============================================================================= 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 -4.274 -4.000 -2.312 -99.200 -91.000 TYR 17 0.840 7.499 2.753 0.399 -99.200 -91.000 TYR 30 0.840 4.705 -6.016 0.069 -99.200 -91.000 TYR 32 0.840 11.465 -2.015 -9.349 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pjvA20 ALA 1 HA 0.00 -0.07 0.16 -0.75 4.34 3.68 1pjvA20 ALA 1 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.39 1pjvA20 VAL 2 H 0.00 0.08 0.08 -0.55 8.24 7.86 1pjvA20 VAL 2 HA 0.00 0.25 0.90 -0.75 4.13 4.52 1pjvA20 VAL 2 HB 0.01 0.03 -0.09 -0.04 2.12 2.02 1pjvA20 VAL 2 HG13 0.00 -0.00 0.08 -0.04 0.97 1.01 1pjvA20 VAL 2 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 1pjvA20 CYS 3 H 0.01 0.13 0.10 -0.55 8.50 8.19 1pjvA20 CYS 3 HA 0.00 0.07 0.41 -0.75 4.58 4.31 1pjvA20 CYS 3 HB2 0.00 0.07 0.04 -0.04 2.97 3.04 1pjvA20 CYS 3 HB3 0.01 -0.03 0.09 -0.04 2.97 3.00 1pjvA20 VAL 4 H 0.00 0.20 0.21 -0.55 8.24 8.10 1pjvA20 VAL 4 HA 0.04 0.19 0.87 -0.75 4.13 4.48 1pjvA20 VAL 4 HB -0.00 -0.11 0.14 -0.04 2.12 2.10 1pjvA20 VAL 4 HG13 0.03 -0.05 0.04 -0.04 0.97 0.95 1pjvA20 VAL 4 HG23 0.01 0.07 -0.04 -0.04 0.95 0.95 1pjvA20 TYR 5 H 0.14 0.25 0.17 -0.55 8.29 8.30 1pjvA20 TYR 5 HA -0.02 0.14 0.41 -0.75 4.56 4.33 1pjvA20 TYR 5 HB2 -0.01 0.06 0.11 -0.04 3.06 3.19 1pjvA20 TYR 5 HB3 -0.00 -0.02 0.14 -0.04 2.98 3.06 1pjvA20 TYR 5 HD2 -0.00 -0.08 -0.04 -0.04 7.15 6.99 1pjvA20 TYR 5 HE2 0.02 0.08 0.14 -0.04 6.85 7.04 1pjvA20 ARG 6 H 0.10 0.11 0.02 -0.55 8.46 8.14 1pjvA20 ARG 6 HA -0.10 0.17 0.46 -0.75 4.34 4.12 1pjvA20 ARG 6 HB2 0.07 -0.00 0.13 -0.04 1.90 2.05 1pjvA20 ARG 6 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 1pjvA20 ARG 6 HG2 -0.01 0.02 0.02 -0.04 1.67 1.66 1pjvA20 ARG 6 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1pjvA20 ARG 6 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 1pjvA20 ARG 6 HD3 0.01 0.01 -0.02 -0.04 3.22 3.19 1pjvA20 THR 7 H -0.02 0.00 -0.31 -0.55 8.28 7.41 1pjvA20 THR 7 HA -0.04 0.15 0.48 -0.75 4.39 4.23 1pjvA20 THR 7 HB -0.02 0.05 0.02 -0.04 4.32 4.32 1pjvA20 THR 7 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 1pjvA20 CYS 8 H -0.07 0.35 -0.25 -0.55 8.50 7.98 1pjvA20 CYS 8 HA -0.09 0.07 0.40 -0.75 4.58 4.21 1pjvA20 CYS 8 HB2 -0.06 0.05 0.11 -0.04 2.97 3.03 1pjvA20 CYS 8 HB3 -0.12 0.02 -0.01 -0.04 2.97 2.81 1pjvA20 ASP 9 H -0.23 0.35 -0.39 -0.55 8.40 7.58 1pjvA20 ASP 9 HA -0.24 0.05 0.32 -0.75 4.63 4.00 1pjvA20 ASP 9 HB2 -0.68 0.12 0.10 -0.04 2.71 2.21 1pjvA20 ASP 9 HB3 -0.28 -0.03 0.14 -0.04 2.70 2.49 1pjvA20 LYS 10 H -0.11 0.46 -0.19 -0.55 8.42 8.02 1pjvA20 LYS 10 HA -0.05 0.07 0.39 -0.75 4.32 3.97 1pjvA20 LYS 10 HB2 -0.05 0.28 0.24 -0.04 1.87 2.29 1pjvA20 LYS 10 HB3 -0.04 0.01 -0.01 -0.04 1.79 1.70 1pjvA20 LYS 10 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 1pjvA20 LYS 10 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1pjvA20 LYS 10 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1pjvA20 LYS 10 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1pjvA20 LYS 10 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1pjvA20 LYS 10 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 1pjvA20 ASP 11 H -0.07 0.52 -0.14 -0.55 8.40 8.16 1pjvA20 ASP 11 HA -0.03 0.03 0.34 -0.75 4.63 4.21 1pjvA20 ASP 11 HB2 -0.05 0.25 0.16 -0.04 2.71 3.03 1pjvA20 ASP 11 HB3 -0.06 0.01 -0.01 -0.04 2.70 2.60 1pjvA20 CYS 12 H -0.11 0.46 -0.32 -0.55 8.50 7.98 1pjvA20 CYS 12 HA -0.13 0.03 0.33 -0.75 4.58 4.07 1pjvA20 CYS 12 HB2 -0.21 0.09 0.07 -0.04 2.97 2.88 1pjvA20 CYS 12 HB3 -0.21 0.03 -0.05 -0.04 2.97 2.70 1pjvA20 LYS 13 H -0.06 0.52 -0.41 -0.55 8.42 7.92 1pjvA20 LYS 13 HA 0.05 -0.01 0.23 -0.75 4.32 3.85 1pjvA20 LYS 13 HB2 -0.04 0.09 0.24 -0.04 1.87 2.12 1pjvA20 LYS 13 HB3 -0.01 -0.08 -0.03 -0.04 1.79 1.63 1pjvA20 LYS 13 HG2 -0.00 0.08 -0.03 -0.04 1.46 1.46 1pjvA20 LYS 13 HG3 -0.04 -0.07 -0.15 -0.04 1.46 1.16 1pjvA20 LYS 13 HD2 -0.06 -0.11 -0.11 -0.04 1.69 1.37 1pjvA20 LYS 13 HD3 -0.05 -0.07 -0.29 -0.04 1.68 1.22 1pjvA20 LYS 13 HE2 -0.01 0.08 0.02 -0.04 2.99 3.05 1pjvA20 LYS 13 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 1pjvA20 ARG 14 H -0.00 0.56 -0.27 -0.55 8.46 8.19 1pjvA20 ARG 14 HA 0.01 0.03 0.50 -0.75 4.34 4.12 1pjvA20 ARG 14 HB2 -0.01 0.15 0.13 -0.04 1.90 2.14 1pjvA20 ARG 14 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1pjvA20 ARG 14 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 1pjvA20 ARG 14 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1pjvA20 ARG 14 HD2 -0.01 0.00 0.01 -0.04 3.22 3.19 1pjvA20 ARG 14 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1pjvA20 ARG 15 H 0.10 0.35 -0.87 -0.55 8.46 7.49 1pjvA20 ARG 15 HA 0.07 0.09 0.69 -0.75 4.34 4.43 1pjvA20 ARG 15 HB2 0.07 0.08 0.08 -0.04 1.90 2.09 1pjvA20 ARG 15 HB3 0.37 0.01 0.07 -0.04 1.80 2.22 1pjvA20 ARG 15 HG2 0.19 -0.04 0.08 -0.04 1.67 1.87 1pjvA20 ARG 15 HG3 0.07 -0.00 0.06 -0.04 1.67 1.76 1pjvA20 ARG 15 HD2 0.01 0.03 -0.07 -0.04 3.22 3.16 1pjvA20 ARG 15 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 1pjvA20 GLY 16 H 0.05 0.21 -0.56 -0.55 8.43 7.58 1pjvA20 GLY 16 HA2 -0.07 0.00 0.30 -0.51 4.01 3.74 1pjvA20 GLY 16 HA3 -0.14 0.04 0.54 -0.51 4.01 3.94 1pjvA20 TYR 17 H 0.10 0.41 0.15 -0.55 8.29 8.40 1pjvA20 TYR 17 HA 0.01 0.06 0.77 -0.75 4.56 4.64 1pjvA20 TYR 17 HB2 -0.04 0.15 -0.33 -0.04 3.06 2.80 1pjvA20 TYR 17 HB3 -0.03 -0.14 -0.13 -0.04 2.98 2.64 1pjvA20 TYR 17 HD2 -0.02 -0.04 -0.38 -0.04 7.15 6.68 1pjvA20 TYR 17 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 1pjvA20 ARG 18 H 0.21 0.16 -0.01 -0.55 8.46 8.26 1pjvA20 ARG 18 HA 0.05 0.17 0.91 -0.75 4.34 4.71 1pjvA20 ARG 18 HB2 0.24 -0.15 -0.01 -0.04 1.90 1.94 1pjvA20 ARG 18 HB3 0.22 0.11 0.17 -0.04 1.80 2.26 1pjvA20 ARG 18 HG2 0.11 0.00 0.05 -0.04 1.67 1.79 1pjvA20 ARG 18 HG3 0.23 -0.06 -0.06 -0.04 1.67 1.74 1pjvA20 ARG 18 HD2 0.41 -0.02 -0.05 -0.04 3.22 3.51 1pjvA20 ARG 18 HD3 0.21 0.02 -0.07 -0.04 3.22 3.34 1pjvA20 SER 19 H 0.16 0.48 0.31 -0.55 8.46 8.87 1pjvA20 SER 19 HA 0.03 0.23 0.89 -0.75 4.49 4.88 1pjvA20 SER 19 HB2 0.37 0.02 0.06 -0.04 3.95 4.36 1pjvA20 SER 19 HB3 0.22 -0.05 0.14 -0.04 3.93 4.20 1pjvA20 GLY 20 H -0.03 0.25 0.21 -0.55 8.43 8.31 1pjvA20 GLY 20 HA2 -0.61 0.12 0.68 -0.51 4.01 3.69 1pjvA20 GLY 20 HA3 -0.28 0.07 0.30 -0.51 4.01 3.58 1pjvA20 LYS 21 H -0.21 0.86 0.33 -0.55 8.42 8.84 1pjvA20 LYS 21 HA 0.35 0.08 0.63 -0.75 4.32 4.63 1pjvA20 LYS 21 HB2 0.26 -0.00 -0.18 -0.04 1.87 1.90 1pjvA20 LYS 21 HB3 0.17 -0.00 -0.08 -0.04 1.79 1.84 1pjvA20 LYS 21 HG2 0.28 -0.05 0.14 -0.04 1.46 1.79 1pjvA20 LYS 21 HG3 0.37 0.14 -0.10 -0.04 1.46 1.82 1pjvA20 LYS 21 HD2 0.22 -0.00 -0.09 -0.04 1.69 1.78 1pjvA20 LYS 21 HD3 0.10 -0.01 -0.02 -0.04 1.68 1.70 1pjvA20 LYS 21 HE2 0.19 0.03 -0.01 -0.04 2.99 3.15 1pjvA20 LYS 21 HE3 0.11 0.00 -0.04 -0.04 2.99 3.02 1pjvA20 CYS 22 H 0.16 0.19 0.11 -0.55 8.50 8.41 1pjvA20 CYS 22 HA 0.03 0.23 0.89 -0.75 4.58 4.98 1pjvA20 CYS 22 HB2 0.08 -0.01 -0.21 -0.04 2.97 2.79 1pjvA20 CYS 22 HB3 0.07 0.00 0.03 -0.04 2.97 3.04 1pjvA20 ILE 23 H 0.03 0.86 0.12 -0.55 8.25 8.71 1pjvA20 ILE 23 HA 0.02 0.12 0.94 -0.75 4.18 4.51 1pjvA20 ILE 23 HB 0.04 0.09 0.09 -0.04 1.89 2.06 1pjvA20 ILE 23 HG12 0.07 -0.11 -0.46 -0.04 1.49 0.95 1pjvA20 ILE 23 HG13 0.07 0.03 -0.11 -0.04 1.21 1.16 1pjvA20 ILE 23 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1pjvA20 ILE 23 HD13 0.04 0.05 -0.06 -0.04 0.88 0.87 1pjvA20 ASN 24 H 0.01 0.18 0.11 -0.55 8.53 8.29 1pjvA20 ASN 24 HA 0.01 0.03 0.35 -0.75 4.76 4.40 1pjvA20 ASN 24 HB2 0.01 0.16 0.02 -0.04 2.88 3.03 1pjvA20 ASN 24 HB3 0.01 0.04 0.15 -0.04 2.79 2.94 1pjvA20 ASN 24 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1pjvA20 ASN 24 HD22 0.01 0.00 0.07 -0.04 7.74 7.78 1pjvA20 ASN 25 H 0.01 0.05 -0.15 -0.55 8.53 7.89 1pjvA20 ASN 25 HA 0.00 -0.05 0.21 -0.75 4.76 4.18 1pjvA20 ASN 25 HB2 0.00 -0.06 -0.33 -0.04 2.88 2.45 1pjvA20 ASN 25 HB3 0.00 0.11 0.17 -0.04 2.79 3.03 1pjvA20 ASN 25 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 1pjvA20 ASN 25 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1pjvA20 ALA 26 H 0.01 0.07 -0.93 -0.55 8.40 7.01 1pjvA20 ALA 26 HA -0.01 0.15 0.90 -0.75 4.34 4.63 1pjvA20 ALA 26 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 1pjvA20 CYS 27 H -0.02 0.21 0.02 -0.55 8.50 8.16 1pjvA20 CYS 27 HA -0.02 0.18 0.95 -0.75 4.58 4.93 1pjvA20 CYS 27 HB2 -0.03 -0.10 0.03 -0.04 2.97 2.83 1pjvA20 CYS 27 HB3 -0.07 0.03 0.12 -0.04 2.97 3.01 1pjvA20 LYS 28 H -0.05 0.42 0.39 -0.55 8.42 8.62 1pjvA20 LYS 28 HA -0.11 0.18 0.86 -0.75 4.32 4.50 1pjvA20 LYS 28 HB2 0.02 0.01 0.05 -0.04 1.87 1.91 1pjvA20 LYS 28 HB3 -0.00 0.00 -0.04 -0.04 1.79 1.71 1pjvA20 LYS 28 HG2 0.06 0.07 0.10 -0.04 1.46 1.64 1pjvA20 LYS 28 HG3 -0.00 0.03 0.04 -0.04 1.46 1.49 1pjvA20 LYS 28 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.67 1pjvA20 LYS 28 HD3 0.11 0.00 -0.01 -0.04 1.68 1.74 1pjvA20 LYS 28 HE2 0.02 0.01 -0.04 -0.04 2.99 2.95 1pjvA20 LYS 28 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 1pjvA20 CYS 29 H -0.20 0.19 0.22 -0.55 8.50 8.16 1pjvA20 CYS 29 HA -0.62 0.15 1.07 -0.75 4.58 4.42 1pjvA20 CYS 29 HB2 -0.55 -0.03 -0.03 -0.04 2.97 2.33 1pjvA20 CYS 29 HB3 -0.37 0.00 -0.05 -0.04 2.97 2.51 1pjvA20 TYR 30 H -0.15 0.74 0.20 -0.55 8.29 8.53 1pjvA20 TYR 30 HA 0.11 0.22 0.90 -0.75 4.56 5.03 1pjvA20 TYR 30 HB2 0.08 -0.11 0.16 -0.04 3.06 3.15 1pjvA20 TYR 30 HB3 0.07 0.06 0.06 -0.04 2.98 3.13 1pjvA20 TYR 30 HD2 0.05 0.09 -0.17 -0.04 7.15 7.08 1pjvA20 TYR 30 HE2 0.05 0.00 -0.21 -0.04 6.85 6.65 1pjvA20 PRO 31 HA 0.15 -0.12 0.54 -0.51 4.44 4.50 1pjvA20 PRO 31 HB2 0.01 0.05 0.16 -0.04 2.28 2.46 1pjvA20 PRO 31 HB3 -0.16 0.18 0.20 -0.04 2.02 2.20 1pjvA20 PRO 31 HG2 0.09 0.06 -0.03 -0.04 2.03 2.11 1pjvA20 PRO 31 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 1pjvA20 PRO 31 HD2 0.22 0.11 0.17 -0.04 3.68 4.14 1pjvA20 PRO 31 HD3 0.33 0.14 -0.02 -0.04 3.65 4.07 1pjvA20 TYR 32 H 0.16 0.17 0.04 -0.55 8.29 8.11 1pjvA20 TYR 32 HA 0.03 0.20 0.46 -0.75 4.56 4.49 1pjvA20 TYR 32 HB2 -0.01 0.02 0.06 -0.04 3.06 3.09 1pjvA20 TYR 32 HB3 -0.00 0.02 0.06 -0.04 2.98 3.02 1pjvA20 TYR 32 HD2 0.02 0.00 -0.07 -0.04 7.15 7.05 1pjvA20 TYR 32 HE2 0.02 -0.00 -0.01 -0.04 6.85 6.81