============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 10 1.040 -0.334 -7.266 -0.021 -99.200 -91.000 TRP6 10 1.020 1.811 -6.610 0.712 -99.200 -91.000 PHE 29 1.000 -2.945 2.102 -6.784 -99.200 -91.000 HIS 33 0.900 -4.642 2.535 3.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n4nA17 ALA 1 HA 0.00 0.17 0.14 -0.75 4.34 3.90 1n4nA17 ALA 1 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 1n4nA17 THR 2 H 0.01 0.19 0.09 -0.55 8.28 8.02 1n4nA17 THR 2 HA 0.02 0.15 0.89 -0.75 4.39 4.70 1n4nA17 THR 2 HB 0.02 -0.03 0.16 -0.04 4.32 4.43 1n4nA17 THR 2 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 1n4nA17 CYS 3 H 0.04 0.60 0.32 -0.55 8.50 8.92 1n4nA17 CYS 3 HA 0.05 0.15 1.02 -0.75 4.58 5.04 1n4nA17 CYS 3 HB2 0.04 0.11 -0.08 -0.04 2.97 3.00 1n4nA17 CYS 3 HB3 0.07 -0.01 -0.09 -0.04 2.97 2.90 1n4nA17 LYS 4 H 0.07 0.21 0.17 -0.55 8.42 8.31 1n4nA17 LYS 4 HA 0.07 0.41 1.04 -0.75 4.32 5.09 1n4nA17 LYS 4 HB2 0.07 -0.01 -0.13 -0.04 1.87 1.76 1n4nA17 LYS 4 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 1n4nA17 LYS 4 HG2 0.01 0.06 -0.20 -0.04 1.46 1.29 1n4nA17 LYS 4 HG3 0.08 -0.03 -0.12 -0.04 1.46 1.34 1n4nA17 LYS 4 HD2 -0.07 0.10 -0.54 -0.04 1.69 1.15 1n4nA17 LYS 4 HD3 -0.09 -0.08 -0.18 -0.04 1.68 1.29 1n4nA17 LYS 4 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 1n4nA17 LYS 4 HE3 0.01 0.04 -0.14 -0.04 2.99 2.86 1n4nA17 ALA 5 H -0.10 0.82 0.24 -0.55 8.40 8.82 1n4nA17 ALA 5 HA -0.04 0.01 0.60 -0.75 4.34 4.16 1n4nA17 ALA 5 HB3 0.10 0.01 -0.14 -0.04 1.41 1.34 1n4nA17 GLU 6 H -0.10 0.11 0.09 -0.55 8.60 8.16 1n4nA17 GLU 6 HA -0.28 0.16 0.63 -0.75 4.29 4.05 1n4nA17 GLU 6 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 1n4nA17 GLU 6 HB3 -0.08 0.06 -0.09 -0.04 1.99 1.83 1n4nA17 GLU 6 HG2 -0.04 -0.03 -0.12 -0.04 2.34 2.11 1n4nA17 GLU 6 HG3 -0.15 -0.02 -0.34 -0.04 2.34 1.78 1n4nA17 CYS 7 H -0.33 0.50 0.29 -0.55 8.50 8.41 1n4nA17 CYS 7 HA -0.21 0.14 0.33 -0.75 4.58 4.09 1n4nA17 CYS 7 HB2 -0.28 0.00 0.01 -0.04 2.97 2.66 1n4nA17 CYS 7 HB3 -0.03 -0.09 -0.02 -0.04 2.97 2.79 1n4nA17 PRO 8 HA 0.04 0.09 0.39 -0.51 4.44 4.46 1n4nA17 PRO 8 HB2 0.06 -0.01 0.04 -0.04 2.28 2.32 1n4nA17 PRO 8 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1n4nA17 PRO 8 HG2 0.09 0.05 0.08 -0.04 2.03 2.20 1n4nA17 PRO 8 HG3 0.06 0.07 0.09 -0.04 2.03 2.21 1n4nA17 PRO 8 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 1n4nA17 PRO 8 HD3 -0.02 0.23 0.17 -0.04 3.65 3.99 1n4nA17 THR 9 H 0.08 0.14 -0.25 -0.55 8.28 7.70 1n4nA17 THR 9 HA 0.06 0.15 0.56 -0.75 4.39 4.41 1n4nA17 THR 9 HB 0.07 -0.02 0.18 -0.04 4.32 4.51 1n4nA17 THR 9 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 1n4nA17 TRP 10 H 0.16 0.60 -0.60 -0.55 7.97 7.59 1n4nA17 TRP 10 HA -0.03 0.01 0.71 -0.75 4.62 4.57 1n4nA17 TRP 10 HB2 -0.05 -0.01 -0.23 -0.04 3.23 2.90 1n4nA17 TRP 10 HB3 -0.06 0.24 0.04 -0.04 3.23 3.41 1n4nA17 TRP 10 HD1 -0.05 0.07 -0.18 -0.04 7.22 7.03 1n4nA17 TRP 10 HE1 -0.04 0.39 0.03 -0.04 10.20 10.54 1n4nA17 TRP 10 HE3 -0.03 0.13 0.00 -0.04 7.59 7.65 1n4nA17 TRP 10 HZ2 -0.02 0.02 -0.44 -0.04 7.44 6.96 1n4nA17 TRP 10 HZ3 -0.02 0.08 -0.17 -0.04 7.13 6.98 1n4nA17 TRP 10 HH2 -0.02 -0.08 -0.12 -0.04 7.19 6.92 1n4nA17 ASP 11 H -0.60 0.05 0.11 -0.55 8.40 7.42 1n4nA17 ASP 11 HA -0.05 0.17 0.63 -0.75 4.63 4.63 1n4nA17 ASP 11 HB2 -0.08 -0.00 0.17 -0.04 2.71 2.75 1n4nA17 ASP 11 HB3 -0.05 0.12 -0.08 -0.04 2.70 2.66 1n4nA17 SER 12 H -1.25 -0.04 0.10 -0.55 8.46 6.72 1n4nA17 SER 12 HA -0.26 0.27 0.91 -0.75 4.49 4.66 1n4nA17 SER 12 HB2 -0.51 -0.00 -0.02 -0.04 3.95 3.38 1n4nA17 SER 12 HB3 -0.91 0.02 -0.01 -0.04 3.93 2.99 1n4nA17 VAL 13 H -0.13 0.11 0.11 -0.55 8.24 7.78 1n4nA17 VAL 13 HA 0.15 0.24 0.66 -0.75 4.13 4.42 1n4nA17 VAL 13 HB 0.01 -0.06 0.10 -0.04 2.12 2.14 1n4nA17 VAL 13 HG13 0.07 0.03 -0.24 -0.04 0.97 0.79 1n4nA17 VAL 13 HG23 0.00 0.00 -0.08 -0.04 0.95 0.83 1n4nA17 CYS 14 H 0.34 0.45 0.23 -0.55 8.50 8.98 1n4nA17 CYS 14 HA 0.56 -0.04 0.57 -0.75 4.58 4.92 1n4nA17 CYS 14 HB2 0.16 0.10 0.04 -0.04 2.97 3.23 1n4nA17 CYS 14 HB3 0.08 -0.04 0.11 -0.04 2.97 3.08 1n4nA17 ILE 15 H 0.18 0.07 0.24 -0.55 8.25 8.19 1n4nA17 ILE 15 HA 0.06 0.23 0.82 -0.75 4.18 4.54 1n4nA17 ILE 15 HB 0.07 -0.09 0.16 -0.04 1.89 1.99 1n4nA17 ILE 15 HG12 0.05 0.03 -0.11 -0.04 1.49 1.43 1n4nA17 ILE 15 HG13 0.08 0.14 -0.06 -0.04 1.21 1.33 1n4nA17 ILE 15 HG23 0.04 0.00 -0.02 -0.04 0.93 0.91 1n4nA17 ILE 15 HD13 0.03 -0.00 0.01 -0.04 0.88 0.88 1n4nA17 ASN 16 H 0.08 0.04 0.21 -0.55 8.53 8.31 1n4nA17 ASN 16 HA 0.02 0.30 0.93 -0.75 4.76 5.26 1n4nA17 ASN 16 HB2 0.03 0.12 -0.02 -0.04 2.88 2.97 1n4nA17 ASN 16 HB3 0.04 -0.02 0.10 -0.04 2.79 2.86 1n4nA17 ASN 16 HD21 0.03 0.05 0.05 -0.04 7.03 7.11 1n4nA17 ASN 16 HD22 0.02 0.08 0.07 -0.04 7.74 7.87 1n4nA17 LYS 17 H 0.01 0.22 0.18 -0.55 8.42 8.27 1n4nA17 LYS 17 HA -0.04 0.09 0.44 -0.75 4.32 4.06 1n4nA17 LYS 17 HB2 -0.00 -0.02 0.15 -0.04 1.87 1.96 1n4nA17 LYS 17 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 1n4nA17 LYS 17 HG2 0.00 -0.04 0.13 -0.04 1.46 1.51 1n4nA17 LYS 17 HG3 0.00 0.05 0.09 -0.04 1.46 1.56 1n4nA17 LYS 17 HD2 -0.01 0.02 0.22 -0.04 1.69 1.89 1n4nA17 LYS 17 HD3 0.02 0.00 0.08 -0.04 1.68 1.74 1n4nA17 LYS 17 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 1n4nA17 LYS 17 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1n4nA17 LYS 18 H 0.01 0.06 -0.15 -0.55 8.42 7.79 1n4nA17 LYS 18 HA 0.01 0.07 0.36 -0.75 4.32 4.01 1n4nA17 LYS 18 HB2 0.02 0.01 0.10 -0.04 1.87 1.97 1n4nA17 LYS 18 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 1n4nA17 LYS 18 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 1n4nA17 LYS 18 HG3 0.04 0.01 -0.24 -0.04 1.46 1.23 1n4nA17 LYS 18 HD2 0.02 -0.06 0.06 -0.04 1.69 1.67 1n4nA17 LYS 18 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1n4nA17 LYS 18 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 1n4nA17 LYS 18 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 1n4nA17 PRO 19 HA 0.17 0.08 0.37 -0.51 4.44 4.55 1n4nA17 PRO 19 HB2 0.33 0.02 0.06 -0.04 2.28 2.65 1n4nA17 PRO 19 HB3 0.45 0.08 0.07 -0.04 2.02 2.58 1n4nA17 PRO 19 HG2 0.16 -0.12 0.16 -0.04 2.03 2.19 1n4nA17 PRO 19 HG3 0.13 0.09 0.09 -0.04 2.03 2.30 1n4nA17 PRO 19 HD2 0.06 0.38 -0.24 -0.04 3.68 3.84 1n4nA17 PRO 19 HD3 0.06 0.07 0.07 -0.04 3.65 3.81 1n4nA17 CYS 20 H -0.10 0.26 -0.30 -0.55 8.50 7.81 1n4nA17 CYS 20 HA -0.71 0.04 0.38 -0.75 4.58 3.54 1n4nA17 CYS 20 HB2 -0.46 -0.01 -0.07 -0.04 2.97 2.39 1n4nA17 CYS 20 HB3 -0.23 0.22 -0.06 -0.04 2.97 2.85 1n4nA17 VAL 21 H -0.09 0.90 0.10 -0.55 8.24 8.60 1n4nA17 VAL 21 HA -0.06 -0.08 0.39 -0.75 4.13 3.62 1n4nA17 VAL 21 HB -0.01 0.04 0.13 -0.04 2.12 2.24 1n4nA17 VAL 21 HG13 0.00 0.01 -0.05 -0.04 0.97 0.89 1n4nA17 VAL 21 HG23 -0.02 -0.00 0.11 -0.04 0.95 0.99 1n4nA17 ALA 22 H -0.00 0.66 -0.23 -0.55 8.40 8.29 1n4nA17 ALA 22 HA 0.03 0.03 0.41 -0.75 4.34 4.05 1n4nA17 ALA 22 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 1n4nA17 CYS 23 H 0.02 0.46 -0.12 -0.55 8.50 8.32 1n4nA17 CYS 23 HA 0.08 0.03 0.40 -0.75 4.58 4.34 1n4nA17 CYS 23 HB2 0.20 0.10 0.17 -0.04 2.97 3.39 1n4nA17 CYS 23 HB3 -0.11 0.01 0.09 -0.04 2.97 2.93 1n4nA17 CYS 24 H -0.09 0.72 -0.13 -0.55 8.50 8.46 1n4nA17 CYS 24 HA -0.04 0.01 0.29 -0.75 4.58 4.09 1n4nA17 CYS 24 HB2 -0.04 0.08 -0.07 -0.04 2.97 2.91 1n4nA17 CYS 24 HB3 0.04 -0.04 -0.24 -0.04 2.97 2.69 1n4nA17 LYS 25 H 0.03 0.54 -0.31 -0.55 8.42 8.13 1n4nA17 LYS 25 HA 0.06 0.13 0.45 -0.75 4.32 4.20 1n4nA17 LYS 25 HB2 0.03 0.13 0.26 -0.04 1.87 2.25 1n4nA17 LYS 25 HB3 0.03 -0.08 0.02 -0.04 1.79 1.72 1n4nA17 LYS 25 HG2 0.02 0.21 0.05 -0.04 1.46 1.70 1n4nA17 LYS 25 HG3 0.02 -0.13 -0.02 -0.04 1.46 1.29 1n4nA17 LYS 25 HD2 0.02 -0.08 0.02 -0.04 1.69 1.61 1n4nA17 LYS 25 HD3 0.02 -0.05 0.04 -0.04 1.68 1.65 1n4nA17 LYS 25 HE2 0.03 -0.07 0.05 -0.04 2.99 2.95 1n4nA17 LYS 25 HE3 0.05 0.08 0.01 -0.04 2.99 3.08 1n4nA17 LYS 26 H 0.05 0.54 -0.03 -0.55 8.42 8.43 1n4nA17 LYS 26 HA 0.04 0.04 0.48 -0.75 4.32 4.13 1n4nA17 LYS 26 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 1n4nA17 LYS 26 HB3 0.04 -0.05 0.12 -0.04 1.79 1.86 1n4nA17 LYS 26 HG2 0.06 -0.10 0.04 -0.04 1.46 1.41 1n4nA17 LYS 26 HG3 0.06 0.22 0.25 -0.04 1.46 1.96 1n4nA17 LYS 26 HD2 0.08 -0.10 0.05 -0.04 1.69 1.67 1n4nA17 LYS 26 HD3 0.08 0.11 -0.32 -0.04 1.68 1.51 1n4nA17 LYS 26 HE2 0.05 -0.00 -0.05 -0.04 2.99 2.94 1n4nA17 LYS 26 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.96 1n4nA17 ALA 27 H 0.12 0.25 -0.68 -0.55 8.40 7.55 1n4nA17 ALA 27 HA 0.13 0.09 0.69 -0.75 4.34 4.50 1n4nA17 ALA 27 HB3 0.32 0.02 0.07 -0.04 1.41 1.77 1n4nA17 LYS 28 H 0.09 0.35 -0.49 -0.55 8.42 7.82 1n4nA17 LYS 28 HA -0.00 0.06 0.29 -0.75 4.32 3.91 1n4nA17 LYS 28 HB2 -0.03 -0.03 -0.09 -0.04 1.87 1.67 1n4nA17 LYS 28 HB3 -0.12 0.20 0.03 -0.04 1.79 1.85 1n4nA17 LYS 28 HG2 -0.08 -0.06 0.05 -0.04 1.46 1.33 1n4nA17 LYS 28 HG3 -0.17 -0.02 0.21 -0.04 1.46 1.44 1n4nA17 LYS 28 HD2 -0.04 0.09 0.01 -0.04 1.69 1.71 1n4nA17 LYS 28 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1n4nA17 LYS 28 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1n4nA17 LYS 28 HE3 -0.06 -0.03 0.03 -0.04 2.99 2.90 1n4nA17 PHE 29 H 0.22 0.75 0.01 -0.55 8.34 8.77 1n4nA17 PHE 29 HA -0.01 0.11 0.88 -0.75 4.62 4.85 1n4nA17 PHE 29 HB2 -0.03 -0.07 -0.07 -0.04 3.15 2.93 1n4nA17 PHE 29 HB3 -0.03 0.04 -0.17 -0.04 3.06 2.86 1n4nA17 PHE 29 HD2 -0.02 -0.08 -0.56 -0.04 7.28 6.58 1n4nA17 PHE 29 HE2 -0.01 -0.03 -0.17 -0.04 7.38 7.13 1n4nA17 PHE 29 HZ -0.01 -0.06 -0.14 -0.04 7.32 7.07 1n4nA17 SER 30 H 0.10 0.18 0.40 -0.55 8.46 8.59 1n4nA17 SER 30 HA 0.04 0.03 0.42 -0.75 4.49 4.22 1n4nA17 SER 30 HB2 0.06 0.05 0.12 -0.04 3.95 4.13 1n4nA17 SER 30 HB3 0.03 -0.04 0.08 -0.04 3.93 3.95 1n4nA17 ASP 31 H 0.10 0.51 0.14 -0.55 8.40 8.60 1n4nA17 ASP 31 HA 0.02 0.12 0.54 -0.75 4.63 4.56 1n4nA17 ASP 31 HB2 0.02 0.13 -0.14 -0.04 2.71 2.69 1n4nA17 ASP 31 HB3 0.04 -0.04 -0.09 -0.04 2.70 2.58 1n4nA17 GLY 32 H -0.03 0.17 0.12 -0.55 8.43 8.14 1n4nA17 GLY 32 HA2 -0.17 0.34 1.05 -0.51 4.01 4.72 1n4nA17 GLY 32 HA3 -0.20 -0.03 -0.00 -0.51 4.01 3.27 1n4nA17 HIS 33 H -0.45 0.88 0.24 -0.55 8.41 8.54 1n4nA17 HIS 33 HA -0.11 0.07 0.92 -0.75 4.63 4.76 1n4nA17 HIS 33 HB2 -0.06 0.06 -0.00 -0.04 3.26 3.22 1n4nA17 HIS 33 HB3 -0.06 0.00 -0.15 -0.04 3.20 2.95 1n4nA17 HIS 33 HD2 -0.06 0.14 -0.29 -0.04 6.97 6.72 1n4nA17 HIS 33 HE1 -0.04 -0.01 -0.15 -0.04 7.75 7.51 1n4nA17 CYS 34 H -0.03 0.10 0.05 -0.55 8.50 8.06 1n4nA17 CYS 34 HA -0.18 0.04 0.33 -0.75 4.58 4.01 1n4nA17 CYS 34 HB2 0.01 0.07 -0.02 -0.04 2.97 2.98 1n4nA17 CYS 34 HB3 0.00 0.10 -0.01 -0.04 2.97 3.03 1n4nA17 SER 35 H -0.06 0.27 0.00 -0.55 8.46 8.13 1n4nA17 SER 35 HA 0.05 0.22 0.62 -0.75 4.49 4.62 1n4nA17 SER 35 HB2 0.01 -0.35 0.27 -0.04 3.95 3.84 1n4nA17 SER 35 HB3 -0.04 0.14 0.11 -0.04 3.93 4.10 1n4nA17 LYS 36 H 0.02 -0.02 0.21 -0.55 8.42 8.07 1n4nA17 LYS 36 HA 0.02 0.31 0.93 -0.75 4.32 4.84 1n4nA17 LYS 36 HB2 0.02 0.09 -0.07 -0.04 1.87 1.87 1n4nA17 LYS 36 HB3 0.02 -0.05 0.07 -0.04 1.79 1.79 1n4nA17 LYS 36 HG2 0.02 0.01 -0.24 -0.04 1.46 1.20 1n4nA17 LYS 36 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 1n4nA17 LYS 36 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1n4nA17 LYS 36 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1n4nA17 LYS 36 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1n4nA17 LYS 36 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1n4nA17 ILE 37 H 0.02 -0.05 0.19 -0.55 8.25 7.86 1n4nA17 ILE 37 HA 0.02 0.15 0.42 -0.75 4.18 4.01 1n4nA17 ILE 37 HB 0.02 -0.12 0.14 -0.04 1.89 1.89 1n4nA17 ILE 37 HG12 0.01 0.08 0.07 -0.04 1.49 1.62 1n4nA17 ILE 37 HG13 0.01 -0.14 0.16 -0.04 1.21 1.21 1n4nA17 ILE 37 HG23 0.02 0.04 -0.04 -0.04 0.93 0.90 1n4nA17 ILE 37 HD13 0.01 0.03 0.04 -0.04 0.88 0.91 1n4nA17 LEU 38 H 0.03 -0.09 -0.08 -0.55 8.37 7.68 1n4nA17 LEU 38 HA 0.04 0.30 0.66 -0.75 4.35 4.60 1n4nA17 LEU 38 HB2 0.03 0.04 -0.19 -0.04 1.64 1.48 1n4nA17 LEU 38 HB3 0.06 -0.07 -0.03 -0.04 1.64 1.56 1n4nA17 LEU 38 HG 0.05 0.02 0.06 -0.04 1.64 1.73 1n4nA17 LEU 38 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 1n4nA17 LEU 38 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1n4nA17 ARG 39 H 0.05 0.04 -0.43 -0.55 8.46 7.57 1n4nA17 ARG 39 HA 0.06 0.15 0.06 -0.75 4.34 3.86 1n4nA17 ARG 39 HB2 0.12 0.15 -0.09 -0.04 1.90 2.04 1n4nA17 ARG 39 HB3 0.14 -0.05 0.27 -0.04 1.80 2.11 1n4nA17 ARG 39 HG2 0.05 -0.01 -0.26 -0.04 1.67 1.41 1n4nA17 ARG 39 HG3 0.06 0.01 -0.10 -0.04 1.67 1.61 1n4nA17 ARG 39 HD2 0.04 0.13 -0.05 -0.04 3.22 3.30 1n4nA17 ARG 39 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 1n4nA17 ARG 40 H 0.07 -0.18 -0.48 -0.55 8.46 7.32 1n4nA17 ARG 40 HA 0.43 0.22 0.39 -0.75 4.34 4.63 1n4nA17 ARG 40 HB2 0.02 -0.14 -0.01 -0.04 1.90 1.73 1n4nA17 ARG 40 HB3 0.03 0.08 -0.11 -0.04 1.80 1.76 1n4nA17 ARG 40 HG2 0.26 0.12 -0.09 -0.04 1.67 1.92 1n4nA17 ARG 40 HG3 0.11 -0.05 -0.13 -0.04 1.67 1.57 1n4nA17 ARG 40 HD2 0.05 -0.09 -0.05 -0.04 3.22 3.09 1n4nA17 ARG 40 HD3 0.07 0.05 -0.05 -0.04 3.22 3.25 1n4nA17 CYS 41 H -1.02 0.20 0.08 -0.55 8.50 7.21 1n4nA17 CYS 41 HA -0.69 0.07 0.34 -0.75 4.58 3.55 1n4nA17 CYS 41 HB2 -2.73 0.02 0.03 -0.04 2.97 0.25 1n4nA17 CYS 41 HB3 -1.34 0.02 0.17 -0.04 2.97 1.78 1n4nA17 LEU 42 H -0.48 0.58 0.24 -0.55 8.37 8.17 1n4nA17 LEU 42 HA -0.35 0.00 0.48 -0.75 4.35 3.73 1n4nA17 LEU 42 HB2 -0.84 0.26 0.18 -0.04 1.64 1.20 1n4nA17 LEU 42 HB3 -0.60 0.00 -0.09 -0.04 1.64 0.91 1n4nA17 LEU 42 HG -0.16 -0.02 -0.11 -0.04 1.64 1.31 1n4nA17 LEU 42 HD13 -0.15 -0.06 -0.16 -0.04 0.93 0.53 1n4nA17 LEU 42 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 1n4nA17 CYS 43 H -0.44 0.42 0.06 -0.55 8.50 7.99 1n4nA17 CYS 43 HA -0.30 0.10 0.87 -0.75 4.58 4.49 1n4nA17 CYS 43 HB2 -1.43 0.34 0.15 -0.04 2.97 1.99 1n4nA17 CYS 43 HB3 -1.08 0.01 -0.08 -0.04 2.97 1.79 1n4nA17 THR 44 H 0.03 0.77 0.41 -0.55 8.28 8.95 1n4nA17 THR 44 HA 0.18 0.50 1.27 -0.75 4.39 5.58 1n4nA17 THR 44 HB 0.10 -0.01 0.03 -0.04 4.32 4.40 1n4nA17 THR 44 HG23 0.16 -0.01 -0.14 -0.04 1.22 1.19 1n4nA17 LYS 45 H 0.16 0.75 0.42 -0.55 8.42 9.20 1n4nA17 LYS 45 HA 0.04 -0.01 0.66 -0.75 4.32 4.26 1n4nA17 LYS 45 HB2 -0.15 0.05 0.33 -0.04 1.87 2.06 1n4nA17 LYS 45 HB3 -0.04 -0.05 -0.20 -0.04 1.79 1.46 1n4nA17 LYS 45 HG2 -0.27 -0.08 -0.22 -0.04 1.46 0.85 1n4nA17 LYS 45 HG3 -0.20 0.19 -0.34 -0.04 1.46 1.07 1n4nA17 LYS 45 HD2 -0.60 0.40 0.10 -0.04 1.69 1.55 1n4nA17 LYS 45 HD3 -2.01 -0.05 -0.19 -0.04 1.68 -0.60 1n4nA17 LYS 45 HE2 -0.42 -0.01 -0.02 -0.04 2.99 2.51 1n4nA17 LYS 45 HE3 -0.33 -0.12 -0.11 -0.04 2.99 2.39 1n4nA17 GLU 46 H -0.06 0.12 0.22 -0.55 8.60 8.34 1n4nA17 GLU 46 HA -0.01 0.39 0.74 -0.75 4.29 4.66 1n4nA17 GLU 46 HB2 -0.02 0.03 0.08 -0.04 2.09 2.13 1n4nA17 GLU 46 HB3 -0.02 -0.04 0.14 -0.04 1.99 2.03 1n4nA17 GLU 46 HG2 -0.05 0.01 -0.03 -0.04 2.34 2.23 1n4nA17 GLU 46 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 1n4nA17 CYS 47 H -0.02 0.49 0.08 -0.55 8.50 8.50 1n4nA17 CYS 47 HA -0.03 0.08 0.18 -0.75 4.58 4.06 1n4nA17 CYS 47 HB2 -0.04 -0.01 0.06 -0.04 2.97 2.95 1n4nA17 CYS 47 HB3 -0.06 0.19 -0.38 -0.04 2.97 2.68