============================================================================= 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 9.849 -3.917 -10.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acwA19 VAL 1 HA -0.01 -0.08 0.20 -0.75 4.13 3.48 1acwA19 VAL 1 HB -0.01 -0.04 -0.03 -0.04 2.12 2.01 1acwA19 VAL 1 HG13 -0.01 0.05 0.07 -0.04 0.97 1.04 1acwA19 VAL 1 HG23 -0.00 -0.05 -0.45 -0.04 0.95 0.41 1acwA19 SER 2 H -0.01 0.08 0.10 -0.55 8.46 8.08 1acwA19 SER 2 HA -0.00 0.18 0.60 -0.75 4.49 4.51 1acwA19 SER 2 HB2 -0.00 0.15 0.11 -0.04 3.95 4.16 1acwA19 SER 2 HB3 -0.01 0.03 0.17 -0.04 3.93 4.08 1acwA19 CYS 3 H 0.00 0.21 0.13 -0.55 8.50 8.30 1acwA19 CYS 3 HA 0.01 0.21 0.81 -0.75 4.58 4.85 1acwA19 CYS 3 HB2 0.00 0.02 0.12 -0.04 2.97 3.07 1acwA19 CYS 3 HB3 0.01 0.05 0.18 -0.04 2.97 3.17 1acwA19 GLU 4 H 0.01 -0.10 -0.29 -0.55 8.60 7.68 1acwA19 GLU 4 HA 0.02 0.30 0.89 -0.75 4.29 4.74 1acwA19 GLU 4 HB2 0.01 -0.12 0.12 -0.04 2.09 2.07 1acwA19 GLU 4 HB3 0.02 0.08 0.02 -0.04 1.99 2.07 1acwA19 GLU 4 HG2 0.01 0.06 -0.03 -0.04 2.34 2.35 1acwA19 GLU 4 HG3 0.01 0.22 -0.30 -0.04 2.34 2.23 1acwA19 ASP 5 H 0.02 0.07 0.11 -0.55 8.40 8.05 1acwA19 ASP 5 HA 0.12 0.14 0.49 -0.75 4.63 4.63 1acwA19 ASP 5 HB2 0.03 0.03 0.12 -0.04 2.71 2.84 1acwA19 ASP 5 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1acwA19 CYS 6 H 0.01 -0.04 -0.22 -0.55 8.50 7.70 1acwA19 CYS 6 HA 0.00 0.10 0.33 -0.75 4.58 4.25 1acwA19 CYS 6 HB2 0.00 0.14 0.10 -0.04 2.97 3.17 1acwA19 CYS 6 HB3 0.01 0.04 -0.07 -0.04 2.97 2.90 1acwA19 PRO 7 HA 0.03 0.01 0.39 -0.51 4.44 4.36 1acwA19 PRO 7 HB2 0.02 0.08 -0.05 -0.04 2.28 2.29 1acwA19 PRO 7 HB3 0.01 0.13 0.09 -0.04 2.02 2.22 1acwA19 PRO 7 HG2 0.02 0.17 -0.15 -0.04 2.03 2.03 1acwA19 PRO 7 HG3 0.01 0.18 -0.23 -0.04 2.03 1.95 1acwA19 PRO 7 HD2 0.03 -0.24 -0.92 -0.04 3.68 2.51 1acwA19 PRO 7 HD3 0.02 0.18 -0.14 -0.04 3.65 3.66 1acwA19 GLU 8 H 0.06 0.38 -0.37 -0.55 8.60 8.13 1acwA19 GLU 8 HA 0.01 0.06 0.43 -0.75 4.29 4.04 1acwA19 GLU 8 HB2 0.04 0.08 0.13 -0.04 2.09 2.29 1acwA19 GLU 8 HB3 0.12 -0.06 0.23 -0.04 1.99 2.24 1acwA19 GLU 8 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1acwA19 GLU 8 HG3 0.00 -0.02 -0.01 -0.04 2.34 2.27 1acwA19 HIS 9 H 0.22 0.66 -0.12 -0.55 8.41 8.62 1acwA19 HIS 9 HA 0.00 0.03 0.41 -0.75 4.63 4.32 1acwA19 HIS 9 HB2 0.00 0.18 0.14 -0.04 3.26 3.54 1acwA19 HIS 9 HB3 0.00 -0.01 -0.00 -0.04 3.20 3.14 1acwA19 HIS 9 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1acwA19 HIS 9 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1acwA19 CYS 10 H 0.08 0.14 -0.74 -0.55 8.50 7.43 1acwA19 CYS 10 HA 0.04 0.04 0.31 -0.75 4.58 4.21 1acwA19 CYS 10 HB2 0.04 0.11 0.08 -0.04 2.97 3.15 1acwA19 CYS 10 HB3 0.02 0.18 -0.26 -0.04 2.97 2.87 1acwA19 SER 11 H 0.01 0.41 -0.28 -0.55 8.46 8.06 1acwA19 SER 11 HA -0.00 0.06 0.44 -0.75 4.49 4.24 1acwA19 SER 11 HB2 -0.02 0.19 0.18 -0.04 3.95 4.26 1acwA19 SER 11 HB3 -0.01 -0.09 0.08 -0.04 3.93 3.87 1acwA19 THR 12 H -0.03 0.27 -0.53 -0.55 8.28 7.44 1acwA19 THR 12 HA -0.05 -0.03 0.33 -0.75 4.39 3.90 1acwA19 THR 12 HB -0.01 0.17 0.07 -0.04 4.32 4.50 1acwA19 THR 12 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.07 1acwA19 GLN 13 H -0.00 0.29 -0.50 -0.55 8.47 7.71 1acwA19 GLN 13 HA -0.00 0.18 0.86 -0.75 4.36 4.64 1acwA19 GLN 13 HB2 0.00 -0.02 0.15 -0.04 2.15 2.24 1acwA19 GLN 13 HB3 0.00 -0.02 -0.06 -0.04 2.02 1.90 1acwA19 GLN 13 HG2 0.01 -0.00 -0.03 -0.04 2.40 2.33 1acwA19 GLN 13 HG3 0.01 0.12 -0.07 -0.04 2.39 2.41 1acwA19 GLN 13 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1acwA19 GLN 13 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1acwA19 LYS 14 H -0.01 0.60 -0.16 -0.55 8.42 8.30 1acwA19 LYS 14 HA -0.00 0.01 0.35 -0.75 4.32 3.92 1acwA19 LYS 14 HB2 -0.00 -0.02 -0.40 -0.04 1.87 1.41 1acwA19 LYS 14 HB3 0.00 -0.04 0.27 -0.04 1.79 1.98 1acwA19 LYS 14 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 1acwA19 LYS 14 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1acwA19 LYS 14 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1acwA19 LYS 14 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1acwA19 LYS 14 HE2 -0.00 0.05 0.05 -0.04 2.99 3.05 1acwA19 LYS 14 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.97 1acwA19 ALA 15 H 0.00 0.35 -0.19 -0.55 8.40 8.01 1acwA19 ALA 15 HA 0.01 -0.01 0.88 -0.75 4.34 4.47 1acwA19 ALA 15 HB3 0.01 -0.05 -0.20 -0.04 1.41 1.13 1acwA19 GLN 16 H 0.01 0.70 0.25 -0.55 8.47 8.89 1acwA19 GLN 16 HA 0.01 0.13 0.86 -0.75 4.36 4.61 1acwA19 GLN 16 HB2 0.01 -0.03 -0.08 -0.04 2.15 2.01 1acwA19 GLN 16 HB3 0.00 0.04 -0.12 -0.04 2.02 1.91 1acwA19 GLN 16 HG2 0.01 0.10 0.24 -0.04 2.40 2.70 1acwA19 GLN 16 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 1acwA19 GLN 16 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1acwA19 GLN 16 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.59 1acwA19 ALA 17 H 0.01 0.17 0.04 -0.55 8.40 8.08 1acwA19 ALA 17 HA 0.01 0.33 0.36 -0.75 4.34 4.29 1acwA19 ALA 17 HB3 0.02 0.01 -0.30 -0.04 1.41 1.09 1acwA19 LYS 18 H 0.01 0.67 0.13 -0.55 8.42 8.67 1acwA19 LYS 18 HA 0.00 0.09 0.53 -0.75 4.32 4.19 1acwA19 LYS 18 HB2 0.00 0.06 0.08 -0.04 1.87 1.97 1acwA19 LYS 18 HB3 0.00 -0.00 0.24 -0.04 1.79 1.99 1acwA19 LYS 18 HG2 0.00 0.00 -0.18 -0.04 1.46 1.24 1acwA19 LYS 18 HG3 0.00 0.01 -0.09 -0.04 1.46 1.34 1acwA19 LYS 18 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1acwA19 LYS 18 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1acwA19 LYS 18 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1acwA19 LYS 18 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1acwA19 CYS 19 H 0.00 0.25 0.17 -0.55 8.50 8.38 1acwA19 CYS 19 HA 0.00 0.15 0.45 -0.75 4.58 4.43 1acwA19 CYS 19 HB2 0.00 0.00 -0.08 -0.04 2.97 2.86 1acwA19 CYS 19 HB3 0.00 0.04 0.17 -0.04 2.97 3.15 1acwA19 ASP 20 H 0.00 0.72 0.12 -0.55 8.40 8.69 1acwA19 ASP 20 HA 0.00 0.07 0.70 -0.75 4.63 4.65 1acwA19 ASP 20 HB2 0.00 0.09 -0.09 -0.04 2.71 2.67 1acwA19 ASP 20 HB3 0.00 -0.01 -0.06 -0.04 2.70 2.59 1acwA19 ASN 21 H 0.00 0.17 0.11 -0.55 8.53 8.26 1acwA19 ASN 21 HA -0.00 0.03 0.32 -0.75 4.76 4.35 1acwA19 ASN 21 HB2 0.00 -0.05 -0.19 -0.04 2.88 2.60 1acwA19 ASN 21 HB3 -0.00 0.15 0.13 -0.04 2.79 3.03 1acwA19 ASN 21 HD21 0.00 -0.03 0.04 -0.04 7.03 6.99 1acwA19 ASN 21 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1acwA19 ASP 22 H -0.00 -0.01 -0.35 -0.55 8.40 7.49 1acwA19 ASP 22 HA -0.00 0.03 0.18 -0.75 4.63 4.09 1acwA19 ASP 22 HB2 -0.00 -0.13 -0.25 -0.04 2.71 2.29 1acwA19 ASP 22 HB3 -0.00 0.15 0.20 -0.04 2.70 3.01 1acwA19 LYS 23 H -0.00 0.07 -0.49 -0.55 8.42 7.44 1acwA19 LYS 23 HA -0.00 0.13 0.84 -0.75 4.32 4.53 1acwA19 LYS 23 HB2 -0.00 0.06 -0.11 -0.04 1.87 1.78 1acwA19 LYS 23 HB3 -0.00 0.18 0.13 -0.04 1.79 2.07 1acwA19 LYS 23 HG2 -0.00 -0.05 -0.06 -0.04 1.46 1.31 1acwA19 LYS 23 HG3 -0.00 -0.01 -0.39 -0.04 1.46 1.02 1acwA19 LYS 23 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 1acwA19 LYS 23 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1acwA19 LYS 23 HE2 -0.00 0.11 -0.09 -0.04 2.99 2.97 1acwA19 LYS 23 HE3 -0.00 0.07 0.18 -0.04 2.99 3.20 1acwA19 CYS 24 H -0.00 0.17 0.00 -0.55 8.50 8.12 1acwA19 CYS 24 HA 0.00 0.16 0.36 -0.75 4.58 4.34 1acwA19 CYS 24 HB2 0.00 0.06 -0.12 -0.04 2.97 2.87 1acwA19 CYS 24 HB3 -0.00 -0.01 0.05 -0.04 2.97 2.97 1acwA19 VAL 25 H 0.00 0.29 -0.10 -0.55 8.24 7.88 1acwA19 VAL 25 HA 0.00 0.21 0.85 -0.75 4.13 4.43 1acwA19 VAL 25 HB 0.00 -0.11 0.28 -0.04 2.12 2.25 1acwA19 VAL 25 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1acwA19 VAL 25 HG23 0.00 0.10 -0.13 -0.04 0.95 0.87 1acwA19 CYS 26 H 0.01 0.22 -0.12 -0.55 8.50 8.06 1acwA19 CYS 26 HA 0.01 0.05 0.32 -0.75 4.58 4.21 1acwA19 CYS 26 HB2 0.02 -0.05 -0.07 -0.04 2.97 2.83 1acwA19 CYS 26 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 1acwA19 GLU 27 H 0.01 0.66 0.32 -0.55 8.60 9.04 1acwA19 GLU 27 HA 0.01 0.19 0.90 -0.75 4.29 4.63 1acwA19 GLU 27 HB2 0.00 0.06 0.04 -0.04 2.09 2.16 1acwA19 GLU 27 HB3 0.00 -0.05 -0.08 -0.04 1.99 1.82 1acwA19 GLU 27 HG2 0.00 -0.03 0.07 -0.04 2.34 2.35 1acwA19 GLU 27 HG3 0.01 0.05 0.28 -0.04 2.34 2.63 1acwA19 PRO 28 HA 0.01 0.07 0.48 -0.51 4.44 4.49 1acwA19 PRO 28 HB2 0.00 0.12 -0.01 -0.04 2.28 2.35 1acwA19 PRO 28 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1acwA19 PRO 28 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 1acwA19 PRO 28 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1acwA19 PRO 28 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 1acwA19 PRO 28 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 1acwA19 ILE 29 H 0.00 0.31 0.14 -0.55 8.25 8.15 1acwA19 ILE 29 HA 0.00 0.05 0.25 -0.75 4.18 3.73 1acwA19 ILE 29 HB 0.00 0.21 0.23 -0.04 1.89 2.28 1acwA19 ILE 29 HG12 0.00 -0.04 0.07 -0.04 1.49 1.47 1acwA19 ILE 29 HG13 0.00 -0.03 0.07 -0.04 1.21 1.21 1acwA19 ILE 29 HG23 0.00 -0.03 0.12 -0.04 0.93 0.97 1acwA19 ILE 29 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86