============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 9 0.900 9.098 -3.643 -12.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA21 VAL 1 HA -0.00 -0.08 0.19 -0.75 4.13 3.49 1acwA21 VAL 1 HB -0.00 -0.01 -0.05 -0.04 2.12 2.01 1acwA21 VAL 1 HG13 -0.00 0.05 0.05 -0.04 0.97 1.02 1acwA21 VAL 1 HG23 0.00 -0.07 -0.44 -0.04 0.95 0.40 1acwA21 SER 2 H -0.00 0.09 0.09 -0.55 8.46 8.09 1acwA21 SER 2 HA 0.00 0.16 0.57 -0.75 4.49 4.47 1acwA21 SER 2 HB2 0.00 0.14 0.12 -0.04 3.95 4.17 1acwA21 SER 2 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 1acwA21 CYS 3 H 0.01 0.21 0.13 -0.55 8.50 8.30 1acwA21 CYS 3 HA 0.01 0.21 0.79 -0.75 4.58 4.83 1acwA21 CYS 3 HB2 0.00 0.02 0.12 -0.04 2.97 3.07 1acwA21 CYS 3 HB3 0.00 0.04 0.17 -0.04 2.97 3.15 1acwA21 GLU 4 H 0.01 -0.10 -0.35 -0.55 8.60 7.61 1acwA21 GLU 4 HA 0.01 0.30 0.87 -0.75 4.29 4.71 1acwA21 GLU 4 HB2 0.01 -0.12 0.12 -0.04 2.09 2.05 1acwA21 GLU 4 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 1acwA21 GLU 4 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 1acwA21 GLU 4 HG3 0.01 0.25 -0.29 -0.04 2.34 2.26 1acwA21 ASP 5 H 0.02 0.07 0.11 -0.55 8.40 8.05 1acwA21 ASP 5 HA 0.04 0.13 0.47 -0.75 4.63 4.53 1acwA21 ASP 5 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1acwA21 ASP 5 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 1acwA21 CYS 6 H 0.02 -0.04 -0.21 -0.55 8.50 7.72 1acwA21 CYS 6 HA 0.02 0.08 0.34 -0.75 4.58 4.27 1acwA21 CYS 6 HB2 0.00 -0.03 0.08 -0.04 2.97 2.98 1acwA21 CYS 6 HB3 0.01 0.12 0.05 -0.04 2.97 3.11 1acwA21 PRO 7 HA 0.02 0.02 0.39 -0.51 4.44 4.37 1acwA21 PRO 7 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 1acwA21 PRO 7 HB3 0.01 0.23 0.11 -0.04 2.02 2.33 1acwA21 PRO 7 HG2 0.01 0.16 -0.15 -0.04 2.03 2.01 1acwA21 PRO 7 HG3 0.01 0.14 -0.24 -0.04 2.03 1.90 1acwA21 PRO 7 HD2 0.02 -0.24 -0.89 -0.04 3.68 2.53 1acwA21 PRO 7 HD3 0.01 0.19 -0.14 -0.04 3.65 3.67 1acwA21 GLU 8 H 0.03 0.41 -0.33 -0.55 8.60 8.17 1acwA21 GLU 8 HA 0.01 0.07 0.46 -0.75 4.29 4.07 1acwA21 GLU 8 HB2 0.03 0.00 0.25 -0.04 2.09 2.34 1acwA21 GLU 8 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 1acwA21 GLU 8 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1acwA21 GLU 8 HG3 0.01 0.07 0.07 -0.04 2.34 2.44 1acwA21 HIS 9 H 0.12 0.65 -0.10 -0.55 8.41 8.54 1acwA21 HIS 9 HA 0.00 0.02 0.41 -0.75 4.63 4.31 1acwA21 HIS 9 HB2 0.00 0.09 0.16 -0.04 3.26 3.47 1acwA21 HIS 9 HB3 0.00 0.06 0.00 -0.04 3.20 3.22 1acwA21 HIS 9 HD2 0.00 -0.03 0.01 -0.04 6.97 6.91 1acwA21 HIS 9 HE1 0.00 0.00 0.01 -0.04 7.75 7.71 1acwA21 CYS 10 H 0.08 0.17 -0.68 -0.55 8.50 7.53 1acwA21 CYS 10 HA 0.07 0.03 0.41 -0.75 4.58 4.34 1acwA21 CYS 10 HB2 0.03 0.03 0.09 -0.04 2.97 3.08 1acwA21 CYS 10 HB3 0.03 -0.08 -0.37 -0.04 2.97 2.51 1acwA21 SER 11 H 0.01 0.33 -0.30 -0.55 8.46 7.96 1acwA21 SER 11 HA -0.00 0.04 0.39 -0.75 4.49 4.17 1acwA21 SER 11 HB2 -0.00 0.07 0.23 -0.04 3.95 4.20 1acwA21 SER 11 HB3 -0.02 0.05 0.08 -0.04 3.93 4.00 1acwA21 THR 12 H -0.04 0.28 -0.52 -0.55 8.28 7.45 1acwA21 THR 12 HA -0.06 -0.03 0.33 -0.75 4.39 3.88 1acwA21 THR 12 HB -0.05 0.10 0.08 -0.04 4.32 4.40 1acwA21 THR 12 HG23 -0.08 -0.03 -0.06 -0.04 1.22 1.01 1acwA21 GLN 13 H -0.00 0.28 -0.41 -0.55 8.47 7.80 1acwA21 GLN 13 HA -0.00 0.16 0.84 -0.75 4.36 4.61 1acwA21 GLN 13 HB2 0.02 -0.02 0.06 -0.04 2.15 2.17 1acwA21 GLN 13 HB3 0.01 -0.00 0.18 -0.04 2.02 2.17 1acwA21 GLN 13 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 1acwA21 GLN 13 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 1acwA21 GLN 13 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.91 1acwA21 GLN 13 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 1acwA21 LYS 14 H -0.01 0.55 -0.28 -0.55 8.42 8.13 1acwA21 LYS 14 HA -0.00 0.00 0.32 -0.75 4.32 3.89 1acwA21 LYS 14 HB2 -0.00 -0.08 0.18 -0.04 1.87 1.93 1acwA21 LYS 14 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 1acwA21 LYS 14 HG2 0.00 -0.05 -0.70 -0.04 1.46 0.67 1acwA21 LYS 14 HG3 0.00 0.10 0.09 -0.04 1.46 1.61 1acwA21 LYS 14 HD2 -0.00 -0.08 -0.04 -0.04 1.69 1.53 1acwA21 LYS 14 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1acwA21 LYS 14 HE2 0.00 -0.01 0.08 -0.04 2.99 3.02 1acwA21 LYS 14 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 1acwA21 ALA 15 H 0.01 0.36 -0.33 -0.55 8.40 7.88 1acwA21 ALA 15 HA 0.01 0.12 0.93 -0.75 4.34 4.64 1acwA21 ALA 15 HB3 0.02 -0.09 -0.16 -0.04 1.41 1.14 1acwA21 GLN 16 H 0.01 0.59 0.24 -0.55 8.47 8.77 1acwA21 GLN 16 HA 0.01 0.14 0.83 -0.75 4.36 4.59 1acwA21 GLN 16 HB2 0.01 0.01 0.17 -0.04 2.15 2.30 1acwA21 GLN 16 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.92 1acwA21 GLN 16 HG2 0.00 -0.00 -0.11 -0.04 2.40 2.26 1acwA21 GLN 16 HG3 0.00 0.05 -0.32 -0.04 2.39 2.08 1acwA21 GLN 16 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1acwA21 GLN 16 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1acwA21 ALA 17 H 0.01 0.20 0.06 -0.55 8.40 8.13 1acwA21 ALA 17 HA 0.01 0.32 0.68 -0.75 4.34 4.60 1acwA21 ALA 17 HB3 0.02 -0.00 -0.29 -0.04 1.41 1.09 1acwA21 LYS 18 H 0.01 0.68 0.15 -0.55 8.42 8.71 1acwA21 LYS 18 HA 0.00 0.11 0.74 -0.75 4.32 4.42 1acwA21 LYS 18 HB2 0.00 0.01 -0.02 -0.04 1.87 1.83 1acwA21 LYS 18 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 1acwA21 LYS 18 HG2 0.00 -0.16 0.35 -0.04 1.46 1.62 1acwA21 LYS 18 HG3 0.00 -0.02 0.08 -0.04 1.46 1.49 1acwA21 LYS 18 HD2 0.00 0.02 0.07 -0.04 1.69 1.75 1acwA21 LYS 18 HD3 0.00 0.08 0.08 -0.04 1.68 1.80 1acwA21 LYS 18 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1acwA21 LYS 18 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1acwA21 CYS 19 H 0.00 0.21 0.12 -0.55 8.50 8.29 1acwA21 CYS 19 HA 0.00 0.15 0.47 -0.75 4.58 4.44 1acwA21 CYS 19 HB2 0.00 0.04 -0.14 -0.04 2.97 2.83 1acwA21 CYS 19 HB3 0.00 0.03 0.13 -0.04 2.97 3.09 1acwA21 ASP 20 H 0.00 0.57 0.11 -0.55 8.40 8.53 1acwA21 ASP 20 HA 0.00 0.04 0.61 -0.75 4.63 4.53 1acwA21 ASP 20 HB2 0.00 0.06 -0.37 -0.04 2.71 2.36 1acwA21 ASP 20 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 1acwA21 ASN 21 H 0.00 0.17 0.12 -0.55 8.53 8.27 1acwA21 ASN 21 HA 0.00 0.03 0.33 -0.75 4.76 4.36 1acwA21 ASN 21 HB2 0.00 -0.05 -0.21 -0.04 2.88 2.58 1acwA21 ASN 21 HB3 0.00 0.14 0.17 -0.04 2.79 3.05 1acwA21 ASN 21 HD21 -0.00 0.05 0.12 -0.04 7.03 7.15 1acwA21 ASN 21 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 1acwA21 ASP 22 H 0.00 -0.01 -0.31 -0.55 8.40 7.54 1acwA21 ASP 22 HA 0.00 0.06 0.20 -0.75 4.63 4.14 1acwA21 ASP 22 HB2 -0.00 -0.12 -0.29 -0.04 2.71 2.26 1acwA21 ASP 22 HB3 -0.00 0.14 0.22 -0.04 2.70 3.02 1acwA21 LYS 23 H 0.00 0.07 -0.53 -0.55 8.42 7.41 1acwA21 LYS 23 HA -0.00 0.13 0.83 -0.75 4.32 4.53 1acwA21 LYS 23 HB2 -0.00 0.25 0.05 -0.04 1.87 2.13 1acwA21 LYS 23 HB3 -0.00 -0.07 0.00 -0.04 1.79 1.68 1acwA21 LYS 23 HG2 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1acwA21 LYS 23 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 1acwA21 LYS 23 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.53 1acwA21 LYS 23 HD3 -0.00 0.17 -0.48 -0.04 1.68 1.33 1acwA21 LYS 23 HE2 -0.00 0.08 0.04 -0.04 2.99 3.07 1acwA21 LYS 23 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1acwA21 CYS 24 H -0.00 0.20 -0.03 -0.55 8.50 8.12 1acwA21 CYS 24 HA 0.00 0.21 0.48 -0.75 4.58 4.51 1acwA21 CYS 24 HB2 0.00 0.03 -0.13 -0.04 2.97 2.83 1acwA21 CYS 24 HB3 0.00 -0.02 0.07 -0.04 2.97 2.98 1acwA21 VAL 25 H 0.00 0.69 0.12 -0.55 8.24 8.50 1acwA21 VAL 25 HA 0.00 0.11 0.71 -0.75 4.13 4.20 1acwA21 VAL 25 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 1acwA21 VAL 25 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 1acwA21 VAL 25 HG23 0.00 0.04 -0.08 -0.04 0.95 0.87 1acwA21 CYS 26 H 0.00 0.20 0.08 -0.55 8.50 8.23 1acwA21 CYS 26 HA 0.01 -0.03 0.34 -0.75 4.58 4.14 1acwA21 CYS 26 HB2 0.01 -0.00 -0.02 -0.04 2.97 2.91 1acwA21 CYS 26 HB3 0.01 0.01 0.04 -0.04 2.97 2.99 1acwA21 GLU 27 H 0.01 0.34 -0.12 -0.55 8.60 8.29 1acwA21 GLU 27 HA 0.01 0.21 0.88 -0.75 4.29 4.62 1acwA21 GLU 27 HB2 0.00 -0.00 0.01 -0.04 2.09 2.06 1acwA21 GLU 27 HB3 0.01 0.08 0.30 -0.04 1.99 2.34 1acwA21 GLU 27 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1acwA21 GLU 27 HG3 0.00 -0.06 -0.25 -0.04 2.34 2.00 1acwA21 PRO 28 HA 0.01 0.10 0.48 -0.51 4.44 4.52 1acwA21 PRO 28 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 1acwA21 PRO 28 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1acwA21 PRO 28 HG2 0.01 0.01 0.12 -0.04 2.03 2.12 1acwA21 PRO 28 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 1acwA21 PRO 28 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1acwA21 PRO 28 HD3 0.01 0.29 -0.12 -0.04 3.65 3.79 1acwA21 ILE 29 H 0.01 0.35 0.16 -0.55 8.25 8.21 1acwA21 ILE 29 HA 0.00 0.16 0.60 -0.75 4.18 4.19 1acwA21 ILE 29 HB 0.00 0.20 0.19 -0.04 1.89 2.24 1acwA21 ILE 29 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 1acwA21 ILE 29 HG13 0.00 -0.04 -0.34 -0.04 1.21 0.80 1acwA21 ILE 29 HG23 0.00 -0.02 0.05 -0.04 0.93 0.92 1acwA21 ILE 29 HD13 0.00 0.01 0.19 -0.04 0.88 1.04