============================================================================= 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 7.860 2.487 3.214 -99.200 -91.000 HIS 14 0.900 -9.823 -1.193 4.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA1 GLY 1 HA2 0.03 -0.05 0.20 -0.51 4.01 3.67 2gczA1 GLY 1 HA3 0.05 -0.02 0.12 -0.51 4.01 3.66 2gczA1 CYS 2 H 0.03 0.07 0.13 -0.55 8.50 8.19 2gczA1 CYS 2 HA -0.07 0.25 0.85 -0.75 4.58 4.86 2gczA1 CYS 2 HB2 -0.04 0.03 0.03 -0.04 2.97 2.95 2gczA1 CYS 2 HB3 -0.00 0.02 0.06 -0.04 2.97 3.01 2gczA1 CYS 3 H 0.05 0.01 0.10 -0.55 8.50 8.12 2gczA1 CYS 3 HA 0.04 0.13 0.29 -0.75 4.58 4.29 2gczA1 CYS 3 HB2 0.03 -0.08 0.10 -0.04 2.97 2.97 2gczA1 CYS 3 HB3 0.02 0.23 0.21 -0.04 2.97 3.38 2gczA1 SER 4 H 0.19 0.02 -1.11 -0.55 8.46 7.01 2gczA1 SER 4 HA -0.04 0.20 0.66 -0.75 4.49 4.55 2gczA1 SER 4 HB2 -0.17 -0.01 0.13 -0.04 3.95 3.86 2gczA1 SER 4 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.81 2gczA1 HIS 5 H 0.13 0.32 -0.45 -0.55 8.41 7.87 2gczA1 HIS 5 HA -0.00 0.24 0.89 -0.75 4.63 5.00 2gczA1 HIS 5 HB2 -0.01 -0.01 0.15 -0.04 3.26 3.36 2gczA1 HIS 5 HB3 -0.00 -0.10 0.09 -0.04 3.20 3.14 2gczA1 HIS 5 HD2 -0.00 -0.06 0.02 -0.04 6.97 6.88 2gczA1 HIS 5 HE1 -0.00 0.19 -0.03 -0.04 7.75 7.87 2gczA1 PRO 6 HA 0.01 0.15 0.34 -0.51 4.44 4.44 2gczA1 PRO 6 HB2 0.01 0.04 -0.04 -0.04 2.28 2.25 2gczA1 PRO 6 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 2gczA1 PRO 6 HG2 0.02 -0.03 0.11 -0.04 2.03 2.10 2gczA1 PRO 6 HG3 -0.00 0.09 0.08 -0.04 2.03 2.16 2gczA1 PRO 6 HD2 0.01 0.12 0.27 -0.04 3.68 4.04 2gczA1 PRO 6 HD3 -0.04 0.22 0.11 -0.04 3.65 3.91 2gczA1 ALA 7 H 0.06 0.15 -0.20 -0.55 8.40 7.86 2gczA1 ALA 7 HA 0.02 0.13 0.47 -0.75 4.34 4.21 2gczA1 ALA 7 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 2gczA1 CYS 8 H 0.07 0.15 -0.26 -0.55 8.50 7.91 2gczA1 CYS 8 HA -0.00 0.02 0.44 -0.75 4.58 4.29 2gczA1 CYS 8 HB2 -0.00 -0.08 0.11 -0.04 2.97 2.96 2gczA1 CYS 8 HB3 0.07 0.33 0.10 -0.04 2.97 3.43 2gczA1 ASN 9 H 0.03 0.22 -0.57 -0.55 8.53 7.67 2gczA1 ASN 9 HA -0.01 0.25 0.38 -0.75 4.76 4.63 2gczA1 ASN 9 HB2 0.01 0.08 0.06 -0.04 2.88 2.99 2gczA1 ASN 9 HB3 0.00 -0.05 0.07 -0.04 2.79 2.76 2gczA1 ASN 9 HD21 0.01 0.16 -0.01 -0.04 7.03 7.14 2gczA1 ASN 9 HD22 0.00 -0.09 -0.04 -0.04 7.74 7.58 2gczA1 VAL 10 H 0.00 0.21 -0.60 -0.55 8.24 7.31 2gczA1 VAL 10 HA -0.01 0.10 0.53 -0.75 4.13 4.00 2gczA1 VAL 10 HB -0.00 0.09 0.17 -0.04 2.12 2.34 2gczA1 VAL 10 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 2gczA1 VAL 10 HG23 0.00 -0.02 0.05 -0.04 0.95 0.95 2gczA1 ASN 11 H -0.01 0.27 -0.05 -0.55 8.53 8.19 2gczA1 ASN 11 HA -0.03 0.08 0.46 -0.75 4.76 4.53 2gczA1 ASN 11 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.86 2gczA1 ASN 11 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.80 2gczA1 ASN 11 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 2gczA1 ASN 11 HD22 -0.03 -0.02 -0.26 -0.04 7.74 7.39 2gczA1 ASN 12 H -0.04 0.24 -0.56 -0.55 8.53 7.63 2gczA1 ASN 12 HA -0.11 0.16 0.86 -0.75 4.76 4.90 2gczA1 ASN 12 HB2 -0.03 0.32 0.15 -0.04 2.88 3.27 2gczA1 ASN 12 HB3 -0.05 -0.18 0.05 -0.04 2.79 2.57 2gczA1 ASN 12 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.87 2gczA1 ASN 12 HD22 -0.07 -0.01 0.02 -0.04 7.74 7.64 2gczA1 PRO 13 HA -0.04 0.49 0.57 -0.51 4.44 4.95 2gczA1 PRO 13 HB2 -0.03 -0.09 0.04 -0.04 2.28 2.15 2gczA1 PRO 13 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2gczA1 PRO 13 HG2 -0.07 -0.04 0.06 -0.04 2.03 1.94 2gczA1 PRO 13 HG3 -0.05 0.47 0.01 -0.04 2.03 2.41 2gczA1 PRO 13 HD2 -0.36 -0.07 0.15 -0.04 3.68 3.36 2gczA1 PRO 13 HD3 -0.12 0.41 -0.68 -0.04 3.65 3.22 2gczA1 HIS 14 H -0.53 0.22 0.11 -0.55 8.41 7.67 2gczA1 HIS 14 HA 0.00 0.23 0.80 -0.75 4.63 4.92 2gczA1 HIS 14 HB2 0.00 0.04 0.13 -0.04 3.26 3.39 2gczA1 HIS 14 HB3 0.00 0.04 0.06 -0.04 3.20 3.26 2gczA1 HIS 14 HD2 0.00 0.03 0.04 -0.04 6.97 6.99 2gczA1 HIS 14 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2gczA1 ILE 15 H -0.20 -0.03 -0.23 -0.55 8.25 7.24 2gczA1 ILE 15 HA 0.07 0.23 0.76 -0.75 4.18 4.48 2gczA1 ILE 15 HB -0.00 0.04 -0.08 -0.04 1.89 1.82 2gczA1 ILE 15 HG12 -0.10 -0.08 -0.13 -0.04 1.49 1.14 2gczA1 ILE 15 HG13 -0.07 0.07 -0.05 -0.04 1.21 1.11 2gczA1 ILE 15 HG23 0.07 0.02 -0.05 -0.04 0.93 0.93 2gczA1 ILE 15 HD13 -0.37 -0.00 0.03 -0.04 0.88 0.50 2gczA1 CYS 16 H -0.05 -0.10 -0.34 -0.55 8.50 7.45 2gczA1 CYS 16 HA 0.00 0.19 0.86 -0.75 4.58 4.88 2gczA1 CYS 16 HB2 -0.02 -0.07 -0.13 -0.04 2.97 2.71 2gczA1 CYS 16 HB3 -0.03 0.29 0.08 -0.04 2.97 3.27 2gczA1 GLY 17 H -0.02 -0.09 -0.23 -0.55 8.43 7.55 2gczA1 GLY 17 HA2 0.00 0.21 0.81 -0.51 4.01 4.53 2gczA1 GLY 17 HA3 -0.00 0.10 0.33 -0.51 4.01 3.92