============================================================================= 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. PHE 11 1.000 6.139 -26.784 7.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rl0H1 GLN 639 HA 0.00 -0.07 0.21 -0.75 4.36 3.75 2rl0H1 GLN 639 HB2 -0.00 -0.02 -0.05 -0.04 2.15 2.04 2rl0H1 GLN 639 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 2rl0H1 GLN 639 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 2rl0H1 GLN 639 HG3 -0.00 -0.00 -0.23 -0.04 2.39 2.12 2rl0H1 GLN 639 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2rl0H1 GLN 639 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.62 2rl0H1 VAL 640 H -0.00 0.10 0.08 -0.55 8.24 7.87 2rl0H1 VAL 640 HA 0.00 0.14 0.43 -0.75 4.13 3.95 2rl0H1 VAL 640 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 2rl0H1 VAL 640 HG13 0.00 0.00 -0.17 -0.04 0.97 0.76 2rl0H1 VAL 640 HG23 0.00 0.01 -0.04 -0.04 0.95 0.87 2rl0H1 THR 641 H 0.00 0.23 0.21 -0.55 8.28 8.16 2rl0H1 THR 641 HA -0.00 0.14 0.92 -0.75 4.39 4.69 2rl0H1 THR 641 HB -0.00 0.04 0.01 -0.04 4.32 4.32 2rl0H1 THR 641 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2rl0H1 THR 642 H -0.00 0.19 0.14 -0.55 8.28 8.06 2rl0H1 THR 642 HA -0.00 0.19 0.95 -0.75 4.39 4.78 2rl0H1 THR 642 HB -0.00 -0.01 0.09 -0.04 4.32 4.36 2rl0H1 THR 642 HG23 -0.00 -0.00 -0.16 -0.04 1.22 1.02 2rl0H1 GLU 643 H -0.00 0.30 0.13 -0.55 8.60 8.49 2rl0H1 GLU 643 HA -0.00 0.12 0.79 -0.75 4.29 4.44 2rl0H1 GLU 643 HB2 -0.00 0.03 -0.30 -0.04 2.09 1.78 2rl0H1 GLU 643 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.92 2rl0H1 GLU 643 HG2 -0.00 0.01 -0.24 -0.04 2.34 2.06 2rl0H1 GLU 643 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2rl0H1 SER 644 H -0.00 0.25 0.18 -0.55 8.46 8.35 2rl0H1 SER 644 HA -0.00 0.19 0.85 -0.75 4.49 4.77 2rl0H1 SER 644 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.91 2rl0H1 SER 644 HB3 -0.00 0.03 -0.11 -0.04 3.93 3.81 2rl0H1 ASN 645 H -0.00 0.29 0.05 -0.55 8.53 8.32 2rl0H1 ASN 645 HA -0.01 0.13 0.67 -0.75 4.76 4.80 2rl0H1 ASN 645 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 2rl0H1 ASN 645 HB3 0.00 0.01 0.01 -0.04 2.79 2.77 2rl0H1 ASN 645 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.90 2rl0H1 ASN 645 HD22 -0.00 0.91 0.42 -0.04 7.74 9.02 2rl0H1 LEU 646 H -0.02 0.24 0.06 -0.55 8.37 8.10 2rl0H1 LEU 646 HA -0.01 0.19 0.97 -0.75 4.35 4.74 2rl0H1 LEU 646 HB2 -0.01 -0.01 -0.08 -0.04 1.64 1.50 2rl0H1 LEU 646 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.64 2rl0H1 LEU 646 HG -0.05 -0.01 -0.39 -0.04 1.64 1.15 2rl0H1 LEU 646 HD13 -0.01 0.00 -0.00 -0.04 0.93 0.88 2rl0H1 LEU 646 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 2rl0H1 VAL 647 H -0.02 0.25 0.13 -0.55 8.24 8.06 2rl0H1 VAL 647 HA -0.17 0.19 0.92 -0.75 4.13 4.31 2rl0H1 VAL 647 HB -0.29 0.05 0.04 -0.04 2.12 1.87 2rl0H1 VAL 647 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2rl0H1 VAL 647 HG23 0.16 -0.00 -0.01 -0.04 0.95 1.05 2rl0H1 GLU 648 H -0.36 0.25 0.15 -0.55 8.60 8.09 2rl0H1 GLU 648 HA -0.10 0.16 0.76 -0.75 4.29 4.36 2rl0H1 GLU 648 HB2 -0.12 -0.00 0.02 -0.04 2.09 1.95 2rl0H1 GLU 648 HB3 -0.05 0.04 0.08 -0.04 1.99 2.01 2rl0H1 GLU 648 HG2 -0.04 0.18 -0.17 -0.04 2.34 2.27 2rl0H1 GLU 648 HG3 -0.07 -0.06 -0.37 -0.04 2.34 1.79 2rl0H1 PHE 649 H 0.12 0.31 0.21 -0.55 8.34 8.42 2rl0H1 PHE 649 HA 0.00 0.17 0.77 -0.75 4.62 4.80 2rl0H1 PHE 649 HB2 0.00 -0.00 -0.05 -0.04 3.15 3.06 2rl0H1 PHE 649 HB3 0.00 -0.01 0.02 -0.04 3.06 3.03 2rl0H1 PHE 649 HD2 0.00 -0.00 -0.08 -0.04 7.28 7.16 2rl0H1 PHE 649 HE2 0.00 0.02 -0.11 -0.04 7.38 7.25 2rl0H1 PHE 649 HZ 0.00 -0.00 -0.08 -0.04 7.32 7.20 2rl0H1 ASP 650 H 0.13 0.24 0.04 -0.55 8.40 8.27 2rl0H1 ASP 650 HA 0.07 0.11 0.79 -0.75 4.63 4.84 2rl0H1 ASP 650 HB2 0.04 0.07 -0.34 -0.04 2.71 2.44 2rl0H1 ASP 650 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 2rl0H1 GLU 651 H 0.04 0.25 0.16 -0.55 8.60 8.51 2rl0H1 GLU 651 HA 0.03 0.16 0.76 -0.75 4.29 4.49 2rl0H1 GLU 651 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 2rl0H1 GLU 651 HB3 0.04 0.04 -0.09 -0.04 1.99 1.94 2rl0H1 GLU 651 HG2 0.03 -0.06 -0.14 -0.04 2.34 2.14 2rl0H1 GLU 651 HG3 0.02 -0.03 -0.08 -0.04 2.34 2.21 2rl0H1 GLU 652 H 0.01 0.14 0.19 -0.55 8.60 8.40 2rl0H1 GLU 652 HA 0.01 0.17 0.88 -0.75 4.29 4.60 2rl0H1 GLU 652 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2rl0H1 GLU 652 HB3 0.01 0.05 0.06 -0.04 1.99 2.06 2rl0H1 GLU 652 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 2rl0H1 GLU 652 HG3 0.01 -0.05 -0.08 -0.04 2.34 2.17 2rl0H1 SER 653 H 0.00 0.24 0.21 -0.55 8.46 8.36 2rl0H1 SER 653 HA 0.00 0.16 0.73 -0.75 4.49 4.62 2rl0H1 SER 653 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2rl0H1 SER 653 HB3 -0.00 0.04 -0.23 -0.04 3.93 3.70 2rl0H1 THR 654 H -0.00 0.29 0.20 -0.55 8.28 8.22 2rl0H1 THR 654 HA 0.00 0.16 0.75 -0.75 4.39 4.54 2rl0H1 THR 654 HB 0.00 -0.05 0.11 -0.04 4.32 4.34 2rl0H1 THR 654 HG23 0.00 0.01 -0.23 -0.04 1.22 0.97 2rl0H1 LYS 655 H -0.00 0.13 0.06 -0.55 8.42 8.06 2rl0H1 LYS 655 HA -0.00 0.06 0.07 -0.75 4.32 3.70