============================================================================= 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 9.804 -3.957 -10.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA1 VAL 1 HA -0.01 -0.07 0.18 -0.75 4.13 3.48 1acwA1 VAL 1 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 1acwA1 VAL 1 HG13 -0.01 0.05 0.05 -0.04 0.97 1.02 1acwA1 VAL 1 HG23 -0.00 -0.06 -0.46 -0.04 0.95 0.39 1acwA1 SER 2 H -0.01 0.08 0.09 -0.55 8.46 8.07 1acwA1 SER 2 HA -0.00 0.18 0.57 -0.75 4.49 4.48 1acwA1 SER 2 HB2 -0.01 0.15 0.12 -0.04 3.95 4.18 1acwA1 SER 2 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 1acwA1 CYS 3 H 0.00 0.19 0.15 -0.55 8.50 8.30 1acwA1 CYS 3 HA 0.01 0.22 0.85 -0.75 4.58 4.90 1acwA1 CYS 3 HB2 0.00 0.02 0.13 -0.04 2.97 3.08 1acwA1 CYS 3 HB3 0.00 0.05 0.19 -0.04 2.97 3.18 1acwA1 GLU 4 H 0.01 -0.15 -0.16 -0.55 8.60 7.75 1acwA1 GLU 4 HA 0.02 0.28 0.81 -0.75 4.29 4.65 1acwA1 GLU 4 HB2 0.02 0.07 0.01 -0.04 2.09 2.14 1acwA1 GLU 4 HB3 0.01 0.13 -0.04 -0.04 1.99 2.05 1acwA1 GLU 4 HG2 0.01 -0.22 0.09 -0.04 2.34 2.18 1acwA1 GLU 4 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 1acwA1 ASP 5 H 0.02 0.03 0.13 -0.55 8.40 8.03 1acwA1 ASP 5 HA 0.12 0.15 0.51 -0.75 4.63 4.66 1acwA1 ASP 5 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 1acwA1 ASP 5 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.71 1acwA1 CYS 6 H 0.02 -0.07 -0.21 -0.55 8.50 7.69 1acwA1 CYS 6 HA 0.00 0.10 0.33 -0.75 4.58 4.25 1acwA1 CYS 6 HB2 0.00 0.08 0.04 -0.04 2.97 3.05 1acwA1 CYS 6 HB3 0.01 0.06 -0.12 -0.04 2.97 2.89 1acwA1 PRO 7 HA 0.03 -0.02 0.39 -0.51 4.44 4.33 1acwA1 PRO 7 HB2 0.02 0.09 -0.04 -0.04 2.28 2.31 1acwA1 PRO 7 HB3 0.01 0.18 0.13 -0.04 2.02 2.30 1acwA1 PRO 7 HG2 0.02 0.15 -0.13 -0.04 2.03 2.03 1acwA1 PRO 7 HG3 0.01 0.19 -0.23 -0.04 2.03 1.96 1acwA1 PRO 7 HD2 0.03 -0.27 -0.88 -0.04 3.68 2.52 1acwA1 PRO 7 HD3 0.02 0.19 -0.17 -0.04 3.65 3.65 1acwA1 GLU 8 H 0.06 0.35 -0.40 -0.55 8.60 8.06 1acwA1 GLU 8 HA 0.01 0.07 0.45 -0.75 4.29 4.07 1acwA1 GLU 8 HB2 0.03 0.07 0.14 -0.04 2.09 2.29 1acwA1 GLU 8 HB3 0.11 -0.07 0.25 -0.04 1.99 2.24 1acwA1 GLU 8 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1acwA1 GLU 8 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.27 1acwA1 HIS 9 H 0.22 0.65 -0.10 -0.55 8.41 8.63 1acwA1 HIS 9 HA 0.00 0.03 0.40 -0.75 4.63 4.30 1acwA1 HIS 9 HB2 0.00 0.18 0.14 -0.04 3.26 3.54 1acwA1 HIS 9 HB3 0.00 -0.02 -0.01 -0.04 3.20 3.13 1acwA1 HIS 9 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1acwA1 HIS 9 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 1acwA1 CYS 10 H 0.08 0.16 -0.75 -0.55 8.50 7.43 1acwA1 CYS 10 HA 0.04 0.03 0.35 -0.75 4.58 4.25 1acwA1 CYS 10 HB2 0.04 0.10 0.01 -0.04 2.97 3.07 1acwA1 CYS 10 HB3 0.02 0.18 -0.64 -0.04 2.97 2.50 1acwA1 SER 11 H 0.01 0.34 -0.32 -0.55 8.46 7.95 1acwA1 SER 11 HA 0.00 0.09 0.42 -0.75 4.49 4.24 1acwA1 SER 11 HB2 -0.02 0.20 0.21 -0.04 3.95 4.30 1acwA1 SER 11 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 1acwA1 THR 12 H -0.02 0.28 -0.53 -0.55 8.28 7.46 1acwA1 THR 12 HA -0.04 -0.02 0.34 -0.75 4.39 3.91 1acwA1 THR 12 HB -0.01 0.11 0.08 -0.04 4.32 4.46 1acwA1 THR 12 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 1acwA1 GLN 13 H 0.00 0.28 -0.39 -0.55 8.47 7.82 1acwA1 GLN 13 HA -0.00 0.18 0.84 -0.75 4.36 4.62 1acwA1 GLN 13 HB2 0.00 -0.03 -0.00 -0.04 2.15 2.08 1acwA1 GLN 13 HB3 0.01 -0.03 0.14 -0.04 2.02 2.09 1acwA1 GLN 13 HG2 0.00 0.04 0.10 -0.04 2.40 2.50 1acwA1 GLN 13 HG3 0.00 -0.02 0.04 -0.04 2.39 2.36 1acwA1 GLN 13 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1acwA1 GLN 13 HE22 0.00 0.04 0.02 -0.04 7.69 7.72 1acwA1 LYS 14 H -0.00 0.60 -0.27 -0.55 8.42 8.18 1acwA1 LYS 14 HA -0.00 0.02 0.33 -0.75 4.32 3.92 1acwA1 LYS 14 HB2 -0.00 -0.05 -0.33 -0.04 1.87 1.44 1acwA1 LYS 14 HB3 0.00 -0.01 0.23 -0.04 1.79 1.96 1acwA1 LYS 14 HG2 -0.00 0.02 0.09 -0.04 1.46 1.53 1acwA1 LYS 14 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 1acwA1 LYS 14 HD2 0.00 0.01 0.09 -0.04 1.69 1.75 1acwA1 LYS 14 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1acwA1 LYS 14 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.94 1acwA1 LYS 14 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1acwA1 ALA 15 H 0.00 0.36 -0.28 -0.55 8.40 7.94 1acwA1 ALA 15 HA 0.01 0.27 0.84 -0.75 4.34 4.70 1acwA1 ALA 15 HB3 0.01 -0.09 -0.23 -0.04 1.41 1.06 1acwA1 GLN 16 H 0.01 0.57 0.23 -0.55 8.47 8.73 1acwA1 GLN 16 HA 0.01 0.15 0.84 -0.75 4.36 4.61 1acwA1 GLN 16 HB2 0.01 0.06 -0.05 -0.04 2.15 2.13 1acwA1 GLN 16 HB3 0.01 -0.03 -0.07 -0.04 2.02 1.89 1acwA1 GLN 16 HG2 0.01 0.10 -0.06 -0.04 2.40 2.40 1acwA1 GLN 16 HG3 0.00 -0.02 -0.07 -0.04 2.39 2.27 1acwA1 GLN 16 HE21 0.00 -0.01 -0.17 -0.04 6.97 6.76 1acwA1 GLN 16 HE22 0.01 0.04 -0.18 -0.04 7.69 7.52 1acwA1 ALA 17 H 0.01 0.16 0.05 -0.55 8.40 8.08 1acwA1 ALA 17 HA 0.01 0.40 0.54 -0.75 4.34 4.54 1acwA1 ALA 17 HB3 0.02 0.01 -0.41 -0.04 1.41 0.99 1acwA1 LYS 18 H 0.01 0.67 0.11 -0.55 8.42 8.65 1acwA1 LYS 18 HA 0.00 0.11 0.64 -0.75 4.32 4.32 1acwA1 LYS 18 HB2 0.00 0.04 0.05 -0.04 1.87 1.93 1acwA1 LYS 18 HB3 0.00 0.00 0.23 -0.04 1.79 1.99 1acwA1 LYS 18 HG2 0.00 -0.01 -0.17 -0.04 1.46 1.24 1acwA1 LYS 18 HG3 0.00 0.02 -0.10 -0.04 1.46 1.34 1acwA1 LYS 18 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1acwA1 LYS 18 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1acwA1 LYS 18 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1acwA1 LYS 18 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1acwA1 CYS 19 H 0.00 0.24 0.14 -0.55 8.50 8.33 1acwA1 CYS 19 HA 0.00 0.15 0.40 -0.75 4.58 4.38 1acwA1 CYS 19 HB2 0.00 0.09 -0.11 -0.04 2.97 2.92 1acwA1 CYS 19 HB3 0.00 0.01 0.18 -0.04 2.97 3.12 1acwA1 ASP 20 H 0.00 0.69 0.15 -0.55 8.40 8.70 1acwA1 ASP 20 HA 0.00 0.08 0.74 -0.75 4.63 4.70 1acwA1 ASP 20 HB2 0.00 0.10 -0.07 -0.04 2.71 2.70 1acwA1 ASP 20 HB3 0.00 -0.00 -0.06 -0.04 2.70 2.60 1acwA1 ASN 21 H 0.00 0.17 0.11 -0.55 8.53 8.27 1acwA1 ASN 21 HA -0.00 0.03 0.32 -0.75 4.76 4.35 1acwA1 ASN 21 HB2 0.00 -0.05 -0.16 -0.04 2.88 2.62 1acwA1 ASN 21 HB3 -0.00 0.16 0.12 -0.04 2.79 3.03 1acwA1 ASN 21 HD21 -0.00 -0.03 0.04 -0.04 7.03 7.00 1acwA1 ASN 21 HD22 -0.00 0.00 0.02 -0.04 7.74 7.73 1acwA1 ASP 22 H -0.00 -0.00 -0.35 -0.55 8.40 7.50 1acwA1 ASP 22 HA -0.00 0.06 0.18 -0.75 4.63 4.12 1acwA1 ASP 22 HB2 -0.00 -0.13 -0.30 -0.04 2.71 2.24 1acwA1 ASP 22 HB3 -0.00 0.14 0.23 -0.04 2.70 3.02 1acwA1 LYS 23 H -0.00 0.08 -0.51 -0.55 8.42 7.44 1acwA1 LYS 23 HA -0.00 0.14 0.86 -0.75 4.32 4.57 1acwA1 LYS 23 HB2 -0.00 0.26 0.06 -0.04 1.87 2.15 1acwA1 LYS 23 HB3 -0.00 -0.06 0.00 -0.04 1.79 1.69 1acwA1 LYS 23 HG2 -0.00 -0.07 -0.02 -0.04 1.46 1.33 1acwA1 LYS 23 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 1acwA1 LYS 23 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.53 1acwA1 LYS 23 HD3 -0.00 0.15 -0.52 -0.04 1.68 1.26 1acwA1 LYS 23 HE2 -0.00 0.07 0.04 -0.04 2.99 3.06 1acwA1 LYS 23 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1acwA1 CYS 24 H -0.00 0.18 0.01 -0.55 8.50 8.13 1acwA1 CYS 24 HA 0.00 0.13 0.33 -0.75 4.58 4.28 1acwA1 CYS 24 HB2 -0.00 0.10 -0.09 -0.04 2.97 2.94 1acwA1 CYS 24 HB3 -0.00 -0.00 0.08 -0.04 2.97 3.00 1acwA1 VAL 25 H 0.00 0.40 -0.01 -0.55 8.24 8.08 1acwA1 VAL 25 HA 0.00 0.19 0.86 -0.75 4.13 4.42 1acwA1 VAL 25 HB 0.00 -0.10 0.27 -0.04 2.12 2.25 1acwA1 VAL 25 HG13 0.00 0.01 -0.07 -0.04 0.97 0.87 1acwA1 VAL 25 HG23 0.00 0.08 -0.10 -0.04 0.95 0.89 1acwA1 CYS 26 H 0.00 0.21 -0.03 -0.55 8.50 8.14 1acwA1 CYS 26 HA 0.01 0.05 0.37 -0.75 4.58 4.26 1acwA1 CYS 26 HB2 0.01 -0.02 0.04 -0.04 2.97 2.96 1acwA1 CYS 26 HB3 0.01 0.04 -0.10 -0.04 2.97 2.88 1acwA1 GLU 27 H 0.01 0.49 0.18 -0.55 8.60 8.73 1acwA1 GLU 27 HA 0.01 0.19 0.94 -0.75 4.29 4.67 1acwA1 GLU 27 HB2 0.00 0.01 -0.03 -0.04 2.09 2.03 1acwA1 GLU 27 HB3 0.01 -0.07 0.27 -0.04 1.99 2.15 1acwA1 GLU 27 HG2 0.00 0.14 -0.13 -0.04 2.34 2.31 1acwA1 GLU 27 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 1acwA1 PRO 28 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1acwA1 PRO 28 HB2 0.01 0.11 -0.02 -0.04 2.28 2.33 1acwA1 PRO 28 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 1acwA1 PRO 28 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1acwA1 PRO 28 HG3 0.01 0.02 0.00 -0.04 2.03 2.02 1acwA1 PRO 28 HD2 0.01 0.10 0.21 -0.04 3.68 3.95 1acwA1 PRO 28 HD3 0.01 0.22 -0.09 -0.04 3.65 3.75 1acwA1 ILE 29 H 0.00 0.26 0.04 -0.55 8.25 8.00 1acwA1 ILE 29 HA 0.00 0.15 0.42 -0.75 4.18 4.00 1acwA1 ILE 29 HB 0.00 0.00 0.10 -0.04 1.89 1.96 1acwA1 ILE 29 HG12 0.00 0.17 -0.01 -0.04 1.49 1.60 1acwA1 ILE 29 HG13 0.00 -0.08 0.07 -0.04 1.21 1.16 1acwA1 ILE 29 HG23 0.00 -0.02 0.05 -0.04 0.93 0.92 1acwA1 ILE 29 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.79