============================================================================= 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 9.619 -2.645 9.219 -99.200 -91.000 PHE 24 1.000 11.354 7.918 12.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axhA17 SER 1 HA -0.00 -0.06 0.19 -0.75 4.49 3.86 1axhA17 SER 1 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.90 1axhA17 SER 1 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 1axhA17 PRO 2 HA -0.00 0.07 0.50 -0.51 4.44 4.50 1axhA17 PRO 2 HB2 0.00 0.00 0.17 -0.04 2.28 2.41 1axhA17 PRO 2 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.06 1axhA17 PRO 2 HG2 -0.00 0.00 0.14 -0.04 2.03 2.13 1axhA17 PRO 2 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.06 1axhA17 PRO 2 HD2 -0.00 0.22 0.10 -0.04 3.68 3.96 1axhA17 PRO 2 HD3 -0.00 0.02 0.14 -0.04 3.65 3.76 1axhA17 THR 3 H -0.00 0.36 0.20 -0.55 8.28 8.29 1axhA17 THR 3 HA 0.00 0.14 0.75 -0.75 4.39 4.53 1axhA17 THR 3 HB -0.00 0.04 -0.25 -0.04 4.32 4.07 1axhA17 THR 3 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 1axhA17 CYS 4 H 0.00 0.06 0.08 -0.55 8.50 8.09 1axhA17 CYS 4 HA 0.00 0.12 0.30 -0.75 4.58 4.25 1axhA17 CYS 4 HB2 0.00 -0.04 -0.44 -0.04 2.97 2.45 1axhA17 CYS 4 HB3 0.00 0.04 -0.04 -0.04 2.97 2.93 1axhA17 ILE 5 H -0.01 0.47 0.24 -0.55 8.25 8.40 1axhA17 ILE 5 HA -0.02 0.19 0.59 -0.75 4.18 4.19 1axhA17 ILE 5 HB -0.03 -0.12 0.16 -0.04 1.89 1.86 1axhA17 ILE 5 HG12 -0.04 0.36 0.06 -0.04 1.49 1.82 1axhA17 ILE 5 HG13 -0.02 0.04 0.03 -0.04 1.21 1.22 1axhA17 ILE 5 HG23 -0.04 0.06 -0.48 -0.04 0.93 0.43 1axhA17 ILE 5 HD13 -0.03 -0.06 0.12 -0.04 0.88 0.87 1axhA17 PRO 6 HA -0.01 -0.04 0.40 -0.51 4.44 4.28 1axhA17 PRO 6 HB2 -0.01 0.09 -0.00 -0.04 2.28 2.31 1axhA17 PRO 6 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1axhA17 PRO 6 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 1axhA17 PRO 6 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1axhA17 PRO 6 HD2 -0.02 0.04 0.25 -0.04 3.68 3.91 1axhA17 PRO 6 HD3 -0.01 0.55 0.35 -0.04 3.65 4.50 1axhA17 SER 7 H -0.01 0.09 0.13 -0.55 8.46 8.13 1axhA17 SER 7 HA -0.01 0.17 0.40 -0.75 4.49 4.30 1axhA17 SER 7 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1axhA17 SER 7 HB3 -0.01 0.12 0.09 -0.04 3.93 4.09 1axhA17 GLY 8 H -0.02 0.31 0.39 -0.55 8.43 8.56 1axhA17 GLY 8 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.81 1axhA17 GLY 8 HA3 -0.01 0.18 0.86 -0.51 4.01 4.53 1axhA17 GLN 9 H -0.02 0.54 -0.04 -0.55 8.47 8.40 1axhA17 GLN 9 HA -0.03 0.13 0.67 -0.75 4.36 4.38 1axhA17 GLN 9 HB2 -0.02 0.09 0.06 -0.04 2.15 2.23 1axhA17 GLN 9 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.92 1axhA17 GLN 9 HG2 -0.02 0.03 0.06 -0.04 2.40 2.43 1axhA17 GLN 9 HG3 -0.02 -0.01 0.10 -0.04 2.39 2.42 1axhA17 GLN 9 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1axhA17 GLN 9 HE22 -0.01 0.00 -0.10 -0.04 7.69 7.53 1axhA17 PRO 10 HA -0.09 0.20 0.78 -0.51 4.44 4.82 1axhA17 PRO 10 HB2 -0.08 0.01 0.02 -0.04 2.28 2.19 1axhA17 PRO 10 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.01 1axhA17 PRO 10 HG2 -0.05 0.03 0.14 -0.04 2.03 2.11 1axhA17 PRO 10 HG3 -0.04 0.00 0.10 -0.04 2.03 2.06 1axhA17 PRO 10 HD2 -0.04 0.11 0.23 -0.04 3.68 3.94 1axhA17 PRO 10 HD3 -0.03 0.14 0.25 -0.04 3.65 3.96 1axhA17 CYS 11 H -0.14 0.42 0.03 -0.55 8.50 8.26 1axhA17 CYS 11 HA -0.11 0.22 0.85 -0.75 4.58 4.79 1axhA17 CYS 11 HB2 -0.07 0.00 -0.17 -0.04 2.97 2.68 1axhA17 CYS 11 HB3 -0.07 0.03 -0.32 -0.04 2.97 2.57 1axhA17 PRO 12 HA -0.39 0.11 0.52 -0.51 4.44 4.17 1axhA17 PRO 12 HB2 -1.74 0.01 -0.02 -0.04 2.28 0.50 1axhA17 PRO 12 HB3 -0.44 0.05 0.08 -0.04 2.02 1.66 1axhA17 PRO 12 HG2 -0.33 -0.04 0.11 -0.04 2.03 1.73 1axhA17 PRO 12 HG3 -0.20 0.09 0.08 -0.04 2.03 1.96 1axhA17 PRO 12 HD2 -0.12 0.09 0.21 -0.04 3.68 3.81 1axhA17 PRO 12 HD3 -0.14 0.25 0.19 -0.04 3.65 3.91 1axhA17 TYR 13 H -0.23 0.20 0.05 -0.55 8.29 7.75 1axhA17 TYR 13 HA -0.02 0.26 0.76 -0.75 4.56 4.81 1axhA17 TYR 13 HB2 -0.01 -0.16 -0.02 -0.04 3.06 2.83 1axhA17 TYR 13 HB3 -0.00 0.06 0.11 -0.04 2.98 3.10 1axhA17 TYR 13 HD2 -0.00 0.02 -0.05 -0.04 7.15 7.08 1axhA17 TYR 13 HE2 0.00 0.04 -0.04 -0.04 6.85 6.81 1axhA17 ASN 14 H 0.12 0.25 0.11 -0.55 8.53 8.46 1axhA17 ASN 14 HA 0.02 0.05 0.26 -0.75 4.76 4.34 1axhA17 ASN 14 HB2 0.04 0.03 0.06 -0.04 2.88 2.98 1axhA17 ASN 14 HB3 0.03 0.16 0.25 -0.04 2.79 3.19 1axhA17 ASN 14 HD21 0.03 0.05 0.09 -0.04 7.03 7.16 1axhA17 ASN 14 HD22 0.05 0.04 0.04 -0.04 7.74 7.83 1axhA17 GLU 15 H 0.13 -0.06 -0.61 -0.55 8.60 7.51 1axhA17 GLU 15 HA 0.03 0.23 0.67 -0.75 4.29 4.47 1axhA17 GLU 15 HB2 0.03 -0.08 0.03 -0.04 2.09 2.03 1axhA17 GLU 15 HB3 0.03 0.04 -0.08 -0.04 1.99 1.94 1axhA17 GLU 15 HG2 0.01 0.05 0.10 -0.04 2.34 2.46 1axhA17 GLU 15 HG3 0.01 0.01 0.00 -0.04 2.34 2.31 1axhA17 ASN 16 H 0.10 0.28 -0.30 -0.55 8.53 8.07 1axhA17 ASN 16 HA 0.05 0.23 0.74 -0.75 4.76 5.03 1axhA17 ASN 16 HB2 0.20 -0.10 0.05 -0.04 2.88 2.98 1axhA17 ASN 16 HB3 0.02 -0.00 0.12 -0.04 2.79 2.89 1axhA17 ASN 16 HD21 -0.01 -0.04 0.10 -0.04 7.03 7.04 1axhA17 ASN 16 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 1axhA17 CYS 17 H 0.02 0.15 -0.57 -0.55 8.50 7.56 1axhA17 CYS 17 HA -0.01 0.24 0.78 -0.75 4.58 4.84 1axhA17 CYS 17 HB2 0.00 0.09 -0.25 -0.04 2.97 2.77 1axhA17 CYS 17 HB3 -0.00 -0.35 -0.14 -0.04 2.97 2.43 1axhA17 CYS 18 H -0.01 0.69 0.04 -0.55 8.50 8.68 1axhA17 CYS 18 HA 0.00 0.09 0.30 -0.75 4.58 4.22 1axhA17 CYS 18 HB2 -0.01 -0.04 -0.02 -0.04 2.97 2.86 1axhA17 CYS 18 HB3 -0.00 0.03 -0.08 -0.04 2.97 2.88 1axhA17 SER 19 H -0.00 0.08 -0.17 -0.55 8.46 7.83 1axhA17 SER 19 HA 0.00 0.22 0.66 -0.75 4.49 4.62 1axhA17 SER 19 HB2 0.00 0.03 0.11 -0.04 3.95 4.06 1axhA17 SER 19 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 1axhA17 GLN 20 H 0.00 0.03 -0.76 -0.55 8.47 7.20 1axhA17 GLN 20 HA 0.01 0.12 0.31 -0.75 4.36 4.04 1axhA17 GLN 20 HB2 0.01 0.13 -0.50 -0.04 2.15 1.75 1axhA17 GLN 20 HB3 0.01 -0.07 0.17 -0.04 2.02 2.09 1axhA17 GLN 20 HG2 0.01 -0.06 0.00 -0.04 2.40 2.31 1axhA17 GLN 20 HG3 0.01 0.00 0.15 -0.04 2.39 2.51 1axhA17 GLN 20 HE21 0.01 -0.05 0.07 -0.04 6.97 6.96 1axhA17 GLN 20 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1axhA17 SER 21 H 0.00 -0.07 -0.69 -0.55 8.46 7.16 1axhA17 SER 21 HA 0.01 0.17 0.92 -0.75 4.49 4.84 1axhA17 SER 21 HB2 0.00 -0.10 0.00 -0.04 3.95 3.82 1axhA17 SER 21 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 1axhA17 CYS 22 H 0.01 0.21 0.18 -0.55 8.50 8.34 1axhA17 CYS 22 HA -0.04 0.26 0.99 -0.75 4.58 5.04 1axhA17 CYS 22 HB2 -0.00 -0.13 -0.08 -0.04 2.97 2.71 1axhA17 CYS 22 HB3 -0.07 0.11 -0.16 -0.04 2.97 2.80 1axhA17 THR 23 H -0.08 0.58 0.26 -0.55 8.28 8.49 1axhA17 THR 23 HA 0.03 0.18 0.71 -0.75 4.39 4.56 1axhA17 THR 23 HB 0.02 0.08 -0.14 -0.04 4.32 4.23 1axhA17 THR 23 HG23 -0.02 -0.04 -0.31 -0.04 1.22 0.81 1axhA17 PHE 24 H 0.14 0.19 0.13 -0.55 8.34 8.25 1axhA17 PHE 24 HA -0.01 0.32 1.18 -0.75 4.62 5.37 1axhA17 PHE 24 HB2 -0.00 -0.08 0.06 -0.04 3.15 3.08 1axhA17 PHE 24 HB3 -0.00 -0.01 -0.02 -0.04 3.06 2.98 1axhA17 PHE 24 HD2 -0.00 0.01 -0.18 -0.04 7.28 7.06 1axhA17 PHE 24 HE2 -0.01 0.14 -0.18 -0.04 7.38 7.30 1axhA17 PHE 24 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1axhA17 LYS 25 H 0.06 0.46 0.19 -0.55 8.42 8.58 1axhA17 LYS 25 HA 0.07 0.17 0.92 -0.75 4.32 4.73 1axhA17 LYS 25 HB2 0.01 -0.07 -0.13 -0.04 1.87 1.64 1axhA17 LYS 25 HB3 0.02 0.03 -0.15 -0.04 1.79 1.65 1axhA17 LYS 25 HG2 0.03 0.02 0.08 -0.04 1.46 1.55 1axhA17 LYS 25 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1axhA17 LYS 25 HD2 0.02 0.09 -0.06 -0.04 1.69 1.69 1axhA17 LYS 25 HD3 0.02 -0.07 0.11 -0.04 1.68 1.71 1axhA17 LYS 25 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1axhA17 LYS 25 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1axhA17 GLU 26 H 0.04 0.14 0.17 -0.55 8.60 8.40 1axhA17 GLU 26 HA 0.06 0.14 0.89 -0.75 4.29 4.63 1axhA17 GLU 26 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 1axhA17 GLU 26 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 1axhA17 GLU 26 HG2 0.01 0.00 -0.00 -0.04 2.34 2.32 1axhA17 GLU 26 HG3 0.02 0.27 0.18 -0.04 2.34 2.77 1axhA17 ASN 27 H 0.03 0.53 0.27 -0.55 8.53 8.81 1axhA17 ASN 27 HA 0.01 0.23 0.73 -0.75 4.76 4.99 1axhA17 ASN 27 HB2 0.01 -0.31 0.08 -0.04 2.88 2.63 1axhA17 ASN 27 HB3 0.01 0.09 0.09 -0.04 2.79 2.94 1axhA17 ASN 27 HD21 0.02 -0.08 -0.11 -0.04 7.03 6.82 1axhA17 ASN 27 HD22 0.04 0.00 -0.39 -0.04 7.74 7.35 1axhA17 GLU 28 H 0.01 0.17 0.18 -0.55 8.60 8.41 1axhA17 GLU 28 HA 0.01 0.23 0.68 -0.75 4.29 4.46 1axhA17 GLU 28 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 1axhA17 GLU 28 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1axhA17 GLU 28 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1axhA17 GLU 28 HG3 0.00 0.02 0.16 -0.04 2.34 2.49 1axhA17 ASN 29 H 0.01 -0.02 -0.04 -0.55 8.53 7.93 1axhA17 ASN 29 HA 0.00 0.16 0.43 -0.75 4.76 4.60 1axhA17 ASN 29 HB2 0.01 -0.03 0.09 -0.04 2.88 2.90 1axhA17 ASN 29 HB3 0.01 -0.04 -0.07 -0.04 2.79 2.65 1axhA17 ASN 29 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.91 1axhA17 ASN 29 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 1axhA17 GLY 30 H 0.01 0.03 -0.68 -0.55 8.43 7.24 1axhA17 GLY 30 HA2 0.01 0.08 0.19 -0.51 4.01 3.77 1axhA17 GLY 30 HA3 0.00 0.18 0.67 -0.51 4.01 4.36 1axhA17 ASN 31 H 0.02 -0.15 -0.11 -0.55 8.53 7.74 1axhA17 ASN 31 HA 0.01 0.28 0.83 -0.75 4.76 5.13 1axhA17 ASN 31 HB2 0.02 -0.09 -0.10 -0.04 2.88 2.67 1axhA17 ASN 31 HB3 0.04 -0.02 0.05 -0.04 2.79 2.82 1axhA17 ASN 31 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.87 1axhA17 ASN 31 HD22 0.01 0.03 -0.07 -0.04 7.74 7.68 1axhA17 THR 32 H 0.06 0.25 0.12 -0.55 8.28 8.17 1axhA17 THR 32 HA 0.11 0.12 0.97 -0.75 4.39 4.83 1axhA17 THR 32 HB 0.01 -0.03 -0.22 -0.04 4.32 4.04 1axhA17 THR 32 HG23 -0.11 -0.00 -0.04 -0.04 1.22 1.03 1axhA17 VAL 33 H 0.14 0.46 0.25 -0.55 8.24 8.54 1axhA17 VAL 33 HA 0.12 0.21 0.93 -0.75 4.13 4.63 1axhA17 VAL 33 HB -0.05 0.05 -0.02 -0.04 2.12 2.06 1axhA17 VAL 33 HG13 -0.06 0.05 0.11 -0.04 0.97 1.03 1axhA17 VAL 33 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.72 1axhA17 LYS 34 H -0.30 0.18 0.22 -0.55 8.42 7.97 1axhA17 LYS 34 HA -0.56 0.24 1.30 -0.75 4.32 4.54 1axhA17 LYS 34 HB2 -0.53 -0.03 0.21 -0.04 1.87 1.48 1axhA17 LYS 34 HB3 -0.39 0.07 0.09 -0.04 1.79 1.51 1axhA17 LYS 34 HG2 -0.78 0.06 -0.17 -0.04 1.46 0.53 1axhA17 LYS 34 HG3 -3.38 -0.08 -0.23 -0.04 1.46 -2.27 1axhA17 LYS 34 HD2 -0.49 -0.05 -0.04 -0.04 1.69 1.07 1axhA17 LYS 34 HD3 -0.34 0.14 -0.03 -0.04 1.68 1.41 1axhA17 LYS 34 HE2 -0.04 -0.06 -0.15 -0.04 2.99 2.69 1axhA17 LYS 34 HE3 0.27 -0.04 -0.14 -0.04 2.99 3.04 1axhA17 ARG 35 H -0.17 0.37 0.19 -0.55 8.46 8.29 1axhA17 ARG 35 HA -0.10 0.18 1.02 -0.75 4.34 4.69 1axhA17 ARG 35 HB2 -0.05 -0.08 -0.14 -0.04 1.90 1.59 1axhA17 ARG 35 HB3 -0.05 -0.02 -0.06 -0.04 1.80 1.63 1axhA17 ARG 35 HG2 -0.04 0.14 -0.31 -0.04 1.67 1.41 1axhA17 ARG 35 HG3 -0.08 -0.04 -0.72 -0.04 1.67 0.79 1axhA17 ARG 35 HD2 -0.03 -0.07 -0.26 -0.04 3.22 2.82 1axhA17 ARG 35 HD3 -0.02 -0.02 -0.18 -0.04 3.22 2.95 1axhA17 CYS 36 H -0.04 0.31 0.15 -0.55 8.50 8.37 1axhA17 CYS 36 HA -0.04 0.21 1.02 -0.75 4.58 5.02 1axhA17 CYS 36 HB2 -0.03 0.12 -0.15 -0.04 2.97 2.87 1axhA17 CYS 36 HB3 -0.02 -0.15 -0.24 -0.04 2.97 2.51 1axhA17 ASP 37 H -0.02 0.49 0.07 -0.55 8.40 8.40 1axhA17 ASP 37 HA -0.01 0.08 0.11 -0.75 4.63 4.06 1axhA17 ASP 37 HB2 -0.00 0.07 -0.01 -0.04 2.71 2.73 1axhA17 ASP 37 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69