============================================================================= 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 9.869 4.321 -2.886 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA15 ILE 1 H -0.00 0.00 0.08 -0.55 8.25 7.78 1mtqA15 ILE 1 HA -0.00 -0.15 0.24 -0.75 4.18 3.51 1mtqA15 ILE 1 HB -0.00 0.02 0.05 -0.04 1.89 1.92 1mtqA15 ILE 1 HG12 -0.00 0.01 0.05 -0.04 1.49 1.50 1mtqA15 ILE 1 HG13 -0.00 0.02 0.02 -0.04 1.21 1.20 1mtqA15 ILE 1 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1mtqA15 ILE 1 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.86 1mtqA15 ARG 2 H -0.00 -0.18 0.17 -0.55 8.46 7.90 1mtqA15 ARG 2 HA -0.00 0.15 0.49 -0.75 4.34 4.23 1mtqA15 ARG 2 HB2 0.00 0.13 -0.20 -0.04 1.90 1.80 1mtqA15 ARG 2 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.65 1mtqA15 ARG 2 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 1mtqA15 ARG 2 HG3 0.00 -0.05 0.10 -0.04 1.67 1.69 1mtqA15 ARG 2 HD2 0.00 0.06 0.10 -0.04 3.22 3.34 1mtqA15 ARG 2 HD3 0.00 -0.01 0.06 -0.04 3.22 3.22 1mtqA15 ASP 3 H 0.00 -0.18 0.14 -0.55 8.40 7.81 1mtqA15 ASP 3 HA 0.00 0.17 0.30 -0.75 4.63 4.34 1mtqA15 ASP 3 HB2 0.00 0.04 0.09 -0.04 2.71 2.80 1mtqA15 ASP 3 HB3 0.00 -0.00 0.11 -0.04 2.70 2.76 1mtqA15 CYS 5 H 0.00 0.19 0.04 -0.55 8.50 8.19 1mtqA15 CYS 5 HA 0.00 -0.10 0.11 -0.75 4.58 3.84 1mtqA15 CYS 5 HB2 0.00 0.05 0.05 -0.04 2.97 3.02 1mtqA15 CYS 5 HB3 0.00 0.01 0.02 -0.04 2.97 2.96 1mtqA15 CYS 6 H 0.00 0.16 0.11 -0.55 8.50 8.23 1mtqA15 CYS 6 HA 0.01 0.11 0.50 -0.75 4.58 4.45 1mtqA15 CYS 6 HB2 0.01 0.03 0.10 -0.04 2.97 3.07 1mtqA15 CYS 6 HB3 0.01 0.01 0.07 -0.04 2.97 3.02 1mtqA15 SER 7 H 0.00 0.08 -0.05 -0.55 8.46 7.94 1mtqA15 SER 7 HA 0.00 0.22 0.64 -0.75 4.49 4.60 1mtqA15 SER 7 HB2 0.00 -0.01 0.11 -0.04 3.95 4.01 1mtqA15 SER 7 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 1mtqA15 ASN 8 H 0.01 0.39 -0.98 -0.55 8.53 7.40 1mtqA15 ASN 8 HA 0.00 0.26 0.94 -0.75 4.76 5.21 1mtqA15 ASN 8 HB2 0.00 0.01 -0.13 -0.04 2.88 2.72 1mtqA15 ASN 8 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 1mtqA15 ASN 8 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 1mtqA15 ASN 8 HD22 0.00 0.04 0.01 -0.04 7.74 7.74 1mtqA15 PRO 9 HA 0.00 0.16 0.40 -0.51 4.44 4.49 1mtqA15 PRO 9 HB2 0.00 0.06 -0.02 -0.04 2.28 2.28 1mtqA15 PRO 9 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1mtqA15 PRO 9 HG2 0.00 -0.04 0.13 -0.04 2.03 2.08 1mtqA15 PRO 9 HG3 0.00 0.11 0.08 -0.04 2.03 2.18 1mtqA15 PRO 9 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 1mtqA15 PRO 9 HD3 0.00 0.24 0.05 -0.04 3.65 3.90 1mtqA15 ALA 10 H 0.00 0.14 -0.07 -0.55 8.40 7.93 1mtqA15 ALA 10 HA 0.00 0.13 0.41 -0.75 4.34 4.13 1mtqA15 ALA 10 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1mtqA15 CYS 11 H 0.00 0.03 -0.25 -0.55 8.50 7.73 1mtqA15 CYS 11 HA 0.00 0.05 0.39 -0.75 4.58 4.27 1mtqA15 CYS 11 HB2 0.00 -0.07 0.05 -0.04 2.97 2.91 1mtqA15 CYS 11 HB3 0.01 0.19 0.11 -0.04 2.97 3.23 1mtqA15 ARG 12 H 0.01 0.39 -0.24 -0.55 8.46 8.07 1mtqA15 ARG 12 HA 0.01 0.16 0.40 -0.75 4.34 4.16 1mtqA15 ARG 12 HB2 0.01 0.17 0.18 -0.04 1.90 2.21 1mtqA15 ARG 12 HB3 0.01 0.06 0.10 -0.04 1.80 1.92 1mtqA15 ARG 12 HG2 0.02 -0.06 0.07 -0.04 1.67 1.65 1mtqA15 ARG 12 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 1mtqA15 ARG 12 HD2 0.02 0.05 -0.22 -0.04 3.22 3.03 1mtqA15 ARG 12 HD3 0.01 -0.07 -0.09 -0.04 3.22 3.03 1mtqA15 VAL 13 H 0.01 0.35 -0.31 -0.55 8.24 7.74 1mtqA15 VAL 13 HA 0.01 0.01 0.39 -0.75 4.13 3.79 1mtqA15 VAL 13 HB 0.00 0.07 0.19 -0.04 2.12 2.35 1mtqA15 VAL 13 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1mtqA15 VAL 13 HG23 0.00 0.07 0.03 -0.04 0.95 1.02 1mtqA15 ASN 14 H 0.01 0.43 -0.08 -0.55 8.53 8.34 1mtqA15 ASN 14 HA 0.01 -0.00 0.42 -0.75 4.76 4.43 1mtqA15 ASN 14 HB2 0.00 0.04 0.18 -0.04 2.88 3.06 1mtqA15 ASN 14 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1mtqA15 ASN 14 HD21 0.00 -0.04 -0.12 -0.04 7.03 6.84 1mtqA15 ASN 14 HD22 0.00 -0.10 -0.05 -0.04 7.74 7.55 1mtqA15 ASN 15 H 0.01 0.78 -0.05 -0.55 8.53 8.72 1mtqA15 ASN 15 HA 0.01 0.22 0.77 -0.75 4.76 5.01 1mtqA15 ASN 15 HB2 0.01 0.00 0.04 -0.04 2.88 2.89 1mtqA15 ASN 15 HB3 0.01 -0.04 0.02 -0.04 2.79 2.73 1mtqA15 ASN 15 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1mtqA15 ASN 15 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 1mtqA15 HIS 17 H 0.09 0.13 0.11 -0.55 8.41 8.19 1mtqA15 HIS 17 HA 0.00 0.00 0.18 -0.75 4.63 4.06 1mtqA15 HIS 17 HB2 0.00 -0.01 0.11 -0.04 3.26 3.32 1mtqA15 HIS 17 HB3 0.00 -0.02 0.08 -0.04 3.20 3.22 1mtqA15 HIS 17 HD2 0.00 0.02 -0.10 -0.04 6.97 6.85 1mtqA15 HIS 17 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 1mtqA15 VAL 18 H 0.06 0.17 0.08 -0.55 8.24 8.00 1mtqA15 VAL 18 HA -0.04 0.14 0.56 -0.75 4.13 4.03 1mtqA15 VAL 18 HB 0.02 0.04 0.05 -0.04 2.12 2.19 1mtqA15 VAL 18 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.69 1mtqA15 VAL 18 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.74 1mtqA15 CYS 19 H 0.04 0.14 -0.02 -0.55 8.50 8.12 1mtqA15 CYS 19 HA 0.03 0.23 0.41 -0.75 4.58 4.49 1mtqA15 CYS 19 HB2 0.01 0.10 -0.21 -0.04 2.97 2.82 1mtqA15 CYS 19 HB3 0.02 -0.03 -0.04 -0.04 2.97 2.88