============================================================================= 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 9.255 4.615 -2.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA17 ILE 1 H -0.00 0.00 0.07 -0.55 8.25 7.77 1mtqA17 ILE 1 HA -0.00 -0.14 0.21 -0.75 4.18 3.50 1mtqA17 ILE 1 HB -0.00 0.07 0.02 -0.04 1.89 1.93 1mtqA17 ILE 1 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 1mtqA17 ILE 1 HG13 -0.00 0.05 0.03 -0.04 1.21 1.26 1mtqA17 ILE 1 HG23 -0.00 -0.04 -0.13 -0.04 0.93 0.72 1mtqA17 ILE 1 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 1mtqA17 ARG 2 H -0.00 0.04 0.09 -0.55 8.46 8.03 1mtqA17 ARG 2 HA -0.01 0.25 0.73 -0.75 4.34 4.56 1mtqA17 ARG 2 HB2 -0.00 -0.14 0.19 -0.04 1.90 1.90 1mtqA17 ARG 2 HB3 -0.01 0.08 0.05 -0.04 1.80 1.89 1mtqA17 ARG 2 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 1mtqA17 ARG 2 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1mtqA17 ARG 2 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 1mtqA17 ARG 2 HD3 -0.00 0.05 -0.21 -0.04 3.22 3.01 1mtqA17 ASP 3 H -0.01 0.03 0.10 -0.55 8.40 7.97 1mtqA17 ASP 3 HA -0.01 0.23 0.34 -0.75 4.63 4.44 1mtqA17 ASP 3 HB2 -0.01 0.18 -0.20 -0.04 2.71 2.64 1mtqA17 ASP 3 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.69 1mtqA17 CYS 5 H -0.01 0.20 0.00 -0.55 8.50 8.15 1mtqA17 CYS 5 HA -0.00 -0.07 0.26 -0.75 4.58 4.02 1mtqA17 CYS 5 HB2 -0.01 -0.02 -0.08 -0.04 2.97 2.83 1mtqA17 CYS 5 HB3 -0.01 0.03 -0.30 -0.04 2.97 2.65 1mtqA17 CYS 6 H -0.01 0.37 0.54 -0.55 8.50 8.86 1mtqA17 CYS 6 HA -0.00 0.06 0.45 -0.75 4.58 4.33 1mtqA17 CYS 6 HB2 -0.01 0.05 0.19 -0.04 2.97 3.16 1mtqA17 CYS 6 HB3 -0.00 -0.04 0.18 -0.04 2.97 3.07 1mtqA17 SER 7 H -0.00 0.03 -0.01 -0.55 8.46 7.93 1mtqA17 SER 7 HA 0.00 0.22 0.68 -0.75 4.49 4.64 1mtqA17 SER 7 HB2 0.00 0.01 0.02 -0.04 3.95 3.95 1mtqA17 SER 7 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.82 1mtqA17 ASN 8 H -0.00 -0.09 -0.22 -0.55 8.53 7.68 1mtqA17 ASN 8 HA 0.00 0.11 0.42 -0.75 4.76 4.54 1mtqA17 ASN 8 HB2 -0.00 0.01 0.09 -0.04 2.88 2.94 1mtqA17 ASN 8 HB3 0.00 -0.02 0.15 -0.04 2.79 2.88 1mtqA17 ASN 8 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1mtqA17 ASN 8 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 1mtqA17 PRO 9 HA 0.00 0.18 0.37 -0.51 4.44 4.49 1mtqA17 PRO 9 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1mtqA17 PRO 9 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1mtqA17 PRO 9 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 1mtqA17 PRO 9 HG3 0.00 0.16 0.14 -0.04 2.03 2.29 1mtqA17 PRO 9 HD2 0.00 -0.03 0.25 -0.04 3.68 3.86 1mtqA17 PRO 9 HD3 0.00 0.30 0.35 -0.04 3.65 4.26 1mtqA17 ALA 10 H 0.00 0.14 -0.02 -0.55 8.40 7.97 1mtqA17 ALA 10 HA 0.00 0.12 0.39 -0.75 4.34 4.10 1mtqA17 ALA 10 HB3 0.00 0.01 0.07 -0.04 1.41 1.46 1mtqA17 CYS 11 H 0.00 0.02 -0.27 -0.55 8.50 7.70 1mtqA17 CYS 11 HA 0.00 0.06 0.42 -0.75 4.58 4.31 1mtqA17 CYS 11 HB2 0.00 -0.06 0.09 -0.04 2.97 2.96 1mtqA17 CYS 11 HB3 0.00 0.09 0.10 -0.04 2.97 3.13 1mtqA17 ARG 12 H 0.00 0.39 -0.24 -0.55 8.46 8.06 1mtqA17 ARG 12 HA 0.01 0.16 0.38 -0.75 4.34 4.13 1mtqA17 ARG 12 HB2 0.01 0.22 0.07 -0.04 1.90 2.16 1mtqA17 ARG 12 HB3 0.01 0.02 0.11 -0.04 1.80 1.89 1mtqA17 ARG 12 HG2 0.01 -0.02 -0.20 -0.04 1.67 1.43 1mtqA17 ARG 12 HG3 0.02 -0.07 0.02 -0.04 1.67 1.59 1mtqA17 ARG 12 HD2 0.01 0.07 -0.04 -0.04 3.22 3.22 1mtqA17 ARG 12 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 1mtqA17 VAL 13 H 0.01 0.37 -0.37 -0.55 8.24 7.70 1mtqA17 VAL 13 HA 0.01 0.03 0.42 -0.75 4.13 3.83 1mtqA17 VAL 13 HB 0.00 0.08 0.17 -0.04 2.12 2.33 1mtqA17 VAL 13 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1mtqA17 VAL 13 HG23 0.00 0.04 0.00 -0.04 0.95 0.96 1mtqA17 ASN 14 H 0.01 0.37 -0.05 -0.55 8.53 8.30 1mtqA17 ASN 14 HA 0.01 0.01 0.44 -0.75 4.76 4.46 1mtqA17 ASN 14 HB2 0.00 0.03 0.18 -0.04 2.88 3.05 1mtqA17 ASN 14 HB3 0.00 -0.05 -0.00 -0.04 2.79 2.70 1mtqA17 ASN 14 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 1mtqA17 ASN 14 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 1mtqA17 ASN 15 H 0.01 0.81 -0.07 -0.55 8.53 8.73 1mtqA17 ASN 15 HA 0.01 0.22 0.74 -0.75 4.76 4.98 1mtqA17 ASN 15 HB2 0.00 -0.02 0.02 -0.04 2.88 2.85 1mtqA17 ASN 15 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 1mtqA17 ASN 15 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.95 1mtqA17 ASN 15 HD22 0.00 -0.03 -0.06 -0.04 7.74 7.61 1mtqA17 HIS 17 H 0.09 0.13 0.08 -0.55 8.41 8.17 1mtqA17 HIS 17 HA 0.00 0.02 0.16 -0.75 4.63 4.06 1mtqA17 HIS 17 HB2 0.00 -0.02 0.09 -0.04 3.26 3.29 1mtqA17 HIS 17 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 1mtqA17 HIS 17 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 1mtqA17 HIS 17 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1mtqA17 VAL 18 H -0.00 0.18 -0.37 -0.55 8.24 7.50 1mtqA17 VAL 18 HA -0.09 0.11 0.43 -0.75 4.13 3.83 1mtqA17 VAL 18 HB -0.02 0.02 -0.05 -0.04 2.12 2.03 1mtqA17 VAL 18 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.60 1mtqA17 VAL 18 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.81 1mtqA17 CYS 19 H -0.04 0.04 -0.14 -0.55 8.50 7.81 1mtqA17 CYS 19 HA -0.05 0.20 0.42 -0.75 4.58 4.39 1mtqA17 CYS 19 HB2 -0.02 -0.07 -0.04 -0.04 2.97 2.80 1mtqA17 CYS 19 HB3 -0.01 0.06 0.06 -0.04 2.97 3.04