============================================================================= 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 15 0.900 10.167 3.787 -0.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA9 ILE 1 H 0.00 0.00 0.10 -0.55 8.25 7.80 1mtqA9 ILE 1 HA 0.00 -0.11 0.12 -0.75 4.18 3.44 1mtqA9 ILE 1 HB 0.00 0.03 0.10 -0.04 1.89 1.98 1mtqA9 ILE 1 HG12 0.00 -0.00 0.03 -0.04 1.49 1.48 1mtqA9 ILE 1 HG13 0.00 0.03 0.02 -0.04 1.21 1.23 1mtqA9 ILE 1 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 1mtqA9 ILE 1 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1mtqA9 ARG 2 H 0.00 -0.03 0.07 -0.55 8.46 7.95 1mtqA9 ARG 2 HA 0.00 0.27 0.79 -0.75 4.34 4.64 1mtqA9 ARG 2 HB2 0.00 0.07 0.07 -0.04 1.90 2.00 1mtqA9 ARG 2 HB3 0.00 -0.14 0.21 -0.04 1.80 1.83 1mtqA9 ARG 2 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 1mtqA9 ARG 2 HG3 0.00 -0.00 -0.15 -0.04 1.67 1.48 1mtqA9 ARG 2 HD2 0.00 0.02 0.02 -0.04 3.22 3.23 1mtqA9 ARG 2 HD3 0.00 0.02 -0.02 -0.04 3.22 3.18 1mtqA9 ASP 3 H 0.00 0.11 0.10 -0.55 8.40 8.06 1mtqA9 ASP 3 HA 0.01 0.16 0.63 -0.75 4.63 4.67 1mtqA9 ASP 3 HB2 0.00 0.01 -0.10 -0.04 2.71 2.58 1mtqA9 ASP 3 HB3 0.00 0.05 0.10 -0.04 2.70 2.82 1mtqA9 CYS 5 H 0.00 0.08 0.01 -0.55 8.50 8.04 1mtqA9 CYS 5 HA 0.00 -0.04 0.23 -0.75 4.58 4.02 1mtqA9 CYS 5 HB2 0.00 -0.01 0.05 -0.04 2.97 2.97 1mtqA9 CYS 5 HB3 0.01 0.04 -0.10 -0.04 2.97 2.88 1mtqA9 CYS 6 H 0.01 -0.02 -0.13 -0.55 8.50 7.81 1mtqA9 CYS 6 HA 0.01 0.10 0.33 -0.75 4.58 4.27 1mtqA9 CYS 6 HB2 0.01 0.06 0.04 -0.04 2.97 3.04 1mtqA9 CYS 6 HB3 0.01 -0.11 0.10 -0.04 2.97 2.93 1mtqA9 SER 7 H 0.01 0.03 -0.31 -0.55 8.46 7.64 1mtqA9 SER 7 HA 0.01 0.20 0.56 -0.75 4.49 4.50 1mtqA9 SER 7 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 1mtqA9 SER 7 HB3 0.00 0.02 0.17 -0.04 3.93 4.08 1mtqA9 ASN 8 H 0.01 0.50 -1.06 -0.55 8.53 7.43 1mtqA9 ASN 8 HA 0.00 0.25 0.90 -0.75 4.76 5.16 1mtqA9 ASN 8 HB2 0.00 -0.02 -0.04 -0.04 2.88 2.79 1mtqA9 ASN 8 HB3 0.01 0.09 0.13 -0.04 2.79 2.98 1mtqA9 ASN 8 HD21 0.00 0.04 0.03 -0.04 7.03 7.05 1mtqA9 ASN 8 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1mtqA9 PRO 9 HA 0.00 0.14 0.35 -0.51 4.44 4.43 1mtqA9 PRO 9 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1mtqA9 PRO 9 HB3 0.00 0.09 0.09 -0.04 2.02 2.16 1mtqA9 PRO 9 HG2 0.00 -0.06 0.15 -0.04 2.03 2.07 1mtqA9 PRO 9 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1mtqA9 PRO 9 HD2 0.00 0.08 0.29 -0.04 3.68 4.00 1mtqA9 PRO 9 HD3 0.00 0.27 0.16 -0.04 3.65 4.04 1mtqA9 ALA 10 H 0.00 0.14 -0.06 -0.55 8.40 7.94 1mtqA9 ALA 10 HA 0.00 0.12 0.41 -0.75 4.34 4.13 1mtqA9 ALA 10 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1mtqA9 CYS 11 H 0.00 0.03 -0.23 -0.55 8.50 7.75 1mtqA9 CYS 11 HA 0.01 0.02 0.40 -0.75 4.58 4.25 1mtqA9 CYS 11 HB2 0.00 -0.12 0.13 -0.04 2.97 2.94 1mtqA9 CYS 11 HB3 0.01 0.32 0.18 -0.04 2.97 3.44 1mtqA9 ARG 12 H 0.01 0.56 -0.18 -0.55 8.46 8.30 1mtqA9 ARG 12 HA 0.02 0.10 0.40 -0.75 4.34 4.10 1mtqA9 ARG 12 HB2 0.01 0.11 0.10 -0.04 1.90 2.08 1mtqA9 ARG 12 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 1mtqA9 ARG 12 HG2 0.01 -0.00 -0.19 -0.04 1.67 1.45 1mtqA9 ARG 12 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 1mtqA9 ARG 12 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 1mtqA9 ARG 12 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.10 1mtqA9 VAL 13 H 0.01 0.40 -0.26 -0.55 8.24 7.83 1mtqA9 VAL 13 HA 0.01 0.04 0.45 -0.75 4.13 3.88 1mtqA9 VAL 13 HB 0.00 0.05 0.17 -0.04 2.12 2.30 1mtqA9 VAL 13 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1mtqA9 VAL 13 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 1mtqA9 ASN 14 H 0.01 0.51 -0.07 -0.55 8.53 8.43 1mtqA9 ASN 14 HA 0.01 0.01 0.45 -0.75 4.76 4.48 1mtqA9 ASN 14 HB2 0.01 0.02 0.17 -0.04 2.88 3.04 1mtqA9 ASN 14 HB3 0.00 -0.06 0.00 -0.04 2.79 2.70 1mtqA9 ASN 14 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1mtqA9 ASN 14 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1mtqA9 ASN 15 H 0.01 0.75 -0.05 -0.55 8.53 8.69 1mtqA9 ASN 15 HA 0.01 0.23 0.76 -0.75 4.76 5.01 1mtqA9 ASN 15 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 1mtqA9 ASN 15 HB3 0.01 -0.07 0.06 -0.04 2.79 2.74 1mtqA9 ASN 15 HD21 0.00 -0.02 -0.14 -0.04 7.03 6.83 1mtqA9 ASN 15 HD22 0.01 -0.10 -0.34 -0.04 7.74 7.27 1mtqA9 HIS 17 H 0.09 0.14 0.11 -0.55 8.41 8.20 1mtqA9 HIS 17 HA 0.00 0.02 0.21 -0.75 4.63 4.11 1mtqA9 HIS 17 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 1mtqA9 HIS 17 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 1mtqA9 HIS 17 HD2 0.00 0.17 -0.07 -0.04 6.97 7.02 1mtqA9 HIS 17 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 1mtqA9 VAL 18 H 0.06 0.27 -0.95 -0.55 8.24 7.06 1mtqA9 VAL 18 HA -0.04 0.13 0.55 -0.75 4.13 4.02 1mtqA9 VAL 18 HB 0.02 0.15 0.02 -0.04 2.12 2.27 1mtqA9 VAL 18 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1mtqA9 VAL 18 HG23 -0.00 -0.02 -0.05 -0.04 0.95 0.84 1mtqA9 CYS 19 H 0.04 0.05 -0.07 -0.55 8.50 7.98 1mtqA9 CYS 19 HA 0.02 0.21 0.47 -0.75 4.58 4.52 1mtqA9 CYS 19 HB2 0.02 -0.03 -0.02 -0.04 2.97 2.90 1mtqA9 CYS 19 HB3 0.03 0.05 0.08 -0.04 2.97 3.09