============================================================================= 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 -88.585 16.493 -0.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ml4H1 LEU 547 HA -0.24 -0.07 0.17 -0.75 4.35 3.45 3ml4H1 LEU 547 HB2 -0.04 -0.01 -0.07 -0.04 1.64 1.48 3ml4H1 LEU 547 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.51 3ml4H1 LEU 547 HG -0.05 -0.01 0.02 -0.04 1.64 1.55 3ml4H1 LEU 547 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.85 3ml4H1 LEU 547 HD23 -0.08 -0.00 0.03 -0.04 0.89 0.79 3ml4H1 HIS 548 H -0.14 0.07 0.07 -0.55 8.41 7.87 3ml4H1 HIS 548 HA 0.00 0.23 0.80 -0.75 4.63 4.91 3ml4H1 HIS 548 HB2 0.00 -0.07 0.09 -0.04 3.26 3.24 3ml4H1 HIS 548 HB3 0.00 0.10 0.00 -0.04 3.20 3.27 3ml4H1 HIS 548 HD2 0.00 0.10 -0.13 -0.04 6.97 6.90 3ml4H1 HIS 548 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 3ml4H1 PRO 549 HA 0.03 0.02 0.60 -0.51 4.44 4.58 3ml4H1 PRO 549 HB2 0.02 0.04 -0.10 -0.04 2.28 2.20 3ml4H1 PRO 549 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 3ml4H1 PRO 549 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 3ml4H1 PRO 549 HG3 0.03 0.04 0.08 -0.04 2.03 2.13 3ml4H1 PRO 549 HD2 0.12 0.07 0.32 -0.04 3.68 4.14 3ml4H1 PRO 549 HD3 0.06 0.24 0.15 -0.04 3.65 4.05 3ml4H1 ASN 550 H 0.02 0.13 0.15 -0.55 8.53 8.29 3ml4H1 ASN 550 HA 0.02 0.18 0.76 -0.75 4.76 4.96 3ml4H1 ASN 550 HB2 0.02 0.06 0.09 -0.04 2.88 3.01 3ml4H1 ASN 550 HB3 0.01 0.01 0.17 -0.04 2.79 2.95 3ml4H1 ASN 550 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 3ml4H1 ASN 550 HD22 0.01 0.05 0.01 -0.04 7.74 7.76 3ml4H1 PRO 551 HA 0.00 0.11 0.39 -0.51 4.44 4.44 3ml4H1 PRO 551 HB2 -0.00 -0.00 -0.05 -0.04 2.28 2.19 3ml4H1 PRO 551 HB3 -0.00 0.03 0.06 -0.04 2.02 2.07 3ml4H1 PRO 551 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3ml4H1 PRO 551 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 3ml4H1 PRO 551 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 3ml4H1 PRO 551 HD3 0.01 0.41 0.34 -0.04 3.65 4.37 3ml4H1 MET 552 H 0.00 0.05 -0.31 -0.55 8.47 7.66 3ml4H1 MET 552 HA 0.00 0.10 0.27 -0.75 4.52 4.14 3ml4H1 MET 552 HB2 0.01 0.00 0.04 -0.04 2.15 2.15 3ml4H1 MET 552 HB3 0.00 0.02 0.08 -0.04 2.03 2.09 3ml4H1 MET 552 HG2 0.00 0.02 -0.00 -0.04 2.63 2.61 3ml4H1 MET 552 HG3 0.00 -0.02 0.01 -0.04 2.56 2.51 3ml4H1 MET 552 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 3ml4H1 GLN 554 HA 0.00 -0.07 0.23 -0.75 4.36 3.78 3ml4H1 ARG 555 H 0.00 0.45 0.97 -0.55 8.46 9.33 3ml4H1 ARG 555 HA 0.00 0.14 0.67 -0.75 4.34 4.40 3ml4H1 ARG 555 HB2 0.00 0.21 0.17 -0.04 1.90 2.25 3ml4H1 ARG 555 HB3 0.00 -0.09 0.09 -0.04 1.80 1.77 3ml4H1 ARG 555 HG2 0.00 -0.07 -0.04 -0.04 1.67 1.52 3ml4H1 ARG 555 HG3 0.00 0.04 -0.28 -0.04 1.67 1.39 3ml4H1 ARG 555 HD2 0.00 0.07 0.03 -0.04 3.22 3.28 3ml4H1 ARG 555 HD3 0.00 -0.09 -0.00 -0.04 3.22 3.08