============================================================================= 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 7 0.900 -0.094 -37.890 10.552 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1czzE1 PRO 250 HA -0.00 -0.08 0.20 -0.51 4.44 4.05 1czzE1 PRO 250 HB2 -0.00 -0.00 -0.13 -0.04 2.28 2.11 1czzE1 PRO 250 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.98 1czzE1 PRO 250 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.97 1czzE1 PRO 250 HG3 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1czzE1 PRO 250 HD2 -0.00 -0.01 0.05 -0.04 3.68 3.67 1czzE1 PRO 250 HD3 -0.00 -0.00 0.03 -0.04 3.65 3.63 1czzE1 VAL 251 H -0.00 0.18 0.08 -0.55 8.24 7.95 1czzE1 VAL 251 HA -0.00 0.16 0.90 -0.75 4.13 4.43 1czzE1 VAL 251 HB -0.00 -0.03 0.10 -0.04 2.12 2.15 1czzE1 VAL 251 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.94 1czzE1 VAL 251 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82 1czzE1 GLN 252 H -0.00 0.12 0.09 -0.55 8.47 8.13 1czzE1 GLN 252 HA -0.01 0.03 0.40 -0.75 4.36 4.03 1czzE1 GLN 252 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 1czzE1 GLN 252 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1czzE1 GLN 252 HG2 -0.01 0.00 0.01 -0.04 2.40 2.36 1czzE1 GLN 252 HG3 -0.01 0.01 0.04 -0.04 2.39 2.39 1czzE1 GLN 252 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1czzE1 GLN 252 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 1czzE1 GLU 253 H -0.01 0.07 0.14 -0.55 8.60 8.26 1czzE1 GLU 253 HA -0.00 0.09 0.47 -0.75 4.29 4.09 1czzE1 GLU 253 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 1czzE1 GLU 253 HB3 -0.00 0.02 0.11 -0.04 1.99 2.07 1czzE1 GLU 253 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 1czzE1 GLU 253 HG3 -0.02 0.07 -0.36 -0.04 2.34 1.99 1czzE1 THR 254 H -0.00 0.10 0.14 -0.55 8.28 7.97 1czzE1 THR 254 HA -0.02 0.15 0.59 -0.75 4.39 4.36 1czzE1 THR 254 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1czzE1 THR 254 HG23 0.03 -0.05 -0.03 -0.04 1.22 1.13 1czzE1 LEU 255 H -0.09 0.17 0.17 -0.55 8.37 8.07 1czzE1 LEU 255 HA -0.10 0.12 0.35 -0.75 4.35 3.96 1czzE1 LEU 255 HB2 -0.16 0.04 0.13 -0.04 1.64 1.61 1czzE1 LEU 255 HB3 -0.38 -0.06 0.12 -0.04 1.64 1.28 1czzE1 LEU 255 HG -0.43 0.03 -0.26 -0.04 1.64 0.94 1czzE1 LEU 255 HD13 -0.10 0.01 0.05 -0.04 0.93 0.85 1czzE1 LEU 255 HD23 -0.24 0.00 -0.01 -0.04 0.89 0.60 1czzE1 HIS 256 H -0.09 -0.03 -0.17 -0.55 8.41 7.57 1czzE1 HIS 256 HA 0.00 0.24 0.73 -0.75 4.63 4.85 1czzE1 HIS 256 HB2 0.00 -0.05 0.04 -0.04 3.26 3.20 1czzE1 HIS 256 HB3 0.00 0.06 -0.04 -0.04 3.20 3.18 1czzE1 HIS 256 HD2 0.00 -0.01 0.00 -0.04 6.97 6.92 1czzE1 HIS 256 HE1 0.00 0.03 -0.04 -0.04 7.75 7.69 1czzE1 GLY 257 H 0.07 -0.07 -0.12 -0.55 8.43 7.76 1czzE1 GLY 257 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 1czzE1 GLY 257 HA3 0.03 0.00 0.26 -0.51 4.01 3.79 1czzE1 CYS 258 H 0.02 0.15 -0.47 -0.55 8.50 7.65 1czzE1 CYS 258 HA 0.01 0.11 0.41 -0.75 4.58 4.36 1czzE1 CYS 258 HB2 0.01 -0.01 0.05 -0.04 2.97 2.98 1czzE1 CYS 258 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.88