============================================================================= 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 9.473 -2.611 9.289 -99.200 -91.000 PHE 24 1.000 11.020 7.876 12.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axhA14 SER 1 HA -0.00 0.01 0.20 -0.75 4.49 3.95 1axhA14 SER 1 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1axhA14 SER 1 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 1axhA14 PRO 2 HA -0.00 0.13 0.49 -0.51 4.44 4.54 1axhA14 PRO 2 HB2 -0.00 0.03 0.24 -0.04 2.28 2.50 1axhA14 PRO 2 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 1axhA14 PRO 2 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1axhA14 PRO 2 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 1axhA14 PRO 2 HD2 -0.00 0.06 0.06 -0.04 3.68 3.76 1axhA14 PRO 2 HD3 -0.00 0.17 0.14 -0.04 3.65 3.91 1axhA14 THR 3 H -0.00 0.38 -0.38 -0.55 8.28 7.73 1axhA14 THR 3 HA -0.00 0.17 0.83 -0.75 4.39 4.63 1axhA14 THR 3 HB 0.00 -0.04 -0.10 -0.04 4.32 4.14 1axhA14 THR 3 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1axhA14 CYS 4 H -0.00 0.05 0.10 -0.55 8.50 8.10 1axhA14 CYS 4 HA -0.00 0.12 0.40 -0.75 4.58 4.34 1axhA14 CYS 4 HB2 -0.00 -0.03 -0.33 -0.04 2.97 2.57 1axhA14 CYS 4 HB3 0.00 0.02 -0.03 -0.04 2.97 2.92 1axhA14 ILE 5 H -0.01 0.46 0.23 -0.55 8.25 8.39 1axhA14 ILE 5 HA -0.02 0.20 0.54 -0.75 4.18 4.14 1axhA14 ILE 5 HB -0.03 -0.15 0.12 -0.04 1.89 1.78 1axhA14 ILE 5 HG12 -0.05 0.35 0.06 -0.04 1.49 1.81 1axhA14 ILE 5 HG13 -0.03 0.05 -0.01 -0.04 1.21 1.18 1axhA14 ILE 5 HG23 -0.04 0.06 -0.53 -0.04 0.93 0.37 1axhA14 ILE 5 HD13 -0.04 -0.05 0.09 -0.04 0.88 0.85 1axhA14 PRO 6 HA -0.01 -0.03 0.38 -0.51 4.44 4.27 1axhA14 PRO 6 HB2 -0.01 0.09 -0.00 -0.04 2.28 2.31 1axhA14 PRO 6 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 1axhA14 PRO 6 HG2 -0.01 -0.00 -0.00 -0.04 2.03 1.97 1axhA14 PRO 6 HG3 -0.01 0.06 0.05 -0.04 2.03 2.09 1axhA14 PRO 6 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1axhA14 PRO 6 HD3 -0.01 0.54 0.28 -0.04 3.65 4.41 1axhA14 SER 7 H -0.01 0.10 0.11 -0.55 8.46 8.12 1axhA14 SER 7 HA -0.02 -0.02 0.17 -0.75 4.49 3.87 1axhA14 SER 7 HB2 -0.01 0.27 0.05 -0.04 3.95 4.22 1axhA14 SER 7 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 1axhA14 GLY 8 H -0.02 0.38 0.27 -0.55 8.43 8.52 1axhA14 GLY 8 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.84 1axhA14 GLY 8 HA3 -0.01 0.16 0.74 -0.51 4.01 4.38 1axhA14 GLN 9 H -0.02 0.47 -0.28 -0.55 8.47 8.09 1axhA14 GLN 9 HA -0.03 0.13 0.66 -0.75 4.36 4.36 1axhA14 GLN 9 HB2 -0.02 0.24 0.01 -0.04 2.15 2.33 1axhA14 GLN 9 HB3 -0.03 0.05 -0.06 -0.04 2.02 1.94 1axhA14 GLN 9 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1axhA14 GLN 9 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 1axhA14 GLN 9 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1axhA14 GLN 9 HE22 -0.01 -0.03 -0.06 -0.04 7.69 7.56 1axhA14 PRO 10 HA -0.09 0.18 0.74 -0.51 4.44 4.76 1axhA14 PRO 10 HB2 -0.08 0.02 0.01 -0.04 2.28 2.19 1axhA14 PRO 10 HB3 -0.06 -0.02 0.11 -0.04 2.02 2.00 1axhA14 PRO 10 HG2 -0.05 0.03 0.13 -0.04 2.03 2.10 1axhA14 PRO 10 HG3 -0.04 0.00 0.10 -0.04 2.03 2.05 1axhA14 PRO 10 HD2 -0.04 0.10 0.21 -0.04 3.68 3.92 1axhA14 PRO 10 HD3 -0.03 0.14 0.24 -0.04 3.65 3.96 1axhA14 CYS 11 H -0.14 0.40 0.07 -0.55 8.50 8.30 1axhA14 CYS 11 HA -0.11 0.22 0.85 -0.75 4.58 4.79 1axhA14 CYS 11 HB2 -0.08 -0.02 -0.15 -0.04 2.97 2.68 1axhA14 CYS 11 HB3 -0.07 0.02 -0.29 -0.04 2.97 2.58 1axhA14 PRO 12 HA -0.41 0.11 0.50 -0.51 4.44 4.12 1axhA14 PRO 12 HB2 -1.78 0.01 -0.03 -0.04 2.28 0.44 1axhA14 PRO 12 HB3 -0.44 0.05 0.08 -0.04 2.02 1.66 1axhA14 PRO 12 HG2 -0.27 -0.03 0.09 -0.04 2.03 1.78 1axhA14 PRO 12 HG3 -0.18 0.09 0.07 -0.04 2.03 1.98 1axhA14 PRO 12 HD2 -0.13 0.08 0.19 -0.04 3.68 3.79 1axhA14 PRO 12 HD3 -0.14 0.25 0.20 -0.04 3.65 3.92 1axhA14 TYR 13 H -0.23 0.21 0.02 -0.55 8.29 7.75 1axhA14 TYR 13 HA -0.03 0.25 0.67 -0.75 4.56 4.70 1axhA14 TYR 13 HB2 -0.01 -0.14 -0.07 -0.04 3.06 2.80 1axhA14 TYR 13 HB3 -0.00 0.04 0.10 -0.04 2.98 3.08 1axhA14 TYR 13 HD2 -0.00 0.03 -0.07 -0.04 7.15 7.06 1axhA14 TYR 13 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 1axhA14 ASN 14 H 0.12 0.26 0.11 -0.55 8.53 8.48 1axhA14 ASN 14 HA 0.02 0.04 0.34 -0.75 4.76 4.41 1axhA14 ASN 14 HB2 0.04 0.06 0.05 -0.04 2.88 2.99 1axhA14 ASN 14 HB3 0.03 0.09 0.19 -0.04 2.79 3.06 1axhA14 ASN 14 HD21 0.03 0.04 0.08 -0.04 7.03 7.15 1axhA14 ASN 14 HD22 0.05 0.05 0.04 -0.04 7.74 7.83 1axhA14 GLU 15 H 0.13 -0.02 -0.62 -0.55 8.60 7.54 1axhA14 GLU 15 HA 0.03 0.24 0.66 -0.75 4.29 4.47 1axhA14 GLU 15 HB2 0.03 -0.08 0.02 -0.04 2.09 2.02 1axhA14 GLU 15 HB3 0.03 0.04 -0.01 -0.04 1.99 2.02 1axhA14 GLU 15 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.31 1axhA14 GLU 15 HG3 0.01 0.05 0.11 -0.04 2.34 2.47 1axhA14 ASN 16 H 0.07 0.30 -0.42 -0.55 8.53 7.93 1axhA14 ASN 16 HA 0.04 0.25 0.80 -0.75 4.76 5.10 1axhA14 ASN 16 HB2 0.16 -0.08 -0.10 -0.04 2.88 2.82 1axhA14 ASN 16 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1axhA14 ASN 16 HD21 -0.01 -0.06 0.07 -0.04 7.03 6.99 1axhA14 ASN 16 HD22 0.01 0.06 0.05 -0.04 7.74 7.82 1axhA14 CYS 17 H 0.02 0.12 -0.21 -0.55 8.50 7.88 1axhA14 CYS 17 HA -0.01 0.25 0.70 -0.75 4.58 4.76 1axhA14 CYS 17 HB2 -0.00 0.07 -0.12 -0.04 2.97 2.88 1axhA14 CYS 17 HB3 -0.00 -0.38 -0.09 -0.04 2.97 2.46 1axhA14 CYS 18 H -0.01 0.68 0.10 -0.55 8.50 8.72 1axhA14 CYS 18 HA -0.00 0.11 0.30 -0.75 4.58 4.24 1axhA14 CYS 18 HB2 -0.01 -0.06 -0.01 -0.04 2.97 2.85 1axhA14 CYS 18 HB3 -0.00 0.04 -0.07 -0.04 2.97 2.90 1axhA14 SER 19 H -0.00 0.06 -0.16 -0.55 8.46 7.81 1axhA14 SER 19 HA -0.00 0.21 0.62 -0.75 4.49 4.57 1axhA14 SER 19 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1axhA14 SER 19 HB3 -0.00 0.08 0.07 -0.04 3.93 4.04 1axhA14 GLN 20 H 0.00 0.03 -0.71 -0.55 8.47 7.24 1axhA14 GLN 20 HA 0.01 0.11 0.31 -0.75 4.36 4.03 1axhA14 GLN 20 HB2 0.01 0.23 0.28 -0.04 2.15 2.62 1axhA14 GLN 20 HB3 0.01 -0.05 0.19 -0.04 2.02 2.13 1axhA14 GLN 20 HG2 0.00 0.03 -0.57 -0.04 2.40 1.82 1axhA14 GLN 20 HG3 0.00 -0.01 -0.21 -0.04 2.39 2.14 1axhA14 GLN 20 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1axhA14 GLN 20 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1axhA14 SER 21 H -0.00 -0.06 -0.50 -0.55 8.46 7.35 1axhA14 SER 21 HA 0.01 0.21 0.97 -0.75 4.49 4.92 1axhA14 SER 21 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 1axhA14 SER 21 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 1axhA14 CYS 22 H 0.00 0.19 0.13 -0.55 8.50 8.27 1axhA14 CYS 22 HA -0.04 0.25 0.90 -0.75 4.58 4.94 1axhA14 CYS 22 HB2 -0.00 -0.14 -0.05 -0.04 2.97 2.73 1axhA14 CYS 22 HB3 -0.07 0.12 -0.18 -0.04 2.97 2.79 1axhA14 THR 23 H -0.07 0.57 0.21 -0.55 8.28 8.44 1axhA14 THR 23 HA 0.03 0.19 0.77 -0.75 4.39 4.63 1axhA14 THR 23 HB 0.02 0.06 -0.13 -0.04 4.32 4.23 1axhA14 THR 23 HG23 -0.02 -0.02 -0.32 -0.04 1.22 0.82 1axhA14 PHE 24 H 0.14 0.19 0.11 -0.55 8.34 8.23 1axhA14 PHE 24 HA -0.01 0.32 1.16 -0.75 4.62 5.34 1axhA14 PHE 24 HB2 0.00 -0.07 0.04 -0.04 3.15 3.07 1axhA14 PHE 24 HB3 -0.00 -0.01 -0.01 -0.04 3.06 3.00 1axhA14 PHE 24 HD2 -0.00 0.03 -0.17 -0.04 7.28 7.10 1axhA14 PHE 24 HE2 -0.00 0.10 -0.25 -0.04 7.38 7.19 1axhA14 PHE 24 HZ -0.01 -0.00 -0.06 -0.04 7.32 7.21 1axhA14 LYS 25 H 0.07 0.43 0.21 -0.55 8.42 8.58 1axhA14 LYS 25 HA 0.08 0.16 0.92 -0.75 4.32 4.72 1axhA14 LYS 25 HB2 0.02 -0.02 -0.03 -0.04 1.87 1.79 1axhA14 LYS 25 HB3 0.03 0.08 0.02 -0.04 1.79 1.87 1axhA14 LYS 25 HG2 0.03 0.06 -0.13 -0.04 1.46 1.37 1axhA14 LYS 25 HG3 0.01 -0.10 -0.27 -0.04 1.46 1.06 1axhA14 LYS 25 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 1axhA14 LYS 25 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 1axhA14 LYS 25 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1axhA14 LYS 25 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1axhA14 GLU 26 H 0.05 0.14 0.18 -0.55 8.60 8.43 1axhA14 GLU 26 HA 0.06 0.15 0.97 -0.75 4.29 4.72 1axhA14 GLU 26 HB2 0.03 -0.03 0.06 -0.04 2.09 2.11 1axhA14 GLU 26 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 1axhA14 GLU 26 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1axhA14 GLU 26 HG3 0.02 0.11 0.16 -0.04 2.34 2.59 1axhA14 ASN 27 H 0.03 0.55 0.28 -0.55 8.53 8.84 1axhA14 ASN 27 HA 0.02 0.23 0.76 -0.75 4.76 5.02 1axhA14 ASN 27 HB2 0.01 -0.30 0.13 -0.04 2.88 2.68 1axhA14 ASN 27 HB3 0.01 0.09 0.10 -0.04 2.79 2.96 1axhA14 ASN 27 HD21 0.02 -0.10 -0.07 -0.04 7.03 6.84 1axhA14 ASN 27 HD22 0.04 0.01 -0.33 -0.04 7.74 7.41 1axhA14 GLU 28 H 0.01 0.15 0.19 -0.55 8.60 8.40 1axhA14 GLU 28 HA 0.01 0.24 0.70 -0.75 4.29 4.48 1axhA14 GLU 28 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 1axhA14 GLU 28 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 1axhA14 GLU 28 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1axhA14 GLU 28 HG3 0.00 0.02 0.08 -0.04 2.34 2.41 1axhA14 ASN 29 H 0.01 -0.01 0.02 -0.55 8.53 8.00 1axhA14 ASN 29 HA 0.00 0.14 0.39 -0.75 4.76 4.54 1axhA14 ASN 29 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 1axhA14 ASN 29 HB3 0.01 -0.08 -0.03 -0.04 2.79 2.66 1axhA14 ASN 29 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1axhA14 ASN 29 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 1axhA14 GLY 30 H 0.01 -0.01 -0.73 -0.55 8.43 7.16 1axhA14 GLY 30 HA2 0.00 0.08 0.18 -0.51 4.01 3.76 1axhA14 GLY 30 HA3 0.00 0.19 0.72 -0.51 4.01 4.42 1axhA14 ASN 31 H 0.01 -0.15 -0.08 -0.55 8.53 7.77 1axhA14 ASN 31 HA 0.01 0.28 0.84 -0.75 4.76 5.14 1axhA14 ASN 31 HB2 0.02 -0.10 -0.08 -0.04 2.88 2.69 1axhA14 ASN 31 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1axhA14 ASN 31 HD21 0.02 0.00 0.04 -0.04 7.03 7.06 1axhA14 ASN 31 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1axhA14 THR 32 H 0.05 0.25 0.15 -0.55 8.28 8.18 1axhA14 THR 32 HA 0.11 0.13 0.97 -0.75 4.39 4.84 1axhA14 THR 32 HB 0.00 -0.03 -0.25 -0.04 4.32 4.01 1axhA14 THR 32 HG23 -0.14 -0.00 -0.10 -0.04 1.22 0.94 1axhA14 VAL 33 H 0.16 0.54 0.28 -0.55 8.24 8.67 1axhA14 VAL 33 HA 0.15 0.21 0.91 -0.75 4.13 4.65 1axhA14 VAL 33 HB -0.03 0.04 -0.04 -0.04 2.12 2.04 1axhA14 VAL 33 HG13 -0.05 0.05 0.10 -0.04 0.97 1.03 1axhA14 VAL 33 HG23 0.04 0.00 -0.21 -0.04 0.95 0.74 1axhA14 LYS 34 H -0.29 0.19 0.21 -0.55 8.42 7.97 1axhA14 LYS 34 HA -0.57 0.24 1.29 -0.75 4.32 4.53 1axhA14 LYS 34 HB2 -0.54 -0.02 0.20 -0.04 1.87 1.46 1axhA14 LYS 34 HB3 -0.39 0.05 0.05 -0.04 1.79 1.46 1axhA14 LYS 34 HG2 -0.77 0.08 -0.19 -0.04 1.46 0.54 1axhA14 LYS 34 HG3 -3.49 -0.09 -0.22 -0.04 1.46 -2.38 1axhA14 LYS 34 HD2 -0.46 -0.04 -0.06 -0.04 1.69 1.10 1axhA14 LYS 34 HD3 -0.33 0.12 -0.08 -0.04 1.68 1.35 1axhA14 LYS 34 HE2 0.30 -0.03 -0.14 -0.04 2.99 3.08 1axhA14 LYS 34 HE3 0.14 -0.02 -0.06 -0.04 2.99 3.01 1axhA14 ARG 35 H -0.17 0.35 0.18 -0.55 8.46 8.28 1axhA14 ARG 35 HA -0.10 0.17 1.00 -0.75 4.34 4.66 1axhA14 ARG 35 HB2 -0.05 -0.08 -0.08 -0.04 1.90 1.65 1axhA14 ARG 35 HB3 -0.04 -0.06 0.03 -0.04 1.80 1.69 1axhA14 ARG 35 HG2 -0.04 0.17 -0.39 -0.04 1.67 1.37 1axhA14 ARG 35 HG3 -0.07 -0.01 -0.45 -0.04 1.67 1.10 1axhA14 ARG 35 HD2 -0.02 -0.10 -0.17 -0.04 3.22 2.88 1axhA14 ARG 35 HD3 -0.02 0.05 -0.10 -0.04 3.22 3.11 1axhA14 CYS 36 H -0.04 0.28 0.18 -0.55 8.50 8.37 1axhA14 CYS 36 HA -0.04 0.19 0.97 -0.75 4.58 4.95 1axhA14 CYS 36 HB2 -0.04 0.16 -0.16 -0.04 2.97 2.89 1axhA14 CYS 36 HB3 -0.02 -0.13 -0.30 -0.04 2.97 2.47 1axhA14 ASP 37 H -0.02 0.49 0.19 -0.55 8.40 8.52 1axhA14 ASP 37 HA -0.01 0.15 0.39 -0.75 4.63 4.41 1axhA14 ASP 37 HB2 -0.00 0.07 0.14 -0.04 2.71 2.87 1axhA14 ASP 37 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73