============================================================================= 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 9.753 4.366 -3.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA19 ILE 1 H -0.00 0.00 0.10 -0.55 8.25 7.80 1mtqA19 ILE 1 HA -0.00 -0.07 0.22 -0.75 4.18 3.58 1mtqA19 ILE 1 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 1mtqA19 ILE 1 HG12 -0.00 -0.02 -0.30 -0.04 1.49 1.14 1mtqA19 ILE 1 HG13 -0.00 -0.02 -0.01 -0.04 1.21 1.14 1mtqA19 ILE 1 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 1mtqA19 ILE 1 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 1mtqA19 ARG 2 H -0.00 0.26 0.13 -0.55 8.46 8.29 1mtqA19 ARG 2 HA -0.00 0.04 0.46 -0.75 4.34 4.09 1mtqA19 ARG 2 HB2 -0.00 0.14 -0.17 -0.04 1.90 1.83 1mtqA19 ARG 2 HB3 -0.00 -0.00 -0.07 -0.04 1.80 1.69 1mtqA19 ARG 2 HG2 -0.00 -0.04 0.08 -0.04 1.67 1.66 1mtqA19 ARG 2 HG3 -0.00 0.00 0.11 -0.04 1.67 1.74 1mtqA19 ARG 2 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1mtqA19 ARG 2 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.22 1mtqA19 ASP 3 H -0.00 0.12 0.08 -0.55 8.40 8.05 1mtqA19 ASP 3 HA -0.00 0.16 0.38 -0.75 4.63 4.41 1mtqA19 ASP 3 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 1mtqA19 ASP 3 HB3 -0.00 0.04 0.08 -0.04 2.70 2.78 1mtqA19 CYS 5 H -0.01 0.20 0.08 -0.55 8.50 8.22 1mtqA19 CYS 5 HA -0.00 -0.09 0.09 -0.75 4.58 3.82 1mtqA19 CYS 5 HB2 -0.01 0.04 0.13 -0.04 2.97 3.09 1mtqA19 CYS 5 HB3 -0.01 -0.00 0.03 -0.04 2.97 2.95 1mtqA19 CYS 6 H -0.01 0.11 0.12 -0.55 8.50 8.18 1mtqA19 CYS 6 HA -0.01 0.15 0.42 -0.75 4.58 4.39 1mtqA19 CYS 6 HB2 -0.01 0.02 0.11 -0.04 2.97 3.04 1mtqA19 CYS 6 HB3 -0.01 -0.06 0.12 -0.04 2.97 2.97 1mtqA19 SER 7 H -0.00 0.02 0.00 -0.55 8.46 7.93 1mtqA19 SER 7 HA -0.00 0.15 0.42 -0.75 4.49 4.31 1mtqA19 SER 7 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.90 1mtqA19 SER 7 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 1mtqA19 ASN 8 H -0.00 -0.07 -0.41 -0.55 8.53 7.50 1mtqA19 ASN 8 HA -0.00 0.08 0.39 -0.75 4.76 4.48 1mtqA19 ASN 8 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 1mtqA19 ASN 8 HB3 -0.00 0.10 0.08 -0.04 2.79 2.92 1mtqA19 ASN 8 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 1mtqA19 ASN 8 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 1mtqA19 PRO 9 HA 0.00 0.18 0.38 -0.51 4.44 4.50 1mtqA19 PRO 9 HB2 0.00 -0.03 0.08 -0.04 2.28 2.29 1mtqA19 PRO 9 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1mtqA19 PRO 9 HG2 0.00 0.01 0.12 -0.04 2.03 2.13 1mtqA19 PRO 9 HG3 0.00 0.14 0.15 -0.04 2.03 2.28 1mtqA19 PRO 9 HD2 0.00 -0.02 0.24 -0.04 3.68 3.86 1mtqA19 PRO 9 HD3 0.00 0.27 0.32 -0.04 3.65 4.20 1mtqA19 ALA 10 H 0.00 0.13 -0.05 -0.55 8.40 7.93 1mtqA19 ALA 10 HA 0.00 0.12 0.42 -0.75 4.34 4.13 1mtqA19 ALA 10 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1mtqA19 CYS 11 H 0.00 0.01 -0.28 -0.55 8.50 7.69 1mtqA19 CYS 11 HA 0.00 0.03 0.38 -0.75 4.58 4.24 1mtqA19 CYS 11 HB2 -0.00 -0.12 0.07 -0.04 2.97 2.88 1mtqA19 CYS 11 HB3 -0.00 0.37 0.09 -0.04 2.97 3.39 1mtqA19 ARG 12 H 0.00 0.47 -0.26 -0.55 8.46 8.11 1mtqA19 ARG 12 HA 0.01 0.11 0.41 -0.75 4.34 4.12 1mtqA19 ARG 12 HB2 0.00 0.28 0.09 -0.04 1.90 2.24 1mtqA19 ARG 12 HB3 0.01 0.00 0.05 -0.04 1.80 1.82 1mtqA19 ARG 12 HG2 0.01 -0.07 -0.07 -0.04 1.67 1.51 1mtqA19 ARG 12 HG3 0.01 -0.06 0.08 -0.04 1.67 1.66 1mtqA19 ARG 12 HD2 0.00 0.19 0.01 -0.04 3.22 3.39 1mtqA19 ARG 12 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.09 1mtqA19 VAL 13 H 0.01 0.35 -0.28 -0.55 8.24 7.77 1mtqA19 VAL 13 HA 0.01 0.04 0.47 -0.75 4.13 3.90 1mtqA19 VAL 13 HB 0.00 0.01 0.19 -0.04 2.12 2.28 1mtqA19 VAL 13 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1mtqA19 VAL 13 HG23 0.00 -0.03 0.01 -0.04 0.95 0.89 1mtqA19 ASN 14 H 0.01 0.63 -0.00 -0.55 8.53 8.61 1mtqA19 ASN 14 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1mtqA19 ASN 14 HB2 0.00 0.04 0.16 -0.04 2.88 3.04 1mtqA19 ASN 14 HB3 0.00 -0.05 -0.01 -0.04 2.79 2.69 1mtqA19 ASN 14 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 1mtqA19 ASN 14 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 1mtqA19 ASN 15 H 0.01 0.69 -0.15 -0.55 8.53 8.53 1mtqA19 ASN 15 HA 0.01 0.20 0.75 -0.75 4.76 4.97 1mtqA19 ASN 15 HB2 0.00 0.05 0.08 -0.04 2.88 2.98 1mtqA19 ASN 15 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 1mtqA19 ASN 15 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1mtqA19 ASN 15 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.60 1mtqA19 HIS 17 H 0.08 0.18 0.10 -0.55 8.41 8.23 1mtqA19 HIS 17 HA 0.00 -0.00 0.18 -0.75 4.63 4.05 1mtqA19 HIS 17 HB2 0.00 -0.01 0.10 -0.04 3.26 3.31 1mtqA19 HIS 17 HB3 0.00 -0.01 0.02 -0.04 3.20 3.16 1mtqA19 HIS 17 HD2 0.00 -0.01 -0.01 -0.04 6.97 6.91 1mtqA19 HIS 17 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 1mtqA19 VAL 18 H 0.00 0.31 -0.40 -0.55 8.24 7.60 1mtqA19 VAL 18 HA -0.08 0.06 0.35 -0.75 4.13 3.71 1mtqA19 VAL 18 HB -0.01 0.17 0.10 -0.04 2.12 2.33 1mtqA19 VAL 18 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 1mtqA19 VAL 18 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 1mtqA19 CYS 19 H -0.04 0.21 -0.12 -0.55 8.50 8.00 1mtqA19 CYS 19 HA -0.08 0.23 0.42 -0.75 4.58 4.40 1mtqA19 CYS 19 HB2 -0.04 0.10 -0.09 -0.04 2.97 2.90 1mtqA19 CYS 19 HB3 -0.02 -0.05 -0.08 -0.04 2.97 2.77