============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 24 1.040 43.688 167.167 46.967 -99.200 -91.000 TRP6 24 1.020 43.507 165.555 45.248 -99.200 -91.000 HIS 34 0.900 48.117 152.915 56.020 -99.200 -91.000 HIS 38 0.900 59.602 162.167 65.826 -99.200 -91.000 TRP 39 1.040 62.894 164.404 64.763 -99.200 -91.000 TRP6 39 1.020 64.350 164.412 66.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8r31 GLY 1 HA2 -0.00 -0.06 0.17 -0.51 4.01 3.61 1n8r31 GLY 1 HA3 -0.00 -0.02 0.10 -0.51 4.01 3.57 1n8r31 LYS 2 H -0.00 0.14 0.07 -0.55 8.42 8.07 1n8r31 LYS 2 HA -0.01 0.18 0.90 -0.75 4.32 4.64 1n8r31 LYS 2 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 1n8r31 LYS 2 HB3 -0.00 0.02 -0.01 -0.04 1.79 1.76 1n8r31 LYS 2 HG2 -0.00 -0.03 -0.16 -0.04 1.46 1.23 1n8r31 LYS 2 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1n8r31 LYS 2 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1n8r31 LYS 2 HD3 -0.01 0.14 -0.06 -0.04 1.68 1.71 1n8r31 LYS 2 HE2 -0.00 -0.04 -0.04 -0.04 2.99 2.87 1n8r31 LYS 2 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1n8r31 LYS 3 H -0.01 0.21 0.10 -0.55 8.42 8.17 1n8r31 LYS 3 HA -0.00 0.10 0.72 -0.75 4.32 4.38 1n8r31 LYS 3 HB2 -0.00 -0.07 -0.00 -0.04 1.87 1.76 1n8r31 LYS 3 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.79 1n8r31 LYS 3 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1n8r31 LYS 3 HG3 -0.00 0.06 -0.21 -0.04 1.46 1.27 1n8r31 LYS 3 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1n8r31 LYS 3 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 1n8r31 LYS 3 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1n8r31 LYS 3 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1n8r31 SER 4 H -0.00 0.05 0.17 -0.55 8.46 8.13 1n8r31 SER 4 HA -0.00 0.26 0.68 -0.75 4.49 4.67 1n8r31 SER 4 HB2 0.00 -0.08 0.21 -0.04 3.95 4.03 1n8r31 SER 4 HB3 0.00 0.15 0.11 -0.04 3.93 4.15 1n8r31 LYS 5 H -0.00 0.19 0.17 -0.55 8.42 8.22 1n8r31 LYS 5 HA -0.00 0.17 0.41 -0.75 4.32 4.14 1n8r31 LYS 5 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 1n8r31 LYS 5 HB3 0.00 -0.04 0.14 -0.04 1.79 1.84 1n8r31 LYS 5 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 1n8r31 LYS 5 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1n8r31 LYS 5 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1n8r31 LYS 5 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1n8r31 LYS 5 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1n8r31 LYS 5 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1n8r31 ALA 6 H 0.00 0.10 -0.03 -0.55 8.40 7.92 1n8r31 ALA 6 HA 0.00 0.13 0.43 -0.75 4.34 4.14 1n8r31 ALA 6 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 1n8r31 THR 7 H 0.00 0.03 -0.20 -0.55 8.28 7.56 1n8r31 THR 7 HA 0.00 0.07 0.34 -0.75 4.39 4.05 1n8r31 THR 7 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1n8r31 THR 7 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 1n8r31 LYS 8 H 0.00 0.47 -0.41 -0.55 8.42 7.93 1n8r31 LYS 8 HA -0.00 0.02 0.35 -0.75 4.32 3.93 1n8r31 LYS 8 HB2 -0.00 0.05 0.03 -0.04 1.87 1.91 1n8r31 LYS 8 HB3 -0.00 0.13 0.12 -0.04 1.79 2.00 1n8r31 LYS 8 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.27 1n8r31 LYS 8 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1n8r31 LYS 8 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1n8r31 LYS 8 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 1n8r31 LYS 8 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1n8r31 LYS 8 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1n8r31 LYS 9 H 0.00 0.40 -0.18 -0.55 8.42 8.09 1n8r31 LYS 9 HA 0.00 0.03 0.48 -0.75 4.32 4.08 1n8r31 LYS 9 HB2 0.00 0.10 0.24 -0.04 1.87 2.17 1n8r31 LYS 9 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 1n8r31 LYS 9 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 1n8r31 LYS 9 HG3 0.00 0.20 0.09 -0.04 1.46 1.71 1n8r31 LYS 9 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1n8r31 LYS 9 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 1n8r31 LYS 9 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1n8r31 LYS 9 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1n8r31 ARG 10 H 0.00 0.55 -0.05 -0.55 8.46 8.41 1n8r31 ARG 10 HA 0.01 -0.00 0.39 -0.75 4.34 3.98 1n8r31 ARG 10 HB2 0.01 0.12 0.18 -0.04 1.90 2.16 1n8r31 ARG 10 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 1n8r31 ARG 10 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1n8r31 ARG 10 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1n8r31 ARG 10 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 1n8r31 ARG 10 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 1n8r31 LEU 11 H 0.01 0.62 -0.05 -0.55 8.37 8.41 1n8r31 LEU 11 HA 0.01 0.02 0.41 -0.75 4.35 4.05 1n8r31 LEU 11 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1n8r31 LEU 11 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1n8r31 LEU 11 HG 0.00 0.10 0.04 -0.04 1.64 1.75 1n8r31 LEU 11 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1n8r31 LEU 11 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1n8r31 ALA 12 H 0.00 0.44 -0.38 -0.55 8.40 7.91 1n8r31 ALA 12 HA 0.01 -0.00 0.38 -0.75 4.34 3.97 1n8r31 ALA 12 HB3 0.00 0.07 0.16 -0.04 1.41 1.61 1n8r31 LYS 13 H 0.01 0.58 0.02 -0.55 8.42 8.47 1n8r31 LYS 13 HA 0.01 0.00 0.46 -0.75 4.32 4.04 1n8r31 LYS 13 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1n8r31 LYS 13 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 1n8r31 LYS 13 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.26 1n8r31 LYS 13 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1n8r31 LYS 13 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1n8r31 LYS 13 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1n8r31 LYS 13 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1n8r31 LYS 13 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 1n8r31 LEU 14 H 0.01 0.59 -0.13 -0.55 8.37 8.29 1n8r31 LEU 14 HA 0.02 -0.02 0.33 -0.75 4.35 3.92 1n8r31 LEU 14 HB2 0.02 0.19 0.16 -0.04 1.64 1.97 1n8r31 LEU 14 HB3 0.03 -0.02 -0.04 -0.04 1.64 1.56 1n8r31 LEU 14 HG 0.02 0.05 0.07 -0.04 1.64 1.73 1n8r31 LEU 14 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 1n8r31 LEU 14 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1n8r31 ASP 15 H 0.02 0.39 -0.41 -0.55 8.40 7.85 1n8r31 ASP 15 HA 0.03 0.05 0.51 -0.75 4.63 4.46 1n8r31 ASP 15 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 1n8r31 ASP 15 HB3 0.01 0.17 0.19 -0.04 2.70 3.03 1n8r31 ASN 16 H 0.02 0.46 -0.05 -0.55 8.53 8.40 1n8r31 ASN 16 HA 0.02 0.02 0.43 -0.75 4.76 4.47 1n8r31 ASN 16 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 1n8r31 ASN 16 HB3 0.02 0.11 0.20 -0.04 2.79 3.07 1n8r31 ASN 16 HD21 0.02 -0.04 -0.02 -0.04 7.03 6.95 1n8r31 ASN 16 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.70 1n8r31 GLN 17 H 0.02 0.57 -0.07 -0.55 8.47 8.44 1n8r31 GLN 17 HA 0.01 -0.01 0.40 -0.75 4.36 4.01 1n8r31 GLN 17 HB2 0.02 0.12 0.01 -0.04 2.15 2.26 1n8r31 GLN 17 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1n8r31 GLN 17 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1n8r31 GLN 17 HG3 0.02 0.10 -0.02 -0.04 2.39 2.45 1n8r31 GLN 17 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1n8r31 GLN 17 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 1n8r31 ASN 18 H 0.02 0.26 -0.93 -0.55 8.53 7.34 1n8r31 ASN 18 HA 0.02 0.07 0.57 -0.75 4.76 4.67 1n8r31 ASN 18 HB2 0.04 0.20 0.22 -0.04 2.88 3.29 1n8r31 ASN 18 HB3 0.04 0.04 0.18 -0.04 2.79 3.01 1n8r31 ASN 18 HD21 0.10 0.30 0.21 -0.04 7.03 7.61 1n8r31 ASN 18 HD22 0.08 -0.07 0.13 -0.04 7.74 7.85 1n8r31 SER 19 H 0.01 0.24 -0.65 -0.55 8.46 7.52 1n8r31 SER 19 HA 0.02 0.08 0.72 -0.75 4.49 4.55 1n8r31 SER 19 HB2 0.02 -0.13 0.14 -0.04 3.95 3.93 1n8r31 SER 19 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 1n8r31 ARG 20 H -0.00 0.07 0.12 -0.55 8.46 8.09 1n8r31 ARG 20 HA -0.04 0.15 0.68 -0.75 4.34 4.38 1n8r31 ARG 20 HB2 -0.02 0.01 0.04 -0.04 1.90 1.89 1n8r31 ARG 20 HB3 -0.02 -0.05 0.01 -0.04 1.80 1.70 1n8r31 ARG 20 HG2 -0.05 0.22 -0.15 -0.04 1.67 1.65 1n8r31 ARG 20 HG3 -0.05 -0.08 0.08 -0.04 1.67 1.58 1n8r31 ARG 20 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1n8r31 ARG 20 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1n8r31 VAL 21 H -0.08 0.11 0.07 -0.55 8.24 7.80 1n8r31 VAL 21 HA -0.12 0.09 0.37 -0.75 4.13 3.71 1n8r31 VAL 21 HB -0.12 -0.03 0.02 -0.04 2.12 1.96 1n8r31 VAL 21 HG13 -0.19 0.02 -0.12 -0.04 0.97 0.64 1n8r31 VAL 21 HG23 -0.11 0.03 -0.07 -0.04 0.95 0.76 1n8r31 PRO 22 HA -0.05 0.04 0.44 -0.51 4.44 4.35 1n8r31 PRO 22 HB2 -0.18 -0.13 0.04 -0.04 2.28 1.97 1n8r31 PRO 22 HB3 0.07 0.10 0.14 -0.04 2.02 2.29 1n8r31 PRO 22 HG2 -0.82 -0.09 0.11 -0.04 2.03 1.18 1n8r31 PRO 22 HG3 -0.12 0.08 0.09 -0.04 2.03 2.04 1n8r31 PRO 22 HD2 -0.22 0.07 0.22 -0.04 3.68 3.71 1n8r31 PRO 22 HD3 -0.08 0.27 0.23 -0.04 3.65 4.04 1n8r31 ALA 23 H 0.01 0.17 0.18 -0.55 8.40 8.21 1n8r31 ALA 23 HA -0.04 0.13 0.36 -0.75 4.34 4.04 1n8r31 ALA 23 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 1n8r31 TRP 24 H 0.26 0.09 -0.24 -0.55 7.97 7.53 1n8r31 TRP 24 HA 0.00 0.06 0.38 -0.75 4.62 4.30 1n8r31 TRP 24 HB2 0.00 0.04 0.05 -0.04 3.23 3.28 1n8r31 TRP 24 HB3 0.00 0.00 0.08 -0.04 3.23 3.27 1n8r31 TRP 24 HD1 0.00 -0.05 -0.00 -0.04 7.22 7.13 1n8r31 TRP 24 HE1 0.00 0.03 0.00 -0.04 10.20 10.20 1n8r31 TRP 24 HE3 0.00 -0.04 -0.25 -0.04 7.59 7.25 1n8r31 TRP 24 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1n8r31 TRP 24 HZ3 0.00 0.03 -0.06 -0.04 7.13 7.06 1n8r31 TRP 24 HH2 0.00 0.02 -0.03 -0.04 7.19 7.15 1n8r31 VAL 25 H -0.87 0.45 -0.28 -0.55 8.24 6.99 1n8r31 VAL 25 HA -0.56 0.03 0.42 -0.75 4.13 3.27 1n8r31 VAL 25 HB -0.53 0.18 -0.01 -0.04 2.12 1.72 1n8r31 VAL 25 HG13 -0.31 0.01 -0.09 -0.04 0.97 0.54 1n8r31 VAL 25 HG23 -1.62 -0.03 0.01 -0.04 0.95 -0.73 1n8r31 MET 26 H -0.17 0.37 -0.31 -0.55 8.47 7.82 1n8r31 MET 26 HA -0.08 0.07 0.30 -0.75 4.52 4.06 1n8r31 MET 26 HB2 -0.03 0.14 0.13 -0.04 2.15 2.36 1n8r31 MET 26 HB3 -0.03 -0.05 -0.03 -0.04 2.03 1.88 1n8r31 MET 26 HG2 -0.11 0.06 -0.05 -0.04 2.63 2.49 1n8r31 MET 26 HG3 -0.05 -0.05 -0.00 -0.04 2.56 2.42 1n8r31 MET 26 HE3 -0.05 -0.00 -0.01 -0.04 2.10 2.00 1n8r31 LEU 27 H 0.02 0.28 -0.16 -0.55 8.37 7.97 1n8r31 LEU 27 HA 0.02 0.06 0.47 -0.75 4.35 4.15 1n8r31 LEU 27 HB2 0.11 0.09 0.12 -0.04 1.64 1.93 1n8r31 LEU 27 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 1n8r31 LEU 27 HG 0.06 0.08 0.04 -0.04 1.64 1.78 1n8r31 LEU 27 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 1n8r31 LEU 27 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.85 1n8r31 LYS 28 H 0.08 0.53 -0.07 -0.55 8.42 8.40 1n8r31 LYS 28 HA 0.09 0.04 0.44 -0.75 4.32 4.13 1n8r31 LYS 28 HB2 0.30 -0.04 0.10 -0.04 1.87 2.19 1n8r31 LYS 28 HB3 0.10 0.05 0.10 -0.04 1.79 2.00 1n8r31 LYS 28 HG2 0.10 0.04 -0.09 -0.04 1.46 1.46 1n8r31 LYS 28 HG3 0.13 -0.03 0.09 -0.04 1.46 1.61 1n8r31 LYS 28 HD2 0.47 -0.04 -0.01 -0.04 1.69 2.07 1n8r31 LYS 28 HD3 0.36 -0.00 -0.03 -0.04 1.68 1.96 1n8r31 LYS 28 HE2 0.14 0.01 -0.01 -0.04 2.99 3.09 1n8r31 LYS 28 HE3 0.13 -0.01 0.01 -0.04 2.99 3.08 1n8r31 THR 29 H -0.01 0.26 -0.52 -0.55 8.28 7.46 1n8r31 THR 29 HA 0.00 0.16 0.88 -0.75 4.39 4.68 1n8r31 THR 29 HB -0.02 0.01 0.13 -0.04 4.32 4.39 1n8r31 THR 29 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.05 1n8r31 ASP 30 H 0.01 0.24 -0.36 -0.55 8.40 7.74 1n8r31 ASP 30 HA 0.01 -0.01 0.34 -0.75 4.63 4.22 1n8r31 ASP 30 HB2 0.00 0.13 -0.21 -0.04 2.71 2.60 1n8r31 ASP 30 HB3 0.00 -0.08 0.22 -0.04 2.70 2.80 1n8r31 GLU 31 H -0.02 0.33 -0.34 -0.55 8.60 8.03 1n8r31 GLU 31 HA -0.03 -0.01 0.17 -0.75 4.29 3.67 1n8r31 GLU 31 HB2 -0.01 0.28 0.12 -0.04 2.09 2.44 1n8r31 GLU 31 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 1n8r31 GLU 31 HG2 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1n8r31 GLU 31 HG3 -0.01 -0.04 -0.36 -0.04 2.34 1.89 1n8r31 ARG 35 HA -0.16 -0.09 0.23 -0.75 4.34 3.57 1n8r31 ARG 35 HB2 -0.16 0.01 0.03 -0.04 1.90 1.75 1n8r31 ARG 35 HB3 -0.57 -0.03 -0.19 -0.04 1.80 0.97 1n8r31 ARG 35 HG2 -0.10 -0.01 0.01 -0.04 1.67 1.54 1n8r31 ARG 35 HG3 -0.05 0.00 0.01 -0.04 1.67 1.59 1n8r31 ARG 35 HD2 0.11 0.00 -0.05 -0.04 3.22 3.24 1n8r31 ARG 35 HD3 -0.01 0.00 -0.07 -0.04 3.22 3.10 1n8r31 ASN 36 H -0.18 0.17 0.07 -0.55 8.53 8.04 1n8r31 ASN 36 HA -0.17 0.17 0.87 -0.75 4.76 4.87 1n8r31 ASN 36 HB2 -0.09 -0.08 0.10 -0.04 2.88 2.77 1n8r31 ASN 36 HB3 -0.08 -0.02 0.21 -0.04 2.79 2.87 1n8r31 ASN 36 HD21 -0.02 0.15 0.05 -0.04 7.03 7.17 1n8r31 ASN 36 HD22 -0.04 -0.07 0.12 -0.04 7.74 7.71 1n8r31 HIS 37 H -0.19 0.25 0.05 -0.55 8.41 7.96 1n8r31 HIS 37 HA -0.01 0.13 0.49 -0.75 4.63 4.48 1n8r31 HIS 37 HB2 -0.01 0.01 0.04 -0.04 3.26 3.27 1n8r31 HIS 37 HB3 -0.01 0.02 0.13 -0.04 3.20 3.29 1n8r31 HIS 37 HD2 -0.01 -0.00 -0.05 -0.04 6.97 6.85 1n8r31 HIS 37 HE1 -0.02 0.05 -0.01 -0.04 7.75 7.72 1n8r31 LYS 38 H 0.01 0.05 -0.44 -0.55 8.42 7.49 1n8r31 LYS 38 HA 0.04 0.24 0.83 -0.75 4.32 4.67 1n8r31 LYS 38 HB2 0.02 0.05 0.02 -0.04 1.87 1.92 1n8r31 LYS 38 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1n8r31 LYS 38 HG2 0.04 0.06 -0.13 -0.04 1.46 1.39 1n8r31 LYS 38 HG3 0.05 -0.08 -0.11 -0.04 1.46 1.27 1n8r31 LYS 38 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1n8r31 LYS 38 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1n8r31 LYS 38 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1n8r31 LYS 38 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1n8r31 ARG 39 H 0.00 0.20 -0.30 -0.55 8.46 7.82 1n8r31 ARG 39 HA 0.02 0.09 0.41 -0.75 4.34 4.10 1n8r31 ARG 39 HB2 -0.00 -0.01 0.08 -0.04 1.90 1.92 1n8r31 ARG 39 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.67 1n8r31 ARG 39 HG2 -0.01 0.06 -0.02 -0.04 1.67 1.66 1n8r31 ARG 39 HG3 -0.03 0.08 0.10 -0.04 1.67 1.77 1n8r31 ARG 39 HD2 -0.04 0.03 0.07 -0.04 3.22 3.24 1n8r31 ARG 39 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 1n8r31 ARG 40 H 0.05 0.23 0.17 -0.55 8.46 8.35 1n8r31 ARG 40 HA 0.04 0.12 0.92 -0.75 4.34 4.67 1n8r31 ARG 40 HB2 0.03 0.10 -0.18 -0.04 1.90 1.81 1n8r31 ARG 40 HB3 0.05 0.03 0.06 -0.04 1.80 1.90 1n8r31 ARG 40 HG2 0.05 0.01 -0.58 -0.04 1.67 1.11 1n8r31 ARG 40 HG3 0.03 -0.04 -0.15 -0.04 1.67 1.47 1n8r31 ARG 40 HD2 0.04 -0.05 -0.31 -0.04 3.22 2.86 1n8r31 ARG 40 HD3 0.03 0.01 -0.14 -0.04 3.22 3.09 1n8r31 HIS 41 H 0.09 0.15 0.09 -0.55 8.41 8.19 1n8r31 HIS 41 HA 0.02 0.19 0.73 -0.75 4.63 4.81 1n8r31 HIS 41 HB2 -0.09 0.11 0.07 -0.04 3.26 3.30 1n8r31 HIS 41 HB3 -0.16 -0.12 0.13 -0.04 3.20 3.00 1n8r31 HIS 41 HD2 0.01 0.12 0.10 -0.04 6.97 7.16 1n8r31 HIS 41 HE1 -0.73 0.08 0.04 -0.04 7.75 7.09 1n8r31 TRP 42 H -0.30 0.16 0.17 -0.55 7.97 7.45 1n8r31 TRP 42 HA -0.12 0.14 0.33 -0.75 4.62 4.23 1n8r31 TRP 42 HB2 -0.13 0.05 0.05 -0.04 3.23 3.16 1n8r31 TRP 42 HB3 -0.15 0.04 0.11 -0.04 3.23 3.19 1n8r31 TRP 42 HD1 -0.24 0.04 0.12 -0.04 7.22 7.10 1n8r31 TRP 42 HE1 0.03 0.02 0.03 -0.04 10.20 10.24 1n8r31 TRP 42 HE3 -0.10 0.07 -0.29 -0.04 7.59 7.23 1n8r31 TRP 42 HZ2 0.03 0.00 0.00 -0.04 7.44 7.43 1n8r31 TRP 42 HZ3 -0.03 0.02 -0.04 -0.04 7.13 7.04 1n8r31 TRP 42 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1n8r31 ARG 43 H -1.71 -0.10 -0.17 -0.55 8.46 5.92 1n8r31 ARG 43 HA -0.31 0.24 0.75 -0.75 4.34 4.27 1n8r31 ARG 43 HB2 -2.52 -0.05 0.05 -0.04 1.90 -0.66 1n8r31 ARG 43 HB3 -0.59 -0.06 0.05 -0.04 1.80 1.17 1n8r31 ARG 43 HG2 -0.27 0.03 -0.08 -0.04 1.67 1.31 1n8r31 ARG 43 HG3 -0.35 0.04 0.02 -0.04 1.67 1.34 1n8r31 ARG 43 HD2 -0.79 -0.03 -0.01 -0.04 3.22 2.35 1n8r31 ARG 43 HD3 -0.30 -0.01 -0.02 -0.04 3.22 2.85 1n8r31 ARG 44 H -0.02 -0.09 -0.02 -0.55 8.46 7.78 1n8r31 ARG 44 HA -0.07 0.11 0.48 -0.75 4.34 4.11 1n8r31 ARG 44 HB2 0.01 -0.11 0.11 -0.04 1.90 1.87 1n8r31 ARG 44 HB3 -0.03 0.05 0.01 -0.04 1.80 1.78 1n8r31 ARG 44 HG2 -0.09 -0.07 0.02 -0.04 1.67 1.49 1n8r31 ARG 44 HG3 -0.10 0.01 0.02 -0.04 1.67 1.57 1n8r31 ARG 44 HD2 -0.05 0.02 0.05 -0.04 3.22 3.20 1n8r31 ARG 44 HD3 -0.07 0.06 -0.01 -0.04 3.22 3.16 1n8r31 ASN 45 H -0.04 0.25 -0.26 -0.55 8.53 7.93 1n8r31 ASN 45 HA -0.01 0.19 0.88 -0.75 4.76 5.07 1n8r31 ASN 45 HB2 0.02 0.19 -0.02 -0.04 2.88 3.03 1n8r31 ASN 45 HB3 0.02 -0.01 0.05 -0.04 2.79 2.80 1n8r31 ASN 45 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 1n8r31 ASN 45 HD22 0.00 0.05 0.01 -0.04 7.74 7.77 1n8r31 ASP 46 H 0.01 0.23 0.13 -0.55 8.40 8.22 1n8r31 ASP 46 HA 0.02 0.14 0.77 -0.75 4.63 4.81 1n8r31 ASP 46 HB2 0.01 0.06 -0.18 -0.04 2.71 2.56 1n8r31 ASP 46 HB3 0.01 -0.06 0.05 -0.04 2.70 2.65 1n8r31 THR 47 H 0.03 0.13 0.09 -0.55 8.28 7.98 1n8r31 THR 47 HA 0.02 0.11 0.65 -0.75 4.39 4.42 1n8r31 THR 47 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1n8r31 THR 47 HG23 0.04 0.01 -0.07 -0.04 1.22 1.15 1n8r31 ASP 48 H 0.01 0.05 0.11 -0.55 8.40 8.02 1n8r31 ASP 48 HA 0.01 0.24 0.76 -0.75 4.63 4.89 1n8r31 ASP 48 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 1n8r31 ASP 48 HB3 0.01 -0.11 0.11 -0.04 2.70 2.67 1n8r31 GLU 49 H 0.01 0.07 0.05 -0.55 8.60 8.18 1n8r31 GLU 49 HA 0.01 0.03 0.17 -0.75 4.29 3.74 1n8r31 GLU 49 HB2 0.01 0.36 0.44 -0.04 2.09 2.86 1n8r31 GLU 49 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 1n8r31 GLU 49 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.20 1n8r31 GLU 49 HG3 0.01 -0.12 -0.52 -0.04 2.34 1.66