============================================================================= 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 9.896 -3.452 8.628 -99.200 -91.000 PHE 24 1.000 11.064 7.859 12.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axhA19 SER 1 HA -0.01 -0.02 0.23 -0.75 4.49 3.93 1axhA19 SER 1 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1axhA19 SER 1 HB3 -0.01 -0.05 0.07 -0.04 3.93 3.90 1axhA19 PRO 2 HA -0.01 0.03 0.49 -0.51 4.44 4.44 1axhA19 PRO 2 HB2 -0.01 0.09 0.06 -0.04 2.28 2.37 1axhA19 PRO 2 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.04 1axhA19 PRO 2 HG2 -0.02 0.09 0.01 -0.04 2.03 2.07 1axhA19 PRO 2 HG3 -0.02 -0.02 0.06 -0.04 2.03 2.02 1axhA19 PRO 2 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 1axhA19 PRO 2 HD3 -0.01 0.15 0.16 -0.04 3.65 3.90 1axhA19 THR 3 H -0.01 0.02 0.11 -0.55 8.28 7.86 1axhA19 THR 3 HA -0.01 0.14 0.51 -0.75 4.39 4.28 1axhA19 THR 3 HB -0.00 0.00 0.13 -0.04 4.32 4.41 1axhA19 THR 3 HG23 -0.01 0.01 0.00 -0.04 1.22 1.19 1axhA19 CYS 4 H -0.01 0.03 0.08 -0.55 8.50 8.05 1axhA19 CYS 4 HA -0.01 0.14 0.29 -0.75 4.58 4.24 1axhA19 CYS 4 HB2 -0.01 -0.05 -0.40 -0.04 2.97 2.47 1axhA19 CYS 4 HB3 -0.00 0.04 -0.03 -0.04 2.97 2.94 1axhA19 ILE 5 H -0.03 0.45 0.25 -0.55 8.25 8.37 1axhA19 ILE 5 HA -0.03 0.21 0.56 -0.75 4.18 4.17 1axhA19 ILE 5 HB -0.05 -0.17 0.11 -0.04 1.89 1.74 1axhA19 ILE 5 HG12 -0.07 0.33 0.06 -0.04 1.49 1.77 1axhA19 ILE 5 HG13 -0.05 0.08 -0.01 -0.04 1.21 1.19 1axhA19 ILE 5 HG23 -0.05 0.07 -0.52 -0.04 0.93 0.39 1axhA19 ILE 5 HD13 -0.07 -0.05 0.08 -0.04 0.88 0.80 1axhA19 PRO 6 HA -0.01 -0.06 0.38 -0.51 4.44 4.23 1axhA19 PRO 6 HB2 -0.01 0.11 -0.01 -0.04 2.28 2.33 1axhA19 PRO 6 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 1axhA19 PRO 6 HG2 -0.02 0.01 0.00 -0.04 2.03 1.99 1axhA19 PRO 6 HG3 -0.01 0.05 0.06 -0.04 2.03 2.08 1axhA19 PRO 6 HD2 -0.02 0.07 0.23 -0.04 3.68 3.91 1axhA19 PRO 6 HD3 -0.02 0.52 0.29 -0.04 3.65 4.40 1axhA19 SER 7 H -0.01 0.07 0.11 -0.55 8.46 8.09 1axhA19 SER 7 HA -0.02 -0.05 0.19 -0.75 4.49 3.86 1axhA19 SER 7 HB2 -0.01 0.37 -0.01 -0.04 3.95 4.26 1axhA19 SER 7 HB3 -0.01 -0.20 0.05 -0.04 3.93 3.73 1axhA19 GLY 8 H -0.02 0.36 0.32 -0.55 8.43 8.54 1axhA19 GLY 8 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1axhA19 GLY 8 HA3 -0.01 0.17 0.81 -0.51 4.01 4.46 1axhA19 GLN 9 H -0.02 0.48 -0.20 -0.55 8.47 8.18 1axhA19 GLN 9 HA -0.03 0.13 0.66 -0.75 4.36 4.37 1axhA19 GLN 9 HB2 -0.03 0.08 0.01 -0.04 2.15 2.18 1axhA19 GLN 9 HB3 -0.04 0.02 -0.10 -0.04 2.02 1.86 1axhA19 GLN 9 HG2 -0.03 0.03 0.05 -0.04 2.40 2.41 1axhA19 GLN 9 HG3 -0.02 -0.00 0.08 -0.04 2.39 2.40 1axhA19 GLN 9 HE21 -0.02 -0.03 -0.21 -0.04 6.97 6.67 1axhA19 GLN 9 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 1axhA19 PRO 10 HA -0.09 0.19 0.72 -0.51 4.44 4.76 1axhA19 PRO 10 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 1axhA19 PRO 10 HB3 -0.06 -0.04 0.08 -0.04 2.02 1.96 1axhA19 PRO 10 HG2 -0.05 0.04 0.13 -0.04 2.03 2.11 1axhA19 PRO 10 HG3 -0.04 0.00 0.09 -0.04 2.03 2.05 1axhA19 PRO 10 HD2 -0.04 0.10 0.21 -0.04 3.68 3.91 1axhA19 PRO 10 HD3 -0.03 0.14 0.23 -0.04 3.65 3.94 1axhA19 CYS 11 H -0.12 0.44 0.15 -0.55 8.50 8.42 1axhA19 CYS 11 HA -0.12 0.21 0.84 -0.75 4.58 4.76 1axhA19 CYS 11 HB2 -0.09 -0.02 -0.17 -0.04 2.97 2.65 1axhA19 CYS 11 HB3 -0.08 -0.00 -0.26 -0.04 2.97 2.60 1axhA19 PRO 12 HA -0.29 0.12 0.51 -0.51 4.44 4.26 1axhA19 PRO 12 HB2 -1.66 0.00 -0.00 -0.04 2.28 0.58 1axhA19 PRO 12 HB3 -0.45 0.06 0.08 -0.04 2.02 1.67 1axhA19 PRO 12 HG2 -0.65 -0.08 0.13 -0.04 2.03 1.39 1axhA19 PRO 12 HG3 -0.34 0.11 0.09 -0.04 2.03 1.84 1axhA19 PRO 12 HD2 -0.20 0.08 0.18 -0.04 3.68 3.69 1axhA19 PRO 12 HD3 -0.19 0.26 0.20 -0.04 3.65 3.88 1axhA19 TYR 13 H -0.37 0.17 0.08 -0.55 8.29 7.62 1axhA19 TYR 13 HA -0.02 0.29 0.83 -0.75 4.56 4.91 1axhA19 TYR 13 HB2 -0.01 -0.18 -0.01 -0.04 3.06 2.82 1axhA19 TYR 13 HB3 -0.01 0.06 0.11 -0.04 2.98 3.11 1axhA19 TYR 13 HD2 -0.01 0.08 -0.14 -0.04 7.15 7.05 1axhA19 TYR 13 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.80 1axhA19 ASN 14 H 0.11 0.27 0.12 -0.55 8.53 8.48 1axhA19 ASN 14 HA 0.02 0.03 0.31 -0.75 4.76 4.36 1axhA19 ASN 14 HB2 0.04 0.06 0.06 -0.04 2.88 2.99 1axhA19 ASN 14 HB3 0.02 0.07 0.21 -0.04 2.79 3.06 1axhA19 ASN 14 HD21 0.03 0.03 0.09 -0.04 7.03 7.14 1axhA19 ASN 14 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 1axhA19 GLU 15 H 0.13 -0.05 -0.62 -0.55 8.60 7.52 1axhA19 GLU 15 HA 0.04 0.25 0.72 -0.75 4.29 4.55 1axhA19 GLU 15 HB2 0.06 -0.07 0.02 -0.04 2.09 2.06 1axhA19 GLU 15 HB3 0.08 0.04 -0.08 -0.04 1.99 1.99 1axhA19 GLU 15 HG2 0.03 0.04 0.10 -0.04 2.34 2.45 1axhA19 GLU 15 HG3 0.02 0.04 0.03 -0.04 2.34 2.40 1axhA19 ASN 16 H 0.08 0.28 -0.27 -0.55 8.53 8.07 1axhA19 ASN 16 HA 0.03 0.24 0.77 -0.75 4.76 5.05 1axhA19 ASN 16 HB2 0.07 -0.10 0.04 -0.04 2.88 2.86 1axhA19 ASN 16 HB3 -0.08 -0.00 0.10 -0.04 2.79 2.77 1axhA19 ASN 16 HD21 -0.13 -0.05 0.08 -0.04 7.03 6.89 1axhA19 ASN 16 HD22 -0.04 0.08 0.02 -0.04 7.74 7.76 1axhA19 CYS 17 H 0.01 0.12 -0.47 -0.55 8.50 7.61 1axhA19 CYS 17 HA -0.02 0.23 0.73 -0.75 4.58 4.77 1axhA19 CYS 17 HB2 -0.01 0.09 -0.17 -0.04 2.97 2.84 1axhA19 CYS 17 HB3 -0.01 -0.40 -0.11 -0.04 2.97 2.41 1axhA19 CYS 18 H -0.01 0.66 0.02 -0.55 8.50 8.62 1axhA19 CYS 18 HA -0.00 0.11 0.27 -0.75 4.58 4.20 1axhA19 CYS 18 HB2 -0.01 -0.09 -0.03 -0.04 2.97 2.80 1axhA19 CYS 18 HB3 -0.01 0.04 -0.09 -0.04 2.97 2.88 1axhA19 SER 19 H -0.01 0.03 -0.19 -0.55 8.46 7.74 1axhA19 SER 19 HA -0.00 0.23 0.63 -0.75 4.49 4.60 1axhA19 SER 19 HB2 -0.00 0.09 0.10 -0.04 3.95 4.10 1axhA19 SER 19 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.89 1axhA19 GLN 20 H -0.00 -0.04 -0.67 -0.55 8.47 7.21 1axhA19 GLN 20 HA 0.01 0.09 0.28 -0.75 4.36 3.99 1axhA19 GLN 20 HB2 0.01 0.05 -0.56 -0.04 2.15 1.60 1axhA19 GLN 20 HB3 0.01 -0.04 0.22 -0.04 2.02 2.17 1axhA19 GLN 20 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 1axhA19 GLN 20 HG3 0.01 0.00 0.19 -0.04 2.39 2.56 1axhA19 GLN 20 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 1axhA19 GLN 20 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 1axhA19 SER 21 H -0.00 -0.11 -0.49 -0.55 8.46 7.31 1axhA19 SER 21 HA 0.01 0.23 0.95 -0.75 4.49 4.92 1axhA19 SER 21 HB2 0.00 -0.09 0.01 -0.04 3.95 3.83 1axhA19 SER 21 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 1axhA19 CYS 22 H 0.00 0.20 0.11 -0.55 8.50 8.27 1axhA19 CYS 22 HA -0.04 0.20 0.88 -0.75 4.58 4.87 1axhA19 CYS 22 HB2 -0.00 -0.14 -0.07 -0.04 2.97 2.72 1axhA19 CYS 22 HB3 -0.07 0.14 -0.20 -0.04 2.97 2.80 1axhA19 THR 23 H -0.06 0.60 0.21 -0.55 8.28 8.47 1axhA19 THR 23 HA 0.03 0.18 0.77 -0.75 4.39 4.62 1axhA19 THR 23 HB 0.02 0.05 -0.15 -0.04 4.32 4.20 1axhA19 THR 23 HG23 -0.01 -0.02 -0.31 -0.04 1.22 0.84 1axhA19 PHE 24 H 0.15 0.19 0.11 -0.55 8.34 8.23 1axhA19 PHE 24 HA -0.00 0.30 1.16 -0.75 4.62 5.33 1axhA19 PHE 24 HB2 0.00 -0.07 0.06 -0.04 3.15 3.10 1axhA19 PHE 24 HB3 0.00 -0.00 0.01 -0.04 3.06 3.02 1axhA19 PHE 24 HD2 0.00 0.05 -0.17 -0.04 7.28 7.12 1axhA19 PHE 24 HE2 0.01 0.13 -0.23 -0.04 7.38 7.25 1axhA19 PHE 24 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 1axhA19 LYS 25 H 0.08 0.39 0.23 -0.55 8.42 8.57 1axhA19 LYS 25 HA 0.08 0.17 0.88 -0.75 4.32 4.70 1axhA19 LYS 25 HB2 0.02 -0.06 -0.06 -0.04 1.87 1.73 1axhA19 LYS 25 HB3 0.03 0.00 -0.12 -0.04 1.79 1.66 1axhA19 LYS 25 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 1axhA19 LYS 25 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 1axhA19 LYS 25 HD2 0.03 0.09 -0.06 -0.04 1.69 1.70 1axhA19 LYS 25 HD3 0.03 -0.09 0.15 -0.04 1.68 1.73 1axhA19 LYS 25 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1axhA19 LYS 25 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1axhA19 GLU 26 H 0.05 0.17 0.18 -0.55 8.60 8.45 1axhA19 GLU 26 HA 0.06 0.17 1.12 -0.75 4.29 4.89 1axhA19 GLU 26 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 1axhA19 GLU 26 HB3 0.02 -0.00 0.08 -0.04 1.99 2.05 1axhA19 GLU 26 HG2 0.02 0.08 -0.00 -0.04 2.34 2.39 1axhA19 GLU 26 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 1axhA19 ASN 27 H 0.04 0.47 0.21 -0.55 8.53 8.70 1axhA19 ASN 27 HA 0.02 0.22 0.67 -0.75 4.76 4.91 1axhA19 ASN 27 HB2 0.02 -0.31 0.12 -0.04 2.88 2.67 1axhA19 ASN 27 HB3 0.01 0.08 0.13 -0.04 2.79 2.98 1axhA19 ASN 27 HD21 0.02 -0.10 -0.06 -0.04 7.03 6.85 1axhA19 ASN 27 HD22 0.04 0.03 -0.26 -0.04 7.74 7.51 1axhA19 GLU 28 H 0.01 0.16 0.19 -0.55 8.60 8.41 1axhA19 GLU 28 HA 0.01 0.24 0.69 -0.75 4.29 4.47 1axhA19 GLU 28 HB2 0.01 0.04 0.09 -0.04 2.09 2.18 1axhA19 GLU 28 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1axhA19 GLU 28 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1axhA19 GLU 28 HG3 0.00 0.03 0.16 -0.04 2.34 2.49 1axhA19 ASN 29 H 0.01 -0.02 -0.01 -0.55 8.53 7.96 1axhA19 ASN 29 HA 0.01 0.15 0.43 -0.75 4.76 4.59 1axhA19 ASN 29 HB2 0.01 -0.03 0.10 -0.04 2.88 2.92 1axhA19 ASN 29 HB3 0.01 -0.05 -0.05 -0.04 2.79 2.66 1axhA19 ASN 29 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1axhA19 ASN 29 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1axhA19 GLY 30 H 0.01 0.03 -0.73 -0.55 8.43 7.19 1axhA19 GLY 30 HA2 0.01 0.08 0.18 -0.51 4.01 3.77 1axhA19 GLY 30 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 1axhA19 ASN 31 H 0.02 -0.16 -0.14 -0.55 8.53 7.70 1axhA19 ASN 31 HA 0.01 0.28 0.82 -0.75 4.76 5.12 1axhA19 ASN 31 HB2 0.02 -0.11 -0.06 -0.04 2.88 2.69 1axhA19 ASN 31 HB3 0.04 0.01 0.04 -0.04 2.79 2.84 1axhA19 ASN 31 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.91 1axhA19 ASN 31 HD22 0.01 0.04 -0.07 -0.04 7.74 7.68 1axhA19 THR 32 H 0.06 0.24 0.13 -0.55 8.28 8.16 1axhA19 THR 32 HA 0.12 0.15 1.01 -0.75 4.39 4.91 1axhA19 THR 32 HB -0.00 -0.03 -0.23 -0.04 4.32 4.02 1axhA19 THR 32 HG23 -0.19 -0.01 -0.05 -0.04 1.22 0.92 1axhA19 VAL 33 H 0.17 0.47 0.26 -0.55 8.24 8.59 1axhA19 VAL 33 HA 0.19 0.21 0.92 -0.75 4.13 4.70 1axhA19 VAL 33 HB -0.03 0.03 -0.07 -0.04 2.12 2.02 1axhA19 VAL 33 HG13 -0.03 0.05 0.09 -0.04 0.97 1.03 1axhA19 VAL 33 HG23 0.05 0.00 -0.20 -0.04 0.95 0.75 1axhA19 LYS 34 H -0.28 0.18 0.18 -0.55 8.42 7.95 1axhA19 LYS 34 HA -0.57 0.25 1.29 -0.75 4.32 4.53 1axhA19 LYS 34 HB2 -0.49 -0.04 0.21 -0.04 1.87 1.50 1axhA19 LYS 34 HB3 -0.35 0.09 0.06 -0.04 1.79 1.55 1axhA19 LYS 34 HG2 -0.68 0.05 -0.22 -0.04 1.46 0.57 1axhA19 LYS 34 HG3 -3.07 -0.08 -0.21 -0.04 1.46 -1.94 1axhA19 LYS 34 HD2 -0.31 -0.05 -0.06 -0.04 1.69 1.23 1axhA19 LYS 34 HD3 -0.29 0.12 0.01 -0.04 1.68 1.48 1axhA19 LYS 34 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.92 1axhA19 LYS 34 HE3 -0.10 -0.04 -0.18 -0.04 2.99 2.62 1axhA19 ARG 35 H -0.15 0.30 0.17 -0.55 8.46 8.24 1axhA19 ARG 35 HA -0.09 0.19 0.91 -0.75 4.34 4.60 1axhA19 ARG 35 HB2 -0.04 -0.05 -0.08 -0.04 1.90 1.68 1axhA19 ARG 35 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.65 1axhA19 ARG 35 HG2 -0.04 0.11 -0.33 -0.04 1.67 1.36 1axhA19 ARG 35 HG3 -0.06 -0.14 -0.45 -0.04 1.67 0.98 1axhA19 ARG 35 HD2 -0.01 -0.10 -0.13 -0.04 3.22 2.94 1axhA19 ARG 35 HD3 -0.01 0.06 -0.08 -0.04 3.22 3.15 1axhA19 CYS 36 H -0.04 0.27 0.16 -0.55 8.50 8.34 1axhA19 CYS 36 HA -0.04 0.17 0.96 -0.75 4.58 4.93 1axhA19 CYS 36 HB2 -0.04 0.19 -0.16 -0.04 2.97 2.92 1axhA19 CYS 36 HB3 -0.03 -0.13 -0.29 -0.04 2.97 2.48 1axhA19 ASP 37 H -0.02 0.57 0.19 -0.55 8.40 8.60 1axhA19 ASP 37 HA -0.01 0.10 0.18 -0.75 4.63 4.15 1axhA19 ASP 37 HB2 -0.00 0.02 0.15 -0.04 2.71 2.83 1axhA19 ASP 37 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73