============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 5 1.040 2.408 10.228 0.332 -99.200 -91.000 TRP6 5 1.020 0.930 9.821 -1.509 -99.200 -91.000 TRP 9 1.040 0.347 4.570 3.245 -99.200 -91.000 TRP6 9 1.020 -0.382 3.506 1.225 -99.200 -91.000 TRP 11 1.040 -7.609 4.134 2.876 -99.200 -91.000 TRP6 11 1.020 -9.604 4.119 1.552 -99.200 -91.000 PHE 12 1.000 -5.377 0.273 1.001 -99.200 -91.000 TRP 17 1.040 -4.725 -7.729 3.579 -99.200 -91.000 TRP6 17 1.020 -5.882 -9.071 1.995 -99.200 -91.000 TRP 19 1.040 -3.369 -10.470 9.560 -99.200 -91.000 TRP6 19 1.020 -4.577 -12.288 8.574 -99.200 -91.000 TYR 20 0.840 -2.116 -11.847 2.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pv6A12 GLU 662 HA 0.07 -0.00 0.21 -0.75 4.29 3.81 2pv6A12 GLU 662 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 2pv6A12 GLU 662 HB3 0.07 -0.14 0.03 -0.04 1.99 1.91 2pv6A12 GLU 662 HG2 0.10 -0.02 -0.22 -0.04 2.34 2.15 2pv6A12 GLU 662 HG3 0.09 0.01 -0.02 -0.04 2.34 2.38 2pv6A12 LEU 663 H 0.09 0.14 0.05 -0.55 8.37 8.10 2pv6A12 LEU 663 HA 0.10 -0.03 0.44 -0.75 4.35 4.12 2pv6A12 LEU 663 HB2 0.20 0.10 -0.52 -0.04 1.64 1.38 2pv6A12 LEU 663 HB3 0.37 -0.10 0.23 -0.04 1.64 2.10 2pv6A12 LEU 663 HG 0.10 -0.00 0.11 -0.04 1.64 1.81 2pv6A12 LEU 663 HD13 0.16 0.03 -0.01 -0.04 0.93 1.06 2pv6A12 LEU 663 HD23 0.12 -0.07 0.03 -0.04 0.89 0.94 2pv6A12 ASP 664 H 0.08 0.18 0.12 -0.55 8.40 8.24 2pv6A12 ASP 664 HA 0.13 0.16 0.53 -0.75 4.63 4.69 2pv6A12 ASP 664 HB2 0.04 -0.00 0.11 -0.04 2.71 2.82 2pv6A12 ASP 664 HB3 0.05 0.04 0.12 -0.04 2.70 2.87 2pv6A12 LYS 665 H 0.08 0.07 -0.46 -0.55 8.42 7.56 2pv6A12 LYS 665 HA -0.13 0.14 0.50 -0.75 4.32 4.09 2pv6A12 LYS 665 HB2 -0.09 -0.03 0.09 -0.04 1.87 1.80 2pv6A12 LYS 665 HB3 -0.38 0.04 0.04 -0.04 1.79 1.44 2pv6A12 LYS 665 HG2 -0.36 0.01 0.05 -0.04 1.46 1.12 2pv6A12 LYS 665 HG3 -0.19 0.02 0.03 -0.04 1.46 1.27 2pv6A12 LYS 665 HD2 -0.36 0.00 -0.01 -0.04 1.69 1.28 2pv6A12 LYS 665 HD3 -0.74 0.01 -0.06 -0.04 1.68 0.85 2pv6A12 LYS 665 HE2 -0.27 0.02 -0.01 -0.04 2.99 2.69 2pv6A12 LYS 665 HE3 -0.21 0.00 0.00 -0.04 2.99 2.74 2pv6A12 TRP 666 H 0.24 0.23 -0.06 -0.55 7.97 7.84 2pv6A12 TRP 666 HA -0.19 0.10 0.53 -0.75 4.62 4.30 2pv6A12 TRP 666 HB2 0.22 0.17 0.13 -0.04 3.23 3.70 2pv6A12 TRP 666 HB3 0.22 -0.00 0.07 -0.04 3.23 3.47 2pv6A12 TRP 666 HD1 0.07 0.09 0.08 -0.04 7.22 7.42 2pv6A12 TRP 666 HE1 0.03 0.02 0.00 -0.04 10.20 10.20 2pv6A12 TRP 666 HE3 -0.31 -0.05 0.05 -0.04 7.59 7.25 2pv6A12 TRP 666 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.41 2pv6A12 TRP 666 HZ3 -0.13 0.00 0.01 -0.04 7.13 6.97 2pv6A12 TRP 666 HH2 -0.03 0.01 -0.00 -0.04 7.19 7.13 2pv6A12 ALA 667 H 0.27 0.15 -0.34 -0.55 8.40 7.93 2pv6A12 ALA 667 HA 0.51 0.04 0.31 -0.75 4.34 4.45 2pv6A12 ALA 667 HB3 0.19 0.06 0.03 -0.04 1.41 1.65 2pv6A12 SER 668 H 0.01 0.21 -0.77 -0.55 8.46 7.37 2pv6A12 SER 668 HA 0.04 0.07 0.40 -0.75 4.49 4.24 2pv6A12 SER 668 HB2 -0.05 0.03 0.09 -0.04 3.95 3.97 2pv6A12 SER 668 HB3 -0.14 0.16 0.10 -0.04 3.93 4.02 2pv6A12 LEU 669 H -0.19 0.32 -0.18 -0.55 8.37 7.77 2pv6A12 LEU 669 HA -0.27 0.09 0.54 -0.75 4.35 3.95 2pv6A12 LEU 669 HB2 -0.45 0.04 0.21 -0.04 1.64 1.41 2pv6A12 LEU 669 HB3 -0.76 0.00 0.10 -0.04 1.64 0.95 2pv6A12 LEU 669 HG -0.61 0.01 0.04 -0.04 1.64 1.04 2pv6A12 LEU 669 HD13 -0.42 0.00 0.02 -0.04 0.93 0.49 2pv6A12 LEU 669 HD23 -1.14 -0.00 -0.05 -0.04 0.89 -0.35 2pv6A12 TRP 670 H -0.40 0.42 0.04 -0.55 7.97 7.48 2pv6A12 TRP 670 HA 0.49 -0.01 0.32 -0.75 4.62 4.66 2pv6A12 TRP 670 HB2 0.19 0.08 0.03 -0.04 3.23 3.48 2pv6A12 TRP 670 HB3 0.18 0.02 0.03 -0.04 3.23 3.42 2pv6A12 TRP 670 HD1 0.19 -0.06 -0.25 -0.04 7.22 7.06 2pv6A12 TRP 670 HE1 0.18 -0.02 -0.06 -0.04 10.20 10.25 2pv6A12 TRP 670 HE3 0.40 -0.01 0.03 -0.04 7.59 7.97 2pv6A12 TRP 670 HZ2 -0.04 0.01 0.01 -0.04 7.44 7.37 2pv6A12 TRP 670 HZ3 0.19 -0.01 -0.00 -0.04 7.13 7.27 2pv6A12 TRP 670 HH2 0.10 0.01 -0.00 -0.04 7.19 7.26 2pv6A12 ASN 671 H 0.32 0.20 -0.96 -0.55 8.53 7.54 2pv6A12 ASN 671 HA 0.24 0.00 0.28 -0.75 4.76 4.53 2pv6A12 ASN 671 HB2 0.17 0.23 0.05 -0.04 2.88 3.29 2pv6A12 ASN 671 HB3 0.16 -0.04 -0.02 -0.04 2.79 2.84 2pv6A12 ASN 671 HD21 0.25 -0.02 -0.01 -0.04 7.03 7.21 2pv6A12 ASN 671 HD22 0.16 -0.10 -0.02 -0.04 7.74 7.73 2pv6A12 TRP 672 H 0.43 0.47 -0.08 -0.55 7.97 8.25 2pv6A12 TRP 672 HA 0.01 0.00 0.45 -0.75 4.62 4.34 2pv6A12 TRP 672 HB2 -0.07 -0.06 0.14 -0.04 3.23 3.20 2pv6A12 TRP 672 HB3 -0.05 0.08 0.26 -0.04 3.23 3.48 2pv6A12 TRP 672 HD1 0.05 0.29 -0.10 -0.04 7.22 7.41 2pv6A12 TRP 672 HE1 -0.76 -0.05 -0.11 -0.04 10.20 9.24 2pv6A12 TRP 672 HE3 -0.12 0.01 0.02 -0.04 7.59 7.46 2pv6A12 TRP 672 HZ2 -0.48 -0.01 -0.03 -0.04 7.44 6.88 2pv6A12 TRP 672 HZ3 -0.13 -0.00 0.00 -0.04 7.13 6.96 2pv6A12 TRP 672 HH2 -0.19 -0.00 -0.01 -0.04 7.19 6.95 2pv6A12 PHE 673 H 0.62 0.34 -0.53 -0.55 8.34 8.22 2pv6A12 PHE 673 HA -0.54 0.02 0.55 -0.75 4.62 3.89 2pv6A12 PHE 673 HB2 0.62 0.01 0.10 -0.04 3.15 3.84 2pv6A12 PHE 673 HB3 0.32 -0.05 0.29 -0.04 3.06 3.58 2pv6A12 PHE 673 HD2 0.29 -0.09 0.00 -0.04 7.28 7.44 2pv6A12 PHE 673 HE2 0.15 0.01 -0.01 -0.04 7.38 7.49 2pv6A12 PHE 673 HZ 0.15 0.02 -0.01 -0.04 7.32 7.44 2pv6A12 ASN 674 H -0.10 0.60 -0.11 -0.55 8.53 8.38 2pv6A12 ASN 674 HA 0.11 0.11 0.36 -0.75 4.76 4.59 2pv6A12 ASN 674 HB2 -0.02 0.13 0.15 -0.04 2.88 3.10 2pv6A12 ASN 674 HB3 0.00 -0.05 -0.00 -0.04 2.79 2.70 2pv6A12 ASN 674 HD21 0.03 0.02 0.05 -0.04 7.03 7.09 2pv6A12 ASN 674 HD22 0.06 -0.03 0.04 -0.04 7.74 7.77 2pv6A12 ILE 675 H 0.03 0.08 -0.56 -0.55 8.25 7.24 2pv6A12 ILE 675 HA -0.21 0.07 0.39 -0.75 4.18 3.67 2pv6A12 ILE 675 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 2pv6A12 ILE 675 HG12 -0.49 0.03 0.02 -0.04 1.49 1.01 2pv6A12 ILE 675 HG13 -0.47 0.01 0.04 -0.04 1.21 0.75 2pv6A12 ILE 675 HG23 -1.28 0.01 -0.16 -0.04 0.93 -0.54 2pv6A12 ILE 675 HD13 -0.24 0.00 0.03 -0.04 0.88 0.63 2pv6A12 THR 676 H 0.02 0.33 -0.14 -0.55 8.28 7.94 2pv6A12 THR 676 HA 0.18 0.00 0.29 -0.75 4.39 4.10 2pv6A12 THR 676 HB -0.05 -0.01 0.05 -0.04 4.32 4.27 2pv6A12 THR 676 HG23 -0.22 0.00 0.09 -0.04 1.22 1.05 2pv6A12 ASN 677 H 0.13 0.28 -0.90 -0.55 8.53 7.49 2pv6A12 ASN 677 HA 0.13 0.01 0.39 -0.75 4.76 4.54 2pv6A12 ASN 677 HB2 0.15 0.12 0.18 -0.04 2.88 3.28 2pv6A12 ASN 677 HB3 0.24 -0.00 0.11 -0.04 2.79 3.10 2pv6A12 ASN 677 HD21 0.12 0.01 0.02 -0.04 7.03 7.14 2pv6A12 ASN 677 HD22 0.13 -0.03 0.02 -0.04 7.74 7.81 2pv6A12 TRP 678 H 0.25 0.45 0.06 -0.55 7.97 8.19 2pv6A12 TRP 678 HA -1.10 -0.02 0.38 -0.75 4.62 3.13 2pv6A12 TRP 678 HB2 -0.31 -0.06 0.12 -0.04 3.23 2.94 2pv6A12 TRP 678 HB3 -0.14 -0.03 0.27 -0.04 3.23 3.30 2pv6A12 TRP 678 HD1 -0.22 0.01 -0.13 -0.04 7.22 6.84 2pv6A12 TRP 678 HE1 -0.06 -0.04 -0.17 -0.04 10.20 9.89 2pv6A12 TRP 678 HE3 -0.14 0.00 -0.02 -0.04 7.59 7.39 2pv6A12 TRP 678 HZ2 -0.00 -0.01 -0.06 -0.04 7.44 7.33 2pv6A12 TRP 678 HZ3 -0.15 0.00 -0.03 -0.04 7.13 6.91 2pv6A12 TRP 678 HH2 -0.14 -0.00 -0.04 -0.04 7.19 6.97 2pv6A12 LEU 679 H 0.02 0.34 -0.79 -0.55 8.37 7.39 2pv6A12 LEU 679 HA -1.81 -0.04 0.29 -0.75 4.35 2.03 2pv6A12 LEU 679 HB2 -0.11 -0.07 0.18 -0.04 1.64 1.59 2pv6A12 LEU 679 HB3 -0.28 0.12 0.07 -0.04 1.64 1.50 2pv6A12 LEU 679 HG -0.63 -0.08 0.15 -0.04 1.64 1.05 2pv6A12 LEU 679 HD13 -0.20 -0.02 0.02 -0.04 0.93 0.69 2pv6A12 LEU 679 HD23 -0.18 -0.01 0.02 -0.04 0.89 0.68 2pv6A12 TRP 680 H -0.97 0.46 -0.77 -0.55 7.97 6.13 2pv6A12 TRP 680 HA -0.22 -0.03 0.39 -0.75 4.62 4.01 2pv6A12 TRP 680 HB2 -0.07 -0.06 0.08 -0.04 3.23 3.14 2pv6A12 TRP 680 HB3 -0.07 -0.00 0.13 -0.04 3.23 3.24 2pv6A12 TRP 680 HD1 0.02 -0.02 0.03 -0.04 7.22 7.21 2pv6A12 TRP 680 HE1 0.11 -0.09 -0.14 -0.04 10.20 10.04 2pv6A12 TRP 680 HE3 -0.02 0.04 -0.70 -0.04 7.59 6.86 2pv6A12 TRP 680 HZ2 0.15 -0.05 0.02 -0.04 7.44 7.52 2pv6A12 TRP 680 HZ3 0.06 -0.02 -0.01 -0.04 7.13 7.12 2pv6A12 TRP 680 HH2 0.09 -0.04 0.01 -0.04 7.19 7.21 2pv6A12 TYR 681 H -1.04 0.45 -0.44 -0.55 8.29 6.71 2pv6A12 TYR 681 HA 0.39 0.04 0.36 -0.75 4.56 4.60 2pv6A12 TYR 681 HB2 -0.15 -0.03 0.07 -0.04 3.06 2.91 2pv6A12 TYR 681 HB3 -0.49 -0.01 0.10 -0.04 2.98 2.54 2pv6A12 TYR 681 HD2 -0.98 0.10 -0.30 -0.04 7.15 5.93 2pv6A12 TYR 681 HE2 -2.08 -0.05 -0.15 -0.04 6.85 4.52 2pv6A12 ILE 682 H -0.66 0.44 -0.45 -0.55 8.25 7.03 2pv6A12 ILE 682 HA 0.01 0.03 0.51 -0.75 4.18 3.98 2pv6A12 ILE 682 HB -0.40 0.18 0.14 -0.04 1.89 1.77 2pv6A12 ILE 682 HG12 -0.08 -0.05 0.03 -0.04 1.49 1.35 2pv6A12 ILE 682 HG13 -0.00 -0.02 -0.05 -0.04 1.21 1.09 2pv6A12 ILE 682 HG23 -0.10 -0.03 -0.09 -0.04 0.93 0.67 2pv6A12 ILE 682 HD13 -0.60 -0.01 0.05 -0.04 0.88 0.28 2pv6A12 LYS 683 H -0.06 0.18 -0.22 -0.55 8.42 7.77 2pv6A12 LYS 683 HA -0.02 0.05 0.27 -0.75 4.32 3.87 2pv6A12 LYS 683 HB2 0.03 0.11 0.17 -0.04 1.87 2.13 2pv6A12 LYS 683 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 2pv6A12 LYS 683 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 2pv6A12 LYS 683 HG3 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2pv6A12 LYS 683 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2pv6A12 LYS 683 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2pv6A12 LYS 683 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2pv6A12 LYS 683 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95