============================================================================= 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 -5.832 -2.458 -5.830 -99.200 -91.000 TYR 36 0.840 0.259 -5.884 5.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2axkA9 ILE 2 H -0.18 0.34 0.15 -0.55 8.25 8.01 2axkA9 ILE 2 HA -0.19 -0.04 0.23 -0.75 4.18 3.43 2axkA9 ILE 2 HB -0.17 -0.05 0.12 -0.04 1.89 1.75 2axkA9 ILE 2 HG12 -0.32 0.01 0.02 -0.04 1.49 1.16 2axkA9 ILE 2 HG13 -0.17 0.05 0.05 -0.04 1.21 1.09 2axkA9 ILE 2 HG23 -0.36 -0.02 -0.17 -0.04 0.93 0.33 2axkA9 ILE 2 HD13 -0.31 0.00 -0.02 -0.04 0.88 0.51 2axkA9 ASP 3 H -0.12 0.23 0.14 -0.55 8.40 8.10 2axkA9 ASP 3 HA -0.09 0.22 1.17 -0.75 4.63 5.17 2axkA9 ASP 3 HB2 -0.06 0.01 0.17 -0.04 2.71 2.79 2axkA9 ASP 3 HB3 -0.10 0.03 0.11 -0.04 2.70 2.71 2axkA9 THR 4 H -0.02 0.37 0.18 -0.55 8.28 8.26 2axkA9 THR 4 HA 0.01 0.20 0.50 -0.75 4.39 4.35 2axkA9 THR 4 HB 0.04 0.05 0.07 -0.04 4.32 4.44 2axkA9 THR 4 HG23 0.11 0.02 -0.09 -0.04 1.22 1.22 2axkA9 ASN 5 H -0.02 0.03 -0.43 -0.55 8.53 7.56 2axkA9 ASN 5 HA -0.01 -0.02 0.20 -0.75 4.76 4.17 2axkA9 ASN 5 HB2 -0.01 0.01 -0.09 -0.04 2.88 2.75 2axkA9 ASN 5 HB3 -0.00 0.22 0.15 -0.04 2.79 3.12 2axkA9 ASN 5 HD21 -0.00 0.05 0.06 -0.04 7.03 7.09 2axkA9 ASN 5 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 2axkA9 VAL 6 H -0.00 0.02 -0.18 -0.55 8.24 7.53 2axkA9 VAL 6 HA 0.01 0.23 0.88 -0.75 4.13 4.50 2axkA9 VAL 6 HB 0.01 -0.17 0.02 -0.04 2.12 1.94 2axkA9 VAL 6 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 2axkA9 VAL 6 HG23 0.02 0.12 -0.24 -0.04 0.95 0.80 2axkA9 LYS 7 H 0.00 0.22 0.09 -0.55 8.42 8.18 2axkA9 LYS 7 HA 0.01 0.08 0.63 -0.75 4.32 4.28 2axkA9 LYS 7 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 2axkA9 LYS 7 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 2axkA9 LYS 7 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.27 2axkA9 LYS 7 HG3 0.00 0.04 -0.00 -0.04 1.46 1.46 2axkA9 LYS 7 HD2 0.00 0.03 0.11 -0.04 1.69 1.80 2axkA9 LYS 7 HD3 0.01 -0.11 0.08 -0.04 1.68 1.62 2axkA9 LYS 7 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 2axkA9 LYS 7 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2axkA9 CYS 8 H 0.01 0.63 0.33 -0.55 8.50 8.92 2axkA9 CYS 8 HA 0.01 0.06 0.27 -0.75 4.58 4.17 2axkA9 CYS 8 HB2 0.02 -0.28 0.01 -0.04 2.97 2.68 2axkA9 CYS 8 HB3 0.02 0.01 -0.19 -0.04 2.97 2.76 2axkA9 SER 9 H 0.01 0.12 0.08 -0.55 8.46 8.12 2axkA9 SER 9 HA 0.01 0.28 0.75 -0.75 4.49 4.78 2axkA9 SER 9 HB2 0.01 0.11 0.06 -0.04 3.95 4.08 2axkA9 SER 9 HB3 0.01 -0.09 0.13 -0.04 3.93 3.93 2axkA9 GLY 10 H 0.01 0.19 -0.60 -0.55 8.43 7.48 2axkA9 GLY 10 HA2 0.01 0.14 0.25 -0.51 4.01 3.90 2axkA9 GLY 10 HA3 0.01 0.28 0.89 -0.51 4.01 4.68 2axkA9 SER 11 H 0.01 -0.02 -0.11 -0.55 8.46 7.79 2axkA9 SER 11 HA 0.02 -0.03 0.26 -0.75 4.49 3.99 2axkA9 SER 11 HB2 0.03 -0.01 0.06 -0.04 3.95 3.98 2axkA9 SER 11 HB3 0.02 0.03 -0.04 -0.04 3.93 3.89 2axkA9 SER 12 H 0.01 0.96 0.03 -0.55 8.46 8.92 2axkA9 SER 12 HA 0.02 0.09 0.24 -0.75 4.49 4.08 2axkA9 SER 12 HB2 0.01 0.10 0.15 -0.04 3.95 4.17 2axkA9 SER 12 HB3 0.01 0.03 0.04 -0.04 3.93 3.96 2axkA9 LYS 13 H 0.01 0.14 -0.45 -0.55 8.42 7.57 2axkA9 LYS 13 HA 0.01 0.13 0.30 -0.75 4.32 4.01 2axkA9 LYS 13 HB2 0.01 0.15 -0.03 -0.04 1.87 1.96 2axkA9 LYS 13 HB3 0.01 -0.15 -0.11 -0.04 1.79 1.50 2axkA9 LYS 13 HG2 0.01 0.04 -0.04 -0.04 1.46 1.42 2axkA9 LYS 13 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 2axkA9 LYS 13 HD2 0.00 0.05 -0.01 -0.04 1.69 1.69 2axkA9 LYS 13 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 2axkA9 LYS 13 HE2 0.01 -0.01 0.00 -0.04 2.99 2.94 2axkA9 LYS 13 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2axkA9 CYS 14 H 0.02 0.13 -0.48 -0.55 8.50 7.63 2axkA9 CYS 14 HA 0.03 0.08 0.28 -0.75 4.58 4.22 2axkA9 CYS 14 HB2 0.03 0.09 -0.12 -0.04 2.97 2.92 2axkA9 CYS 14 HB3 0.02 0.00 -0.04 -0.04 2.97 2.92 2axkA9 VAL 15 H 0.03 0.32 -0.23 -0.55 8.24 7.81 2axkA9 VAL 15 HA 0.04 -0.07 0.25 -0.75 4.13 3.60 2axkA9 VAL 15 HB 0.02 0.15 0.08 -0.04 2.12 2.33 2axkA9 VAL 15 HG13 0.03 -0.06 -0.03 -0.04 0.97 0.87 2axkA9 VAL 15 HG23 0.04 0.10 0.01 -0.04 0.95 1.05 2axkA9 LYS 16 H 0.02 0.44 -0.39 -0.55 8.42 7.93 2axkA9 LYS 16 HA 0.01 0.09 0.37 -0.75 4.32 4.05 2axkA9 LYS 16 HB2 0.01 -0.01 0.03 -0.04 1.87 1.87 2axkA9 LYS 16 HB3 0.01 0.07 0.15 -0.04 1.79 1.98 2axkA9 LYS 16 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 2axkA9 LYS 16 HG3 0.00 -0.00 -0.28 -0.04 1.46 1.14 2axkA9 LYS 16 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 2axkA9 LYS 16 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2axkA9 LYS 16 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 2axkA9 LYS 16 HE3 0.00 0.02 -0.02 -0.04 2.99 2.94 2axkA9 ILE 17 H 0.01 0.59 0.04 -0.55 8.25 8.34 2axkA9 ILE 17 HA -0.01 0.08 0.28 -0.75 4.18 3.78 2axkA9 ILE 17 HB -0.00 0.03 0.09 -0.04 1.89 1.97 2axkA9 ILE 17 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 2axkA9 ILE 17 HG13 -0.04 -0.01 -0.07 -0.04 1.21 1.05 2axkA9 ILE 17 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 2axkA9 ILE 17 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.85 2axkA9 CYS 18 H 0.03 0.59 -0.18 -0.55 8.50 8.39 2axkA9 CYS 18 HA 0.11 0.03 0.35 -0.75 4.58 4.31 2axkA9 CYS 18 HB2 0.07 0.06 0.03 -0.04 2.97 3.09 2axkA9 CYS 18 HB3 0.07 0.04 -0.12 -0.04 2.97 2.91 2axkA9 ILE 19 H 0.03 0.30 -0.62 -0.55 8.25 7.42 2axkA9 ILE 19 HA 0.05 -0.17 0.39 -0.75 4.18 3.70 2axkA9 ILE 19 HB 0.01 0.15 0.12 -0.04 1.89 2.13 2axkA9 ILE 19 HG12 0.03 0.16 0.01 -0.04 1.49 1.65 2axkA9 ILE 19 HG13 0.03 0.20 0.05 -0.04 1.21 1.46 2axkA9 ILE 19 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2axkA9 ILE 19 HD13 0.02 -0.05 0.02 -0.04 0.88 0.82 2axkA9 ASP 20 H -0.02 0.19 -0.15 -0.55 8.40 7.87 2axkA9 ASP 20 HA -0.03 0.07 0.29 -0.75 4.63 4.21 2axkA9 ASP 20 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.71 2axkA9 ASP 20 HB3 -0.05 0.02 0.11 -0.04 2.70 2.74 2axkA9 ARG 21 H -0.12 0.36 -0.26 -0.55 8.46 7.88 2axkA9 ARG 21 HA -0.26 0.06 0.48 -0.75 4.34 3.86 2axkA9 ARG 21 HB2 -0.39 0.02 0.08 -0.04 1.90 1.57 2axkA9 ARG 21 HB3 -1.11 -0.04 -0.06 -0.04 1.80 0.55 2axkA9 ARG 21 HG2 -0.25 -0.01 -0.01 -0.04 1.67 1.37 2axkA9 ARG 21 HG3 -0.16 -0.02 -0.04 -0.04 1.67 1.41 2axkA9 ARG 21 HD2 -0.09 -0.02 -0.14 -0.04 3.22 2.93 2axkA9 ARG 21 HD3 -0.16 -0.02 -0.06 -0.04 3.22 2.93 2axkA9 TYR 22 H -0.08 0.35 -0.28 -0.55 8.29 7.72 2axkA9 TYR 22 HA -0.00 0.21 0.94 -0.75 4.56 4.94 2axkA9 TYR 22 HB2 -0.01 -0.05 0.14 -0.04 3.06 3.10 2axkA9 TYR 22 HB3 -0.01 0.01 0.10 -0.04 2.98 3.04 2axkA9 TYR 22 HD2 -0.01 0.06 -0.03 -0.04 7.15 7.13 2axkA9 TYR 22 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 2axkA9 ASN 23 H 0.20 0.08 -0.03 -0.55 8.53 8.24 2axkA9 ASN 23 HA 0.06 0.18 0.61 -0.75 4.76 4.85 2axkA9 ASN 23 HB2 0.05 0.17 -0.10 -0.04 2.88 2.96 2axkA9 ASN 23 HB3 0.05 -0.08 0.09 -0.04 2.79 2.82 2axkA9 ASN 23 HD21 0.03 -0.01 0.00 -0.04 7.03 7.00 2axkA9 ASN 23 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.67 2axkA9 THR 24 H 0.05 0.31 0.11 -0.55 8.28 8.20 2axkA9 THR 24 HA 0.04 0.13 0.86 -0.75 4.39 4.67 2axkA9 THR 24 HB 0.05 -0.09 -0.13 -0.04 4.32 4.11 2axkA9 THR 24 HG23 0.05 -0.02 -0.31 -0.04 1.22 0.90 2axkA9 ARG 25 H 0.05 0.19 0.14 -0.55 8.46 8.28 2axkA9 ARG 25 HA 0.03 0.26 0.89 -0.75 4.34 4.77 2axkA9 ARG 25 HB2 0.02 0.01 0.19 -0.04 1.90 2.09 2axkA9 ARG 25 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 2axkA9 ARG 25 HG2 0.04 0.08 -0.05 -0.04 1.67 1.70 2axkA9 ARG 25 HG3 0.02 0.01 0.02 -0.04 1.67 1.69 2axkA9 ARG 25 HD2 0.04 -0.12 0.15 -0.04 3.22 3.25 2axkA9 ARG 25 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 2axkA9 GLY 26 H 0.06 0.01 -0.07 -0.55 8.43 7.89 2axkA9 GLY 26 HA2 0.05 0.06 0.51 -0.51 4.01 4.13 2axkA9 GLY 26 HA3 0.07 0.11 0.34 -0.51 4.01 4.02 2axkA9 ALA 27 H 0.07 0.23 0.18 -0.55 8.40 8.33 2axkA9 ALA 27 HA 0.13 0.20 0.91 -0.75 4.34 4.83 2axkA9 ALA 27 HB3 0.04 -0.03 -0.26 -0.04 1.41 1.13 2axkA9 LYS 28 H 0.11 0.73 0.34 -0.55 8.42 9.04 2axkA9 LYS 28 HA 0.07 0.11 0.76 -0.75 4.32 4.50 2axkA9 LYS 28 HB2 0.12 0.08 -0.29 -0.04 1.87 1.75 2axkA9 LYS 28 HB3 0.25 0.02 -0.05 -0.04 1.79 1.96 2axkA9 LYS 28 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 2axkA9 LYS 28 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 2axkA9 LYS 28 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.58 2axkA9 LYS 28 HD3 0.05 -0.03 -0.14 -0.04 1.68 1.51 2axkA9 LYS 28 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2axkA9 LYS 28 HE3 0.02 0.06 -0.03 -0.04 2.99 2.99 2axkA9 CYS 29 H 0.05 0.22 0.11 -0.55 8.50 8.33 2axkA9 CYS 29 HA 0.04 0.36 0.95 -0.75 4.58 5.17 2axkA9 CYS 29 HB2 0.02 -0.16 0.03 -0.04 2.97 2.82 2axkA9 CYS 29 HB3 0.02 0.09 0.18 -0.04 2.97 3.22 2axkA9 ILE 30 H 0.05 0.30 0.17 -0.55 8.25 8.22 2axkA9 ILE 30 HA 0.04 0.24 0.64 -0.75 4.18 4.35 2axkA9 ILE 30 HB 0.13 0.03 -0.05 -0.04 1.89 1.95 2axkA9 ILE 30 HG12 0.09 0.03 -0.05 -0.04 1.49 1.52 2axkA9 ILE 30 HG13 0.04 0.02 -0.24 -0.04 1.21 0.99 2axkA9 ILE 30 HG23 0.07 0.02 0.07 -0.04 0.93 1.05 2axkA9 ILE 30 HD13 0.03 0.01 0.02 -0.04 0.88 0.90 2axkA9 ASN 31 H 0.03 0.05 0.15 -0.55 8.53 8.21 2axkA9 ASN 31 HA 0.02 0.32 0.87 -0.75 4.76 5.22 2axkA9 ASN 31 HB2 0.02 0.02 -0.02 -0.04 2.88 2.85 2axkA9 ASN 31 HB3 0.01 -0.04 0.06 -0.04 2.79 2.78 2axkA9 ASN 31 HD21 0.01 -0.05 0.08 -0.04 7.03 7.02 2axkA9 ASN 31 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 2axkA9 GLY 32 H 0.02 0.07 -0.32 -0.55 8.43 7.65 2axkA9 GLY 32 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 2axkA9 GLY 32 HA3 0.01 0.30 0.83 -0.51 4.01 4.64 2axkA9 ARG 33 H 0.01 -0.00 -0.07 -0.55 8.46 7.84 2axkA9 ARG 33 HA 0.01 0.07 1.01 -0.75 4.34 4.67 2axkA9 ARG 33 HB2 0.00 0.04 -0.40 -0.04 1.90 1.49 2axkA9 ARG 33 HB3 0.00 0.07 -0.40 -0.04 1.80 1.44 2axkA9 ARG 33 HG2 0.00 -0.01 -0.19 -0.04 1.67 1.44 2axkA9 ARG 33 HG3 -0.01 0.04 -0.37 -0.04 1.67 1.29 2axkA9 ARG 33 HD2 -0.01 -0.21 -0.09 -0.04 3.22 2.87 2axkA9 ARG 33 HD3 -0.00 0.09 -0.21 -0.04 3.22 3.05 2axkA9 CYS 34 H 0.01 0.80 0.23 -0.55 8.50 8.99 2axkA9 CYS 34 HA 0.01 0.11 0.52 -0.75 4.58 4.47 2axkA9 CYS 34 HB2 0.01 -0.04 0.17 -0.04 2.97 3.06 2axkA9 CYS 34 HB3 0.01 0.01 -0.01 -0.04 2.97 2.94 2axkA9 THR 35 H 0.00 0.78 0.50 -0.55 8.28 9.01 2axkA9 THR 35 HA -0.14 0.17 1.01 -0.75 4.39 4.68 2axkA9 THR 35 HB -0.05 -0.02 0.18 -0.04 4.32 4.39 2axkA9 THR 35 HG23 -0.49 0.02 -0.15 -0.04 1.22 0.56 2axkA9 CYS 36 H -0.21 1.00 0.33 -0.55 8.50 9.08 2axkA9 CYS 36 HA -0.04 0.02 0.94 -0.75 4.58 4.74 2axkA9 CYS 36 HB2 -0.11 0.02 0.15 -0.04 2.97 2.99 2axkA9 CYS 36 HB3 -0.01 -0.01 -0.03 -0.04 2.97 2.88 2axkA9 TYR 37 H 0.13 0.68 0.31 -0.55 8.29 8.86 2axkA9 TYR 37 HA -0.01 0.22 0.97 -0.75 4.56 4.99 2axkA9 TYR 37 HB2 -0.00 -0.01 0.17 -0.04 3.06 3.18 2axkA9 TYR 37 HB3 -0.00 0.02 0.08 -0.04 2.98 3.04 2axkA9 TYR 37 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.04 2axkA9 TYR 37 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 2axkA9 PRO 38 HA 0.04 -0.07 0.41 -0.51 4.44 4.32 2axkA9 PRO 38 HB2 0.01 0.02 0.12 -0.04 2.28 2.38 2axkA9 PRO 38 HB3 0.02 0.40 0.24 -0.04 2.02 2.64 2axkA9 PRO 38 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 2axkA9 PRO 38 HG3 -0.03 -0.02 -0.06 -0.04 2.03 1.88 2axkA9 PRO 38 HD2 -0.01 0.11 0.12 -0.04 3.68 3.86 2axkA9 PRO 38 HD3 -0.07 0.31 -0.39 -0.04 3.65 3.46