============================================================================= 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 -4.323 -4.444 -0.915 -99.200 -91.000 TYR 17 0.840 8.040 3.056 0.427 -99.200 -91.000 TYR 30 0.840 4.807 -5.664 0.690 -99.200 -91.000 TYR 32 0.840 11.355 -1.100 -9.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA11 ALA 1 HA 0.01 -0.05 0.15 -0.75 4.34 3.69 1pjvA11 ALA 1 HB3 0.01 -0.01 0.05 -0.04 1.41 1.41 1pjvA11 VAL 2 H 0.01 0.10 0.09 -0.55 8.24 7.89 1pjvA11 VAL 2 HA 0.01 0.24 0.88 -0.75 4.13 4.51 1pjvA11 VAL 2 HB 0.02 0.02 -0.09 -0.04 2.12 2.03 1pjvA11 VAL 2 HG13 0.01 0.02 0.08 -0.04 0.97 1.05 1pjvA11 VAL 2 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 1pjvA11 CYS 3 H 0.01 0.14 0.10 -0.55 8.50 8.21 1pjvA11 CYS 3 HA 0.01 0.09 0.47 -0.75 4.58 4.39 1pjvA11 CYS 3 HB2 0.00 0.08 0.00 -0.04 2.97 3.02 1pjvA11 CYS 3 HB3 0.02 -0.02 0.06 -0.04 2.97 2.99 1pjvA11 VAL 4 H 0.01 0.21 0.17 -0.55 8.24 8.09 1pjvA11 VAL 4 HA 0.06 0.20 0.90 -0.75 4.13 4.53 1pjvA11 VAL 4 HB 0.02 -0.08 0.17 -0.04 2.12 2.20 1pjvA11 VAL 4 HG13 0.05 -0.03 0.04 -0.04 0.97 0.99 1pjvA11 VAL 4 HG23 0.02 0.09 -0.02 -0.04 0.95 1.00 1pjvA11 TYR 5 H 0.17 0.29 0.16 -0.55 8.29 8.36 1pjvA11 TYR 5 HA 0.02 0.10 0.39 -0.75 4.56 4.31 1pjvA11 TYR 5 HB2 0.01 0.07 0.16 -0.04 3.06 3.26 1pjvA11 TYR 5 HB3 0.01 0.03 0.06 -0.04 2.98 3.04 1pjvA11 TYR 5 HD2 0.01 0.02 -0.02 -0.04 7.15 7.12 1pjvA11 TYR 5 HE2 0.00 0.09 0.07 -0.04 6.85 6.97 1pjvA11 ARG 6 H 0.14 0.12 -0.04 -0.55 8.46 8.13 1pjvA11 ARG 6 HA 0.12 0.16 0.44 -0.75 4.34 4.30 1pjvA11 ARG 6 HB2 0.07 0.00 0.12 -0.04 1.90 2.05 1pjvA11 ARG 6 HB3 0.05 0.04 -0.02 -0.04 1.80 1.83 1pjvA11 ARG 6 HG2 0.05 0.01 0.08 -0.04 1.67 1.77 1pjvA11 ARG 6 HG3 0.05 0.04 0.04 -0.04 1.67 1.75 1pjvA11 ARG 6 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.14 1pjvA11 ARG 6 HD3 0.03 0.04 -0.02 -0.04 3.22 3.23 1pjvA11 THR 7 H 0.04 0.02 -0.34 -0.55 8.28 7.45 1pjvA11 THR 7 HA 0.02 0.14 0.50 -0.75 4.39 4.30 1pjvA11 THR 7 HB 0.01 0.04 0.08 -0.04 4.32 4.42 1pjvA11 THR 7 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1pjvA11 CYS 8 H -0.01 0.52 -0.11 -0.55 8.50 8.36 1pjvA11 CYS 8 HA -0.02 0.09 0.41 -0.75 4.58 4.30 1pjvA11 CYS 8 HB2 -0.06 0.05 0.06 -0.04 2.97 2.97 1pjvA11 CYS 8 HB3 -0.16 0.02 -0.07 -0.04 2.97 2.71 1pjvA11 ASP 9 H -0.02 0.44 -0.32 -0.55 8.40 7.95 1pjvA11 ASP 9 HA -0.02 -0.05 0.47 -0.75 4.63 4.28 1pjvA11 ASP 9 HB2 0.08 0.09 0.15 -0.04 2.71 2.99 1pjvA11 ASP 9 HB3 0.09 -0.03 0.19 -0.04 2.70 2.90 1pjvA11 LYS 10 H 0.03 0.47 -0.16 -0.55 8.42 8.21 1pjvA11 LYS 10 HA 0.04 0.06 0.40 -0.75 4.32 4.06 1pjvA11 LYS 10 HB2 0.03 0.28 0.26 -0.04 1.87 2.39 1pjvA11 LYS 10 HB3 0.02 0.01 -0.02 -0.04 1.79 1.77 1pjvA11 LYS 10 HG2 0.03 -0.02 0.05 -0.04 1.46 1.49 1pjvA11 LYS 10 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 1pjvA11 LYS 10 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1pjvA11 LYS 10 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1pjvA11 LYS 10 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1pjvA11 LYS 10 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1pjvA11 ASP 11 H 0.02 0.51 -0.19 -0.55 8.40 8.19 1pjvA11 ASP 11 HA 0.03 0.04 0.31 -0.75 4.63 4.25 1pjvA11 ASP 11 HB2 0.02 0.26 0.16 -0.04 2.71 3.11 1pjvA11 ASP 11 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 1pjvA11 CYS 12 H 0.04 0.47 -0.32 -0.55 8.50 8.14 1pjvA11 CYS 12 HA 0.18 0.02 0.27 -0.75 4.58 4.30 1pjvA11 CYS 12 HB2 0.02 0.10 0.05 -0.04 2.97 3.10 1pjvA11 CYS 12 HB3 0.06 0.01 -0.01 -0.04 2.97 2.99 1pjvA11 LYS 13 H 0.06 0.55 -0.31 -0.55 8.42 8.17 1pjvA11 LYS 13 HA 0.09 0.22 0.24 -0.75 4.32 4.12 1pjvA11 LYS 13 HB2 0.05 0.15 0.21 -0.04 1.87 2.24 1pjvA11 LYS 13 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.72 1pjvA11 LYS 13 HG2 0.04 -0.08 0.07 -0.04 1.46 1.45 1pjvA11 LYS 13 HG3 0.06 0.24 0.03 -0.04 1.46 1.74 1pjvA11 LYS 13 HD2 0.05 -0.08 0.08 -0.04 1.69 1.70 1pjvA11 LYS 13 HD3 0.04 -0.06 -0.06 -0.04 1.68 1.56 1pjvA11 LYS 13 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1pjvA11 LYS 13 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1pjvA11 ARG 14 H 0.04 0.50 -0.37 -0.55 8.46 8.08 1pjvA11 ARG 14 HA 0.01 0.08 0.72 -0.75 4.34 4.39 1pjvA11 ARG 14 HB2 0.02 0.15 0.11 -0.04 1.90 2.14 1pjvA11 ARG 14 HB3 0.01 -0.06 0.19 -0.04 1.80 1.89 1pjvA11 ARG 14 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1pjvA11 ARG 14 HG3 0.02 -0.01 -0.02 -0.04 1.67 1.62 1pjvA11 ARG 14 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 1pjvA11 ARG 14 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1pjvA11 ARG 15 H 0.03 0.44 -0.72 -0.55 8.46 7.65 1pjvA11 ARG 15 HA -0.07 0.15 0.88 -0.75 4.34 4.54 1pjvA11 ARG 15 HB2 0.08 0.24 -0.03 -0.04 1.90 2.16 1pjvA11 ARG 15 HB3 0.14 -0.06 0.14 -0.04 1.80 1.98 1pjvA11 ARG 15 HG2 0.07 -0.06 0.04 -0.04 1.67 1.68 1pjvA11 ARG 15 HG3 -0.02 0.02 0.07 -0.04 1.67 1.69 1pjvA11 ARG 15 HD2 0.04 0.05 -0.12 -0.04 3.22 3.15 1pjvA11 ARG 15 HD3 0.10 -0.07 -0.12 -0.04 3.22 3.09 1pjvA11 GLY 16 H -0.10 0.19 -0.25 -0.55 8.43 7.72 1pjvA11 GLY 16 HA2 -0.11 0.01 0.29 -0.51 4.01 3.69 1pjvA11 GLY 16 HA3 -0.29 0.03 0.40 -0.51 4.01 3.64 1pjvA11 TYR 17 H -0.03 0.23 -0.27 -0.55 8.29 7.66 1pjvA11 TYR 17 HA 0.06 0.02 0.88 -0.75 4.56 4.78 1pjvA11 TYR 17 HB2 0.03 0.22 -0.21 -0.04 3.06 3.06 1pjvA11 TYR 17 HB3 0.04 -0.09 -0.30 -0.04 2.98 2.59 1pjvA11 TYR 17 HD2 0.01 -0.06 -0.03 -0.04 7.15 7.03 1pjvA11 TYR 17 HE2 -0.01 -0.06 -0.02 -0.04 6.85 6.73 1pjvA11 ARG 18 H 0.21 0.25 0.34 -0.55 8.46 8.70 1pjvA11 ARG 18 HA 0.04 0.03 0.47 -0.75 4.34 4.13 1pjvA11 ARG 18 HB2 0.03 0.12 -0.36 -0.04 1.90 1.65 1pjvA11 ARG 18 HB3 -0.01 -0.00 -0.05 -0.04 1.80 1.69 1pjvA11 ARG 18 HG2 -0.39 -0.04 -0.01 -0.04 1.67 1.19 1pjvA11 ARG 18 HG3 -0.38 -0.07 -0.02 -0.04 1.67 1.16 1pjvA11 ARG 18 HD2 -0.10 0.04 -0.05 -0.04 3.22 3.06 1pjvA11 ARG 18 HD3 -0.27 -0.03 0.01 -0.04 3.22 2.89 1pjvA11 SER 19 H 0.14 0.54 0.16 -0.55 8.46 8.76 1pjvA11 SER 19 HA 0.08 0.09 0.30 -0.75 4.49 4.20 1pjvA11 SER 19 HB2 0.02 0.24 -0.08 -0.04 3.95 4.09 1pjvA11 SER 19 HB3 0.01 -0.04 -0.15 -0.04 3.93 3.70 1pjvA11 GLY 20 H 0.04 0.17 0.17 -0.55 8.43 8.27 1pjvA11 GLY 20 HA2 0.20 0.28 1.01 -0.51 4.01 4.99 1pjvA11 GLY 20 HA3 -0.02 0.02 0.15 -0.51 4.01 3.65 1pjvA11 LYS 21 H 0.07 0.67 0.17 -0.55 8.42 8.78 1pjvA11 LYS 21 HA -0.61 0.08 0.79 -0.75 4.32 3.82 1pjvA11 LYS 21 HB2 0.26 0.04 0.03 -0.04 1.87 2.15 1pjvA11 LYS 21 HB3 0.17 -0.02 -0.01 -0.04 1.79 1.89 1pjvA11 LYS 21 HG2 0.11 0.08 -0.22 -0.04 1.46 1.39 1pjvA11 LYS 21 HG3 0.03 -0.02 -0.54 -0.04 1.46 0.89 1pjvA11 LYS 21 HD2 -0.53 0.03 -0.11 -0.04 1.69 1.04 1pjvA11 LYS 21 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1pjvA11 LYS 21 HE2 -0.30 0.02 -0.16 -0.04 2.99 2.52 1pjvA11 LYS 21 HE3 -0.38 0.00 -0.08 -0.04 2.99 2.49 1pjvA11 CYS 22 H -0.36 0.17 0.08 -0.55 8.50 7.84 1pjvA11 CYS 22 HA -0.05 0.24 0.85 -0.75 4.58 4.87 1pjvA11 CYS 22 HB2 -0.15 -0.03 -0.16 -0.04 2.97 2.59 1pjvA11 CYS 22 HB3 0.06 0.00 0.04 -0.04 2.97 3.03 1pjvA11 ILE 23 H 0.02 0.83 0.25 -0.55 8.25 8.79 1pjvA11 ILE 23 HA 0.05 0.11 0.85 -0.75 4.18 4.44 1pjvA11 ILE 23 HB 0.05 0.08 0.00 -0.04 1.89 1.98 1pjvA11 ILE 23 HG12 0.10 -0.14 -0.67 -0.04 1.49 0.74 1pjvA11 ILE 23 HG13 0.08 0.04 -0.12 -0.04 1.21 1.17 1pjvA11 ILE 23 HG23 0.04 -0.03 0.02 -0.04 0.93 0.91 1pjvA11 ILE 23 HD13 0.11 0.02 0.02 -0.04 0.88 1.00 1pjvA11 ASN 24 H 0.03 0.18 0.15 -0.55 8.53 8.34 1pjvA11 ASN 24 HA 0.01 0.05 0.33 -0.75 4.76 4.40 1pjvA11 ASN 24 HB2 0.01 0.16 -0.27 -0.04 2.88 2.74 1pjvA11 ASN 24 HB3 0.01 0.04 0.23 -0.04 2.79 3.03 1pjvA11 ASN 24 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1pjvA11 ASN 24 HD22 0.01 0.02 0.06 -0.04 7.74 7.78 1pjvA11 ASN 25 H 0.02 0.00 -0.36 -0.55 8.53 7.64 1pjvA11 ASN 25 HA 0.01 -0.05 0.18 -0.75 4.76 4.15 1pjvA11 ASN 25 HB2 0.00 0.01 -0.49 -0.04 2.88 2.36 1pjvA11 ASN 25 HB3 0.00 0.06 0.25 -0.04 2.79 3.06 1pjvA11 ASN 25 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1pjvA11 ASN 25 HD22 0.01 0.01 0.00 -0.04 7.74 7.71 1pjvA11 ALA 26 H 0.00 0.23 -0.49 -0.55 8.40 7.59 1pjvA11 ALA 26 HA -0.02 0.09 0.74 -0.75 4.34 4.39 1pjvA11 ALA 26 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 1pjvA11 CYS 27 H -0.04 0.18 0.06 -0.55 8.50 8.16 1pjvA11 CYS 27 HA -0.07 0.22 0.90 -0.75 4.58 4.88 1pjvA11 CYS 27 HB2 -0.06 -0.07 -0.01 -0.04 2.97 2.79 1pjvA11 CYS 27 HB3 -0.07 0.04 0.07 -0.04 2.97 2.97 1pjvA11 LYS 28 H -0.06 0.69 0.42 -0.55 8.42 8.93 1pjvA11 LYS 28 HA -0.20 0.11 0.90 -0.75 4.32 4.37 1pjvA11 LYS 28 HB2 -0.10 0.00 0.07 -0.04 1.87 1.79 1pjvA11 LYS 28 HB3 -0.27 -0.01 0.12 -0.04 1.79 1.59 1pjvA11 LYS 28 HG2 -0.41 0.14 0.04 -0.04 1.46 1.20 1pjvA11 LYS 28 HG3 -0.18 -0.03 0.03 -0.04 1.46 1.24 1pjvA11 LYS 28 HD2 -0.15 -0.03 -0.00 -0.04 1.69 1.47 1pjvA11 LYS 28 HD3 -0.21 0.02 0.01 -0.04 1.68 1.45 1pjvA11 LYS 28 HE2 -0.08 -0.00 -0.01 -0.04 2.99 2.85 1pjvA11 LYS 28 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.86 1pjvA11 CYS 29 H -0.33 0.13 0.18 -0.55 8.50 7.93 1pjvA11 CYS 29 HA -0.17 0.03 0.60 -0.75 4.58 4.29 1pjvA11 CYS 29 HB2 -0.48 -0.01 0.11 -0.04 2.97 2.55 1pjvA11 CYS 29 HB3 -0.88 0.04 -0.06 -0.04 2.97 2.03 1pjvA11 TYR 30 H -0.02 0.29 0.18 -0.55 8.29 8.20 1pjvA11 TYR 30 HA -0.09 0.17 0.88 -0.75 4.56 4.77 1pjvA11 TYR 30 HB2 -0.03 0.04 0.19 -0.04 3.06 3.21 1pjvA11 TYR 30 HB3 -0.03 0.02 0.07 -0.04 2.98 2.99 1pjvA11 TYR 30 HD2 -0.05 0.02 -0.05 -0.04 7.15 7.03 1pjvA11 TYR 30 HE2 -0.04 -0.07 -0.01 -0.04 6.85 6.69 1pjvA11 PRO 31 HA 0.35 -0.03 0.59 -0.51 4.44 4.84 1pjvA11 PRO 31 HB2 0.19 0.11 0.10 -0.04 2.28 2.63 1pjvA11 PRO 31 HB3 0.36 0.09 0.16 -0.04 2.02 2.60 1pjvA11 PRO 31 HG2 0.09 0.08 0.01 -0.04 2.03 2.17 1pjvA11 PRO 31 HG3 0.08 0.04 0.06 -0.04 2.03 2.16 1pjvA11 PRO 31 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 1pjvA11 PRO 31 HD3 -0.14 0.13 0.03 -0.04 3.65 3.62 1pjvA11 TYR 32 H 0.26 0.17 0.10 -0.55 8.29 8.27 1pjvA11 TYR 32 HA 0.06 0.12 0.23 -0.75 4.56 4.22 1pjvA11 TYR 32 HB2 0.04 0.04 0.08 -0.04 3.06 3.18 1pjvA11 TYR 32 HB3 0.04 0.01 0.07 -0.04 2.98 3.06 1pjvA11 TYR 32 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 1pjvA11 TYR 32 HE2 0.02 0.00 0.00 -0.04 6.85 6.83