============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 4 0.900 77.832 -20.197 50.476 -99.200 -91.000 HIS 5 0.900 85.342 -23.144 52.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qhrP1 VAL 404 HA -0.00 -0.08 0.19 -0.75 4.13 3.48 2qhrP1 VAL 404 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 2qhrP1 VAL 404 HG13 0.03 0.00 -0.16 -0.04 0.97 0.81 2qhrP1 VAL 404 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 2qhrP1 GLU 405 H -0.04 0.10 0.07 -0.55 8.60 8.18 2qhrP1 GLU 405 HA -0.05 0.15 0.97 -0.75 4.29 4.61 2qhrP1 GLU 405 HB2 -0.07 0.01 0.03 -0.04 2.09 2.02 2qhrP1 GLU 405 HB3 -0.12 -0.05 0.11 -0.04 1.99 1.89 2qhrP1 GLU 405 HG2 -0.25 0.09 -0.41 -0.04 2.34 1.72 2qhrP1 GLU 405 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 2qhrP1 GLN 406 H -0.04 0.13 0.11 -0.55 8.47 8.12 2qhrP1 GLN 406 HA 0.03 0.02 0.50 -0.75 4.36 4.15 2qhrP1 GLN 406 HB2 0.00 0.01 0.11 -0.04 2.15 2.24 2qhrP1 GLN 406 HB3 -0.01 -0.03 0.09 -0.04 2.02 2.03 2qhrP1 GLN 406 HG2 0.05 0.13 -0.17 -0.04 2.40 2.37 2qhrP1 GLN 406 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 2qhrP1 GLN 406 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2qhrP1 GLN 406 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 2qhrP1 HIS 407 H 0.18 0.10 0.18 -0.55 8.41 8.33 2qhrP1 HIS 407 HA -0.12 0.14 0.84 -0.75 4.63 4.73 2qhrP1 HIS 407 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 2qhrP1 HIS 407 HB3 -0.04 0.09 0.02 -0.04 3.20 3.23 2qhrP1 HIS 407 HD2 -0.05 -0.02 0.02 -0.04 6.97 6.87 2qhrP1 HIS 407 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 2qhrP1 HIS 408 H -0.18 0.08 0.11 -0.55 8.41 7.87 2qhrP1 HIS 408 HA 0.04 0.03 0.48 -0.75 4.63 4.42 2qhrP1 HIS 408 HB2 0.04 -0.01 0.00 -0.04 3.26 3.25 2qhrP1 HIS 408 HB3 0.02 0.07 0.09 -0.04 3.20 3.34 2qhrP1 HIS 408 HD2 0.01 0.01 -0.06 -0.04 6.97 6.89 2qhrP1 HIS 408 HE1 0.00 -0.01 0.01 -0.04 7.75 7.72 2qhrP1 ARG 409 H 0.10 0.05 0.14 -0.55 8.46 8.20 2qhrP1 ARG 409 HA 0.05 0.08 0.56 -0.75 4.34 4.27 2qhrP1 ARG 409 HB2 0.03 0.03 0.13 -0.04 1.90 2.04 2qhrP1 ARG 409 HB3 0.04 -0.01 0.12 -0.04 1.80 1.91 2qhrP1 ARG 409 HG2 0.02 -0.07 -0.00 -0.04 1.67 1.58 2qhrP1 ARG 409 HG3 0.02 0.06 -0.34 -0.04 1.67 1.37 2qhrP1 ARG 409 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2qhrP1 ARG 409 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2qhrP1 ARG 410 H 0.03 0.13 0.17 -0.55 8.46 8.23 2qhrP1 ARG 410 HA 0.04 0.12 0.70 -0.75 4.34 4.44 2qhrP1 ARG 410 HB2 0.01 -0.03 0.07 -0.04 1.90 1.91 2qhrP1 ARG 410 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 2qhrP1 ARG 410 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2qhrP1 ARG 410 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 2qhrP1 ARG 410 HD2 0.05 0.09 -0.21 -0.04 3.22 3.10 2qhrP1 ARG 410 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.16 2qhrP1 THR 411 H 0.02 0.31 0.17 -0.55 8.28 8.23 2qhrP1 THR 411 HA 0.01 0.10 0.50 -0.75 4.39 4.24 2qhrP1 THR 411 HB 0.01 0.05 -0.15 -0.04 4.32 4.18 2qhrP1 THR 411 HG23 0.00 0.04 -0.20 -0.04 1.22 1.03 2qhrP1 ASP 412 H 0.00 0.12 0.09 -0.55 8.40 8.07 2qhrP1 ASP 412 HA 0.01 0.01 0.48 -0.75 4.63 4.37 2qhrP1 ASP 412 HB2 0.00 0.04 0.03 -0.04 2.71 2.74 2qhrP1 ASP 412 HB3 0.00 0.02 0.04 -0.04 2.70 2.73 2qhrP1 ASN 413 H 0.01 0.08 0.16 -0.55 8.53 8.23 2qhrP1 ASN 413 HA 0.01 0.02 0.34 -0.75 4.76 4.37 2qhrP1 ASN 413 HB2 0.00 0.13 0.07 -0.04 2.88 3.04 2qhrP1 ASN 413 HB3 0.00 0.01 0.19 -0.04 2.79 2.96 2qhrP1 ASN 413 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 2qhrP1 ASN 413 HD22 0.00 0.04 0.07 -0.04 7.74 7.82 2qhrP1 ASP 414 H 0.01 0.06 -0.17 -0.55 8.40 7.75 2qhrP1 ASP 414 HA 0.01 0.23 0.57 -0.75 4.63 4.69 2qhrP1 ASP 414 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 2qhrP1 ASP 414 HB3 0.01 0.03 -0.10 -0.04 2.70 2.61