============================================================================= 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 9.738 4.386 -2.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA20 ILE 1 H -0.00 0.00 0.08 -0.55 8.25 7.78 1mtqA20 ILE 1 HA -0.00 -0.07 0.22 -0.75 4.18 3.57 1mtqA20 ILE 1 HB -0.00 -0.02 0.04 -0.04 1.89 1.87 1mtqA20 ILE 1 HG12 -0.00 -0.00 0.02 -0.04 1.49 1.46 1mtqA20 ILE 1 HG13 -0.00 0.01 0.05 -0.04 1.21 1.22 1mtqA20 ILE 1 HG23 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1mtqA20 ILE 1 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.87 1mtqA20 ARG 2 H -0.00 0.25 0.06 -0.55 8.46 8.21 1mtqA20 ARG 2 HA -0.00 0.03 0.49 -0.75 4.34 4.10 1mtqA20 ARG 2 HB2 -0.01 0.19 -0.12 -0.04 1.90 1.92 1mtqA20 ARG 2 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.70 1mtqA20 ARG 2 HG2 -0.01 -0.04 -0.18 -0.04 1.67 1.40 1mtqA20 ARG 2 HG3 -0.00 0.01 0.08 -0.04 1.67 1.71 1mtqA20 ARG 2 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1mtqA20 ARG 2 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1mtqA20 ASP 3 H -0.00 0.17 0.07 -0.55 8.40 8.09 1mtqA20 ASP 3 HA -0.00 0.13 0.28 -0.75 4.63 4.28 1mtqA20 ASP 3 HB2 -0.01 0.08 -0.12 -0.04 2.71 2.62 1mtqA20 ASP 3 HB3 -0.01 0.21 0.12 -0.04 2.70 2.99 1mtqA20 CYS 5 H -0.00 0.12 0.09 -0.55 8.50 8.16 1mtqA20 CYS 5 HA 0.00 -0.05 0.28 -0.75 4.58 4.05 1mtqA20 CYS 5 HB2 0.00 0.01 0.07 -0.04 2.97 3.01 1mtqA20 CYS 5 HB3 0.00 -0.04 -0.05 -0.04 2.97 2.83 1mtqA20 CYS 6 H -0.00 -0.02 -0.94 -0.55 8.50 6.98 1mtqA20 CYS 6 HA -0.01 0.03 0.42 -0.75 4.58 4.27 1mtqA20 CYS 6 HB2 -0.01 -0.14 0.07 -0.04 2.97 2.85 1mtqA20 CYS 6 HB3 -0.01 0.47 0.26 -0.04 2.97 3.66 1mtqA20 SER 7 H -0.01 0.69 0.18 -0.55 8.46 8.78 1mtqA20 SER 7 HA -0.01 0.12 0.61 -0.75 4.49 4.46 1mtqA20 SER 7 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 1mtqA20 SER 7 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.03 1mtqA20 ASN 8 H -0.00 0.55 -0.84 -0.55 8.53 7.69 1mtqA20 ASN 8 HA -0.00 0.18 0.77 -0.75 4.76 4.96 1mtqA20 ASN 8 HB2 -0.00 0.03 -0.28 -0.04 2.88 2.59 1mtqA20 ASN 8 HB3 -0.00 0.04 0.14 -0.04 2.79 2.92 1mtqA20 ASN 8 HD21 -0.00 0.05 -0.05 -0.04 7.03 6.99 1mtqA20 ASN 8 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1mtqA20 PRO 9 HA -0.00 0.15 0.43 -0.51 4.44 4.51 1mtqA20 PRO 9 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 1mtqA20 PRO 9 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1mtqA20 PRO 9 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1mtqA20 PRO 9 HG3 -0.00 0.09 0.05 -0.04 2.03 2.13 1mtqA20 PRO 9 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 1mtqA20 PRO 9 HD3 -0.00 0.25 0.10 -0.04 3.65 3.96 1mtqA20 ALA 10 H 0.00 0.15 -0.06 -0.55 8.40 7.94 1mtqA20 ALA 10 HA 0.00 0.12 0.42 -0.75 4.34 4.13 1mtqA20 ALA 10 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1mtqA20 CYS 11 H 0.00 0.05 -0.22 -0.55 8.50 7.79 1mtqA20 CYS 11 HA 0.00 0.04 0.41 -0.75 4.58 4.27 1mtqA20 CYS 11 HB2 0.00 -0.08 0.13 -0.04 2.97 2.98 1mtqA20 CYS 11 HB3 0.00 0.34 0.14 -0.04 2.97 3.41 1mtqA20 ARG 12 H 0.00 0.42 -0.21 -0.55 8.46 8.12 1mtqA20 ARG 12 HA 0.01 0.08 0.38 -0.75 4.34 4.05 1mtqA20 ARG 12 HB2 -0.00 0.17 0.19 -0.04 1.90 2.22 1mtqA20 ARG 12 HB3 0.00 0.06 0.13 -0.04 1.80 1.95 1mtqA20 ARG 12 HG2 -0.00 -0.08 0.04 -0.04 1.67 1.59 1mtqA20 ARG 12 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 1mtqA20 ARG 12 HD2 0.00 0.01 -0.23 -0.04 3.22 2.97 1mtqA20 ARG 12 HD3 0.01 0.03 -0.23 -0.04 3.22 2.99 1mtqA20 VAL 13 H 0.00 0.42 -0.23 -0.55 8.24 7.88 1mtqA20 VAL 13 HA 0.01 0.02 0.41 -0.75 4.13 3.81 1mtqA20 VAL 13 HB 0.00 0.04 0.18 -0.04 2.12 2.30 1mtqA20 VAL 13 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1mtqA20 VAL 13 HG23 0.00 -0.03 0.03 -0.04 0.95 0.92 1mtqA20 ASN 14 H 0.01 0.54 -0.08 -0.55 8.53 8.45 1mtqA20 ASN 14 HA 0.01 -0.02 0.42 -0.75 4.76 4.41 1mtqA20 ASN 14 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 1mtqA20 ASN 14 HB3 0.01 -0.06 0.00 -0.04 2.79 2.70 1mtqA20 ASN 14 HD21 0.00 -0.06 -0.05 -0.04 7.03 6.88 1mtqA20 ASN 14 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1mtqA20 ASN 15 H 0.01 0.77 -0.03 -0.55 8.53 8.74 1mtqA20 ASN 15 HA 0.01 0.23 0.76 -0.75 4.76 5.01 1mtqA20 ASN 15 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 1mtqA20 ASN 15 HB3 0.02 -0.04 0.02 -0.04 2.79 2.75 1mtqA20 ASN 15 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.94 1mtqA20 ASN 15 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 1mtqA20 HIS 17 H 0.05 0.11 0.10 -0.55 8.41 8.13 1mtqA20 HIS 17 HA 0.00 0.01 0.17 -0.75 4.63 4.06 1mtqA20 HIS 17 HB2 0.00 -0.02 0.11 -0.04 3.26 3.31 1mtqA20 HIS 17 HB3 0.00 -0.02 0.09 -0.04 3.20 3.22 1mtqA20 HIS 17 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 1mtqA20 HIS 17 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1mtqA20 VAL 18 H 0.03 0.12 0.00 -0.55 8.24 7.85 1mtqA20 VAL 18 HA 0.06 0.15 0.60 -0.75 4.13 4.19 1mtqA20 VAL 18 HB 0.01 0.02 0.04 -0.04 2.12 2.15 1mtqA20 VAL 18 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1mtqA20 VAL 18 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 1mtqA20 CYS 19 H -0.02 0.02 -0.02 -0.55 8.50 7.93 1mtqA20 CYS 19 HA -0.02 0.18 0.42 -0.75 4.58 4.42 1mtqA20 CYS 19 HB2 -0.02 -0.07 -0.02 -0.04 2.97 2.82 1mtqA20 CYS 19 HB3 -0.04 0.05 0.08 -0.04 2.97 3.03