============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 -2.491 -4.345 5.875 -99.200 -91.000 TYR 11 0.840 9.143 -1.780 -3.598 -99.200 -91.000 TYR 13 0.840 -0.230 2.059 2.637 -99.200 -91.000 PHE 30 1.000 -2.792 -2.202 1.675 -99.200 -91.000 TRP 37 1.040 -1.622 3.188 -4.277 -99.200 -91.000 TRP6 37 1.020 -0.855 1.310 -3.004 -99.200 -91.000 PHE 49 1.000 -4.792 -5.704 0.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bfyA12 MET 1 HA 0.10 -0.03 0.14 -0.75 4.52 3.98 1bfyA12 MET 1 HB2 0.09 -0.14 0.10 -0.04 2.15 2.16 1bfyA12 MET 1 HB3 0.14 -0.02 0.01 -0.04 2.03 2.12 1bfyA12 MET 1 HG2 0.05 -0.07 0.03 -0.04 2.63 2.61 1bfyA12 MET 1 HG3 0.05 0.02 0.02 -0.04 2.56 2.62 1bfyA12 MET 1 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1bfyA12 LYS 2 H 0.10 -0.02 0.08 -0.55 8.42 8.02 1bfyA12 LYS 2 HA 0.07 -0.04 0.40 -0.75 4.32 3.99 1bfyA12 LYS 2 HB2 0.02 0.22 0.24 -0.04 1.87 2.30 1bfyA12 LYS 2 HB3 -0.00 0.02 0.24 -0.04 1.79 2.00 1bfyA12 LYS 2 HG2 0.03 -0.04 0.01 -0.04 1.46 1.42 1bfyA12 LYS 2 HG3 0.06 -0.04 -0.41 -0.04 1.46 1.03 1bfyA12 LYS 2 HD2 -0.01 0.06 -0.07 -0.04 1.69 1.63 1bfyA12 LYS 2 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 1bfyA12 LYS 2 HE2 0.03 0.03 -0.08 -0.04 2.99 2.93 1bfyA12 LYS 2 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1bfyA12 LYS 3 H 0.03 0.25 0.31 -0.55 8.42 8.45 1bfyA12 LYS 3 HA 0.25 0.18 0.60 -0.75 4.32 4.60 1bfyA12 LYS 3 HB2 0.02 0.02 0.20 -0.04 1.87 2.07 1bfyA12 LYS 3 HB3 0.09 0.05 0.14 -0.04 1.79 2.03 1bfyA12 LYS 3 HG2 0.05 -0.11 0.12 -0.04 1.46 1.47 1bfyA12 LYS 3 HG3 0.04 -0.03 0.14 -0.04 1.46 1.58 1bfyA12 LYS 3 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 1bfyA12 LYS 3 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 1bfyA12 LYS 3 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1bfyA12 LYS 3 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1bfyA12 TYR 4 H 0.34 0.63 0.33 -0.55 8.29 9.05 1bfyA12 TYR 4 HA 0.05 0.14 0.93 -0.75 4.56 4.93 1bfyA12 TYR 4 HB2 0.23 -0.06 0.01 -0.04 3.06 3.20 1bfyA12 TYR 4 HB3 -0.20 0.04 -0.17 -0.04 2.98 2.62 1bfyA12 TYR 4 HD2 0.04 -0.01 -0.55 -0.04 7.15 6.59 1bfyA12 TYR 4 HE2 0.07 0.20 -0.10 -0.04 6.85 6.98 1bfyA12 THR 5 H 0.07 0.60 0.25 -0.55 8.28 8.65 1bfyA12 THR 5 HA 0.16 0.17 0.70 -0.75 4.39 4.66 1bfyA12 THR 5 HB 0.07 -0.10 0.09 -0.04 4.32 4.34 1bfyA12 THR 5 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 1bfyA12 CYS 6 H 0.20 0.70 0.14 -0.55 8.50 8.99 1bfyA12 CYS 6 HA 0.25 0.12 0.51 -0.75 4.58 4.71 1bfyA12 CYS 6 HB2 0.27 0.14 -0.03 -0.04 2.97 3.32 1bfyA12 CYS 6 HB3 0.21 0.01 -0.26 -0.04 2.97 2.89 1bfyA12 THR 7 H 0.11 0.02 -0.69 -0.55 8.28 7.18 1bfyA12 THR 7 HA 0.06 -0.04 0.27 -0.75 4.39 3.92 1bfyA12 THR 7 HB 0.07 0.10 0.20 -0.04 4.32 4.64 1bfyA12 THR 7 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.07 1bfyA12 VAL 8 H 0.08 0.64 0.26 -0.55 8.24 8.67 1bfyA12 VAL 8 HA 0.04 0.04 0.45 -0.75 4.13 3.91 1bfyA12 VAL 8 HB 0.06 -0.02 0.19 -0.04 2.12 2.31 1bfyA12 VAL 8 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1bfyA12 VAL 8 HG23 0.04 0.00 0.07 -0.04 0.95 1.02 1bfyA12 CYS 9 H 0.11 0.12 -0.08 -0.55 8.50 8.10 1bfyA12 CYS 9 HA 0.08 0.19 0.70 -0.75 4.58 4.80 1bfyA12 CYS 9 HB2 0.28 -0.09 0.08 -0.04 2.97 3.19 1bfyA12 CYS 9 HB3 0.15 0.05 0.03 -0.04 2.97 3.16 1bfyA12 GLY 10 H 0.04 0.12 0.06 -0.55 8.43 8.10 1bfyA12 GLY 10 HA2 0.06 0.13 0.51 -0.51 4.01 4.20 1bfyA12 GLY 10 HA3 -0.02 0.02 0.33 -0.51 4.01 3.83 1bfyA12 TYR 11 H -0.18 0.08 0.05 -0.55 8.29 7.68 1bfyA12 TYR 11 HA 0.08 0.04 0.28 -0.75 4.56 4.21 1bfyA12 TYR 11 HB2 0.10 -0.05 -0.14 -0.04 3.06 2.93 1bfyA12 TYR 11 HB3 0.12 0.07 0.08 -0.04 2.98 3.21 1bfyA12 TYR 11 HD2 0.05 -0.10 -0.03 -0.04 7.15 7.04 1bfyA12 TYR 11 HE2 0.02 -0.03 0.06 -0.04 6.85 6.86 1bfyA12 ILE 12 H 0.08 -0.04 -0.21 -0.55 8.25 7.54 1bfyA12 ILE 12 HA 0.22 0.27 0.46 -0.75 4.18 4.38 1bfyA12 ILE 12 HB 0.06 -0.08 0.06 -0.04 1.89 1.89 1bfyA12 ILE 12 HG12 0.10 0.04 -0.23 -0.04 1.49 1.35 1bfyA12 ILE 12 HG13 0.08 -0.05 -0.13 -0.04 1.21 1.07 1bfyA12 ILE 12 HG23 0.08 -0.02 -0.21 -0.04 0.93 0.75 1bfyA12 ILE 12 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 1bfyA12 TYR 13 H 0.43 0.65 0.45 -0.55 8.29 9.27 1bfyA12 TYR 13 HA 0.21 0.05 0.56 -0.75 4.56 4.63 1bfyA12 TYR 13 HB2 0.46 0.06 0.10 -0.04 3.06 3.64 1bfyA12 TYR 13 HB3 0.53 -0.02 0.17 -0.04 2.98 3.62 1bfyA12 TYR 13 HD2 0.11 0.00 -0.19 -0.04 7.15 7.03 1bfyA12 TYR 13 HE2 -0.31 -0.01 -0.17 -0.04 6.85 6.32 1bfyA12 ASN 14 H -0.53 0.28 0.13 -0.55 8.53 7.86 1bfyA12 ASN 14 HA -0.05 0.18 0.85 -0.75 4.76 4.99 1bfyA12 ASN 14 HB2 -0.05 0.10 -0.01 -0.04 2.88 2.87 1bfyA12 ASN 14 HB3 -0.14 0.03 0.19 -0.04 2.79 2.82 1bfyA12 ASN 14 HD21 -0.04 0.06 0.01 -0.04 7.03 7.01 1bfyA12 ASN 14 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 1bfyA12 PRO 15 HA -0.02 0.19 0.31 -0.51 4.44 4.41 1bfyA12 PRO 15 HB2 0.09 -0.03 -0.22 -0.04 2.28 2.07 1bfyA12 PRO 15 HB3 0.28 0.19 -0.02 -0.04 2.02 2.42 1bfyA12 PRO 15 HG2 0.09 -0.10 -0.01 -0.04 2.03 1.97 1bfyA12 PRO 15 HG3 0.23 0.34 -0.12 -0.04 2.03 2.45 1bfyA12 PRO 15 HD2 0.06 0.00 0.01 -0.04 3.68 3.71 1bfyA12 PRO 15 HD3 0.25 0.35 -0.07 -0.04 3.65 4.14 1bfyA12 GLU 16 H -0.02 0.15 -0.18 -0.55 8.60 8.00 1bfyA12 GLU 16 HA -0.01 0.06 0.34 -0.75 4.29 3.92 1bfyA12 GLU 16 HB2 -0.02 0.00 0.03 -0.04 2.09 2.06 1bfyA12 GLU 16 HB3 -0.01 0.06 0.05 -0.04 1.99 2.04 1bfyA12 GLU 16 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1bfyA12 GLU 16 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1bfyA12 ASP 17 H -0.10 0.11 -0.50 -0.55 8.40 7.36 1bfyA12 ASP 17 HA -0.05 0.07 0.64 -0.75 4.63 4.54 1bfyA12 ASP 17 HB2 -0.13 0.14 0.16 -0.04 2.71 2.84 1bfyA12 ASP 17 HB3 -0.06 0.02 0.06 -0.04 2.70 2.67 1bfyA12 GLY 18 H -0.20 0.24 0.01 -0.55 8.43 7.93 1bfyA12 GLY 18 HA2 -0.13 0.01 0.23 -0.51 4.01 3.62 1bfyA12 GLY 18 HA3 -0.06 0.13 0.17 -0.51 4.01 3.74 1bfyA12 ASP 19 H -0.02 0.64 0.05 -0.55 8.40 8.52 1bfyA12 ASP 19 HA 0.06 0.12 0.52 -0.75 4.63 4.59 1bfyA12 ASP 19 HB2 0.21 0.02 -0.02 -0.04 2.71 2.88 1bfyA12 ASP 19 HB3 0.42 -0.11 0.19 -0.04 2.70 3.16 1bfyA12 PRO 20 HA 0.02 0.02 0.04 -0.51 4.44 4.01 1bfyA12 PRO 20 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 1bfyA12 PRO 20 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1bfyA12 PRO 20 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 1bfyA12 PRO 20 HG3 -0.00 0.12 0.09 -0.04 2.03 2.19 1bfyA12 PRO 20 HD2 0.01 0.11 -0.04 -0.04 3.68 3.73 1bfyA12 PRO 20 HD3 -0.01 0.28 0.08 -0.04 3.65 3.96 1bfyA12 ASP 21 H 0.05 0.16 -0.22 -0.55 8.40 7.84 1bfyA12 ASP 21 HA 0.04 0.08 0.31 -0.75 4.63 4.31 1bfyA12 ASP 21 HB2 0.06 -0.01 -0.01 -0.04 2.71 2.70 1bfyA12 ASP 21 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 1bfyA12 ASN 22 H 0.13 0.18 -0.45 -0.55 8.53 7.85 1bfyA12 ASN 22 HA 0.09 0.12 0.66 -0.75 4.76 4.87 1bfyA12 ASN 22 HB2 0.51 0.08 0.08 -0.04 2.88 3.51 1bfyA12 ASN 22 HB3 0.20 0.02 0.05 -0.04 2.79 3.01 1bfyA12 ASN 22 HD21 0.20 -0.03 0.01 -0.04 7.03 7.17 1bfyA12 ASN 22 HD22 0.13 0.01 -0.02 -0.04 7.74 7.82 1bfyA12 GLY 23 H 0.12 0.17 -0.01 -0.55 8.43 8.17 1bfyA12 GLY 23 HA2 0.05 0.10 0.16 -0.51 4.01 3.81 1bfyA12 GLY 23 HA3 0.09 0.13 0.74 -0.51 4.01 4.47 1bfyA12 VAL 24 H 0.04 0.43 -0.07 -0.55 8.24 8.09 1bfyA12 VAL 24 HA -0.15 0.16 0.74 -0.75 4.13 4.12 1bfyA12 VAL 24 HB -0.17 -0.10 0.08 -0.04 2.12 1.89 1bfyA12 VAL 24 HG13 -0.30 0.01 -0.13 -0.04 0.97 0.50 1bfyA12 VAL 24 HG23 -0.95 0.02 -0.18 -0.04 0.95 -0.20 1bfyA12 ASN 25 H -0.07 0.17 0.07 -0.55 8.53 8.15 1bfyA12 ASN 25 HA -0.03 0.04 0.34 -0.75 4.76 4.36 1bfyA12 ASN 25 HB2 -0.05 -0.04 0.05 -0.04 2.88 2.81 1bfyA12 ASN 25 HB3 -0.03 0.16 0.01 -0.04 2.79 2.89 1bfyA12 ASN 25 HD21 -0.04 0.00 -0.00 -0.04 7.03 6.95 1bfyA12 ASN 25 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.65 1bfyA12 PRO 26 HA -0.04 0.08 0.11 -0.51 4.44 4.08 1bfyA12 PRO 26 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 1bfyA12 PRO 26 HB3 -0.03 0.16 -0.01 -0.04 2.02 2.10 1bfyA12 PRO 26 HG2 -0.02 -0.02 0.06 -0.04 2.03 2.01 1bfyA12 PRO 26 HG3 -0.02 0.02 0.09 -0.04 2.03 2.09 1bfyA12 PRO 26 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 1bfyA12 PRO 26 HD3 -0.02 0.15 0.21 -0.04 3.65 3.94 1bfyA12 GLY 27 H -0.02 0.58 0.17 -0.55 8.43 8.61 1bfyA12 GLY 27 HA2 0.00 -0.10 0.08 -0.51 4.01 3.48 1bfyA12 GLY 27 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 1bfyA12 THR 28 H -0.01 0.28 -0.17 -0.55 8.28 7.84 1bfyA12 THR 28 HA -0.06 0.07 0.70 -0.75 4.39 4.35 1bfyA12 THR 28 HB -0.08 -0.02 -0.01 -0.04 4.32 4.17 1bfyA12 THR 28 HG23 -0.23 0.00 -0.27 -0.04 1.22 0.68 1bfyA12 ASP 29 H -0.05 0.17 0.11 -0.55 8.40 8.08 1bfyA12 ASP 29 HA 0.04 0.11 0.47 -0.75 4.63 4.50 1bfyA12 ASP 29 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 1bfyA12 ASP 29 HB3 -0.06 -0.19 0.11 -0.04 2.70 2.52 1bfyA12 PHE 30 H 0.02 0.28 0.12 -0.55 8.34 8.21 1bfyA12 PHE 30 HA -0.84 0.06 0.31 -0.75 4.62 3.39 1bfyA12 PHE 30 HB2 -0.46 0.08 0.05 -0.04 3.15 2.79 1bfyA12 PHE 30 HB3 -0.76 0.04 -0.05 -0.04 3.06 2.24 1bfyA12 PHE 30 HD2 -0.79 0.02 -0.20 -0.04 7.28 6.27 1bfyA12 PHE 30 HE2 -1.08 -0.00 -0.13 -0.04 7.38 6.13 1bfyA12 PHE 30 HZ -0.18 -0.03 -0.15 -0.04 7.32 6.93 1bfyA12 LYS 31 H -0.07 0.04 -0.43 -0.55 8.42 7.40 1bfyA12 LYS 31 HA -0.03 0.13 0.40 -0.75 4.32 4.07 1bfyA12 LYS 31 HB2 0.02 0.01 0.03 -0.04 1.87 1.90 1bfyA12 LYS 31 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1bfyA12 LYS 31 HG2 -0.02 -0.13 0.02 -0.04 1.46 1.29 1bfyA12 LYS 31 HG3 -0.03 0.06 -0.15 -0.04 1.46 1.30 1bfyA12 LYS 31 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1bfyA12 LYS 31 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 1bfyA12 LYS 31 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1bfyA12 LYS 31 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1bfyA12 ASP 32 H -0.15 0.07 -0.28 -0.55 8.40 7.50 1bfyA12 ASP 32 HA -0.09 0.01 0.21 -0.75 4.63 4.01 1bfyA12 ASP 32 HB2 -0.13 0.04 0.05 -0.04 2.71 2.62 1bfyA12 ASP 32 HB3 -0.10 -0.02 0.05 -0.04 2.70 2.59 1bfyA12 ILE 33 H -0.42 0.23 -0.54 -0.55 8.25 6.97 1bfyA12 ILE 33 HA -0.43 -0.05 0.33 -0.75 4.18 3.28 1bfyA12 ILE 33 HB -0.81 0.21 -0.03 -0.04 1.89 1.21 1bfyA12 ILE 33 HG12 -0.87 -0.08 -0.16 -0.04 1.49 0.35 1bfyA12 ILE 33 HG13 -0.89 0.10 -0.22 -0.04 1.21 0.16 1bfyA12 ILE 33 HG23 -1.00 0.01 -0.18 -0.04 0.93 -0.28 1bfyA12 ILE 33 HD13 -2.54 -0.02 -0.13 -0.04 0.88 -1.85 1bfyA12 PRO 34 HA -0.05 0.10 0.43 -0.51 4.44 4.41 1bfyA12 PRO 34 HB2 0.02 -0.16 0.02 -0.04 2.28 2.12 1bfyA12 PRO 34 HB3 -0.02 0.06 0.14 -0.04 2.02 2.15 1bfyA12 PRO 34 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1bfyA12 PRO 34 HG3 -0.06 0.07 0.10 -0.04 2.03 2.11 1bfyA12 PRO 34 HD2 -0.27 0.05 0.14 -0.04 3.68 3.56 1bfyA12 PRO 34 HD3 -0.22 0.16 0.24 -0.04 3.65 3.79 1bfyA12 ASP 35 H 0.00 0.16 0.21 -0.55 8.40 8.22 1bfyA12 ASP 35 HA 0.07 0.18 0.45 -0.75 4.63 4.57 1bfyA12 ASP 35 HB2 0.03 -0.06 0.17 -0.04 2.71 2.80 1bfyA12 ASP 35 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 1bfyA12 ASP 36 H 0.05 -0.02 -0.41 -0.55 8.40 7.47 1bfyA12 ASP 36 HA 0.03 0.06 0.48 -0.75 4.63 4.45 1bfyA12 ASP 36 HB2 0.04 -0.07 0.04 -0.04 2.71 2.68 1bfyA12 ASP 36 HB3 0.05 0.05 -0.08 -0.04 2.70 2.67 1bfyA12 TRP 37 H 0.20 0.48 -0.40 -0.55 7.97 7.70 1bfyA12 TRP 37 HA -0.06 0.04 0.42 -0.75 4.62 4.27 1bfyA12 TRP 37 HB2 -0.10 -0.06 0.01 -0.04 3.23 3.03 1bfyA12 TRP 37 HB3 -0.16 0.17 -0.01 -0.04 3.23 3.20 1bfyA12 TRP 37 HD1 -0.06 0.06 -0.17 -0.04 7.22 7.01 1bfyA12 TRP 37 HE1 -0.01 -0.11 -0.06 -0.04 10.20 9.97 1bfyA12 TRP 37 HE3 -0.24 0.01 -0.37 -0.04 7.59 6.95 1bfyA12 TRP 37 HZ2 0.11 -0.07 -0.05 -0.04 7.44 7.38 1bfyA12 TRP 37 HZ3 -0.19 -0.04 -0.23 -0.04 7.13 6.63 1bfyA12 TRP 37 HH2 0.12 -0.02 -0.11 -0.04 7.19 7.14 1bfyA12 VAL 38 H -1.04 0.18 0.14 -0.55 8.24 6.97 1bfyA12 VAL 38 HA -0.45 0.07 0.77 -0.75 4.13 3.77 1bfyA12 VAL 38 HB -0.34 0.01 -0.07 -0.04 2.12 1.68 1bfyA12 VAL 38 HG13 -0.15 0.03 -0.23 -0.04 0.97 0.58 1bfyA12 VAL 38 HG23 -0.32 0.00 -0.01 -0.04 0.95 0.58 1bfyA12 CYS 39 H -0.44 0.41 0.11 -0.55 8.50 8.04 1bfyA12 CYS 39 HA -0.69 0.14 0.34 -0.75 4.58 3.61 1bfyA12 CYS 39 HB2 -0.08 0.08 0.01 -0.04 2.97 2.93 1bfyA12 CYS 39 HB3 -0.19 -0.11 0.10 -0.04 2.97 2.74 1bfyA12 PRO 40 HA -0.22 0.08 0.41 -0.51 4.44 4.20 1bfyA12 PRO 40 HB2 -0.02 0.01 0.07 -0.04 2.28 2.30 1bfyA12 PRO 40 HB3 0.04 0.03 0.09 -0.04 2.02 2.13 1bfyA12 PRO 40 HG2 0.07 -0.01 0.11 -0.04 2.03 2.16 1bfyA12 PRO 40 HG3 0.25 0.05 0.05 -0.04 2.03 2.34 1bfyA12 PRO 40 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 1bfyA12 PRO 40 HD3 0.04 0.20 0.17 -0.04 3.65 4.02 1bfyA12 LEU 41 H -0.27 0.31 0.25 -0.55 8.37 8.10 1bfyA12 LEU 41 HA -0.19 0.02 0.28 -0.75 4.35 3.71 1bfyA12 LEU 41 HB2 -0.50 0.14 0.36 -0.04 1.64 1.60 1bfyA12 LEU 41 HB3 -0.11 -0.02 0.14 -0.04 1.64 1.61 1bfyA12 LEU 41 HG -0.13 -0.05 -0.49 -0.04 1.64 0.93 1bfyA12 LEU 41 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.93 1bfyA12 LEU 41 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 1bfyA12 CYS 42 H -0.22 0.14 -0.10 -0.55 8.50 7.78 1bfyA12 CYS 42 HA -0.09 0.14 0.69 -0.75 4.58 4.56 1bfyA12 CYS 42 HB2 -0.19 0.11 -0.35 -0.04 2.97 2.50 1bfyA12 CYS 42 HB3 -0.20 0.05 -0.07 -0.04 2.97 2.71 1bfyA12 GLY 43 H -0.12 0.19 0.12 -0.55 8.43 8.06 1bfyA12 GLY 43 HA2 -0.09 0.05 0.39 -0.51 4.01 3.84 1bfyA12 GLY 43 HA3 -0.06 0.11 0.47 -0.51 4.01 4.03 1bfyA12 VAL 44 H -0.05 0.02 0.12 -0.55 8.24 7.78 1bfyA12 VAL 44 HA -0.02 0.10 0.55 -0.75 4.13 4.00 1bfyA12 VAL 44 HB 0.01 -0.00 0.16 -0.04 2.12 2.25 1bfyA12 VAL 44 HG13 0.04 0.07 0.08 -0.04 0.97 1.12 1bfyA12 VAL 44 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 1bfyA12 GLY 45 H 0.00 0.06 0.16 -0.55 8.43 8.10 1bfyA12 GLY 45 HA2 -0.08 0.12 0.63 -0.51 4.01 4.17 1bfyA12 GLY 45 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 1bfyA12 LYS 46 H 0.13 0.49 0.13 -0.55 8.42 8.62 1bfyA12 LYS 46 HA 0.37 0.01 0.56 -0.75 4.32 4.51 1bfyA12 LYS 46 HB2 0.13 0.00 -0.08 -0.04 1.87 1.89 1bfyA12 LYS 46 HB3 0.39 -0.00 -0.04 -0.04 1.79 2.09 1bfyA12 LYS 46 HG2 0.16 0.09 0.11 -0.04 1.46 1.79 1bfyA12 LYS 46 HG3 0.18 -0.05 0.02 -0.04 1.46 1.57 1bfyA12 LYS 46 HD2 -0.05 -0.01 -0.27 -0.04 1.69 1.32 1bfyA12 LYS 46 HD3 -0.02 -0.06 -0.39 -0.04 1.68 1.17 1bfyA12 LYS 46 HE2 -0.18 -0.12 -0.12 -0.04 2.99 2.53 1bfyA12 LYS 46 HE3 -0.76 -0.07 -0.08 -0.04 2.99 2.04 1bfyA12 ASP 47 H 0.39 0.19 0.01 -0.55 8.40 8.44 1bfyA12 ASP 47 HA 0.23 0.16 0.56 -0.75 4.63 4.82 1bfyA12 ASP 47 HB2 0.10 -0.04 0.03 -0.04 2.71 2.77 1bfyA12 ASP 47 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 1bfyA12 GLN 48 H 0.12 0.15 0.11 -0.55 8.47 8.31 1bfyA12 GLN 48 HA -0.22 0.15 0.74 -0.75 4.36 4.28 1bfyA12 GLN 48 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1bfyA12 GLN 48 HB3 0.03 0.01 0.13 -0.04 2.02 2.16 1bfyA12 GLN 48 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 1bfyA12 GLN 48 HG3 -0.06 0.02 -0.06 -0.04 2.39 2.26 1bfyA12 GLN 48 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 1bfyA12 GLN 48 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.59 1bfyA12 PHE 49 H -0.60 0.31 0.09 -0.55 8.34 7.58 1bfyA12 PHE 49 HA 0.01 0.24 0.77 -0.75 4.62 4.89 1bfyA12 PHE 49 HB2 -0.61 0.03 -0.12 -0.04 3.15 2.40 1bfyA12 PHE 49 HB3 -0.11 0.02 -0.18 -0.04 3.06 2.76 1bfyA12 PHE 49 HD2 -0.33 -0.11 -0.39 -0.04 7.28 6.41 1bfyA12 PHE 49 HE2 -0.04 -0.00 -0.30 -0.04 7.38 7.01 1bfyA12 PHE 49 HZ 0.05 0.01 -0.11 -0.04 7.32 7.24 1bfyA12 GLU 50 H 0.15 0.46 0.23 -0.55 8.60 8.90 1bfyA12 GLU 50 HA 0.02 0.12 0.74 -0.75 4.29 4.42 1bfyA12 GLU 50 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 1bfyA12 GLU 50 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 1bfyA12 GLU 50 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.27 1bfyA12 GLU 50 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.14 1bfyA12 GLU 51 H -0.16 0.11 0.19 -0.55 8.60 8.19 1bfyA12 GLU 51 HA -1.30 0.27 0.64 -0.75 4.29 3.15 1bfyA12 GLU 51 HB2 -0.50 0.06 0.09 -0.04 2.09 1.70 1bfyA12 GLU 51 HB3 -0.21 -0.07 0.12 -0.04 1.99 1.79 1bfyA12 GLU 51 HG2 -0.21 -0.14 -0.34 -0.04 2.34 1.61 1bfyA12 GLU 51 HG3 -0.46 0.22 0.02 -0.04 2.34 2.08 1bfyA12 VAL 52 H -0.33 0.90 0.14 -0.55 8.24 8.39 1bfyA12 VAL 52 HA -0.08 0.09 0.72 -0.75 4.13 4.10 1bfyA12 VAL 52 HB -0.03 -0.05 -0.25 -0.04 2.12 1.75 1bfyA12 VAL 52 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.82 1bfyA12 VAL 52 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.69 1bfyA12 GLU 53 H -0.06 0.21 -0.00 -0.55 8.60 8.21 1bfyA12 GLU 53 HA -0.04 0.12 0.41 -0.75 4.29 4.02 1bfyA12 GLU 53 HB2 -0.02 0.02 0.16 -0.04 2.09 2.20 1bfyA12 GLU 53 HB3 -0.05 0.03 0.03 -0.04 1.99 1.96 1bfyA12 GLU 53 HG2 -0.03 -0.00 0.08 -0.04 2.34 2.34 1bfyA12 GLU 53 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.36 1bfyA12 GLU 54 H -0.02 0.64 -0.24 -0.55 8.60 8.43 1bfyA12 GLU 54 HA -0.01 0.16 0.42 -0.75 4.29 4.12 1bfyA12 GLU 54 HB2 -0.00 0.02 0.01 -0.04 2.09 2.08 1bfyA12 GLU 54 HB3 -0.01 0.12 -0.19 -0.04 1.99 1.87 1bfyA12 GLU 54 HG2 -0.01 -0.11 -0.34 -0.04 2.34 1.84 1bfyA12 GLU 54 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.23