============================================================================= 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 7.811 2.778 3.165 -99.200 -91.000 HIS 14 0.900 -9.543 -0.608 5.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA18 GLY 1 HA2 -0.02 0.01 0.15 -0.51 4.01 3.63 2gczA18 GLY 1 HA3 -0.01 -0.08 0.22 -0.51 4.01 3.63 2gczA18 CYS 2 H -0.01 0.15 0.06 -0.55 8.50 8.15 2gczA18 CYS 2 HA -0.03 0.23 0.75 -0.75 4.58 4.77 2gczA18 CYS 2 HB2 -0.39 -0.06 0.17 -0.04 2.97 2.66 2gczA18 CYS 2 HB3 -0.21 0.10 -0.12 -0.04 2.97 2.71 2gczA18 CYS 3 H 0.05 0.19 0.01 -0.55 8.50 8.20 2gczA18 CYS 3 HA 0.05 0.18 0.37 -0.75 4.58 4.42 2gczA18 CYS 3 HB2 0.03 -0.04 0.09 -0.04 2.97 3.01 2gczA18 CYS 3 HB3 0.02 0.17 0.18 -0.04 2.97 3.30 2gczA18 SER 4 H 0.24 0.00 -0.79 -0.55 8.46 7.37 2gczA18 SER 4 HA -0.02 0.23 0.68 -0.75 4.49 4.63 2gczA18 SER 4 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.89 2gczA18 SER 4 HB3 -0.11 0.00 0.14 -0.04 3.93 3.92 2gczA18 HIS 5 H 0.16 0.33 -0.51 -0.55 8.41 7.85 2gczA18 HIS 5 HA -0.00 0.24 0.90 -0.75 4.63 5.01 2gczA18 HIS 5 HB2 -0.01 0.05 0.15 -0.04 3.26 3.41 2gczA18 HIS 5 HB3 -0.01 -0.08 0.09 -0.04 3.20 3.16 2gczA18 HIS 5 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 2gczA18 HIS 5 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 2gczA18 PRO 6 HA 0.01 0.14 0.34 -0.51 4.44 4.42 2gczA18 PRO 6 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 2gczA18 PRO 6 HB3 0.01 0.07 0.08 -0.04 2.02 2.13 2gczA18 PRO 6 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 2gczA18 PRO 6 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 2gczA18 PRO 6 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 2gczA18 PRO 6 HD3 -0.05 0.27 0.14 -0.04 3.65 3.97 2gczA18 ALA 7 H 0.05 0.15 -0.19 -0.55 8.40 7.87 2gczA18 ALA 7 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2gczA18 ALA 7 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 2gczA18 CYS 8 H 0.06 0.17 -0.21 -0.55 8.50 7.97 2gczA18 CYS 8 HA -0.01 0.00 0.38 -0.75 4.58 4.20 2gczA18 CYS 8 HB2 0.05 0.34 0.07 -0.04 2.97 3.39 2gczA18 CYS 8 HB3 -0.00 -0.08 -0.04 -0.04 2.97 2.80 2gczA18 ASN 9 H 0.02 0.19 -0.60 -0.55 8.53 7.60 2gczA18 ASN 9 HA -0.00 0.28 0.48 -0.75 4.76 4.77 2gczA18 ASN 9 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 2gczA18 ASN 9 HB3 0.00 -0.05 0.01 -0.04 2.79 2.71 2gczA18 ASN 9 HD21 0.00 0.11 -0.04 -0.04 7.03 7.06 2gczA18 ASN 9 HD22 0.00 -0.11 -0.08 -0.04 7.74 7.51 2gczA18 VAL 10 H 0.00 0.33 -0.12 -0.55 8.24 7.90 2gczA18 VAL 10 HA -0.00 0.10 0.56 -0.75 4.13 4.04 2gczA18 VAL 10 HB 0.00 0.00 0.15 -0.04 2.12 2.24 2gczA18 VAL 10 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2gczA18 VAL 10 HG23 0.00 0.08 0.01 -0.04 0.95 1.00 2gczA18 ASN 11 H -0.01 0.59 0.08 -0.55 8.53 8.64 2gczA18 ASN 11 HA -0.02 0.04 0.42 -0.75 4.76 4.45 2gczA18 ASN 11 HB2 -0.02 0.01 0.04 -0.04 2.88 2.87 2gczA18 ASN 11 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 2gczA18 ASN 11 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 2gczA18 ASN 11 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.61 2gczA18 ASN 12 H -0.03 0.18 -0.75 -0.55 8.53 7.38 2gczA18 ASN 12 HA -0.13 0.13 0.84 -0.75 4.76 4.85 2gczA18 ASN 12 HB2 -0.05 0.42 0.22 -0.04 2.88 3.43 2gczA18 ASN 12 HB3 -0.09 -0.18 0.06 -0.04 2.79 2.54 2gczA18 ASN 12 HD21 -0.06 -0.05 -0.04 -0.04 7.03 6.85 2gczA18 ASN 12 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.58 2gczA18 PRO 13 HA -0.03 0.44 0.58 -0.51 4.44 4.92 2gczA18 PRO 13 HB2 0.03 -0.03 -0.05 -0.04 2.28 2.18 2gczA18 PRO 13 HB3 -0.00 0.16 0.11 -0.04 2.02 2.24 2gczA18 PRO 13 HG2 0.02 -0.12 0.09 -0.04 2.03 1.98 2gczA18 PRO 13 HG3 0.01 0.12 0.04 -0.04 2.03 2.15 2gczA18 PRO 13 HD2 -0.22 0.01 0.12 -0.04 3.68 3.56 2gczA18 PRO 13 HD3 -0.06 0.40 -0.55 -0.04 3.65 3.39 2gczA18 HIS 14 H -0.35 0.20 0.08 -0.55 8.41 7.80 2gczA18 HIS 14 HA 0.00 0.24 0.84 -0.75 4.63 4.96 2gczA18 HIS 14 HB2 0.00 0.04 0.12 -0.04 3.26 3.38 2gczA18 HIS 14 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 2gczA18 HIS 14 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 2gczA18 HIS 14 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2gczA18 ILE 15 H -0.30 -0.03 -0.17 -0.55 8.25 7.20 2gczA18 ILE 15 HA 0.04 0.24 0.82 -0.75 4.18 4.52 2gczA18 ILE 15 HB -0.03 0.04 -0.07 -0.04 1.89 1.80 2gczA18 ILE 15 HG12 -0.15 -0.04 -0.08 -0.04 1.49 1.18 2gczA18 ILE 15 HG13 -0.11 0.06 -0.05 -0.04 1.21 1.07 2gczA18 ILE 15 HG23 0.04 0.02 -0.05 -0.04 0.93 0.90 2gczA18 ILE 15 HD13 -0.57 -0.01 0.03 -0.04 0.88 0.29 2gczA18 CYS 16 H -0.08 -0.05 -0.28 -0.55 8.50 7.53 2gczA18 CYS 16 HA -0.01 0.17 0.86 -0.75 4.58 4.84 2gczA18 CYS 16 HB2 -0.04 -0.14 -0.10 -0.04 2.97 2.66 2gczA18 CYS 16 HB3 -0.04 0.47 0.17 -0.04 2.97 3.53 2gczA18 GLY 17 H -0.02 -0.11 -0.36 -0.55 8.43 7.40 2gczA18 GLY 17 HA2 0.00 0.20 0.84 -0.51 4.01 4.54 2gczA18 GLY 17 HA3 -0.00 0.15 0.36 -0.51 4.01 4.01