============================================================================= 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 2 0.900 -85.376 -19.180 -19.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ml4E1 LEU 547 HA 0.05 -0.08 0.18 -0.75 4.35 3.75 3ml4E1 LEU 547 HB2 0.04 -0.02 -0.04 -0.04 1.64 1.58 3ml4E1 LEU 547 HB3 0.04 0.01 -0.09 -0.04 1.64 1.56 3ml4E1 LEU 547 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3ml4E1 LEU 547 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 3ml4E1 LEU 547 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 3ml4E1 HIS 548 H 0.11 0.09 0.06 -0.55 8.41 8.13 3ml4E1 HIS 548 HA 0.00 0.21 0.75 -0.75 4.63 4.84 3ml4E1 HIS 548 HB2 0.00 -0.07 0.14 -0.04 3.26 3.30 3ml4E1 HIS 548 HB3 0.00 0.09 0.03 -0.04 3.20 3.28 3ml4E1 HIS 548 HD2 0.00 0.04 -0.49 -0.04 6.97 6.48 3ml4E1 HIS 548 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 3ml4E1 PRO 549 HA 0.03 0.06 0.59 -0.51 4.44 4.61 3ml4E1 PRO 549 HB2 0.01 0.04 -0.08 -0.04 2.28 2.20 3ml4E1 PRO 549 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 3ml4E1 PRO 549 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 3ml4E1 PRO 549 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 3ml4E1 PRO 549 HD2 -0.03 0.05 0.29 -0.04 3.68 3.96 3ml4E1 PRO 549 HD3 0.02 0.29 0.17 -0.04 3.65 4.09 3ml4E1 ASN 550 H 0.02 0.16 0.13 -0.55 8.53 8.28 3ml4E1 ASN 550 HA 0.02 0.22 0.85 -0.75 4.76 5.10 3ml4E1 ASN 550 HB2 0.02 0.06 0.03 -0.04 2.88 2.95 3ml4E1 ASN 550 HB3 0.01 0.02 0.15 -0.04 2.79 2.94 3ml4E1 ASN 550 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 3ml4E1 ASN 550 HD22 0.01 0.05 -0.01 -0.04 7.74 7.76 3ml4E1 PRO 551 HA 0.00 0.12 0.50 -0.51 4.44 4.55 3ml4E1 PRO 551 HB2 0.00 -0.00 -0.02 -0.04 2.28 2.21 3ml4E1 PRO 551 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 3ml4E1 PRO 551 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3ml4E1 PRO 551 HG3 -0.00 0.06 0.02 -0.04 2.03 2.07 3ml4E1 PRO 551 HD2 0.01 0.02 0.22 -0.04 3.68 3.90 3ml4E1 PRO 551 HD3 0.01 0.42 0.28 -0.04 3.65 4.32 3ml4E1 MET 552 H 0.01 0.07 -0.23 -0.55 8.47 7.77 3ml4E1 MET 552 HA 0.00 0.11 0.35 -0.75 4.52 4.23 3ml4E1 MET 552 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 3ml4E1 MET 552 HB3 0.00 0.02 0.09 -0.04 2.03 2.10 3ml4E1 MET 552 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.58 3ml4E1 MET 552 HG3 0.01 0.00 0.02 -0.04 2.56 2.55 3ml4E1 MET 552 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 3ml4E1 GLN 554 HA 0.00 -0.05 0.25 -0.75 4.36 3.81 3ml4E1 ARG 555 H 0.00 0.38 -0.23 -0.55 8.46 8.06 3ml4E1 ARG 555 HA 0.00 0.16 0.72 -0.75 4.34 4.47 3ml4E1 ARG 555 HB2 0.00 0.18 0.10 -0.04 1.90 2.14 3ml4E1 ARG 555 HB3 0.00 -0.08 0.07 -0.04 1.80 1.75 3ml4E1 ARG 555 HG2 0.00 -0.05 -0.06 -0.04 1.67 1.52 3ml4E1 ARG 555 HG3 0.00 0.04 -0.30 -0.04 1.67 1.37 3ml4E1 ARG 555 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3ml4E1 ARG 555 HD3 0.00 -0.08 -0.02 -0.04 3.22 3.08