============================================================================= 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 -4.408 -4.421 -0.899 -99.200 -91.000 TYR 17 0.840 8.351 2.783 0.385 -99.200 -91.000 TYR 30 0.840 4.778 -5.642 0.688 -99.200 -91.000 TYR 32 0.840 11.159 -1.190 -9.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA1 ALA 1 HA 0.00 -0.07 0.17 -0.75 4.34 3.69 1pjvA1 ALA 1 HB3 0.00 -0.01 0.02 -0.04 1.41 1.39 1pjvA1 VAL 2 H 0.01 0.09 0.08 -0.55 8.24 7.87 1pjvA1 VAL 2 HA 0.00 0.25 0.89 -0.75 4.13 4.52 1pjvA1 VAL 2 HB 0.01 0.01 -0.09 -0.04 2.12 2.01 1pjvA1 VAL 2 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 1pjvA1 VAL 2 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 1pjvA1 CYS 3 H 0.01 0.15 0.09 -0.55 8.50 8.20 1pjvA1 CYS 3 HA -0.00 0.07 0.43 -0.75 4.58 4.33 1pjvA1 CYS 3 HB2 -0.00 0.09 0.01 -0.04 2.97 3.02 1pjvA1 CYS 3 HB3 0.02 -0.02 0.07 -0.04 2.97 3.00 1pjvA1 VAL 4 H 0.00 0.21 0.18 -0.55 8.24 8.09 1pjvA1 VAL 4 HA 0.05 0.19 0.85 -0.75 4.13 4.46 1pjvA1 VAL 4 HB 0.02 -0.09 0.19 -0.04 2.12 2.19 1pjvA1 VAL 4 HG13 0.04 -0.03 0.04 -0.04 0.97 0.98 1pjvA1 VAL 4 HG23 0.02 0.09 0.02 -0.04 0.95 1.03 1pjvA1 TYR 5 H 0.16 0.30 0.17 -0.55 8.29 8.37 1pjvA1 TYR 5 HA 0.01 0.09 0.36 -0.75 4.56 4.26 1pjvA1 TYR 5 HB2 0.00 0.08 0.17 -0.04 3.06 3.26 1pjvA1 TYR 5 HB3 0.00 0.03 0.06 -0.04 2.98 3.03 1pjvA1 TYR 5 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 1pjvA1 TYR 5 HE2 0.00 0.08 0.07 -0.04 6.85 6.96 1pjvA1 ARG 6 H 0.14 0.12 -0.06 -0.55 8.46 8.11 1pjvA1 ARG 6 HA 0.12 0.15 0.44 -0.75 4.34 4.29 1pjvA1 ARG 6 HB2 0.07 0.00 0.12 -0.04 1.90 2.05 1pjvA1 ARG 6 HB3 0.05 0.04 -0.02 -0.04 1.80 1.82 1pjvA1 ARG 6 HG2 0.05 0.01 0.09 -0.04 1.67 1.77 1pjvA1 ARG 6 HG3 0.04 0.04 0.04 -0.04 1.67 1.75 1pjvA1 ARG 6 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.12 1pjvA1 ARG 6 HD3 0.03 0.04 -0.01 -0.04 3.22 3.24 1pjvA1 THR 7 H 0.04 0.03 -0.34 -0.55 8.28 7.45 1pjvA1 THR 7 HA 0.02 0.14 0.50 -0.75 4.39 4.29 1pjvA1 THR 7 HB 0.00 0.05 0.09 -0.04 4.32 4.42 1pjvA1 THR 7 HG23 0.00 0.03 -0.01 -0.04 1.22 1.20 1pjvA1 CYS 8 H -0.02 0.59 -0.08 -0.55 8.50 8.45 1pjvA1 CYS 8 HA -0.05 0.08 0.41 -0.75 4.58 4.27 1pjvA1 CYS 8 HB2 -0.08 0.04 0.04 -0.04 2.97 2.93 1pjvA1 CYS 8 HB3 -0.18 0.02 -0.07 -0.04 2.97 2.69 1pjvA1 ASP 9 H -0.04 0.45 -0.31 -0.55 8.40 7.96 1pjvA1 ASP 9 HA -0.04 -0.05 0.47 -0.75 4.63 4.25 1pjvA1 ASP 9 HB2 0.05 0.10 0.15 -0.04 2.71 2.97 1pjvA1 ASP 9 HB3 0.08 -0.03 0.19 -0.04 2.70 2.90 1pjvA1 LYS 10 H 0.02 0.48 -0.14 -0.55 8.42 8.23 1pjvA1 LYS 10 HA 0.03 0.06 0.40 -0.75 4.32 4.06 1pjvA1 LYS 10 HB2 0.03 0.29 0.26 -0.04 1.87 2.40 1pjvA1 LYS 10 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 1pjvA1 LYS 10 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 1pjvA1 LYS 10 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 1pjvA1 LYS 10 HD2 0.02 0.01 -0.06 -0.04 1.69 1.63 1pjvA1 LYS 10 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 1pjvA1 LYS 10 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1pjvA1 LYS 10 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1pjvA1 ASP 11 H 0.01 0.51 -0.19 -0.55 8.40 8.18 1pjvA1 ASP 11 HA 0.02 0.04 0.31 -0.75 4.63 4.25 1pjvA1 ASP 11 HB2 -0.00 0.27 0.16 -0.04 2.71 3.10 1pjvA1 ASP 11 HB3 -0.01 0.00 -0.00 -0.04 2.70 2.65 1pjvA1 CYS 12 H -0.01 0.48 -0.31 -0.55 8.50 8.11 1pjvA1 CYS 12 HA 0.02 0.02 0.27 -0.75 4.58 4.13 1pjvA1 CYS 12 HB2 -0.07 0.11 0.04 -0.04 2.97 3.01 1pjvA1 CYS 12 HB3 -0.00 0.02 -0.02 -0.04 2.97 2.93 1pjvA1 LYS 13 H 0.04 0.56 -0.33 -0.55 8.42 8.14 1pjvA1 LYS 13 HA 0.10 0.18 0.19 -0.75 4.32 4.03 1pjvA1 LYS 13 HB2 0.05 0.17 0.20 -0.04 1.87 2.24 1pjvA1 LYS 13 HB3 0.05 -0.04 -0.01 -0.04 1.79 1.75 1pjvA1 LYS 13 HG2 0.05 -0.10 0.06 -0.04 1.46 1.43 1pjvA1 LYS 13 HG3 0.06 0.26 0.06 -0.04 1.46 1.81 1pjvA1 LYS 13 HD2 0.05 -0.01 0.14 -0.04 1.69 1.82 1pjvA1 LYS 13 HD3 0.04 -0.06 -0.04 -0.04 1.68 1.59 1pjvA1 LYS 13 HE2 0.03 -0.09 0.02 -0.04 2.99 2.91 1pjvA1 LYS 13 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1pjvA1 ARG 14 H 0.05 0.52 -0.30 -0.55 8.46 8.18 1pjvA1 ARG 14 HA 0.05 0.09 0.72 -0.75 4.34 4.44 1pjvA1 ARG 14 HB2 0.04 0.14 0.11 -0.04 1.90 2.15 1pjvA1 ARG 14 HB3 0.03 -0.06 0.14 -0.04 1.80 1.87 1pjvA1 ARG 14 HG2 0.03 0.00 0.06 -0.04 1.67 1.72 1pjvA1 ARG 14 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 1pjvA1 ARG 14 HD2 0.02 -0.00 0.04 -0.04 3.22 3.24 1pjvA1 ARG 14 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 1pjvA1 ARG 15 H 0.12 0.39 -0.64 -0.55 8.46 7.77 1pjvA1 ARG 15 HA 0.08 0.13 0.80 -0.75 4.34 4.61 1pjvA1 ARG 15 HB2 0.10 0.19 -0.05 -0.04 1.90 2.10 1pjvA1 ARG 15 HB3 0.31 -0.03 0.08 -0.04 1.80 2.12 1pjvA1 ARG 15 HG2 0.24 -0.04 0.07 -0.04 1.67 1.89 1pjvA1 ARG 15 HG3 0.10 0.01 0.07 -0.04 1.67 1.81 1pjvA1 ARG 15 HD2 0.04 0.01 -0.15 -0.04 3.22 3.08 1pjvA1 ARG 15 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.10 1pjvA1 GLY 16 H 0.05 0.19 -0.46 -0.55 8.43 7.67 1pjvA1 GLY 16 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 1pjvA1 GLY 16 HA3 -0.16 0.05 0.48 -0.51 4.01 3.88 1pjvA1 TYR 17 H 0.15 0.28 -0.11 -0.55 8.29 8.07 1pjvA1 TYR 17 HA 0.07 0.02 0.86 -0.75 4.56 4.75 1pjvA1 TYR 17 HB2 0.03 0.21 -0.22 -0.04 3.06 3.03 1pjvA1 TYR 17 HB3 0.04 -0.08 -0.32 -0.04 2.98 2.58 1pjvA1 TYR 17 HD2 0.01 -0.03 -0.26 -0.04 7.15 6.83 1pjvA1 TYR 17 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.78 1pjvA1 ARG 18 H 0.22 0.29 0.37 -0.55 8.46 8.79 1pjvA1 ARG 18 HA 0.05 0.05 0.53 -0.75 4.34 4.22 1pjvA1 ARG 18 HB2 0.04 0.10 -0.32 -0.04 1.90 1.67 1pjvA1 ARG 18 HB3 -0.01 -0.01 -0.06 -0.04 1.80 1.69 1pjvA1 ARG 18 HG2 -0.39 -0.04 -0.02 -0.04 1.67 1.18 1pjvA1 ARG 18 HG3 -0.41 -0.05 -0.04 -0.04 1.67 1.12 1pjvA1 ARG 18 HD2 -0.11 0.03 -0.05 -0.04 3.22 3.06 1pjvA1 ARG 18 HD3 -0.30 -0.03 0.01 -0.04 3.22 2.86 1pjvA1 SER 19 H 0.16 0.54 0.20 -0.55 8.46 8.81 1pjvA1 SER 19 HA 0.07 0.09 0.29 -0.75 4.49 4.19 1pjvA1 SER 19 HB2 0.03 0.24 0.06 -0.04 3.95 4.24 1pjvA1 SER 19 HB3 0.02 -0.04 -0.18 -0.04 3.93 3.69 1pjvA1 GLY 20 H 0.03 0.18 0.17 -0.55 8.43 8.26 1pjvA1 GLY 20 HA2 0.18 0.28 1.00 -0.51 4.01 4.97 1pjvA1 GLY 20 HA3 -0.05 0.01 0.15 -0.51 4.01 3.61 1pjvA1 LYS 21 H 0.07 0.70 0.18 -0.55 8.42 8.82 1pjvA1 LYS 21 HA -0.50 0.09 0.81 -0.75 4.32 3.96 1pjvA1 LYS 21 HB2 0.30 0.04 0.05 -0.04 1.87 2.22 1pjvA1 LYS 21 HB3 0.17 -0.02 -0.02 -0.04 1.79 1.87 1pjvA1 LYS 21 HG2 0.12 0.05 -0.16 -0.04 1.46 1.43 1pjvA1 LYS 21 HG3 0.07 -0.03 -0.58 -0.04 1.46 0.87 1pjvA1 LYS 21 HD2 -0.52 0.03 -0.11 -0.04 1.69 1.05 1pjvA1 LYS 21 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1pjvA1 LYS 21 HE2 -0.38 0.02 -0.15 -0.04 2.99 2.44 1pjvA1 LYS 21 HE3 -0.36 0.00 -0.08 -0.04 2.99 2.50 1pjvA1 CYS 22 H -0.31 0.17 0.07 -0.55 8.50 7.89 1pjvA1 CYS 22 HA -0.05 0.25 0.85 -0.75 4.58 4.88 1pjvA1 CYS 22 HB2 -0.16 -0.03 -0.16 -0.04 2.97 2.59 1pjvA1 CYS 22 HB3 0.07 0.00 0.06 -0.04 2.97 3.06 1pjvA1 ILE 23 H 0.02 0.83 0.26 -0.55 8.25 8.81 1pjvA1 ILE 23 HA 0.05 0.12 0.87 -0.75 4.18 4.46 1pjvA1 ILE 23 HB 0.05 0.08 0.01 -0.04 1.89 1.98 1pjvA1 ILE 23 HG12 0.10 -0.14 -0.64 -0.04 1.49 0.77 1pjvA1 ILE 23 HG13 0.08 0.04 -0.12 -0.04 1.21 1.17 1pjvA1 ILE 23 HG23 0.04 -0.03 0.02 -0.04 0.93 0.92 1pjvA1 ILE 23 HD13 0.11 0.03 0.02 -0.04 0.88 0.99 1pjvA1 ASN 24 H 0.03 0.18 0.15 -0.55 8.53 8.34 1pjvA1 ASN 24 HA 0.01 0.05 0.33 -0.75 4.76 4.40 1pjvA1 ASN 24 HB2 0.01 0.16 -0.27 -0.04 2.88 2.74 1pjvA1 ASN 24 HB3 0.01 0.04 0.23 -0.04 2.79 3.02 1pjvA1 ASN 24 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1pjvA1 ASN 24 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 1pjvA1 ASN 25 H 0.02 0.00 -0.37 -0.55 8.53 7.63 1pjvA1 ASN 25 HA 0.01 -0.05 0.18 -0.75 4.76 4.15 1pjvA1 ASN 25 HB2 0.00 0.07 -0.48 -0.04 2.88 2.44 1pjvA1 ASN 25 HB3 -0.00 0.04 0.26 -0.04 2.79 3.05 1pjvA1 ASN 25 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1pjvA1 ASN 25 HD22 0.00 0.00 -0.01 -0.04 7.74 7.70 1pjvA1 ALA 26 H -0.00 0.23 -0.48 -0.55 8.40 7.61 1pjvA1 ALA 26 HA -0.03 0.09 0.75 -0.75 4.34 4.40 1pjvA1 ALA 26 HB3 -0.02 0.05 -0.06 -0.04 1.41 1.34 1pjvA1 CYS 27 H -0.05 0.19 0.06 -0.55 8.50 8.14 1pjvA1 CYS 27 HA -0.08 0.22 0.87 -0.75 4.58 4.85 1pjvA1 CYS 27 HB2 -0.07 -0.07 -0.01 -0.04 2.97 2.78 1pjvA1 CYS 27 HB3 -0.09 0.04 0.08 -0.04 2.97 2.95 1pjvA1 LYS 28 H -0.07 0.70 0.42 -0.55 8.42 8.92 1pjvA1 LYS 28 HA -0.21 0.10 0.87 -0.75 4.32 4.33 1pjvA1 LYS 28 HB2 -0.09 0.01 0.10 -0.04 1.87 1.84 1pjvA1 LYS 28 HB3 -0.34 0.01 0.09 -0.04 1.79 1.50 1pjvA1 LYS 28 HG2 -0.30 0.07 0.08 -0.04 1.46 1.27 1pjvA1 LYS 28 HG3 -0.14 -0.03 0.00 -0.04 1.46 1.25 1pjvA1 LYS 28 HD2 -0.12 -0.02 -0.00 -0.04 1.69 1.51 1pjvA1 LYS 28 HD3 -0.16 0.02 0.01 -0.04 1.68 1.50 1pjvA1 LYS 28 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.87 1pjvA1 LYS 28 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1pjvA1 CYS 29 H -0.34 0.13 0.18 -0.55 8.50 7.92 1pjvA1 CYS 29 HA -0.22 0.04 0.62 -0.75 4.58 4.27 1pjvA1 CYS 29 HB2 -0.52 -0.01 0.11 -0.04 2.97 2.52 1pjvA1 CYS 29 HB3 -0.82 0.04 -0.06 -0.04 2.97 2.09 1pjvA1 TYR 30 H 0.02 0.33 0.20 -0.55 8.29 8.29 1pjvA1 TYR 30 HA 0.03 0.17 0.86 -0.75 4.56 4.87 1pjvA1 TYR 30 HB2 0.00 -0.01 0.17 -0.04 3.06 3.19 1pjvA1 TYR 30 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1pjvA1 TYR 30 HD2 -0.02 0.03 -0.08 -0.04 7.15 7.03 1pjvA1 TYR 30 HE2 -0.03 -0.08 -0.02 -0.04 6.85 6.68 1pjvA1 PRO 31 HA 0.27 -0.08 0.60 -0.51 4.44 4.73 1pjvA1 PRO 31 HB2 0.09 0.12 0.08 -0.04 2.28 2.53 1pjvA1 PRO 31 HB3 0.10 0.09 0.16 -0.04 2.02 2.33 1pjvA1 PRO 31 HG2 0.13 0.08 0.02 -0.04 2.03 2.22 1pjvA1 PRO 31 HG3 0.18 0.04 0.06 -0.04 2.03 2.26 1pjvA1 PRO 31 HD2 0.14 0.12 0.21 -0.04 3.68 4.11 1pjvA1 PRO 31 HD3 0.24 0.12 0.02 -0.04 3.65 3.99 1pjvA1 TYR 32 H 0.17 0.16 0.08 -0.55 8.29 8.16 1pjvA1 TYR 32 HA 0.05 0.12 0.23 -0.75 4.56 4.20 1pjvA1 TYR 32 HB2 -0.00 0.04 0.06 -0.04 3.06 3.12 1pjvA1 TYR 32 HB3 0.00 0.01 0.06 -0.04 2.98 3.02 1pjvA1 TYR 32 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1pjvA1 TYR 32 HE2 0.01 0.00 0.00 -0.04 6.85 6.83