============================================================================= 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 -46.585 -16.792 0.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ml4G1 LEU 547 HA -0.17 -0.09 0.19 -0.75 4.35 3.52 3ml4G1 LEU 547 HB2 -0.02 -0.02 -0.07 -0.04 1.64 1.50 3ml4G1 LEU 547 HB3 -0.05 0.04 -0.07 -0.04 1.64 1.52 3ml4G1 LEU 547 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 3ml4G1 LEU 547 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3ml4G1 LEU 547 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.80 3ml4G1 HIS 548 H -0.20 0.05 0.07 -0.55 8.41 7.79 3ml4G1 HIS 548 HA 0.00 0.17 0.69 -0.75 4.63 4.73 3ml4G1 HIS 548 HB2 0.00 -0.06 0.10 -0.04 3.26 3.25 3ml4G1 HIS 548 HB3 0.00 0.10 0.03 -0.04 3.20 3.29 3ml4G1 HIS 548 HD2 0.00 0.10 -0.18 -0.04 6.97 6.84 3ml4G1 HIS 548 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 3ml4G1 PRO 549 HA 0.03 0.04 0.60 -0.51 4.44 4.60 3ml4G1 PRO 549 HB2 0.02 0.06 -0.11 -0.04 2.28 2.22 3ml4G1 PRO 549 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3ml4G1 PRO 549 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 3ml4G1 PRO 549 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 3ml4G1 PRO 549 HD2 0.09 0.03 0.29 -0.04 3.68 4.05 3ml4G1 PRO 549 HD3 0.06 0.27 0.20 -0.04 3.65 4.14 3ml4G1 ASN 550 H 0.02 0.12 0.14 -0.55 8.53 8.27 3ml4G1 ASN 550 HA 0.02 0.18 0.75 -0.75 4.76 4.95 3ml4G1 ASN 550 HB2 0.02 0.05 0.10 -0.04 2.88 3.01 3ml4G1 ASN 550 HB3 0.01 0.03 0.15 -0.04 2.79 2.95 3ml4G1 ASN 550 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 3ml4G1 ASN 550 HD22 0.01 0.06 0.01 -0.04 7.74 7.77 3ml4G1 PRO 551 HA 0.00 0.11 0.49 -0.51 4.44 4.54 3ml4G1 PRO 551 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 3ml4G1 PRO 551 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 3ml4G1 PRO 551 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 3ml4G1 PRO 551 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3ml4G1 PRO 551 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 3ml4G1 PRO 551 HD3 0.01 0.42 0.30 -0.04 3.65 4.34 3ml4G1 MET 552 H 0.01 0.03 -0.33 -0.55 8.47 7.62 3ml4G1 MET 552 HA 0.00 0.09 0.27 -0.75 4.52 4.13 3ml4G1 MET 552 HB2 0.01 -0.02 0.06 -0.04 2.15 2.15 3ml4G1 MET 552 HB3 0.00 0.04 0.08 -0.04 2.03 2.11 3ml4G1 MET 552 HG2 0.00 0.02 -0.00 -0.04 2.63 2.61 3ml4G1 MET 552 HG3 0.00 -0.04 -0.03 -0.04 2.56 2.46 3ml4G1 MET 552 HE3 0.00 -0.00 -0.00 -0.04 2.10 2.06 3ml4G1 GLN 554 HA 0.00 -0.08 0.30 -0.75 4.36 3.83 3ml4G1 ARG 555 H 0.00 0.24 -0.59 -0.55 8.46 7.56 3ml4G1 ARG 555 HA 0.00 0.03 0.32 -0.75 4.34 3.93 3ml4G1 ARG 555 HB2 0.00 0.19 0.12 -0.04 1.90 2.18 3ml4G1 ARG 555 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 3ml4G1 ARG 555 HG2 0.00 -0.06 0.01 -0.04 1.67 1.58 3ml4G1 ARG 555 HG3 0.00 0.03 -0.03 -0.04 1.67 1.63 3ml4G1 ARG 555 HD2 0.00 0.03 0.02 -0.04 3.22 3.22 3ml4G1 ARG 555 HD3 0.00 -0.07 0.00 -0.04 3.22 3.11