============================================================================= 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 -3.958 -4.055 -1.770 -99.200 -91.000 TYR 17 0.840 7.687 2.219 -0.043 -99.200 -91.000 TYR 30 0.840 5.065 -6.112 -0.174 -99.200 -91.000 TYR 32 0.840 11.457 -1.215 -8.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA2 ALA 1 HA 0.00 -0.08 0.19 -0.75 4.34 3.70 1pjvA2 ALA 1 HB3 -0.00 -0.01 0.00 -0.04 1.41 1.36 1pjvA2 VAL 2 H 0.00 0.14 0.10 -0.55 8.24 7.94 1pjvA2 VAL 2 HA 0.00 0.20 0.74 -0.75 4.13 4.31 1pjvA2 VAL 2 HB 0.01 0.02 -0.11 -0.04 2.12 1.99 1pjvA2 VAL 2 HG13 0.00 0.01 0.09 -0.04 0.97 1.03 1pjvA2 VAL 2 HG23 0.00 0.05 -0.32 -0.04 0.95 0.64 1pjvA2 CYS 3 H 0.00 0.18 0.09 -0.55 8.50 8.22 1pjvA2 CYS 3 HA -0.01 0.03 0.38 -0.75 4.58 4.23 1pjvA2 CYS 3 HB2 -0.01 0.06 0.04 -0.04 2.97 3.02 1pjvA2 CYS 3 HB3 0.01 0.03 0.07 -0.04 2.97 3.04 1pjvA2 VAL 4 H -0.00 0.18 0.19 -0.55 8.24 8.06 1pjvA2 VAL 4 HA 0.04 0.18 0.81 -0.75 4.13 4.40 1pjvA2 VAL 4 HB 0.01 -0.11 0.19 -0.04 2.12 2.17 1pjvA2 VAL 4 HG13 0.03 -0.05 0.03 -0.04 0.97 0.95 1pjvA2 VAL 4 HG23 0.01 0.07 0.06 -0.04 0.95 1.05 1pjvA2 TYR 5 H 0.14 0.31 0.16 -0.55 8.29 8.36 1pjvA2 TYR 5 HA -0.02 0.07 0.34 -0.75 4.56 4.20 1pjvA2 TYR 5 HB2 -0.01 0.10 0.16 -0.04 3.06 3.27 1pjvA2 TYR 5 HB3 -0.01 -0.03 0.17 -0.04 2.98 3.07 1pjvA2 TYR 5 HD2 -0.00 -0.03 -0.16 -0.04 7.15 6.92 1pjvA2 TYR 5 HE2 0.02 -0.00 0.08 -0.04 6.85 6.91 1pjvA2 ARG 6 H 0.20 0.14 -0.05 -0.55 8.46 8.20 1pjvA2 ARG 6 HA 0.16 0.13 0.40 -0.75 4.34 4.28 1pjvA2 ARG 6 HB2 0.11 0.00 0.11 -0.04 1.90 2.08 1pjvA2 ARG 6 HB3 0.06 0.04 -0.03 -0.04 1.80 1.82 1pjvA2 ARG 6 HG2 0.08 0.01 0.07 -0.04 1.67 1.80 1pjvA2 ARG 6 HG3 0.07 0.04 0.02 -0.04 1.67 1.75 1pjvA2 ARG 6 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1pjvA2 ARG 6 HD3 0.03 -0.01 -0.15 -0.04 3.22 3.04 1pjvA2 THR 7 H 0.03 0.03 -0.37 -0.55 8.28 7.42 1pjvA2 THR 7 HA -0.01 0.12 0.45 -0.75 4.39 4.20 1pjvA2 THR 7 HB -0.01 0.06 0.05 -0.04 4.32 4.38 1pjvA2 THR 7 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 1pjvA2 CYS 8 H -0.06 0.57 -0.15 -0.55 8.50 8.32 1pjvA2 CYS 8 HA -0.09 0.06 0.42 -0.75 4.58 4.22 1pjvA2 CYS 8 HB2 -0.09 0.04 0.03 -0.04 2.97 2.91 1pjvA2 CYS 8 HB3 -0.21 0.04 0.01 -0.04 2.97 2.76 1pjvA2 ASP 9 H -0.19 0.66 -0.12 -0.55 8.40 8.20 1pjvA2 ASP 9 HA -0.21 0.03 0.25 -0.75 4.63 3.95 1pjvA2 ASP 9 HB2 -0.25 0.20 0.12 -0.04 2.71 2.75 1pjvA2 ASP 9 HB3 -0.06 0.04 -0.08 -0.04 2.70 2.56 1pjvA2 LYS 10 H -0.05 0.48 -0.24 -0.55 8.42 8.06 1pjvA2 LYS 10 HA -0.01 0.06 0.38 -0.75 4.32 4.00 1pjvA2 LYS 10 HB2 -0.01 0.27 0.20 -0.04 1.87 2.29 1pjvA2 LYS 10 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.69 1pjvA2 LYS 10 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 1pjvA2 LYS 10 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1pjvA2 LYS 10 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1pjvA2 LYS 10 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1pjvA2 LYS 10 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1pjvA2 LYS 10 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1pjvA2 ASP 11 H -0.05 0.44 -0.31 -0.55 8.40 7.93 1pjvA2 ASP 11 HA -0.02 0.03 0.37 -0.75 4.63 4.25 1pjvA2 ASP 11 HB2 -0.05 0.31 0.22 -0.04 2.71 3.14 1pjvA2 ASP 11 HB3 -0.07 -0.00 0.04 -0.04 2.70 2.63 1pjvA2 CYS 12 H -0.10 0.56 -0.17 -0.55 8.50 8.24 1pjvA2 CYS 12 HA -0.09 0.06 0.45 -0.75 4.58 4.25 1pjvA2 CYS 12 HB2 -0.25 0.04 0.03 -0.04 2.97 2.75 1pjvA2 CYS 12 HB3 -0.27 0.06 -0.01 -0.04 2.97 2.72 1pjvA2 LYS 13 H -0.05 0.66 -0.17 -0.55 8.42 8.31 1pjvA2 LYS 13 HA 0.11 -0.10 0.27 -0.75 4.32 3.84 1pjvA2 LYS 13 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 1pjvA2 LYS 13 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.70 1pjvA2 LYS 13 HG2 0.02 0.07 -0.22 -0.04 1.46 1.28 1pjvA2 LYS 13 HG3 0.00 -0.12 -0.25 -0.04 1.46 1.04 1pjvA2 LYS 13 HD2 -0.03 -0.18 -0.25 -0.04 1.69 1.20 1pjvA2 LYS 13 HD3 -0.01 -0.07 -0.53 -0.04 1.68 1.02 1pjvA2 LYS 13 HE2 0.01 0.23 0.03 -0.04 2.99 3.22 1pjvA2 LYS 13 HE3 0.03 -0.11 -0.02 -0.04 2.99 2.84 1pjvA2 ARG 14 H 0.02 0.53 -0.35 -0.55 8.46 8.09 1pjvA2 ARG 14 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1pjvA2 ARG 14 HB2 0.01 0.24 0.15 -0.04 1.90 2.26 1pjvA2 ARG 14 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.70 1pjvA2 ARG 14 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1pjvA2 ARG 14 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 1pjvA2 ARG 14 HD2 0.02 0.04 0.09 -0.04 3.22 3.32 1pjvA2 ARG 14 HD3 0.02 -0.01 0.04 -0.04 3.22 3.22 1pjvA2 ARG 15 H 0.07 0.25 -0.60 -0.55 8.46 7.63 1pjvA2 ARG 15 HA 0.05 0.02 0.53 -0.75 4.34 4.20 1pjvA2 ARG 15 HB2 0.07 0.05 0.18 -0.04 1.90 2.16 1pjvA2 ARG 15 HB3 0.25 -0.03 0.09 -0.04 1.80 2.07 1pjvA2 ARG 15 HG2 0.11 -0.04 -0.05 -0.04 1.67 1.65 1pjvA2 ARG 15 HG3 0.05 -0.00 0.06 -0.04 1.67 1.74 1pjvA2 ARG 15 HD2 0.03 0.06 0.00 -0.04 3.22 3.27 1pjvA2 ARG 15 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.17 1pjvA2 GLY 16 H 0.25 0.29 0.05 -0.55 8.43 8.47 1pjvA2 GLY 16 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 1pjvA2 GLY 16 HA3 -0.08 -0.01 0.48 -0.51 4.01 3.89 1pjvA2 TYR 17 H 0.18 0.37 0.26 -0.55 8.29 8.55 1pjvA2 TYR 17 HA -0.00 0.14 0.89 -0.75 4.56 4.83 1pjvA2 TYR 17 HB2 -0.04 -0.00 -0.29 -0.04 3.06 2.68 1pjvA2 TYR 17 HB3 -0.04 -0.05 -0.08 -0.04 2.98 2.76 1pjvA2 TYR 17 HD2 -0.03 -0.05 -0.38 -0.04 7.15 6.65 1pjvA2 TYR 17 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.69 1pjvA2 ARG 18 H 0.10 0.37 0.38 -0.55 8.46 8.76 1pjvA2 ARG 18 HA -0.03 0.18 1.03 -0.75 4.34 4.77 1pjvA2 ARG 18 HB2 -0.33 0.34 0.20 -0.04 1.90 2.07 1pjvA2 ARG 18 HB3 -0.16 -0.10 0.05 -0.04 1.80 1.55 1pjvA2 ARG 18 HG2 -0.15 0.07 0.08 -0.04 1.67 1.62 1pjvA2 ARG 18 HG3 -0.48 -0.05 0.04 -0.04 1.67 1.14 1pjvA2 ARG 18 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.05 1pjvA2 ARG 18 HD3 -0.05 0.00 0.11 -0.04 3.22 3.24 1pjvA2 SER 19 H 0.10 0.46 0.38 -0.55 8.46 8.85 1pjvA2 SER 19 HA 0.07 0.25 0.92 -0.75 4.49 4.98 1pjvA2 SER 19 HB2 0.08 0.05 -0.05 -0.04 3.95 3.99 1pjvA2 SER 19 HB3 0.30 -0.03 0.07 -0.04 3.93 4.23 1pjvA2 GLY 20 H 0.21 0.24 0.21 -0.55 8.43 8.55 1pjvA2 GLY 20 HA2 -0.54 -0.02 0.40 -0.51 4.01 3.34 1pjvA2 GLY 20 HA3 -0.27 0.15 0.63 -0.51 4.01 4.01 1pjvA2 LYS 21 H -0.28 0.72 0.31 -0.55 8.42 8.61 1pjvA2 LYS 21 HA -0.04 0.09 0.79 -0.75 4.32 4.41 1pjvA2 LYS 21 HB2 0.16 -0.02 -0.00 -0.04 1.87 1.96 1pjvA2 LYS 21 HB3 0.17 0.03 -0.05 -0.04 1.79 1.90 1pjvA2 LYS 21 HG2 0.42 0.06 0.07 -0.04 1.46 1.96 1pjvA2 LYS 21 HG3 0.39 -0.07 -0.43 -0.04 1.46 1.31 1pjvA2 LYS 21 HD2 0.21 -0.01 -0.07 -0.04 1.69 1.77 1pjvA2 LYS 21 HD3 0.16 0.01 -0.03 -0.04 1.68 1.78 1pjvA2 LYS 21 HE2 0.16 0.00 -0.05 -0.04 2.99 3.07 1pjvA2 LYS 21 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.98 1pjvA2 CYS 22 H 0.11 0.15 0.13 -0.55 8.50 8.35 1pjvA2 CYS 22 HA -0.06 0.06 0.88 -0.75 4.58 4.71 1pjvA2 CYS 22 HB2 -0.07 -0.01 -0.09 -0.04 2.97 2.76 1pjvA2 CYS 22 HB3 0.10 -0.04 0.09 -0.04 2.97 3.08 1pjvA2 ILE 23 H -0.02 0.59 0.18 -0.55 8.25 8.45 1pjvA2 ILE 23 HA 0.03 0.13 0.67 -0.75 4.18 4.25 1pjvA2 ILE 23 HB -0.00 -0.07 0.17 -0.04 1.89 1.95 1pjvA2 ILE 23 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.41 1pjvA2 ILE 23 HG13 -0.00 0.08 0.14 -0.04 1.21 1.38 1pjvA2 ILE 23 HG23 0.01 -0.03 0.05 -0.04 0.93 0.92 1pjvA2 ILE 23 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 1pjvA2 ASN 24 H 0.01 0.18 0.15 -0.55 8.53 8.33 1pjvA2 ASN 24 HA 0.01 0.08 0.32 -0.75 4.76 4.42 1pjvA2 ASN 24 HB2 0.01 -0.03 0.08 -0.04 2.88 2.90 1pjvA2 ASN 24 HB3 0.01 0.05 0.06 -0.04 2.79 2.86 1pjvA2 ASN 24 HD21 0.01 0.02 0.09 -0.04 7.03 7.11 1pjvA2 ASN 24 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1pjvA2 ASN 25 H -0.00 -0.07 -0.80 -0.55 8.53 7.11 1pjvA2 ASN 25 HA -0.01 0.16 0.57 -0.75 4.76 4.73 1pjvA2 ASN 25 HB2 -0.00 -0.06 -0.27 -0.04 2.88 2.51 1pjvA2 ASN 25 HB3 -0.00 -0.00 0.12 -0.04 2.79 2.86 1pjvA2 ASN 25 HD21 -0.00 0.02 -0.06 -0.04 7.03 6.95 1pjvA2 ASN 25 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1pjvA2 ALA 26 H -0.01 0.48 -0.11 -0.55 8.40 8.21 1pjvA2 ALA 26 HA -0.03 0.08 0.45 -0.75 4.34 4.09 1pjvA2 ALA 26 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.32 1pjvA2 CYS 27 H -0.06 0.21 0.12 -0.55 8.50 8.23 1pjvA2 CYS 27 HA -0.09 0.08 1.08 -0.75 4.58 4.89 1pjvA2 CYS 27 HB2 -0.07 -0.04 0.06 -0.04 2.97 2.87 1pjvA2 CYS 27 HB3 -0.11 0.05 0.11 -0.04 2.97 2.97 1pjvA2 LYS 28 H -0.16 0.61 0.40 -0.55 8.42 8.71 1pjvA2 LYS 28 HA -0.22 0.21 0.96 -0.75 4.32 4.51 1pjvA2 LYS 28 HB2 -0.30 0.07 0.02 -0.04 1.87 1.62 1pjvA2 LYS 28 HB3 -0.13 0.03 0.02 -0.04 1.79 1.66 1pjvA2 LYS 28 HG2 -0.09 0.00 -0.05 -0.04 1.46 1.29 1pjvA2 LYS 28 HG3 -0.14 -0.01 0.10 -0.04 1.46 1.37 1pjvA2 LYS 28 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1pjvA2 LYS 28 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.61 1pjvA2 LYS 28 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 1pjvA2 LYS 28 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1pjvA2 CYS 29 H -0.38 0.22 0.20 -0.55 8.50 7.99 1pjvA2 CYS 29 HA -0.52 0.05 1.11 -0.75 4.58 4.46 1pjvA2 CYS 29 HB2 -0.77 0.02 -0.09 -0.04 2.97 2.09 1pjvA2 CYS 29 HB3 -0.41 0.11 0.09 -0.04 2.97 2.72 1pjvA2 TYR 30 H -0.06 0.72 -0.04 -0.55 8.29 8.35 1pjvA2 TYR 30 HA 0.13 0.26 0.94 -0.75 4.56 5.14 1pjvA2 TYR 30 HB2 0.02 -0.10 0.01 -0.04 3.06 2.95 1pjvA2 TYR 30 HB3 0.04 0.04 -0.06 -0.04 2.98 2.96 1pjvA2 TYR 30 HD2 0.02 -0.03 -0.15 -0.04 7.15 6.96 1pjvA2 TYR 30 HE2 0.02 0.02 -0.17 -0.04 6.85 6.67 1pjvA2 PRO 31 HA -0.05 0.08 0.55 -0.51 4.44 4.51 1pjvA2 PRO 31 HB2 0.03 0.05 0.13 -0.04 2.28 2.45 1pjvA2 PRO 31 HB3 -0.27 0.15 0.16 -0.04 2.02 2.02 1pjvA2 PRO 31 HG2 0.10 -0.02 0.16 -0.04 2.03 2.23 1pjvA2 PRO 31 HG3 0.04 0.08 0.11 -0.04 2.03 2.22 1pjvA2 PRO 31 HD2 0.24 0.10 0.23 -0.04 3.68 4.20 1pjvA2 PRO 31 HD3 0.33 0.18 0.09 -0.04 3.65 4.22 1pjvA2 TYR 32 H 0.14 0.23 0.00 -0.55 8.29 8.11 1pjvA2 TYR 32 HA 0.04 0.24 0.55 -0.75 4.56 4.63 1pjvA2 TYR 32 HB2 -0.01 -0.01 -0.11 -0.04 3.06 2.89 1pjvA2 TYR 32 HB3 0.00 0.00 0.04 -0.04 2.98 2.98 1pjvA2 TYR 32 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.97 1pjvA2 TYR 32 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78