============================================================================= 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 7.871 2.698 3.260 -99.200 -91.000 HIS 14 0.900 -8.897 -0.718 5.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA3 GLY 1 HA2 -0.03 0.01 0.15 -0.51 4.01 3.62 2gczA3 GLY 1 HA3 -0.03 -0.09 0.20 -0.51 4.01 3.59 2gczA3 CYS 2 H -0.04 0.16 -0.02 -0.55 8.50 8.05 2gczA3 CYS 2 HA -0.04 0.24 0.84 -0.75 4.58 4.86 2gczA3 CYS 2 HB2 -0.64 -0.07 0.17 -0.04 2.97 2.39 2gczA3 CYS 2 HB3 -0.36 0.11 -0.06 -0.04 2.97 2.62 2gczA3 CYS 3 H 0.04 0.30 -0.14 -0.55 8.50 8.15 2gczA3 CYS 3 HA 0.04 0.11 0.28 -0.75 4.58 4.25 2gczA3 CYS 3 HB2 0.02 0.01 0.04 -0.04 2.97 3.00 2gczA3 CYS 3 HB3 0.02 0.13 0.07 -0.04 2.97 3.14 2gczA3 SER 4 H 0.25 0.02 -0.76 -0.55 8.46 7.42 2gczA3 SER 4 HA -0.00 0.22 0.68 -0.75 4.49 4.64 2gczA3 SER 4 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.92 2gczA3 SER 4 HB3 -0.09 0.01 0.13 -0.04 3.93 3.94 2gczA3 HIS 5 H 0.20 0.33 -0.45 -0.55 8.41 7.94 2gczA3 HIS 5 HA -0.01 0.26 0.94 -0.75 4.63 5.07 2gczA3 HIS 5 HB2 -0.01 0.05 0.15 -0.04 3.26 3.42 2gczA3 HIS 5 HB3 -0.01 -0.08 0.08 -0.04 3.20 3.16 2gczA3 HIS 5 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 2gczA3 HIS 5 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.65 2gczA3 PRO 6 HA 0.01 0.16 0.35 -0.51 4.44 4.45 2gczA3 PRO 6 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 2gczA3 PRO 6 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 2gczA3 PRO 6 HG2 -0.01 0.05 0.09 -0.04 2.03 2.13 2gczA3 PRO 6 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 2gczA3 PRO 6 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2gczA3 PRO 6 HD3 -0.05 0.29 0.18 -0.04 3.65 4.02 2gczA3 ALA 7 H 0.05 0.16 -0.13 -0.55 8.40 7.93 2gczA3 ALA 7 HA 0.01 0.11 0.40 -0.75 4.34 4.11 2gczA3 ALA 7 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2gczA3 CYS 8 H 0.06 0.11 -0.28 -0.55 8.50 7.84 2gczA3 CYS 8 HA -0.01 0.04 0.40 -0.75 4.58 4.25 2gczA3 CYS 8 HB2 0.04 0.36 0.09 -0.04 2.97 3.42 2gczA3 CYS 8 HB3 -0.02 -0.10 -0.02 -0.04 2.97 2.78 2gczA3 ASN 9 H 0.02 0.25 -0.47 -0.55 8.53 7.78 2gczA3 ASN 9 HA -0.02 0.10 0.50 -0.75 4.76 4.59 2gczA3 ASN 9 HB2 0.01 0.04 0.15 -0.04 2.88 3.03 2gczA3 ASN 9 HB3 -0.00 0.15 0.03 -0.04 2.79 2.93 2gczA3 ASN 9 HD21 0.01 0.15 -0.08 -0.04 7.03 7.07 2gczA3 ASN 9 HD22 0.00 -0.07 -0.08 -0.04 7.74 7.55 2gczA3 VAL 10 H -0.00 0.30 -0.21 -0.55 8.24 7.77 2gczA3 VAL 10 HA -0.01 0.08 0.43 -0.75 4.13 3.87 2gczA3 VAL 10 HB -0.00 0.08 0.18 -0.04 2.12 2.33 2gczA3 VAL 10 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2gczA3 VAL 10 HG23 0.00 0.04 0.03 -0.04 0.95 0.99 2gczA3 ASN 11 H -0.01 0.41 -0.09 -0.55 8.53 8.30 2gczA3 ASN 11 HA -0.01 0.04 0.42 -0.75 4.76 4.45 2gczA3 ASN 11 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 2gczA3 ASN 11 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 2gczA3 ASN 11 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.93 2gczA3 ASN 11 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.64 2gczA3 ASN 12 H -0.05 0.29 -0.63 -0.55 8.53 7.59 2gczA3 ASN 12 HA -0.21 0.13 0.91 -0.75 4.76 4.84 2gczA3 ASN 12 HB2 -0.07 0.20 0.23 -0.04 2.88 3.21 2gczA3 ASN 12 HB3 -0.12 -0.19 0.12 -0.04 2.79 2.56 2gczA3 ASN 12 HD21 -0.04 0.14 0.04 -0.04 7.03 7.13 2gczA3 ASN 12 HD22 -0.04 -0.05 -0.06 -0.04 7.74 7.56 2gczA3 PRO 13 HA -0.05 0.44 0.69 -0.51 4.44 5.01 2gczA3 PRO 13 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.18 2gczA3 PRO 13 HB3 -0.02 0.19 0.11 -0.04 2.02 2.26 2gczA3 PRO 13 HG2 0.06 -0.08 0.03 -0.04 2.03 2.00 2gczA3 PRO 13 HG3 0.01 0.11 0.04 -0.04 2.03 2.16 2gczA3 PRO 13 HD2 -0.34 -0.04 0.16 -0.04 3.68 3.42 2gczA3 PRO 13 HD3 -0.09 0.35 -0.49 -0.04 3.65 3.38 2gczA3 HIS 14 H -0.53 0.14 0.05 -0.55 8.41 7.52 2gczA3 HIS 14 HA 0.00 0.25 0.84 -0.75 4.63 4.97 2gczA3 HIS 14 HB2 0.00 0.03 0.04 -0.04 3.26 3.29 2gczA3 HIS 14 HB3 0.00 0.03 0.03 -0.04 3.20 3.22 2gczA3 HIS 14 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 2gczA3 HIS 14 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2gczA3 ILE 15 H -0.38 -0.07 -0.07 -0.55 8.25 7.18 2gczA3 ILE 15 HA 0.06 0.21 0.75 -0.75 4.18 4.45 2gczA3 ILE 15 HB -0.00 0.05 -0.13 -0.04 1.89 1.77 2gczA3 ILE 15 HG12 -0.44 -0.03 0.05 -0.04 1.49 1.02 2gczA3 ILE 15 HG13 -0.18 -0.13 -0.04 -0.04 1.21 0.82 2gczA3 ILE 15 HG23 0.18 0.02 -0.05 -0.04 0.93 1.03 2gczA3 ILE 15 HD13 -0.05 0.02 -0.04 -0.04 0.88 0.78 2gczA3 CYS 16 H -0.11 -0.11 -0.22 -0.55 8.50 7.52 2gczA3 CYS 16 HA -0.02 0.21 0.95 -0.75 4.58 4.97 2gczA3 CYS 16 HB2 -0.05 -0.08 -0.03 -0.04 2.97 2.77 2gczA3 CYS 16 HB3 -0.06 0.35 0.26 -0.04 2.97 3.48 2gczA3 GLY 17 H -0.05 0.76 0.27 -0.55 8.43 8.86 2gczA3 GLY 17 HA2 -0.01 0.21 0.64 -0.51 4.01 4.34 2gczA3 GLY 17 HA3 -0.01 -0.01 0.21 -0.51 4.01 3.69