============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 21 0.840 -5.132 -2.888 -5.071 -99.200 -91.000 TYR 36 0.840 0.513 -5.673 6.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2axkA8 ILE 2 H -0.20 0.47 0.21 -0.55 8.25 8.18 2axkA8 ILE 2 HA -0.25 -0.06 0.24 -0.75 4.18 3.36 2axkA8 ILE 2 HB -0.27 0.01 0.14 -0.04 1.89 1.73 2axkA8 ILE 2 HG12 -0.40 0.03 0.03 -0.04 1.49 1.11 2axkA8 ILE 2 HG13 -0.21 0.02 0.05 -0.04 1.21 1.04 2axkA8 ILE 2 HG23 -0.69 -0.02 -0.20 -0.04 0.93 -0.02 2axkA8 ILE 2 HD13 -0.34 -0.01 -0.01 -0.04 0.88 0.48 2axkA8 ASP 3 H -0.14 0.20 0.12 -0.55 8.40 8.03 2axkA8 ASP 3 HA -0.11 0.27 1.13 -0.75 4.63 5.17 2axkA8 ASP 3 HB2 -0.05 -0.07 0.09 -0.04 2.71 2.64 2axkA8 ASP 3 HB3 -0.08 0.04 0.09 -0.04 2.70 2.71 2axkA8 THR 4 H -0.03 0.43 0.18 -0.55 8.28 8.31 2axkA8 THR 4 HA 0.13 0.17 0.40 -0.75 4.39 4.34 2axkA8 THR 4 HB 0.08 0.06 0.04 -0.04 4.32 4.46 2axkA8 THR 4 HG23 0.18 0.02 -0.09 -0.04 1.22 1.29 2axkA8 ASN 5 H -0.00 -0.00 -0.51 -0.55 8.53 7.47 2axkA8 ASN 5 HA 0.00 -0.01 0.19 -0.75 4.76 4.19 2axkA8 ASN 5 HB2 0.01 0.01 -0.10 -0.04 2.88 2.77 2axkA8 ASN 5 HB3 0.02 0.23 0.23 -0.04 2.79 3.22 2axkA8 ASN 5 HD21 0.01 0.05 0.06 -0.04 7.03 7.10 2axkA8 ASN 5 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 2axkA8 VAL 6 H 0.00 -0.00 -0.19 -0.55 8.24 7.50 2axkA8 VAL 6 HA 0.01 0.23 0.86 -0.75 4.13 4.48 2axkA8 VAL 6 HB 0.02 -0.17 0.01 -0.04 2.12 1.94 2axkA8 VAL 6 HG13 0.01 0.01 -0.19 -0.04 0.97 0.75 2axkA8 VAL 6 HG23 0.02 0.11 -0.27 -0.04 0.95 0.77 2axkA8 LYS 7 H 0.00 0.21 0.08 -0.55 8.42 8.16 2axkA8 LYS 7 HA 0.00 0.13 0.76 -0.75 4.32 4.46 2axkA8 LYS 7 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 2axkA8 LYS 7 HB3 0.00 0.13 0.07 -0.04 1.79 1.95 2axkA8 LYS 7 HG2 0.00 0.02 -0.04 -0.04 1.46 1.41 2axkA8 LYS 7 HG3 0.00 -0.04 0.03 -0.04 1.46 1.42 2axkA8 LYS 7 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2axkA8 LYS 7 HD3 0.00 0.03 0.00 -0.04 1.68 1.67 2axkA8 LYS 7 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2axkA8 LYS 7 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2axkA8 CYS 8 H 0.00 0.57 0.16 -0.55 8.50 8.69 2axkA8 CYS 8 HA 0.01 0.14 0.53 -0.75 4.58 4.50 2axkA8 CYS 8 HB2 0.01 -0.11 -0.21 -0.04 2.97 2.62 2axkA8 CYS 8 HB3 0.01 0.00 -0.24 -0.04 2.97 2.70 2axkA8 SER 9 H 0.01 0.23 0.14 -0.55 8.46 8.29 2axkA8 SER 9 HA 0.01 0.25 0.80 -0.75 4.49 4.79 2axkA8 SER 9 HB2 0.01 0.01 0.19 -0.04 3.95 4.11 2axkA8 SER 9 HB3 0.00 0.06 0.04 -0.04 3.93 4.00 2axkA8 GLY 10 H 0.01 0.04 -0.23 -0.55 8.43 7.70 2axkA8 GLY 10 HA2 0.01 0.10 0.36 -0.51 4.01 3.98 2axkA8 GLY 10 HA3 0.01 0.14 0.43 -0.51 4.01 4.08 2axkA8 SER 11 H 0.02 0.29 0.16 -0.55 8.46 8.38 2axkA8 SER 11 HA 0.02 0.05 0.34 -0.75 4.49 4.15 2axkA8 SER 11 HB2 0.02 0.10 0.14 -0.04 3.95 4.18 2axkA8 SER 11 HB3 0.03 0.23 0.15 -0.04 3.93 4.30 2axkA8 SER 12 H 0.01 0.08 -0.24 -0.55 8.46 7.77 2axkA8 SER 12 HA 0.02 0.14 0.20 -0.75 4.49 4.09 2axkA8 SER 12 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 2axkA8 SER 12 HB3 0.01 0.10 0.00 -0.04 3.93 4.00 2axkA8 LYS 13 H 0.01 0.13 -0.21 -0.55 8.42 7.80 2axkA8 LYS 13 HA 0.01 0.12 0.44 -0.75 4.32 4.14 2axkA8 LYS 13 HB2 0.01 0.06 0.01 -0.04 1.87 1.90 2axkA8 LYS 13 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 2axkA8 LYS 13 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 2axkA8 LYS 13 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 2axkA8 LYS 13 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 2axkA8 LYS 13 HD3 0.01 0.04 -0.10 -0.04 1.68 1.59 2axkA8 LYS 13 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 2axkA8 LYS 13 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 2axkA8 CYS 14 H 0.02 0.15 -0.50 -0.55 8.50 7.61 2axkA8 CYS 14 HA 0.02 0.08 0.31 -0.75 4.58 4.24 2axkA8 CYS 14 HB2 0.02 0.14 0.04 -0.04 2.97 3.12 2axkA8 CYS 14 HB3 0.01 -0.05 -0.08 -0.04 2.97 2.82 2axkA8 VAL 15 H 0.02 0.59 -0.00 -0.55 8.24 8.30 2axkA8 VAL 15 HA 0.03 -0.03 0.20 -0.75 4.13 3.58 2axkA8 VAL 15 HB 0.03 -0.04 0.10 -0.04 2.12 2.17 2axkA8 VAL 15 HG13 0.02 0.08 0.07 -0.04 0.97 1.09 2axkA8 VAL 15 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 2axkA8 LYS 16 H 0.02 0.37 -0.44 -0.55 8.42 7.81 2axkA8 LYS 16 HA 0.02 0.07 0.40 -0.75 4.32 4.05 2axkA8 LYS 16 HB2 0.01 0.01 0.09 -0.04 1.87 1.94 2axkA8 LYS 16 HB3 0.01 0.06 0.16 -0.04 1.79 1.98 2axkA8 LYS 16 HG2 0.01 0.01 -0.26 -0.04 1.46 1.17 2axkA8 LYS 16 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.42 2axkA8 LYS 16 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2axkA8 LYS 16 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 2axkA8 LYS 16 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2axkA8 LYS 16 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2axkA8 ILE 17 H 0.02 0.50 -0.07 -0.55 8.25 8.15 2axkA8 ILE 17 HA 0.00 0.08 0.44 -0.75 4.18 3.95 2axkA8 ILE 17 HB 0.01 0.03 0.12 -0.04 1.89 2.00 2axkA8 ILE 17 HG12 -0.01 0.01 0.01 -0.04 1.49 1.45 2axkA8 ILE 17 HG13 -0.02 -0.03 -0.02 -0.04 1.21 1.10 2axkA8 ILE 17 HG23 0.03 0.04 -0.02 -0.04 0.93 0.93 2axkA8 ILE 17 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.87 2axkA8 CYS 18 H 0.05 0.66 -0.16 -0.55 8.50 8.50 2axkA8 CYS 18 HA 0.20 -0.01 0.37 -0.75 4.58 4.38 2axkA8 CYS 18 HB2 0.08 0.05 -0.07 -0.04 2.97 2.99 2axkA8 CYS 18 HB3 0.07 0.11 -0.10 -0.04 2.97 3.01 2axkA8 ILE 19 H 0.05 0.28 -0.56 -0.55 8.25 7.47 2axkA8 ILE 19 HA 0.06 0.04 0.31 -0.75 4.18 3.84 2axkA8 ILE 19 HB 0.02 0.10 0.05 -0.04 1.89 2.02 2axkA8 ILE 19 HG12 0.03 0.05 -0.12 -0.04 1.49 1.41 2axkA8 ILE 19 HG13 0.03 0.33 0.18 -0.04 1.21 1.72 2axkA8 ILE 19 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 2axkA8 ILE 19 HD13 0.02 -0.05 0.01 -0.04 0.88 0.82 2axkA8 ASP 20 H 0.01 0.15 -0.24 -0.55 8.40 7.77 2axkA8 ASP 20 HA -0.01 0.10 0.31 -0.75 4.63 4.27 2axkA8 ASP 20 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.74 2axkA8 ASP 20 HB3 -0.03 0.01 0.10 -0.04 2.70 2.75 2axkA8 ARG 21 H -0.06 0.55 -0.07 -0.55 8.46 8.32 2axkA8 ARG 21 HA -0.22 0.03 0.47 -0.75 4.34 3.87 2axkA8 ARG 21 HB2 -0.24 -0.02 0.12 -0.04 1.90 1.72 2axkA8 ARG 21 HB3 -0.99 -0.04 -0.05 -0.04 1.80 0.67 2axkA8 ARG 21 HG2 -0.22 -0.01 0.01 -0.04 1.67 1.41 2axkA8 ARG 21 HG3 -0.12 0.02 0.02 -0.04 1.67 1.54 2axkA8 ARG 21 HD2 -0.02 -0.05 -0.17 -0.04 3.22 2.95 2axkA8 ARG 21 HD3 -0.15 -0.02 -0.05 -0.04 3.22 2.96 2axkA8 TYR 22 H 0.01 0.30 -0.29 -0.55 8.29 7.76 2axkA8 TYR 22 HA -0.01 0.19 0.75 -0.75 4.56 4.74 2axkA8 TYR 22 HB2 -0.01 -0.12 0.28 -0.04 3.06 3.17 2axkA8 TYR 22 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.02 2axkA8 TYR 22 HD2 -0.01 0.07 0.02 -0.04 7.15 7.18 2axkA8 TYR 22 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.70 2axkA8 ASN 23 H 0.20 -0.15 0.24 -0.55 8.53 8.27 2axkA8 ASN 23 HA 0.05 0.25 0.72 -0.75 4.76 5.03 2axkA8 ASN 23 HB2 0.06 0.15 -0.20 -0.04 2.88 2.84 2axkA8 ASN 23 HB3 0.06 -0.10 -0.07 -0.04 2.79 2.63 2axkA8 ASN 23 HD21 0.03 0.10 0.08 -0.04 7.03 7.20 2axkA8 ASN 23 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 2axkA8 THR 24 H 0.09 -0.05 0.16 -0.55 8.28 7.94 2axkA8 THR 24 HA 0.03 0.24 0.38 -0.75 4.39 4.29 2axkA8 THR 24 HB 0.01 0.02 -0.06 -0.04 4.32 4.25 2axkA8 THR 24 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.01 2axkA8 ARG 25 H 0.03 0.14 0.12 -0.55 8.46 8.20 2axkA8 ARG 25 HA 0.03 0.27 0.77 -0.75 4.34 4.65 2axkA8 ARG 25 HB2 0.02 -0.01 0.13 -0.04 1.90 2.01 2axkA8 ARG 25 HB3 0.03 0.10 -0.16 -0.04 1.80 1.73 2axkA8 ARG 25 HG2 0.03 0.00 -0.16 -0.04 1.67 1.50 2axkA8 ARG 25 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 2axkA8 ARG 25 HD2 0.02 0.13 0.03 -0.04 3.22 3.36 2axkA8 ARG 25 HD3 0.03 -0.17 0.14 -0.04 3.22 3.18 2axkA8 GLY 26 H 0.05 0.02 -0.10 -0.55 8.43 7.85 2axkA8 GLY 26 HA2 0.06 0.24 0.99 -0.51 4.01 4.78 2axkA8 GLY 26 HA3 0.08 0.14 0.40 -0.51 4.01 4.12 2axkA8 ALA 27 H 0.06 0.25 -0.02 -0.55 8.40 8.14 2axkA8 ALA 27 HA 0.05 0.36 1.13 -0.75 4.34 5.13 2axkA8 ALA 27 HB3 0.01 -0.03 -0.22 -0.04 1.41 1.13 2axkA8 LYS 28 H 0.08 0.80 0.38 -0.55 8.42 9.12 2axkA8 LYS 28 HA 0.07 0.12 0.98 -0.75 4.32 4.73 2axkA8 LYS 28 HB2 0.16 0.06 -0.10 -0.04 1.87 1.95 2axkA8 LYS 28 HB3 0.35 0.02 0.09 -0.04 1.79 2.20 2axkA8 LYS 28 HG2 0.08 0.02 -0.09 -0.04 1.46 1.43 2axkA8 LYS 28 HG3 0.08 -0.01 -0.51 -0.04 1.46 0.98 2axkA8 LYS 28 HD2 0.05 -0.18 0.14 -0.04 1.69 1.66 2axkA8 LYS 28 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2axkA8 LYS 28 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2axkA8 LYS 28 HE3 0.03 0.20 0.03 -0.04 2.99 3.21 2axkA8 CYS 29 H 0.04 0.13 0.12 -0.55 8.50 8.24 2axkA8 CYS 29 HA 0.02 0.16 0.72 -0.75 4.58 4.73 2axkA8 CYS 29 HB2 0.02 -0.09 -0.23 -0.04 2.97 2.63 2axkA8 CYS 29 HB3 0.02 0.01 0.12 -0.04 2.97 3.08 2axkA8 ILE 30 H 0.02 0.33 0.17 -0.55 8.25 8.22 2axkA8 ILE 30 HA 0.03 0.27 0.99 -0.75 4.18 4.72 2axkA8 ILE 30 HB 0.09 0.01 -0.20 -0.04 1.89 1.75 2axkA8 ILE 30 HG12 0.08 0.02 -0.04 -0.04 1.49 1.50 2axkA8 ILE 30 HG13 0.04 0.01 -0.27 -0.04 1.21 0.96 2axkA8 ILE 30 HG23 0.08 0.02 0.11 -0.04 0.93 1.09 2axkA8 ILE 30 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 2axkA8 ASN 31 H 0.02 0.19 0.17 -0.55 8.53 8.35 2axkA8 ASN 31 HA 0.01 0.25 0.58 -0.75 4.76 4.85 2axkA8 ASN 31 HB2 0.00 -0.03 0.14 -0.04 2.88 2.95 2axkA8 ASN 31 HB3 0.00 0.06 0.21 -0.04 2.79 3.03 2axkA8 ASN 31 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2axkA8 ASN 31 HD22 0.03 0.04 -0.01 -0.04 7.74 7.75 2axkA8 GLY 32 H 0.01 0.23 -0.73 -0.55 8.43 7.39 2axkA8 GLY 32 HA2 0.01 0.09 0.29 -0.51 4.01 3.88 2axkA8 GLY 32 HA3 0.00 0.21 0.66 -0.51 4.01 4.38 2axkA8 ARG 33 H 0.00 0.02 -0.49 -0.55 8.46 7.44 2axkA8 ARG 33 HA 0.00 0.10 1.03 -0.75 4.34 4.72 2axkA8 ARG 33 HB2 -0.01 0.00 -0.15 -0.04 1.90 1.70 2axkA8 ARG 33 HB3 -0.00 0.06 -0.33 -0.04 1.80 1.49 2axkA8 ARG 33 HG2 -0.01 0.07 -0.16 -0.04 1.67 1.52 2axkA8 ARG 33 HG3 -0.02 -0.03 -0.49 -0.04 1.67 1.09 2axkA8 ARG 33 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 2axkA8 ARG 33 HD3 -0.02 -0.16 -0.04 -0.04 3.22 2.96 2axkA8 CYS 34 H -0.00 0.68 0.24 -0.55 8.50 8.87 2axkA8 CYS 34 HA -0.01 0.07 0.54 -0.75 4.58 4.44 2axkA8 CYS 34 HB2 -0.00 -0.06 0.13 -0.04 2.97 3.00 2axkA8 CYS 34 HB3 -0.00 -0.01 -0.06 -0.04 2.97 2.85 2axkA8 THR 35 H -0.05 0.59 0.36 -0.55 8.28 8.64 2axkA8 THR 35 HA -0.19 0.26 1.10 -0.75 4.39 4.81 2axkA8 THR 35 HB -0.22 -0.02 0.22 -0.04 4.32 4.27 2axkA8 THR 35 HG23 -0.50 0.02 -0.13 -0.04 1.22 0.57 2axkA8 CYS 36 H -0.26 0.99 0.31 -0.55 8.50 8.99 2axkA8 CYS 36 HA -0.12 0.11 0.82 -0.75 4.58 4.64 2axkA8 CYS 36 HB2 -0.20 0.00 0.11 -0.04 2.97 2.84 2axkA8 CYS 36 HB3 -0.08 -0.05 -0.18 -0.04 2.97 2.62 2axkA8 TYR 37 H 0.07 0.85 0.28 -0.55 8.29 8.94 2axkA8 TYR 37 HA -0.03 0.15 0.91 -0.75 4.56 4.83 2axkA8 TYR 37 HB2 -0.01 0.04 0.27 -0.04 3.06 3.32 2axkA8 TYR 37 HB3 -0.01 -0.01 0.09 -0.04 2.98 3.01 2axkA8 TYR 37 HD2 -0.01 0.10 0.03 -0.04 7.15 7.22 2axkA8 TYR 37 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.74 2axkA8 PRO 38 HA 0.02 0.01 0.25 -0.51 4.44 4.21 2axkA8 PRO 38 HB2 -0.00 0.07 0.05 -0.04 2.28 2.35 2axkA8 PRO 38 HB3 -0.01 0.02 -0.00 -0.04 2.02 1.99 2axkA8 PRO 38 HG2 -0.07 0.07 0.03 -0.04 2.03 2.02 2axkA8 PRO 38 HG3 -0.08 -0.04 -0.10 -0.04 2.03 1.78 2axkA8 PRO 38 HD2 -0.00 0.11 0.13 -0.04 3.68 3.88 2axkA8 PRO 38 HD3 -0.08 0.51 0.09 -0.04 3.65 4.13