============================================================================= 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 10.229 4.063 -2.923 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA11 ILE 1 H 0.00 0.00 0.09 -0.55 8.25 7.79 1mtqA11 ILE 1 HA 0.00 -0.09 0.21 -0.75 4.18 3.55 1mtqA11 ILE 1 HB 0.00 -0.02 0.05 -0.04 1.89 1.88 1mtqA11 ILE 1 HG12 0.00 0.18 -0.22 -0.04 1.49 1.41 1mtqA11 ILE 1 HG13 0.00 -0.06 0.07 -0.04 1.21 1.19 1mtqA11 ILE 1 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 1mtqA11 ILE 1 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 1mtqA11 ARG 2 H 0.00 0.12 0.09 -0.55 8.46 8.12 1mtqA11 ARG 2 HA 0.00 0.05 0.52 -0.75 4.34 4.16 1mtqA11 ARG 2 HB2 0.00 0.00 0.11 -0.04 1.90 1.97 1mtqA11 ARG 2 HB3 0.00 -0.00 0.14 -0.04 1.80 1.90 1mtqA11 ARG 2 HG2 0.00 0.14 -0.21 -0.04 1.67 1.56 1mtqA11 ARG 2 HG3 0.00 -0.00 0.02 -0.04 1.67 1.65 1mtqA11 ARG 2 HD2 0.00 -0.07 -0.10 -0.04 3.22 3.01 1mtqA11 ARG 2 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 1mtqA11 ASP 3 H 0.00 0.14 0.14 -0.55 8.40 8.13 1mtqA11 ASP 3 HA 0.00 0.16 0.32 -0.75 4.63 4.35 1mtqA11 ASP 3 HB2 0.00 0.05 0.10 -0.04 2.71 2.82 1mtqA11 ASP 3 HB3 0.00 -0.01 0.12 -0.04 2.70 2.77 1mtqA11 CYS 5 H 0.00 0.09 0.07 -0.55 8.50 8.11 1mtqA11 CYS 5 HA 0.00 -0.07 0.18 -0.75 4.58 3.95 1mtqA11 CYS 5 HB2 0.00 0.01 0.03 -0.04 2.97 2.96 1mtqA11 CYS 5 HB3 0.00 -0.01 -0.03 -0.04 2.97 2.90 1mtqA11 CYS 6 H 0.00 0.05 0.07 -0.55 8.50 8.08 1mtqA11 CYS 6 HA 0.01 0.14 0.47 -0.75 4.58 4.45 1mtqA11 CYS 6 HB2 0.01 0.02 0.11 -0.04 2.97 3.06 1mtqA11 CYS 6 HB3 0.01 -0.03 0.09 -0.04 2.97 3.00 1mtqA11 SER 7 H 0.00 0.07 -0.14 -0.55 8.46 7.85 1mtqA11 SER 7 HA 0.00 0.16 0.51 -0.75 4.49 4.41 1mtqA11 SER 7 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 1mtqA11 SER 7 HB3 0.00 0.01 0.15 -0.04 3.93 4.06 1mtqA11 ASN 8 H 0.01 0.57 -0.96 -0.55 8.53 7.61 1mtqA11 ASN 8 HA 0.00 0.20 0.77 -0.75 4.76 4.97 1mtqA11 ASN 8 HB2 0.00 0.05 -0.28 -0.04 2.88 2.61 1mtqA11 ASN 8 HB3 0.00 0.04 0.05 -0.04 2.79 2.85 1mtqA11 ASN 8 HD21 0.00 0.07 -0.00 -0.04 7.03 7.06 1mtqA11 ASN 8 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1mtqA11 PRO 9 HA 0.00 0.15 0.43 -0.51 4.44 4.52 1mtqA11 PRO 9 HB2 0.00 0.02 0.04 -0.04 2.28 2.31 1mtqA11 PRO 9 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1mtqA11 PRO 9 HG2 0.00 0.06 0.08 -0.04 2.03 2.14 1mtqA11 PRO 9 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 1mtqA11 PRO 9 HD2 0.00 0.05 0.21 -0.04 3.68 3.91 1mtqA11 PRO 9 HD3 0.00 0.24 0.10 -0.04 3.65 3.95 1mtqA11 ALA 10 H 0.00 0.15 -0.05 -0.55 8.40 7.96 1mtqA11 ALA 10 HA 0.00 0.12 0.41 -0.75 4.34 4.12 1mtqA11 ALA 10 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1mtqA11 CYS 11 H 0.00 0.04 -0.25 -0.55 8.50 7.75 1mtqA11 CYS 11 HA 0.00 0.05 0.44 -0.75 4.58 4.32 1mtqA11 CYS 11 HB2 0.00 -0.08 0.10 -0.04 2.97 2.95 1mtqA11 CYS 11 HB3 0.01 0.34 0.12 -0.04 2.97 3.40 1mtqA11 ARG 12 H 0.01 0.39 -0.20 -0.55 8.46 8.10 1mtqA11 ARG 12 HA 0.01 0.15 0.43 -0.75 4.34 4.18 1mtqA11 ARG 12 HB2 0.01 0.24 0.23 -0.04 1.90 2.34 1mtqA11 ARG 12 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1mtqA11 ARG 12 HG2 0.01 -0.04 -0.04 -0.04 1.67 1.56 1mtqA11 ARG 12 HG3 0.02 -0.03 0.11 -0.04 1.67 1.73 1mtqA11 ARG 12 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 1mtqA11 ARG 12 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1mtqA11 VAL 13 H 0.01 0.39 -0.26 -0.55 8.24 7.82 1mtqA11 VAL 13 HA 0.01 0.04 0.44 -0.75 4.13 3.86 1mtqA11 VAL 13 HB 0.00 0.04 0.17 -0.04 2.12 2.29 1mtqA11 VAL 13 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.82 1mtqA11 VAL 13 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1mtqA11 ASN 14 H 0.01 0.43 -0.07 -0.55 8.53 8.35 1mtqA11 ASN 14 HA 0.01 0.01 0.45 -0.75 4.76 4.47 1mtqA11 ASN 14 HB2 0.00 0.04 0.19 -0.04 2.88 3.07 1mtqA11 ASN 14 HB3 0.00 -0.05 0.00 -0.04 2.79 2.70 1mtqA11 ASN 14 HD21 0.00 0.09 -0.07 -0.04 7.03 7.02 1mtqA11 ASN 14 HD22 0.00 -0.10 -0.00 -0.04 7.74 7.60 1mtqA11 ASN 15 H 0.01 0.75 -0.10 -0.55 8.53 8.65 1mtqA11 ASN 15 HA 0.01 0.21 0.75 -0.75 4.76 4.97 1mtqA11 ASN 15 HB2 0.01 0.03 0.07 -0.04 2.88 2.94 1mtqA11 ASN 15 HB3 0.00 -0.04 0.02 -0.04 2.79 2.74 1mtqA11 ASN 15 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1mtqA11 ASN 15 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.61 1mtqA11 HIS 17 H 0.09 0.15 0.11 -0.55 8.41 8.21 1mtqA11 HIS 17 HA 0.00 -0.03 0.18 -0.75 4.63 4.03 1mtqA11 HIS 17 HB2 0.00 -0.00 0.11 -0.04 3.26 3.33 1mtqA11 HIS 17 HB3 0.00 -0.01 0.07 -0.04 3.20 3.22 1mtqA11 HIS 17 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 1mtqA11 HIS 17 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 1mtqA11 VAL 18 H 0.06 0.20 -0.03 -0.55 8.24 7.93 1mtqA11 VAL 18 HA -0.04 0.14 0.57 -0.75 4.13 4.04 1mtqA11 VAL 18 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1mtqA11 VAL 18 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.67 1mtqA11 VAL 18 HG23 -0.00 0.06 -0.13 -0.04 0.95 0.84 1mtqA11 CYS 19 H 0.04 0.20 -0.00 -0.55 8.50 8.19 1mtqA11 CYS 19 HA 0.03 0.23 0.42 -0.75 4.58 4.51 1mtqA11 CYS 19 HB2 0.01 0.12 -0.12 -0.04 2.97 2.94 1mtqA11 CYS 19 HB3 0.01 -0.06 -0.06 -0.04 2.97 2.82