============================================================================= 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 7.588 2.780 3.438 -99.200 -91.000 HIS 14 0.900 -9.304 -0.681 5.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA10 GLY 1 HA2 0.04 -0.01 0.14 -0.51 4.01 3.66 2gczA10 GLY 1 HA3 0.06 0.04 0.19 -0.51 4.01 3.79 2gczA10 CYS 2 H -0.01 0.24 0.10 -0.55 8.50 8.29 2gczA10 CYS 2 HA -0.21 0.08 0.39 -0.75 4.58 4.08 2gczA10 CYS 2 HB2 -0.07 0.04 0.12 -0.04 2.97 3.02 2gczA10 CYS 2 HB3 -0.03 0.03 0.03 -0.04 2.97 2.97 2gczA10 CYS 3 H 0.05 0.06 -0.31 -0.55 8.50 7.75 2gczA10 CYS 3 HA 0.04 0.14 0.30 -0.75 4.58 4.31 2gczA10 CYS 3 HB2 0.03 -0.07 0.01 -0.04 2.97 2.90 2gczA10 CYS 3 HB3 0.02 0.23 0.18 -0.04 2.97 3.36 2gczA10 SER 4 H 0.23 0.32 -0.88 -0.55 8.46 7.59 2gczA10 SER 4 HA -0.02 0.17 0.70 -0.75 4.49 4.58 2gczA10 SER 4 HB2 0.02 -0.05 0.00 -0.04 3.95 3.88 2gczA10 SER 4 HB3 -0.06 0.07 0.07 -0.04 3.93 3.97 2gczA10 HIS 5 H 0.16 0.34 -0.48 -0.55 8.41 7.89 2gczA10 HIS 5 HA -0.01 0.23 0.93 -0.75 4.63 5.03 2gczA10 HIS 5 HB2 -0.01 0.06 0.18 -0.04 3.26 3.46 2gczA10 HIS 5 HB3 -0.01 -0.12 0.10 -0.04 3.20 3.12 2gczA10 HIS 5 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.87 2gczA10 HIS 5 HE1 -0.00 0.12 -0.08 -0.04 7.75 7.74 2gczA10 PRO 6 HA 0.01 0.16 0.35 -0.51 4.44 4.45 2gczA10 PRO 6 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 2gczA10 PRO 6 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 2gczA10 PRO 6 HG2 0.01 -0.04 0.12 -0.04 2.03 2.09 2gczA10 PRO 6 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 2gczA10 PRO 6 HD2 -0.02 0.11 0.27 -0.04 3.68 4.01 2gczA10 PRO 6 HD3 -0.05 0.23 0.09 -0.04 3.65 3.89 2gczA10 ALA 7 H 0.05 0.15 -0.15 -0.55 8.40 7.91 2gczA10 ALA 7 HA 0.01 0.13 0.48 -0.75 4.34 4.21 2gczA10 ALA 7 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2gczA10 CYS 8 H 0.07 0.11 -0.32 -0.55 8.50 7.81 2gczA10 CYS 8 HA -0.01 0.02 0.40 -0.75 4.58 4.24 2gczA10 CYS 8 HB2 -0.01 -0.10 0.10 -0.04 2.97 2.92 2gczA10 CYS 8 HB3 0.07 0.35 0.12 -0.04 2.97 3.47 2gczA10 ASN 9 H 0.02 0.26 -0.49 -0.55 8.53 7.78 2gczA10 ASN 9 HA -0.01 0.24 0.31 -0.75 4.76 4.55 2gczA10 ASN 9 HB2 0.01 0.07 0.07 -0.04 2.88 2.99 2gczA10 ASN 9 HB3 -0.00 -0.08 0.08 -0.04 2.79 2.74 2gczA10 ASN 9 HD21 0.01 0.21 0.00 -0.04 7.03 7.21 2gczA10 ASN 9 HD22 0.00 -0.12 -0.03 -0.04 7.74 7.55 2gczA10 VAL 10 H -0.00 0.22 -0.63 -0.55 8.24 7.28 2gczA10 VAL 10 HA -0.01 0.10 0.51 -0.75 4.13 3.98 2gczA10 VAL 10 HB -0.00 0.07 0.19 -0.04 2.12 2.34 2gczA10 VAL 10 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 2gczA10 VAL 10 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2gczA10 ASN 11 H -0.02 0.29 -0.02 -0.55 8.53 8.24 2gczA10 ASN 11 HA -0.02 0.09 0.45 -0.75 4.76 4.52 2gczA10 ASN 11 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 2gczA10 ASN 11 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.80 2gczA10 ASN 11 HD21 -0.01 0.02 0.07 -0.04 7.03 7.06 2gczA10 ASN 11 HD22 -0.02 -0.07 -0.01 -0.04 7.74 7.61 2gczA10 ASN 12 H -0.04 0.14 -0.87 -0.55 8.53 7.21 2gczA10 ASN 12 HA -0.16 0.12 0.81 -0.75 4.76 4.77 2gczA10 ASN 12 HB2 -0.05 0.39 0.12 -0.04 2.88 3.31 2gczA10 ASN 12 HB3 -0.08 -0.20 0.05 -0.04 2.79 2.53 2gczA10 ASN 12 HD21 -0.03 0.09 -0.03 -0.04 7.03 7.02 2gczA10 ASN 12 HD22 -0.03 -0.04 -0.08 -0.04 7.74 7.55 2gczA10 PRO 13 HA -0.04 0.39 0.63 -0.51 4.44 4.91 2gczA10 PRO 13 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.17 2gczA10 PRO 13 HB3 -0.02 0.19 0.13 -0.04 2.02 2.29 2gczA10 PRO 13 HG2 -0.05 -0.12 0.10 -0.04 2.03 1.92 2gczA10 PRO 13 HG3 -0.01 0.12 0.05 -0.04 2.03 2.15 2gczA10 PRO 13 HD2 -0.32 0.02 0.07 -0.04 3.68 3.41 2gczA10 PRO 13 HD3 -0.09 0.33 -0.51 -0.04 3.65 3.33 2gczA10 HIS 14 H -0.51 0.20 0.09 -0.55 8.41 7.64 2gczA10 HIS 14 HA 0.00 0.24 0.78 -0.75 4.63 4.90 2gczA10 HIS 14 HB2 0.00 0.04 0.08 -0.04 3.26 3.34 2gczA10 HIS 14 HB3 0.00 0.03 0.05 -0.04 3.20 3.24 2gczA10 HIS 14 HD2 0.00 0.03 0.04 -0.04 6.97 7.00 2gczA10 HIS 14 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 2gczA10 ILE 15 H -0.32 -0.04 -0.12 -0.55 8.25 7.23 2gczA10 ILE 15 HA 0.07 0.22 0.72 -0.75 4.18 4.44 2gczA10 ILE 15 HB -0.00 0.05 -0.12 -0.04 1.89 1.77 2gczA10 ILE 15 HG12 -0.44 -0.05 0.03 -0.04 1.49 0.99 2gczA10 ILE 15 HG13 -0.16 -0.12 -0.09 -0.04 1.21 0.81 2gczA10 ILE 15 HG23 0.15 0.02 -0.05 -0.04 0.93 1.02 2gczA10 ILE 15 HD13 -0.06 0.03 -0.03 -0.04 0.88 0.78 2gczA10 CYS 16 H -0.09 -0.11 -0.28 -0.55 8.50 7.47 2gczA10 CYS 16 HA -0.01 0.20 0.83 -0.75 4.58 4.85 2gczA10 CYS 16 HB2 -0.03 -0.08 -0.16 -0.04 2.97 2.65 2gczA10 CYS 16 HB3 -0.04 0.27 0.01 -0.04 2.97 3.17 2gczA10 GLY 17 H -0.04 -0.22 -0.32 -0.55 8.43 7.30 2gczA10 GLY 17 HA2 -0.00 0.18 0.70 -0.51 4.01 4.37 2gczA10 GLY 17 HA3 -0.01 0.12 0.38 -0.51 4.01 4.00