============================================================================= 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 9.891 4.304 -2.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA13 ILE 1 H -0.00 0.00 0.08 -0.55 8.25 7.78 1mtqA13 ILE 1 HA -0.00 -0.11 0.22 -0.75 4.18 3.53 1mtqA13 ILE 1 HB -0.00 0.01 0.05 -0.04 1.89 1.91 1mtqA13 ILE 1 HG12 0.00 -0.07 -0.17 -0.04 1.49 1.21 1mtqA13 ILE 1 HG13 -0.00 -0.06 0.05 -0.04 1.21 1.16 1mtqA13 ILE 1 HG23 -0.00 0.04 0.06 -0.04 0.93 0.99 1mtqA13 ILE 1 HD13 0.00 0.01 -0.09 -0.04 0.88 0.77 1mtqA13 ARG 2 H -0.00 0.11 0.10 -0.55 8.46 8.11 1mtqA13 ARG 2 HA -0.00 0.13 0.52 -0.75 4.34 4.23 1mtqA13 ARG 2 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 1mtqA13 ARG 2 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 1mtqA13 ARG 2 HG2 0.00 -0.01 -0.15 -0.04 1.67 1.47 1mtqA13 ARG 2 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 1mtqA13 ARG 2 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 1mtqA13 ARG 2 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.15 1mtqA13 ASP 3 H 0.00 -0.01 -0.11 -0.55 8.40 7.73 1mtqA13 ASP 3 HA 0.00 0.19 0.40 -0.75 4.63 4.47 1mtqA13 ASP 3 HB2 0.00 0.02 0.04 -0.04 2.71 2.73 1mtqA13 ASP 3 HB3 0.00 -0.00 0.02 -0.04 2.70 2.67 1mtqA13 CYS 5 H 0.00 0.23 0.04 -0.55 8.50 8.22 1mtqA13 CYS 5 HA 0.00 -0.12 0.05 -0.75 4.58 3.76 1mtqA13 CYS 5 HB2 0.00 0.05 0.04 -0.04 2.97 3.03 1mtqA13 CYS 5 HB3 0.00 0.00 0.04 -0.04 2.97 2.97 1mtqA13 CYS 6 H 0.01 0.14 0.13 -0.55 8.50 8.22 1mtqA13 CYS 6 HA 0.01 0.13 0.49 -0.75 4.58 4.46 1mtqA13 CYS 6 HB2 0.01 0.00 0.12 -0.04 2.97 3.06 1mtqA13 CYS 6 HB3 0.01 -0.03 0.09 -0.04 2.97 3.00 1mtqA13 SER 7 H 0.01 0.01 0.01 -0.55 8.46 7.94 1mtqA13 SER 7 HA 0.00 0.16 0.47 -0.75 4.49 4.37 1mtqA13 SER 7 HB2 0.00 -0.06 0.07 -0.04 3.95 3.92 1mtqA13 SER 7 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1mtqA13 ASN 8 H 0.00 -0.05 -0.26 -0.55 8.53 7.68 1mtqA13 ASN 8 HA 0.00 0.11 0.40 -0.75 4.76 4.52 1mtqA13 ASN 8 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 1mtqA13 ASN 8 HB3 0.00 0.03 0.08 -0.04 2.79 2.87 1mtqA13 ASN 8 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1mtqA13 ASN 8 HD22 0.00 0.04 0.00 -0.04 7.74 7.75 1mtqA13 PRO 9 HA 0.00 0.18 0.38 -0.51 4.44 4.49 1mtqA13 PRO 9 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1mtqA13 PRO 9 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1mtqA13 PRO 9 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 1mtqA13 PRO 9 HG3 0.00 0.15 0.15 -0.04 2.03 2.29 1mtqA13 PRO 9 HD2 0.00 -0.03 0.24 -0.04 3.68 3.85 1mtqA13 PRO 9 HD3 0.00 0.30 0.36 -0.04 3.65 4.27 1mtqA13 ALA 10 H 0.00 0.13 -0.10 -0.55 8.40 7.89 1mtqA13 ALA 10 HA 0.00 0.12 0.40 -0.75 4.34 4.11 1mtqA13 ALA 10 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 1mtqA13 CYS 11 H 0.00 0.03 -0.31 -0.55 8.50 7.67 1mtqA13 CYS 11 HA 0.00 0.04 0.41 -0.75 4.58 4.27 1mtqA13 CYS 11 HB2 0.00 -0.11 0.04 -0.04 2.97 2.86 1mtqA13 CYS 11 HB3 0.01 0.26 0.08 -0.04 2.97 3.28 1mtqA13 ARG 12 H 0.01 0.42 -0.22 -0.55 8.46 8.12 1mtqA13 ARG 12 HA 0.01 0.07 0.35 -0.75 4.34 4.03 1mtqA13 ARG 12 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 1mtqA13 ARG 12 HB3 0.01 -0.08 -0.04 -0.04 1.80 1.66 1mtqA13 ARG 12 HG2 0.01 0.32 0.02 -0.04 1.67 1.98 1mtqA13 ARG 12 HG3 0.01 -0.04 -0.11 -0.04 1.67 1.49 1mtqA13 ARG 12 HD2 0.02 -0.07 0.09 -0.04 3.22 3.22 1mtqA13 ARG 12 HD3 0.01 -0.04 0.17 -0.04 3.22 3.32 1mtqA13 VAL 13 H 0.01 0.41 -0.33 -0.55 8.24 7.78 1mtqA13 VAL 13 HA 0.01 0.05 0.48 -0.75 4.13 3.91 1mtqA13 VAL 13 HB 0.00 0.02 0.15 -0.04 2.12 2.25 1mtqA13 VAL 13 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 1mtqA13 VAL 13 HG23 0.00 0.07 0.01 -0.04 0.95 0.99 1mtqA13 ASN 14 H 0.01 0.49 0.00 -0.55 8.53 8.49 1mtqA13 ASN 14 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1mtqA13 ASN 14 HB2 0.00 0.03 0.18 -0.04 2.88 3.04 1mtqA13 ASN 14 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1mtqA13 ASN 14 HD21 0.00 0.07 -0.09 -0.04 7.03 6.97 1mtqA13 ASN 14 HD22 0.00 -0.10 -0.00 -0.04 7.74 7.60 1mtqA13 ASN 15 H 0.01 0.74 -0.08 -0.55 8.53 8.65 1mtqA13 ASN 15 HA 0.01 0.22 0.76 -0.75 4.76 5.00 1mtqA13 ASN 15 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 1mtqA13 ASN 15 HB3 0.01 -0.04 0.02 -0.04 2.79 2.74 1mtqA13 ASN 15 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.96 1mtqA13 ASN 15 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 1mtqA13 HIS 17 H 0.09 0.14 0.10 -0.55 8.41 8.19 1mtqA13 HIS 17 HA 0.00 0.02 0.17 -0.75 4.63 4.07 1mtqA13 HIS 17 HB2 0.00 -0.02 0.10 -0.04 3.26 3.31 1mtqA13 HIS 17 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 1mtqA13 HIS 17 HD2 0.00 0.16 -0.08 -0.04 6.97 7.00 1mtqA13 HIS 17 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 1mtqA13 VAL 18 H 0.06 0.19 -0.06 -0.55 8.24 7.88 1mtqA13 VAL 18 HA -0.04 0.12 0.52 -0.75 4.13 3.98 1mtqA13 VAL 18 HB 0.01 0.05 0.04 -0.04 2.12 2.18 1mtqA13 VAL 18 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.71 1mtqA13 VAL 18 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.77 1mtqA13 CYS 19 H 0.04 0.04 -0.05 -0.55 8.50 7.98 1mtqA13 CYS 19 HA 0.02 0.19 0.44 -0.75 4.58 4.47 1mtqA13 CYS 19 HB2 0.02 -0.05 -0.03 -0.04 2.97 2.87 1mtqA13 CYS 19 HB3 0.03 0.06 0.07 -0.04 2.97 3.09