============================================================================= 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 -3.791 -3.851 -2.209 -99.200 -91.000 TYR 17 0.840 7.400 2.044 0.339 -99.200 -91.000 TYR 30 0.840 5.878 -5.722 1.433 -99.200 -91.000 TYR 32 0.840 9.329 -2.851 -10.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA13 ALA 1 HA -0.00 -0.05 0.15 -0.75 4.34 3.68 1pjvA13 ALA 1 HB3 -0.00 -0.02 0.02 -0.04 1.41 1.37 1pjvA13 VAL 2 H 0.00 0.09 0.09 -0.55 8.24 7.87 1pjvA13 VAL 2 HA 0.00 0.23 0.92 -0.75 4.13 4.52 1pjvA13 VAL 2 HB 0.01 0.04 -0.11 -0.04 2.12 2.02 1pjvA13 VAL 2 HG13 0.00 0.01 0.01 -0.04 0.97 0.96 1pjvA13 VAL 2 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.90 1pjvA13 CYS 3 H 0.00 0.15 0.10 -0.55 8.50 8.20 1pjvA13 CYS 3 HA -0.01 0.07 0.40 -0.75 4.58 4.29 1pjvA13 CYS 3 HB2 -0.00 0.08 0.02 -0.04 2.97 3.03 1pjvA13 CYS 3 HB3 0.01 -0.02 0.10 -0.04 2.97 3.03 1pjvA13 VAL 4 H -0.00 0.21 0.19 -0.55 8.24 8.09 1pjvA13 VAL 4 HA 0.04 0.17 0.85 -0.75 4.13 4.44 1pjvA13 VAL 4 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 1pjvA13 VAL 4 HG13 0.03 -0.04 0.02 -0.04 0.97 0.94 1pjvA13 VAL 4 HG23 0.01 0.10 0.02 -0.04 0.95 1.03 1pjvA13 TYR 5 H 0.15 0.27 0.16 -0.55 8.29 8.32 1pjvA13 TYR 5 HA -0.02 0.13 0.38 -0.75 4.56 4.30 1pjvA13 TYR 5 HB2 -0.00 0.06 0.12 -0.04 3.06 3.19 1pjvA13 TYR 5 HB3 -0.00 -0.02 0.14 -0.04 2.98 3.05 1pjvA13 TYR 5 HD2 0.00 -0.07 -0.21 -0.04 7.15 6.83 1pjvA13 TYR 5 HE2 0.02 -0.04 0.08 -0.04 6.85 6.87 1pjvA13 ARG 6 H 0.17 0.11 0.00 -0.55 8.46 8.19 1pjvA13 ARG 6 HA 0.17 0.16 0.44 -0.75 4.34 4.36 1pjvA13 ARG 6 HB2 0.09 0.00 0.12 -0.04 1.90 2.07 1pjvA13 ARG 6 HB3 0.05 0.03 -0.00 -0.04 1.80 1.84 1pjvA13 ARG 6 HG2 0.06 0.02 0.01 -0.04 1.67 1.72 1pjvA13 ARG 6 HG3 0.08 0.03 0.04 -0.04 1.67 1.78 1pjvA13 ARG 6 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 1pjvA13 ARG 6 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 1pjvA13 THR 7 H 0.03 0.03 -0.26 -0.55 8.28 7.53 1pjvA13 THR 7 HA 0.00 0.14 0.44 -0.75 4.39 4.23 1pjvA13 THR 7 HB -0.01 0.02 0.04 -0.04 4.32 4.33 1pjvA13 THR 7 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1pjvA13 CYS 8 H -0.04 0.32 -0.30 -0.55 8.50 7.94 1pjvA13 CYS 8 HA -0.09 0.07 0.41 -0.75 4.58 4.23 1pjvA13 CYS 8 HB2 -0.08 0.05 0.10 -0.04 2.97 3.00 1pjvA13 CYS 8 HB3 -0.17 0.01 0.03 -0.04 2.97 2.79 1pjvA13 ASP 9 H -0.14 0.53 -0.26 -0.55 8.40 7.99 1pjvA13 ASP 9 HA -0.19 0.01 0.25 -0.75 4.63 3.95 1pjvA13 ASP 9 HB2 -0.35 0.13 0.11 -0.04 2.71 2.56 1pjvA13 ASP 9 HB3 -0.00 -0.00 0.12 -0.04 2.70 2.77 1pjvA13 LYS 10 H -0.02 0.48 -0.25 -0.55 8.42 8.08 1pjvA13 LYS 10 HA 0.01 0.06 0.37 -0.75 4.32 4.00 1pjvA13 LYS 10 HB2 0.01 0.26 0.20 -0.04 1.87 2.30 1pjvA13 LYS 10 HB3 -0.00 0.01 -0.06 -0.04 1.79 1.70 1pjvA13 LYS 10 HG2 0.02 -0.00 0.00 -0.04 1.46 1.44 1pjvA13 LYS 10 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1pjvA13 LYS 10 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1pjvA13 LYS 10 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1pjvA13 LYS 10 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 1pjvA13 LYS 10 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1pjvA13 ASP 11 H -0.04 0.46 -0.29 -0.55 8.40 7.99 1pjvA13 ASP 11 HA -0.03 0.03 0.36 -0.75 4.63 4.23 1pjvA13 ASP 11 HB2 -0.05 0.29 0.20 -0.04 2.71 3.11 1pjvA13 ASP 11 HB3 -0.08 0.01 0.04 -0.04 2.70 2.63 1pjvA13 CYS 12 H -0.11 0.57 -0.20 -0.55 8.50 8.21 1pjvA13 CYS 12 HA -0.16 0.06 0.43 -0.75 4.58 4.16 1pjvA13 CYS 12 HB2 -0.28 0.05 0.04 -0.04 2.97 2.74 1pjvA13 CYS 12 HB3 -0.25 0.05 -0.03 -0.04 2.97 2.70 1pjvA13 LYS 13 H -0.03 0.67 -0.19 -0.55 8.42 8.31 1pjvA13 LYS 13 HA 0.13 -0.08 0.28 -0.75 4.32 3.90 1pjvA13 LYS 13 HB2 0.06 -0.05 -0.10 -0.04 1.87 1.73 1pjvA13 LYS 13 HB3 0.02 0.09 0.16 -0.04 1.79 2.02 1pjvA13 LYS 13 HG2 0.07 0.04 -0.07 -0.04 1.46 1.45 1pjvA13 LYS 13 HG3 0.06 -0.06 -0.05 -0.04 1.46 1.36 1pjvA13 LYS 13 HD2 0.03 0.14 -0.01 -0.04 1.69 1.80 1pjvA13 LYS 13 HD3 0.04 -0.00 -0.50 -0.04 1.68 1.17 1pjvA13 LYS 13 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 1pjvA13 LYS 13 HE3 0.03 -0.06 -0.03 -0.04 2.99 2.89 1pjvA13 ARG 14 H 0.02 0.51 -0.41 -0.55 8.46 8.03 1pjvA13 ARG 14 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1pjvA13 ARG 14 HB2 0.01 -0.02 0.09 -0.04 1.90 1.95 1pjvA13 ARG 14 HB3 0.01 0.16 0.09 -0.04 1.80 2.01 1pjvA13 ARG 14 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.56 1pjvA13 ARG 14 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1pjvA13 ARG 14 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 1pjvA13 ARG 14 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1pjvA13 ARG 15 H 0.05 0.26 -0.46 -0.55 8.46 7.76 1pjvA13 ARG 15 HA 0.05 0.03 0.53 -0.75 4.34 4.20 1pjvA13 ARG 15 HB2 0.14 0.09 0.14 -0.04 1.90 2.23 1pjvA13 ARG 15 HB3 0.10 -0.08 0.04 -0.04 1.80 1.82 1pjvA13 ARG 15 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 1pjvA13 ARG 15 HG3 -0.03 0.10 0.15 -0.04 1.67 1.84 1pjvA13 ARG 15 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.05 1pjvA13 ARG 15 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 1pjvA13 GLY 16 H 0.24 0.30 -0.03 -0.55 8.43 8.39 1pjvA13 GLY 16 HA2 0.05 0.06 0.24 -0.51 4.01 3.85 1pjvA13 GLY 16 HA3 0.03 0.07 0.66 -0.51 4.01 4.25 1pjvA13 TYR 17 H 0.23 0.32 0.24 -0.55 8.29 8.53 1pjvA13 TYR 17 HA 0.04 0.08 0.82 -0.75 4.56 4.75 1pjvA13 TYR 17 HB2 -0.02 -0.02 -0.44 -0.04 3.06 2.55 1pjvA13 TYR 17 HB3 -0.01 -0.00 -0.15 -0.04 2.98 2.78 1pjvA13 TYR 17 HD2 -0.03 -0.12 -0.64 -0.04 7.15 6.32 1pjvA13 TYR 17 HE2 -0.04 0.08 -0.09 -0.04 6.85 6.76 1pjvA13 ARG 18 H 0.19 0.52 0.35 -0.55 8.46 8.97 1pjvA13 ARG 18 HA 0.15 0.22 0.99 -0.75 4.34 4.95 1pjvA13 ARG 18 HB2 0.09 -0.01 0.04 -0.04 1.90 1.98 1pjvA13 ARG 18 HB3 0.23 -0.10 -0.09 -0.04 1.80 1.81 1pjvA13 ARG 18 HG2 -0.07 -0.04 -0.67 -0.04 1.67 0.85 1pjvA13 ARG 18 HG3 0.06 0.16 0.07 -0.04 1.67 1.92 1pjvA13 ARG 18 HD2 -0.08 -0.04 -0.18 -0.04 3.22 2.89 1pjvA13 ARG 18 HD3 -0.21 -0.02 -0.14 -0.04 3.22 2.81 1pjvA13 SER 19 H 0.14 0.47 0.38 -0.55 8.46 8.91 1pjvA13 SER 19 HA 0.06 0.17 0.67 -0.75 4.49 4.63 1pjvA13 SER 19 HB2 0.14 -0.00 -0.00 -0.04 3.95 4.05 1pjvA13 SER 19 HB3 0.13 -0.07 0.18 -0.04 3.93 4.13 1pjvA13 GLY 20 H 0.01 0.25 0.23 -0.55 8.43 8.38 1pjvA13 GLY 20 HA2 -0.14 0.13 0.63 -0.51 4.01 4.12 1pjvA13 GLY 20 HA3 -0.25 0.05 0.43 -0.51 4.01 3.73 1pjvA13 LYS 21 H -0.15 0.84 0.39 -0.55 8.42 8.95 1pjvA13 LYS 21 HA -0.14 0.11 0.72 -0.75 4.32 4.25 1pjvA13 LYS 21 HB2 0.10 0.01 -0.05 -0.04 1.87 1.90 1pjvA13 LYS 21 HB3 0.20 -0.04 0.11 -0.04 1.79 2.02 1pjvA13 LYS 21 HG2 0.34 0.18 -0.29 -0.04 1.46 1.66 1pjvA13 LYS 21 HG3 0.19 -0.05 -0.34 -0.04 1.46 1.22 1pjvA13 LYS 21 HD2 0.16 -0.00 -0.03 -0.04 1.69 1.78 1pjvA13 LYS 21 HD3 0.16 0.01 -0.06 -0.04 1.68 1.75 1pjvA13 LYS 21 HE2 0.13 0.02 -0.06 -0.04 2.99 3.04 1pjvA13 LYS 21 HE3 0.16 -0.01 -0.07 -0.04 2.99 3.03 1pjvA13 CYS 22 H 0.09 0.17 0.06 -0.55 8.50 8.27 1pjvA13 CYS 22 HA -0.03 0.32 0.80 -0.75 4.58 4.92 1pjvA13 CYS 22 HB2 0.03 -0.05 -0.06 -0.04 2.97 2.85 1pjvA13 CYS 22 HB3 0.03 -0.00 0.13 -0.04 2.97 3.09 1pjvA13 ILE 23 H 0.00 0.55 0.19 -0.55 8.25 8.45 1pjvA13 ILE 23 HA 0.03 0.11 0.90 -0.75 4.18 4.46 1pjvA13 ILE 23 HB 0.05 -0.03 -0.02 -0.04 1.89 1.86 1pjvA13 ILE 23 HG12 0.03 0.04 -0.05 -0.04 1.49 1.47 1pjvA13 ILE 23 HG13 0.02 -0.05 0.01 -0.04 1.21 1.15 1pjvA13 ILE 23 HG23 0.03 0.05 0.02 -0.04 0.93 0.99 1pjvA13 ILE 23 HD13 0.03 0.00 0.02 -0.04 0.88 0.90 1pjvA13 ASN 24 H 0.02 0.17 0.17 -0.55 8.53 8.34 1pjvA13 ASN 24 HA 0.01 0.04 0.33 -0.75 4.76 4.39 1pjvA13 ASN 24 HB2 0.01 0.13 -0.25 -0.04 2.88 2.72 1pjvA13 ASN 24 HB3 0.01 0.04 0.21 -0.04 2.79 3.01 1pjvA13 ASN 24 HD21 0.02 0.03 -0.10 -0.04 7.03 6.93 1pjvA13 ASN 24 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1pjvA13 ASN 25 H 0.01 0.07 -0.28 -0.55 8.53 7.78 1pjvA13 ASN 25 HA -0.00 -0.03 0.17 -0.75 4.76 4.15 1pjvA13 ASN 25 HB2 -0.00 0.03 -0.48 -0.04 2.88 2.38 1pjvA13 ASN 25 HB3 -0.00 0.04 0.22 -0.04 2.79 3.01 1pjvA13 ASN 25 HD21 0.00 0.00 -0.09 -0.04 7.03 6.91 1pjvA13 ASN 25 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1pjvA13 ALA 26 H -0.01 0.19 -0.74 -0.55 8.40 7.30 1pjvA13 ALA 26 HA -0.03 0.11 0.80 -0.75 4.34 4.47 1pjvA13 ALA 26 HB3 -0.02 0.06 -0.06 -0.04 1.41 1.36 1pjvA13 CYS 27 H -0.06 0.19 0.06 -0.55 8.50 8.14 1pjvA13 CYS 27 HA -0.09 0.21 0.80 -0.75 4.58 4.75 1pjvA13 CYS 27 HB2 -0.08 -0.05 0.01 -0.04 2.97 2.81 1pjvA13 CYS 27 HB3 -0.12 0.03 0.12 -0.04 2.97 2.96 1pjvA13 LYS 28 H -0.12 0.64 0.45 -0.55 8.42 8.83 1pjvA13 LYS 28 HA -0.22 0.17 0.95 -0.75 4.32 4.46 1pjvA13 LYS 28 HB2 -0.08 0.00 0.11 -0.04 1.87 1.86 1pjvA13 LYS 28 HB3 -0.30 -0.02 -0.02 -0.04 1.79 1.41 1pjvA13 LYS 28 HG2 -0.11 0.05 -0.00 -0.04 1.46 1.36 1pjvA13 LYS 28 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.33 1pjvA13 LYS 28 HD2 0.08 -0.04 -0.04 -0.04 1.69 1.65 1pjvA13 LYS 28 HD3 -0.20 0.08 -0.03 -0.04 1.68 1.48 1pjvA13 LYS 28 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 1pjvA13 LYS 28 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1pjvA13 CYS 29 H -0.39 0.23 0.21 -0.55 8.50 8.00 1pjvA13 CYS 29 HA -0.42 0.06 1.25 -0.75 4.58 4.72 1pjvA13 CYS 29 HB2 -0.30 0.05 -0.00 -0.04 2.97 2.68 1pjvA13 CYS 29 HB3 -0.31 -0.06 -0.05 -0.04 2.97 2.51 1pjvA13 TYR 30 H 0.05 0.60 0.26 -0.55 8.29 8.65 1pjvA13 TYR 30 HA 0.22 0.25 0.98 -0.75 4.56 5.25 1pjvA13 TYR 30 HB2 0.03 -0.05 0.01 -0.04 3.06 3.00 1pjvA13 TYR 30 HB3 0.03 0.08 0.08 -0.04 2.98 3.13 1pjvA13 TYR 30 HD2 0.03 0.00 -0.11 -0.04 7.15 7.04 1pjvA13 TYR 30 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 1pjvA13 PRO 31 HA 0.02 -0.12 0.67 -0.51 4.44 4.51 1pjvA13 PRO 31 HB2 -0.10 0.06 0.09 -0.04 2.28 2.30 1pjvA13 PRO 31 HB3 -0.46 0.36 0.27 -0.04 2.02 2.14 1pjvA13 PRO 31 HG2 -0.07 0.03 0.01 -0.04 2.03 1.96 1pjvA13 PRO 31 HG3 -0.28 0.08 0.09 -0.04 2.03 1.89 1pjvA13 PRO 31 HD2 0.09 0.07 0.23 -0.04 3.68 4.03 1pjvA13 PRO 31 HD3 -0.06 0.19 0.24 -0.04 3.65 3.97 1pjvA13 TYR 32 H 0.15 0.19 -0.01 -0.55 8.29 8.07 1pjvA13 TYR 32 HA 0.02 0.11 0.23 -0.75 4.56 4.17 1pjvA13 TYR 32 HB2 -0.00 0.03 0.06 -0.04 3.06 3.11 1pjvA13 TYR 32 HB3 -0.01 0.03 0.05 -0.04 2.98 3.01 1pjvA13 TYR 32 HD2 0.01 0.01 -0.00 -0.04 7.15 7.13 1pjvA13 TYR 32 HE2 0.02 0.01 0.00 -0.04 6.85 6.83