============================================================================= 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 7.945 2.491 3.311 -99.200 -91.000 HIS 14 0.900 -10.198 -1.244 4.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA11 GLY 1 HA2 0.03 0.02 0.14 -0.51 4.01 3.69 2gczA11 GLY 1 HA3 0.05 -0.10 0.19 -0.51 4.01 3.64 2gczA11 CYS 2 H 0.05 0.02 0.14 -0.55 8.50 8.16 2gczA11 CYS 2 HA -0.03 0.27 0.94 -0.75 4.58 5.01 2gczA11 CYS 2 HB2 -0.02 0.03 -0.03 -0.04 2.97 2.91 2gczA11 CYS 2 HB3 0.01 0.04 0.06 -0.04 2.97 3.04 2gczA11 CYS 3 H 0.06 0.01 0.14 -0.55 8.50 8.15 2gczA11 CYS 3 HA 0.05 0.12 0.26 -0.75 4.58 4.26 2gczA11 CYS 3 HB2 0.03 -0.06 0.12 -0.04 2.97 3.01 2gczA11 CYS 3 HB3 0.02 0.21 0.20 -0.04 2.97 3.36 2gczA11 SER 4 H 0.19 0.01 -1.19 -0.55 8.46 6.92 2gczA11 SER 4 HA -0.05 0.19 0.64 -0.75 4.49 4.52 2gczA11 SER 4 HB2 -0.22 -0.01 0.08 -0.04 3.95 3.76 2gczA11 SER 4 HB3 -0.03 -0.00 -0.05 -0.04 3.93 3.81 2gczA11 HIS 5 H 0.13 0.31 -0.34 -0.55 8.41 7.97 2gczA11 HIS 5 HA -0.00 0.25 0.91 -0.75 4.63 5.03 2gczA11 HIS 5 HB2 -0.01 -0.02 0.09 -0.04 3.26 3.29 2gczA11 HIS 5 HB3 -0.00 -0.09 0.08 -0.04 3.20 3.15 2gczA11 HIS 5 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 2gczA11 HIS 5 HE1 -0.00 0.18 -0.13 -0.04 7.75 7.76 2gczA11 PRO 6 HA 0.01 0.14 0.34 -0.51 4.44 4.43 2gczA11 PRO 6 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2gczA11 PRO 6 HB3 0.01 0.08 0.06 -0.04 2.02 2.13 2gczA11 PRO 6 HG2 0.01 0.06 0.10 -0.04 2.03 2.15 2gczA11 PRO 6 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 2gczA11 PRO 6 HD2 0.06 0.06 0.22 -0.04 3.68 3.99 2gczA11 PRO 6 HD3 -0.03 0.27 0.22 -0.04 3.65 4.06 2gczA11 ALA 7 H 0.05 0.18 -0.04 -0.55 8.40 8.05 2gczA11 ALA 7 HA 0.01 0.11 0.40 -0.75 4.34 4.11 2gczA11 ALA 7 HB3 0.02 0.04 0.06 -0.04 1.41 1.48 2gczA11 CYS 8 H 0.06 0.11 -0.27 -0.55 8.50 7.85 2gczA11 CYS 8 HA -0.00 0.03 0.36 -0.75 4.58 4.21 2gczA11 CYS 8 HB2 -0.00 -0.06 0.08 -0.04 2.97 2.95 2gczA11 CYS 8 HB3 0.07 0.31 0.05 -0.04 2.97 3.36 2gczA11 ASN 9 H 0.03 0.27 -0.51 -0.55 8.53 7.77 2gczA11 ASN 9 HA 0.00 0.12 0.34 -0.75 4.76 4.48 2gczA11 ASN 9 HB2 0.01 0.12 0.13 -0.04 2.88 3.10 2gczA11 ASN 9 HB3 0.00 -0.08 0.01 -0.04 2.79 2.69 2gczA11 ASN 9 HD21 0.00 0.14 -0.07 -0.04 7.03 7.06 2gczA11 ASN 9 HD22 0.00 -0.09 -0.07 -0.04 7.74 7.54 2gczA11 VAL 10 H 0.00 0.26 -0.33 -0.55 8.24 7.63 2gczA11 VAL 10 HA -0.01 0.05 0.46 -0.75 4.13 3.88 2gczA11 VAL 10 HB -0.00 0.09 0.19 -0.04 2.12 2.35 2gczA11 VAL 10 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 2gczA11 VAL 10 HG23 0.00 0.05 0.01 -0.04 0.95 0.97 2gczA11 ASN 11 H -0.01 0.52 -0.03 -0.55 8.53 8.47 2gczA11 ASN 11 HA -0.02 0.01 0.39 -0.75 4.76 4.38 2gczA11 ASN 11 HB2 -0.02 0.03 0.07 -0.04 2.88 2.92 2gczA11 ASN 11 HB3 -0.02 -0.04 -0.02 -0.04 2.79 2.67 2gczA11 ASN 11 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.89 2gczA11 ASN 11 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 2gczA11 ASN 12 H -0.03 0.45 -0.43 -0.55 8.53 7.97 2gczA11 ASN 12 HA -0.09 0.15 0.85 -0.75 4.76 4.91 2gczA11 ASN 12 HB2 -0.02 0.19 0.12 -0.04 2.88 3.12 2gczA11 ASN 12 HB3 -0.04 -0.13 -0.05 -0.04 2.79 2.52 2gczA11 ASN 12 HD21 -0.02 -0.02 -0.07 -0.04 7.03 6.88 2gczA11 ASN 12 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.59 2gczA11 PRO 13 HA -0.04 0.35 0.51 -0.51 4.44 4.75 2gczA11 PRO 13 HB2 -0.04 -0.02 0.07 -0.04 2.28 2.24 2gczA11 PRO 13 HB3 -0.04 0.11 0.13 -0.04 2.02 2.18 2gczA11 PRO 13 HG2 -0.42 -0.16 0.16 -0.04 2.03 1.56 2gczA11 PRO 13 HG3 -0.10 0.10 0.09 -0.04 2.03 2.08 2gczA11 PRO 13 HD2 -0.19 0.09 0.16 -0.04 3.68 3.70 2gczA11 PRO 13 HD3 -0.09 0.46 -0.37 -0.04 3.65 3.61 2gczA11 HIS 14 H -0.52 0.20 0.09 -0.55 8.41 7.64 2gczA11 HIS 14 HA 0.00 0.26 0.77 -0.75 4.63 4.91 2gczA11 HIS 14 HB2 0.00 0.04 0.14 -0.04 3.26 3.41 2gczA11 HIS 14 HB3 0.00 0.01 0.05 -0.04 3.20 3.23 2gczA11 HIS 14 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 2gczA11 HIS 14 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2gczA11 ILE 15 H -0.16 -0.01 -0.41 -0.55 8.25 7.12 2gczA11 ILE 15 HA 0.06 0.21 0.74 -0.75 4.18 4.44 2gczA11 ILE 15 HB -0.06 0.00 -0.10 -0.04 1.89 1.70 2gczA11 ILE 15 HG12 -0.03 0.03 -0.01 -0.04 1.49 1.44 2gczA11 ILE 15 HG13 0.03 0.01 -0.17 -0.04 1.21 1.04 2gczA11 ILE 15 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 2gczA11 ILE 15 HD13 -0.46 -0.03 0.02 -0.04 0.88 0.36 2gczA11 CYS 16 H -0.03 -0.07 -0.40 -0.55 8.50 7.45 2gczA11 CYS 16 HA 0.01 0.13 0.81 -0.75 4.58 4.77 2gczA11 CYS 16 HB2 -0.01 -0.06 -0.18 -0.04 2.97 2.69 2gczA11 CYS 16 HB3 -0.02 0.34 0.10 -0.04 2.97 3.35 2gczA11 GLY 17 H -0.01 0.18 0.11 -0.55 8.43 8.16 2gczA11 GLY 17 HA2 0.01 0.16 0.70 -0.51 4.01 4.37 2gczA11 GLY 17 HA3 0.00 0.07 0.34 -0.51 4.01 3.92