============================================================================= 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 -4.238 -4.080 -2.128 -99.200 -91.000 TYR 17 0.840 7.645 2.529 0.432 -99.200 -91.000 TYR 30 0.840 6.219 -5.857 1.032 -99.200 -91.000 TYR 32 0.840 8.824 -1.272 -9.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA12 ALA 1 HA -0.00 -0.06 0.15 -0.75 4.34 3.67 1pjvA12 ALA 1 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.39 1pjvA12 VAL 2 H -0.00 0.04 0.07 -0.55 8.24 7.79 1pjvA12 VAL 2 HA -0.01 0.19 0.71 -0.75 4.13 4.27 1pjvA12 VAL 2 HB 0.00 0.02 -0.09 -0.04 2.12 2.01 1pjvA12 VAL 2 HG13 0.00 0.00 0.08 -0.04 0.97 1.01 1pjvA12 VAL 2 HG23 0.00 0.01 -0.01 -0.04 0.95 0.90 1pjvA12 CYS 3 H -0.01 0.12 0.10 -0.55 8.50 8.17 1pjvA12 CYS 3 HA -0.03 0.11 0.49 -0.75 4.58 4.40 1pjvA12 CYS 3 HB2 -0.03 0.06 0.02 -0.04 2.97 2.98 1pjvA12 CYS 3 HB3 -0.01 -0.02 0.10 -0.04 2.97 3.00 1pjvA12 VAL 4 H -0.02 0.24 0.17 -0.55 8.24 8.07 1pjvA12 VAL 4 HA 0.03 0.18 0.85 -0.75 4.13 4.43 1pjvA12 VAL 4 HB -0.00 -0.08 0.15 -0.04 2.12 2.15 1pjvA12 VAL 4 HG13 0.03 -0.04 0.01 -0.04 0.97 0.92 1pjvA12 VAL 4 HG23 0.00 0.08 -0.04 -0.04 0.95 0.95 1pjvA12 TYR 5 H 0.13 0.27 0.17 -0.55 8.29 8.32 1pjvA12 TYR 5 HA -0.03 0.13 0.41 -0.75 4.56 4.31 1pjvA12 TYR 5 HB2 -0.02 0.06 0.14 -0.04 3.06 3.21 1pjvA12 TYR 5 HB3 -0.02 0.02 0.06 -0.04 2.98 3.00 1pjvA12 TYR 5 HD2 -0.02 -0.03 -0.05 -0.04 7.15 7.00 1pjvA12 TYR 5 HE2 -0.02 -0.02 0.07 -0.04 6.85 6.84 1pjvA12 ARG 6 H 0.12 0.11 -0.01 -0.55 8.46 8.13 1pjvA12 ARG 6 HA 0.10 0.16 0.45 -0.75 4.34 4.29 1pjvA12 ARG 6 HB2 0.05 -0.00 0.12 -0.04 1.90 2.03 1pjvA12 ARG 6 HB3 0.03 0.04 -0.02 -0.04 1.80 1.81 1pjvA12 ARG 6 HG2 0.03 0.01 0.06 -0.04 1.67 1.73 1pjvA12 ARG 6 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1pjvA12 ARG 6 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 1pjvA12 ARG 6 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1pjvA12 THR 7 H 0.02 0.01 -0.35 -0.55 8.28 7.41 1pjvA12 THR 7 HA 0.00 0.14 0.47 -0.75 4.39 4.25 1pjvA12 THR 7 HB -0.02 0.06 0.05 -0.04 4.32 4.37 1pjvA12 THR 7 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 1pjvA12 CYS 8 H -0.04 0.41 -0.19 -0.55 8.50 8.13 1pjvA12 CYS 8 HA -0.09 0.08 0.39 -0.75 4.58 4.21 1pjvA12 CYS 8 HB2 -0.12 0.02 0.06 -0.04 2.97 2.88 1pjvA12 CYS 8 HB3 -0.21 0.02 0.03 -0.04 2.97 2.77 1pjvA12 ASP 9 H -0.03 0.45 -0.30 -0.55 8.40 7.98 1pjvA12 ASP 9 HA -0.06 0.02 0.35 -0.75 4.63 4.19 1pjvA12 ASP 9 HB2 0.14 0.13 0.14 -0.04 2.71 3.08 1pjvA12 ASP 9 HB3 0.08 -0.02 0.13 -0.04 2.70 2.85 1pjvA12 LYS 10 H 0.01 0.48 -0.17 -0.55 8.42 8.19 1pjvA12 LYS 10 HA 0.02 0.05 0.39 -0.75 4.32 4.02 1pjvA12 LYS 10 HB2 0.01 0.29 0.24 -0.04 1.87 2.37 1pjvA12 LYS 10 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1pjvA12 LYS 10 HG2 0.02 -0.01 0.05 -0.04 1.46 1.49 1pjvA12 LYS 10 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1pjvA12 LYS 10 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1pjvA12 LYS 10 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1pjvA12 LYS 10 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1pjvA12 LYS 10 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1pjvA12 ASP 11 H -0.02 0.52 -0.17 -0.55 8.40 8.18 1pjvA12 ASP 11 HA -0.00 0.02 0.33 -0.75 4.63 4.22 1pjvA12 ASP 11 HB2 -0.03 0.27 0.16 -0.04 2.71 3.07 1pjvA12 ASP 11 HB3 -0.06 0.02 -0.01 -0.04 2.70 2.61 1pjvA12 CYS 12 H -0.07 0.49 -0.31 -0.55 8.50 8.07 1pjvA12 CYS 12 HA -0.11 0.05 0.31 -0.75 4.58 4.07 1pjvA12 CYS 12 HB2 -0.21 0.07 0.02 -0.04 2.97 2.82 1pjvA12 CYS 12 HB3 -0.11 0.04 -0.08 -0.04 2.97 2.78 1pjvA12 LYS 13 H 0.01 0.59 -0.34 -0.55 8.42 8.13 1pjvA12 LYS 13 HA 0.10 0.06 0.25 -0.75 4.32 3.97 1pjvA12 LYS 13 HB2 0.03 0.15 0.23 -0.04 1.87 2.25 1pjvA12 LYS 13 HB3 0.05 -0.06 -0.01 -0.04 1.79 1.73 1pjvA12 LYS 13 HG2 0.06 -0.10 0.02 -0.04 1.46 1.40 1pjvA12 LYS 13 HG3 0.06 0.09 0.02 -0.04 1.46 1.59 1pjvA12 LYS 13 HD2 0.03 0.06 -0.03 -0.04 1.69 1.70 1pjvA12 LYS 13 HD3 0.03 -0.04 -0.29 -0.04 1.68 1.35 1pjvA12 LYS 13 HE2 0.04 -0.10 -0.00 -0.04 2.99 2.89 1pjvA12 LYS 13 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 1pjvA12 ARG 14 H 0.04 0.60 -0.18 -0.55 8.46 8.37 1pjvA12 ARG 14 HA 0.05 0.02 0.48 -0.75 4.34 4.14 1pjvA12 ARG 14 HB2 0.03 0.14 0.13 -0.04 1.90 2.15 1pjvA12 ARG 14 HB3 0.03 -0.01 0.01 -0.04 1.80 1.79 1pjvA12 ARG 14 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1pjvA12 ARG 14 HG3 0.02 -0.05 0.03 -0.04 1.67 1.63 1pjvA12 ARG 14 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 1pjvA12 ARG 14 HD3 0.03 0.04 0.20 -0.04 3.22 3.44 1pjvA12 ARG 15 H 0.11 0.28 -0.86 -0.55 8.46 7.45 1pjvA12 ARG 15 HA 0.10 0.08 0.65 -0.75 4.34 4.42 1pjvA12 ARG 15 HB2 0.11 0.06 0.14 -0.04 1.90 2.17 1pjvA12 ARG 15 HB3 0.37 -0.06 0.12 -0.04 1.80 2.19 1pjvA12 ARG 15 HG2 0.04 0.04 -0.08 -0.04 1.67 1.63 1pjvA12 ARG 15 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 1pjvA12 ARG 15 HD2 0.12 0.03 0.08 -0.04 3.22 3.41 1pjvA12 ARG 15 HD3 0.06 0.00 -0.01 -0.04 3.22 3.23 1pjvA12 GLY 16 H 0.10 0.24 -0.57 -0.55 8.43 7.65 1pjvA12 GLY 16 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1pjvA12 GLY 16 HA3 -0.08 0.02 0.50 -0.51 4.01 3.94 1pjvA12 TYR 17 H 0.18 0.34 0.07 -0.55 8.29 8.33 1pjvA12 TYR 17 HA 0.03 0.08 0.75 -0.75 4.56 4.67 1pjvA12 TYR 17 HB2 -0.02 0.12 -0.45 -0.04 3.06 2.67 1pjvA12 TYR 17 HB3 -0.03 -0.15 -0.34 -0.04 2.98 2.41 1pjvA12 TYR 17 HD2 -0.00 -0.08 -0.51 -0.04 7.15 6.52 1pjvA12 TYR 17 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 1pjvA12 ARG 18 H 0.14 0.54 0.11 -0.55 8.46 8.71 1pjvA12 ARG 18 HA -0.08 0.17 0.95 -0.75 4.34 4.63 1pjvA12 ARG 18 HB2 -0.20 -0.21 -0.33 -0.04 1.90 1.13 1pjvA12 ARG 18 HB3 -0.11 0.06 0.08 -0.04 1.80 1.79 1pjvA12 ARG 18 HG2 -0.43 -0.01 -0.07 -0.04 1.67 1.12 1pjvA12 ARG 18 HG3 -1.50 -0.02 -0.03 -0.04 1.67 0.07 1pjvA12 ARG 18 HD2 -1.21 -0.09 -0.06 -0.04 3.22 1.83 1pjvA12 ARG 18 HD3 -0.31 0.11 -0.14 -0.04 3.22 2.85 1pjvA12 SER 19 H 0.01 0.59 0.37 -0.55 8.46 8.89 1pjvA12 SER 19 HA -0.02 0.08 0.47 -0.75 4.49 4.27 1pjvA12 SER 19 HB2 0.04 -0.01 -0.06 -0.04 3.95 3.87 1pjvA12 SER 19 HB3 0.07 -0.03 0.16 -0.04 3.93 4.08 1pjvA12 GLY 20 H -0.09 0.21 0.17 -0.55 8.43 8.17 1pjvA12 GLY 20 HA2 -0.31 0.14 0.72 -0.51 4.01 4.05 1pjvA12 GLY 20 HA3 -0.37 0.06 0.39 -0.51 4.01 3.58 1pjvA12 LYS 21 H -0.26 0.77 0.34 -0.55 8.42 8.72 1pjvA12 LYS 21 HA -0.39 0.09 0.69 -0.75 4.32 3.96 1pjvA12 LYS 21 HB2 0.00 0.03 -0.06 -0.04 1.87 1.79 1pjvA12 LYS 21 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.71 1pjvA12 LYS 21 HG2 0.25 0.03 0.16 -0.04 1.46 1.86 1pjvA12 LYS 21 HG3 0.13 0.02 -0.15 -0.04 1.46 1.42 1pjvA12 LYS 21 HD2 0.10 0.01 -0.03 -0.04 1.69 1.73 1pjvA12 LYS 21 HD3 0.08 0.00 -0.01 -0.04 1.68 1.72 1pjvA12 LYS 21 HE2 0.30 -0.05 0.06 -0.04 2.99 3.26 1pjvA12 LYS 21 HE3 0.20 0.02 0.02 -0.04 2.99 3.18 1pjvA12 CYS 22 H -0.10 0.17 0.10 -0.55 8.50 8.11 1pjvA12 CYS 22 HA -0.11 0.19 0.80 -0.75 4.58 4.71 1pjvA12 CYS 22 HB2 -0.11 -0.04 -0.02 -0.04 2.97 2.76 1pjvA12 CYS 22 HB3 -0.04 0.01 0.06 -0.04 2.97 2.97 1pjvA12 ILE 23 H -0.05 0.75 0.25 -0.55 8.25 8.65 1pjvA12 ILE 23 HA -0.01 0.11 0.93 -0.75 4.18 4.46 1pjvA12 ILE 23 HB -0.01 0.09 0.04 -0.04 1.89 1.97 1pjvA12 ILE 23 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 1pjvA12 ILE 23 HG13 0.00 0.08 -0.55 -0.04 1.21 0.70 1pjvA12 ILE 23 HG23 0.01 -0.03 0.01 -0.04 0.93 0.88 1pjvA12 ILE 23 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.67 1pjvA12 ASN 24 H -0.01 0.16 0.14 -0.55 8.53 8.27 1pjvA12 ASN 24 HA -0.01 0.03 0.35 -0.75 4.76 4.38 1pjvA12 ASN 24 HB2 -0.01 0.17 -0.12 -0.04 2.88 2.88 1pjvA12 ASN 24 HB3 -0.01 0.04 0.18 -0.04 2.79 2.96 1pjvA12 ASN 24 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1pjvA12 ASN 24 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1pjvA12 ASN 25 H -0.01 0.04 -0.18 -0.55 8.53 7.84 1pjvA12 ASN 25 HA -0.02 -0.04 0.18 -0.75 4.76 4.13 1pjvA12 ASN 25 HB2 -0.02 0.01 0.15 -0.04 2.88 2.99 1pjvA12 ASN 25 HB3 -0.01 -0.06 -0.04 -0.04 2.79 2.64 1pjvA12 ASN 25 HD21 -0.02 -0.06 0.14 -0.04 7.03 7.06 1pjvA12 ASN 25 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.65 1pjvA12 ALA 26 H -0.03 0.18 -0.86 -0.55 8.40 7.14 1pjvA12 ALA 26 HA -0.05 0.07 0.77 -0.75 4.34 4.39 1pjvA12 ALA 26 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1pjvA12 CYS 27 H -0.08 0.18 0.05 -0.55 8.50 8.11 1pjvA12 CYS 27 HA -0.14 0.11 0.73 -0.75 4.58 4.53 1pjvA12 CYS 27 HB2 -0.12 -0.05 0.02 -0.04 2.97 2.79 1pjvA12 CYS 27 HB3 -0.14 0.04 0.08 -0.04 2.97 2.91 1pjvA12 LYS 28 H -0.16 0.56 0.42 -0.55 8.42 8.69 1pjvA12 LYS 28 HA -0.20 0.17 0.97 -0.75 4.32 4.52 1pjvA12 LYS 28 HB2 -0.07 0.03 0.12 -0.04 1.87 1.90 1pjvA12 LYS 28 HB3 -0.11 -0.02 0.01 -0.04 1.79 1.64 1pjvA12 LYS 28 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1pjvA12 LYS 28 HG3 -0.07 0.05 0.06 -0.04 1.46 1.45 1pjvA12 LYS 28 HD2 -0.05 -0.02 -0.31 -0.04 1.69 1.26 1pjvA12 LYS 28 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1pjvA12 LYS 28 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1pjvA12 LYS 28 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 1pjvA12 CYS 29 H -0.36 0.25 0.16 -0.55 8.50 7.99 1pjvA12 CYS 29 HA -0.77 0.13 1.02 -0.75 4.58 4.21 1pjvA12 CYS 29 HB2 -0.26 0.04 -0.29 -0.04 2.97 2.42 1pjvA12 CYS 29 HB3 -0.32 -0.11 -0.36 -0.04 2.97 2.15 1pjvA12 TYR 30 H -0.27 0.79 0.37 -0.55 8.29 8.63 1pjvA12 TYR 30 HA 0.24 0.22 0.93 -0.75 4.56 5.19 1pjvA12 TYR 30 HB2 0.03 0.03 0.06 -0.04 3.06 3.14 1pjvA12 TYR 30 HB3 0.06 0.03 0.14 -0.04 2.98 3.16 1pjvA12 TYR 30 HD2 0.02 0.06 -0.05 -0.04 7.15 7.14 1pjvA12 TYR 30 HE2 -0.00 -0.03 -0.07 -0.04 6.85 6.71 1pjvA12 PRO 31 HA 0.07 -0.14 0.54 -0.51 4.44 4.41 1pjvA12 PRO 31 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 1pjvA12 PRO 31 HB3 -0.26 0.34 0.27 -0.04 2.02 2.33 1pjvA12 PRO 31 HG2 0.02 0.09 -0.01 -0.04 2.03 2.09 1pjvA12 PRO 31 HG3 -0.11 0.07 0.10 -0.04 2.03 2.06 1pjvA12 PRO 31 HD2 0.19 0.08 0.22 -0.04 3.68 4.13 1pjvA12 PRO 31 HD3 0.25 0.17 0.24 -0.04 3.65 4.27 1pjvA12 TYR 32 H 0.17 0.15 -0.05 -0.55 8.29 8.01 1pjvA12 TYR 32 HA 0.04 0.11 0.21 -0.75 4.56 4.16 1pjvA12 TYR 32 HB2 0.00 0.03 0.06 -0.04 3.06 3.11 1pjvA12 TYR 32 HB3 0.01 0.02 0.05 -0.04 2.98 3.01 1pjvA12 TYR 32 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1pjvA12 TYR 32 HE2 0.02 0.02 0.01 -0.04 6.85 6.86