============================================================================= 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 -4.012 -4.281 -1.626 -99.200 -91.000 TYR 17 0.840 7.307 2.839 0.081 -99.200 -91.000 TYR 30 0.840 4.858 -5.888 -0.175 -99.200 -91.000 TYR 32 0.840 9.505 -4.442 -7.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA4 ALA 1 HA 0.00 -0.05 0.15 -0.75 4.34 3.68 1pjvA4 ALA 1 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 1pjvA4 VAL 2 H 0.00 0.08 0.08 -0.55 8.24 7.85 1pjvA4 VAL 2 HA -0.00 0.24 0.90 -0.75 4.13 4.52 1pjvA4 VAL 2 HB 0.01 0.05 -0.06 -0.04 2.12 2.07 1pjvA4 VAL 2 HG13 0.01 0.00 0.09 -0.04 0.97 1.02 1pjvA4 VAL 2 HG23 0.00 0.01 -0.14 -0.04 0.95 0.79 1pjvA4 CYS 3 H 0.00 0.16 0.10 -0.55 8.50 8.21 1pjvA4 CYS 3 HA -0.01 0.04 0.39 -0.75 4.58 4.24 1pjvA4 CYS 3 HB2 -0.01 0.06 0.05 -0.04 2.97 3.02 1pjvA4 CYS 3 HB3 0.00 0.03 0.07 -0.04 2.97 3.03 1pjvA4 VAL 4 H -0.01 0.18 0.18 -0.55 8.24 8.05 1pjvA4 VAL 4 HA 0.05 0.22 0.97 -0.75 4.13 4.61 1pjvA4 VAL 4 HB 0.01 -0.10 0.19 -0.04 2.12 2.18 1pjvA4 VAL 4 HG13 0.04 -0.05 0.02 -0.04 0.97 0.93 1pjvA4 VAL 4 HG23 0.01 0.08 -0.07 -0.04 0.95 0.93 1pjvA4 TYR 5 H 0.15 0.30 0.15 -0.55 8.29 8.34 1pjvA4 TYR 5 HA -0.01 0.09 0.37 -0.75 4.56 4.25 1pjvA4 TYR 5 HB2 0.00 0.07 0.15 -0.04 3.06 3.25 1pjvA4 TYR 5 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 1pjvA4 TYR 5 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.04 1pjvA4 TYR 5 HE2 0.04 -0.01 0.09 -0.04 6.85 6.93 1pjvA4 ARG 6 H 0.14 0.11 -0.12 -0.55 8.46 8.03 1pjvA4 ARG 6 HA 0.13 0.16 0.47 -0.75 4.34 4.34 1pjvA4 ARG 6 HB2 0.07 -0.01 0.10 -0.04 1.90 2.03 1pjvA4 ARG 6 HB3 0.04 0.04 -0.03 -0.04 1.80 1.82 1pjvA4 ARG 6 HG2 0.06 0.01 0.08 -0.04 1.67 1.78 1pjvA4 ARG 6 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 1pjvA4 ARG 6 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.13 1pjvA4 ARG 6 HD3 0.03 0.03 -0.02 -0.04 3.22 3.21 1pjvA4 THR 7 H 0.03 0.03 -0.30 -0.55 8.28 7.49 1pjvA4 THR 7 HA -0.00 0.14 0.50 -0.75 4.39 4.27 1pjvA4 THR 7 HB -0.01 0.03 0.12 -0.04 4.32 4.42 1pjvA4 THR 7 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.16 1pjvA4 CYS 8 H -0.04 0.63 -0.04 -0.55 8.50 8.50 1pjvA4 CYS 8 HA -0.09 0.09 0.40 -0.75 4.58 4.22 1pjvA4 CYS 8 HB2 -0.10 -0.01 0.04 -0.04 2.97 2.86 1pjvA4 CYS 8 HB3 -0.21 0.02 -0.05 -0.04 2.97 2.69 1pjvA4 ASP 9 H -0.08 0.38 -0.34 -0.55 8.40 7.81 1pjvA4 ASP 9 HA -0.11 0.04 0.33 -0.75 4.63 4.14 1pjvA4 ASP 9 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 1pjvA4 ASP 9 HB3 0.07 -0.03 0.17 -0.04 2.70 2.87 1pjvA4 LYS 10 H -0.00 0.47 -0.20 -0.55 8.42 8.14 1pjvA4 LYS 10 HA 0.01 0.05 0.38 -0.75 4.32 4.01 1pjvA4 LYS 10 HB2 0.01 0.28 0.24 -0.04 1.87 2.36 1pjvA4 LYS 10 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 1pjvA4 LYS 10 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1pjvA4 LYS 10 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1pjvA4 LYS 10 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 1pjvA4 LYS 10 HD3 0.03 0.04 0.05 -0.04 1.68 1.75 1pjvA4 LYS 10 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 1pjvA4 LYS 10 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1pjvA4 ASP 11 H -0.04 0.50 -0.24 -0.55 8.40 8.08 1pjvA4 ASP 11 HA -0.02 0.03 0.34 -0.75 4.63 4.22 1pjvA4 ASP 11 HB2 -0.05 0.28 0.16 -0.04 2.71 3.06 1pjvA4 ASP 11 HB3 -0.08 0.03 -0.05 -0.04 2.70 2.55 1pjvA4 CYS 12 H -0.10 0.39 -0.49 -0.55 8.50 7.76 1pjvA4 CYS 12 HA -0.31 0.03 0.33 -0.75 4.58 3.88 1pjvA4 CYS 12 HB2 -0.24 0.14 0.05 -0.04 2.97 2.88 1pjvA4 CYS 12 HB3 -0.12 0.07 0.04 -0.04 2.97 2.93 1pjvA4 LYS 13 H -0.01 0.73 -0.08 -0.55 8.42 8.50 1pjvA4 LYS 13 HA 0.11 0.05 0.26 -0.75 4.32 3.98 1pjvA4 LYS 13 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 1pjvA4 LYS 13 HB3 0.05 0.02 -0.00 -0.04 1.79 1.82 1pjvA4 LYS 13 HG2 0.01 0.13 0.28 -0.04 1.46 1.84 1pjvA4 LYS 13 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 1pjvA4 LYS 13 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.56 1pjvA4 LYS 13 HD3 0.03 -0.10 -0.01 -0.04 1.68 1.55 1pjvA4 LYS 13 HE2 0.03 0.04 -0.03 -0.04 2.99 2.98 1pjvA4 LYS 13 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1pjvA4 ARG 14 H 0.02 0.47 -0.47 -0.55 8.46 7.93 1pjvA4 ARG 14 HA 0.03 0.03 0.51 -0.75 4.34 4.16 1pjvA4 ARG 14 HB2 0.01 0.26 0.13 -0.04 1.90 2.25 1pjvA4 ARG 14 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1pjvA4 ARG 14 HG2 0.01 -0.04 0.07 -0.04 1.67 1.67 1pjvA4 ARG 14 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1pjvA4 ARG 14 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.11 1pjvA4 ARG 14 HD3 0.00 0.03 -0.09 -0.04 3.22 3.12 1pjvA4 ARG 15 H 0.09 0.38 -0.54 -0.55 8.46 7.83 1pjvA4 ARG 15 HA 0.08 0.08 0.71 -0.75 4.34 4.46 1pjvA4 ARG 15 HB2 0.08 0.09 0.13 -0.04 1.90 2.16 1pjvA4 ARG 15 HB3 0.23 -0.10 0.17 -0.04 1.80 2.07 1pjvA4 ARG 15 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 1pjvA4 ARG 15 HG3 -0.04 -0.10 -0.05 -0.04 1.67 1.45 1pjvA4 ARG 15 HD2 0.05 -0.04 0.02 -0.04 3.22 3.21 1pjvA4 ARG 15 HD3 0.04 0.03 -0.01 -0.04 3.22 3.23 1pjvA4 GLY 16 H 0.10 0.23 -0.64 -0.55 8.43 7.57 1pjvA4 GLY 16 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 1pjvA4 GLY 16 HA3 -0.07 0.02 0.54 -0.51 4.01 3.99 1pjvA4 TYR 17 H 0.16 0.26 0.12 -0.55 8.29 8.28 1pjvA4 TYR 17 HA -0.02 0.11 0.84 -0.75 4.56 4.72 1pjvA4 TYR 17 HB2 -0.02 0.07 -0.56 -0.04 3.06 2.51 1pjvA4 TYR 17 HB3 -0.00 -0.16 -0.13 -0.04 2.98 2.65 1pjvA4 TYR 17 HD2 -0.03 -0.09 -0.52 -0.04 7.15 6.48 1pjvA4 TYR 17 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.74 1pjvA4 ARG 18 H 0.21 0.20 0.19 -0.55 8.46 8.51 1pjvA4 ARG 18 HA 0.03 0.15 1.02 -0.75 4.34 4.79 1pjvA4 ARG 18 HB2 0.12 0.21 0.20 -0.04 1.90 2.39 1pjvA4 ARG 18 HB3 0.29 -0.18 0.00 -0.04 1.80 1.87 1pjvA4 ARG 18 HG2 -0.34 -0.01 -0.02 -0.04 1.67 1.25 1pjvA4 ARG 18 HG3 -1.60 0.20 0.09 -0.04 1.67 0.31 1pjvA4 ARG 18 HD2 -0.35 -0.09 0.04 -0.04 3.22 2.78 1pjvA4 ARG 18 HD3 -0.02 -0.08 0.12 -0.04 3.22 3.19 1pjvA4 SER 19 H 0.29 0.46 0.33 -0.55 8.46 8.99 1pjvA4 SER 19 HA 0.17 0.19 0.70 -0.75 4.49 4.80 1pjvA4 SER 19 HB2 0.41 -0.02 -0.02 -0.04 3.95 4.28 1pjvA4 SER 19 HB3 0.28 -0.09 0.17 -0.04 3.93 4.25 1pjvA4 GLY 20 H 0.23 0.27 0.18 -0.55 8.43 8.57 1pjvA4 GLY 20 HA2 -0.54 -0.03 0.31 -0.51 4.01 3.25 1pjvA4 GLY 20 HA3 -0.23 0.15 0.40 -0.51 4.01 3.82 1pjvA4 LYS 21 H -0.25 0.53 0.12 -0.55 8.42 8.26 1pjvA4 LYS 21 HA -0.24 0.12 0.84 -0.75 4.32 4.29 1pjvA4 LYS 21 HB2 0.27 -0.03 -0.08 -0.04 1.87 2.00 1pjvA4 LYS 21 HB3 0.13 0.01 -0.13 -0.04 1.79 1.77 1pjvA4 LYS 21 HG2 0.48 0.07 0.11 -0.04 1.46 2.08 1pjvA4 LYS 21 HG3 0.31 -0.00 -0.15 -0.04 1.46 1.58 1pjvA4 LYS 21 HD2 0.16 -0.02 -0.07 -0.04 1.69 1.72 1pjvA4 LYS 21 HD3 0.24 0.00 -0.00 -0.04 1.68 1.88 1pjvA4 LYS 21 HE2 0.09 0.00 -0.02 -0.04 2.99 3.01 1pjvA4 LYS 21 HE3 0.14 0.02 -0.02 -0.04 2.99 3.08 1pjvA4 CYS 22 H -0.09 0.16 0.10 -0.55 8.50 8.13 1pjvA4 CYS 22 HA -0.09 0.05 0.79 -0.75 4.58 4.58 1pjvA4 CYS 22 HB2 -0.12 -0.03 -0.09 -0.04 2.97 2.69 1pjvA4 CYS 22 HB3 0.06 -0.02 0.09 -0.04 2.97 3.06 1pjvA4 ILE 23 H -0.03 0.59 0.25 -0.55 8.25 8.52 1pjvA4 ILE 23 HA 0.03 0.12 0.63 -0.75 4.18 4.21 1pjvA4 ILE 23 HB -0.00 -0.06 0.17 -0.04 1.89 1.96 1pjvA4 ILE 23 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 1pjvA4 ILE 23 HG13 -0.00 0.05 0.19 -0.04 1.21 1.41 1pjvA4 ILE 23 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 1pjvA4 ILE 23 HD13 0.00 -0.03 0.00 -0.04 0.88 0.82 1pjvA4 ASN 24 H 0.02 0.17 0.15 -0.55 8.53 8.33 1pjvA4 ASN 24 HA 0.01 0.08 0.32 -0.75 4.76 4.42 1pjvA4 ASN 24 HB2 0.01 0.05 0.06 -0.04 2.88 2.96 1pjvA4 ASN 24 HB3 0.01 0.02 0.15 -0.04 2.79 2.93 1pjvA4 ASN 24 HD21 0.01 0.02 0.06 -0.04 7.03 7.08 1pjvA4 ASN 24 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1pjvA4 ASN 25 H 0.00 -0.08 -0.79 -0.55 8.53 7.12 1pjvA4 ASN 25 HA -0.01 0.16 0.57 -0.75 4.76 4.73 1pjvA4 ASN 25 HB2 -0.00 -0.07 -0.28 -0.04 2.88 2.49 1pjvA4 ASN 25 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.85 1pjvA4 ASN 25 HD21 -0.00 0.12 -0.00 -0.04 7.03 7.11 1pjvA4 ASN 25 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1pjvA4 ALA 26 H -0.01 0.48 -0.09 -0.55 8.40 8.23 1pjvA4 ALA 26 HA -0.03 0.07 0.43 -0.75 4.34 4.06 1pjvA4 ALA 26 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 1pjvA4 CYS 27 H -0.06 0.21 0.10 -0.55 8.50 8.20 1pjvA4 CYS 27 HA -0.10 0.02 0.97 -0.75 4.58 4.72 1pjvA4 CYS 27 HB2 -0.09 -0.05 0.09 -0.04 2.97 2.88 1pjvA4 CYS 27 HB3 -0.13 0.06 0.13 -0.04 2.97 2.99 1pjvA4 LYS 28 H -0.12 0.58 0.46 -0.55 8.42 8.79 1pjvA4 LYS 28 HA -0.17 0.13 0.65 -0.75 4.32 4.18 1pjvA4 LYS 28 HB2 -0.07 0.04 0.19 -0.04 1.87 1.98 1pjvA4 LYS 28 HB3 -0.29 0.02 0.02 -0.04 1.79 1.50 1pjvA4 LYS 28 HG2 -0.05 -0.01 -0.05 -0.04 1.46 1.32 1pjvA4 LYS 28 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1pjvA4 LYS 28 HD2 0.00 0.04 0.06 -0.04 1.69 1.75 1pjvA4 LYS 28 HD3 -0.09 -0.04 0.15 -0.04 1.68 1.65 1pjvA4 LYS 28 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1pjvA4 LYS 28 HE3 0.04 -0.01 0.02 -0.04 2.99 2.99 1pjvA4 CYS 29 H -0.32 0.21 0.24 -0.55 8.50 8.08 1pjvA4 CYS 29 HA -0.54 0.14 1.02 -0.75 4.58 4.44 1pjvA4 CYS 29 HB2 -0.31 -0.02 0.01 -0.04 2.97 2.60 1pjvA4 CYS 29 HB3 -0.25 0.02 -0.00 -0.04 2.97 2.69 1pjvA4 TYR 30 H -0.01 0.77 0.20 -0.55 8.29 8.70 1pjvA4 TYR 30 HA 0.15 0.19 0.83 -0.75 4.56 4.97 1pjvA4 TYR 30 HB2 0.17 -0.07 0.04 -0.04 3.06 3.16 1pjvA4 TYR 30 HB3 0.13 0.02 -0.02 -0.04 2.98 3.07 1pjvA4 TYR 30 HD2 0.07 -0.03 -0.29 -0.04 7.15 6.86 1pjvA4 TYR 30 HE2 0.04 0.00 -0.24 -0.04 6.85 6.61 1pjvA4 PRO 31 HA -0.02 -0.02 0.57 -0.51 4.44 4.47 1pjvA4 PRO 31 HB2 -0.12 0.03 0.04 -0.04 2.28 2.19 1pjvA4 PRO 31 HB3 -0.42 0.21 0.17 -0.04 2.02 1.94 1pjvA4 PRO 31 HG2 0.04 -0.12 0.15 -0.04 2.03 2.07 1pjvA4 PRO 31 HG3 -0.05 0.10 0.09 -0.04 2.03 2.14 1pjvA4 PRO 31 HD2 0.19 0.11 0.20 -0.04 3.68 4.14 1pjvA4 PRO 31 HD3 0.23 0.16 0.01 -0.04 3.65 4.02 1pjvA4 TYR 32 H 0.14 0.08 -0.04 -0.55 8.29 7.92 1pjvA4 TYR 32 HA 0.02 0.04 0.15 -0.75 4.56 4.01 1pjvA4 TYR 32 HB2 0.03 0.00 -0.01 -0.04 3.06 3.04 1pjvA4 TYR 32 HB3 0.07 -0.07 -0.30 -0.04 2.98 2.64 1pjvA4 TYR 32 HD2 0.05 -0.02 -0.10 -0.04 7.15 7.03 1pjvA4 TYR 32 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80