============================================================================= 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 13 0.840 9.645 -3.218 8.738 -99.200 -91.000 PHE 24 1.000 11.114 7.918 12.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axhA13 SER 1 HA -0.00 -0.08 0.21 -0.75 4.49 3.87 1axhA13 SER 1 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 1axhA13 SER 1 HB3 -0.00 -0.00 -0.04 -0.04 3.93 3.84 1axhA13 PRO 2 HA -0.00 0.04 0.49 -0.51 4.44 4.46 1axhA13 PRO 2 HB2 -0.00 0.08 0.06 -0.04 2.28 2.38 1axhA13 PRO 2 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.06 1axhA13 PRO 2 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 1axhA13 PRO 2 HG3 -0.00 -0.02 0.06 -0.04 2.03 2.03 1axhA13 PRO 2 HD2 0.00 0.21 0.16 -0.04 3.68 4.01 1axhA13 PRO 2 HD3 -0.00 0.02 0.16 -0.04 3.65 3.78 1axhA13 THR 3 H -0.00 0.18 0.13 -0.55 8.28 8.04 1axhA13 THR 3 HA 0.00 0.13 0.55 -0.75 4.39 4.32 1axhA13 THR 3 HB 0.00 0.13 -0.27 -0.04 4.32 4.15 1axhA13 THR 3 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1axhA13 CYS 4 H 0.00 0.08 0.08 -0.55 8.50 8.12 1axhA13 CYS 4 HA 0.01 0.12 0.28 -0.75 4.58 4.23 1axhA13 CYS 4 HB2 0.00 -0.06 -0.41 -0.04 2.97 2.46 1axhA13 CYS 4 HB3 0.01 0.05 -0.02 -0.04 2.97 2.96 1axhA13 ILE 5 H -0.00 0.44 0.27 -0.55 8.25 8.41 1axhA13 ILE 5 HA -0.01 0.20 0.62 -0.75 4.18 4.23 1axhA13 ILE 5 HB -0.02 -0.16 0.15 -0.04 1.89 1.82 1axhA13 ILE 5 HG12 -0.04 0.35 0.08 -0.04 1.49 1.85 1axhA13 ILE 5 HG13 -0.02 0.05 0.04 -0.04 1.21 1.24 1axhA13 ILE 5 HG23 -0.04 0.07 -0.49 -0.04 0.93 0.43 1axhA13 ILE 5 HD13 -0.02 -0.05 0.12 -0.04 0.88 0.89 1axhA13 PRO 6 HA -0.01 -0.06 0.39 -0.51 4.44 4.25 1axhA13 PRO 6 HB2 -0.01 0.11 -0.00 -0.04 2.28 2.34 1axhA13 PRO 6 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1axhA13 PRO 6 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 1axhA13 PRO 6 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1axhA13 PRO 6 HD2 -0.01 0.05 0.26 -0.04 3.68 3.94 1axhA13 PRO 6 HD3 -0.01 0.52 0.33 -0.04 3.65 4.45 1axhA13 SER 7 H -0.01 0.08 0.12 -0.55 8.46 8.11 1axhA13 SER 7 HA -0.01 -0.04 0.23 -0.75 4.49 3.92 1axhA13 SER 7 HB2 -0.01 -0.15 0.05 -0.04 3.95 3.80 1axhA13 SER 7 HB3 -0.01 -0.03 0.14 -0.04 3.93 3.99 1axhA13 GLY 8 H -0.02 0.35 0.33 -0.55 8.43 8.55 1axhA13 GLY 8 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.86 1axhA13 GLY 8 HA3 -0.01 0.17 0.81 -0.51 4.01 4.47 1axhA13 GLN 9 H -0.02 0.49 -0.19 -0.55 8.47 8.20 1axhA13 GLN 9 HA -0.02 0.13 0.67 -0.75 4.36 4.38 1axhA13 GLN 9 HB2 -0.02 0.11 0.03 -0.04 2.15 2.23 1axhA13 GLN 9 HB3 -0.03 0.02 -0.08 -0.04 2.02 1.89 1axhA13 GLN 9 HG2 -0.02 0.01 0.06 -0.04 2.40 2.41 1axhA13 GLN 9 HG3 -0.02 0.00 0.09 -0.04 2.39 2.43 1axhA13 GLN 9 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.84 1axhA13 GLN 9 HE22 -0.01 0.01 -0.14 -0.04 7.69 7.51 1axhA13 PRO 10 HA -0.08 0.16 0.71 -0.51 4.44 4.71 1axhA13 PRO 10 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 1axhA13 PRO 10 HB3 -0.06 -0.03 0.09 -0.04 2.02 1.98 1axhA13 PRO 10 HG2 -0.04 0.03 0.14 -0.04 2.03 2.11 1axhA13 PRO 10 HG3 -0.04 0.01 0.10 -0.04 2.03 2.06 1axhA13 PRO 10 HD2 -0.03 0.10 0.23 -0.04 3.68 3.93 1axhA13 PRO 10 HD3 -0.03 0.15 0.24 -0.04 3.65 3.97 1axhA13 CYS 11 H -0.12 0.46 0.18 -0.55 8.50 8.46 1axhA13 CYS 11 HA -0.09 0.21 0.86 -0.75 4.58 4.81 1axhA13 CYS 11 HB2 -0.06 -0.01 -0.16 -0.04 2.97 2.69 1axhA13 CYS 11 HB3 -0.06 -0.00 -0.26 -0.04 2.97 2.61 1axhA13 PRO 12 HA -0.37 0.12 0.51 -0.51 4.44 4.19 1axhA13 PRO 12 HB2 -1.62 0.01 -0.01 -0.04 2.28 0.63 1axhA13 PRO 12 HB3 -0.40 0.05 0.08 -0.04 2.02 1.71 1axhA13 PRO 12 HG2 -0.14 -0.07 0.13 -0.04 2.03 1.91 1axhA13 PRO 12 HG3 -0.12 0.10 0.09 -0.04 2.03 2.05 1axhA13 PRO 12 HD2 -0.08 0.08 0.19 -0.04 3.68 3.84 1axhA13 PRO 12 HD3 -0.11 0.25 0.20 -0.04 3.65 3.96 1axhA13 TYR 13 H -0.17 0.17 0.08 -0.55 8.29 7.82 1axhA13 TYR 13 HA -0.02 0.29 0.82 -0.75 4.56 4.89 1axhA13 TYR 13 HB2 -0.01 -0.18 -0.01 -0.04 3.06 2.81 1axhA13 TYR 13 HB3 -0.01 0.06 0.11 -0.04 2.98 3.11 1axhA13 TYR 13 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1axhA13 TYR 13 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.81 1axhA13 ASN 14 H 0.11 0.26 0.12 -0.55 8.53 8.48 1axhA13 ASN 14 HA 0.02 0.03 0.31 -0.75 4.76 4.37 1axhA13 ASN 14 HB2 0.04 0.06 0.06 -0.04 2.88 3.00 1axhA13 ASN 14 HB3 0.02 0.07 0.22 -0.04 2.79 3.06 1axhA13 ASN 14 HD21 0.03 0.03 0.09 -0.04 7.03 7.14 1axhA13 ASN 14 HD22 0.05 0.05 0.05 -0.04 7.74 7.84 1axhA13 GLU 15 H 0.13 -0.05 -0.63 -0.55 8.60 7.50 1axhA13 GLU 15 HA 0.03 0.26 0.74 -0.75 4.29 4.56 1axhA13 GLU 15 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 1axhA13 GLU 15 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 1axhA13 GLU 15 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 1axhA13 GLU 15 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 1axhA13 ASN 16 H 0.11 0.28 -0.27 -0.55 8.53 8.10 1axhA13 ASN 16 HA 0.05 0.25 0.78 -0.75 4.76 5.09 1axhA13 ASN 16 HB2 0.26 -0.09 0.04 -0.04 2.88 3.06 1axhA13 ASN 16 HB3 0.07 -0.01 0.13 -0.04 2.79 2.93 1axhA13 ASN 16 HD21 0.03 -0.04 0.09 -0.04 7.03 7.08 1axhA13 ASN 16 HD22 0.05 0.06 0.02 -0.04 7.74 7.82 1axhA13 CYS 17 H 0.03 0.14 -0.48 -0.55 8.50 7.63 1axhA13 CYS 17 HA -0.00 0.23 0.80 -0.75 4.58 4.86 1axhA13 CYS 17 HB2 0.00 0.09 -0.18 -0.04 2.97 2.84 1axhA13 CYS 17 HB3 -0.00 -0.39 -0.12 -0.04 2.97 2.42 1axhA13 CYS 18 H -0.00 0.66 0.03 -0.55 8.50 8.64 1axhA13 CYS 18 HA 0.00 0.11 0.28 -0.75 4.58 4.22 1axhA13 CYS 18 HB2 -0.00 -0.09 -0.02 -0.04 2.97 2.81 1axhA13 CYS 18 HB3 -0.00 0.05 -0.08 -0.04 2.97 2.89 1axhA13 SER 19 H -0.00 0.03 -0.18 -0.55 8.46 7.75 1axhA13 SER 19 HA 0.00 0.24 0.63 -0.75 4.49 4.61 1axhA13 SER 19 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 1axhA13 SER 19 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 1axhA13 GLN 20 H 0.00 -0.04 -0.68 -0.55 8.47 7.20 1axhA13 GLN 20 HA 0.01 0.07 0.28 -0.75 4.36 3.97 1axhA13 GLN 20 HB2 0.01 0.05 -0.56 -0.04 2.15 1.60 1axhA13 GLN 20 HB3 0.01 -0.03 0.22 -0.04 2.02 2.17 1axhA13 GLN 20 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1axhA13 GLN 20 HG3 0.01 -0.00 0.19 -0.04 2.39 2.55 1axhA13 GLN 20 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.82 1axhA13 GLN 20 HE22 0.01 0.02 -0.04 -0.04 7.69 7.63 1axhA13 SER 21 H 0.00 -0.11 -0.52 -0.55 8.46 7.28 1axhA13 SER 21 HA 0.01 0.23 0.95 -0.75 4.49 4.92 1axhA13 SER 21 HB2 0.00 -0.09 0.02 -0.04 3.95 3.84 1axhA13 SER 21 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 1axhA13 CYS 22 H 0.01 0.21 0.12 -0.55 8.50 8.28 1axhA13 CYS 22 HA -0.04 0.20 0.89 -0.75 4.58 4.88 1axhA13 CYS 22 HB2 -0.01 -0.14 -0.07 -0.04 2.97 2.72 1axhA13 CYS 22 HB3 -0.08 0.14 -0.20 -0.04 2.97 2.78 1axhA13 THR 23 H -0.07 0.57 0.21 -0.55 8.28 8.44 1axhA13 THR 23 HA 0.03 0.20 0.81 -0.75 4.39 4.67 1axhA13 THR 23 HB 0.02 0.05 -0.13 -0.04 4.32 4.22 1axhA13 THR 23 HG23 -0.02 -0.02 -0.30 -0.04 1.22 0.85 1axhA13 PHE 24 H 0.14 0.19 0.11 -0.55 8.34 8.22 1axhA13 PHE 24 HA -0.01 0.33 1.17 -0.75 4.62 5.36 1axhA13 PHE 24 HB2 -0.00 -0.07 0.06 -0.04 3.15 3.09 1axhA13 PHE 24 HB3 -0.00 -0.01 0.00 -0.04 3.06 3.01 1axhA13 PHE 24 HD2 -0.01 0.03 -0.19 -0.04 7.28 7.08 1axhA13 PHE 24 HE2 -0.01 0.13 -0.23 -0.04 7.38 7.23 1axhA13 PHE 24 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 1axhA13 LYS 25 H 0.06 0.38 0.21 -0.55 8.42 8.52 1axhA13 LYS 25 HA 0.07 0.16 0.87 -0.75 4.32 4.67 1axhA13 LYS 25 HB2 0.02 -0.04 -0.08 -0.04 1.87 1.73 1axhA13 LYS 25 HB3 0.02 -0.02 -0.07 -0.04 1.79 1.68 1axhA13 LYS 25 HG2 0.02 0.17 -0.04 -0.04 1.46 1.58 1axhA13 LYS 25 HG3 0.03 -0.03 0.12 -0.04 1.46 1.53 1axhA13 LYS 25 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 1axhA13 LYS 25 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1axhA13 LYS 25 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1axhA13 LYS 25 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1axhA13 GLU 26 H 0.04 0.15 0.18 -0.55 8.60 8.43 1axhA13 GLU 26 HA 0.06 0.17 0.99 -0.75 4.29 4.76 1axhA13 GLU 26 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1axhA13 GLU 26 HB3 0.02 -0.00 0.07 -0.04 1.99 2.04 1axhA13 GLU 26 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.29 1axhA13 GLU 26 HG3 0.02 0.24 0.15 -0.04 2.34 2.71 1axhA13 ASN 27 H 0.03 0.54 0.26 -0.55 8.53 8.81 1axhA13 ASN 27 HA 0.02 0.23 0.75 -0.75 4.76 5.00 1axhA13 ASN 27 HB2 0.01 -0.31 0.11 -0.04 2.88 2.65 1axhA13 ASN 27 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 1axhA13 ASN 27 HD21 0.02 -0.09 -0.08 -0.04 7.03 6.84 1axhA13 ASN 27 HD22 0.04 0.01 -0.34 -0.04 7.74 7.40 1axhA13 GLU 28 H 0.01 0.16 0.18 -0.55 8.60 8.41 1axhA13 GLU 28 HA 0.01 0.24 0.69 -0.75 4.29 4.47 1axhA13 GLU 28 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 1axhA13 GLU 28 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 1axhA13 GLU 28 HG2 0.00 0.03 0.15 -0.04 2.34 2.49 1axhA13 GLU 28 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 1axhA13 ASN 29 H 0.01 -0.02 -0.02 -0.55 8.53 7.96 1axhA13 ASN 29 HA 0.00 0.15 0.42 -0.75 4.76 4.58 1axhA13 ASN 29 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1axhA13 ASN 29 HB3 0.01 -0.05 -0.05 -0.04 2.79 2.65 1axhA13 ASN 29 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.91 1axhA13 ASN 29 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 1axhA13 GLY 30 H 0.01 0.02 -0.73 -0.55 8.43 7.19 1axhA13 GLY 30 HA2 0.00 0.08 0.19 -0.51 4.01 3.77 1axhA13 GLY 30 HA3 0.00 0.18 0.66 -0.51 4.01 4.34 1axhA13 ASN 31 H 0.01 -0.15 -0.12 -0.55 8.53 7.72 1axhA13 ASN 31 HA 0.01 0.28 0.83 -0.75 4.76 5.13 1axhA13 ASN 31 HB2 0.02 -0.11 -0.08 -0.04 2.88 2.68 1axhA13 ASN 31 HB3 0.04 0.01 0.04 -0.04 2.79 2.83 1axhA13 ASN 31 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 1axhA13 ASN 31 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1axhA13 THR 32 H 0.05 0.25 0.13 -0.55 8.28 8.16 1axhA13 THR 32 HA 0.11 0.16 0.97 -0.75 4.39 4.88 1axhA13 THR 32 HB -0.01 -0.02 -0.23 -0.04 4.32 4.02 1axhA13 THR 32 HG23 -0.18 -0.01 -0.06 -0.04 1.22 0.93 1axhA13 VAL 33 H 0.17 0.50 0.26 -0.55 8.24 8.61 1axhA13 VAL 33 HA 0.17 0.21 0.92 -0.75 4.13 4.68 1axhA13 VAL 33 HB -0.03 0.02 -0.06 -0.04 2.12 2.00 1axhA13 VAL 33 HG13 -0.05 0.05 0.09 -0.04 0.97 1.02 1axhA13 VAL 33 HG23 0.04 0.00 -0.21 -0.04 0.95 0.73 1axhA13 LYS 34 H -0.31 0.19 0.19 -0.55 8.42 7.94 1axhA13 LYS 34 HA -0.59 0.26 1.30 -0.75 4.32 4.54 1axhA13 LYS 34 HB2 -0.55 -0.03 0.20 -0.04 1.87 1.45 1axhA13 LYS 34 HB3 -0.39 0.07 0.04 -0.04 1.79 1.47 1axhA13 LYS 34 HG2 -0.75 0.06 -0.24 -0.04 1.46 0.49 1axhA13 LYS 34 HG3 -3.48 -0.08 -0.24 -0.04 1.46 -2.37 1axhA13 LYS 34 HD2 -0.38 -0.04 -0.05 -0.04 1.69 1.18 1axhA13 LYS 34 HD3 -0.32 0.13 -0.04 -0.04 1.68 1.41 1axhA13 LYS 34 HE2 -0.03 -0.06 -0.13 -0.04 2.99 2.73 1axhA13 LYS 34 HE3 0.08 -0.02 -0.19 -0.04 2.99 2.82 1axhA13 ARG 35 H -0.16 0.31 0.17 -0.55 8.46 8.23 1axhA13 ARG 35 HA -0.09 0.16 0.96 -0.75 4.34 4.61 1axhA13 ARG 35 HB2 -0.05 -0.06 -0.08 -0.04 1.90 1.67 1axhA13 ARG 35 HB3 -0.04 -0.06 0.00 -0.04 1.80 1.66 1axhA13 ARG 35 HG2 -0.04 0.13 -0.36 -0.04 1.67 1.35 1axhA13 ARG 35 HG3 -0.07 -0.11 -0.47 -0.04 1.67 0.99 1axhA13 ARG 35 HD2 -0.02 -0.10 -0.14 -0.04 3.22 2.92 1axhA13 ARG 35 HD3 -0.02 0.05 -0.09 -0.04 3.22 3.13 1axhA13 CYS 36 H -0.04 0.30 0.16 -0.55 8.50 8.37 1axhA13 CYS 36 HA -0.04 0.17 0.97 -0.75 4.58 4.93 1axhA13 CYS 36 HB2 -0.03 0.19 -0.14 -0.04 2.97 2.95 1axhA13 CYS 36 HB3 -0.02 -0.14 -0.28 -0.04 2.97 2.49 1axhA13 ASP 37 H -0.01 0.60 0.20 -0.55 8.40 8.64 1axhA13 ASP 37 HA -0.01 0.11 0.26 -0.75 4.63 4.25 1axhA13 ASP 37 HB2 -0.00 0.13 0.13 -0.04 2.71 2.93 1axhA13 ASP 37 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72