============================================================================= 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 9.452 4.495 -2.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA4 ILE 1 H 0.00 0.00 0.02 -0.55 8.25 7.72 1mtqA4 ILE 1 HA 0.00 -0.04 0.12 -0.75 4.18 3.51 1mtqA4 ILE 1 HB 0.00 -0.00 0.04 -0.04 1.89 1.88 1mtqA4 ILE 1 HG12 0.00 0.02 0.11 -0.04 1.49 1.58 1mtqA4 ILE 1 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 1mtqA4 ILE 1 HG23 0.00 0.00 -0.06 -0.04 0.93 0.83 1mtqA4 ILE 1 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 1mtqA4 ARG 2 H 0.00 0.18 0.06 -0.55 8.46 8.14 1mtqA4 ARG 2 HA 0.00 0.12 0.37 -0.75 4.34 4.07 1mtqA4 ARG 2 HB2 0.00 0.02 -0.07 -0.04 1.90 1.81 1mtqA4 ARG 2 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 1mtqA4 ARG 2 HG2 0.00 0.04 0.08 -0.04 1.67 1.75 1mtqA4 ARG 2 HG3 0.00 -0.17 0.11 -0.04 1.67 1.57 1mtqA4 ARG 2 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1mtqA4 ARG 2 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1mtqA4 ASP 3 H 0.00 0.02 -0.17 -0.55 8.40 7.71 1mtqA4 ASP 3 HA 0.00 0.14 0.32 -0.75 4.63 4.34 1mtqA4 ASP 3 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 1mtqA4 ASP 3 HB3 -0.00 0.04 0.09 -0.04 2.70 2.78 1mtqA4 CYS 5 H -0.00 0.33 0.12 -0.55 8.50 8.40 1mtqA4 CYS 5 HA -0.00 -0.06 0.33 -0.75 4.58 4.10 1mtqA4 CYS 5 HB2 0.00 0.21 -0.10 -0.04 2.97 3.05 1mtqA4 CYS 5 HB3 0.00 -0.06 -0.05 -0.04 2.97 2.82 1mtqA4 CYS 6 H -0.01 0.10 0.16 -0.55 8.50 8.20 1mtqA4 CYS 6 HA -0.01 0.17 0.71 -0.75 4.58 4.70 1mtqA4 CYS 6 HB2 -0.01 -0.00 0.12 -0.04 2.97 3.04 1mtqA4 CYS 6 HB3 -0.01 -0.06 0.13 -0.04 2.97 2.99 1mtqA4 SER 7 H -0.01 0.00 0.09 -0.55 8.46 8.00 1mtqA4 SER 7 HA -0.01 0.19 0.55 -0.75 4.49 4.47 1mtqA4 SER 7 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1mtqA4 SER 7 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 1mtqA4 ASN 8 H -0.00 -0.05 -0.15 -0.55 8.53 7.79 1mtqA4 ASN 8 HA -0.00 0.10 0.37 -0.75 4.76 4.47 1mtqA4 ASN 8 HB2 -0.00 0.07 0.10 -0.04 2.88 3.00 1mtqA4 ASN 8 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.84 1mtqA4 ASN 8 HD21 -0.00 0.06 0.04 -0.04 7.03 7.08 1mtqA4 ASN 8 HD22 0.00 0.01 0.03 -0.04 7.74 7.73 1mtqA4 PRO 9 HA -0.00 0.17 0.38 -0.51 4.44 4.48 1mtqA4 PRO 9 HB2 0.00 -0.01 0.03 -0.04 2.28 2.27 1mtqA4 PRO 9 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 1mtqA4 PRO 9 HG2 -0.00 0.02 0.11 -0.04 2.03 2.11 1mtqA4 PRO 9 HG3 -0.00 0.15 0.14 -0.04 2.03 2.27 1mtqA4 PRO 9 HD2 -0.00 -0.01 0.23 -0.04 3.68 3.86 1mtqA4 PRO 9 HD3 -0.00 0.23 0.27 -0.04 3.65 4.11 1mtqA4 ALA 10 H 0.00 0.13 -0.07 -0.55 8.40 7.91 1mtqA4 ALA 10 HA 0.00 0.11 0.39 -0.75 4.34 4.08 1mtqA4 ALA 10 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1mtqA4 CYS 11 H 0.00 0.03 -0.29 -0.55 8.50 7.69 1mtqA4 CYS 11 HA 0.00 0.04 0.46 -0.75 4.58 4.33 1mtqA4 CYS 11 HB2 0.00 -0.04 0.11 -0.04 2.97 3.01 1mtqA4 CYS 11 HB3 0.00 0.06 0.09 -0.04 2.97 3.08 1mtqA4 ARG 12 H 0.00 0.41 -0.19 -0.55 8.46 8.13 1mtqA4 ARG 12 HA 0.01 0.18 0.40 -0.75 4.34 4.18 1mtqA4 ARG 12 HB2 -0.00 0.14 0.01 -0.04 1.90 2.01 1mtqA4 ARG 12 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1mtqA4 ARG 12 HG2 0.00 -0.02 -0.20 -0.04 1.67 1.41 1mtqA4 ARG 12 HG3 -0.00 -0.06 0.04 -0.04 1.67 1.61 1mtqA4 ARG 12 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.25 1mtqA4 ARG 12 HD3 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1mtqA4 VAL 13 H 0.00 0.42 -0.34 -0.55 8.24 7.77 1mtqA4 VAL 13 HA 0.01 0.04 0.44 -0.75 4.13 3.86 1mtqA4 VAL 13 HB 0.00 0.03 0.14 -0.04 2.12 2.26 1mtqA4 VAL 13 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.79 1mtqA4 VAL 13 HG23 0.00 -0.04 -0.01 -0.04 0.95 0.86 1mtqA4 ASN 14 H 0.01 0.37 -0.08 -0.55 8.53 8.28 1mtqA4 ASN 14 HA 0.01 0.01 0.45 -0.75 4.76 4.46 1mtqA4 ASN 14 HB2 0.01 0.06 0.19 -0.04 2.88 3.10 1mtqA4 ASN 14 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.69 1mtqA4 ASN 14 HD21 0.00 0.28 0.06 -0.04 7.03 7.33 1mtqA4 ASN 14 HD22 0.00 -0.11 0.02 -0.04 7.74 7.61 1mtqA4 ASN 15 H 0.01 0.81 -0.07 -0.55 8.53 8.73 1mtqA4 ASN 15 HA 0.01 0.20 0.74 -0.75 4.76 4.96 1mtqA4 ASN 15 HB2 0.01 0.04 0.05 -0.04 2.88 2.94 1mtqA4 ASN 15 HB3 0.02 -0.04 0.02 -0.04 2.79 2.74 1mtqA4 ASN 15 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 1mtqA4 ASN 15 HD22 0.01 -0.07 -0.09 -0.04 7.74 7.55 1mtqA4 HIS 17 H 0.06 0.13 0.11 -0.55 8.41 8.16 1mtqA4 HIS 17 HA 0.00 0.01 0.19 -0.75 4.63 4.07 1mtqA4 HIS 17 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 1mtqA4 HIS 17 HB3 0.00 -0.03 0.09 -0.04 3.20 3.22 1mtqA4 HIS 17 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 1mtqA4 HIS 17 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 1mtqA4 VAL 18 H 0.03 0.18 -0.16 -0.55 8.24 7.74 1mtqA4 VAL 18 HA 0.06 0.12 0.56 -0.75 4.13 4.11 1mtqA4 VAL 18 HB 0.01 0.08 0.04 -0.04 2.12 2.21 1mtqA4 VAL 18 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 1mtqA4 VAL 18 HG23 0.03 0.02 -0.13 -0.04 0.95 0.82 1mtqA4 CYS 19 H -0.02 0.05 -0.04 -0.55 8.50 7.94 1mtqA4 CYS 19 HA -0.02 0.19 0.44 -0.75 4.58 4.44 1mtqA4 CYS 19 HB2 -0.02 -0.02 -0.08 -0.04 2.97 2.81 1mtqA4 CYS 19 HB3 -0.04 0.07 0.09 -0.04 2.97 3.05