============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 29 1.000 1.704 67.336 -6.745 -99.200 -91.000 TRP 36 1.040 -0.863 49.445 5.563 -99.200 -91.000 TRP6 36 1.020 -1.802 48.328 3.707 -99.200 -91.000 TYR 37 0.840 -7.697 54.115 8.800 -99.200 -91.000 TYR 59 0.840 3.511 50.108 14.303 -99.200 -91.000 PHE 67 1.000 -0.522 43.138 12.055 -99.200 -91.000 TYR 79 0.840 6.589 47.664 0.593 -99.200 -91.000 TYR 93 0.840 -5.486 43.652 7.878 -99.200 -91.000 TYR 94 0.840 -11.238 48.628 3.539 -99.200 -91.000 HIS 101 0.900 -2.426 70.941 -1.346 -99.200 -91.000 TYR 108 0.840 -6.337 61.544 -2.457 -99.200 -91.000 TRP 109 1.040 -10.950 55.845 2.741 -99.200 -91.000 TRP6 109 1.020 -10.138 54.708 4.664 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sjxA1 GLN 801 HA -0.06 -0.03 0.17 -0.75 4.36 3.69 1sjxA1 GLN 801 HB2 0.01 -0.01 -0.02 -0.04 2.15 2.09 1sjxA1 GLN 801 HB3 0.09 -0.04 0.10 -0.04 2.02 2.14 1sjxA1 GLN 801 HG2 0.10 -0.02 0.06 -0.04 2.40 2.50 1sjxA1 GLN 801 HG3 0.06 -0.00 0.03 -0.04 2.39 2.44 1sjxA1 GLN 801 HE21 0.05 0.04 0.03 -0.04 6.97 7.05 1sjxA1 GLN 801 HE22 0.08 -0.02 0.02 -0.04 7.69 7.73 1sjxA1 VAL 802 H -0.53 0.25 0.13 -0.55 8.24 7.54 1sjxA1 VAL 802 HA -0.32 0.21 0.85 -0.75 4.13 4.11 1sjxA1 VAL 802 HB -1.98 -0.05 -0.07 -0.04 2.12 -0.02 1sjxA1 VAL 802 HG13 -0.37 0.00 -0.25 -0.04 0.97 0.32 1sjxA1 VAL 802 HG23 -0.48 -0.04 -0.37 -0.04 0.95 0.03 1sjxA1 GLN 803 H -0.17 0.57 0.29 -0.55 8.47 8.62 1sjxA1 GLN 803 HA -0.06 0.19 0.89 -0.75 4.36 4.63 1sjxA1 GLN 803 HB2 -0.05 -0.05 -0.01 -0.04 2.15 2.01 1sjxA1 GLN 803 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 1sjxA1 GLN 803 HG2 -0.02 0.01 -0.07 -0.04 2.40 2.27 1sjxA1 GLN 803 HG3 -0.04 0.11 -0.26 -0.04 2.39 2.16 1sjxA1 GLN 803 HE21 -0.05 -0.04 -0.19 -0.04 6.97 6.65 1sjxA1 GLN 803 HE22 -0.04 0.00 -0.12 -0.04 7.69 7.49 1sjxA1 LEU 804 H -0.00 0.29 0.13 -0.55 8.37 8.24 1sjxA1 LEU 804 HA -0.07 0.31 0.84 -0.75 4.35 4.68 1sjxA1 LEU 804 HB2 0.01 0.07 -0.32 -0.04 1.64 1.35 1sjxA1 LEU 804 HB3 -0.04 -0.11 -0.23 -0.04 1.64 1.22 1sjxA1 LEU 804 HG -0.14 -0.02 -0.31 -0.04 1.64 1.12 1sjxA1 LEU 804 HD13 -0.13 0.02 -0.36 -0.04 0.93 0.42 1sjxA1 LEU 804 HD23 -0.07 -0.02 -0.56 -0.04 0.89 0.20 1sjxA1 GLN 805 H -0.03 0.58 0.20 -0.55 8.47 8.67 1sjxA1 GLN 805 HA 0.03 0.04 1.04 -0.75 4.36 4.72 1sjxA1 GLN 805 HB2 0.01 0.01 -0.13 -0.04 2.15 2.00 1sjxA1 GLN 805 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1sjxA1 GLN 805 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 1sjxA1 GLN 805 HG3 0.03 0.07 -0.15 -0.04 2.39 2.30 1sjxA1 GLN 805 HE21 0.04 -0.05 0.14 -0.04 6.97 7.06 1sjxA1 GLN 805 HE22 0.05 0.43 0.16 -0.04 7.69 8.29 1sjxA1 GLU 806 H 0.07 0.03 0.20 -0.55 8.60 8.36 1sjxA1 GLU 806 HA 0.17 0.38 0.94 -0.75 4.29 5.02 1sjxA1 GLU 806 HB2 0.13 -0.01 -0.00 -0.04 2.09 2.17 1sjxA1 GLU 806 HB3 0.27 0.07 0.05 -0.04 1.99 2.34 1sjxA1 GLU 806 HG2 0.38 0.08 -0.03 -0.04 2.34 2.73 1sjxA1 GLU 806 HG3 0.06 0.02 -0.00 -0.04 2.34 2.38 1sjxA1 SER 807 H 0.16 0.62 0.47 -0.55 8.46 9.17 1sjxA1 SER 807 HA 0.06 0.05 0.42 -0.75 4.49 4.26 1sjxA1 SER 807 HB2 0.04 -0.06 0.20 -0.04 3.95 4.08 1sjxA1 SER 807 HB3 0.05 0.15 0.04 -0.04 3.93 4.13 1sjxA1 GLY 808 H 0.02 0.18 0.20 -0.55 8.43 8.29 1sjxA1 GLY 808 HA2 -0.01 0.04 0.42 -0.51 4.01 3.95 1sjxA1 GLY 808 HA3 -0.01 0.23 0.90 -0.51 4.01 4.63 1sjxA1 GLY 809 H -0.01 -0.08 -0.17 -0.55 8.43 7.63 1sjxA1 GLY 809 HA2 -0.09 0.08 0.37 -0.51 4.01 3.86 1sjxA1 GLY 809 HA3 -0.03 0.03 0.23 -0.51 4.01 3.73 1sjxA1 GLY 810 H -0.04 0.39 0.40 -0.55 8.43 8.64 1sjxA1 GLY 810 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.74 1sjxA1 GLY 810 HA3 -0.03 0.16 0.80 -0.51 4.01 4.44 1sjxA1 LEU 811 H -0.02 0.19 0.18 -0.55 8.37 8.18 1sjxA1 LEU 811 HA -0.01 0.31 0.97 -0.75 4.35 4.87 1sjxA1 LEU 811 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.58 1sjxA1 LEU 811 HB3 -0.01 -0.02 0.15 -0.04 1.64 1.72 1sjxA1 LEU 811 HG -0.01 -0.01 -0.31 -0.04 1.64 1.27 1sjxA1 LEU 811 HD13 0.00 0.03 -0.08 -0.04 0.93 0.85 1sjxA1 LEU 811 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 1sjxA1 VAL 812 H -0.01 0.68 0.37 -0.55 8.24 8.72 1sjxA1 VAL 812 HA -0.02 0.10 0.80 -0.75 4.13 4.25 1sjxA1 VAL 812 HB -0.04 0.07 -0.24 -0.04 2.12 1.87 1sjxA1 VAL 812 HG13 -0.04 0.00 -0.25 -0.04 0.97 0.64 1sjxA1 VAL 812 HG23 -0.03 0.07 -0.08 -0.04 0.95 0.87 1sjxA1 GLN 813 H -0.01 0.14 0.13 -0.55 8.47 8.18 1sjxA1 GLN 813 HA -0.00 0.02 0.65 -0.75 4.36 4.27 1sjxA1 GLN 813 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.18 1sjxA1 GLN 813 HB3 -0.00 0.13 0.03 -0.04 2.02 2.13 1sjxA1 GLN 813 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 1sjxA1 GLN 813 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 1sjxA1 GLN 813 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1sjxA1 GLN 813 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 1sjxA1 ALA 814 H 0.00 0.41 0.24 -0.55 8.40 8.50 1sjxA1 ALA 814 HA 0.01 0.07 0.34 -0.75 4.34 4.01 1sjxA1 ALA 814 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 1sjxA1 GLY 815 H 0.01 0.82 0.22 -0.55 8.43 8.94 1sjxA1 GLY 815 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 1sjxA1 GLY 815 HA3 0.00 0.10 0.70 -0.51 4.01 4.29 1sjxA1 GLY 816 H -0.00 0.54 -0.28 -0.55 8.43 8.14 1sjxA1 GLY 816 HA2 -0.02 0.05 0.47 -0.51 4.01 4.00 1sjxA1 GLY 816 HA3 -0.02 0.04 0.32 -0.51 4.01 3.85 1sjxA1 SER 817 H -0.04 0.16 0.21 -0.55 8.46 8.25 1sjxA1 SER 817 HA -0.06 0.41 1.05 -0.75 4.49 5.14 1sjxA1 SER 817 HB2 -0.05 -0.05 0.06 -0.04 3.95 3.87 1sjxA1 SER 817 HB3 -0.07 -0.00 -0.05 -0.04 3.93 3.77 1sjxA1 LEU 818 H -0.15 0.62 0.29 -0.55 8.37 8.58 1sjxA1 LEU 818 HA -0.11 0.08 0.65 -0.75 4.35 4.21 1sjxA1 LEU 818 HB2 -0.17 -0.04 -0.27 -0.04 1.64 1.13 1sjxA1 LEU 818 HB3 -0.25 -0.02 -0.16 -0.04 1.64 1.17 1sjxA1 LEU 818 HG -0.10 -0.01 -0.21 -0.04 1.64 1.28 1sjxA1 LEU 818 HD13 -0.16 -0.02 -0.18 -0.04 0.93 0.52 1sjxA1 LEU 818 HD23 -0.09 0.03 0.02 -0.04 0.89 0.82 1sjxA1 ARG 819 H -0.12 0.23 0.14 -0.55 8.46 8.16 1sjxA1 ARG 819 HA -0.19 0.27 1.12 -0.75 4.34 4.78 1sjxA1 ARG 819 HB2 -0.11 -0.05 -0.04 -0.04 1.90 1.67 1sjxA1 ARG 819 HB3 -0.07 -0.00 0.13 -0.04 1.80 1.81 1sjxA1 ARG 819 HG2 -0.01 0.15 -0.21 -0.04 1.67 1.56 1sjxA1 ARG 819 HG3 -0.11 -0.05 -0.10 -0.04 1.67 1.36 1sjxA1 ARG 819 HD2 -0.09 -0.02 -0.08 -0.04 3.22 2.99 1sjxA1 ARG 819 HD3 0.03 0.01 -0.23 -0.04 3.22 2.99 1sjxA1 LEU 820 H -0.32 0.60 0.28 -0.55 8.37 8.39 1sjxA1 LEU 820 HA -0.10 0.23 0.89 -0.75 4.35 4.62 1sjxA1 LEU 820 HB2 -0.95 -0.11 0.06 -0.04 1.64 0.60 1sjxA1 LEU 820 HB3 -0.33 0.01 0.01 -0.04 1.64 1.30 1sjxA1 LEU 820 HG -0.61 0.07 -0.08 -0.04 1.64 0.98 1sjxA1 LEU 820 HD13 -0.73 -0.01 -0.10 -0.04 0.93 0.04 1sjxA1 LEU 820 HD23 -0.24 0.01 -0.36 -0.04 0.89 0.26 1sjxA1 SER 821 H 0.14 0.64 0.39 -0.55 8.46 9.08 1sjxA1 SER 821 HA 0.20 0.23 0.94 -0.75 4.49 5.10 1sjxA1 SER 821 HB2 0.13 -0.05 0.02 -0.04 3.95 4.01 1sjxA1 SER 821 HB3 0.08 0.01 -0.05 -0.04 3.93 3.93 1sjxA1 CYS 822 H 0.04 0.60 0.25 -0.55 8.50 8.85 1sjxA1 CYS 822 HA 0.05 0.26 0.75 -0.75 4.58 4.88 1sjxA1 CYS 822 HB2 -0.30 -0.04 -0.08 -0.04 2.97 2.52 1sjxA1 CYS 822 HB3 -0.19 0.02 0.14 -0.04 2.97 2.91 1sjxA1 GLN 823 H -0.01 0.58 0.22 -0.55 8.47 8.72 1sjxA1 GLN 823 HA -0.07 0.25 1.00 -0.75 4.36 4.78 1sjxA1 GLN 823 HB2 -0.01 -0.05 0.03 -0.04 2.15 2.08 1sjxA1 GLN 823 HB3 -0.01 -0.05 0.15 -0.04 2.02 2.07 1sjxA1 GLN 823 HG2 -0.02 -0.09 -0.26 -0.04 2.40 1.98 1sjxA1 GLN 823 HG3 -0.03 0.25 0.04 -0.04 2.39 2.61 1sjxA1 GLN 823 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1sjxA1 GLN 823 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 1sjxA1 ALA 824 H -0.08 0.80 0.42 -0.55 8.40 9.00 1sjxA1 ALA 824 HA -0.09 0.27 1.01 -0.75 4.34 4.77 1sjxA1 ALA 824 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.28 1sjxA1 SER 825 H -0.10 0.56 0.36 -0.55 8.46 8.74 1sjxA1 SER 825 HA -0.05 0.18 0.62 -0.75 4.49 4.48 1sjxA1 SER 825 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.93 1sjxA1 SER 825 HB3 -0.03 0.10 -0.01 -0.04 3.93 3.95 1sjxA1 GLY 826 H -0.04 0.16 0.19 -0.55 8.43 8.19 1sjxA1 GLY 826 HA2 -0.04 0.04 0.38 -0.51 4.01 3.87 1sjxA1 GLY 826 HA3 -0.10 0.24 0.88 -0.51 4.01 4.52 1sjxA1 ASN 827 H -0.17 0.70 0.18 -0.55 8.53 8.69 1sjxA1 ASN 827 HA -0.03 0.07 0.58 -0.75 4.76 4.63 1sjxA1 ASN 827 HB2 -0.30 0.13 0.14 -0.04 2.88 2.80 1sjxA1 ASN 827 HB3 -0.80 -0.10 0.11 -0.04 2.79 1.95 1sjxA1 ASN 827 HD21 0.03 -0.07 0.04 -0.04 7.03 6.99 1sjxA1 ASN 827 HD22 -0.06 0.33 0.10 -0.04 7.74 8.07 1sjxA1 ILE 828 H -0.05 0.50 0.01 -0.55 8.25 8.16 1sjxA1 ILE 828 HA -0.14 0.05 0.19 -0.75 4.18 3.52 1sjxA1 ILE 828 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 1sjxA1 ILE 828 HG12 -0.02 0.17 0.00 -0.04 1.49 1.59 1sjxA1 ILE 828 HG13 -0.02 0.05 -0.01 -0.04 1.21 1.19 1sjxA1 ILE 828 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1sjxA1 ILE 828 HD13 -0.09 -0.00 -0.38 -0.04 0.88 0.37 1sjxA1 PHE 829 H 0.14 0.08 -0.27 -0.55 8.34 7.73 1sjxA1 PHE 829 HA -0.02 0.10 0.35 -0.75 4.62 4.30 1sjxA1 PHE 829 HB2 -0.01 0.02 0.08 -0.04 3.15 3.20 1sjxA1 PHE 829 HB3 -0.01 -0.02 0.07 -0.04 3.06 3.06 1sjxA1 PHE 829 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 1sjxA1 PHE 829 HE2 0.05 0.00 -0.04 -0.04 7.38 7.35 1sjxA1 PHE 829 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1sjxA1 ARG 830 H -0.65 0.49 -0.45 -0.55 8.46 7.29 1sjxA1 ARG 830 HA -0.20 0.04 0.56 -0.75 4.34 3.99 1sjxA1 ARG 830 HB2 -0.44 0.41 0.09 -0.04 1.90 1.92 1sjxA1 ARG 830 HB3 -0.12 -0.14 -0.01 -0.04 1.80 1.49 1sjxA1 ARG 830 HG2 -0.25 -0.03 -0.01 -0.04 1.67 1.34 1sjxA1 ARG 830 HG3 -0.65 0.04 0.02 -0.04 1.67 1.03 1sjxA1 ARG 830 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.19 1sjxA1 ARG 830 HD3 0.22 -0.09 0.02 -0.04 3.22 3.33 1sjxA1 ILE 831 H -0.15 0.48 -0.16 -0.55 8.25 7.87 1sjxA1 ILE 831 HA -0.05 0.10 0.57 -0.75 4.18 4.04 1sjxA1 ILE 831 HB -0.08 0.11 0.12 -0.04 1.89 2.00 1sjxA1 ILE 831 HG12 -0.12 -0.05 -0.12 -0.04 1.49 1.16 1sjxA1 ILE 831 HG13 -0.18 -0.05 -0.08 -0.04 1.21 0.85 1sjxA1 ILE 831 HG23 -0.07 0.02 -0.18 -0.04 0.93 0.66 1sjxA1 ILE 831 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.61 1sjxA1 ASN 832 H -0.06 0.65 0.22 -0.55 8.53 8.80 1sjxA1 ASN 832 HA -0.05 0.16 0.79 -0.75 4.76 4.91 1sjxA1 ASN 832 HB2 -0.07 0.02 -0.07 -0.04 2.88 2.72 1sjxA1 ASN 832 HB3 -0.06 -0.20 0.14 -0.04 2.79 2.62 1sjxA1 ASN 832 HD21 -0.03 0.01 0.03 -0.04 7.03 6.99 1sjxA1 ASN 832 HD22 -0.04 -0.08 0.05 -0.04 7.74 7.63 1sjxA1 ASP 833 H -0.05 0.04 0.15 -0.55 8.40 7.99 1sjxA1 ASP 833 HA -0.05 0.13 0.68 -0.75 4.63 4.64 1sjxA1 ASP 833 HB2 -0.06 -0.08 0.06 -0.04 2.71 2.60 1sjxA1 ASP 833 HB3 -0.05 0.12 0.03 -0.04 2.70 2.76 1sjxA1 MET 834 H -0.06 0.69 0.42 -0.55 8.47 8.97 1sjxA1 MET 834 HA -0.13 0.15 0.78 -0.75 4.52 4.56 1sjxA1 MET 834 HB2 -0.09 -0.02 0.05 -0.04 2.15 2.05 1sjxA1 MET 834 HB3 -0.18 0.01 0.16 -0.04 2.03 1.98 1sjxA1 MET 834 HG2 -0.13 -0.01 0.16 -0.04 2.63 2.62 1sjxA1 MET 834 HG3 -0.09 0.07 -0.34 -0.04 2.56 2.16 1sjxA1 MET 834 HE3 -0.20 0.03 -0.10 -0.04 2.10 1.79 1sjxA1 GLY 835 H -0.20 0.56 0.35 -0.55 8.43 8.59 1sjxA1 GLY 835 HA2 -0.03 0.09 0.64 -0.51 4.01 4.19 1sjxA1 GLY 835 HA3 -0.06 0.03 0.43 -0.51 4.01 3.90 1sjxA1 TRP 836 H 0.21 0.66 0.39 -0.55 7.97 8.67 1sjxA1 TRP 836 HA 0.25 0.32 1.05 -0.75 4.62 5.48 1sjxA1 TRP 836 HB2 0.14 -0.07 0.13 -0.04 3.23 3.39 1sjxA1 TRP 836 HB3 0.26 0.07 -0.04 -0.04 3.23 3.48 1sjxA1 TRP 836 HD1 0.07 -0.02 -0.19 -0.04 7.22 7.04 1sjxA1 TRP 836 HE1 0.04 0.06 -0.62 -0.04 10.20 9.64 1sjxA1 TRP 836 HE3 0.27 0.08 -0.29 -0.04 7.59 7.61 1sjxA1 TRP 836 HZ2 -0.00 0.13 -0.42 -0.04 7.44 7.11 1sjxA1 TRP 836 HZ3 0.12 -0.02 -0.28 -0.04 7.13 6.91 1sjxA1 TRP 836 HH2 0.03 0.09 -0.35 -0.04 7.19 6.92 1sjxA1 TYR 837 H 0.70 0.74 0.38 -0.55 8.29 9.55 1sjxA1 TYR 837 HA 0.24 0.19 1.01 -0.75 4.56 5.24 1sjxA1 TYR 837 HB2 0.52 -0.01 -0.01 -0.04 3.06 3.52 1sjxA1 TYR 837 HB3 0.25 0.03 -0.06 -0.04 2.98 3.16 1sjxA1 TYR 837 HD2 0.19 0.03 -0.42 -0.04 7.15 6.91 1sjxA1 TYR 837 HE2 -0.02 -0.01 -0.20 -0.04 6.85 6.59 1sjxA1 ARG 838 H 0.19 0.56 0.37 -0.55 8.46 9.02 1sjxA1 ARG 838 HA 0.01 0.28 0.80 -0.75 4.34 4.68 1sjxA1 ARG 838 HB2 -0.90 0.04 -0.09 -0.04 1.90 0.92 1sjxA1 ARG 838 HB3 -0.65 -0.04 -0.19 -0.04 1.80 0.88 1sjxA1 ARG 838 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.53 1sjxA1 ARG 838 HG3 -0.11 -0.01 -0.30 -0.04 1.67 1.21 1sjxA1 ARG 838 HD2 -0.13 0.14 -0.17 -0.04 3.22 3.01 1sjxA1 ARG 838 HD3 -0.01 -0.05 -0.13 -0.04 3.22 2.99 1sjxA1 GLN 839 H 0.01 0.56 0.15 -0.55 8.47 8.64 1sjxA1 GLN 839 HA 0.04 0.20 0.69 -0.75 4.36 4.52 1sjxA1 GLN 839 HB2 0.07 -0.07 -0.14 -0.04 2.15 1.97 1sjxA1 GLN 839 HB3 0.21 -0.04 0.11 -0.04 2.02 2.26 1sjxA1 GLN 839 HG2 0.05 -0.06 -0.14 -0.04 2.40 2.20 1sjxA1 GLN 839 HG3 0.02 0.25 -0.21 -0.04 2.39 2.41 1sjxA1 GLN 839 HE21 -0.06 -0.10 0.02 -0.04 6.97 6.78 1sjxA1 GLN 839 HE22 -0.02 0.49 0.07 -0.04 7.69 8.19 1sjxA1 ALA 840 H 0.01 0.15 -0.00 -0.55 8.40 8.01 1sjxA1 ALA 840 HA 0.03 0.14 0.68 -0.75 4.34 4.42 1sjxA1 ALA 840 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1sjxA1 PRO 841 HA 0.02 0.01 0.46 -0.51 4.44 4.42 1sjxA1 PRO 841 HB2 0.02 0.02 0.13 -0.04 2.28 2.40 1sjxA1 PRO 841 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1sjxA1 PRO 841 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 1sjxA1 PRO 841 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1sjxA1 PRO 841 HD2 0.03 0.16 0.19 -0.04 3.68 4.03 1sjxA1 PRO 841 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 1sjxA1 GLY 842 H 0.01 0.14 0.17 -0.55 8.43 8.21 1sjxA1 GLY 842 HA2 0.00 -0.03 0.36 -0.51 4.01 3.84 1sjxA1 GLY 842 HA3 0.01 0.12 0.60 -0.51 4.01 4.22 1sjxA1 THR 843 H 0.01 0.41 -0.44 -0.55 8.28 7.71 1sjxA1 THR 843 HA 0.01 0.11 0.56 -0.75 4.39 4.31 1sjxA1 THR 843 HB 0.01 0.05 -0.02 -0.04 4.32 4.32 1sjxA1 THR 843 HG23 0.01 -0.06 0.06 -0.04 1.22 1.19 1sjxA1 GLN 844 H 0.01 0.07 0.14 -0.55 8.47 8.14 1sjxA1 GLN 844 HA -0.01 0.10 0.67 -0.75 4.36 4.36 1sjxA1 GLN 844 HB2 -0.00 0.01 0.10 -0.04 2.15 2.21 1sjxA1 GLN 844 HB3 0.01 -0.03 0.11 -0.04 2.02 2.06 1sjxA1 GLN 844 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1sjxA1 GLN 844 HG3 0.03 0.30 -0.14 -0.04 2.39 2.54 1sjxA1 GLN 844 HE21 -0.04 -0.03 0.05 -0.04 6.97 6.91 1sjxA1 GLN 844 HE22 0.01 0.17 0.09 -0.04 7.69 7.92 1sjxA1 ARG 845 H -0.03 0.08 0.15 -0.55 8.46 8.11 1sjxA1 ARG 845 HA 0.05 0.26 0.63 -0.75 4.34 4.53 1sjxA1 ARG 845 HB2 -0.14 0.00 0.10 -0.04 1.90 1.82 1sjxA1 ARG 845 HB3 -0.03 -0.04 0.05 -0.04 1.80 1.74 1sjxA1 ARG 845 HG2 0.19 -0.04 -0.19 -0.04 1.67 1.59 1sjxA1 ARG 845 HG3 -0.02 0.03 -0.19 -0.04 1.67 1.45 1sjxA1 ARG 845 HD2 -0.58 -0.01 -0.09 -0.04 3.22 2.49 1sjxA1 ARG 845 HD3 -0.72 -0.03 -0.14 -0.04 3.22 2.28 1sjxA1 GLU 846 H 0.13 0.64 0.41 -0.55 8.60 9.24 1sjxA1 GLU 846 HA 0.15 0.14 0.93 -0.75 4.29 4.75 1sjxA1 GLU 846 HB2 0.05 -0.01 0.07 -0.04 2.09 2.15 1sjxA1 GLU 846 HB3 0.05 0.07 -0.12 -0.04 1.99 1.96 1sjxA1 GLU 846 HG2 0.04 0.07 0.08 -0.04 2.34 2.49 1sjxA1 GLU 846 HG3 0.04 -0.03 -0.34 -0.04 2.34 1.98 1sjxA1 LEU 847 H 0.04 0.15 0.12 -0.55 8.37 8.14 1sjxA1 LEU 847 HA -0.70 0.08 0.66 -0.75 4.35 3.64 1sjxA1 LEU 847 HB2 -0.14 0.00 0.09 -0.04 1.64 1.56 1sjxA1 LEU 847 HB3 -0.13 -0.01 -0.01 -0.04 1.64 1.46 1sjxA1 LEU 847 HG -0.48 -0.00 -0.10 -0.04 1.64 1.02 1sjxA1 LEU 847 HD13 -0.10 -0.00 -0.19 -0.04 0.93 0.60 1sjxA1 LEU 847 HD23 -0.52 -0.02 -0.14 -0.04 0.89 0.17 1sjxA1 VAL 848 H -0.08 0.65 0.49 -0.55 8.24 8.75 1sjxA1 VAL 848 HA 0.06 0.05 0.84 -0.75 4.13 4.32 1sjxA1 VAL 848 HB 0.23 0.09 -0.03 -0.04 2.12 2.36 1sjxA1 VAL 848 HG13 0.41 -0.01 -0.17 -0.04 0.97 1.16 1sjxA1 VAL 848 HG23 0.11 0.00 -0.15 -0.04 0.95 0.87 1sjxA1 ALA 849 H 0.06 0.39 0.36 -0.55 8.40 8.67 1sjxA1 ALA 849 HA -0.14 0.38 0.88 -0.75 4.34 4.70 1sjxA1 ALA 849 HB3 0.15 0.01 -0.02 -0.04 1.41 1.50 1sjxA1 ALA 850 H -0.23 0.48 0.40 -0.55 8.40 8.51 1sjxA1 ALA 850 HA -0.04 0.19 1.00 -0.75 4.34 4.74 1sjxA1 ALA 850 HB3 -0.08 -0.01 -0.04 -0.04 1.41 1.23 1sjxA1 ILE 851 H -0.04 0.78 0.40 -0.55 8.25 8.83 1sjxA1 ILE 851 HA -0.03 0.41 0.88 -0.75 4.18 4.68 1sjxA1 ILE 851 HB 0.02 -0.01 -0.26 -0.04 1.89 1.60 1sjxA1 ILE 851 HG12 0.01 0.20 -0.14 -0.04 1.49 1.51 1sjxA1 ILE 851 HG13 0.01 0.03 -0.17 -0.04 1.21 1.04 1sjxA1 ILE 851 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1sjxA1 ILE 851 HD13 0.06 0.00 -0.20 -0.04 0.88 0.70 1sjxA1 THR 852 H -0.01 0.42 0.23 -0.55 8.28 8.36 1sjxA1 THR 852 HA -0.03 0.15 0.83 -0.75 4.39 4.59 1sjxA1 THR 852 HB -0.02 -0.01 0.15 -0.04 4.32 4.39 1sjxA1 THR 852 HG23 -0.02 0.07 -0.02 -0.04 1.22 1.21 1sjxA1 SER 853 H -0.02 0.16 0.07 -0.55 8.46 8.12 1sjxA1 SER 853 HA -0.01 0.14 0.30 -0.75 4.49 4.17 1sjxA1 SER 853 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 1sjxA1 SER 853 HB3 -0.02 0.14 0.09 -0.04 3.93 4.10 1sjxA1 GLY 854 H -0.00 -0.02 -0.24 -0.55 8.43 7.62 1sjxA1 GLY 854 HA2 0.01 0.16 0.52 -0.51 4.01 4.19 1sjxA1 GLY 854 HA3 0.00 -0.01 0.26 -0.51 4.01 3.75 1sjxA1 GLY 855 H 0.01 0.26 -0.35 -0.55 8.43 7.79 1sjxA1 GLY 855 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 1sjxA1 GLY 855 HA3 0.03 0.19 0.70 -0.51 4.01 4.41 1sjxA1 SER 856 H 0.00 -0.08 -0.01 -0.55 8.46 7.83 1sjxA1 SER 856 HA 0.02 0.14 0.63 -0.75 4.49 4.52 1sjxA1 SER 856 HB2 -0.01 -0.12 0.09 -0.04 3.95 3.87 1sjxA1 SER 856 HB3 0.00 0.10 0.01 -0.04 3.93 4.00 1sjxA1 THR 857 H 0.02 0.18 0.27 -0.55 8.28 8.20 1sjxA1 THR 857 HA -0.09 0.40 1.18 -0.75 4.39 5.13 1sjxA1 THR 857 HB -0.27 -0.02 0.15 -0.04 4.32 4.14 1sjxA1 THR 857 HG23 0.05 0.07 -0.10 -0.04 1.22 1.19 1sjxA1 LYS 858 H -0.33 0.43 0.40 -0.55 8.42 8.36 1sjxA1 LYS 858 HA -0.05 0.13 0.58 -0.75 4.32 4.22 1sjxA1 LYS 858 HB2 -0.03 0.02 0.06 -0.04 1.87 1.88 1sjxA1 LYS 858 HB3 -0.04 0.10 -0.07 -0.04 1.79 1.73 1sjxA1 LYS 858 HG2 -0.11 -0.05 -0.06 -0.04 1.46 1.20 1sjxA1 LYS 858 HG3 -0.09 -0.01 -0.25 -0.04 1.46 1.07 1sjxA1 LYS 858 HD2 -0.03 0.03 -0.11 -0.04 1.69 1.55 1sjxA1 LYS 858 HD3 -0.04 0.01 -0.17 -0.04 1.68 1.44 1sjxA1 LYS 858 HE2 -0.05 -0.04 -0.15 -0.04 2.99 2.71 1sjxA1 LYS 858 HE3 -0.04 0.00 -0.15 -0.04 2.99 2.76 1sjxA1 TYR 859 H 0.10 0.27 0.19 -0.55 8.29 8.30 1sjxA1 TYR 859 HA 0.03 0.32 1.04 -0.75 4.56 5.20 1sjxA1 TYR 859 HB2 0.01 -0.06 0.01 -0.04 3.06 2.98 1sjxA1 TYR 859 HB3 0.01 0.11 0.02 -0.04 2.98 3.08 1sjxA1 TYR 859 HD2 0.07 0.02 -0.06 -0.04 7.15 7.13 1sjxA1 TYR 859 HE2 0.09 -0.06 -0.13 -0.04 6.85 6.71 1sjxA1 ALA 860 H 0.10 0.54 0.26 -0.55 8.40 8.75 1sjxA1 ALA 860 HA 0.03 0.08 0.72 -0.75 4.34 4.42 1sjxA1 ALA 860 HB3 0.02 0.06 0.19 -0.04 1.41 1.64 1sjxA1 ASP 861 H 0.01 0.19 0.20 -0.55 8.40 8.25 1sjxA1 ASP 861 HA -0.00 0.09 0.39 -0.75 4.63 4.36 1sjxA1 ASP 861 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 1sjxA1 ASP 861 HB3 -0.01 0.06 0.03 -0.04 2.70 2.75 1sjxA1 SER 862 H -0.03 0.03 -0.30 -0.55 8.46 7.61 1sjxA1 SER 862 HA -0.06 0.11 0.31 -0.75 4.49 4.10 1sjxA1 SER 862 HB2 -0.06 0.05 0.02 -0.04 3.95 3.93 1sjxA1 SER 862 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 1sjxA1 VAL 863 H -0.11 0.27 -0.32 -0.55 8.24 7.53 1sjxA1 VAL 863 HA -0.44 0.27 0.97 -0.75 4.13 4.18 1sjxA1 VAL 863 HB -1.44 -0.05 0.07 -0.04 2.12 0.65 1sjxA1 VAL 863 HG13 -0.45 -0.01 -0.18 -0.04 0.97 0.29 1sjxA1 VAL 863 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 1sjxA1 LYS 864 H -0.08 0.23 -0.03 -0.55 8.42 7.98 1sjxA1 LYS 864 HA -0.28 0.01 0.43 -0.75 4.32 3.72 1sjxA1 LYS 864 HB2 0.02 0.05 -0.07 -0.04 1.87 1.84 1sjxA1 LYS 864 HB3 -0.05 0.06 0.08 -0.04 1.79 1.84 1sjxA1 LYS 864 HG2 -0.07 0.03 -0.12 -0.04 1.46 1.26 1sjxA1 LYS 864 HG3 -0.20 -0.05 0.07 -0.04 1.46 1.23 1sjxA1 LYS 864 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.75 1sjxA1 LYS 864 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1sjxA1 LYS 864 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1sjxA1 LYS 864 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 1sjxA1 GLY 865 H -0.29 0.15 0.17 -0.55 8.43 7.91 1sjxA1 GLY 865 HA2 -0.11 -0.02 0.35 -0.51 4.01 3.72 1sjxA1 GLY 865 HA3 -0.08 0.14 0.63 -0.51 4.01 4.19 1sjxA1 ARG 866 H -0.11 0.45 -0.35 -0.55 8.46 7.90 1sjxA1 ARG 866 HA 0.02 0.12 0.85 -0.75 4.34 4.59 1sjxA1 ARG 866 HB2 -0.13 0.07 0.05 -0.04 1.90 1.85 1sjxA1 ARG 866 HB3 0.13 0.17 -0.01 -0.04 1.80 2.05 1sjxA1 ARG 866 HG2 -0.01 -0.05 -0.17 -0.04 1.67 1.41 1sjxA1 ARG 866 HG3 -0.06 0.02 -0.24 -0.04 1.67 1.35 1sjxA1 ARG 866 HD2 0.01 0.23 0.02 -0.04 3.22 3.44 1sjxA1 ARG 866 HD3 -0.03 -0.09 -0.03 -0.04 3.22 3.03 1sjxA1 PHE 867 H 0.03 0.34 0.21 -0.55 8.34 8.37 1sjxA1 PHE 867 HA -0.05 0.40 1.01 -0.75 4.62 5.23 1sjxA1 PHE 867 HB2 0.05 -0.04 -0.00 -0.04 3.15 3.12 1sjxA1 PHE 867 HB3 0.06 -0.06 -0.15 -0.04 3.06 2.88 1sjxA1 PHE 867 HD2 0.03 -0.04 -0.43 -0.04 7.28 6.80 1sjxA1 PHE 867 HE2 0.12 0.06 -0.13 -0.04 7.38 7.39 1sjxA1 PHE 867 HZ 0.06 -0.01 -0.08 -0.04 7.32 7.25 1sjxA1 THR 868 H 0.05 0.55 0.26 -0.55 8.28 8.59 1sjxA1 THR 868 HA 0.22 0.12 0.85 -0.75 4.39 4.83 1sjxA1 THR 868 HB 0.05 -0.08 0.05 -0.04 4.32 4.30 1sjxA1 THR 868 HG23 0.11 0.03 -0.09 -0.04 1.22 1.23 1sjxA1 ILE 869 H 0.46 0.17 0.11 -0.55 8.25 8.44 1sjxA1 ILE 869 HA 0.22 0.40 0.98 -0.75 4.18 5.02 1sjxA1 ILE 869 HB 0.25 -0.07 -0.01 -0.04 1.89 2.02 1sjxA1 ILE 869 HG12 0.20 0.01 -0.15 -0.04 1.49 1.51 1sjxA1 ILE 869 HG13 0.48 0.23 0.06 -0.04 1.21 1.93 1sjxA1 ILE 869 HG23 -0.01 -0.00 -0.07 -0.04 0.93 0.80 1sjxA1 ILE 869 HD13 0.24 -0.05 -0.31 -0.04 0.88 0.72 1sjxA1 SER 870 H 0.25 0.45 0.31 -0.55 8.46 8.92 1sjxA1 SER 870 HA 0.13 0.15 0.55 -0.75 4.49 4.58 1sjxA1 SER 870 HB2 0.14 -0.01 0.10 -0.04 3.95 4.15 1sjxA1 SER 870 HB3 0.12 0.10 -0.14 -0.04 3.93 3.97 1sjxA1 LYS 871 H 0.14 0.29 0.20 -0.55 8.42 8.49 1sjxA1 LYS 871 HA 0.08 0.21 1.01 -0.75 4.32 4.87 1sjxA1 LYS 871 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 1sjxA1 LYS 871 HB3 0.04 0.02 -0.19 -0.04 1.79 1.62 1sjxA1 LYS 871 HG2 0.06 -0.05 -0.00 -0.04 1.46 1.42 1sjxA1 LYS 871 HG3 0.05 -0.07 -0.13 -0.04 1.46 1.27 1sjxA1 LYS 871 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 1sjxA1 LYS 871 HD3 0.02 0.01 -0.16 -0.04 1.68 1.51 1sjxA1 LYS 871 HE2 0.01 0.23 -0.09 -0.04 2.99 3.11 1sjxA1 LYS 871 HE3 0.03 -0.07 -0.11 -0.04 2.99 2.80 1sjxA1 ASP 872 H 0.04 0.86 0.24 -0.55 8.40 8.99 1sjxA1 ASP 872 HA 0.10 0.15 0.79 -0.75 4.63 4.91 1sjxA1 ASP 872 HB2 0.32 0.08 -0.01 -0.04 2.71 3.06 1sjxA1 ASP 872 HB3 0.17 -0.00 0.17 -0.04 2.70 3.00 1sjxA1 ASN 873 H 0.04 0.24 0.03 -0.55 8.53 8.30 1sjxA1 ASN 873 HA 0.01 0.11 0.35 -0.75 4.76 4.47 1sjxA1 ASN 873 HB2 0.02 -0.02 0.14 -0.04 2.88 2.99 1sjxA1 ASN 873 HB3 0.02 0.06 -0.02 -0.04 2.79 2.80 1sjxA1 ASN 873 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 1sjxA1 ASN 873 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1sjxA1 ALA 874 H 0.03 0.08 -0.09 -0.55 8.40 7.88 1sjxA1 ALA 874 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1sjxA1 ALA 874 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 1sjxA1 LYS 875 H 0.04 0.13 -0.43 -0.55 8.42 7.61 1sjxA1 LYS 875 HA 0.02 0.21 0.80 -0.75 4.32 4.60 1sjxA1 LYS 875 HB2 0.07 -0.02 0.06 -0.04 1.87 1.94 1sjxA1 LYS 875 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1sjxA1 LYS 875 HG2 0.04 0.07 -0.06 -0.04 1.46 1.47 1sjxA1 LYS 875 HG3 0.06 -0.10 -0.14 -0.04 1.46 1.23 1sjxA1 LYS 875 HD2 0.15 -0.02 -0.04 -0.04 1.69 1.74 1sjxA1 LYS 875 HD3 0.09 0.02 -0.03 -0.04 1.68 1.72 1sjxA1 LYS 875 HE2 0.05 0.02 -0.04 -0.04 2.99 2.97 1sjxA1 LYS 875 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.93 1sjxA1 ASN 876 H 0.00 0.33 -0.25 -0.55 8.53 8.06 1sjxA1 ASN 876 HA -0.03 0.00 0.34 -0.75 4.76 4.32 1sjxA1 ASN 876 HB2 -0.03 0.17 0.05 -0.04 2.88 3.03 1sjxA1 ASN 876 HB3 -0.04 -0.05 0.30 -0.04 2.79 2.96 1sjxA1 ASN 876 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 1sjxA1 ASN 876 HD22 -0.01 0.04 -0.05 -0.04 7.74 7.67 1sjxA1 THR 877 H -0.06 0.28 -0.10 -0.55 8.28 7.86 1sjxA1 THR 877 HA -0.14 0.35 1.20 -0.75 4.39 5.04 1sjxA1 THR 877 HB -0.12 0.03 -0.11 -0.04 4.32 4.08 1sjxA1 THR 877 HG23 -0.03 0.04 -0.17 -0.04 1.22 1.02 1sjxA1 VAL 878 H -0.19 0.56 0.35 -0.55 8.24 8.42 1sjxA1 VAL 878 HA -0.10 0.17 1.08 -0.75 4.13 4.53 1sjxA1 VAL 878 HB 0.09 0.08 0.07 -0.04 2.12 2.32 1sjxA1 VAL 878 HG13 -0.06 -0.01 -0.15 -0.04 0.97 0.71 1sjxA1 VAL 878 HG23 -0.18 -0.00 -0.03 -0.04 0.95 0.70 1sjxA1 TYR 879 H 0.25 0.65 0.31 -0.55 8.29 8.96 1sjxA1 TYR 879 HA 0.25 0.33 1.02 -0.75 4.56 5.40 1sjxA1 TYR 879 HB2 0.07 -0.08 -0.07 -0.04 3.06 2.94 1sjxA1 TYR 879 HB3 0.01 0.06 -0.05 -0.04 2.98 2.96 1sjxA1 TYR 879 HD2 0.06 0.06 -0.26 -0.04 7.15 6.97 1sjxA1 TYR 879 HE2 0.04 -0.02 -0.20 -0.04 6.85 6.64 1sjxA1 LEU 880 H -0.13 0.55 0.18 -0.55 8.37 8.42 1sjxA1 LEU 880 HA -0.16 0.25 0.70 -0.75 4.35 4.39 1sjxA1 LEU 880 HB2 -2.09 -0.02 -0.09 -0.04 1.64 -0.60 1sjxA1 LEU 880 HB3 -1.14 -0.07 0.12 -0.04 1.64 0.52 1sjxA1 LEU 880 HG -0.59 0.04 -0.31 -0.04 1.64 0.75 1sjxA1 LEU 880 HD13 0.04 0.02 -0.21 -0.04 0.93 0.73 1sjxA1 LEU 880 HD23 -0.38 -0.01 -0.14 -0.04 0.89 0.32 1sjxA1 GLN 881 H -0.06 0.77 0.19 -0.55 8.47 8.82 1sjxA1 GLN 881 HA -0.18 0.10 0.85 -0.75 4.36 4.38 1sjxA1 GLN 881 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.05 1sjxA1 GLN 881 HB3 -0.04 -0.03 0.19 -0.04 2.02 2.11 1sjxA1 GLN 881 HG2 -0.06 -0.01 -0.07 -0.04 2.40 2.22 1sjxA1 GLN 881 HG3 -0.08 0.03 -0.23 -0.04 2.39 2.07 1sjxA1 GLN 881 HE21 -0.10 -0.05 -0.24 -0.04 6.97 6.54 1sjxA1 GLN 881 HE22 -0.10 0.03 -0.30 -0.04 7.69 7.28 1sjxA1 MET 882 H -0.31 0.84 0.37 -0.55 8.47 8.82 1sjxA1 MET 882 HA -0.52 0.16 0.92 -0.75 4.52 4.32 1sjxA1 MET 882 HB2 -0.48 -0.02 0.20 -0.04 2.15 1.81 1sjxA1 MET 882 HB3 -0.82 0.03 -0.05 -0.04 2.03 1.14 1sjxA1 MET 882 HG2 -1.91 -0.04 -0.23 -0.04 2.63 0.41 1sjxA1 MET 882 HG3 -0.78 0.08 -0.23 -0.04 2.56 1.59 1sjxA1 MET 882 HE3 -0.53 0.02 -0.15 -0.04 2.10 1.39 1sjxA1 ASN 883 H 0.06 0.68 0.23 -0.55 8.53 8.95 1sjxA1 ASN 883 HA -0.02 0.06 0.82 -0.75 4.76 4.86 1sjxA1 ASN 883 HB2 0.03 0.21 0.13 -0.04 2.88 3.20 1sjxA1 ASN 883 HB3 0.00 -0.06 0.09 -0.04 2.79 2.78 1sjxA1 ASN 883 HD21 -0.03 -0.08 -0.09 -0.04 7.03 6.79 1sjxA1 ASN 883 HD22 -0.01 0.08 -0.04 -0.04 7.74 7.73 1sjxA1 SER 884 H 0.01 0.13 0.05 -0.55 8.46 8.11 1sjxA1 SER 884 HA 0.01 0.11 0.31 -0.75 4.49 4.18 1sjxA1 SER 884 HB2 0.03 0.08 -0.10 -0.04 3.95 3.92 1sjxA1 SER 884 HB3 0.01 -0.04 0.14 -0.04 3.93 4.00 1sjxA1 LEU 885 H 0.03 0.53 -0.24 -0.55 8.37 8.13 1sjxA1 LEU 885 HA 0.13 0.07 0.27 -0.75 4.35 4.07 1sjxA1 LEU 885 HB2 0.01 0.16 -0.11 -0.04 1.64 1.66 1sjxA1 LEU 885 HB3 0.03 -0.08 -0.26 -0.04 1.64 1.29 1sjxA1 LEU 885 HG -0.01 -0.05 -0.25 -0.04 1.64 1.29 1sjxA1 LEU 885 HD13 0.09 0.01 -0.17 -0.04 0.93 0.82 1sjxA1 LEU 885 HD23 -0.10 0.03 -0.28 -0.04 0.89 0.51 1sjxA1 LYS 886 H 0.08 0.17 0.18 -0.55 8.42 8.30 1sjxA1 LYS 886 HA 0.03 0.20 0.88 -0.75 4.32 4.68 1sjxA1 LYS 886 HB2 0.03 -0.12 0.02 -0.04 1.87 1.76 1sjxA1 LYS 886 HB3 0.02 -0.00 0.12 -0.04 1.79 1.88 1sjxA1 LYS 886 HG2 0.01 0.00 -0.01 -0.04 1.46 1.43 1sjxA1 LYS 886 HG3 0.02 0.19 -0.10 -0.04 1.46 1.53 1sjxA1 LYS 886 HD2 -0.02 0.12 0.03 -0.04 1.69 1.77 1sjxA1 LYS 886 HD3 -0.00 -0.10 -0.00 -0.04 1.68 1.53 1sjxA1 LYS 886 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1sjxA1 LYS 886 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1sjxA1 PRO 887 HA 0.04 0.18 0.42 -0.51 4.44 4.56 1sjxA1 PRO 887 HB2 0.02 0.02 0.03 -0.04 2.28 2.30 1sjxA1 PRO 887 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1sjxA1 PRO 887 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1sjxA1 PRO 887 HG3 0.02 0.07 -0.09 -0.04 2.03 1.99 1sjxA1 PRO 887 HD2 0.02 0.11 0.20 -0.04 3.68 3.97 1sjxA1 PRO 887 HD3 0.02 0.16 0.17 -0.04 3.65 3.95 1sjxA1 GLU 888 H 0.03 0.07 -0.36 -0.55 8.60 7.80 1sjxA1 GLU 888 HA 0.04 0.14 0.49 -0.75 4.29 4.21 1sjxA1 GLU 888 HB2 0.02 0.04 -0.05 -0.04 2.09 2.05 1sjxA1 GLU 888 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 1sjxA1 GLU 888 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 1sjxA1 GLU 888 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1sjxA1 ASP 889 H 0.09 0.59 -0.31 -0.55 8.40 8.22 1sjxA1 ASP 889 HA 0.19 0.11 0.66 -0.75 4.63 4.83 1sjxA1 ASP 889 HB2 0.17 0.07 -0.01 -0.04 2.71 2.90 1sjxA1 ASP 889 HB3 0.39 -0.03 0.02 -0.04 2.70 3.03 1sjxA1 THR 890 H 0.09 0.32 -0.24 -0.55 8.28 7.90 1sjxA1 THR 890 HA 0.13 0.17 0.54 -0.75 4.39 4.47 1sjxA1 THR 890 HB 0.06 0.07 0.25 -0.04 4.32 4.66 1sjxA1 THR 890 HG23 0.05 -0.01 0.03 -0.04 1.22 1.25 1sjxA1 ALA 891 H 0.20 0.51 0.44 -0.55 8.40 9.00 1sjxA1 ALA 891 HA 0.05 0.04 0.49 -0.75 4.34 4.17 1sjxA1 ALA 891 HB3 -0.12 0.01 -0.37 -0.04 1.41 0.89 1sjxA1 VAL 892 H 0.03 0.55 0.18 -0.55 8.24 8.46 1sjxA1 VAL 892 HA 0.04 0.14 0.79 -0.75 4.13 4.35 1sjxA1 VAL 892 HB 0.05 0.02 0.13 -0.04 2.12 2.27 1sjxA1 VAL 892 HG13 -0.48 -0.01 -0.22 -0.04 0.97 0.22 1sjxA1 VAL 892 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 1sjxA1 TYR 893 H 0.24 0.76 0.29 -0.55 8.29 9.02 1sjxA1 TYR 893 HA 0.25 0.25 1.02 -0.75 4.56 5.32 1sjxA1 TYR 893 HB2 0.06 0.01 0.13 -0.04 3.06 3.22 1sjxA1 TYR 893 HB3 0.28 -0.02 -0.02 -0.04 2.98 3.18 1sjxA1 TYR 893 HD2 0.06 0.02 -0.12 -0.04 7.15 7.07 1sjxA1 TYR 893 HE2 0.17 0.07 -0.05 -0.04 6.85 7.00 1sjxA1 TYR 894 H 0.60 0.81 0.28 -0.55 8.29 9.42 1sjxA1 TYR 894 HA 0.30 0.01 0.92 -0.75 4.56 5.05 1sjxA1 TYR 894 HB2 0.41 -0.06 -0.03 -0.04 3.06 3.34 1sjxA1 TYR 894 HB3 0.45 0.11 -0.10 -0.04 2.98 3.40 1sjxA1 TYR 894 HD2 0.08 0.07 -0.28 -0.04 7.15 6.98 1sjxA1 TYR 894 HE2 -0.05 0.08 -0.17 -0.04 6.85 6.67 1sjxA1 CYS 895 H 0.14 0.02 0.16 -0.55 8.50 8.27 1sjxA1 CYS 895 HA -0.72 0.28 0.86 -0.75 4.58 4.24 1sjxA1 CYS 895 HB2 -0.83 0.02 0.02 -0.04 2.97 2.13 1sjxA1 CYS 895 HB3 -0.19 -0.13 0.04 -0.04 2.97 2.64 1sjxA1 ALA 896 H -0.32 0.56 0.39 -0.55 8.40 8.48 1sjxA1 ALA 896 HA -0.43 0.31 0.94 -0.75 4.34 4.41 1sjxA1 ALA 896 HB3 -0.64 -0.02 -0.11 -0.04 1.41 0.60 1sjxA1 ALA 897 H -0.34 0.58 0.32 -0.55 8.40 8.41 1sjxA1 ALA 897 HA -0.15 0.21 0.95 -0.75 4.34 4.60 1sjxA1 ALA 897 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.26 1sjxA1 GLU 898 H -0.10 0.85 0.26 -0.55 8.60 9.06 1sjxA1 GLU 898 HA -0.15 0.09 0.88 -0.75 4.29 4.35 1sjxA1 GLU 898 HB2 -0.09 -0.01 0.03 -0.04 2.09 1.98 1sjxA1 GLU 898 HB3 -0.08 -0.14 0.20 -0.04 1.99 1.93 1sjxA1 GLU 898 HG2 -0.07 0.18 -0.24 -0.04 2.34 2.16 1sjxA1 GLU 898 HG3 -0.08 0.21 0.14 -0.04 2.34 2.56 1sjxA1 ASP 899 H -0.13 0.25 0.20 -0.55 8.40 8.17 1sjxA1 ASP 899 HA 0.03 0.32 0.84 -0.75 4.63 5.06 1sjxA1 ASP 899 HB2 -0.13 0.02 0.07 -0.04 2.71 2.63 1sjxA1 ASP 899 HB3 -0.08 0.01 0.09 -0.04 2.70 2.68 1sjxA1 ARG 900 H -0.12 0.81 0.25 -0.55 8.46 8.85 1sjxA1 ARG 900 HA -0.11 -0.03 0.21 -0.75 4.34 3.66 1sjxA1 ARG 900 HB2 -0.18 -0.04 0.06 -0.04 1.90 1.70 1sjxA1 ARG 900 HB3 -0.15 0.13 -0.07 -0.04 1.80 1.67 1sjxA1 ARG 900 HG2 -0.54 -0.06 0.10 -0.04 1.67 1.14 1sjxA1 ARG 900 HG3 -0.98 -0.04 -0.20 -0.04 1.67 0.41 1sjxA1 ARG 900 HD2 -0.11 0.22 0.05 -0.04 3.22 3.34 1sjxA1 ARG 900 HD3 -0.12 -0.05 0.01 -0.04 3.22 3.02 1sjxA1 HIS 901 H -0.08 0.06 -0.42 -0.55 8.41 7.43 1sjxA1 HIS 901 HA -0.00 0.16 0.60 -0.75 4.63 4.63 1sjxA1 HIS 901 HB2 -0.00 -0.00 0.00 -0.04 3.26 3.22 1sjxA1 HIS 901 HB3 0.00 0.03 0.12 -0.04 3.20 3.31 1sjxA1 HIS 901 HD2 0.02 0.03 -0.03 -0.04 6.97 6.95 1sjxA1 HIS 901 HE1 0.14 0.01 -0.04 -0.04 7.75 7.83 1sjxA1 ARG 902 H -0.02 0.47 -0.51 -0.55 8.46 7.85 1sjxA1 ARG 902 HA -0.00 0.12 0.61 -0.75 4.34 4.31 1sjxA1 ARG 902 HB2 -0.04 -0.11 -0.03 -0.04 1.90 1.68 1sjxA1 ARG 902 HB3 -0.06 -0.01 0.13 -0.04 1.80 1.82 1sjxA1 ARG 902 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.60 1sjxA1 ARG 902 HG3 0.00 0.18 0.12 -0.04 1.67 1.93 1sjxA1 ARG 902 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1sjxA1 ARG 902 HD3 0.01 0.02 -0.13 -0.04 3.22 3.08 1sjxA1 ILE 903 H -0.02 0.14 -0.03 -0.55 8.25 7.79 1sjxA1 ILE 903 HA -0.05 0.07 0.42 -0.75 4.18 3.86 1sjxA1 ILE 903 HB -0.03 -0.06 0.07 -0.04 1.89 1.83 1sjxA1 ILE 903 HG12 -0.01 0.04 0.04 -0.04 1.49 1.52 1sjxA1 ILE 903 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1sjxA1 ILE 903 HG23 -0.04 0.03 0.02 -0.04 0.93 0.90 1sjxA1 ILE 903 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1sjxA1 GLY 904 H -0.04 0.08 0.15 -0.55 8.43 8.08 1sjxA1 GLY 904 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.76 1sjxA1 GLY 904 HA3 -0.02 0.15 0.49 -0.51 4.01 4.13 1sjxA1 THR 905 H -0.06 0.32 -0.26 -0.55 8.28 7.73 1sjxA1 THR 905 HA -0.04 0.14 0.69 -0.75 4.39 4.43 1sjxA1 THR 905 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 1sjxA1 THR 905 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 1sjxA1 VAL 906 H -0.12 0.14 0.05 -0.55 8.24 7.76 1sjxA1 VAL 906 HA -0.32 0.03 0.56 -0.75 4.13 3.65 1sjxA1 VAL 906 HB -0.34 0.02 0.04 -0.04 2.12 1.81 1sjxA1 VAL 906 HG13 -1.59 -0.02 -0.22 -0.04 0.97 -0.90 1sjxA1 VAL 906 HG23 -0.53 -0.01 -0.11 -0.04 0.95 0.26 1sjxA1 GLY 907 H -0.32 0.40 0.47 -0.55 8.43 8.43 1sjxA1 GLY 907 HA2 -0.41 0.16 0.82 -0.51 4.01 4.07 1sjxA1 GLY 907 HA3 -0.64 -0.08 0.38 -0.51 4.01 3.16 1sjxA1 TYR 908 H -0.35 0.38 0.25 -0.55 8.29 8.02 1sjxA1 TYR 908 HA -0.08 0.20 0.89 -0.75 4.56 4.82 1sjxA1 TYR 908 HB2 -0.16 -0.09 -0.09 -0.04 3.06 2.68 1sjxA1 TYR 908 HB3 -0.08 0.10 -0.07 -0.04 2.98 2.89 1sjxA1 TYR 908 HD2 -0.09 0.05 -0.10 -0.04 7.15 6.96 1sjxA1 TYR 908 HE2 -0.08 -0.00 -0.07 -0.04 6.85 6.66 1sjxA1 TRP 909 H 0.24 0.26 0.18 -0.55 7.97 8.10 1sjxA1 TRP 909 HA -0.03 0.21 1.02 -0.75 4.62 5.07 1sjxA1 TRP 909 HB2 -0.03 -0.02 0.08 -0.04 3.23 3.22 1sjxA1 TRP 909 HB3 -0.01 0.20 0.04 -0.04 3.23 3.42 1sjxA1 TRP 909 HD1 -0.10 0.03 -0.14 -0.04 7.22 6.96 1sjxA1 TRP 909 HE1 -0.18 0.02 -0.11 -0.04 10.20 9.89 1sjxA1 TRP 909 HE3 -0.06 0.10 -0.07 -0.04 7.59 7.52 1sjxA1 TRP 909 HZ2 -0.41 -0.01 -0.09 -0.04 7.44 6.89 1sjxA1 TRP 909 HZ3 -0.31 -0.04 -0.21 -0.04 7.13 6.52 1sjxA1 TRP 909 HH2 -1.55 -0.03 -0.15 -0.04 7.19 5.42 1sjxA1 GLY 910 H 0.27 0.52 0.22 -0.55 8.43 8.90 1sjxA1 GLY 910 HA2 0.12 0.32 0.81 -0.51 4.01 4.75 1sjxA1 GLY 910 HA3 0.13 -0.16 0.36 -0.51 4.01 3.84 1sjxA1 GLN 911 H 0.11 0.11 0.24 -0.55 8.47 8.38 1sjxA1 GLN 911 HA 0.15 0.18 0.60 -0.75 4.36 4.54 1sjxA1 GLN 911 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 1sjxA1 GLN 911 HB3 0.07 0.02 0.14 -0.04 2.02 2.20 1sjxA1 GLN 911 HG2 0.06 -0.03 0.18 -0.04 2.40 2.56 1sjxA1 GLN 911 HG3 0.05 0.02 0.11 -0.04 2.39 2.52 1sjxA1 GLN 911 HE21 0.05 0.64 0.49 -0.04 6.97 8.11 1sjxA1 GLN 911 HE22 0.06 -0.25 0.36 -0.04 7.69 7.81 1sjxA1 GLY 912 H 0.09 -0.15 -0.11 -0.55 8.43 7.71 1sjxA1 GLY 912 HA2 -0.33 0.18 0.38 -0.51 4.01 3.73 1sjxA1 GLY 912 HA3 -0.57 0.17 0.56 -0.51 4.01 3.66 1sjxA1 THR 913 H -0.04 0.68 0.32 -0.55 8.28 8.69 1sjxA1 THR 913 HA 0.01 0.16 0.82 -0.75 4.39 4.62 1sjxA1 THR 913 HB 0.08 0.02 -0.18 -0.04 4.32 4.20 1sjxA1 THR 913 HG23 0.14 0.04 -0.05 -0.04 1.22 1.30 1sjxA1 GLN 914 H 0.01 0.15 0.13 -0.55 8.47 8.22 1sjxA1 GLN 914 HA 0.06 0.17 0.67 -0.75 4.36 4.50 1sjxA1 GLN 914 HB2 0.01 0.02 0.04 -0.04 2.15 2.19 1sjxA1 GLN 914 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1sjxA1 GLN 914 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.25 1sjxA1 GLN 914 HG3 0.02 -0.03 -0.43 -0.04 2.39 1.91 1sjxA1 GLN 914 HE21 0.05 -0.01 -0.15 -0.04 6.97 6.82 1sjxA1 GLN 914 HE22 0.04 -0.05 -0.39 -0.04 7.69 7.25 1sjxA1 VAL 915 H 0.14 0.72 0.42 -0.55 8.24 8.97 1sjxA1 VAL 915 HA -0.03 0.11 0.99 -0.75 4.13 4.45 1sjxA1 VAL 915 HB 0.10 0.08 0.21 -0.04 2.12 2.46 1sjxA1 VAL 915 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.57 1sjxA1 VAL 915 HG23 -0.34 -0.01 -0.14 -0.04 0.95 0.42 1sjxA1 THR 916 H -0.00 0.79 0.27 -0.55 8.28 8.80 1sjxA1 THR 916 HA 0.04 0.12 0.95 -0.75 4.39 4.75 1sjxA1 THR 916 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 1sjxA1 THR 916 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.04 1sjxA1 VAL 917 H 0.04 0.22 0.08 -0.55 8.24 8.03 1sjxA1 VAL 917 HA 0.01 0.36 0.91 -0.75 4.13 4.66 1sjxA1 VAL 917 HB 0.04 -0.04 -0.09 -0.04 2.12 1.99 1sjxA1 VAL 917 HG13 0.02 0.01 -0.57 -0.04 0.97 0.38 1sjxA1 VAL 917 HG23 0.04 0.01 -0.35 -0.04 0.95 0.62 1sjxA1 SER 918 H 0.01 0.53 0.23 -0.55 8.46 8.68 1sjxA1 SER 918 HA 0.01 0.13 0.62 -0.75 4.49 4.50 1sjxA1 SER 918 HB2 0.01 0.05 0.05 -0.04 3.95 4.01 1sjxA1 SER 918 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 1sjxA1 SER 919 H 0.01 0.20 0.10 -0.55 8.46 8.21 1sjxA1 SER 919 HA 0.01 0.20 0.63 -0.75 4.49 4.58 1sjxA1 SER 919 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1sjxA1 SER 919 HB3 0.01 0.04 0.09 -0.04 3.93 4.03