============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 8 0.900 13.929 3.260 32.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cu4P1 PRO 105 HA 0.32 -0.04 0.41 -0.51 4.44 4.62 1cu4P1 PRO 105 HB2 0.12 0.08 0.00 -0.04 2.28 2.45 1cu4P1 PRO 105 HB3 0.06 0.04 0.14 -0.04 2.02 2.22 1cu4P1 PRO 105 HG2 0.04 0.04 0.14 -0.04 2.03 2.22 1cu4P1 PRO 105 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 1cu4P1 PRO 105 HD2 0.02 0.20 0.50 -0.04 3.68 4.37 1cu4P1 PRO 105 HD3 -0.00 0.06 0.01 -0.04 3.65 3.67 1cu4P1 LYS 106 H 0.38 0.10 0.17 -0.55 8.42 8.52 1cu4P1 LYS 106 HA 0.02 0.28 0.87 -0.75 4.32 4.75 1cu4P1 LYS 106 HB2 -0.04 -0.05 0.08 -0.04 1.87 1.82 1cu4P1 LYS 106 HB3 -0.03 0.03 0.14 -0.04 1.79 1.88 1cu4P1 LYS 106 HG2 0.02 0.05 -0.01 -0.04 1.46 1.48 1cu4P1 LYS 106 HG3 0.06 0.04 -0.37 -0.04 1.46 1.15 1cu4P1 LYS 106 HD2 0.10 -0.10 -0.02 -0.04 1.69 1.63 1cu4P1 LYS 106 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1cu4P1 LYS 106 HE2 0.03 0.05 -0.04 -0.04 2.99 2.99 1cu4P1 LYS 106 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1cu4P1 THR 107 H -0.05 0.19 0.12 -0.55 8.28 7.99 1cu4P1 THR 107 HA -0.06 0.17 0.62 -0.75 4.39 4.37 1cu4P1 THR 107 HB -0.17 0.16 -0.26 -0.04 4.32 4.01 1cu4P1 THR 107 HG23 -0.51 0.05 -0.22 -0.04 1.22 0.50 1cu4P1 ASN 108 H -0.03 0.15 0.14 -0.55 8.53 8.25 1cu4P1 ASN 108 HA 0.03 0.20 0.82 -0.75 4.76 5.06 1cu4P1 ASN 108 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 1cu4P1 ASN 108 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 1cu4P1 ASN 108 HD21 0.01 0.03 -0.05 -0.04 7.03 6.97 1cu4P1 ASN 108 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 1cu4P1 MET 109 H -0.04 -0.07 -0.10 -0.55 8.47 7.71 1cu4P1 MET 109 HA 0.01 0.19 0.71 -0.75 4.52 4.67 1cu4P1 MET 109 HB2 -0.04 0.01 -0.02 -0.04 2.15 2.06 1cu4P1 MET 109 HB3 -0.01 -0.02 0.13 -0.04 2.03 2.08 1cu4P1 MET 109 HG2 -0.02 -0.12 -0.08 -0.04 2.63 2.37 1cu4P1 MET 109 HG3 -0.02 0.04 -0.00 -0.04 2.56 2.54 1cu4P1 MET 109 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 1cu4P1 LYS 110 H 0.01 0.11 0.09 -0.55 8.42 8.07 1cu4P1 LYS 110 HA 0.09 0.04 0.43 -0.75 4.32 4.12 1cu4P1 LYS 110 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1cu4P1 LYS 110 HB3 0.02 -0.01 0.11 -0.04 1.79 1.88 1cu4P1 LYS 110 HG2 0.04 0.15 -0.09 -0.04 1.46 1.53 1cu4P1 LYS 110 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 1cu4P1 LYS 110 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 1cu4P1 LYS 110 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1cu4P1 LYS 110 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1cu4P1 LYS 110 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 1cu4P1 HIS 111 H 0.25 0.09 0.15 -0.55 8.41 8.35 1cu4P1 HIS 111 HA 0.00 0.04 0.39 -0.75 4.63 4.31 1cu4P1 HIS 111 HB2 0.00 0.01 0.10 -0.04 3.26 3.33 1cu4P1 HIS 111 HB3 0.00 0.10 0.05 -0.04 3.20 3.30 1cu4P1 HIS 111 HD2 0.00 0.06 0.08 -0.04 6.97 7.07 1cu4P1 HIS 111 HE1 0.00 0.21 0.14 -0.04 7.75 8.06 1cu4P1 MET 112 H 0.06 0.06 0.13 -0.55 8.47 8.18 1cu4P1 MET 112 HA 0.03 0.06 0.47 -0.75 4.52 4.33 1cu4P1 MET 112 HB2 0.03 -0.02 0.14 -0.04 2.15 2.26 1cu4P1 MET 112 HB3 0.02 0.01 -0.07 -0.04 2.03 1.95 1cu4P1 MET 112 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 1cu4P1 MET 112 HG3 -0.01 0.01 0.03 -0.04 2.56 2.54 1cu4P1 MET 112 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 1cu4P1 ALA 113 H 0.02 0.11 0.09 -0.55 8.40 8.08 1cu4P1 ALA 113 HA 0.02 0.19 0.41 -0.75 4.34 4.21 1cu4P1 ALA 113 HB3 0.01 0.03 0.06 -0.04 1.41 1.47