============================================================================= 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. TYR 5 0.840 -3.882 -3.835 -1.366 -99.200 -91.000 TYR 17 0.840 7.135 2.935 0.149 -99.200 -91.000 TYR 30 0.840 7.077 -5.140 2.045 -99.200 -91.000 TYR 32 0.840 10.974 -3.054 -9.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA16 ALA 1 HA -0.00 -0.10 0.21 -0.75 4.34 3.69 1pjvA16 ALA 1 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1pjvA16 VAL 2 H -0.00 0.04 0.06 -0.55 8.24 7.79 1pjvA16 VAL 2 HA -0.00 0.09 0.40 -0.75 4.13 3.87 1pjvA16 VAL 2 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1pjvA16 VAL 2 HG13 0.00 0.02 0.05 -0.04 0.97 1.00 1pjvA16 VAL 2 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1pjvA16 CYS 3 H -0.00 0.15 0.11 -0.55 8.50 8.21 1pjvA16 CYS 3 HA -0.02 0.04 0.35 -0.75 4.58 4.20 1pjvA16 CYS 3 HB2 -0.02 0.05 0.02 -0.04 2.97 2.98 1pjvA16 CYS 3 HB3 0.00 0.04 0.05 -0.04 2.97 3.02 1pjvA16 VAL 4 H -0.02 0.19 0.15 -0.55 8.24 8.02 1pjvA16 VAL 4 HA 0.03 0.18 0.81 -0.75 4.13 4.40 1pjvA16 VAL 4 HB -0.01 -0.09 0.20 -0.04 2.12 2.19 1pjvA16 VAL 4 HG13 0.02 -0.04 0.00 -0.04 0.97 0.90 1pjvA16 VAL 4 HG23 -0.00 0.09 0.00 -0.04 0.95 1.00 1pjvA16 TYR 5 H 0.13 0.34 0.14 -0.55 8.29 8.36 1pjvA16 TYR 5 HA -0.04 0.08 0.34 -0.75 4.56 4.18 1pjvA16 TYR 5 HB2 -0.02 0.11 0.13 -0.04 3.06 3.23 1pjvA16 TYR 5 HB3 -0.02 0.02 0.06 -0.04 2.98 3.00 1pjvA16 TYR 5 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.98 1pjvA16 TYR 5 HE2 -0.02 -0.01 0.05 -0.04 6.85 6.83 1pjvA16 ARG 6 H 0.12 0.12 -0.14 -0.55 8.46 8.01 1pjvA16 ARG 6 HA 0.12 0.14 0.43 -0.75 4.34 4.27 1pjvA16 ARG 6 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 1pjvA16 ARG 6 HB3 0.03 0.04 -0.02 -0.04 1.80 1.81 1pjvA16 ARG 6 HG2 0.02 0.05 -0.01 -0.04 1.67 1.68 1pjvA16 ARG 6 HG3 0.03 0.00 0.04 -0.04 1.67 1.70 1pjvA16 ARG 6 HD2 0.03 0.04 0.01 -0.04 3.22 3.26 1pjvA16 ARG 6 HD3 0.05 -0.06 -0.00 -0.04 3.22 3.17 1pjvA16 THR 7 H 0.01 0.06 -0.28 -0.55 8.28 7.53 1pjvA16 THR 7 HA -0.01 0.12 0.48 -0.75 4.39 4.22 1pjvA16 THR 7 HB -0.02 0.06 0.09 -0.04 4.32 4.41 1pjvA16 THR 7 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1pjvA16 CYS 8 H -0.06 0.60 -0.10 -0.55 8.50 8.39 1pjvA16 CYS 8 HA -0.12 0.08 0.38 -0.75 4.58 4.17 1pjvA16 CYS 8 HB2 -0.13 0.05 0.02 -0.04 2.97 2.87 1pjvA16 CYS 8 HB3 -0.26 0.00 -0.04 -0.04 2.97 2.63 1pjvA16 ASP 9 H -0.12 0.50 -0.30 -0.55 8.40 7.93 1pjvA16 ASP 9 HA -0.17 0.01 0.32 -0.75 4.63 4.03 1pjvA16 ASP 9 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1pjvA16 ASP 9 HB3 0.05 -0.01 0.15 -0.04 2.70 2.85 1pjvA16 LYS 10 H -0.02 0.51 -0.16 -0.55 8.42 8.20 1pjvA16 LYS 10 HA -0.01 0.05 0.38 -0.75 4.32 3.99 1pjvA16 LYS 10 HB2 -0.01 0.28 0.23 -0.04 1.87 2.34 1pjvA16 LYS 10 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 1pjvA16 LYS 10 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1pjvA16 LYS 10 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1pjvA16 LYS 10 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1pjvA16 LYS 10 HD3 0.01 0.07 0.02 -0.04 1.68 1.73 1pjvA16 LYS 10 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1pjvA16 LYS 10 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 1pjvA16 ASP 11 H -0.05 0.54 -0.15 -0.55 8.40 8.19 1pjvA16 ASP 11 HA -0.03 0.02 0.32 -0.75 4.63 4.18 1pjvA16 ASP 11 HB2 -0.06 0.29 0.17 -0.04 2.71 3.07 1pjvA16 ASP 11 HB3 -0.09 0.01 -0.02 -0.04 2.70 2.56 1pjvA16 CYS 12 H -0.13 0.47 -0.37 -0.55 8.50 7.93 1pjvA16 CYS 12 HA -0.23 0.05 0.34 -0.75 4.58 3.99 1pjvA16 CYS 12 HB2 -0.30 0.10 0.03 -0.04 2.97 2.76 1pjvA16 CYS 12 HB3 -0.23 0.04 -0.07 -0.04 2.97 2.67 1pjvA16 LYS 13 H -0.05 0.50 -0.35 -0.55 8.42 7.96 1pjvA16 LYS 13 HA 0.04 0.03 0.32 -0.75 4.32 3.95 1pjvA16 LYS 13 HB2 -0.01 0.17 0.24 -0.04 1.87 2.23 1pjvA16 LYS 13 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1pjvA16 LYS 13 HG2 0.01 -0.07 -0.01 -0.04 1.46 1.36 1pjvA16 LYS 13 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 1pjvA16 LYS 13 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1pjvA16 LYS 13 HD3 0.00 0.06 -0.21 -0.04 1.68 1.49 1pjvA16 LYS 13 HE2 0.03 -0.08 -0.06 -0.04 2.99 2.83 1pjvA16 LYS 13 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 1pjvA16 ARG 14 H 0.01 0.59 -0.17 -0.55 8.46 8.34 1pjvA16 ARG 14 HA 0.04 0.06 0.58 -0.75 4.34 4.26 1pjvA16 ARG 14 HB2 0.02 -0.06 0.15 -0.04 1.90 1.98 1pjvA16 ARG 14 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1pjvA16 ARG 14 HG2 -0.00 0.04 0.02 -0.04 1.67 1.69 1pjvA16 ARG 14 HG3 0.01 0.26 -0.14 -0.04 1.67 1.76 1pjvA16 ARG 14 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1pjvA16 ARG 14 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 1pjvA16 ARG 15 H 0.09 0.31 -0.94 -0.55 8.46 7.37 1pjvA16 ARG 15 HA 0.10 0.11 0.72 -0.75 4.34 4.52 1pjvA16 ARG 15 HB2 0.03 0.21 0.09 -0.04 1.90 2.19 1pjvA16 ARG 15 HB3 0.26 0.00 0.02 -0.04 1.80 2.04 1pjvA16 ARG 15 HG2 0.26 -0.05 0.04 -0.04 1.67 1.88 1pjvA16 ARG 15 HG3 0.12 -0.00 0.10 -0.04 1.67 1.84 1pjvA16 ARG 15 HD2 -0.03 0.04 -0.13 -0.04 3.22 3.07 1pjvA16 ARG 15 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1pjvA16 GLY 16 H 0.11 0.19 -0.40 -0.55 8.43 7.79 1pjvA16 GLY 16 HA2 0.01 0.00 0.29 -0.51 4.01 3.81 1pjvA16 GLY 16 HA3 -0.06 0.06 0.55 -0.51 4.01 4.06 1pjvA16 TYR 17 H 0.18 0.32 0.11 -0.55 8.29 8.35 1pjvA16 TYR 17 HA 0.00 0.08 0.71 -0.75 4.56 4.60 1pjvA16 TYR 17 HB2 -0.05 0.13 -0.33 -0.04 3.06 2.78 1pjvA16 TYR 17 HB3 -0.05 -0.11 -0.26 -0.04 2.98 2.52 1pjvA16 TYR 17 HD2 -0.04 -0.08 -0.66 -0.04 7.15 6.33 1pjvA16 TYR 17 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.79 1pjvA16 ARG 18 H 0.11 0.43 0.12 -0.55 8.46 8.57 1pjvA16 ARG 18 HA -0.05 0.17 0.92 -0.75 4.34 4.63 1pjvA16 ARG 18 HB2 -0.08 -0.27 -0.21 -0.04 1.90 1.30 1pjvA16 ARG 18 HB3 -0.10 0.13 -0.01 -0.04 1.80 1.78 1pjvA16 ARG 18 HG2 -0.43 -0.01 0.01 -0.04 1.67 1.21 1pjvA16 ARG 18 HG3 -0.98 -0.03 -0.08 -0.04 1.67 0.54 1pjvA16 ARG 18 HD2 -0.20 0.04 -0.22 -0.04 3.22 2.79 1pjvA16 ARG 18 HD3 -0.22 -0.00 0.01 -0.04 3.22 2.97 1pjvA16 SER 19 H 0.05 0.63 0.37 -0.55 8.46 8.96 1pjvA16 SER 19 HA 0.00 0.08 0.53 -0.75 4.49 4.35 1pjvA16 SER 19 HB2 -0.01 0.11 -0.21 -0.04 3.95 3.80 1pjvA16 SER 19 HB3 0.04 0.00 -0.03 -0.04 3.93 3.90 1pjvA16 GLY 20 H -0.01 0.20 0.17 -0.55 8.43 8.25 1pjvA16 GLY 20 HA2 -0.13 0.16 0.78 -0.51 4.01 4.31 1pjvA16 GLY 20 HA3 -0.25 0.01 0.44 -0.51 4.01 3.70 1pjvA16 LYS 21 H -0.19 0.87 0.37 -0.55 8.42 8.91 1pjvA16 LYS 21 HA 0.08 0.07 0.70 -0.75 4.32 4.42 1pjvA16 LYS 21 HB2 0.11 -0.01 -0.00 -0.04 1.87 1.92 1pjvA16 LYS 21 HB3 0.11 0.10 -0.15 -0.04 1.79 1.81 1pjvA16 LYS 21 HG2 0.00 0.09 0.19 -0.04 1.46 1.70 1pjvA16 LYS 21 HG3 0.05 -0.04 -0.09 -0.04 1.46 1.34 1pjvA16 LYS 21 HD2 0.12 0.02 -0.09 -0.04 1.69 1.70 1pjvA16 LYS 21 HD3 0.22 0.03 -0.06 -0.04 1.68 1.83 1pjvA16 LYS 21 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 1pjvA16 LYS 21 HE3 0.09 0.01 -0.04 -0.04 2.99 3.01 1pjvA16 CYS 22 H 0.10 0.18 0.09 -0.55 8.50 8.31 1pjvA16 CYS 22 HA -0.11 0.07 0.87 -0.75 4.58 4.65 1pjvA16 CYS 22 HB2 -0.18 -0.03 -0.10 -0.04 2.97 2.62 1pjvA16 CYS 22 HB3 0.10 -0.04 0.10 -0.04 2.97 3.10 1pjvA16 ILE 23 H -0.03 0.68 0.25 -0.55 8.25 8.61 1pjvA16 ILE 23 HA 0.02 0.07 0.46 -0.75 4.18 3.98 1pjvA16 ILE 23 HB -0.00 -0.05 0.17 -0.04 1.89 1.97 1pjvA16 ILE 23 HG12 -0.00 0.18 0.19 -0.04 1.49 1.82 1pjvA16 ILE 23 HG13 0.01 -0.02 0.05 -0.04 1.21 1.21 1pjvA16 ILE 23 HG23 0.01 -0.04 0.04 -0.04 0.93 0.90 1pjvA16 ILE 23 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.82 1pjvA16 ASN 24 H 0.02 0.17 0.16 -0.55 8.53 8.33 1pjvA16 ASN 24 HA 0.01 0.08 0.35 -0.75 4.76 4.44 1pjvA16 ASN 24 HB2 0.01 -0.02 0.08 -0.04 2.88 2.90 1pjvA16 ASN 24 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1pjvA16 ASN 24 HD21 0.01 0.01 0.08 -0.04 7.03 7.09 1pjvA16 ASN 24 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1pjvA16 ASN 25 H 0.00 -0.06 -0.80 -0.55 8.53 7.12 1pjvA16 ASN 25 HA -0.01 0.14 0.57 -0.75 4.76 4.71 1pjvA16 ASN 25 HB2 0.00 -0.06 -0.27 -0.04 2.88 2.51 1pjvA16 ASN 25 HB3 -0.00 -0.00 0.13 -0.04 2.79 2.87 1pjvA16 ASN 25 HD21 -0.00 -0.02 -0.07 -0.04 7.03 6.90 1pjvA16 ASN 25 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 1pjvA16 ALA 26 H -0.01 0.50 -0.15 -0.55 8.40 8.19 1pjvA16 ALA 26 HA -0.03 0.08 0.47 -0.75 4.34 4.10 1pjvA16 ALA 26 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1pjvA16 CYS 27 H -0.06 0.20 0.12 -0.55 8.50 8.21 1pjvA16 CYS 27 HA -0.11 0.11 1.03 -0.75 4.58 4.85 1pjvA16 CYS 27 HB2 -0.10 -0.04 0.03 -0.04 2.97 2.82 1pjvA16 CYS 27 HB3 -0.13 0.05 0.08 -0.04 2.97 2.93 1pjvA16 LYS 28 H -0.17 0.65 0.37 -0.55 8.42 8.72 1pjvA16 LYS 28 HA -0.22 0.14 0.82 -0.75 4.32 4.31 1pjvA16 LYS 28 HB2 -0.07 -0.04 -0.21 -0.04 1.87 1.51 1pjvA16 LYS 28 HB3 -0.16 -0.01 -0.00 -0.04 1.79 1.58 1pjvA16 LYS 28 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.44 1pjvA16 LYS 28 HG3 -0.13 0.02 0.15 -0.04 1.46 1.46 1pjvA16 LYS 28 HD2 -0.06 0.13 -0.05 -0.04 1.69 1.67 1pjvA16 LYS 28 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.53 1pjvA16 LYS 28 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 1pjvA16 LYS 28 HE3 -0.02 0.02 0.05 -0.04 2.99 3.00 1pjvA16 CYS 29 H -0.40 0.24 0.17 -0.55 8.50 7.97 1pjvA16 CYS 29 HA -0.61 0.11 1.03 -0.75 4.58 4.36 1pjvA16 CYS 29 HB2 -0.23 0.07 -0.21 -0.04 2.97 2.56 1pjvA16 CYS 29 HB3 -0.28 -0.08 -0.27 -0.04 2.97 2.31 1pjvA16 TYR 30 H -0.08 0.77 0.37 -0.55 8.29 8.81 1pjvA16 TYR 30 HA 0.20 0.18 0.87 -0.75 4.56 5.05 1pjvA16 TYR 30 HB2 0.04 0.06 0.08 -0.04 3.06 3.19 1pjvA16 TYR 30 HB3 0.05 0.02 0.14 -0.04 2.98 3.15 1pjvA16 TYR 30 HD2 0.04 0.06 -0.00 -0.04 7.15 7.21 1pjvA16 TYR 30 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.73 1pjvA16 PRO 31 HA 0.03 -0.09 0.54 -0.51 4.44 4.42 1pjvA16 PRO 31 HB2 0.01 -0.09 0.12 -0.04 2.28 2.28 1pjvA16 PRO 31 HB3 -0.17 0.29 0.19 -0.04 2.02 2.29 1pjvA16 PRO 31 HG2 0.03 0.01 -0.01 -0.04 2.03 2.02 1pjvA16 PRO 31 HG3 -0.08 0.09 0.10 -0.04 2.03 2.11 1pjvA16 PRO 31 HD2 0.16 0.11 0.23 -0.04 3.68 4.14 1pjvA16 PRO 31 HD3 0.04 0.19 0.23 -0.04 3.65 4.07 1pjvA16 TYR 32 H 0.13 0.15 0.02 -0.55 8.29 8.04 1pjvA16 TYR 32 HA 0.03 0.12 0.22 -0.75 4.56 4.18 1pjvA16 TYR 32 HB2 0.01 0.01 0.09 -0.04 3.06 3.12 1pjvA16 TYR 32 HB3 0.00 0.02 0.06 -0.04 2.98 3.03 1pjvA16 TYR 32 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1pjvA16 TYR 32 HE2 0.01 0.00 0.01 -0.04 6.85 6.83