============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 2 1.040 9.953 33.305 21.600 -99.200 -91.000 TRP6 2 1.020 9.354 32.435 23.717 -99.200 -91.000 TYR 4 0.840 8.577 28.724 17.626 -99.200 -91.000 HIS 8 0.900 2.307 22.641 21.317 -99.200 -91.000 TYR 9 0.840 8.128 22.226 14.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y19A1 SER 641 HA -0.26 -0.05 0.12 -0.75 4.49 3.55 1y19A1 SER 641 HB2 -0.07 -0.00 0.06 -0.04 3.95 3.91 1y19A1 SER 641 HB3 0.02 0.06 0.03 -0.04 3.93 4.00 1y19A1 TRP 642 H -0.11 0.02 0.06 -0.55 7.97 7.40 1y19A1 TRP 642 HA -0.07 0.01 0.32 -0.75 4.62 4.13 1y19A1 TRP 642 HB2 0.10 -0.01 0.06 -0.04 3.23 3.34 1y19A1 TRP 642 HB3 -0.26 -0.00 -0.09 -0.04 3.23 2.83 1y19A1 TRP 642 HD1 0.05 0.00 0.03 -0.04 7.22 7.26 1y19A1 TRP 642 HE1 0.00 0.00 0.01 -0.04 10.20 10.17 1y19A1 TRP 642 HE3 -0.17 -0.00 0.03 -0.04 7.59 7.41 1y19A1 TRP 642 HZ2 -0.03 -0.00 -0.00 -0.04 7.44 7.36 1y19A1 TRP 642 HZ3 -0.10 0.01 -0.00 -0.04 7.13 7.00 1y19A1 TRP 642 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.09 1y19A1 VAL 643 H 0.24 0.20 0.14 -0.55 8.24 8.27 1y19A1 VAL 643 HA 0.23 0.13 0.83 -0.75 4.13 4.57 1y19A1 VAL 643 HB 0.07 -0.06 0.12 -0.04 2.12 2.22 1y19A1 VAL 643 HG13 0.08 0.01 -0.08 -0.04 0.97 0.93 1y19A1 VAL 643 HG23 0.07 0.06 -0.11 -0.04 0.95 0.94 1y19A1 TYR 644 H 0.47 0.16 0.07 -0.55 8.29 8.43 1y19A1 TYR 644 HA -0.01 0.11 0.73 -0.75 4.56 4.64 1y19A1 TYR 644 HB2 0.17 0.00 0.02 -0.04 3.06 3.22 1y19A1 TYR 644 HB3 0.05 0.07 -0.06 -0.04 2.98 3.00 1y19A1 TYR 644 HD2 0.08 0.01 -0.07 -0.04 7.15 7.13 1y19A1 TYR 644 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 1y19A1 SER 645 H -0.09 0.13 0.16 -0.55 8.46 8.11 1y19A1 SER 645 HA -0.11 0.20 0.64 -0.75 4.49 4.47 1y19A1 SER 645 HB2 -0.14 0.08 0.10 -0.04 3.95 3.95 1y19A1 SER 645 HB3 -0.23 -0.01 0.15 -0.04 3.93 3.80 1y19A1 PRO 646 HA -1.21 0.09 0.43 -0.51 4.44 3.25 1y19A1 PRO 646 HB2 -0.09 0.01 0.06 -0.04 2.28 2.21 1y19A1 PRO 646 HB3 -0.08 0.06 0.09 -0.04 2.02 2.05 1y19A1 PRO 646 HG2 -0.05 0.04 0.09 -0.04 2.03 2.08 1y19A1 PRO 646 HG3 -0.14 0.08 0.07 -0.04 2.03 2.00 1y19A1 PRO 646 HD2 -0.10 0.06 0.24 -0.04 3.68 3.84 1y19A1 PRO 646 HD3 -0.12 0.34 0.34 -0.04 3.65 4.17 1y19A1 LEU 647 H -0.10 0.08 -0.25 -0.55 8.37 7.54 1y19A1 LEU 647 HA 0.01 0.10 0.35 -0.75 4.35 4.06 1y19A1 LEU 647 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 1y19A1 LEU 647 HB3 0.12 0.04 -0.02 -0.04 1.64 1.74 1y19A1 LEU 647 HG 0.02 0.04 0.05 -0.04 1.64 1.70 1y19A1 LEU 647 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1y19A1 LEU 647 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1y19A1 HIS 648 H -0.00 0.33 -0.57 -0.55 8.41 7.62 1y19A1 HIS 648 HA 0.01 0.23 0.93 -0.75 4.63 5.04 1y19A1 HIS 648 HB2 -0.02 0.02 0.05 -0.04 3.26 3.27 1y19A1 HIS 648 HB3 0.04 -0.03 0.12 -0.04 3.20 3.28 1y19A1 HIS 648 HD2 -0.03 -0.01 -0.51 -0.04 6.97 6.37 1y19A1 HIS 648 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1y19A1 TYR 649 H 0.07 0.47 -0.14 -0.55 8.29 8.13 1y19A1 TYR 649 HA 0.03 -0.03 0.52 -0.75 4.56 4.32 1y19A1 TYR 649 HB2 0.03 0.20 0.14 -0.04 3.06 3.39 1y19A1 TYR 649 HB3 0.01 -0.00 0.08 -0.04 2.98 3.03 1y19A1 TYR 649 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 1y19A1 TYR 649 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 1y19A1 SER 650 H 0.07 0.02 0.14 -0.55 8.46 8.14 1y19A1 SER 650 HA 0.03 0.05 0.35 -0.75 4.49 4.17 1y19A1 SER 650 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1y19A1 SER 650 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 1y19A1 ALA 651 H 0.01 0.08 0.06 -0.55 8.40 8.01 1y19A1 ALA 651 HA 0.03 0.17 0.15 -0.75 4.34 3.93 1y19A1 ALA 651 HB3 0.01 0.01 0.08 -0.04 1.41 1.46