.28 2.39 2nlwA2 PRO 71 HB3 0.05 0.03 0.13 -0.04 2.02 2.18 2nlwA2 PRO 71 HG2 0.09 0.07 -0.02 -0.04 2.03 2.12 2nlwA2 PRO 71 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2nlwA2 PRO 71 HD2 0.05 0.02 0.24 -0.04 3.68 3.94 2nlwA2 PRO 71 HD3 0.05 0.16 0.17 -0.04 3.65 3.98 2nlwA2 ALA 72 H 0.18 0.46 0.08 -0.55 8.40 8.57 2nlwA2 ALA 72 HA -0.12 -0.17 0.46 -0.75 4.34 3.75 2nlwA2 ALA 72 HB3 0.00 0.05 0.28 -0.04 1.41 1.69 2nlwA2 HIS 73 H -0.33 0.10 0.10 -0.55 8.41 7.73 2nlwA2 HIS 73 HA 0.12 0.28 0.71 -0.75 4.63 4.98 2nlwA2 HIS 73 HB2 0.32 0.30 0.06 -0.04 3.26 3.90 2nlwA2 HIS 73 HB3 0.15 -0.04 0.01 -0.04 3.20 3.28 2nlwA2 HIS 73 HD2 0.07 0.03 -0.15 -0.04 6.97 6.88 2nlwA2 HIS 73 HE1 0.08 0.15 -0.07 -0.04 7.75 7.86 2nlwA2 ALA 74 H -0.58 0.17 0.18 -0.55 8.40 7.62 2nlwA2 ALA 74 HA 0.00 0.14 0.54 -0.75 4.34 4.26 2nlwA2 ALA 74 HB3 -0.12 0.02 0.09 -0.04 1.41 1.37 2nlwA2 VAL 75 H -0.09 -0.04 -0.28 -0.55 8.24 7.28 2nlwA2 VAL 75 HA -0.01 0.13 0.36 -0.75 4.13 3.86 2nlwA2 VAL 75 HB -0.04 -0.14 0.04 -0.04 2.12 1.93 2nlwA2 VAL 75 HG13 0.01 0.04 -0.26 -0.04 0.97 0.71 2nlwA2 VAL 75 HG23 -0.00 0.02 0.03 -0.04 0.95 0.96 2nlwA2 ASP 76 H 0.06 0.11 -0.81 -0.55 8.40 7.21 2nlwA2 ASP 76 HA 0.06 0.15 0.69 -0.75 4.63 4.78 2nlwA2 ASP 76 HB2 0.09 0.03 0.07 -0.04 2.71 2.85 2nlwA2 ASP 76 HB3 0.18 0.17 0.17 -0.04 2.70 3.18 2nlwA2 ALA 77 H 0.12 0.36 0.02 -0.55 8.40 8.35 2nlwA2 ALA 77 HA 0.20 0.05 0.35 -0.75 4.34 4.18 2nlwA2 ALA 77 HB3 -0.26 0.02 0.14 -0.04 1.41 1.27 2nlwA2 VAL 78 H 0.01 0.63 -0.17 -0.55 8.24 8.15 2nlwA2 VAL 78 HA 0.03 0.03 0.38 -0.75 4.13 3.81 2nlwA2 VAL 78 HB 0.02 -0.08 0.09 -0.04 2.12 2.11 2nlwA2 VAL 78 HG13 0.00 0.06 0.02 -0.04 0.97 1.01 2nlwA2 VAL 78 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2nlwA2 LYS 79 H 0.04 0.25 -0.66 -0.55 8.42 7.50 2nlwA2 LYS 79 HA 0.02 0.15 0.69 -0.75 4.32 4.43 2nlwA2 LYS 79 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 2nlwA2 LYS 79 HB3 0.03 0.13 0.13 -0.04 1.79 2.04 2nlwA2 LYS 79 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2nlwA2 LYS 79 HG3 0.01 -0.02 0.06 -0.04 1.46 1.48 2nlwA2 LYS 79 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 2nlwA2 LYS 79 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2nlwA2 LYS 79 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2nlwA2 LYS 79 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2nlwA2 ASN 80 H 0.05 0.22 -0.30 -0.55 8.53 7.95 2nlwA2 ASN 80 HA -0.01 0.00 0.38 -0.75 4.76 4.37 2nlwA2 ASN 80 HB2 0.06 0.18 0.25 -0.04 2.88 3.33 2nlwA2 ASN 80 HB3 -0.15 -0.04 0.02 -0.04 2.79 2.58 2nlwA2 ASN 80 HD21 0.07 0.16 -0.03 -0.04 7.03 7.20 2nlwA2 ASN 80 HD22 0.10 -0.10 -0.18 -0.04 7.74 7.51 2nlwA2 ALA 81 H 0.04 0.28 -0.05 -0.55 8.40 8.12 2nlwA2 ALA 81 HA 0.05 0.09 0.41 -0.75 4.34 4.13 2nlwA2 ALA 81 HB3 0.03 0.05 -0.11 -0.04 1.41 1.33 2nlwA2 ASP 82 H 0.08 0.22 0.08 -0.55 8.40 8.22 2nlwA2 ASP 82 HA 0.13 0.07 1.02 -0.75 4.63 5.10 2nlwA2 ASP 82 HB2 0.07 0.01 0.19 -0.04 2.71 2.94 2nlwA2 ASP 82 HB3 0.06 0.04 0.22 -0.04 2.70 2.98 2nlwA2 GLY 83 H 0.14 0.45 0.41 -0.55 8.43 8.89 2nlwA2 GLY 83 HA2 0.03 0.02 -0.25 -0.51 4.01 3.29 2nlwA2 GLY 83 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 2nlwA2 TYR 84 H 0.15 0.31 0.01 -0.55 8.29 8.21 2nlwA2 TYR 84 HA 0.03 0.21 0.89 -0.75 4.56 4.94 2nlwA2 TYR 84 HB2 0.07 0.04 -0.04 -0.04 3.06 3.09 2nlwA2 TYR 84 HB3 0.07 0.03 -0.12 -0.04 2.98 2.92 2nlwA2 TYR 84 HD2 0.13 0.20 -0.04 -0.04 7.15 7.39 2nlwA2 TYR 84 HE2 0.13 -0.01 -0.00 -0.04 6.85 6.93 2nlwA2 LYS 85 H 0.09 0.18 0.13 -0.55 8.42 8.27 2nlwA2 LYS 85 HA -0.12 0.21 0.67 -0.75 4.32 4.32 2nlwA2 LYS 85 HB2 0.01 -0.04 0.09 -0.04 1.87 1.89 2nlwA2 LYS 85 HB3 -0.03 0.13 -0.08 -0.04 1.79 1.76 2nlwA2 LYS 85 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 2nlwA2 LYS 85 HG3 -0.02 -0.00 -0.10 -0.04 1.46 1.29 2nlwA2 LYS 85 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 2nlwA2 LYS 85 HD3 0.05 0.00 0.17 -0.04 1.68 1.86 2nlwA2 LYS 85 HE2 0.03 -0.01 0.06 -0.04 2.99 3.02 2nlwA2 LYS 85 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2nlwA2 LEU 86 H -0.15 0.71 0.35 -0.55 8.37 8.74 2nlwA2 LEU 86 HA 0.10 0.13 0.79 -0.75 4.35 4.61 2nlwA2 LEU 86 HB2 0.06 -0.11 0.18 -0.04 1.64 1.73 2nlwA2 LEU 86 HB3 0.13 -0.05 -0.00 -0.04 1.64 1.67 2nlwA2 LEU 86 HG 0.04 0.06 -0.02 -0.04 1.64 1.68 2nlwA2 LEU 86 HD13 0.34 -0.02 -0.03 -0.04 0.93 1.17 2nlwA2 LEU 86 HD23 0.34 0.01 -0.08 -0.04 0.89 1.11 2nlwA2 ASP 87 H -0.04 0.21 0.15 -0.55 8.40 8.18 2nlwA2 ASP 87 HA -0.05 0.27 0.77 -0.75 4.63 4.86 2nlwA2 ASP 87 HB2 -0.00 0.06 -0.15 -0.04 2.71 2.58 2nlwA2 ASP 87 HB3 -0.41 -0.09 0.01 -0.04 2.70 2.17 2nlwA2 LYS 88 H -0.19 0.11 0.09 -0.55 8.42 7.88 2nlwA2 LYS 88 HA -0.09 0.11 0.23 -0.75 4.32 3.81 2nlwA2 LYS 88 HB2 -0.20 -0.13 0.19 -0.04 1.87 1.68 2nlwA2 LYS 88 HB3 -0.10 0.08 0.06 -0.04 1.79 1.79 2nlwA2 LYS 88 HG2 -0.07 0.06 0.06 -0.04 1.46 1.47 2nlwA2 LYS 88 HG3 -0.10 -0.03 0.12 -0.04 1.46 1.40 2nlwA2 LYS 88 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 2nlwA2 LYS 88 HD3 -0.09 -0.03 0.05 -0.04 1.68 1.56 2nlwA2 LYS 88 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 2nlwA2 LYS 88 HE3 -0.05 0.03 0.01 -0.04 2.99 2.95 2nlwA2 GLN 89 H -0.23 0.04 0.02 -0.55 8.47 7.75 2nlwA2 GLN 89 HA -0.06 0.25 0.64 -0.75 4.36 4.43 2nlwA2 GLN 89 HB2 -0.01 0.06 0.11 -0.04 2.15 2.26 2nlwA2 GLN 89 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.95 2nlwA2 GLN 89 HG2 -0.09 -0.12 0.03 -0.04 2.40 2.18 2nlwA2 GLN 89 HG3 0.11 0.08 -0.24 -0.04 2.39 2.30 2nlwA2 GLN 89 HE21 0.01 -0.06 0.02 -0.04 6.97 6.90 2nlwA2 GLN 89 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 2nlwA2 HIS 90 H -0.20 -0.01 -0.62 -0.55 8.41 7.03 2nlwA2 HIS 90 HA -0.27 0.23 0.26 -0.75 4.63 4.10 2nlwA2 HIS 90 HB2 -0.18 -0.28 0.17 -0.04 3.26 2.93 2nlwA2 HIS 90 HB3 -0.36 0.09 -0.01 -0.04 3.20 2.88 2nlwA2 HIS 90 HD2 -0.08 0.18 -0.35 -0.04 6.97 6.68 2nlwA2 HIS 90 HE1 -0.00 0.06 -0.02 -0.04 7.75 7.74 2nlwA2 THR 91 H -0.25 0.56 0.26 -0.55 8.28 8.30 2nlwA2 THR 91 HA -0.37 0.25 0.71 -0.75 4.39 4.24 2nlwA2 THR 91 HB -0.11 0.01 0.05 -0.04 4.32 4.23 2nlwA2 THR 91 HG23 -0.07 -0.06 -0.53 -0.04 1.22 0.52 2nlwA2 PHE 92 H -0.64 0.52 0.10 -0.55 8.34 7.76 2nlwA2 PHE 92 HA -0.11 0.27 0.47 -0.75 4.62 4.50 2nlwA2 PHE 92 HB2 -0.66 -0.02 0.23 -0.04 3.15 2.66 2nlwA2 PHE 92 HB3 -0.16 -0.01 0.01 -0.04 3.06 2.85 2nlwA2 PHE 92 HD2 -0.71 0.05 -0.10 -0.04 7.28 6.48 2nlwA2 PHE 92 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.25 2nlwA2 PHE 92 HZ 0.11 -0.05 -0.05 -0.04 7.32 7.29 2nlwA2 ARG 93 H 0.03 0.61 0.47 -0.55 8.46 9.02 2nlwA2 ARG 93 HA 0.06 -0.04 1.01 -0.75 4.34 4.62 2nlwA2 ARG 93 HB2 0.02 -0.03 0.18 -0.04 1.90 2.04 2nlwA2 ARG 93 HB3 0.04 0.02 0.03 -0.04 1.80 1.85 2nlwA2 ARG 93 HG2 0.02 -0.02 0.01 -0.04 1.67 1.63 2nlwA2 ARG 93 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 2nlwA2 ARG 93 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2nlwA2 ARG 93 HD3 -0.02 0.28 0.10 -0.04 3.22 3.54 2nlwA2 VAL 94 H 0.07 0.10 0.28 -0.55 8.24 8.14 2nlwA2 VAL 94 HA 0.04 0.37 0.99 -0.75 4.13 4.78 2nlwA2 VAL 94 HB 0.03 0.01 0.07 -0.04 2.12 2.20 2nlwA2 VAL 94 HG13 0.08 0.02 -0.03 -0.04 0.97 1.01 2nlwA2 VAL 94 HG23 0.06 -0.03 0.07 -0.04 0.95 1.01 2nlwA2 ASN 95 H 0.06 0.53 0.34 -0.55 8.53 8.91 2nlwA2 ASN 95 HA 0.08 0.06 0.49 -0.75 4.76 4.63 2nlwA2 ASN 95 HB2 0.12 0.04 0.09 -0.04 2.88 3.09 2nlwA2 ASN 95 HB3 0.10 -0.00 -0.33 -0.04 2.79 2.52 2nlwA2 ASN 95 HD21 0.31 -0.02 -0.08 -0.04 7.03 7.20 2nlwA2 ASN 95 HD22 0.14 -0.03 0.03 -0.04 7.74 7.84 2nlwA2 LEU 96 H 0.12 0.11 0.09 -0.55 8.37 8.15 2nlwA2 LEU 96 HA 0.13 0.22 0.56 -0.75 4.35 4.52 2nlwA2 LEU 96 HB2 0.12 -0.23 0.10 -0.04 1.64 1.58 2nlwA2 LEU 96 HB3 0.07 0.01 0.09 -0.04 1.64 1.77 2nlwA2 LEU 96 HG 0.09 -0.07 -0.35 -0.04 1.64 1.26 2nlwA2 LEU 96 HD13 0.05 0.02 -0.05 -0.04 0.93 0.90 2nlwA2 LEU 96 HD23 0.04 0.03 0.06 -0.04 0.89 0.97 2nlwA2 PHE 97 H 0.24 0.05 0.10 -0.55 8.34 8.18 2nlwA2 PHE 97 HA 0.23 0.25 0.67 -0.75 4.62 5.01 2nlwA2 PHE 97 HB2 0.12 0.08 -0.07 -0.04 3.15 3.24 2nlwA2 PHE 97 HB3 0.06 -0.03 0.05 -0.04 3.06 3.10 2nlwA2 PHE 97 HD2 0.10 0.02 -0.14 -0.04 7.28 7.22 2nlwA2 PHE 97 HE2 -0.44 0.02 -0.08 -0.04 7.38 6.84 2nlwA2 PHE 97 HZ -0.27 0.02 -0.06 -0.04 7.32 6.97 2nlwA2 THR 98 H 0.18 0.01 0.04 -0.55 8.28 7.95 2nlwA2 THR 98 HA 0.04 0.14 0.17 -0.75 4.39 3.98 2nlwA2 THR 98 HB 0.04 0.06 0.10 -0.04 4.32 4.48 2nlwA2 THR 98 HG23 0.05 0.02 0.09 -0.04 1.22 1.34 2nlwA2 ASP 99 H -0.04 0.33 -1.01 -0.55 8.40 7.14 2nlwA2 ASP 99 HA -0.14 0.24 0.86 -0.75 4.63 4.83 2nlwA2 ASP 99 HB2 -0.09 -0.02 -0.23 -0.04 2.71 2.33 2nlwA2 ASP 99 HB3 -0.15 0.04 -0.12 -0.04 2.70 2.43 2nlwA2 PHE 100 H 0.02 0.21 0.01 -0.55 8.34 8.03 2nlwA2 PHE 100 HA -0.10 0.15 0.49 -0.75 4.62 4.40 2nlwA2 PHE 100 HB2 -0.10 0.06 0.14 -0.04 3.15 3.20 2nlwA2 PHE 100 HB3 -0.10 0.00 0.19 -0.04 3.06 3.12 2nlwA2 PHE 100 HD2 -0.06 0.04 -0.02 -0.04 7.28 7.21 2nlwA2 PHE 100 HE2 -0.04 -0.00 -0.07 -0.04 7.38 7.23 2nlwA2 PHE 100 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 2nlwA2 ASP 101 H -0.12 0.24 -1.12 -0.55 8.40 6.85 2nlwA2 ASP 101 HA -0.09 0.14 0.60 -0.75 4.63 4.53 2nlwA2 ASP 101 HB2 -0.35 0.05 -0.19 -0.04 2.71 2.18 2nlwA2 ASP 101 HB3 -0.18 -0.04 -0.00 -0.04 2.70 2.43 2nlwA2 LYS 102 H -0.06 0.11 -0.06 -0.55 8.42 7.86 2nlwA2 LYS 102 HA -0.01 0.21 0.89 -0.75 4.32 4.66 2nlwA2 LYS 102 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 2nlwA2 LYS 102 HB3 -0.06 0.10 0.07 -0.04 1.79 1.86 2nlwA2 LYS 102 HG2 -0.07 0.01 -0.00 -0.04 1.46 1.35 2nlwA2 LYS 102 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.33 2nlwA2 LYS 102 HD2 -0.04 -0.08 -0.49 -0.04 1.69 1.03 2nlwA2 LYS 102 HD3 -0.02 0.23 -0.37 -0.04 1.68 1.48 2nlwA2 LYS 102 HE2 -0.04 0.00 -0.10 -0.04 2.99 2.81 2nlwA2 LYS 102 HE3 -0.04 -0.06 -0.15 -0.04 2.99 2.70 2nlwA2 TYR 103 H 0.11 0.14 0.13 -0.55 8.29 8.11 2nlwA2 TYR 103 HA -0.03 0.18 0.79 -0.75 4.56 4.75 2nlwA2 TYR 103 HB2 -0.02 0.03 0.04 -0.04 3.06 3.06 2nlwA2 TYR 103 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.91 2nlwA2 TYR 103 HD2 -0.02 -0.03 -0.25 -0.04 7.15 6.81 2nlwA2 TYR 103 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2nlwA2 MET 104 H -0.51 0.19 0.06 -0.55 8.47 7.66 2nlwA2 MET 104 HA -0.04 0.12 0.77 -0.75 4.52 4.61 2nlwA2 MET 104 HB2 -0.12 0.04 0.01 -0.04 2.15 2.04 2nlwA2 MET 104 HB3 -0.19 0.00 0.18 -0.04 2.03 1.98 2nlwA2 MET 104 HG2 -0.06 0.02 -0.16 -0.04 2.63 2.39 2nlwA2 MET 104 HG3 -0.05 -0.00 -0.02 -0.04 2.56 2.45 2nlwA2 MET 104 HE3 -0.08 -0.00 0.01 -0.04 2.10 1.99 2nlwA2 THR 105 H 0.05 0.22 0.05 -0.55 8.28 8.05 2nlwA2 THR 105 HA 0.05 0.15 0.31 -0.75 4.39 4.15 2nlwA2 THR 105 HB 0.34 0.08 -0.25 -0.04 4.32 4.44 2nlwA2 THR 105 HG23 0.13 0.02 -0.10 -0.04 1.22 1.23