============================================================================= 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 10.297 4.102 -3.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA10 ILE 1 H -0.00 0.00 0.13 -0.55 8.25 7.83 1mtqA10 ILE 1 HA 0.00 -0.11 0.21 -0.75 4.18 3.53 1mtqA10 ILE 1 HB 0.00 -0.13 0.03 -0.04 1.89 1.75 1mtqA10 ILE 1 HG12 0.00 0.07 -0.19 -0.04 1.49 1.33 1mtqA10 ILE 1 HG13 0.00 -0.01 0.02 -0.04 1.21 1.17 1mtqA10 ILE 1 HG23 0.00 -0.00 0.03 -0.04 0.93 0.91 1mtqA10 ILE 1 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 1mtqA10 ARG 2 H 0.00 0.03 0.13 -0.55 8.46 8.07 1mtqA10 ARG 2 HA 0.00 0.24 0.87 -0.75 4.34 4.70 1mtqA10 ARG 2 HB2 0.00 0.02 0.03 -0.04 1.90 1.91 1mtqA10 ARG 2 HB3 0.00 -0.04 0.07 -0.04 1.80 1.79 1mtqA10 ARG 2 HG2 0.00 0.00 0.00 -0.04 1.67 1.63 1mtqA10 ARG 2 HG3 0.00 -0.01 -0.09 -0.04 1.67 1.53 1mtqA10 ARG 2 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1mtqA10 ARG 2 HD3 0.00 0.04 0.18 -0.04 3.22 3.40 1mtqA10 ASP 3 H 0.00 -0.09 0.03 -0.55 8.40 7.79 1mtqA10 ASP 3 HA 0.00 0.21 0.42 -0.75 4.63 4.50 1mtqA10 ASP 3 HB2 0.00 0.05 0.05 -0.04 2.71 2.77 1mtqA10 ASP 3 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 1mtqA10 CYS 5 H 0.00 0.16 0.06 -0.55 8.50 8.17 1mtqA10 CYS 5 HA 0.00 -0.08 -0.00 -0.75 4.58 3.75 1mtqA10 CYS 5 HB2 0.00 0.07 0.23 -0.04 2.97 3.23 1mtqA10 CYS 5 HB3 0.00 0.01 -0.04 -0.04 2.97 2.91 1mtqA10 CYS 6 H 0.00 0.09 0.12 -0.55 8.50 8.17 1mtqA10 CYS 6 HA 0.01 0.11 0.44 -0.75 4.58 4.38 1mtqA10 CYS 6 HB2 0.01 0.04 0.13 -0.04 2.97 3.11 1mtqA10 CYS 6 HB3 0.01 -0.05 0.15 -0.04 2.97 3.04 1mtqA10 SER 7 H 0.00 0.08 -0.03 -0.55 8.46 7.97 1mtqA10 SER 7 HA 0.01 0.20 0.54 -0.75 4.49 4.48 1mtqA10 SER 7 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1mtqA10 SER 7 HB3 0.00 0.04 0.17 -0.04 3.93 4.10 1mtqA10 ASN 8 H 0.01 0.41 -1.19 -0.55 8.53 7.21 1mtqA10 ASN 8 HA 0.00 0.22 0.85 -0.75 4.76 5.08 1mtqA10 ASN 8 HB2 0.00 -0.02 -0.17 -0.04 2.88 2.65 1mtqA10 ASN 8 HB3 0.00 0.14 0.09 -0.04 2.79 2.98 1mtqA10 ASN 8 HD21 0.00 0.02 -0.11 -0.04 7.03 6.89 1mtqA10 ASN 8 HD22 0.00 0.02 -0.02 -0.04 7.74 7.69 1mtqA10 PRO 9 HA 0.00 0.15 0.37 -0.51 4.44 4.45 1mtqA10 PRO 9 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1mtqA10 PRO 9 HB3 0.00 0.08 0.09 -0.04 2.02 2.16 1mtqA10 PRO 9 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 1mtqA10 PRO 9 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1mtqA10 PRO 9 HD2 0.00 0.05 0.27 -0.04 3.68 3.97 1mtqA10 PRO 9 HD3 0.00 0.29 0.16 -0.04 3.65 4.06 1mtqA10 ALA 10 H 0.00 0.13 -0.08 -0.55 8.40 7.91 1mtqA10 ALA 10 HA 0.00 0.12 0.42 -0.75 4.34 4.13 1mtqA10 ALA 10 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1mtqA10 CYS 11 H 0.00 0.00 -0.27 -0.55 8.50 7.68 1mtqA10 CYS 11 HA 0.00 0.02 0.36 -0.75 4.58 4.21 1mtqA10 CYS 11 HB2 0.00 -0.12 0.08 -0.04 2.97 2.90 1mtqA10 CYS 11 HB3 0.01 0.25 0.17 -0.04 2.97 3.35 1mtqA10 ARG 12 H 0.01 0.48 -0.22 -0.55 8.46 8.18 1mtqA10 ARG 12 HA 0.01 0.11 0.41 -0.75 4.34 4.12 1mtqA10 ARG 12 HB2 0.01 0.14 0.14 -0.04 1.90 2.15 1mtqA10 ARG 12 HB3 0.01 0.03 0.09 -0.04 1.80 1.89 1mtqA10 ARG 12 HG2 0.02 -0.03 0.05 -0.04 1.67 1.66 1mtqA10 ARG 12 HG3 0.01 -0.05 -0.01 -0.04 1.67 1.58 1mtqA10 ARG 12 HD2 0.01 -0.01 -0.23 -0.04 3.22 2.95 1mtqA10 ARG 12 HD3 0.01 0.04 -0.19 -0.04 3.22 3.05 1mtqA10 VAL 13 H 0.01 0.41 -0.20 -0.55 8.24 7.91 1mtqA10 VAL 13 HA 0.01 0.02 0.42 -0.75 4.13 3.82 1mtqA10 VAL 13 HB 0.00 0.00 0.19 -0.04 2.12 2.27 1mtqA10 VAL 13 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 1mtqA10 VAL 13 HG23 0.00 -0.04 0.02 -0.04 0.95 0.90 1mtqA10 ASN 14 H 0.01 0.64 0.01 -0.55 8.53 8.64 1mtqA10 ASN 14 HA 0.01 -0.01 0.42 -0.75 4.76 4.42 1mtqA10 ASN 14 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 1mtqA10 ASN 14 HB3 0.00 -0.05 -0.02 -0.04 2.79 2.68 1mtqA10 ASN 14 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 1mtqA10 ASN 14 HD22 0.00 -0.05 -0.01 -0.04 7.74 7.65 1mtqA10 ASN 15 H 0.01 0.66 -0.11 -0.55 8.53 8.54 1mtqA10 ASN 15 HA 0.01 0.22 0.78 -0.75 4.76 5.02 1mtqA10 ASN 15 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 1mtqA10 ASN 15 HB3 0.00 -0.04 0.02 -0.04 2.79 2.73 1mtqA10 ASN 15 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.96 1mtqA10 ASN 15 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.62 1mtqA10 HIS 17 H 0.09 0.12 0.11 -0.55 8.41 8.18 1mtqA10 HIS 17 HA 0.00 -0.03 0.19 -0.75 4.63 4.04 1mtqA10 HIS 17 HB2 0.00 -0.01 0.11 -0.04 3.26 3.32 1mtqA10 HIS 17 HB3 0.00 -0.01 0.11 -0.04 3.20 3.25 1mtqA10 HIS 17 HD2 0.00 0.01 -0.13 -0.04 6.97 6.80 1mtqA10 HIS 17 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 1mtqA10 VAL 18 H 0.07 0.12 0.14 -0.55 8.24 8.02 1mtqA10 VAL 18 HA -0.04 0.19 0.79 -0.75 4.13 4.32 1mtqA10 VAL 18 HB 0.01 0.04 0.05 -0.04 2.12 2.19 1mtqA10 VAL 18 HG13 -0.01 -0.03 -0.14 -0.04 0.97 0.76 1mtqA10 VAL 18 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.67 1mtqA10 CYS 19 H 0.04 0.16 0.08 -0.55 8.50 8.22 1mtqA10 CYS 19 HA 0.03 0.22 0.44 -0.75 4.58 4.52 1mtqA10 CYS 19 HB2 0.01 0.11 -0.19 -0.04 2.97 2.86 1mtqA10 CYS 19 HB3 0.01 -0.02 -0.00 -0.04 2.97 2.92