============================================================================= 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 7.780 2.757 3.791 -99.200 -91.000 HIS 14 0.900 -9.583 -0.736 5.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA19 GLY 1 HA2 0.01 0.00 0.16 -0.51 4.01 3.67 2gczA19 GLY 1 HA3 0.03 -0.07 0.17 -0.51 4.01 3.63 2gczA19 CYS 2 H 0.02 0.01 0.16 -0.55 8.50 8.14 2gczA19 CYS 2 HA -0.09 0.26 0.93 -0.75 4.58 4.93 2gczA19 CYS 2 HB2 -0.06 0.04 -0.07 -0.04 2.97 2.84 2gczA19 CYS 2 HB3 -0.02 0.04 0.02 -0.04 2.97 2.96 2gczA19 CYS 3 H 0.04 -0.05 0.15 -0.55 8.50 8.09 2gczA19 CYS 3 HA 0.05 0.19 0.38 -0.75 4.58 4.44 2gczA19 CYS 3 HB2 0.02 -0.06 0.10 -0.04 2.97 2.99 2gczA19 CYS 3 HB3 0.02 0.16 0.19 -0.04 2.97 3.30 2gczA19 SER 4 H 0.21 0.03 -1.02 -0.55 8.46 7.14 2gczA19 SER 4 HA -0.03 0.20 0.67 -0.75 4.49 4.58 2gczA19 SER 4 HB2 -0.15 -0.01 0.11 -0.04 3.95 3.86 2gczA19 SER 4 HB3 -0.01 0.00 -0.05 -0.04 3.93 3.84 2gczA19 HIS 5 H 0.16 0.30 -0.41 -0.55 8.41 7.91 2gczA19 HIS 5 HA -0.00 0.24 0.92 -0.75 4.63 5.03 2gczA19 HIS 5 HB2 -0.01 0.04 0.15 -0.04 3.26 3.41 2gczA19 HIS 5 HB3 -0.00 -0.10 0.08 -0.04 3.20 3.14 2gczA19 HIS 5 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.89 2gczA19 HIS 5 HE1 -0.00 0.08 -0.12 -0.04 7.75 7.66 2gczA19 PRO 6 HA 0.01 0.15 0.35 -0.51 4.44 4.45 2gczA19 PRO 6 HB2 0.02 -0.04 0.10 -0.04 2.28 2.32 2gczA19 PRO 6 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 2gczA19 PRO 6 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 2gczA19 PRO 6 HG3 -0.01 0.10 0.07 -0.04 2.03 2.14 2gczA19 PRO 6 HD2 0.03 0.07 0.23 -0.04 3.68 3.96 2gczA19 PRO 6 HD3 -0.06 0.28 0.17 -0.04 3.65 4.00 2gczA19 ALA 7 H 0.05 0.17 -0.05 -0.55 8.40 8.01 2gczA19 ALA 7 HA 0.02 0.11 0.42 -0.75 4.34 4.13 2gczA19 ALA 7 HB3 0.02 0.03 0.06 -0.04 1.41 1.49 2gczA19 CYS 8 H 0.07 0.08 -0.32 -0.55 8.50 7.78 2gczA19 CYS 8 HA 0.00 0.01 0.35 -0.75 4.58 4.19 2gczA19 CYS 8 HB2 -0.00 -0.09 0.10 -0.04 2.97 2.94 2gczA19 CYS 8 HB3 0.07 0.29 0.12 -0.04 2.97 3.41 2gczA19 ASN 9 H 0.03 0.28 -0.47 -0.55 8.53 7.83 2gczA19 ASN 9 HA 0.01 0.25 0.43 -0.75 4.76 4.69 2gczA19 ASN 9 HB2 0.02 0.09 0.12 -0.04 2.88 3.07 2gczA19 ASN 9 HB3 0.01 -0.08 0.03 -0.04 2.79 2.72 2gczA19 ASN 9 HD21 0.01 0.17 0.04 -0.04 7.03 7.21 2gczA19 ASN 9 HD22 0.01 -0.12 -0.01 -0.04 7.74 7.57 2gczA19 VAL 10 H 0.02 0.23 -0.36 -0.55 8.24 7.57 2gczA19 VAL 10 HA 0.01 0.09 0.52 -0.75 4.13 3.99 2gczA19 VAL 10 HB 0.01 0.06 0.17 -0.04 2.12 2.33 2gczA19 VAL 10 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.84 2gczA19 VAL 10 HG23 0.01 0.06 0.01 -0.04 0.95 1.00 2gczA19 ASN 11 H 0.01 0.46 0.01 -0.55 8.53 8.46 2gczA19 ASN 11 HA 0.01 0.06 0.47 -0.75 4.76 4.55 2gczA19 ASN 11 HB2 -0.00 0.03 0.04 -0.04 2.88 2.91 2gczA19 ASN 11 HB3 0.00 -0.04 0.04 -0.04 2.79 2.76 2gczA19 ASN 11 HD21 0.00 0.15 -0.06 -0.04 7.03 7.08 2gczA19 ASN 11 HD22 0.01 -0.09 -0.02 -0.04 7.74 7.59 2gczA19 ASN 12 H -0.00 0.29 -0.56 -0.55 8.53 7.71 2gczA19 ASN 12 HA -0.06 0.12 0.88 -0.75 4.76 4.95 2gczA19 ASN 12 HB2 -0.03 0.39 0.19 -0.04 2.88 3.38 2gczA19 ASN 12 HB3 -0.07 -0.19 0.04 -0.04 2.79 2.52 2gczA19 ASN 12 HD21 -0.02 0.11 0.02 -0.04 7.03 7.09 2gczA19 ASN 12 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.56 2gczA19 PRO 13 HA 0.01 0.33 0.62 -0.51 4.44 4.89 2gczA19 PRO 13 HB2 0.09 -0.04 -0.05 -0.04 2.28 2.23 2gczA19 PRO 13 HB3 0.04 0.11 0.07 -0.04 2.02 2.21 2gczA19 PRO 13 HG2 0.10 -0.03 0.03 -0.04 2.03 2.09 2gczA19 PRO 13 HG3 0.04 0.42 -0.07 -0.04 2.03 2.38 2gczA19 PRO 13 HD2 0.10 -0.14 0.17 -0.04 3.68 3.78 2gczA19 PRO 13 HD3 0.02 0.46 -0.52 -0.04 3.65 3.57 2gczA19 HIS 14 H 0.02 0.21 0.10 -0.55 8.41 8.19 2gczA19 HIS 14 HA 0.00 0.24 0.85 -0.75 4.63 4.97 2gczA19 HIS 14 HB2 0.00 0.03 0.13 -0.04 3.26 3.38 2gczA19 HIS 14 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 2gczA19 HIS 14 HD2 0.00 0.01 -0.11 -0.04 6.97 6.83 2gczA19 HIS 14 HE1 0.00 0.04 0.03 -0.04 7.75 7.78 2gczA19 ILE 15 H -0.34 -0.05 -0.17 -0.55 8.25 7.14 2gczA19 ILE 15 HA -0.12 0.24 0.84 -0.75 4.18 4.38 2gczA19 ILE 15 HB -0.13 0.04 -0.07 -0.04 1.89 1.70 2gczA19 ILE 15 HG12 -0.17 -0.06 -0.10 -0.04 1.49 1.12 2gczA19 ILE 15 HG13 -0.15 0.06 -0.05 -0.04 1.21 1.03 2gczA19 ILE 15 HG23 -0.27 0.01 -0.07 -0.04 0.93 0.56 2gczA19 ILE 15 HD13 -0.58 -0.01 0.05 -0.04 0.88 0.31 2gczA19 CYS 16 H -0.10 -0.10 -0.41 -0.55 8.50 7.35 2gczA19 CYS 16 HA -0.03 0.17 0.77 -0.75 4.58 4.73 2gczA19 CYS 16 HB2 -0.04 -0.10 -0.15 -0.04 2.97 2.63 2gczA19 CYS 16 HB3 -0.03 0.35 0.13 -0.04 2.97 3.37 2gczA19 GLY 17 H -0.02 -0.06 -0.42 -0.55 8.43 7.38 2gczA19 GLY 17 HA2 0.00 0.21 0.73 -0.51 4.01 4.45 2gczA19 GLY 17 HA3 0.01 0.25 0.33 -0.51 4.01 4.09