============================================================================= 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 9.474 4.440 -2.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mtqA12 ILE 1 H -0.00 0.00 0.14 -0.55 8.25 7.84 1mtqA12 ILE 1 HA -0.00 -0.05 0.19 -0.75 4.18 3.56 1mtqA12 ILE 1 HB -0.00 -0.03 -0.05 -0.04 1.89 1.77 1mtqA12 ILE 1 HG12 -0.00 -0.12 -0.15 -0.04 1.49 1.18 1mtqA12 ILE 1 HG13 -0.00 0.00 -0.06 -0.04 1.21 1.11 1mtqA12 ILE 1 HG23 -0.00 0.01 0.02 -0.04 0.93 0.92 1mtqA12 ILE 1 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 1mtqA12 ARG 2 H -0.00 0.16 0.01 -0.55 8.46 8.08 1mtqA12 ARG 2 HA -0.00 0.22 0.77 -0.75 4.34 4.57 1mtqA12 ARG 2 HB2 -0.00 0.02 0.08 -0.04 1.90 1.96 1mtqA12 ARG 2 HB3 -0.00 -0.01 0.22 -0.04 1.80 1.97 1mtqA12 ARG 2 HG2 -0.00 0.00 0.05 -0.04 1.67 1.68 1mtqA12 ARG 2 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1mtqA12 ARG 2 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1mtqA12 ARG 2 HD3 -0.00 0.07 0.03 -0.04 3.22 3.27 1mtqA12 ASP 3 H -0.00 0.43 -0.31 -0.55 8.40 7.97 1mtqA12 ASP 3 HA -0.00 0.16 0.42 -0.75 4.63 4.46 1mtqA12 ASP 3 HB2 -0.00 0.01 -0.05 -0.04 2.71 2.63 1mtqA12 ASP 3 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 1mtqA12 CYS 5 H -0.01 0.20 0.09 -0.55 8.50 8.24 1mtqA12 CYS 5 HA -0.00 -0.10 0.16 -0.75 4.58 3.89 1mtqA12 CYS 5 HB2 -0.01 0.04 0.08 -0.04 2.97 3.05 1mtqA12 CYS 5 HB3 -0.01 0.00 0.01 -0.04 2.97 2.93 1mtqA12 CYS 6 H -0.01 0.13 0.13 -0.55 8.50 8.21 1mtqA12 CYS 6 HA -0.00 0.11 0.45 -0.75 4.58 4.38 1mtqA12 CYS 6 HB2 -0.01 -0.01 0.13 -0.04 2.97 3.04 1mtqA12 CYS 6 HB3 -0.00 -0.02 0.07 -0.04 2.97 2.98 1mtqA12 SER 7 H -0.00 -0.01 -0.04 -0.55 8.46 7.86 1mtqA12 SER 7 HA 0.00 0.20 0.60 -0.75 4.49 4.53 1mtqA12 SER 7 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.91 1mtqA12 SER 7 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1mtqA12 ASN 8 H -0.00 -0.09 -0.21 -0.55 8.53 7.69 1mtqA12 ASN 8 HA 0.00 0.09 0.38 -0.75 4.76 4.48 1mtqA12 ASN 8 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.93 1mtqA12 ASN 8 HB3 -0.00 0.04 0.09 -0.04 2.79 2.87 1mtqA12 ASN 8 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 1mtqA12 ASN 8 HD22 -0.00 0.05 0.01 -0.04 7.74 7.75 1mtqA12 PRO 9 HA 0.00 0.19 0.44 -0.51 4.44 4.56 1mtqA12 PRO 9 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 1mtqA12 PRO 9 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 1mtqA12 PRO 9 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 1mtqA12 PRO 9 HG3 0.00 0.15 0.14 -0.04 2.03 2.28 1mtqA12 PRO 9 HD2 0.00 -0.03 0.24 -0.04 3.68 3.85 1mtqA12 PRO 9 HD3 0.00 0.21 0.28 -0.04 3.65 4.10 1mtqA12 ALA 10 H 0.00 0.14 -0.01 -0.55 8.40 7.99 1mtqA12 ALA 10 HA 0.00 0.13 0.41 -0.75 4.34 4.12 1mtqA12 ALA 10 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1mtqA12 CYS 11 H 0.00 0.01 -0.29 -0.55 8.50 7.67 1mtqA12 CYS 11 HA 0.00 0.05 0.39 -0.75 4.58 4.27 1mtqA12 CYS 11 HB2 -0.00 -0.08 0.05 -0.04 2.97 2.90 1mtqA12 CYS 11 HB3 -0.00 0.19 0.06 -0.04 2.97 3.18 1mtqA12 ARG 12 H 0.00 0.28 -0.36 -0.55 8.46 7.83 1mtqA12 ARG 12 HA 0.01 0.09 0.35 -0.75 4.34 4.04 1mtqA12 ARG 12 HB2 0.01 0.23 0.11 -0.04 1.90 2.21 1mtqA12 ARG 12 HB3 0.01 0.08 0.13 -0.04 1.80 1.98 1mtqA12 ARG 12 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.43 1mtqA12 ARG 12 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1mtqA12 ARG 12 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 1mtqA12 ARG 12 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1mtqA12 VAL 13 H 0.01 0.40 -0.25 -0.55 8.24 7.85 1mtqA12 VAL 13 HA 0.01 0.03 0.41 -0.75 4.13 3.83 1mtqA12 VAL 13 HB 0.00 0.03 0.15 -0.04 2.12 2.26 1mtqA12 VAL 13 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1mtqA12 VAL 13 HG23 0.00 -0.03 0.01 -0.04 0.95 0.88 1mtqA12 ASN 14 H 0.01 0.45 -0.07 -0.55 8.53 8.37 1mtqA12 ASN 14 HA 0.01 0.00 0.43 -0.75 4.76 4.44 1mtqA12 ASN 14 HB2 0.00 0.03 0.17 -0.04 2.88 3.04 1mtqA12 ASN 14 HB3 0.00 -0.05 -0.01 -0.04 2.79 2.69 1mtqA12 ASN 14 HD21 0.00 0.12 -0.09 -0.04 7.03 7.02 1mtqA12 ASN 14 HD22 0.00 -0.10 -0.01 -0.04 7.74 7.59 1mtqA12 ASN 15 H 0.01 0.76 -0.09 -0.55 8.53 8.67 1mtqA12 ASN 15 HA 0.01 0.22 0.76 -0.75 4.76 5.00 1mtqA12 ASN 15 HB2 0.00 0.01 0.06 -0.04 2.88 2.91 1mtqA12 ASN 15 HB3 0.00 -0.04 0.03 -0.04 2.79 2.75 1mtqA12 ASN 15 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1mtqA12 ASN 15 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 1mtqA12 HIS 17 H 0.09 0.13 0.10 -0.55 8.41 8.18 1mtqA12 HIS 17 HA 0.00 0.02 0.17 -0.75 4.63 4.07 1mtqA12 HIS 17 HB2 0.00 -0.02 0.10 -0.04 3.26 3.30 1mtqA12 HIS 17 HB3 0.00 -0.03 0.06 -0.04 3.20 3.19 1mtqA12 HIS 17 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 1mtqA12 HIS 17 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 1mtqA12 VAL 18 H -0.00 0.21 -0.32 -0.55 8.24 7.58 1mtqA12 VAL 18 HA -0.09 0.10 0.42 -0.75 4.13 3.81 1mtqA12 VAL 18 HB -0.02 0.05 0.03 -0.04 2.12 2.14 1mtqA12 VAL 18 HG13 -0.03 -0.03 -0.23 -0.04 0.97 0.65 1mtqA12 VAL 18 HG23 -0.01 0.05 -0.08 -0.04 0.95 0.86 1mtqA12 CYS 19 H -0.04 0.05 -0.11 -0.55 8.50 7.85 1mtqA12 CYS 19 HA -0.06 0.19 0.44 -0.75 4.58 4.40 1mtqA12 CYS 19 HB2 -0.02 -0.07 -0.03 -0.04 2.97 2.80 1mtqA12 CYS 19 HB3 -0.01 0.07 0.07 -0.04 2.97 3.05