============================================================================= 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 9.531 4.392 -1.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA2 ILE 1 H 0.00 0.00 0.05 -0.55 8.25 7.75 1mtqA2 ILE 1 HA 0.00 -0.07 0.14 -0.75 4.18 3.49 1mtqA2 ILE 1 HB 0.01 0.03 0.05 -0.04 1.89 1.94 1mtqA2 ILE 1 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 1mtqA2 ILE 1 HG13 0.00 0.01 0.02 -0.04 1.21 1.20 1mtqA2 ILE 1 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 1mtqA2 ILE 1 HD13 0.00 -0.01 0.02 -0.04 0.88 0.86 1mtqA2 ARG 2 H 0.00 0.10 0.06 -0.55 8.46 8.07 1mtqA2 ARG 2 HA -0.00 0.16 0.41 -0.75 4.34 4.16 1mtqA2 ARG 2 HB2 -0.00 -0.07 0.11 -0.04 1.90 1.89 1mtqA2 ARG 2 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.76 1mtqA2 ARG 2 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1mtqA2 ARG 2 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1mtqA2 ARG 2 HD2 -0.00 -0.10 0.05 -0.04 3.22 3.13 1mtqA2 ARG 2 HD3 0.00 0.03 -0.17 -0.04 3.22 3.04 1mtqA2 ASP 3 H -0.00 0.03 -0.05 -0.55 8.40 7.83 1mtqA2 ASP 3 HA -0.00 0.14 0.29 -0.75 4.63 4.30 1mtqA2 ASP 3 HB2 -0.00 0.01 0.09 -0.04 2.71 2.76 1mtqA2 ASP 3 HB3 -0.00 0.06 0.09 -0.04 2.70 2.80 1mtqA2 CYS 5 H -0.00 0.17 -0.06 -0.55 8.50 8.07 1mtqA2 CYS 5 HA -0.00 -0.16 0.33 -0.75 4.58 3.99 1mtqA2 CYS 5 HB2 0.00 -0.06 0.16 -0.04 2.97 3.03 1mtqA2 CYS 5 HB3 0.00 0.31 -0.27 -0.04 2.97 2.97 1mtqA2 CYS 6 H -0.01 0.28 0.04 -0.55 8.50 8.26 1mtqA2 CYS 6 HA -0.01 0.05 0.43 -0.75 4.58 4.30 1mtqA2 CYS 6 HB2 -0.01 0.42 0.26 -0.04 2.97 3.59 1mtqA2 CYS 6 HB3 -0.01 -0.12 0.13 -0.04 2.97 2.93 1mtqA2 SER 7 H -0.01 -0.02 -0.04 -0.55 8.46 7.85 1mtqA2 SER 7 HA -0.01 0.20 0.65 -0.75 4.49 4.58 1mtqA2 SER 7 HB2 -0.00 -0.06 0.04 -0.04 3.95 3.89 1mtqA2 SER 7 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 1mtqA2 ASN 8 H -0.00 -0.08 -0.16 -0.55 8.53 7.74 1mtqA2 ASN 8 HA -0.00 0.07 0.39 -0.75 4.76 4.46 1mtqA2 ASN 8 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 1mtqA2 ASN 8 HB3 -0.00 0.03 0.15 -0.04 2.79 2.94 1mtqA2 ASN 8 HD21 -0.00 0.04 0.03 -0.04 7.03 7.06 1mtqA2 ASN 8 HD22 0.00 0.03 0.03 -0.04 7.74 7.75 1mtqA2 PRO 9 HA -0.00 0.19 0.42 -0.51 4.44 4.54 1mtqA2 PRO 9 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 1mtqA2 PRO 9 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 1mtqA2 PRO 9 HG2 -0.00 -0.07 0.16 -0.04 2.03 2.07 1mtqA2 PRO 9 HG3 -0.00 0.09 0.12 -0.04 2.03 2.19 1mtqA2 PRO 9 HD2 -0.00 -0.00 0.26 -0.04 3.68 3.89 1mtqA2 PRO 9 HD3 -0.00 0.31 0.25 -0.04 3.65 4.16 1mtqA2 ALA 10 H 0.00 0.13 -0.02 -0.55 8.40 7.97 1mtqA2 ALA 10 HA 0.00 0.12 0.41 -0.75 4.34 4.12 1mtqA2 ALA 10 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 1mtqA2 CYS 11 H 0.00 0.03 -0.20 -0.55 8.50 7.78 1mtqA2 CYS 11 HA 0.00 0.04 0.40 -0.75 4.58 4.27 1mtqA2 CYS 11 HB2 0.00 -0.07 0.11 -0.04 2.97 2.97 1mtqA2 CYS 11 HB3 0.00 0.14 0.11 -0.04 2.97 3.18 1mtqA2 ARG 12 H 0.00 0.32 -0.31 -0.55 8.46 7.92 1mtqA2 ARG 12 HA 0.01 0.15 0.40 -0.75 4.34 4.14 1mtqA2 ARG 12 HB2 -0.00 0.32 0.08 -0.04 1.90 2.26 1mtqA2 ARG 12 HB3 0.00 -0.02 0.05 -0.04 1.80 1.80 1mtqA2 ARG 12 HG2 0.00 -0.07 -0.10 -0.04 1.67 1.46 1mtqA2 ARG 12 HG3 -0.00 -0.09 0.06 -0.04 1.67 1.60 1mtqA2 ARG 12 HD2 -0.01 -0.11 0.02 -0.04 3.22 3.07 1mtqA2 ARG 12 HD3 -0.01 0.27 0.01 -0.04 3.22 3.44 1mtqA2 VAL 13 H 0.00 0.37 -0.30 -0.55 8.24 7.76 1mtqA2 VAL 13 HA 0.01 0.04 0.47 -0.75 4.13 3.89 1mtqA2 VAL 13 HB 0.00 0.02 0.18 -0.04 2.12 2.29 1mtqA2 VAL 13 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.83 1mtqA2 VAL 13 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1mtqA2 ASN 14 H 0.01 0.51 -0.01 -0.55 8.53 8.49 1mtqA2 ASN 14 HA 0.01 0.00 0.44 -0.75 4.76 4.45 1mtqA2 ASN 14 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 1mtqA2 ASN 14 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.70 1mtqA2 ASN 14 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1mtqA2 ASN 14 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 1mtqA2 ASN 15 H 0.01 0.69 -0.14 -0.55 8.53 8.54 1mtqA2 ASN 15 HA 0.01 0.20 0.74 -0.75 4.76 4.96 1mtqA2 ASN 15 HB2 0.01 0.05 0.07 -0.04 2.88 2.98 1mtqA2 ASN 15 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 1mtqA2 ASN 15 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 1mtqA2 ASN 15 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.60 1mtqA2 HIS 17 H 0.05 0.14 0.10 -0.55 8.41 8.16 1mtqA2 HIS 17 HA 0.00 0.02 0.17 -0.75 4.63 4.07 1mtqA2 HIS 17 HB2 0.00 -0.02 0.10 -0.04 3.26 3.30 1mtqA2 HIS 17 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 1mtqA2 HIS 17 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 1mtqA2 HIS 17 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 1mtqA2 VAL 18 H 0.03 0.20 -0.21 -0.55 8.24 7.72 1mtqA2 VAL 18 HA 0.06 0.09 0.45 -0.75 4.13 3.98 1mtqA2 VAL 18 HB 0.01 0.06 0.02 -0.04 2.12 2.17 1mtqA2 VAL 18 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1mtqA2 VAL 18 HG23 0.03 0.04 -0.11 -0.04 0.95 0.86 1mtqA2 CYS 19 H -0.02 0.04 -0.08 -0.55 8.50 7.89 1mtqA2 CYS 19 HA -0.02 0.18 0.51 -0.75 4.58 4.49 1mtqA2 CYS 19 HB2 -0.02 0.06 0.01 -0.04 2.97 2.98 1mtqA2 CYS 19 HB3 -0.04 0.05 0.10 -0.04 2.97 3.04