============================================================================= 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 -4.736 -3.774 -2.631 -99.200 -91.000 TYR 17 0.840 7.535 2.205 0.379 -99.200 -91.000 TYR 30 0.840 5.303 -6.649 -0.691 -99.200 -91.000 TYR 32 0.840 11.753 0.267 -9.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA10 ALA 1 HA 0.00 -0.07 0.17 -0.75 4.34 3.68 1pjvA10 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1pjvA10 VAL 2 H 0.01 0.04 0.07 -0.55 8.24 7.81 1pjvA10 VAL 2 HA 0.00 0.20 0.74 -0.75 4.13 4.32 1pjvA10 VAL 2 HB 0.01 0.03 -0.06 -0.04 2.12 2.06 1pjvA10 VAL 2 HG13 0.01 0.02 0.09 -0.04 0.97 1.04 1pjvA10 VAL 2 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 1pjvA10 CYS 3 H 0.01 0.11 0.11 -0.55 8.50 8.17 1pjvA10 CYS 3 HA 0.01 0.10 0.46 -0.75 4.58 4.40 1pjvA10 CYS 3 HB2 0.01 0.08 0.01 -0.04 2.97 3.03 1pjvA10 CYS 3 HB3 0.01 -0.04 0.04 -0.04 2.97 2.95 1pjvA10 VAL 4 H 0.02 0.21 0.16 -0.55 8.24 8.07 1pjvA10 VAL 4 HA 0.04 0.18 0.81 -0.75 4.13 4.41 1pjvA10 VAL 4 HB -0.00 -0.11 0.15 -0.04 2.12 2.12 1pjvA10 VAL 4 HG13 0.00 -0.04 0.02 -0.04 0.97 0.90 1pjvA10 VAL 4 HG23 0.01 0.08 0.00 -0.04 0.95 0.99 1pjvA10 TYR 5 H 0.15 0.28 0.18 -0.55 8.29 8.35 1pjvA10 TYR 5 HA -0.01 0.08 0.39 -0.75 4.56 4.27 1pjvA10 TYR 5 HB2 -0.00 0.06 0.16 -0.04 3.06 3.23 1pjvA10 TYR 5 HB3 -0.00 -0.00 0.21 -0.04 2.98 3.14 1pjvA10 TYR 5 HD2 0.00 -0.07 0.02 -0.04 7.15 7.07 1pjvA10 TYR 5 HE2 0.01 0.20 0.04 -0.04 6.85 7.06 1pjvA10 ARG 6 H -0.09 0.13 -0.00 -0.55 8.46 7.94 1pjvA10 ARG 6 HA -0.53 0.16 0.42 -0.75 4.34 3.64 1pjvA10 ARG 6 HB2 -0.14 -0.00 0.12 -0.04 1.90 1.84 1pjvA10 ARG 6 HB3 -0.10 0.03 -0.02 -0.04 1.80 1.67 1pjvA10 ARG 6 HG2 -0.15 0.02 0.04 -0.04 1.67 1.53 1pjvA10 ARG 6 HG3 -0.21 0.03 0.04 -0.04 1.67 1.49 1pjvA10 ARG 6 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.09 1pjvA10 ARG 6 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.14 1pjvA10 THR 7 H -0.06 0.01 -0.36 -0.55 8.28 7.32 1pjvA10 THR 7 HA -0.05 0.15 0.49 -0.75 4.39 4.22 1pjvA10 THR 7 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1pjvA10 THR 7 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.19 1pjvA10 CYS 8 H -0.02 0.54 -0.13 -0.55 8.50 8.33 1pjvA10 CYS 8 HA -0.01 0.07 0.42 -0.75 4.58 4.30 1pjvA10 CYS 8 HB2 0.01 0.04 0.08 -0.04 2.97 3.07 1pjvA10 CYS 8 HB3 0.03 -0.00 -0.05 -0.04 2.97 2.91 1pjvA10 ASP 9 H -0.08 0.44 -0.33 -0.55 8.40 7.88 1pjvA10 ASP 9 HA -0.00 0.03 0.27 -0.75 4.63 4.17 1pjvA10 ASP 9 HB2 -0.17 0.05 0.00 -0.04 2.71 2.54 1pjvA10 ASP 9 HB3 -0.30 -0.04 0.12 -0.04 2.70 2.43 1pjvA10 LYS 10 H -0.09 0.46 -0.20 -0.55 8.42 8.04 1pjvA10 LYS 10 HA -0.03 0.08 0.37 -0.75 4.32 4.00 1pjvA10 LYS 10 HB2 -0.06 0.29 0.23 -0.04 1.87 2.29 1pjvA10 LYS 10 HB3 -0.03 0.00 -0.02 -0.04 1.79 1.71 1pjvA10 LYS 10 HG2 -0.02 0.01 0.01 -0.04 1.46 1.42 1pjvA10 LYS 10 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 1pjvA10 LYS 10 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1pjvA10 LYS 10 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1pjvA10 LYS 10 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1pjvA10 LYS 10 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 1pjvA10 ASP 11 H -0.02 0.51 -0.12 -0.55 8.40 8.21 1pjvA10 ASP 11 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1pjvA10 ASP 11 HB2 -0.01 0.26 0.18 -0.04 2.71 3.09 1pjvA10 ASP 11 HB3 -0.00 -0.01 0.00 -0.04 2.70 2.65 1pjvA10 CYS 12 H -0.01 0.43 -0.34 -0.55 8.50 8.03 1pjvA10 CYS 12 HA 0.03 0.01 0.39 -0.75 4.58 4.25 1pjvA10 CYS 12 HB2 -0.06 0.03 0.09 -0.04 2.97 3.00 1pjvA10 CYS 12 HB3 -0.05 0.07 0.07 -0.04 2.97 3.01 1pjvA10 LYS 13 H 0.03 0.64 -0.26 -0.55 8.42 8.27 1pjvA10 LYS 13 HA 0.17 -0.10 0.29 -0.75 4.32 3.92 1pjvA10 LYS 13 HB2 0.06 -0.05 -0.11 -0.04 1.87 1.73 1pjvA10 LYS 13 HB3 0.03 0.11 0.17 -0.04 1.79 2.05 1pjvA10 LYS 13 HG2 0.06 0.07 -0.02 -0.04 1.46 1.53 1pjvA10 LYS 13 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.38 1pjvA10 LYS 13 HD2 0.02 0.21 -0.14 -0.04 1.69 1.75 1pjvA10 LYS 13 HD3 0.03 -0.05 -0.27 -0.04 1.68 1.35 1pjvA10 LYS 13 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1pjvA10 LYS 13 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1pjvA10 ARG 14 H 0.05 0.43 -0.50 -0.55 8.46 7.88 1pjvA10 ARG 14 HA 0.04 0.02 0.42 -0.75 4.34 4.07 1pjvA10 ARG 14 HB2 0.03 0.15 0.13 -0.04 1.90 2.17 1pjvA10 ARG 14 HB3 0.03 -0.00 -0.02 -0.04 1.80 1.77 1pjvA10 ARG 14 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1pjvA10 ARG 14 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1pjvA10 ARG 14 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1pjvA10 ARG 14 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.12 1pjvA10 ARG 15 H 0.12 0.34 -0.49 -0.55 8.46 7.88 1pjvA10 ARG 15 HA 0.06 0.02 0.51 -0.75 4.34 4.18 1pjvA10 ARG 15 HB2 0.14 0.03 0.17 -0.04 1.90 2.21 1pjvA10 ARG 15 HB3 0.33 -0.05 0.11 -0.04 1.80 2.15 1pjvA10 ARG 15 HG2 0.13 -0.03 -0.07 -0.04 1.67 1.65 1pjvA10 ARG 15 HG3 0.07 -0.01 0.05 -0.04 1.67 1.74 1pjvA10 ARG 15 HD2 0.07 -0.04 -0.01 -0.04 3.22 3.20 1pjvA10 ARG 15 HD3 0.08 0.01 -0.00 -0.04 3.22 3.27 1pjvA10 GLY 16 H 0.18 0.17 0.02 -0.55 8.43 8.25 1pjvA10 GLY 16 HA2 -0.03 0.10 0.26 -0.51 4.01 3.83 1pjvA10 GLY 16 HA3 -0.19 0.01 0.47 -0.51 4.01 3.80 1pjvA10 TYR 17 H 0.17 0.34 0.21 -0.55 8.29 8.46 1pjvA10 TYR 17 HA 0.06 0.05 0.89 -0.75 4.56 4.81 1pjvA10 TYR 17 HB2 0.03 0.06 -0.15 -0.04 3.06 2.96 1pjvA10 TYR 17 HB3 0.04 -0.04 -0.17 -0.04 2.98 2.77 1pjvA10 TYR 17 HD2 0.02 0.07 -0.19 -0.04 7.15 7.01 1pjvA10 TYR 17 HE2 0.00 0.01 -0.08 -0.04 6.85 6.74 1pjvA10 ARG 18 H 0.17 0.71 0.37 -0.55 8.46 9.16 1pjvA10 ARG 18 HA -0.03 0.19 0.93 -0.75 4.34 4.67 1pjvA10 ARG 18 HB2 -0.19 -0.05 -0.09 -0.04 1.90 1.53 1pjvA10 ARG 18 HB3 -0.07 -0.01 0.02 -0.04 1.80 1.70 1pjvA10 ARG 18 HG2 -0.17 -0.03 -0.01 -0.04 1.67 1.41 1pjvA10 ARG 18 HG3 -0.27 0.05 0.05 -0.04 1.67 1.45 1pjvA10 ARG 18 HD2 -1.50 -0.02 -0.04 -0.04 3.22 1.61 1pjvA10 ARG 18 HD3 -0.45 0.00 -0.03 -0.04 3.22 2.70 1pjvA10 SER 19 H 0.16 0.43 0.35 -0.55 8.46 8.86 1pjvA10 SER 19 HA 0.09 0.25 0.91 -0.75 4.49 4.99 1pjvA10 SER 19 HB2 0.19 -0.00 0.06 -0.04 3.95 4.16 1pjvA10 SER 19 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 1pjvA10 GLY 20 H 0.24 0.24 0.21 -0.55 8.43 8.57 1pjvA10 GLY 20 HA2 0.12 0.18 0.53 -0.51 4.01 4.32 1pjvA10 GLY 20 HA3 0.07 0.07 0.50 -0.51 4.01 4.14 1pjvA10 LYS 21 H 0.03 0.80 0.30 -0.55 8.42 9.00 1pjvA10 LYS 21 HA 0.22 0.01 0.47 -0.75 4.32 4.27 1pjvA10 LYS 21 HB2 0.09 -0.00 -0.26 -0.04 1.87 1.65 1pjvA10 LYS 21 HB3 -0.04 -0.01 -0.10 -0.04 1.79 1.59 1pjvA10 LYS 21 HG2 -0.45 -0.07 0.08 -0.04 1.46 0.97 1pjvA10 LYS 21 HG3 -0.17 0.22 0.33 -0.04 1.46 1.81 1pjvA10 LYS 21 HD2 0.04 -0.02 -0.11 -0.04 1.69 1.56 1pjvA10 LYS 21 HD3 -0.13 -0.03 -0.02 -0.04 1.68 1.46 1pjvA10 LYS 21 HE2 0.02 0.10 0.08 -0.04 2.99 3.14 1pjvA10 LYS 21 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1pjvA10 CYS 22 H 0.04 0.14 0.09 -0.55 8.50 8.22 1pjvA10 CYS 22 HA 0.00 0.26 0.93 -0.75 4.58 5.01 1pjvA10 CYS 22 HB2 0.07 -0.03 -0.17 -0.04 2.97 2.80 1pjvA10 CYS 22 HB3 0.04 0.00 0.00 -0.04 2.97 2.97 1pjvA10 ILE 23 H -0.02 0.83 0.27 -0.55 8.25 8.78 1pjvA10 ILE 23 HA -0.02 0.12 0.94 -0.75 4.18 4.46 1pjvA10 ILE 23 HB -0.02 0.08 0.03 -0.04 1.89 1.94 1pjvA10 ILE 23 HG12 -0.03 -0.08 -0.45 -0.04 1.49 0.88 1pjvA10 ILE 23 HG13 -0.02 0.04 -0.11 -0.04 1.21 1.08 1pjvA10 ILE 23 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.86 1pjvA10 ILE 23 HD13 -0.05 0.05 -0.08 -0.04 0.88 0.75 1pjvA10 ASN 24 H -0.01 0.16 0.14 -0.55 8.53 8.27 1pjvA10 ASN 24 HA -0.01 0.03 0.36 -0.75 4.76 4.38 1pjvA10 ASN 24 HB2 -0.01 0.16 -0.03 -0.04 2.88 2.96 1pjvA10 ASN 24 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 1pjvA10 ASN 24 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1pjvA10 ASN 24 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 1pjvA10 ASN 25 H -0.01 0.05 -0.15 -0.55 8.53 7.87 1pjvA10 ASN 25 HA -0.00 -0.05 0.19 -0.75 4.76 4.14 1pjvA10 ASN 25 HB2 -0.01 0.01 0.16 -0.04 2.88 3.01 1pjvA10 ASN 25 HB3 -0.00 -0.05 -0.03 -0.04 2.79 2.66 1pjvA10 ASN 25 HD21 -0.01 -0.06 0.14 -0.04 7.03 7.05 1pjvA10 ASN 25 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1pjvA10 ALA 26 H -0.01 0.15 -0.89 -0.55 8.40 7.10 1pjvA10 ALA 26 HA -0.02 0.10 0.84 -0.75 4.34 4.51 1pjvA10 ALA 26 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1pjvA10 CYS 27 H -0.03 0.20 0.05 -0.55 8.50 8.17 1pjvA10 CYS 27 HA -0.02 0.10 0.78 -0.75 4.58 4.69 1pjvA10 CYS 27 HB2 -0.02 -0.05 0.02 -0.04 2.97 2.88 1pjvA10 CYS 27 HB3 -0.05 0.04 0.11 -0.04 2.97 3.03 1pjvA10 LYS 28 H -0.06 0.62 0.44 -0.55 8.42 8.86 1pjvA10 LYS 28 HA -0.17 0.12 0.84 -0.75 4.32 4.36 1pjvA10 LYS 28 HB2 -0.29 0.05 -0.02 -0.04 1.87 1.57 1pjvA10 LYS 28 HB3 -0.13 0.01 0.03 -0.04 1.79 1.66 1pjvA10 LYS 28 HG2 -0.06 0.05 0.10 -0.04 1.46 1.50 1pjvA10 LYS 28 HG3 -0.07 0.10 0.27 -0.04 1.46 1.72 1pjvA10 LYS 28 HD2 -0.09 0.03 -0.03 -0.04 1.69 1.56 1pjvA10 LYS 28 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1pjvA10 LYS 28 HE2 0.03 -0.08 -0.05 -0.04 2.99 2.85 1pjvA10 LYS 28 HE3 -0.09 0.04 -0.12 -0.04 2.99 2.78 1pjvA10 CYS 29 H -0.30 0.17 0.19 -0.55 8.50 8.01 1pjvA10 CYS 29 HA -0.19 0.10 0.97 -0.75 4.58 4.70 1pjvA10 CYS 29 HB2 -0.69 -0.00 0.05 -0.04 2.97 2.29 1pjvA10 CYS 29 HB3 -1.05 0.00 -0.09 -0.04 2.97 1.80 1pjvA10 TYR 30 H 0.09 0.76 0.08 -0.55 8.29 8.66 1pjvA10 TYR 30 HA 0.07 0.26 0.95 -0.75 4.56 5.09 1pjvA10 TYR 30 HB2 0.03 -0.22 0.07 -0.04 3.06 2.90 1pjvA10 TYR 30 HB3 0.03 0.11 0.05 -0.04 2.98 3.12 1pjvA10 TYR 30 HD2 0.02 -0.04 -0.17 -0.04 7.15 6.92 1pjvA10 TYR 30 HE2 -0.00 -0.01 -0.11 -0.04 6.85 6.68 1pjvA10 PRO 31 HA 0.16 0.07 0.56 -0.51 4.44 4.72 1pjvA10 PRO 31 HB2 0.08 0.09 0.08 -0.04 2.28 2.49 1pjvA10 PRO 31 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 1pjvA10 PRO 31 HG2 0.13 0.05 0.00 -0.04 2.03 2.17 1pjvA10 PRO 31 HG3 0.14 0.05 0.05 -0.04 2.03 2.23 1pjvA10 PRO 31 HD2 0.17 0.10 0.22 -0.04 3.68 4.13 1pjvA10 PRO 31 HD3 0.27 0.17 0.00 -0.04 3.65 4.05 1pjvA10 TYR 32 H 0.16 0.21 0.09 -0.55 8.29 8.20 1pjvA10 TYR 32 HA 0.04 0.11 0.21 -0.75 4.56 4.17 1pjvA10 TYR 32 HB2 -0.01 0.04 0.11 -0.04 3.06 3.15 1pjvA10 TYR 32 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 1pjvA10 TYR 32 HD2 0.00 0.01 -0.02 -0.04 7.15 7.11 1pjvA10 TYR 32 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81