============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 5 0.900 7.966 2.507 3.190 -99.200 -91.000 HIS 14 0.900 -10.089 -0.814 4.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA15 GLY 1 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 2gczA15 GLY 1 HA3 0.00 -0.01 0.15 -0.51 4.01 3.64 2gczA15 CYS 2 H -0.01 0.16 0.01 -0.55 8.50 8.11 2gczA15 CYS 2 HA 0.03 0.24 0.82 -0.75 4.58 4.92 2gczA15 CYS 2 HB2 -0.44 -0.07 0.17 -0.04 2.97 2.59 2gczA15 CYS 2 HB3 -0.22 0.12 -0.06 -0.04 2.97 2.76 2gczA15 CYS 3 H 0.05 0.23 -0.11 -0.55 8.50 8.12 2gczA15 CYS 3 HA 0.05 0.11 0.26 -0.75 4.58 4.26 2gczA15 CYS 3 HB2 0.03 -0.03 0.08 -0.04 2.97 3.01 2gczA15 CYS 3 HB3 0.02 0.20 0.21 -0.04 2.97 3.35 2gczA15 SER 4 H 0.23 0.01 -0.95 -0.55 8.46 7.20 2gczA15 SER 4 HA -0.03 0.22 0.70 -0.75 4.49 4.63 2gczA15 SER 4 HB2 -0.18 -0.00 0.14 -0.04 3.95 3.87 2gczA15 SER 4 HB3 -0.02 0.02 0.00 -0.04 3.93 3.90 2gczA15 HIS 5 H 0.16 0.31 -0.36 -0.55 8.41 7.97 2gczA15 HIS 5 HA -0.00 0.26 0.92 -0.75 4.63 5.05 2gczA15 HIS 5 HB2 -0.01 0.01 0.14 -0.04 3.26 3.37 2gczA15 HIS 5 HB3 -0.00 -0.08 0.10 -0.04 3.20 3.17 2gczA15 HIS 5 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 2gczA15 HIS 5 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.64 2gczA15 PRO 6 HA 0.01 0.16 0.36 -0.51 4.44 4.46 2gczA15 PRO 6 HB2 0.02 -0.00 0.03 -0.04 2.28 2.28 2gczA15 PRO 6 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 2gczA15 PRO 6 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2gczA15 PRO 6 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 2gczA15 PRO 6 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2gczA15 PRO 6 HD3 -0.05 0.27 0.20 -0.04 3.65 4.03 2gczA15 ALA 7 H 0.06 0.17 -0.13 -0.55 8.40 7.95 2gczA15 ALA 7 HA 0.01 0.12 0.48 -0.75 4.34 4.20 2gczA15 ALA 7 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2gczA15 CYS 8 H 0.06 0.12 -0.29 -0.55 8.50 7.84 2gczA15 CYS 8 HA -0.00 0.06 0.39 -0.75 4.58 4.27 2gczA15 CYS 8 HB2 0.07 0.29 0.06 -0.04 2.97 3.34 2gczA15 CYS 8 HB3 0.00 -0.09 -0.09 -0.04 2.97 2.75 2gczA15 ASN 9 H 0.03 0.20 -0.54 -0.55 8.53 7.68 2gczA15 ASN 9 HA -0.00 0.18 0.44 -0.75 4.76 4.62 2gczA15 ASN 9 HB2 0.01 0.03 0.08 -0.04 2.88 2.97 2gczA15 ASN 9 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 2gczA15 ASN 9 HD21 0.01 0.15 -0.03 -0.04 7.03 7.12 2gczA15 ASN 9 HD22 0.00 -0.09 -0.07 -0.04 7.74 7.54 2gczA15 VAL 10 H 0.00 0.22 -0.30 -0.55 8.24 7.62 2gczA15 VAL 10 HA -0.01 0.14 0.64 -0.75 4.13 4.15 2gczA15 VAL 10 HB 0.00 0.08 0.10 -0.04 2.12 2.26 2gczA15 VAL 10 HG13 -0.00 0.05 0.09 -0.04 0.97 1.07 2gczA15 VAL 10 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 2gczA15 ASN 11 H -0.01 0.51 -0.03 -0.55 8.53 8.45 2gczA15 ASN 11 HA -0.02 0.05 0.41 -0.75 4.76 4.44 2gczA15 ASN 11 HB2 -0.02 0.03 0.04 -0.04 2.88 2.90 2gczA15 ASN 11 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 2gczA15 ASN 11 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 2gczA15 ASN 11 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 2gczA15 ASN 12 H -0.03 0.06 -1.11 -0.55 8.53 6.90 2gczA15 ASN 12 HA -0.10 0.13 0.74 -0.75 4.76 4.77 2gczA15 ASN 12 HB2 -0.03 0.44 0.15 -0.04 2.88 3.40 2gczA15 ASN 12 HB3 -0.06 -0.19 0.02 -0.04 2.79 2.52 2gczA15 ASN 12 HD21 -0.02 0.13 -0.06 -0.04 7.03 7.04 2gczA15 ASN 12 HD22 -0.03 -0.03 -0.11 -0.04 7.74 7.53 2gczA15 PRO 13 HA -0.03 0.35 0.52 -0.51 4.44 4.77 2gczA15 PRO 13 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 2gczA15 PRO 13 HB3 -0.02 0.12 0.12 -0.04 2.02 2.20 2gczA15 PRO 13 HG2 -0.30 -0.15 0.14 -0.04 2.03 1.68 2gczA15 PRO 13 HG3 -0.06 0.10 0.07 -0.04 2.03 2.11 2gczA15 PRO 13 HD2 -0.18 0.10 0.04 -0.04 3.68 3.60 2gczA15 PRO 13 HD3 -0.07 0.42 -0.24 -0.04 3.65 3.71 2gczA15 HIS 14 H -0.44 0.21 0.09 -0.55 8.41 7.72 2gczA15 HIS 14 HA 0.00 0.24 0.78 -0.75 4.63 4.90 2gczA15 HIS 14 HB2 0.00 0.04 0.14 -0.04 3.26 3.40 2gczA15 HIS 14 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 2gczA15 HIS 14 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 2gczA15 HIS 14 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2gczA15 ILE 15 H -0.21 -0.01 -0.34 -0.55 8.25 7.14 2gczA15 ILE 15 HA 0.06 0.22 0.76 -0.75 4.18 4.47 2gczA15 ILE 15 HB -0.02 0.05 -0.09 -0.04 1.89 1.79 2gczA15 ILE 15 HG12 -0.13 -0.09 -0.16 -0.04 1.49 1.08 2gczA15 ILE 15 HG13 -0.09 0.08 -0.04 -0.04 1.21 1.12 2gczA15 ILE 15 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 2gczA15 ILE 15 HD13 -0.46 -0.00 -0.01 -0.04 0.88 0.37 2gczA15 CYS 16 H -0.05 -0.07 -0.30 -0.55 8.50 7.54 2gczA15 CYS 16 HA 0.00 0.17 0.81 -0.75 4.58 4.81 2gczA15 CYS 16 HB2 -0.02 -0.04 -0.15 -0.04 2.97 2.72 2gczA15 CYS 16 HB3 -0.03 0.25 0.10 -0.04 2.97 3.25 2gczA15 GLY 17 H -0.02 0.07 0.04 -0.55 8.43 7.98 2gczA15 GLY 17 HA2 0.01 0.17 0.77 -0.51 4.01 4.45 2gczA15 GLY 17 HA3 0.00 0.10 0.35 -0.51 4.01 3.95