============================================================================= 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 -5.032 -5.158 -1.941 -99.200 -91.000 TYR 17 0.840 8.135 3.275 0.372 -99.200 -91.000 TYR 30 0.840 4.797 -5.545 0.497 -99.200 -91.000 TYR 32 0.840 10.151 -1.095 -9.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA19 ALA 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.68 1pjvA19 ALA 1 HB3 0.00 -0.01 0.01 -0.04 1.41 1.36 1pjvA19 VAL 2 H 0.00 0.03 0.06 -0.55 8.24 7.78 1pjvA19 VAL 2 HA -0.00 0.20 0.67 -0.75 4.13 4.24 1pjvA19 VAL 2 HB 0.00 0.00 -0.10 -0.04 2.12 1.99 1pjvA19 VAL 2 HG13 0.00 0.01 0.08 -0.04 0.97 1.02 1pjvA19 VAL 2 HG23 0.00 0.01 -0.01 -0.04 0.95 0.92 1pjvA19 CYS 3 H -0.01 0.15 0.10 -0.55 8.50 8.20 1pjvA19 CYS 3 HA -0.02 0.09 0.51 -0.75 4.58 4.40 1pjvA19 CYS 3 HB2 -0.02 0.11 0.01 -0.04 2.97 3.04 1pjvA19 CYS 3 HB3 -0.02 -0.02 0.07 -0.04 2.97 2.97 1pjvA19 VAL 4 H -0.01 0.22 0.19 -0.55 8.24 8.09 1pjvA19 VAL 4 HA 0.03 0.26 0.93 -0.75 4.13 4.61 1pjvA19 VAL 4 HB 0.02 -0.11 0.06 -0.04 2.12 2.05 1pjvA19 VAL 4 HG13 0.05 -0.07 0.09 -0.04 0.97 1.00 1pjvA19 VAL 4 HG23 0.02 0.11 -0.21 -0.04 0.95 0.82 1pjvA19 TYR 5 H 0.15 0.25 0.18 -0.55 8.29 8.31 1pjvA19 TYR 5 HA -0.01 0.08 0.51 -0.75 4.56 4.39 1pjvA19 TYR 5 HB2 -0.00 0.06 0.18 -0.04 3.06 3.26 1pjvA19 TYR 5 HB3 0.00 0.04 0.09 -0.04 2.98 3.07 1pjvA19 TYR 5 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 1pjvA19 TYR 5 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 1pjvA19 ARG 6 H 0.14 0.13 0.04 -0.55 8.46 8.21 1pjvA19 ARG 6 HA 0.11 0.16 0.45 -0.75 4.34 4.30 1pjvA19 ARG 6 HB2 0.05 0.00 0.13 -0.04 1.90 2.04 1pjvA19 ARG 6 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 1pjvA19 ARG 6 HG2 0.02 0.05 -0.01 -0.04 1.67 1.70 1pjvA19 ARG 6 HG3 0.04 0.01 0.07 -0.04 1.67 1.74 1pjvA19 ARG 6 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1pjvA19 ARG 6 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1pjvA19 THR 7 H 0.05 -0.01 -0.34 -0.55 8.28 7.42 1pjvA19 THR 7 HA 0.02 0.15 0.44 -0.75 4.39 4.25 1pjvA19 THR 7 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 1pjvA19 THR 7 HG23 0.01 0.04 -0.03 -0.04 1.22 1.19 1pjvA19 CYS 8 H 0.00 0.30 -0.33 -0.55 8.50 7.93 1pjvA19 CYS 8 HA -0.04 0.10 0.39 -0.75 4.58 4.28 1pjvA19 CYS 8 HB2 -0.09 0.02 0.06 -0.04 2.97 2.92 1pjvA19 CYS 8 HB3 -0.13 0.02 0.14 -0.04 2.97 2.96 1pjvA19 ASP 9 H 0.03 0.60 -0.17 -0.55 8.40 8.31 1pjvA19 ASP 9 HA 0.00 -0.05 0.37 -0.75 4.63 4.19 1pjvA19 ASP 9 HB2 0.19 0.08 0.13 -0.04 2.71 3.07 1pjvA19 ASP 9 HB3 0.10 0.02 0.13 -0.04 2.70 2.91 1pjvA19 LYS 10 H 0.04 0.46 -0.26 -0.55 8.42 8.10 1pjvA19 LYS 10 HA 0.03 0.05 0.39 -0.75 4.32 4.04 1pjvA19 LYS 10 HB2 0.03 0.27 0.21 -0.04 1.87 2.33 1pjvA19 LYS 10 HB3 0.02 0.02 -0.05 -0.04 1.79 1.74 1pjvA19 LYS 10 HG2 0.02 0.00 0.01 -0.04 1.46 1.45 1pjvA19 LYS 10 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 1pjvA19 LYS 10 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1pjvA19 LYS 10 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1pjvA19 LYS 10 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1pjvA19 LYS 10 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1pjvA19 ASP 11 H 0.01 0.48 -0.26 -0.55 8.40 8.09 1pjvA19 ASP 11 HA 0.02 0.04 0.31 -0.75 4.63 4.24 1pjvA19 ASP 11 HB2 0.00 0.27 0.17 -0.04 2.71 3.11 1pjvA19 ASP 11 HB3 0.00 0.02 -0.04 -0.04 2.70 2.63 1pjvA19 CYS 12 H 0.01 0.46 -0.38 -0.55 8.50 8.04 1pjvA19 CYS 12 HA 0.13 0.06 0.30 -0.75 4.58 4.32 1pjvA19 CYS 12 HB2 -0.08 -0.00 -0.05 -0.04 2.97 2.79 1pjvA19 CYS 12 HB3 -0.01 0.08 0.06 -0.04 2.97 3.06 1pjvA19 LYS 13 H 0.05 0.66 -0.08 -0.55 8.42 8.49 1pjvA19 LYS 13 HA 0.10 0.16 0.21 -0.75 4.32 4.04 1pjvA19 LYS 13 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 1pjvA19 LYS 13 HB3 0.07 0.05 0.09 -0.04 1.79 1.96 1pjvA19 LYS 13 HG2 0.04 -0.12 -0.03 -0.04 1.46 1.31 1pjvA19 LYS 13 HG3 0.04 0.10 0.30 -0.04 1.46 1.87 1pjvA19 LYS 13 HD2 0.02 0.15 0.04 -0.04 1.69 1.86 1pjvA19 LYS 13 HD3 0.02 -0.01 -0.43 -0.04 1.68 1.23 1pjvA19 LYS 13 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.93 1pjvA19 LYS 13 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.89 1pjvA19 ARG 14 H 0.04 0.58 -0.39 -0.55 8.46 8.13 1pjvA19 ARG 14 HA -0.00 0.05 0.58 -0.75 4.34 4.21 1pjvA19 ARG 14 HB2 0.02 0.14 0.09 -0.04 1.90 2.10 1pjvA19 ARG 14 HB3 0.01 0.01 0.00 -0.04 1.80 1.79 1pjvA19 ARG 14 HG2 -0.00 -0.02 0.11 -0.04 1.67 1.71 1pjvA19 ARG 14 HG3 -0.00 -0.02 0.08 -0.04 1.67 1.69 1pjvA19 ARG 14 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1pjvA19 ARG 14 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 1pjvA19 ARG 15 H 0.05 0.35 -0.80 -0.55 8.46 7.51 1pjvA19 ARG 15 HA -0.06 0.13 0.83 -0.75 4.34 4.49 1pjvA19 ARG 15 HB2 0.24 0.13 0.18 -0.04 1.90 2.41 1pjvA19 ARG 15 HB3 0.18 -0.10 0.16 -0.04 1.80 2.00 1pjvA19 ARG 15 HG2 0.05 0.06 -0.11 -0.04 1.67 1.63 1pjvA19 ARG 15 HG3 0.12 -0.11 -0.05 -0.04 1.67 1.58 1pjvA19 ARG 15 HD2 0.05 -0.03 0.04 -0.04 3.22 3.24 1pjvA19 ARG 15 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 1pjvA19 GLY 16 H -0.11 0.20 -0.44 -0.55 8.43 7.54 1pjvA19 GLY 16 HA2 -0.14 0.03 0.30 -0.51 4.01 3.68 1pjvA19 GLY 16 HA3 -0.30 0.00 0.40 -0.51 4.01 3.60 1pjvA19 TYR 17 H -0.01 0.24 -0.12 -0.55 8.29 7.85 1pjvA19 TYR 17 HA 0.08 0.01 0.82 -0.75 4.56 4.71 1pjvA19 TYR 17 HB2 0.02 0.19 -0.29 -0.04 3.06 2.94 1pjvA19 TYR 17 HB3 0.05 -0.00 -0.29 -0.04 2.98 2.69 1pjvA19 TYR 17 HD2 0.02 -0.07 -0.04 -0.04 7.15 7.02 1pjvA19 TYR 17 HE2 0.01 -0.08 -0.02 -0.04 6.85 6.73 1pjvA19 ARG 18 H 0.27 0.53 0.38 -0.55 8.46 9.09 1pjvA19 ARG 18 HA 0.30 0.10 0.71 -0.75 4.34 4.69 1pjvA19 ARG 18 HB2 0.17 -0.13 -0.40 -0.04 1.90 1.49 1pjvA19 ARG 18 HB3 0.14 0.15 0.06 -0.04 1.80 2.11 1pjvA19 ARG 18 HG2 0.07 -0.04 -0.19 -0.04 1.67 1.47 1pjvA19 ARG 18 HG3 0.14 -0.06 -0.01 -0.04 1.67 1.70 1pjvA19 ARG 18 HD2 -0.62 -0.07 0.01 -0.04 3.22 2.50 1pjvA19 ARG 18 HD3 -0.22 0.19 0.08 -0.04 3.22 3.24 1pjvA19 SER 19 H 0.14 0.57 0.32 -0.55 8.46 8.94 1pjvA19 SER 19 HA 0.05 0.05 0.47 -0.75 4.49 4.31 1pjvA19 SER 19 HB2 0.10 0.03 0.07 -0.04 3.95 4.11 1pjvA19 SER 19 HB3 0.10 0.12 0.10 -0.04 3.93 4.21 1pjvA19 GLY 20 H -0.06 0.13 0.14 -0.55 8.43 8.09 1pjvA19 GLY 20 HA2 -1.03 0.26 0.93 -0.51 4.01 3.66 1pjvA19 GLY 20 HA3 -0.41 -0.04 0.31 -0.51 4.01 3.36 1pjvA19 LYS 21 H -0.36 0.54 0.12 -0.55 8.42 8.17 1pjvA19 LYS 21 HA -0.59 -0.03 0.42 -0.75 4.32 3.36 1pjvA19 LYS 21 HB2 -0.06 0.22 -0.28 -0.04 1.87 1.71 1pjvA19 LYS 21 HB3 -0.07 -0.01 -0.10 -0.04 1.79 1.57 1pjvA19 LYS 21 HG2 -1.08 -0.10 0.11 -0.04 1.46 0.35 1pjvA19 LYS 21 HG3 0.03 0.04 -0.00 -0.04 1.46 1.48 1pjvA19 LYS 21 HD2 0.00 0.01 -0.14 -0.04 1.69 1.52 1pjvA19 LYS 21 HD3 -0.14 -0.04 -0.63 -0.04 1.68 0.83 1pjvA19 LYS 21 HE2 -0.09 0.31 -0.11 -0.04 2.99 3.06 1pjvA19 LYS 21 HE3 -0.41 -0.13 0.00 -0.04 2.99 2.42 1pjvA19 CYS 22 H -0.50 0.11 0.03 -0.55 8.50 7.60 1pjvA19 CYS 22 HA -0.13 0.19 0.35 -0.75 4.58 4.22 1pjvA19 CYS 22 HB2 -0.15 -0.02 -0.17 -0.04 2.97 2.59 1pjvA19 CYS 22 HB3 -0.12 -0.00 0.08 -0.04 2.97 2.88 1pjvA19 ILE 23 H -0.08 0.62 0.51 -0.55 8.25 8.74 1pjvA19 ILE 23 HA -0.03 0.08 0.85 -0.75 4.18 4.33 1pjvA19 ILE 23 HB -0.00 0.01 -0.01 -0.04 1.89 1.84 1pjvA19 ILE 23 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 1pjvA19 ILE 23 HG13 -0.00 -0.05 -0.02 -0.04 1.21 1.09 1pjvA19 ILE 23 HG23 -0.00 0.04 0.11 -0.04 0.93 1.04 1pjvA19 ILE 23 HD13 0.01 0.00 0.00 -0.04 0.88 0.86 1pjvA19 ASN 24 H -0.01 0.17 0.17 -0.55 8.53 8.31 1pjvA19 ASN 24 HA -0.01 0.03 0.33 -0.75 4.76 4.37 1pjvA19 ASN 24 HB2 -0.01 0.14 -0.25 -0.04 2.88 2.71 1pjvA19 ASN 24 HB3 -0.01 0.03 0.22 -0.04 2.79 2.99 1pjvA19 ASN 24 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 1pjvA19 ASN 24 HD22 -0.00 0.00 0.01 -0.04 7.74 7.70 1pjvA19 ASN 25 H -0.02 0.08 -0.28 -0.55 8.53 7.76 1pjvA19 ASN 25 HA -0.02 -0.03 0.17 -0.75 4.76 4.13 1pjvA19 ASN 25 HB2 -0.01 0.03 -0.48 -0.04 2.88 2.38 1pjvA19 ASN 25 HB3 -0.01 0.04 0.23 -0.04 2.79 3.00 1pjvA19 ASN 25 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.94 1pjvA19 ASN 25 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1pjvA19 ALA 26 H -0.04 0.21 -0.73 -0.55 8.40 7.30 1pjvA19 ALA 26 HA -0.04 0.11 0.77 -0.75 4.34 4.43 1pjvA19 ALA 26 HB3 -0.03 0.06 -0.07 -0.04 1.41 1.33 1pjvA19 CYS 27 H -0.06 0.21 0.03 -0.55 8.50 8.14 1pjvA19 CYS 27 HA -0.13 0.01 0.39 -0.75 4.58 4.10 1pjvA19 CYS 27 HB2 -0.07 -0.04 0.01 -0.04 2.97 2.82 1pjvA19 CYS 27 HB3 -0.07 0.06 0.16 -0.04 2.97 3.08 1pjvA19 LYS 28 H -0.14 0.57 0.39 -0.55 8.42 8.69 1pjvA19 LYS 28 HA -0.14 0.08 0.62 -0.75 4.32 4.13 1pjvA19 LYS 28 HB2 -0.04 0.03 0.18 -0.04 1.87 2.00 1pjvA19 LYS 28 HB3 -0.05 -0.04 0.22 -0.04 1.79 1.87 1pjvA19 LYS 28 HG2 0.24 -0.02 -0.02 -0.04 1.46 1.62 1pjvA19 LYS 28 HG3 0.02 0.10 0.03 -0.04 1.46 1.57 1pjvA19 LYS 28 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1pjvA19 LYS 28 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1pjvA19 LYS 28 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1pjvA19 LYS 28 HE3 0.05 0.02 0.00 -0.04 2.99 3.02 1pjvA19 CYS 29 H -0.26 0.20 0.23 -0.55 8.50 8.13 1pjvA19 CYS 29 HA -0.59 0.03 0.76 -0.75 4.58 4.02 1pjvA19 CYS 29 HB2 -0.21 -0.02 -0.08 -0.04 2.97 2.61 1pjvA19 CYS 29 HB3 -0.33 0.03 0.04 -0.04 2.97 2.67 1pjvA19 TYR 30 H -0.29 0.30 0.10 -0.55 8.29 7.85 1pjvA19 TYR 30 HA -0.12 0.17 0.94 -0.75 4.56 4.80 1pjvA19 TYR 30 HB2 -0.02 -0.03 0.20 -0.04 3.06 3.17 1pjvA19 TYR 30 HB3 -0.04 -0.01 0.12 -0.04 2.98 3.01 1pjvA19 TYR 30 HD2 -0.05 0.06 -0.14 -0.04 7.15 6.99 1pjvA19 TYR 30 HE2 -0.04 -0.05 -0.16 -0.04 6.85 6.56 1pjvA19 PRO 31 HA 0.43 0.03 0.54 -0.51 4.44 4.93 1pjvA19 PRO 31 HB2 0.20 -0.06 0.13 -0.04 2.28 2.51 1pjvA19 PRO 31 HB3 0.39 0.12 0.15 -0.04 2.02 2.65 1pjvA19 PRO 31 HG2 0.09 0.05 -0.00 -0.04 2.03 2.13 1pjvA19 PRO 31 HG3 0.10 0.06 0.07 -0.04 2.03 2.22 1pjvA19 PRO 31 HD2 0.10 0.11 0.23 -0.04 3.68 4.08 1pjvA19 PRO 31 HD3 -0.03 0.18 0.15 -0.04 3.65 3.91 1pjvA19 TYR 32 H 0.26 0.19 0.05 -0.55 8.29 8.24 1pjvA19 TYR 32 HA 0.07 0.24 0.67 -0.75 4.56 4.78 1pjvA19 TYR 32 HB2 0.06 0.06 -0.19 -0.04 3.06 2.96 1pjvA19 TYR 32 HB3 0.04 0.02 0.03 -0.04 2.98 3.03 1pjvA19 TYR 32 HD2 0.04 0.02 -0.01 -0.04 7.15 7.15 1pjvA19 TYR 32 HE2 0.03 -0.00 0.01 -0.04 6.85 6.84