============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 7 1.040 5.106 -1.799 -1.474 -99.200 -91.000 TRP6 7 1.020 3.115 -2.423 -2.579 -99.200 -91.000 TYR 25 0.840 3.365 0.679 3.304 -99.200 -91.000 PHE 29 1.000 7.376 6.401 9.273 -99.200 -91.000 HIS 32 0.900 -2.176 4.890 9.360 -99.200 -91.000 TRP 35 1.040 -5.193 3.612 4.239 -99.200 -91.000 TRP6 35 1.020 -5.534 1.461 3.329 -99.200 -91.000 HIS 38 0.900 -1.207 -1.330 -0.348 -99.200 -91.000 HIS 39 0.900 -7.228 4.437 -0.427 -99.200 -91.000 HIS 40 0.900 -6.453 4.839 -4.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oddA1 ASP 658 H -0.00 0.14 0.01 -0.55 8.40 8.00 2oddA1 ASP 658 HA -0.00 -0.07 0.17 -0.75 4.63 3.98 2oddA1 ASP 658 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 2oddA1 ASP 658 HB3 0.00 -0.01 0.13 -0.04 2.70 2.77 2oddA1 SER 659 H -0.00 0.18 0.07 -0.55 8.46 8.16 2oddA1 SER 659 HA -0.00 0.18 0.98 -0.75 4.49 4.89 2oddA1 SER 659 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 2oddA1 SER 659 HB3 -0.01 0.07 0.02 -0.04 3.93 3.96 2oddA1 SER 660 H 0.00 0.25 0.13 -0.55 8.46 8.30 2oddA1 SER 660 HA 0.01 0.17 0.63 -0.75 4.49 4.55 2oddA1 SER 660 HB2 0.01 -0.01 -0.17 -0.04 3.95 3.74 2oddA1 SER 660 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 2oddA1 GLU 661 H 0.03 0.11 0.06 -0.55 8.60 8.26 2oddA1 GLU 661 HA 0.03 -0.03 0.40 -0.75 4.29 3.94 2oddA1 GLU 661 HB2 0.01 0.07 -0.38 -0.04 2.09 1.75 2oddA1 GLU 661 HB3 0.01 -0.02 0.19 -0.04 1.99 2.12 2oddA1 GLU 661 HG2 0.01 0.09 0.10 -0.04 2.34 2.50 2oddA1 GLU 661 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2oddA1 SER 662 H 0.05 0.15 -0.01 -0.55 8.46 8.12 2oddA1 SER 662 HA 0.03 -0.02 0.17 -0.75 4.49 3.91 2oddA1 SER 662 HB2 0.00 -0.00 -0.33 -0.04 3.95 3.58 2oddA1 SER 662 HB3 0.01 0.33 -0.05 -0.04 3.93 4.17 2oddA1 CYS 663 H 0.03 0.04 -0.34 -0.55 8.50 7.68 2oddA1 CYS 663 HA -0.01 0.09 0.27 -0.75 4.58 4.18 2oddA1 CYS 663 HB2 0.03 0.39 0.04 -0.04 2.97 3.38 2oddA1 CYS 663 HB3 0.05 -0.28 0.18 -0.04 2.97 2.88 2oddA1 TRP 664 H -0.06 0.47 0.30 -0.55 7.97 8.14 2oddA1 TRP 664 HA -0.13 0.18 0.35 -0.75 4.62 4.27 2oddA1 TRP 664 HB2 -0.80 -0.04 0.18 -0.04 3.23 2.53 2oddA1 TRP 664 HB3 -0.16 0.05 0.09 -0.04 3.23 3.17 2oddA1 TRP 664 HD1 -0.27 0.13 0.14 -0.04 7.22 7.18 2oddA1 TRP 664 HE1 -0.13 0.10 0.06 -0.04 10.20 10.18 2oddA1 TRP 664 HE3 -0.05 0.01 0.03 -0.04 7.59 7.53 2oddA1 TRP 664 HZ2 -0.03 0.23 -0.07 -0.04 7.44 7.53 2oddA1 TRP 664 HZ3 0.28 0.03 -0.01 -0.04 7.13 7.39 2oddA1 TRP 664 HH2 0.09 0.03 -0.13 -0.04 7.19 7.14 2oddA1 ASN 665 H 0.16 -0.19 -0.33 -0.55 8.53 7.62 2oddA1 ASN 665 HA 0.19 0.28 0.76 -0.75 4.76 5.24 2oddA1 ASN 665 HB2 0.33 0.08 0.09 -0.04 2.88 3.35 2oddA1 ASN 665 HB3 0.29 -0.26 0.18 -0.04 2.79 2.95 2oddA1 ASN 665 HD21 0.04 -0.25 0.10 -0.04 7.03 6.87 2oddA1 ASN 665 HD22 0.19 0.08 -0.06 -0.04 7.74 7.91 2oddA1 CYS 666 H 0.11 -0.16 0.05 -0.55 8.50 7.95 2oddA1 CYS 666 HA 0.10 0.14 0.39 -0.75 4.58 4.46 2oddA1 CYS 666 HB2 0.07 -0.22 0.23 -0.04 2.97 3.00 2oddA1 CYS 666 HB3 0.08 0.11 0.04 -0.04 2.97 3.16 2oddA1 GLY 667 H 0.05 -0.11 -0.03 -0.55 8.43 7.80 2oddA1 GLY 667 HA2 0.01 0.14 0.15 -0.51 4.01 3.80 2oddA1 GLY 667 HA3 0.02 0.27 0.78 -0.51 4.01 4.58 2oddA1 ARG 668 H 0.03 -0.24 0.05 -0.55 8.46 7.75 2oddA1 ARG 668 HA 0.02 0.33 0.92 -0.75 4.34 4.85 2oddA1 ARG 668 HB2 0.03 0.10 -0.16 -0.04 1.90 1.83 2oddA1 ARG 668 HB3 0.04 -0.20 0.15 -0.04 1.80 1.75 2oddA1 ARG 668 HG2 0.02 -0.00 -0.17 -0.04 1.67 1.47 2oddA1 ARG 668 HG3 0.02 0.08 0.02 -0.04 1.67 1.75 2oddA1 ARG 668 HD2 0.02 0.05 -0.02 -0.04 3.22 3.23 2oddA1 ARG 668 HD3 0.03 -0.06 -0.01 -0.04 3.22 3.14 2oddA1 LYS 669 H 0.03 0.14 0.23 -0.55 8.42 8.27 2oddA1 LYS 669 HA 0.02 0.31 0.61 -0.75 4.32 4.51 2oddA1 LYS 669 HB2 0.02 -0.05 -0.04 -0.04 1.87 1.76 2oddA1 LYS 669 HB3 0.01 0.02 -0.08 -0.04 1.79 1.70 2oddA1 LYS 669 HG2 0.01 0.19 -0.36 -0.04 1.46 1.26 2oddA1 LYS 669 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.34 2oddA1 LYS 669 HD2 0.01 -0.06 0.01 -0.04 1.69 1.62 2oddA1 LYS 669 HD3 0.01 -0.13 0.02 -0.04 1.68 1.55 2oddA1 LYS 669 HE2 0.01 0.41 0.25 -0.04 2.99 3.61 2oddA1 LYS 669 HE3 0.01 0.04 0.12 -0.04 2.99 3.12 2oddA1 ALA 670 H 0.01 0.38 -0.05 -0.55 8.40 8.20 2oddA1 ALA 670 HA -0.00 0.07 0.67 -0.75 4.34 4.32 2oddA1 ALA 670 HB3 -0.03 -0.04 -0.50 -0.04 1.41 0.81 2oddA1 SER 671 H -0.02 0.08 0.10 -0.55 8.46 8.07 2oddA1 SER 671 HA -0.01 0.25 0.89 -0.75 4.49 4.87 2oddA1 SER 671 HB2 -0.01 0.05 0.10 -0.04 3.95 4.04 2oddA1 SER 671 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 2oddA1 GLU 672 H -0.04 0.08 0.18 -0.55 8.60 8.28 2oddA1 GLU 672 HA -0.04 0.26 0.95 -0.75 4.29 4.70 2oddA1 GLU 672 HB2 -0.03 -0.11 0.02 -0.04 2.09 1.92 2oddA1 GLU 672 HB3 -0.05 0.01 0.08 -0.04 1.99 1.98 2oddA1 GLU 672 HG2 -0.03 -0.17 0.10 -0.04 2.34 2.20 2oddA1 GLU 672 HG3 -0.05 -0.16 -0.23 -0.04 2.34 1.86 2oddA1 THR 673 H -0.06 0.24 0.15 -0.55 8.28 8.07 2oddA1 THR 673 HA -0.15 0.24 0.99 -0.75 4.39 4.71 2oddA1 THR 673 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 2oddA1 THR 673 HG23 -0.07 0.02 -0.22 -0.04 1.22 0.90 2oddA1 CYS 674 H -0.20 0.73 0.02 -0.55 8.50 8.50 2oddA1 CYS 674 HA -0.07 0.07 0.48 -0.75 4.58 4.31 2oddA1 CYS 674 HB2 -0.10 0.06 0.04 -0.04 2.97 2.92 2oddA1 CYS 674 HB3 -0.11 -0.15 0.27 -0.04 2.97 2.94 2oddA1 SER 675 H -0.06 0.25 0.28 -0.55 8.46 8.39 2oddA1 SER 675 HA -0.03 0.14 0.37 -0.75 4.49 4.22 2oddA1 SER 675 HB2 -0.03 0.07 0.13 -0.04 3.95 4.08 2oddA1 SER 675 HB3 -0.04 0.05 0.15 -0.04 3.93 4.05 2oddA1 GLY 676 H -0.01 -0.11 -0.51 -0.55 8.43 7.26 2oddA1 GLY 676 HA2 0.01 0.21 0.52 -0.51 4.01 4.24 2oddA1 GLY 676 HA3 0.03 -0.00 0.28 -0.51 4.01 3.80 2oddA1 CYS 677 H 0.05 -0.05 0.02 -0.55 8.50 7.98 2oddA1 CYS 677 HA 0.04 0.34 0.89 -0.75 4.58 5.09 2oddA1 CYS 677 HB2 0.08 0.14 0.11 -0.04 2.97 3.26 2oddA1 CYS 677 HB3 0.06 -0.19 0.11 -0.04 2.97 2.91 2oddA1 ASN 678 H 0.01 0.28 0.03 -0.55 8.53 8.30 2oddA1 ASN 678 HA -0.02 0.07 0.23 -0.75 4.76 4.29 2oddA1 ASN 678 HB2 0.02 0.10 -0.53 -0.04 2.88 2.42 2oddA1 ASN 678 HB3 0.01 0.00 0.19 -0.04 2.79 2.96 2oddA1 ASN 678 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.01 2oddA1 ASN 678 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2oddA1 THR 679 H -0.01 -0.24 -0.31 -0.55 8.28 7.17 2oddA1 THR 679 HA 0.06 0.28 0.91 -0.75 4.39 4.89 2oddA1 THR 679 HB 0.15 -0.14 -0.03 -0.04 4.32 4.26 2oddA1 THR 679 HG23 0.39 -0.00 -0.04 -0.04 1.22 1.52 2oddA1 ALA 680 H -0.25 -0.15 0.14 -0.55 8.40 7.60 2oddA1 ALA 680 HA -2.81 0.19 0.54 -0.75 4.34 1.51 2oddA1 ALA 680 HB3 -1.20 -0.00 0.08 -0.04 1.41 0.25 2oddA1 ARG 681 H -2.32 0.21 0.24 -0.55 8.46 6.04 2oddA1 ARG 681 HA -0.36 0.26 0.94 -0.75 4.34 4.43 2oddA1 ARG 681 HB2 -0.07 0.06 0.08 -0.04 1.90 1.93 2oddA1 ARG 681 HB3 -0.12 -0.05 -0.05 -0.04 1.80 1.54 2oddA1 ARG 681 HG2 -0.19 0.10 -0.67 -0.04 1.67 0.87 2oddA1 ARG 681 HG3 0.08 0.01 -0.10 -0.04 1.67 1.62 2oddA1 ARG 681 HD2 -0.09 0.25 -0.10 -0.04 3.22 3.25 2oddA1 ARG 681 HD3 -0.05 0.03 -0.15 -0.04 3.22 3.00 2oddA1 TYR 682 H -0.13 0.68 0.10 -0.55 8.29 8.40 2oddA1 TYR 682 HA -0.11 -0.01 0.74 -0.75 4.56 4.42 2oddA1 TYR 682 HB2 -0.21 0.06 -0.17 -0.04 3.06 2.71 2oddA1 TYR 682 HB3 -0.22 -0.09 0.02 -0.04 2.98 2.64 2oddA1 TYR 682 HD2 -0.21 -0.12 -0.24 -0.04 7.15 6.54 2oddA1 TYR 682 HE2 -0.24 0.03 -0.10 -0.04 6.85 6.50 2oddA1 CYS 683 H -0.01 0.13 0.27 -0.55 8.50 8.34 2oddA1 CYS 683 HA -0.02 -0.02 0.91 -0.75 4.58 4.69 2oddA1 CYS 683 HB2 0.01 0.11 0.18 -0.04 2.97 3.22 2oddA1 CYS 683 HB3 0.00 0.18 0.35 -0.04 2.97 3.46 2oddA1 GLY 684 H -0.24 -0.02 0.10 -0.55 8.43 7.73 2oddA1 GLY 684 HA2 -0.10 0.29 0.73 -0.51 4.01 4.43 2oddA1 GLY 684 HA3 -0.33 0.09 0.33 -0.51 4.01 3.59 2oddA1 SER 685 H -0.07 0.32 0.14 -0.55 8.46 8.30 2oddA1 SER 685 HA -0.28 0.07 0.35 -0.75 4.49 3.88 2oddA1 SER 685 HB2 -0.24 0.09 0.03 -0.04 3.95 3.79 2oddA1 SER 685 HB3 -0.13 0.08 0.13 -0.04 3.93 3.97 2oddA1 PHE 686 H 0.10 0.09 -0.32 -0.55 8.34 7.65 2oddA1 PHE 686 HA -0.05 0.16 0.45 -0.75 4.62 4.43 2oddA1 PHE 686 HB2 0.01 0.09 0.03 -0.04 3.15 3.24 2oddA1 PHE 686 HB3 -0.02 0.07 0.07 -0.04 3.06 3.13 2oddA1 PHE 686 HD2 0.00 0.02 -0.09 -0.04 7.28 7.17 2oddA1 PHE 686 HE2 0.02 0.07 -0.01 -0.04 7.38 7.41 2oddA1 PHE 686 HZ 0.02 0.06 -0.01 -0.04 7.32 7.35 2oddA1 CYS 687 H -1.07 0.18 -0.22 -0.55 8.50 6.84 2oddA1 CYS 687 HA -0.14 0.14 0.47 -0.75 4.58 4.29 2oddA1 CYS 687 HB2 -0.18 -0.01 0.23 -0.04 2.97 2.97 2oddA1 CYS 687 HB3 0.08 -0.10 0.18 -0.04 2.97 3.09 2oddA1 GLN 688 H -0.55 0.37 -0.12 -0.55 8.47 7.62 2oddA1 GLN 688 HA -2.65 0.03 0.34 -0.75 4.36 1.32 2oddA1 GLN 688 HB2 -0.63 0.00 -0.03 -0.04 2.15 1.46 2oddA1 GLN 688 HB3 -0.63 -0.07 -0.02 -0.04 2.02 1.26 2oddA1 GLN 688 HG2 -0.46 0.06 0.15 -0.04 2.40 2.11 2oddA1 GLN 688 HG3 -0.44 0.10 -0.11 -0.04 2.39 1.90 2oddA1 GLN 688 HE21 -0.27 0.03 -0.02 -0.04 6.97 6.67 2oddA1 GLN 688 HE22 -0.36 -0.05 0.03 -0.04 7.69 7.26 2oddA1 HIS 689 H -0.22 0.36 -0.24 -0.55 8.41 7.76 2oddA1 HIS 689 HA 0.00 0.07 0.46 -0.75 4.63 4.41 2oddA1 HIS 689 HB2 -0.03 0.05 0.17 -0.04 3.26 3.41 2oddA1 HIS 689 HB3 0.05 0.04 -0.02 -0.04 3.20 3.22 2oddA1 HIS 689 HD2 -0.40 -0.05 -0.11 -0.04 6.97 6.37 2oddA1 HIS 689 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.63 2oddA1 LYS 690 H 0.06 0.45 -0.18 -0.55 8.42 8.19 2oddA1 LYS 690 HA 0.14 0.07 0.42 -0.75 4.32 4.20 2oddA1 LYS 690 HB2 0.14 0.18 0.21 -0.04 1.87 2.36 2oddA1 LYS 690 HB3 0.13 -0.04 0.15 -0.04 1.79 1.99 2oddA1 LYS 690 HG2 0.14 -0.00 0.05 -0.04 1.46 1.60 2oddA1 LYS 690 HG3 0.15 -0.03 -0.01 -0.04 1.46 1.53 2oddA1 LYS 690 HD2 0.12 -0.00 0.08 -0.04 1.69 1.84 2oddA1 LYS 690 HD3 0.10 0.02 -0.01 -0.04 1.68 1.75 2oddA1 LYS 690 HE2 0.15 -0.07 -0.20 -0.04 2.99 2.83 2oddA1 LYS 690 HE3 0.13 -0.04 -0.50 -0.04 2.99 2.54 2oddA1 ASP 691 H 0.12 0.44 -0.09 -0.55 8.40 8.32 2oddA1 ASP 691 HA 0.18 0.17 0.61 -0.75 4.63 4.84 2oddA1 ASP 691 HB2 0.49 0.04 0.05 -0.04 2.71 3.25 2oddA1 ASP 691 HB3 0.42 -0.08 0.04 -0.04 2.70 3.04 2oddA1 TRP 692 H 0.29 0.18 -0.69 -0.55 7.97 7.21 2oddA1 TRP 692 HA 0.13 -0.08 0.36 -0.75 4.62 4.27 2oddA1 TRP 692 HB2 0.04 0.08 0.25 -0.04 3.23 3.56 2oddA1 TRP 692 HB3 0.03 0.24 0.16 -0.04 3.23 3.62 2oddA1 TRP 692 HD1 -0.10 0.03 -0.04 -0.04 7.22 7.08 2oddA1 TRP 692 HE1 -0.09 0.03 -0.05 -0.04 10.20 10.05 2oddA1 TRP 692 HE3 0.19 -0.05 0.03 -0.04 7.59 7.72 2oddA1 TRP 692 HZ2 -0.04 0.06 -0.04 -0.04 7.44 7.38 2oddA1 TRP 692 HZ3 0.04 -0.06 -0.11 -0.04 7.13 6.96 2oddA1 TRP 692 HH2 0.01 0.07 -0.05 -0.04 7.19 7.18 2oddA1 GLU 693 H 0.12 0.30 -0.33 -0.55 8.60 8.15 2oddA1 GLU 693 HA -0.14 0.05 0.34 -0.75 4.29 3.79 2oddA1 GLU 693 HB2 0.01 0.01 0.08 -0.04 2.09 2.14 2oddA1 GLU 693 HB3 0.04 0.08 0.11 -0.04 1.99 2.18 2oddA1 GLU 693 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.17 2oddA1 GLU 693 HG3 0.00 0.01 -0.31 -0.04 2.34 2.00 2oddA1 LYS 694 H -0.06 0.23 -0.24 -0.55 8.42 7.79 2oddA1 LYS 694 HA -0.03 0.15 0.68 -0.75 4.32 4.36 2oddA1 LYS 694 HB2 0.11 0.03 0.18 -0.04 1.87 2.14 2oddA1 LYS 694 HB3 0.11 -0.01 0.01 -0.04 1.79 1.86 2oddA1 LYS 694 HG2 0.08 0.02 0.02 -0.04 1.46 1.53 2oddA1 LYS 694 HG3 0.05 -0.05 -0.04 -0.04 1.46 1.38 2oddA1 LYS 694 HD2 0.08 0.01 0.03 -0.04 1.69 1.77 2oddA1 LYS 694 HD3 0.05 0.01 0.01 -0.04 1.68 1.72 2oddA1 LYS 694 HE2 0.11 -0.03 0.10 -0.04 2.99 3.13 2oddA1 LYS 694 HE3 0.09 0.02 0.03 -0.04 2.99 3.09 2oddA1 HIS 695 H 0.15 0.82 0.15 -0.55 8.41 8.99 2oddA1 HIS 695 HA 0.19 0.03 0.42 -0.75 4.63 4.52 2oddA1 HIS 695 HB2 0.39 -0.00 0.03 -0.04 3.26 3.64 2oddA1 HIS 695 HB3 0.40 0.04 -0.02 -0.04 3.20 3.58 2oddA1 HIS 695 HD2 0.43 0.05 -0.08 -0.04 6.97 7.33 2oddA1 HIS 695 HE1 -0.11 0.00 0.02 -0.04 7.75 7.61 2oddA1 HIS 696 H -0.55 0.75 -0.12 -0.55 8.41 7.94 2oddA1 HIS 696 HA -0.54 -0.09 0.32 -0.75 4.63 3.57 2oddA1 HIS 696 HB2 -1.42 -0.03 0.02 -0.04 3.26 1.79 2oddA1 HIS 696 HB3 -3.64 -0.02 0.09 -0.04 3.20 -0.42 2oddA1 HIS 696 HD2 -0.51 0.01 -0.67 -0.04 6.97 5.76 2oddA1 HIS 696 HE1 -0.40 -0.13 0.09 -0.04 7.75 7.27 2oddA1 HIS 697 H -0.82 0.30 -0.57 -0.55 8.41 6.77 2oddA1 HIS 697 HA 0.01 0.04 0.34 -0.75 4.63 4.26 2oddA1 HIS 697 HB2 -0.11 0.05 0.05 -0.04 3.26 3.21 2oddA1 HIS 697 HB3 -0.06 -0.06 0.07 -0.04 3.20 3.10 2oddA1 HIS 697 HD2 0.05 -0.04 0.01 -0.04 6.97 6.95 2oddA1 HIS 697 HE1 -0.19 -0.14 0.01 -0.04 7.75 7.39 2oddA1 ILE 698 H -0.07 0.30 -0.29 -0.55 8.25 7.65 2oddA1 ILE 698 HA 0.04 0.07 0.73 -0.75 4.18 4.27 2oddA1 ILE 698 HB 0.04 -0.08 0.13 -0.04 1.89 1.94 2oddA1 ILE 698 HG12 0.10 -0.00 -0.03 -0.04 1.49 1.52 2oddA1 ILE 698 HG13 0.09 0.10 0.09 -0.04 1.21 1.45 2oddA1 ILE 698 HG23 0.12 -0.03 -0.00 -0.04 0.93 0.98 2oddA1 ILE 698 HD13 0.30 -0.03 0.01 -0.04 0.88 1.12 2oddA1 CYS 699 H -0.31 0.50 0.15 -0.55 8.50 8.29 2oddA1 CYS 699 HA -0.05 -0.15 0.33 -0.75 4.58 3.96 2oddA1 CYS 699 HB2 -0.38 -0.01 -0.00 -0.04 2.97 2.54 2oddA1 CYS 699 HB3 0.14 0.16 -0.07 -0.04 2.97 3.15 2oddA1 GLY 700 H 0.05 -0.03 0.05 -0.55 8.43 7.96 2oddA1 GLY 700 HA2 0.05 0.00 0.31 -0.51 4.01 3.86 2oddA1 GLY 700 HA3 0.05 0.12 0.41 -0.51 4.01 4.08 2oddA1 GLN 701 H 0.04 -0.08 -0.38 -0.55 8.47 7.50 2oddA1 GLN 701 HA 0.04 -0.06 0.35 -0.75 4.36 3.93 2oddA1 GLN 701 HB2 0.03 0.17 0.08 -0.04 2.15 2.39 2oddA1 GLN 701 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 2oddA1 GLN 701 HG2 0.04 -0.14 -0.15 -0.04 2.40 2.11 2oddA1 GLN 701 HG3 0.03 0.01 -0.07 -0.04 2.39 2.31 2oddA1 GLN 701 HE21 0.05 -0.00 0.02 -0.04 6.97 6.99 2oddA1 GLN 701 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 2oddA1 THR 702 H 0.03 0.22 0.09 -0.55 8.28 8.08 2oddA1 THR 702 HA 0.03 0.07 0.35 -0.75 4.39 4.09 2oddA1 THR 702 HB 0.02 0.15 0.05 -0.04 4.32 4.49 2oddA1 THR 702 HG23 0.02 -0.01 0.09 -0.04 1.22 1.28 2oddA1 LEU 703 H 0.02 0.03 0.12 -0.55 8.37 7.99 2oddA1 LEU 703 HA 0.02 0.09 0.49 -0.75 4.35 4.19 2oddA1 LEU 703 HB2 0.01 -0.06 0.17 -0.04 1.64 1.73 2oddA1 LEU 703 HB3 0.01 -0.04 0.22 -0.04 1.64 1.79 2oddA1 LEU 703 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2oddA1 LEU 703 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 2oddA1 LEU 703 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2oddA1 GLN 704 H 0.02 0.28 0.27 -0.55 8.47 8.50 2oddA1 GLN 704 HA 0.02 0.03 0.59 -0.75 4.36 4.24 2oddA1 GLN 704 HB2 0.03 0.45 0.19 -0.04 2.15 2.77 2oddA1 GLN 704 HB3 0.03 -0.06 0.10 -0.04 2.02 2.04 2oddA1 GLN 704 HG2 0.02 -0.00 0.07 -0.04 2.40 2.45 2oddA1 GLN 704 HG3 0.02 -0.18 0.18 -0.04 2.39 2.37 2oddA1 GLN 704 HE21 0.03 -0.06 0.11 -0.04 6.97 7.01 2oddA1 GLN 704 HE22 0.03 -0.13 0.03 -0.04 7.69 7.58 2oddA1 ALA 705 H 0.01 0.06 0.15 -0.55 8.40 8.08 2oddA1 ALA 705 HA 0.01 0.15 0.52 -0.75 4.34 4.27 2oddA1 ALA 705 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 2oddA1 GLN 706 H 0.01 0.15 0.01 -0.55 8.47 8.09 2oddA1 GLN 706 HA 0.01 0.14 0.71 -0.75 4.36 4.46 2oddA1 GLN 706 HB2 0.01 0.13 -0.20 -0.04 2.15 2.05 2oddA1 GLN 706 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 2oddA1 GLN 706 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.31 2oddA1 GLN 706 HG3 0.01 -0.02 -0.08 -0.04 2.39 2.27 2oddA1 GLN 706 HE21 0.02 0.16 0.05 -0.04 6.97 7.16 2oddA1 GLN 706 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2oddA1 GLN 707 H 0.01 0.19 -0.05 -0.55 8.47 8.07 2oddA1 GLN 707 HA 0.01 0.05 0.18 -0.75 4.36 3.85 2oddA1 GLN 707 HB2 0.00 -0.03 -0.39 -0.04 2.15 1.69 2oddA1 GLN 707 HB3 0.00 0.10 0.16 -0.04 2.02 2.24 2oddA1 GLN 707 HG2 0.00 0.01 0.04 -0.04 2.40 2.41 2oddA1 GLN 707 HG3 0.00 -0.01 0.03 -0.04 2.39 2.36 2oddA1 GLN 707 HE21 0.00 0.03 0.00 -0.04 6.97 6.96 2oddA1 GLN 707 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63