============================================================================= 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 -4.374 -4.085 -2.709 -99.200 -91.000 TYR 17 0.840 7.583 1.839 0.286 -99.200 -91.000 TYR 30 0.840 5.515 -6.239 0.032 -99.200 -91.000 TYR 32 0.840 10.262 -1.155 -10.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA17 ALA 1 HA 0.00 -0.06 0.15 -0.75 4.34 3.68 1pjvA17 ALA 1 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.38 1pjvA17 VAL 2 H 0.00 0.07 0.08 -0.55 8.24 7.85 1pjvA17 VAL 2 HA 0.00 0.23 0.90 -0.75 4.13 4.51 1pjvA17 VAL 2 HB 0.01 0.07 -0.03 -0.04 2.12 2.13 1pjvA17 VAL 2 HG13 0.00 -0.01 0.09 -0.04 0.97 1.01 1pjvA17 VAL 2 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1pjvA17 CYS 3 H 0.00 0.14 0.10 -0.55 8.50 8.20 1pjvA17 CYS 3 HA -0.00 0.05 0.38 -0.75 4.58 4.25 1pjvA17 CYS 3 HB2 -0.00 0.06 0.05 -0.04 2.97 3.03 1pjvA17 CYS 3 HB3 0.01 0.04 0.02 -0.04 2.97 3.00 1pjvA17 VAL 4 H 0.00 0.17 0.16 -0.55 8.24 8.03 1pjvA17 VAL 4 HA 0.05 0.24 0.97 -0.75 4.13 4.64 1pjvA17 VAL 4 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 1pjvA17 VAL 4 HG13 0.05 -0.04 0.03 -0.04 0.97 0.96 1pjvA17 VAL 4 HG23 0.01 0.10 -0.11 -0.04 0.95 0.91 1pjvA17 TYR 5 H 0.16 0.29 0.16 -0.55 8.29 8.35 1pjvA17 TYR 5 HA -0.01 0.07 0.43 -0.75 4.56 4.29 1pjvA17 TYR 5 HB2 0.00 0.05 0.17 -0.04 3.06 3.23 1pjvA17 TYR 5 HB3 0.00 0.01 0.20 -0.04 2.98 3.15 1pjvA17 TYR 5 HD2 0.01 -0.14 0.02 -0.04 7.15 7.01 1pjvA17 TYR 5 HE2 0.03 0.05 0.05 -0.04 6.85 6.94 1pjvA17 ARG 6 H 0.20 0.12 -0.02 -0.55 8.46 8.21 1pjvA17 ARG 6 HA -0.13 0.17 0.46 -0.75 4.34 4.09 1pjvA17 ARG 6 HB2 0.17 -0.00 0.12 -0.04 1.90 2.14 1pjvA17 ARG 6 HB3 0.05 0.04 -0.02 -0.04 1.80 1.83 1pjvA17 ARG 6 HG2 0.04 0.05 -0.03 -0.04 1.67 1.68 1pjvA17 ARG 6 HG3 0.04 0.02 0.07 -0.04 1.67 1.76 1pjvA17 ARG 6 HD2 0.12 0.04 0.01 -0.04 3.22 3.35 1pjvA17 ARG 6 HD3 0.16 -0.04 0.03 -0.04 3.22 3.32 1pjvA17 THR 7 H -0.00 0.01 -0.28 -0.55 8.28 7.46 1pjvA17 THR 7 HA -0.03 0.15 0.45 -0.75 4.39 4.20 1pjvA17 THR 7 HB -0.02 0.03 0.03 -0.04 4.32 4.32 1pjvA17 THR 7 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1pjvA17 CYS 8 H -0.06 0.50 -0.18 -0.55 8.50 8.21 1pjvA17 CYS 8 HA -0.08 0.08 0.42 -0.75 4.58 4.24 1pjvA17 CYS 8 HB2 -0.05 0.04 0.11 -0.04 2.97 3.02 1pjvA17 CYS 8 HB3 -0.11 0.00 0.00 -0.04 2.97 2.83 1pjvA17 ASP 9 H -0.23 0.50 -0.25 -0.55 8.40 7.88 1pjvA17 ASP 9 HA -0.19 0.01 0.23 -0.75 4.63 3.93 1pjvA17 ASP 9 HB2 -0.63 0.15 0.10 -0.04 2.71 2.30 1pjvA17 ASP 9 HB3 -0.31 -0.00 0.10 -0.04 2.70 2.45 1pjvA17 LYS 10 H -0.11 0.46 -0.29 -0.55 8.42 7.93 1pjvA17 LYS 10 HA -0.05 0.06 0.38 -0.75 4.32 3.95 1pjvA17 LYS 10 HB2 -0.05 0.28 0.20 -0.04 1.87 2.26 1pjvA17 LYS 10 HB3 -0.03 0.01 -0.06 -0.04 1.79 1.66 1pjvA17 LYS 10 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1pjvA17 LYS 10 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.38 1pjvA17 LYS 10 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.61 1pjvA17 LYS 10 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1pjvA17 LYS 10 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1pjvA17 LYS 10 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.89 1pjvA17 ASP 11 H -0.07 0.42 -0.34 -0.55 8.40 7.86 1pjvA17 ASP 11 HA -0.04 0.04 0.36 -0.75 4.63 4.23 1pjvA17 ASP 11 HB2 -0.06 0.28 0.20 -0.04 2.71 3.09 1pjvA17 ASP 11 HB3 -0.08 -0.00 0.04 -0.04 2.70 2.62 1pjvA17 CYS 12 H -0.12 0.56 -0.17 -0.55 8.50 8.23 1pjvA17 CYS 12 HA -0.14 0.06 0.43 -0.75 4.58 4.18 1pjvA17 CYS 12 HB2 -0.26 0.03 0.03 -0.04 2.97 2.73 1pjvA17 CYS 12 HB3 -0.25 0.06 -0.01 -0.04 2.97 2.73 1pjvA17 LYS 13 H -0.06 0.66 -0.18 -0.55 8.42 8.29 1pjvA17 LYS 13 HA 0.10 -0.08 0.26 -0.75 4.32 3.85 1pjvA17 LYS 13 HB2 -0.02 0.04 0.13 -0.04 1.87 1.97 1pjvA17 LYS 13 HB3 0.00 -0.00 -0.08 -0.04 1.79 1.67 1pjvA17 LYS 13 HG2 0.04 -0.00 -0.44 -0.04 1.46 1.02 1pjvA17 LYS 13 HG3 0.01 -0.08 -0.27 -0.04 1.46 1.08 1pjvA17 LYS 13 HD2 -0.01 -0.07 -0.20 -0.04 1.69 1.36 1pjvA17 LYS 13 HD3 -0.06 -0.09 -0.52 -0.04 1.68 0.97 1pjvA17 LYS 13 HE2 -0.01 -0.10 -0.09 -0.04 2.99 2.74 1pjvA17 LYS 13 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.89 1pjvA17 ARG 14 H -0.01 0.58 -0.33 -0.55 8.46 8.14 1pjvA17 ARG 14 HA -0.00 0.02 0.40 -0.75 4.34 3.99 1pjvA17 ARG 14 HB2 -0.02 0.25 0.15 -0.04 1.90 2.24 1pjvA17 ARG 14 HB3 -0.01 -0.06 -0.00 -0.04 1.80 1.69 1pjvA17 ARG 14 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1pjvA17 ARG 14 HG3 -0.02 -0.00 0.02 -0.04 1.67 1.64 1pjvA17 ARG 14 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 1pjvA17 ARG 14 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.15 1pjvA17 ARG 15 H 0.03 0.22 -0.66 -0.55 8.46 7.49 1pjvA17 ARG 15 HA 0.03 0.05 0.62 -0.75 4.34 4.28 1pjvA17 ARG 15 HB2 0.01 0.10 0.16 -0.04 1.90 2.12 1pjvA17 ARG 15 HB3 0.11 -0.01 0.13 -0.04 1.80 1.99 1pjvA17 ARG 15 HG2 0.03 -0.01 0.06 -0.04 1.67 1.70 1pjvA17 ARG 15 HG3 0.02 -0.06 -0.00 -0.04 1.67 1.58 1pjvA17 ARG 15 HD2 0.15 0.01 -0.21 -0.04 3.22 3.13 1pjvA17 ARG 15 HD3 0.06 0.01 -0.11 -0.04 3.22 3.13 1pjvA17 GLY 16 H 0.22 0.40 0.12 -0.55 8.43 8.61 1pjvA17 GLY 16 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 1pjvA17 GLY 16 HA3 0.04 -0.01 0.45 -0.51 4.01 3.98 1pjvA17 TYR 17 H 0.20 0.37 0.27 -0.55 8.29 8.58 1pjvA17 TYR 17 HA 0.04 0.05 0.88 -0.75 4.56 4.77 1pjvA17 TYR 17 HB2 -0.02 -0.02 -0.42 -0.04 3.06 2.55 1pjvA17 TYR 17 HB3 0.01 0.06 -0.07 -0.04 2.98 2.94 1pjvA17 TYR 17 HD2 -0.02 -0.14 -0.68 -0.04 7.15 6.27 1pjvA17 TYR 17 HE2 -0.03 0.08 -0.10 -0.04 6.85 6.76 1pjvA17 ARG 18 H 0.21 0.58 0.40 -0.55 8.46 9.10 1pjvA17 ARG 18 HA 0.05 0.23 0.98 -0.75 4.34 4.85 1pjvA17 ARG 18 HB2 0.20 -0.02 0.02 -0.04 1.90 2.07 1pjvA17 ARG 18 HB3 0.22 -0.05 -0.11 -0.04 1.80 1.82 1pjvA17 ARG 18 HG2 0.25 -0.02 -0.62 -0.04 1.67 1.24 1pjvA17 ARG 18 HG3 0.22 0.02 -0.05 -0.04 1.67 1.82 1pjvA17 ARG 18 HD2 0.41 -0.03 -0.08 -0.04 3.22 3.48 1pjvA17 ARG 18 HD3 0.15 0.03 -0.10 -0.04 3.22 3.26 1pjvA17 SER 19 H 0.23 0.46 0.36 -0.55 8.46 8.96 1pjvA17 SER 19 HA 0.09 0.21 0.75 -0.75 4.49 4.79 1pjvA17 SER 19 HB2 0.28 -0.08 0.14 -0.04 3.95 4.26 1pjvA17 SER 19 HB3 0.15 0.09 0.07 -0.04 3.93 4.20 1pjvA17 GLY 20 H 0.16 0.24 0.22 -0.55 8.43 8.50 1pjvA17 GLY 20 HA2 -0.11 0.05 0.55 -0.51 4.01 3.99 1pjvA17 GLY 20 HA3 -0.12 0.10 0.64 -0.51 4.01 4.12 1pjvA17 LYS 21 H -0.07 0.84 0.41 -0.55 8.42 9.04 1pjvA17 LYS 21 HA 0.22 0.10 0.85 -0.75 4.32 4.74 1pjvA17 LYS 21 HB2 0.18 0.00 0.03 -0.04 1.87 2.05 1pjvA17 LYS 21 HB3 0.15 0.01 -0.07 -0.04 1.79 1.85 1pjvA17 LYS 21 HG2 0.44 0.01 0.11 -0.04 1.46 1.98 1pjvA17 LYS 21 HG3 0.31 -0.01 -0.23 -0.04 1.46 1.49 1pjvA17 LYS 21 HD2 0.14 0.01 -0.03 -0.04 1.69 1.77 1pjvA17 LYS 21 HD3 0.13 -0.01 -0.04 -0.04 1.68 1.72 1pjvA17 LYS 21 HE2 0.07 -0.02 0.02 -0.04 2.99 3.01 1pjvA17 LYS 21 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1pjvA17 CYS 22 H 0.20 0.14 0.11 -0.55 8.50 8.39 1pjvA17 CYS 22 HA 0.00 0.06 0.84 -0.75 4.58 4.72 1pjvA17 CYS 22 HB2 0.02 -0.00 -0.14 -0.04 2.97 2.80 1pjvA17 CYS 22 HB3 0.09 -0.06 0.01 -0.04 2.97 2.97 1pjvA17 ILE 23 H 0.01 0.63 0.31 -0.55 8.25 8.65 1pjvA17 ILE 23 HA 0.03 0.08 0.51 -0.75 4.18 4.05 1pjvA17 ILE 23 HB 0.01 -0.04 0.18 -0.04 1.89 2.00 1pjvA17 ILE 23 HG12 0.01 0.14 0.23 -0.04 1.49 1.83 1pjvA17 ILE 23 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 1pjvA17 ILE 23 HG23 0.02 -0.03 0.05 -0.04 0.93 0.93 1pjvA17 ILE 23 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.81 1pjvA17 ASN 24 H 0.02 0.17 0.16 -0.55 8.53 8.33 1pjvA17 ASN 24 HA 0.01 0.08 0.32 -0.75 4.76 4.42 1pjvA17 ASN 24 HB2 0.01 -0.02 0.08 -0.04 2.88 2.90 1pjvA17 ASN 24 HB3 0.01 0.05 0.07 -0.04 2.79 2.87 1pjvA17 ASN 24 HD21 0.01 0.02 0.09 -0.04 7.03 7.11 1pjvA17 ASN 24 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 1pjvA17 ASN 25 H 0.01 -0.08 -0.82 -0.55 8.53 7.09 1pjvA17 ASN 25 HA -0.00 0.17 0.60 -0.75 4.76 4.78 1pjvA17 ASN 25 HB2 -0.00 0.01 0.17 -0.04 2.88 3.02 1pjvA17 ASN 25 HB3 0.00 0.08 -0.15 -0.04 2.79 2.69 1pjvA17 ASN 25 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.01 1pjvA17 ASN 25 HD22 0.00 -0.01 -0.09 -0.04 7.74 7.60 1pjvA17 ALA 26 H -0.00 0.48 -0.11 -0.55 8.40 8.22 1pjvA17 ALA 26 HA -0.02 0.06 0.43 -0.75 4.34 4.06 1pjvA17 ALA 26 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.32 1pjvA17 CYS 27 H -0.04 0.21 0.12 -0.55 8.50 8.25 1pjvA17 CYS 27 HA -0.04 0.07 1.06 -0.75 4.58 4.92 1pjvA17 CYS 27 HB2 -0.04 -0.03 0.05 -0.04 2.97 2.91 1pjvA17 CYS 27 HB3 -0.08 0.05 0.08 -0.04 2.97 2.98 1pjvA17 LYS 28 H -0.09 0.62 0.39 -0.55 8.42 8.79 1pjvA17 LYS 28 HA -0.17 0.19 0.99 -0.75 4.32 4.58 1pjvA17 LYS 28 HB2 -0.09 -0.01 0.06 -0.04 1.87 1.79 1pjvA17 LYS 28 HB3 -0.28 0.01 -0.05 -0.04 1.79 1.43 1pjvA17 LYS 28 HG2 -0.09 0.08 0.01 -0.04 1.46 1.42 1pjvA17 LYS 28 HG3 -0.05 -0.02 -0.07 -0.04 1.46 1.28 1pjvA17 LYS 28 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 1pjvA17 LYS 28 HD3 -0.16 0.07 0.00 -0.04 1.68 1.55 1pjvA17 LYS 28 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1pjvA17 LYS 28 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1pjvA17 CYS 29 H -0.30 0.23 0.20 -0.55 8.50 8.08 1pjvA17 CYS 29 HA -0.34 0.02 1.19 -0.75 4.58 4.70 1pjvA17 CYS 29 HB2 -0.32 0.06 -0.02 -0.04 2.97 2.66 1pjvA17 CYS 29 HB3 -0.27 -0.01 0.02 -0.04 2.97 2.67 1pjvA17 TYR 30 H 0.12 0.56 0.05 -0.55 8.29 8.47 1pjvA17 TYR 30 HA 0.20 0.26 1.00 -0.75 4.56 5.26 1pjvA17 TYR 30 HB2 0.10 -0.09 0.04 -0.04 3.06 3.06 1pjvA17 TYR 30 HB3 0.07 0.10 0.05 -0.04 2.98 3.17 1pjvA17 TYR 30 HD2 0.07 -0.02 -0.14 -0.04 7.15 7.01 1pjvA17 TYR 30 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.75 1pjvA17 PRO 31 HA -0.11 0.02 0.66 -0.51 4.44 4.51 1pjvA17 PRO 31 HB2 -0.14 0.07 0.09 -0.04 2.28 2.27 1pjvA17 PRO 31 HB3 -0.61 0.16 0.17 -0.04 2.02 1.70 1pjvA17 PRO 31 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 1pjvA17 PRO 31 HG3 -0.14 0.07 0.08 -0.04 2.03 2.00 1pjvA17 PRO 31 HD2 0.15 0.07 0.23 -0.04 3.68 4.09 1pjvA17 PRO 31 HD3 0.08 0.22 0.23 -0.04 3.65 4.15 1pjvA17 TYR 32 H 0.09 0.23 0.04 -0.55 8.29 8.10 1pjvA17 TYR 32 HA 0.00 0.13 0.30 -0.75 4.56 4.24 1pjvA17 TYR 32 HB2 -0.02 0.04 0.03 -0.04 3.06 3.07 1pjvA17 TYR 32 HB3 -0.02 0.02 0.05 -0.04 2.98 3.00 1pjvA17 TYR 32 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 1pjvA17 TYR 32 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80