============================================================================= 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 -5.078 -5.002 -0.460 -99.200 -91.000 TYR 17 0.840 7.866 2.048 0.558 -99.200 -91.000 TYR 30 0.840 5.206 -6.361 0.226 -99.200 -91.000 TYR 32 0.840 11.254 -1.410 -10.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA6 ALA 1 HA 0.00 -0.06 0.15 -0.75 4.34 3.68 1pjvA6 ALA 1 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1pjvA6 VAL 2 H 0.01 0.05 0.07 -0.55 8.24 7.82 1pjvA6 VAL 2 HA 0.01 0.22 0.80 -0.75 4.13 4.40 1pjvA6 VAL 2 HB 0.02 0.02 -0.09 -0.04 2.12 2.03 1pjvA6 VAL 2 HG13 0.02 0.02 0.07 -0.04 0.97 1.04 1pjvA6 VAL 2 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1pjvA6 CYS 3 H 0.01 0.13 0.10 -0.55 8.50 8.19 1pjvA6 CYS 3 HA 0.00 0.09 0.49 -0.75 4.58 4.41 1pjvA6 CYS 3 HB2 -0.01 0.06 0.03 -0.04 2.97 3.01 1pjvA6 CYS 3 HB3 0.00 -0.02 0.08 -0.04 2.97 2.99 1pjvA6 VAL 4 H 0.01 0.19 0.18 -0.55 8.24 8.08 1pjvA6 VAL 4 HA 0.06 0.13 0.58 -0.75 4.13 4.13 1pjvA6 VAL 4 HB 0.02 -0.12 0.12 -0.04 2.12 2.10 1pjvA6 VAL 4 HG13 0.04 -0.05 0.04 -0.04 0.97 0.97 1pjvA6 VAL 4 HG23 0.02 0.07 0.06 -0.04 0.95 1.05 1pjvA6 TYR 5 H 0.17 0.23 0.23 -0.55 8.29 8.36 1pjvA6 TYR 5 HA -0.00 0.10 0.46 -0.75 4.56 4.37 1pjvA6 TYR 5 HB2 -0.00 0.07 0.22 -0.04 3.06 3.31 1pjvA6 TYR 5 HB3 -0.00 0.01 0.11 -0.04 2.98 3.06 1pjvA6 TYR 5 HD2 -0.00 0.04 0.01 -0.04 7.15 7.16 1pjvA6 TYR 5 HE2 -0.01 0.09 0.04 -0.04 6.85 6.93 1pjvA6 ARG 6 H 0.14 0.13 0.05 -0.55 8.46 8.23 1pjvA6 ARG 6 HA 0.08 0.17 0.46 -0.75 4.34 4.30 1pjvA6 ARG 6 HB2 0.07 -0.00 0.14 -0.04 1.90 2.06 1pjvA6 ARG 6 HB3 0.04 0.04 -0.02 -0.04 1.80 1.82 1pjvA6 ARG 6 HG2 0.04 0.01 0.09 -0.04 1.67 1.78 1pjvA6 ARG 6 HG3 0.04 0.04 0.04 -0.04 1.67 1.75 1pjvA6 ARG 6 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1pjvA6 ARG 6 HD3 0.02 0.04 -0.01 -0.04 3.22 3.23 1pjvA6 THR 7 H 0.03 0.00 -0.34 -0.55 8.28 7.43 1pjvA6 THR 7 HA 0.01 0.16 0.47 -0.75 4.39 4.27 1pjvA6 THR 7 HB 0.00 0.04 0.01 -0.04 4.32 4.34 1pjvA6 THR 7 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1pjvA6 CYS 8 H -0.02 0.39 -0.25 -0.55 8.50 8.07 1pjvA6 CYS 8 HA -0.04 0.08 0.42 -0.75 4.58 4.28 1pjvA6 CYS 8 HB2 -0.06 0.14 0.09 -0.04 2.97 3.10 1pjvA6 CYS 8 HB3 -0.13 0.02 -0.05 -0.04 2.97 2.77 1pjvA6 ASP 9 H -0.05 0.34 -0.38 -0.55 8.40 7.77 1pjvA6 ASP 9 HA -0.06 0.03 0.28 -0.75 4.63 4.12 1pjvA6 ASP 9 HB2 -0.05 0.18 0.13 -0.04 2.71 2.94 1pjvA6 ASP 9 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 1pjvA6 LYS 10 H 0.00 0.49 -0.17 -0.55 8.42 8.18 1pjvA6 LYS 10 HA 0.01 0.08 0.39 -0.75 4.32 4.05 1pjvA6 LYS 10 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 1pjvA6 LYS 10 HB3 0.01 0.00 0.11 -0.04 1.79 1.88 1pjvA6 LYS 10 HG2 0.01 0.07 0.14 -0.04 1.46 1.64 1pjvA6 LYS 10 HG3 0.01 0.05 0.16 -0.04 1.46 1.64 1pjvA6 LYS 10 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1pjvA6 LYS 10 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1pjvA6 LYS 10 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1pjvA6 LYS 10 HE3 0.01 0.08 -0.36 -0.04 2.99 2.68 1pjvA6 ASP 11 H -0.00 0.43 -0.30 -0.55 8.40 7.99 1pjvA6 ASP 11 HA 0.01 0.05 0.37 -0.75 4.63 4.30 1pjvA6 ASP 11 HB2 -0.00 0.31 0.18 -0.04 2.71 3.15 1pjvA6 ASP 11 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.67 1pjvA6 CYS 12 H -0.02 0.51 -0.22 -0.55 8.50 8.23 1pjvA6 CYS 12 HA 0.03 0.04 0.40 -0.75 4.58 4.29 1pjvA6 CYS 12 HB2 -0.08 0.03 0.07 -0.04 2.97 2.95 1pjvA6 CYS 12 HB3 -0.07 0.05 0.00 -0.04 2.97 2.91 1pjvA6 LYS 13 H 0.03 0.60 -0.27 -0.55 8.42 8.22 1pjvA6 LYS 13 HA 0.13 -0.07 0.23 -0.75 4.32 3.85 1pjvA6 LYS 13 HB2 0.03 0.06 0.13 -0.04 1.87 2.05 1pjvA6 LYS 13 HB3 0.04 0.00 -0.10 -0.04 1.79 1.69 1pjvA6 LYS 13 HG2 0.04 0.14 -0.51 -0.04 1.46 1.08 1pjvA6 LYS 13 HG3 0.04 -0.12 -0.29 -0.04 1.46 1.05 1pjvA6 LYS 13 HD2 0.02 -0.19 -0.07 -0.04 1.69 1.41 1pjvA6 LYS 13 HD3 0.02 -0.02 -0.43 -0.04 1.68 1.20 1pjvA6 LYS 13 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1pjvA6 LYS 13 HE3 0.00 0.03 0.06 -0.04 2.99 3.05 1pjvA6 ARG 14 H 0.04 0.45 -0.47 -0.55 8.46 7.93 1pjvA6 ARG 14 HA 0.03 0.02 0.39 -0.75 4.34 4.02 1pjvA6 ARG 14 HB2 0.02 0.23 0.15 -0.04 1.90 2.26 1pjvA6 ARG 14 HB3 0.03 0.03 -0.01 -0.04 1.80 1.80 1pjvA6 ARG 14 HG2 0.02 -0.00 0.10 -0.04 1.67 1.74 1pjvA6 ARG 14 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1pjvA6 ARG 14 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 1pjvA6 ARG 14 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1pjvA6 ARG 15 H 0.10 0.31 -0.60 -0.55 8.46 7.71 1pjvA6 ARG 15 HA 0.04 0.02 0.49 -0.75 4.34 4.13 1pjvA6 ARG 15 HB2 0.12 0.04 0.18 -0.04 1.90 2.19 1pjvA6 ARG 15 HB3 0.27 -0.04 0.10 -0.04 1.80 2.08 1pjvA6 ARG 15 HG2 0.10 -0.03 -0.07 -0.04 1.67 1.63 1pjvA6 ARG 15 HG3 0.05 -0.01 0.05 -0.04 1.67 1.72 1pjvA6 ARG 15 HD2 0.07 0.03 0.00 -0.04 3.22 3.28 1pjvA6 ARG 15 HD3 0.11 -0.04 -0.01 -0.04 3.22 3.24 1pjvA6 GLY 16 H 0.12 0.17 0.01 -0.55 8.43 8.19 1pjvA6 GLY 16 HA2 -0.08 0.08 0.25 -0.51 4.01 3.76 1pjvA6 GLY 16 HA3 -0.22 0.02 0.48 -0.51 4.01 3.78 1pjvA6 TYR 17 H 0.11 0.36 0.22 -0.55 8.29 8.43 1pjvA6 TYR 17 HA 0.02 0.11 0.85 -0.75 4.56 4.79 1pjvA6 TYR 17 HB2 0.00 0.03 -0.14 -0.04 3.06 2.92 1pjvA6 TYR 17 HB3 0.02 -0.02 -0.02 -0.04 2.98 2.92 1pjvA6 TYR 17 HD2 -0.01 0.06 -0.18 -0.04 7.15 6.99 1pjvA6 TYR 17 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 1pjvA6 ARG 18 H 0.16 0.44 0.33 -0.55 8.46 8.85 1pjvA6 ARG 18 HA -0.05 0.15 0.80 -0.75 4.34 4.49 1pjvA6 ARG 18 HB2 -0.03 0.18 -0.14 -0.04 1.90 1.87 1pjvA6 ARG 18 HB3 -0.12 -0.03 -0.08 -0.04 1.80 1.53 1pjvA6 ARG 18 HG2 -0.36 0.06 -0.04 -0.04 1.67 1.29 1pjvA6 ARG 18 HG3 -0.40 -0.12 -0.21 -0.04 1.67 0.90 1pjvA6 ARG 18 HD2 -1.89 -0.08 -0.01 -0.04 3.22 1.20 1pjvA6 ARG 18 HD3 -0.41 0.03 -0.04 -0.04 3.22 2.77 1pjvA6 SER 19 H 0.12 0.49 0.36 -0.55 8.46 8.88 1pjvA6 SER 19 HA 0.03 0.17 0.66 -0.75 4.49 4.60 1pjvA6 SER 19 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 1pjvA6 SER 19 HB3 -0.01 0.07 0.07 -0.04 3.93 4.01 1pjvA6 GLY 20 H 0.03 0.24 0.21 -0.55 8.43 8.36 1pjvA6 GLY 20 HA2 0.20 0.26 0.63 -0.51 4.01 4.59 1pjvA6 GLY 20 HA3 -0.03 0.03 0.28 -0.51 4.01 3.77 1pjvA6 LYS 21 H -0.01 0.78 0.20 -0.55 8.42 8.83 1pjvA6 LYS 21 HA -0.64 0.09 0.74 -0.75 4.32 3.76 1pjvA6 LYS 21 HB2 0.05 0.02 0.02 -0.04 1.87 1.92 1pjvA6 LYS 21 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 1pjvA6 LYS 21 HG2 0.18 -0.02 -0.07 -0.04 1.46 1.52 1pjvA6 LYS 21 HG3 0.03 0.26 -0.20 -0.04 1.46 1.51 1pjvA6 LYS 21 HD2 0.02 -0.12 -0.43 -0.04 1.69 1.12 1pjvA6 LYS 21 HD3 0.14 0.05 -0.13 -0.04 1.68 1.70 1pjvA6 LYS 21 HE2 -0.55 0.02 -0.10 -0.04 2.99 2.31 1pjvA6 LYS 21 HE3 -0.08 -0.01 -0.08 -0.04 2.99 2.79 1pjvA6 CYS 22 H -0.78 0.15 0.09 -0.55 8.50 7.41 1pjvA6 CYS 22 HA -0.12 0.28 0.84 -0.75 4.58 4.83 1pjvA6 CYS 22 HB2 -0.21 -0.01 -0.09 -0.04 2.97 2.63 1pjvA6 CYS 22 HB3 -0.08 0.02 0.06 -0.04 2.97 2.92 1pjvA6 ILE 23 H -0.04 0.84 0.34 -0.55 8.25 8.85 1pjvA6 ILE 23 HA 0.03 0.15 0.91 -0.75 4.18 4.52 1pjvA6 ILE 23 HB 0.03 0.07 -0.01 -0.04 1.89 1.94 1pjvA6 ILE 23 HG12 0.05 -0.13 -0.58 -0.04 1.49 0.79 1pjvA6 ILE 23 HG13 0.08 0.04 -0.11 -0.04 1.21 1.19 1pjvA6 ILE 23 HG23 0.04 0.01 0.05 -0.04 0.93 0.99 1pjvA6 ILE 23 HD13 0.17 0.04 -0.00 -0.04 0.88 1.05 1pjvA6 ASN 24 H 0.02 0.18 0.16 -0.55 8.53 8.35 1pjvA6 ASN 24 HA 0.01 0.04 0.33 -0.75 4.76 4.39 1pjvA6 ASN 24 HB2 0.00 0.04 0.17 -0.04 2.88 3.05 1pjvA6 ASN 24 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 1pjvA6 ASN 24 HD21 0.01 -0.09 -0.25 -0.04 7.03 6.66 1pjvA6 ASN 24 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 1pjvA6 ASN 25 H 0.00 -0.05 -0.65 -0.55 8.53 7.28 1pjvA6 ASN 25 HA -0.01 -0.05 0.17 -0.75 4.76 4.12 1pjvA6 ASN 25 HB2 -0.00 -0.04 -0.45 -0.04 2.88 2.35 1pjvA6 ASN 25 HB3 -0.01 0.07 0.31 -0.04 2.79 3.12 1pjvA6 ASN 25 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.89 1pjvA6 ASN 25 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1pjvA6 ALA 26 H -0.02 0.30 -0.15 -0.55 8.40 7.98 1pjvA6 ALA 26 HA -0.04 0.07 0.65 -0.75 4.34 4.27 1pjvA6 ALA 26 HB3 -0.04 0.04 -0.10 -0.04 1.41 1.27 1pjvA6 CYS 27 H -0.07 0.19 0.06 -0.55 8.50 8.14 1pjvA6 CYS 27 HA -0.11 0.20 0.71 -0.75 4.58 4.62 1pjvA6 CYS 27 HB2 -0.08 -0.04 0.06 -0.04 2.97 2.87 1pjvA6 CYS 27 HB3 -0.11 0.03 0.16 -0.04 2.97 3.01 1pjvA6 LYS 28 H -0.08 0.55 0.35 -0.55 8.42 8.69 1pjvA6 LYS 28 HA -0.20 0.04 0.56 -0.75 4.32 3.97 1pjvA6 LYS 28 HB2 -0.04 0.02 0.14 -0.04 1.87 1.94 1pjvA6 LYS 28 HB3 0.03 -0.07 0.14 -0.04 1.79 1.85 1pjvA6 LYS 28 HG2 -0.12 -0.03 -0.01 -0.04 1.46 1.26 1pjvA6 LYS 28 HG3 -0.40 0.12 0.01 -0.04 1.46 1.16 1pjvA6 LYS 28 HD2 -0.11 -0.03 -0.06 -0.04 1.69 1.45 1pjvA6 LYS 28 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.53 1pjvA6 LYS 28 HE2 -0.20 0.06 0.02 -0.04 2.99 2.83 1pjvA6 LYS 28 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.82 1pjvA6 CYS 29 H -0.37 0.16 0.28 -0.55 8.50 8.01 1pjvA6 CYS 29 HA -0.11 0.11 0.98 -0.75 4.58 4.80 1pjvA6 CYS 29 HB2 -0.75 0.01 0.12 -0.04 2.97 2.31 1pjvA6 CYS 29 HB3 -1.22 -0.01 -0.05 -0.04 2.97 1.65 1pjvA6 TYR 30 H 0.13 0.74 0.28 -0.55 8.29 8.89 1pjvA6 TYR 30 HA 0.05 0.20 0.86 -0.75 4.56 4.92 1pjvA6 TYR 30 HB2 0.00 -0.11 0.03 -0.04 3.06 2.94 1pjvA6 TYR 30 HB3 0.02 0.08 0.03 -0.04 2.98 3.06 1pjvA6 TYR 30 HD2 -0.02 -0.03 -0.24 -0.04 7.15 6.82 1pjvA6 TYR 30 HE2 -0.03 0.03 -0.09 -0.04 6.85 6.72 1pjvA6 PRO 31 HA 0.15 -0.01 0.55 -0.51 4.44 4.63 1pjvA6 PRO 31 HB2 0.11 0.01 0.16 -0.04 2.28 2.51 1pjvA6 PRO 31 HB3 0.08 0.09 0.16 -0.04 2.02 2.31 1pjvA6 PRO 31 HG2 0.11 0.12 -0.02 -0.04 2.03 2.21 1pjvA6 PRO 31 HG3 0.10 0.04 0.07 -0.04 2.03 2.19 1pjvA6 PRO 31 HD2 0.15 0.10 0.20 -0.04 3.68 4.09 1pjvA6 PRO 31 HD3 0.16 0.16 0.13 -0.04 3.65 4.05 1pjvA6 TYR 32 H 0.18 0.12 0.07 -0.55 8.29 8.11 1pjvA6 TYR 32 HA 0.04 0.13 0.24 -0.75 4.56 4.22 1pjvA6 TYR 32 HB2 0.02 0.01 0.11 -0.04 3.06 3.15 1pjvA6 TYR 32 HB3 0.02 0.02 0.07 -0.04 2.98 3.04 1pjvA6 TYR 32 HD2 0.01 0.01 0.01 -0.04 7.15 7.14 1pjvA6 TYR 32 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82