============================================================================= 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 9.379 -2.474 9.234 -99.200 -91.000 PHE 24 1.000 11.376 7.813 12.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axhA1 SER 1 HA -0.00 -0.02 0.18 -0.75 4.49 3.89 1axhA1 SER 1 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.89 1axhA1 SER 1 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1axhA1 PRO 2 HA -0.00 0.13 0.49 -0.51 4.44 4.54 1axhA1 PRO 2 HB2 0.00 0.02 0.22 -0.04 2.28 2.48 1axhA1 PRO 2 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1axhA1 PRO 2 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1axhA1 PRO 2 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 1axhA1 PRO 2 HD2 -0.00 0.07 0.08 -0.04 3.68 3.79 1axhA1 PRO 2 HD3 -0.00 0.10 0.14 -0.04 3.65 3.84 1axhA1 THR 3 H -0.00 0.51 0.04 -0.55 8.28 8.28 1axhA1 THR 3 HA 0.00 0.13 0.73 -0.75 4.39 4.50 1axhA1 THR 3 HB -0.00 -0.01 -0.08 -0.04 4.32 4.19 1axhA1 THR 3 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1axhA1 CYS 4 H -0.00 0.03 0.08 -0.55 8.50 8.06 1axhA1 CYS 4 HA 0.00 0.11 0.32 -0.75 4.58 4.26 1axhA1 CYS 4 HB2 -0.00 -0.01 -0.34 -0.04 2.97 2.57 1axhA1 CYS 4 HB3 0.00 0.01 -0.01 -0.04 2.97 2.93 1axhA1 ILE 5 H -0.01 0.43 0.22 -0.55 8.25 8.33 1axhA1 ILE 5 HA -0.02 0.19 0.58 -0.75 4.18 4.18 1axhA1 ILE 5 HB -0.03 -0.15 0.13 -0.04 1.89 1.80 1axhA1 ILE 5 HG12 -0.03 0.04 0.03 -0.04 1.49 1.49 1axhA1 ILE 5 HG13 -0.02 0.03 0.15 -0.04 1.21 1.33 1axhA1 ILE 5 HG23 -0.04 0.04 -0.35 -0.04 0.93 0.54 1axhA1 ILE 5 HD13 -0.06 0.07 0.10 -0.04 0.88 0.95 1axhA1 PRO 6 HA -0.01 -0.01 0.47 -0.51 4.44 4.38 1axhA1 PRO 6 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 1axhA1 PRO 6 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1axhA1 PRO 6 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 1axhA1 PRO 6 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1axhA1 PRO 6 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 1axhA1 PRO 6 HD3 -0.01 0.38 0.31 -0.04 3.65 4.28 1axhA1 SER 7 H -0.01 0.09 0.13 -0.55 8.46 8.13 1axhA1 SER 7 HA -0.02 -0.00 0.22 -0.75 4.49 3.93 1axhA1 SER 7 HB2 -0.01 0.19 0.08 -0.04 3.95 4.17 1axhA1 SER 7 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.94 1axhA1 GLY 8 H -0.02 0.43 0.27 -0.55 8.43 8.57 1axhA1 GLY 8 HA2 -0.02 -0.03 0.39 -0.51 4.01 3.85 1axhA1 GLY 8 HA3 -0.01 0.14 0.67 -0.51 4.01 4.29 1axhA1 GLN 9 H -0.02 0.39 -0.36 -0.55 8.47 7.93 1axhA1 GLN 9 HA -0.03 0.13 0.69 -0.75 4.36 4.40 1axhA1 GLN 9 HB2 -0.02 0.30 0.05 -0.04 2.15 2.44 1axhA1 GLN 9 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.91 1axhA1 GLN 9 HG2 -0.02 -0.01 0.08 -0.04 2.40 2.41 1axhA1 GLN 9 HG3 -0.02 -0.03 -0.06 -0.04 2.39 2.24 1axhA1 GLN 9 HE21 -0.03 0.05 0.05 -0.04 6.97 7.00 1axhA1 GLN 9 HE22 -0.02 0.01 0.03 -0.04 7.69 7.66 1axhA1 PRO 10 HA -0.08 0.11 0.67 -0.51 4.44 4.63 1axhA1 PRO 10 HB2 -0.08 0.02 0.00 -0.04 2.28 2.19 1axhA1 PRO 10 HB3 -0.06 -0.02 0.10 -0.04 2.02 1.99 1axhA1 PRO 10 HG2 -0.05 0.03 0.13 -0.04 2.03 2.11 1axhA1 PRO 10 HG3 -0.04 0.01 0.10 -0.04 2.03 2.05 1axhA1 PRO 10 HD2 -0.04 0.10 0.22 -0.04 3.68 3.93 1axhA1 PRO 10 HD3 -0.03 0.15 0.23 -0.04 3.65 3.96 1axhA1 CYS 11 H -0.13 0.40 0.12 -0.55 8.50 8.34 1axhA1 CYS 11 HA -0.11 0.22 0.83 -0.75 4.58 4.77 1axhA1 CYS 11 HB2 -0.08 -0.00 -0.18 -0.04 2.97 2.67 1axhA1 CYS 11 HB3 -0.07 -0.00 -0.35 -0.04 2.97 2.50 1axhA1 PRO 12 HA -0.40 0.10 0.49 -0.51 4.44 4.12 1axhA1 PRO 12 HB2 -1.76 0.01 -0.03 -0.04 2.28 0.46 1axhA1 PRO 12 HB3 -0.45 0.04 0.07 -0.04 2.02 1.65 1axhA1 PRO 12 HG2 -0.31 -0.03 0.08 -0.04 2.03 1.73 1axhA1 PRO 12 HG3 -0.20 0.09 0.07 -0.04 2.03 1.95 1axhA1 PRO 12 HD2 -0.13 0.09 0.18 -0.04 3.68 3.78 1axhA1 PRO 12 HD3 -0.15 0.26 0.18 -0.04 3.65 3.90 1axhA1 TYR 13 H -0.24 0.21 0.02 -0.55 8.29 7.73 1axhA1 TYR 13 HA -0.03 0.25 0.69 -0.75 4.56 4.73 1axhA1 TYR 13 HB2 -0.01 -0.13 -0.07 -0.04 3.06 2.80 1axhA1 TYR 13 HB3 -0.00 0.04 0.10 -0.04 2.98 3.08 1axhA1 TYR 13 HD2 -0.00 0.03 -0.08 -0.04 7.15 7.06 1axhA1 TYR 13 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 1axhA1 ASN 14 H 0.12 0.26 0.11 -0.55 8.53 8.47 1axhA1 ASN 14 HA 0.02 0.05 0.35 -0.75 4.76 4.42 1axhA1 ASN 14 HB2 0.04 0.06 0.04 -0.04 2.88 2.98 1axhA1 ASN 14 HB3 0.02 0.12 0.16 -0.04 2.79 3.05 1axhA1 ASN 14 HD21 0.03 0.05 0.08 -0.04 7.03 7.15 1axhA1 ASN 14 HD22 0.05 0.05 0.04 -0.04 7.74 7.84 1axhA1 GLU 15 H 0.13 -0.00 -0.55 -0.55 8.60 7.62 1axhA1 GLU 15 HA 0.03 0.22 0.63 -0.75 4.29 4.42 1axhA1 GLU 15 HB2 0.03 -0.07 0.03 -0.04 2.09 2.04 1axhA1 GLU 15 HB3 0.04 0.04 -0.00 -0.04 1.99 2.03 1axhA1 GLU 15 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 1axhA1 GLU 15 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1axhA1 ASN 16 H 0.06 0.25 -0.52 -0.55 8.53 7.78 1axhA1 ASN 16 HA 0.04 0.25 0.80 -0.75 4.76 5.09 1axhA1 ASN 16 HB2 0.14 -0.10 -0.10 -0.04 2.88 2.78 1axhA1 ASN 16 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 1axhA1 ASN 16 HD21 -0.03 -0.06 0.07 -0.04 7.03 6.97 1axhA1 ASN 16 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 1axhA1 CYS 17 H 0.02 0.13 -0.20 -0.55 8.50 7.90 1axhA1 CYS 17 HA -0.01 0.26 0.72 -0.75 4.58 4.79 1axhA1 CYS 17 HB2 -0.00 0.09 -0.09 -0.04 2.97 2.93 1axhA1 CYS 17 HB3 -0.00 -0.36 -0.09 -0.04 2.97 2.47 1axhA1 CYS 18 H -0.01 0.67 0.21 -0.55 8.50 8.83 1axhA1 CYS 18 HA -0.00 0.09 0.35 -0.75 4.58 4.26 1axhA1 CYS 18 HB2 -0.01 -0.03 0.08 -0.04 2.97 2.97 1axhA1 CYS 18 HB3 -0.00 0.00 -0.06 -0.04 2.97 2.87 1axhA1 SER 19 H -0.00 0.06 -0.12 -0.55 8.46 7.85 1axhA1 SER 19 HA -0.00 0.21 0.63 -0.75 4.49 4.58 1axhA1 SER 19 HB2 -0.00 0.04 0.13 -0.04 3.95 4.07 1axhA1 SER 19 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 1axhA1 GLN 20 H 0.00 0.05 -0.75 -0.55 8.47 7.23 1axhA1 GLN 20 HA 0.01 0.14 0.32 -0.75 4.36 4.08 1axhA1 GLN 20 HB2 0.01 0.28 0.05 -0.04 2.15 2.44 1axhA1 GLN 20 HB3 0.01 -0.06 0.21 -0.04 2.02 2.14 1axhA1 GLN 20 HG2 0.00 0.05 -0.38 -0.04 2.40 2.03 1axhA1 GLN 20 HG3 0.01 -0.05 -0.07 -0.04 2.39 2.23 1axhA1 GLN 20 HE21 0.01 -0.05 0.10 -0.04 6.97 6.99 1axhA1 GLN 20 HE22 0.02 -0.08 0.08 -0.04 7.69 7.66 1axhA1 SER 21 H -0.00 -0.08 -0.59 -0.55 8.46 7.25 1axhA1 SER 21 HA 0.01 0.21 0.95 -0.75 4.49 4.91 1axhA1 SER 21 HB2 0.00 -0.03 0.01 -0.04 3.95 3.89 1axhA1 SER 21 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1axhA1 CYS 22 H 0.00 0.19 0.11 -0.55 8.50 8.26 1axhA1 CYS 22 HA -0.04 0.23 0.89 -0.75 4.58 4.91 1axhA1 CYS 22 HB2 -0.01 -0.14 -0.05 -0.04 2.97 2.73 1axhA1 CYS 22 HB3 -0.07 0.12 -0.19 -0.04 2.97 2.79 1axhA1 THR 23 H -0.07 0.54 0.21 -0.55 8.28 8.41 1axhA1 THR 23 HA 0.03 0.19 0.77 -0.75 4.39 4.63 1axhA1 THR 23 HB 0.02 0.06 -0.14 -0.04 4.32 4.22 1axhA1 THR 23 HG23 -0.02 -0.02 -0.30 -0.04 1.22 0.84 1axhA1 PHE 24 H 0.14 0.19 0.11 -0.55 8.34 8.23 1axhA1 PHE 24 HA -0.01 0.34 1.16 -0.75 4.62 5.35 1axhA1 PHE 24 HB2 0.00 -0.08 0.04 -0.04 3.15 3.07 1axhA1 PHE 24 HB3 -0.00 -0.01 -0.02 -0.04 3.06 2.98 1axhA1 PHE 24 HD2 -0.00 0.02 -0.22 -0.04 7.28 7.04 1axhA1 PHE 24 HE2 0.00 0.13 -0.16 -0.04 7.38 7.31 1axhA1 PHE 24 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 1axhA1 LYS 25 H 0.07 0.46 0.21 -0.55 8.42 8.60 1axhA1 LYS 25 HA 0.08 0.17 0.94 -0.75 4.32 4.75 1axhA1 LYS 25 HB2 0.01 -0.02 -0.06 -0.04 1.87 1.76 1axhA1 LYS 25 HB3 0.03 0.08 0.02 -0.04 1.79 1.87 1axhA1 LYS 25 HG2 0.03 0.05 -0.08 -0.04 1.46 1.41 1axhA1 LYS 25 HG3 0.02 -0.13 -0.47 -0.04 1.46 0.84 1axhA1 LYS 25 HD2 -0.01 -0.05 -0.16 -0.04 1.69 1.42 1axhA1 LYS 25 HD3 0.00 0.05 -0.08 -0.04 1.68 1.60 1axhA1 LYS 25 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1axhA1 LYS 25 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1axhA1 GLU 26 H 0.04 0.13 0.17 -0.55 8.60 8.40 1axhA1 GLU 26 HA 0.06 0.16 0.91 -0.75 4.29 4.66 1axhA1 GLU 26 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 1axhA1 GLU 26 HB3 0.02 0.00 0.06 -0.04 1.99 2.04 1axhA1 GLU 26 HG2 0.02 0.05 0.01 -0.04 2.34 2.38 1axhA1 GLU 26 HG3 0.03 0.13 -0.01 -0.04 2.34 2.44 1axhA1 ASN 27 H 0.03 0.46 0.19 -0.55 8.53 8.67 1axhA1 ASN 27 HA 0.01 0.24 0.69 -0.75 4.76 4.95 1axhA1 ASN 27 HB2 0.01 -0.31 0.12 -0.04 2.88 2.67 1axhA1 ASN 27 HB3 0.01 0.10 0.11 -0.04 2.79 2.97 1axhA1 ASN 27 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.88 1axhA1 ASN 27 HD22 0.04 0.03 -0.26 -0.04 7.74 7.50 1axhA1 GLU 28 H 0.01 0.16 0.18 -0.55 8.60 8.40 1axhA1 GLU 28 HA 0.01 0.24 0.68 -0.75 4.29 4.46 1axhA1 GLU 28 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 1axhA1 GLU 28 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 1axhA1 GLU 28 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1axhA1 GLU 28 HG3 0.00 0.02 0.12 -0.04 2.34 2.44 1axhA1 ASN 29 H 0.01 -0.02 0.00 -0.55 8.53 7.98 1axhA1 ASN 29 HA 0.01 0.15 0.42 -0.75 4.76 4.58 1axhA1 ASN 29 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1axhA1 ASN 29 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.65 1axhA1 ASN 29 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1axhA1 ASN 29 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1axhA1 GLY 30 H 0.01 0.02 -0.77 -0.55 8.43 7.15 1axhA1 GLY 30 HA2 0.01 0.09 0.18 -0.51 4.01 3.78 1axhA1 GLY 30 HA3 0.00 0.18 0.65 -0.51 4.01 4.33 1axhA1 ASN 31 H 0.02 -0.16 -0.17 -0.55 8.53 7.66 1axhA1 ASN 31 HA 0.01 0.28 0.78 -0.75 4.76 5.08 1axhA1 ASN 31 HB2 0.02 -0.10 -0.05 -0.04 2.88 2.71 1axhA1 ASN 31 HB3 0.04 -0.01 0.05 -0.04 2.79 2.83 1axhA1 ASN 31 HD21 0.01 -0.08 -0.32 -0.04 7.03 6.60 1axhA1 ASN 31 HD22 0.01 0.05 -0.13 -0.04 7.74 7.62 1axhA1 THR 32 H 0.06 0.24 0.11 -0.55 8.28 8.13 1axhA1 THR 32 HA 0.11 0.16 0.92 -0.75 4.39 4.83 1axhA1 THR 32 HB 0.01 -0.02 -0.24 -0.04 4.32 4.03 1axhA1 THR 32 HG23 -0.15 -0.00 -0.04 -0.04 1.22 0.98 1axhA1 VAL 33 H 0.15 0.49 0.24 -0.55 8.24 8.58 1axhA1 VAL 33 HA 0.19 0.21 0.92 -0.75 4.13 4.70 1axhA1 VAL 33 HB -0.04 0.05 -0.03 -0.04 2.12 2.06 1axhA1 VAL 33 HG13 -0.05 0.05 0.11 -0.04 0.97 1.04 1axhA1 VAL 33 HG23 0.04 -0.03 -0.22 -0.04 0.95 0.70 1axhA1 LYS 34 H -0.31 0.18 0.21 -0.55 8.42 7.95 1axhA1 LYS 34 HA -0.59 0.26 1.29 -0.75 4.32 4.52 1axhA1 LYS 34 HB2 -0.55 -0.03 0.19 -0.04 1.87 1.45 1axhA1 LYS 34 HB3 -0.38 0.06 0.02 -0.04 1.79 1.45 1axhA1 LYS 34 HG2 -0.72 0.12 -0.20 -0.04 1.46 0.61 1axhA1 LYS 34 HG3 -3.34 -0.09 -0.22 -0.04 1.46 -2.24 1axhA1 LYS 34 HD2 -0.30 -0.04 -0.06 -0.04 1.69 1.25 1axhA1 LYS 34 HD3 -0.30 0.14 -0.09 -0.04 1.68 1.39 1axhA1 LYS 34 HE2 -0.01 -0.10 -0.13 -0.04 2.99 2.71 1axhA1 LYS 34 HE3 -0.06 -0.00 -0.26 -0.04 2.99 2.63 1axhA1 ARG 35 H -0.17 0.38 0.19 -0.55 8.46 8.31 1axhA1 ARG 35 HA -0.10 0.10 1.01 -0.75 4.34 4.60 1axhA1 ARG 35 HB2 -0.05 -0.07 -0.10 -0.04 1.90 1.64 1axhA1 ARG 35 HB3 -0.05 -0.03 0.02 -0.04 1.80 1.70 1axhA1 ARG 35 HG2 -0.04 0.13 -0.37 -0.04 1.67 1.35 1axhA1 ARG 35 HG3 -0.07 -0.01 -0.47 -0.04 1.67 1.07 1axhA1 ARG 35 HD2 -0.02 -0.07 -0.18 -0.04 3.22 2.90 1axhA1 ARG 35 HD3 -0.02 0.07 -0.13 -0.04 3.22 3.10 1axhA1 CYS 36 H -0.05 0.36 0.18 -0.55 8.50 8.44 1axhA1 CYS 36 HA -0.04 0.17 0.94 -0.75 4.58 4.90 1axhA1 CYS 36 HB2 -0.04 0.16 -0.16 -0.04 2.97 2.89 1axhA1 CYS 36 HB3 -0.02 -0.12 -0.21 -0.04 2.97 2.58 1axhA1 ASP 37 H -0.02 0.50 0.19 -0.55 8.40 8.52 1axhA1 ASP 37 HA -0.01 0.13 0.32 -0.75 4.63 4.32 1axhA1 ASP 37 HB2 -0.00 0.09 0.16 -0.04 2.71 2.91 1axhA1 ASP 37 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73