============================================================================= 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 7.457 3.022 3.482 -99.200 -91.000 HIS 14 0.900 -9.908 -0.711 4.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA5 GLY 1 HA2 -0.04 -0.00 0.15 -0.51 4.01 3.61 2gczA5 GLY 1 HA3 -0.02 -0.04 0.17 -0.51 4.01 3.61 2gczA5 CYS 2 H -0.04 0.17 0.01 -0.55 8.50 8.09 2gczA5 CYS 2 HA -0.18 0.24 0.79 -0.75 4.58 4.67 2gczA5 CYS 2 HB2 -0.26 -0.09 0.19 -0.04 2.97 2.77 2gczA5 CYS 2 HB3 -0.37 0.10 -0.04 -0.04 2.97 2.63 2gczA5 CYS 3 H 0.04 0.22 -0.13 -0.55 8.50 8.09 2gczA5 CYS 3 HA 0.05 0.13 0.27 -0.75 4.58 4.27 2gczA5 CYS 3 HB2 0.03 -0.00 0.03 -0.04 2.97 2.98 2gczA5 CYS 3 HB3 0.02 0.14 -0.00 -0.04 2.97 3.09 2gczA5 SER 4 H 0.26 0.04 -0.55 -0.55 8.46 7.67 2gczA5 SER 4 HA 0.00 0.22 0.64 -0.75 4.49 4.60 2gczA5 SER 4 HB2 0.03 0.00 -0.01 -0.04 3.95 3.94 2gczA5 SER 4 HB3 -0.09 0.01 0.14 -0.04 3.93 3.95 2gczA5 HIS 5 H 0.19 0.34 -0.69 -0.55 8.41 7.71 2gczA5 HIS 5 HA -0.00 0.24 0.90 -0.75 4.63 5.02 2gczA5 HIS 5 HB2 -0.00 0.11 0.17 -0.04 3.26 3.50 2gczA5 HIS 5 HB3 -0.00 -0.08 0.08 -0.04 3.20 3.15 2gczA5 HIS 5 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 2gczA5 HIS 5 HE1 -0.00 0.04 -0.08 -0.04 7.75 7.66 2gczA5 PRO 6 HA 0.02 0.15 0.34 -0.51 4.44 4.44 2gczA5 PRO 6 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 2gczA5 PRO 6 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2gczA5 PRO 6 HG2 0.01 -0.03 0.12 -0.04 2.03 2.09 2gczA5 PRO 6 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 2gczA5 PRO 6 HD2 -0.03 0.12 0.26 -0.04 3.68 3.99 2gczA5 PRO 6 HD3 -0.04 0.22 0.05 -0.04 3.65 3.85 2gczA5 ALA 7 H 0.05 0.15 -0.13 -0.55 8.40 7.92 2gczA5 ALA 7 HA 0.02 0.12 0.42 -0.75 4.34 4.15 2gczA5 ALA 7 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 2gczA5 CYS 8 H 0.07 0.10 -0.26 -0.55 8.50 7.86 2gczA5 CYS 8 HA 0.01 0.01 0.41 -0.75 4.58 4.26 2gczA5 CYS 8 HB2 -0.02 -0.08 0.10 -0.04 2.97 2.94 2gczA5 CYS 8 HB3 0.06 0.36 0.18 -0.04 2.97 3.53 2gczA5 ASN 9 H 0.04 0.33 -0.44 -0.55 8.53 7.91 2gczA5 ASN 9 HA 0.01 0.13 0.42 -0.75 4.76 4.58 2gczA5 ASN 9 HB2 0.02 0.14 0.10 -0.04 2.88 3.11 2gczA5 ASN 9 HB3 0.02 -0.02 0.10 -0.04 2.79 2.85 2gczA5 ASN 9 HD21 0.02 0.17 -0.06 -0.04 7.03 7.13 2gczA5 ASN 9 HD22 0.02 -0.07 -0.05 -0.04 7.74 7.60 2gczA5 VAL 10 H 0.02 0.27 -0.59 -0.55 8.24 7.39 2gczA5 VAL 10 HA 0.02 0.11 0.61 -0.75 4.13 4.11 2gczA5 VAL 10 HB 0.01 0.11 0.18 -0.04 2.12 2.39 2gczA5 VAL 10 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2gczA5 VAL 10 HG23 0.01 0.05 0.04 -0.04 0.95 1.02 2gczA5 ASN 11 H 0.01 0.29 0.00 -0.55 8.53 8.29 2gczA5 ASN 11 HA 0.01 0.10 0.53 -0.75 4.76 4.64 2gczA5 ASN 11 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 2gczA5 ASN 11 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 2gczA5 ASN 11 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.91 2gczA5 ASN 11 HD22 -0.01 -0.01 -0.28 -0.04 7.74 7.39 2gczA5 ASN 12 H -0.00 0.31 -0.47 -0.55 8.53 7.83 2gczA5 ASN 12 HA -0.04 0.14 0.84 -0.75 4.76 4.94 2gczA5 ASN 12 HB2 -0.02 0.29 0.11 -0.04 2.88 3.22 2gczA5 ASN 12 HB3 -0.04 -0.15 -0.01 -0.04 2.79 2.54 2gczA5 ASN 12 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 2gczA5 ASN 12 HD22 -0.08 -0.06 -0.00 -0.04 7.74 7.56 2gczA5 PRO 13 HA 0.03 0.40 0.60 -0.51 4.44 4.96 2gczA5 PRO 13 HB2 0.13 -0.09 0.05 -0.04 2.28 2.34 2gczA5 PRO 13 HB3 0.05 0.09 0.11 -0.04 2.02 2.23 2gczA5 PRO 13 HG2 0.09 -0.03 0.05 -0.04 2.03 2.10 2gczA5 PRO 13 HG3 0.04 0.45 -0.00 -0.04 2.03 2.48 2gczA5 PRO 13 HD2 0.04 -0.07 0.11 -0.04 3.68 3.72 2gczA5 PRO 13 HD3 0.01 0.33 -0.83 -0.04 3.65 3.13 2gczA5 HIS 14 H 0.10 0.20 0.09 -0.55 8.41 8.25 2gczA5 HIS 14 HA 0.00 0.25 0.80 -0.75 4.63 4.93 2gczA5 HIS 14 HB2 0.00 0.04 0.10 -0.04 3.26 3.36 2gczA5 HIS 14 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2gczA5 HIS 14 HD2 0.00 0.01 -0.12 -0.04 6.97 6.82 2gczA5 HIS 14 HE1 0.00 0.03 0.01 -0.04 7.75 7.74 2gczA5 ILE 15 H -0.34 0.03 -0.20 -0.55 8.25 7.19 2gczA5 ILE 15 HA -0.17 0.22 0.71 -0.75 4.18 4.19 2gczA5 ILE 15 HB -0.16 0.03 -0.08 -0.04 1.89 1.63 2gczA5 ILE 15 HG12 -0.33 0.05 0.00 -0.04 1.49 1.17 2gczA5 ILE 15 HG13 -1.27 -0.08 -0.09 -0.04 1.21 -0.26 2gczA5 ILE 15 HG23 -0.12 0.01 0.06 -0.04 0.93 0.84 2gczA5 ILE 15 HD13 -0.22 -0.01 0.03 -0.04 0.88 0.64 2gczA5 CYS 16 H -0.07 -0.01 -0.67 -0.55 8.50 7.21 2gczA5 CYS 16 HA -0.03 0.15 0.70 -0.75 4.58 4.65 2gczA5 CYS 16 HB2 -0.04 -0.02 -0.23 -0.04 2.97 2.63 2gczA5 CYS 16 HB3 -0.02 0.42 0.09 -0.04 2.97 3.42 2gczA5 GLY 17 H -0.01 0.52 0.12 -0.55 8.43 8.52 2gczA5 GLY 17 HA2 0.01 0.18 0.66 -0.51 4.01 4.35 2gczA5 GLY 17 HA3 0.01 0.03 0.30 -0.51 4.01 3.85