============================================================================= 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 10.032 3.943 -0.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA1 ILE 1 H 0.00 0.00 0.08 -0.55 8.25 7.78 1mtqA1 ILE 1 HA 0.00 -0.08 0.22 -0.75 4.18 3.56 1mtqA1 ILE 1 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 1mtqA1 ILE 1 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 1mtqA1 ILE 1 HG13 0.00 0.00 0.04 -0.04 1.21 1.22 1mtqA1 ILE 1 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 1mtqA1 ILE 1 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 1mtqA1 ARG 2 H 0.00 0.23 0.08 -0.55 8.46 8.23 1mtqA1 ARG 2 HA 0.00 0.07 0.51 -0.75 4.34 4.17 1mtqA1 ARG 2 HB2 0.00 0.18 -0.08 -0.04 1.90 1.97 1mtqA1 ARG 2 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.68 1mtqA1 ARG 2 HG2 0.00 0.01 -0.03 -0.04 1.67 1.61 1mtqA1 ARG 2 HG3 0.00 -0.06 -0.22 -0.04 1.67 1.35 1mtqA1 ARG 2 HD2 0.00 -0.03 0.18 -0.04 3.22 3.33 1mtqA1 ARG 2 HD3 0.00 0.05 0.07 -0.04 3.22 3.30 1mtqA1 ASP 3 H 0.00 0.28 0.11 -0.55 8.40 8.25 1mtqA1 ASP 3 HA 0.00 0.22 0.52 -0.75 4.63 4.61 1mtqA1 ASP 3 HB2 0.00 0.13 -0.10 -0.04 2.71 2.70 1mtqA1 ASP 3 HB3 0.00 0.00 -0.09 -0.04 2.70 2.58 1mtqA1 CYS 5 H 0.00 0.18 0.14 -0.55 8.50 8.27 1mtqA1 CYS 5 HA 0.00 -0.08 0.28 -0.75 4.58 4.03 1mtqA1 CYS 5 HB2 0.00 0.02 -0.28 -0.04 2.97 2.67 1mtqA1 CYS 5 HB3 0.01 0.05 -0.05 -0.04 2.97 2.94 1mtqA1 CYS 6 H 0.01 0.17 0.16 -0.55 8.50 8.29 1mtqA1 CYS 6 HA 0.01 0.12 0.45 -0.75 4.58 4.41 1mtqA1 CYS 6 HB2 0.01 0.01 0.15 -0.04 2.97 3.10 1mtqA1 CYS 6 HB3 0.01 -0.05 0.10 -0.04 2.97 2.98 1mtqA1 SER 7 H 0.01 0.03 -0.03 -0.55 8.46 7.92 1mtqA1 SER 7 HA 0.00 0.18 0.48 -0.75 4.49 4.40 1mtqA1 SER 7 HB2 0.00 -0.05 -0.01 -0.04 3.95 3.85 1mtqA1 SER 7 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 1mtqA1 ASN 8 H 0.01 -0.09 -0.48 -0.55 8.53 7.42 1mtqA1 ASN 8 HA 0.00 0.09 0.36 -0.75 4.76 4.46 1mtqA1 ASN 8 HB2 0.00 -0.02 0.12 -0.04 2.88 2.94 1mtqA1 ASN 8 HB3 0.01 0.12 0.12 -0.04 2.79 3.00 1mtqA1 ASN 8 HD21 0.00 0.00 0.07 -0.04 7.03 7.07 1mtqA1 ASN 8 HD22 0.00 0.05 0.04 -0.04 7.74 7.79 1mtqA1 PRO 9 HA 0.00 0.18 0.40 -0.51 4.44 4.51 1mtqA1 PRO 9 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1mtqA1 PRO 9 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 1mtqA1 PRO 9 HG2 0.00 -0.07 0.15 -0.04 2.03 2.07 1mtqA1 PRO 9 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1mtqA1 PRO 9 HD2 0.00 -0.00 0.26 -0.04 3.68 3.90 1mtqA1 PRO 9 HD3 0.00 0.29 0.24 -0.04 3.65 4.14 1mtqA1 ALA 10 H 0.00 0.13 -0.05 -0.55 8.40 7.93 1mtqA1 ALA 10 HA 0.00 0.13 0.42 -0.75 4.34 4.14 1mtqA1 ALA 10 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1mtqA1 CYS 11 H 0.00 0.00 -0.28 -0.55 8.50 7.68 1mtqA1 CYS 11 HA 0.01 0.02 0.39 -0.75 4.58 4.24 1mtqA1 CYS 11 HB2 0.00 -0.14 0.12 -0.04 2.97 2.92 1mtqA1 CYS 11 HB3 0.01 0.31 0.16 -0.04 2.97 3.41 1mtqA1 ARG 12 H 0.01 0.51 -0.25 -0.55 8.46 8.18 1mtqA1 ARG 12 HA 0.02 0.11 0.38 -0.75 4.34 4.09 1mtqA1 ARG 12 HB2 0.01 0.15 0.04 -0.04 1.90 2.06 1mtqA1 ARG 12 HB3 0.01 0.05 0.11 -0.04 1.80 1.92 1mtqA1 ARG 12 HG2 0.01 -0.01 -0.23 -0.04 1.67 1.40 1mtqA1 ARG 12 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.57 1mtqA1 ARG 12 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 1mtqA1 ARG 12 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1mtqA1 VAL 13 H 0.01 0.39 -0.29 -0.55 8.24 7.79 1mtqA1 VAL 13 HA 0.01 0.03 0.44 -0.75 4.13 3.86 1mtqA1 VAL 13 HB 0.00 0.05 0.17 -0.04 2.12 2.30 1mtqA1 VAL 13 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1mtqA1 VAL 13 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 1mtqA1 ASN 14 H 0.01 0.49 -0.10 -0.55 8.53 8.39 1mtqA1 ASN 14 HA 0.01 0.02 0.49 -0.75 4.76 4.52 1mtqA1 ASN 14 HB2 0.01 0.02 0.16 -0.04 2.88 3.03 1mtqA1 ASN 14 HB3 0.00 -0.06 0.00 -0.04 2.79 2.70 1mtqA1 ASN 14 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.88 1mtqA1 ASN 14 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 1mtqA1 ASN 15 H 0.01 0.82 -0.03 -0.55 8.53 8.79 1mtqA1 ASN 15 HA 0.01 0.21 0.75 -0.75 4.76 4.98 1mtqA1 ASN 15 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 1mtqA1 ASN 15 HB3 0.01 -0.07 0.05 -0.04 2.79 2.74 1mtqA1 ASN 15 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1mtqA1 ASN 15 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.60 1mtqA1 HIS 17 H 0.09 0.15 0.11 -0.55 8.41 8.21 1mtqA1 HIS 17 HA 0.00 0.01 0.23 -0.75 4.63 4.11 1mtqA1 HIS 17 HB2 0.00 -0.02 0.12 -0.04 3.26 3.32 1mtqA1 HIS 17 HB3 0.00 -0.03 0.07 -0.04 3.20 3.20 1mtqA1 HIS 17 HD2 0.00 0.19 -0.06 -0.04 6.97 7.06 1mtqA1 HIS 17 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 1mtqA1 VAL 18 H 0.06 0.31 -1.21 -0.55 8.24 6.84 1mtqA1 VAL 18 HA -0.04 0.12 0.50 -0.75 4.13 3.95 1mtqA1 VAL 18 HB 0.02 0.17 0.01 -0.04 2.12 2.27 1mtqA1 VAL 18 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 1mtqA1 VAL 18 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.86 1mtqA1 CYS 19 H 0.05 0.06 -0.13 -0.55 8.50 7.93 1mtqA1 CYS 19 HA 0.02 0.19 0.44 -0.75 4.58 4.48 1mtqA1 CYS 19 HB2 0.02 -0.01 -0.02 -0.04 2.97 2.92 1mtqA1 CYS 19 HB3 0.04 0.06 0.09 -0.04 2.97 3.12