============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 16 0.840 20.310 47.149 37.725 -99.200 -91.000 PHE 17 1.000 19.394 49.050 29.082 -99.200 -91.000 PHE 22 1.000 13.752 58.576 35.747 -99.200 -91.000 TYR 34 0.840 16.017 71.478 30.842 -99.200 -91.000 PHE 39 1.000 5.488 59.935 31.164 -99.200 -91.000 PHE 60 1.000 5.864 65.474 30.669 -99.200 -91.000 PHE 68 1.000 7.999 47.907 23.592 -99.200 -91.000 HIS 79 0.900 1.539 66.046 14.780 -99.200 -91.000 TRP 96 1.040 14.605 59.611 17.387 -99.200 -91.000 TRP6 96 1.020 12.346 59.809 16.710 -99.200 -91.000 PHE 104 1.000 28.639 41.136 14.218 -99.200 -91.000 PHE 114 1.000 31.943 32.591 28.258 -99.200 -91.000 TYR 119 0.840 33.247 26.768 28.838 -99.200 -91.000 HIS 121 0.900 25.866 22.855 22.616 -99.200 -91.000 TYR 139 0.840 20.852 33.461 16.430 -99.200 -91.000 TYR 159 0.840 7.898 33.080 30.256 -99.200 -91.000 HIS 161 0.900 10.708 28.351 35.775 -99.200 -91.000 HIS 165 0.900 14.688 23.742 34.623 -99.200 -91.000 PHE 182 1.000 26.156 35.328 24.885 -99.200 -91.000 TRP 188 1.040 14.537 35.521 28.226 -99.200 -91.000 TRP6 188 1.020 12.407 35.132 29.190 -99.200 -91.000 PHE 192 1.000 13.548 30.066 32.294 -99.200 -91.000 PHE 193 1.000 21.673 31.306 32.154 -99.200 -91.000 PHE 212 1.000 24.586 41.141 25.333 -99.200 -91.000 PHE 217 1.000 19.808 40.545 42.034 -99.200 -91.000 PHE 231 1.000 24.324 56.905 36.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jy6A1 GLN 65 HA -0.03 -0.07 0.23 -0.75 4.36 3.73 3jy6A1 GLN 65 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 3jy6A1 GLN 65 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 3jy6A1 GLN 65 HG2 -0.03 0.02 -0.23 -0.04 2.40 2.12 3jy6A1 GLN 65 HG3 -0.04 0.03 0.00 -0.04 2.39 2.34 3jy6A1 GLN 65 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3jy6A1 GLN 65 HE22 -0.03 0.02 0.00 -0.04 7.69 7.65 3jy6A1 SER 66 H -0.04 0.20 0.11 -0.55 8.46 8.18 3jy6A1 SER 66 HA -0.02 0.16 0.63 -0.75 4.49 4.51 3jy6A1 SER 66 HB2 0.01 -0.11 0.18 -0.04 3.95 3.99 3jy6A1 SER 66 HB3 0.01 0.15 -0.11 -0.04 3.93 3.94 3jy6A1 SER 67 H -0.03 0.18 0.15 -0.55 8.46 8.21 3jy6A1 SER 67 HA -0.07 0.11 0.49 -0.75 4.49 4.27 3jy6A1 SER 67 HB2 -0.17 -0.01 0.17 -0.04 3.95 3.90 3jy6A1 SER 67 HB3 -0.11 0.12 0.24 -0.04 3.93 4.14 3jy6A1 LYS 68 H 0.02 0.06 -0.06 -0.55 8.42 7.89 3jy6A1 LYS 68 HA 0.12 0.01 0.23 -0.75 4.32 3.93 3jy6A1 LYS 68 HB2 -0.16 0.19 0.20 -0.04 1.87 2.06 3jy6A1 LYS 68 HB3 -0.56 0.02 0.11 -0.04 1.79 1.32 3jy6A1 LYS 68 HG2 -0.19 -0.10 -0.19 -0.04 1.46 0.94 3jy6A1 LYS 68 HG3 -0.13 0.23 -0.51 -0.04 1.46 1.01 3jy6A1 LYS 68 HD2 -0.18 -0.06 -0.03 -0.04 1.69 1.39 3jy6A1 LYS 68 HD3 -0.23 0.06 -0.01 -0.04 1.68 1.46 3jy6A1 LYS 68 HE2 -1.00 0.00 -0.13 -0.04 2.99 1.82 3jy6A1 LYS 68 HE3 -0.51 -0.04 -0.04 -0.04 2.99 2.36 3jy6A1 LEU 69 H 0.02 0.03 -0.25 -0.55 8.37 7.62 3jy6A1 LEU 69 HA 0.13 0.27 0.88 -0.75 4.35 4.87 3jy6A1 LEU 69 HB2 -0.30 -0.03 0.13 -0.04 1.64 1.39 3jy6A1 LEU 69 HB3 0.10 -0.02 -0.08 -0.04 1.64 1.60 3jy6A1 LEU 69 HG -0.13 0.13 -0.09 -0.04 1.64 1.51 3jy6A1 LEU 69 HD13 -0.30 -0.00 -0.04 -0.04 0.93 0.55 3jy6A1 LEU 69 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 3jy6A1 ILE 70 H 0.22 0.66 0.19 -0.55 8.25 8.77 3jy6A1 ILE 70 HA 0.18 0.11 0.88 -0.75 4.18 4.59 3jy6A1 ILE 70 HB 0.09 -0.07 -0.08 -0.04 1.89 1.79 3jy6A1 ILE 70 HG12 0.16 0.02 -0.36 -0.04 1.49 1.27 3jy6A1 ILE 70 HG13 -0.08 0.01 -0.23 -0.04 1.21 0.88 3jy6A1 ILE 70 HG23 -0.00 -0.01 -0.36 -0.04 0.93 0.52 3jy6A1 ILE 70 HD13 -0.04 0.02 -0.35 -0.04 0.88 0.47 3jy6A1 ALA 71 H 0.11 0.65 0.29 -0.55 8.40 8.89 3jy6A1 ALA 71 HA 0.19 0.13 0.72 -0.75 4.34 4.63 3jy6A1 ALA 71 HB3 -0.50 0.00 0.07 -0.04 1.41 0.94 3jy6A1 VAL 72 H 0.24 0.71 0.38 -0.55 8.24 9.02 3jy6A1 VAL 72 HA 0.02 0.23 1.06 -0.75 4.13 4.68 3jy6A1 VAL 72 HB 0.20 -0.05 0.12 -0.04 2.12 2.36 3jy6A1 VAL 72 HG13 0.11 -0.03 -0.14 -0.04 0.97 0.87 3jy6A1 VAL 72 HG23 0.19 0.03 -0.21 -0.04 0.95 0.92 3jy6A1 ILE 73 H -0.06 0.58 0.24 -0.55 8.25 8.47 3jy6A1 ILE 73 HA 0.03 0.25 1.09 -0.75 4.18 4.80 3jy6A1 ILE 73 HB -0.12 -0.06 0.13 -0.04 1.89 1.80 3jy6A1 ILE 73 HG12 -0.19 0.02 -0.16 -0.04 1.49 1.12 3jy6A1 ILE 73 HG13 -0.23 0.04 -0.23 -0.04 1.21 0.74 3jy6A1 ILE 73 HG23 -0.08 -0.03 -0.22 -0.04 0.93 0.56 3jy6A1 ILE 73 HD13 -0.26 0.01 -0.13 -0.04 0.88 0.46 3jy6A1 VAL 74 H -0.04 0.59 0.28 -0.55 8.24 8.53 3jy6A1 VAL 74 HA -0.06 0.26 0.89 -0.75 4.13 4.46 3jy6A1 VAL 74 HB -0.01 -0.11 0.08 -0.04 2.12 2.04 3jy6A1 VAL 74 HG13 -0.02 0.05 -0.13 -0.04 0.97 0.83 3jy6A1 VAL 74 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.71 3jy6A1 ALA 75 H -0.11 0.40 0.27 -0.55 8.40 8.42 3jy6A1 ALA 75 HA -0.47 -0.00 0.51 -0.75 4.34 3.62 3jy6A1 ALA 75 HB3 -0.15 0.04 0.18 -0.04 1.41 1.44 3jy6A1 ASN 76 H -0.00 0.21 -0.08 -0.55 8.53 8.11 3jy6A1 ASN 76 HA 0.02 0.01 0.62 -0.75 4.76 4.67 3jy6A1 ASN 76 HB2 0.08 0.14 -0.26 -0.04 2.88 2.80 3jy6A1 ASN 76 HB3 0.03 -0.06 0.05 -0.04 2.79 2.77 3jy6A1 ASN 76 HD21 0.03 0.12 -0.04 -0.04 7.03 7.10 3jy6A1 ASN 76 HD22 0.05 0.04 -0.07 -0.04 7.74 7.71 3jy6A1 ILE 77 H -0.01 0.22 0.11 -0.55 8.25 8.02 3jy6A1 ILE 77 HA -0.01 0.08 0.44 -0.75 4.18 3.93 3jy6A1 ILE 77 HB -0.04 0.09 0.07 -0.04 1.89 1.97 3jy6A1 ILE 77 HG12 -0.02 -0.10 0.08 -0.04 1.49 1.41 3jy6A1 ILE 77 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.05 3jy6A1 ILE 77 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.75 3jy6A1 ILE 77 HD13 -0.04 0.04 -0.04 -0.04 0.88 0.81 3jy6A1 ASP 78 H 0.01 -0.01 -0.42 -0.55 8.40 7.44 3jy6A1 ASP 78 HA 0.03 0.18 0.41 -0.75 4.63 4.49 3jy6A1 ASP 78 HB2 0.01 -0.07 -0.03 -0.04 2.71 2.58 3jy6A1 ASP 78 HB3 0.01 0.03 0.02 -0.04 2.70 2.73 3jy6A1 ASP 79 H 0.04 0.35 -0.34 -0.55 8.40 7.91 3jy6A1 ASP 79 HA 0.06 0.09 0.65 -0.75 4.63 4.68 3jy6A1 ASP 79 HB2 0.09 0.05 0.21 -0.04 2.71 3.02 3jy6A1 ASP 79 HB3 0.11 -0.13 0.10 -0.04 2.70 2.74 3jy6A1 TYR 80 H 0.22 0.21 0.22 -0.55 8.29 8.38 3jy6A1 TYR 80 HA 0.06 0.18 0.38 -0.75 4.56 4.43 3jy6A1 TYR 80 HB2 0.05 0.14 0.15 -0.04 3.06 3.37 3jy6A1 TYR 80 HB3 0.05 -0.13 0.15 -0.04 2.98 3.01 3jy6A1 TYR 80 HD2 0.06 -0.02 -0.08 -0.04 7.15 7.07 3jy6A1 TYR 80 HE2 0.04 0.08 -0.11 -0.04 6.85 6.81 3jy6A1 PHE 81 H 0.30 0.03 -0.23 -0.55 8.34 7.88 3jy6A1 PHE 81 HA -0.01 0.05 0.36 -0.75 4.62 4.26 3jy6A1 PHE 81 HB2 0.07 -0.04 0.10 -0.04 3.15 3.24 3jy6A1 PHE 81 HB3 0.02 -0.01 0.04 -0.04 3.06 3.06 3jy6A1 PHE 81 HD2 0.03 -0.04 -0.11 -0.04 7.28 7.12 3jy6A1 PHE 81 HE2 0.02 0.06 -0.07 -0.04 7.38 7.35 3jy6A1 PHE 81 HZ 0.02 0.05 -0.04 -0.04 7.32 7.30 3jy6A1 SER 82 H 0.13 0.27 -0.31 -0.55 8.46 8.00 3jy6A1 SER 82 HA -0.03 0.10 0.52 -0.75 4.49 4.33 3jy6A1 SER 82 HB2 0.03 0.25 0.17 -0.04 3.95 4.36 3jy6A1 SER 82 HB3 -0.00 -0.00 -0.07 -0.04 3.93 3.81 3jy6A1 THR 83 H -0.04 0.38 -0.01 -0.55 8.28 8.06 3jy6A1 THR 83 HA 0.00 0.08 0.41 -0.75 4.39 4.13 3jy6A1 THR 83 HB -0.00 0.04 0.02 -0.04 4.32 4.34 3jy6A1 THR 83 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 3jy6A1 GLU 84 H -0.28 0.48 -0.25 -0.55 8.60 8.00 3jy6A1 GLU 84 HA -0.10 0.11 0.42 -0.75 4.29 3.97 3jy6A1 GLU 84 HB2 -0.42 0.06 0.05 -0.04 2.09 1.73 3jy6A1 GLU 84 HB3 -0.16 -0.13 -0.18 -0.04 1.99 1.48 3jy6A1 GLU 84 HG2 -1.11 0.04 -0.00 -0.04 2.34 1.23 3jy6A1 GLU 84 HG3 -0.66 -0.07 -0.04 -0.04 2.34 1.53 3jy6A1 LEU 85 H -0.29 0.36 -0.29 -0.55 8.37 7.62 3jy6A1 LEU 85 HA -0.29 0.18 0.35 -0.75 4.35 3.83 3jy6A1 LEU 85 HB2 -0.50 0.15 0.23 -0.04 1.64 1.48 3jy6A1 LEU 85 HB3 -0.14 0.12 0.17 -0.04 1.64 1.75 3jy6A1 LEU 85 HG -0.14 -0.01 -0.12 -0.04 1.64 1.33 3jy6A1 LEU 85 HD13 -0.31 0.03 -0.03 -0.04 0.93 0.57 3jy6A1 LEU 85 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 3jy6A1 PHE 86 H 0.04 0.57 -0.23 -0.55 8.34 8.18 3jy6A1 PHE 86 HA -0.12 0.02 0.32 -0.75 4.62 4.08 3jy6A1 PHE 86 HB2 -0.08 -0.02 0.05 -0.04 3.15 3.05 3jy6A1 PHE 86 HB3 -0.08 0.16 0.06 -0.04 3.06 3.16 3jy6A1 PHE 86 HD2 -0.05 0.01 -0.12 -0.04 7.28 7.08 3jy6A1 PHE 86 HE2 -0.02 0.03 -0.27 -0.04 7.38 7.07 3jy6A1 PHE 86 HZ -0.03 0.30 -0.36 -0.04 7.32 7.19 3jy6A1 LYS 87 H -0.01 0.35 -0.26 -0.55 8.42 7.94 3jy6A1 LYS 87 HA -0.15 0.05 0.47 -0.75 4.32 3.93 3jy6A1 LYS 87 HB2 0.11 0.05 0.20 -0.04 1.87 2.19 3jy6A1 LYS 87 HB3 0.29 -0.02 -0.00 -0.04 1.79 2.01 3jy6A1 LYS 87 HG2 0.08 0.01 0.04 -0.04 1.46 1.55 3jy6A1 LYS 87 HG3 0.08 0.13 0.07 -0.04 1.46 1.71 3jy6A1 LYS 87 HD2 0.07 -0.09 -0.01 -0.04 1.69 1.62 3jy6A1 LYS 87 HD3 0.10 0.01 -0.00 -0.04 1.68 1.75 3jy6A1 LYS 87 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 3jy6A1 LYS 87 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.94 3jy6A1 GLY 88 H -0.43 0.53 -0.18 -0.55 8.43 7.80 3jy6A1 GLY 88 HA2 -2.07 0.00 0.44 -0.51 4.01 1.88 3jy6A1 GLY 88 HA3 -0.94 0.14 0.41 -0.51 4.01 3.10 3jy6A1 ILE 89 H -0.36 0.43 -0.17 -0.55 8.25 7.61 3jy6A1 ILE 89 HA -0.23 0.09 0.30 -0.75 4.18 3.59 3jy6A1 ILE 89 HB -0.30 0.07 0.10 -0.04 1.89 1.72 3jy6A1 ILE 89 HG12 -0.12 0.04 -0.01 -0.04 1.49 1.36 3jy6A1 ILE 89 HG13 -0.18 -0.03 0.03 -0.04 1.21 0.99 3jy6A1 ILE 89 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.53 3jy6A1 ILE 89 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 3jy6A1 SER 90 H -0.48 0.54 -0.21 -0.55 8.46 7.77 3jy6A1 SER 90 HA -0.26 -0.01 0.45 -0.75 4.49 3.93 3jy6A1 SER 90 HB2 -0.36 0.07 0.14 -0.04 3.95 3.77 3jy6A1 SER 90 HB3 -0.23 0.00 0.02 -0.04 3.93 3.68 3jy6A1 SER 91 H -0.21 0.44 -0.17 -0.55 8.46 7.98 3jy6A1 SER 91 HA -0.03 0.06 0.46 -0.75 4.49 4.24 3jy6A1 SER 91 HB2 0.09 -0.03 0.07 -0.04 3.95 4.04 3jy6A1 SER 91 HB3 0.11 0.03 0.12 -0.04 3.93 4.15 3jy6A1 ILE 92 H -0.15 0.33 -0.24 -0.55 8.25 7.64 3jy6A1 ILE 92 HA -0.03 0.10 0.61 -0.75 4.18 4.11 3jy6A1 ILE 92 HB -0.11 0.03 0.13 -0.04 1.89 1.89 3jy6A1 ILE 92 HG12 -0.13 0.07 0.08 -0.04 1.49 1.46 3jy6A1 ILE 92 HG13 -0.09 0.11 0.10 -0.04 1.21 1.29 3jy6A1 ILE 92 HG23 -0.05 0.00 -0.25 -0.04 0.93 0.60 3jy6A1 ILE 92 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.77 3jy6A1 LEU 93 H -0.09 0.55 -0.00 -0.55 8.37 8.28 3jy6A1 LEU 93 HA 0.01 0.04 0.28 -0.75 4.35 3.92 3jy6A1 LEU 93 HB2 -0.05 0.03 0.02 -0.04 1.64 1.61 3jy6A1 LEU 93 HB3 0.07 -0.03 -0.23 -0.04 1.64 1.41 3jy6A1 LEU 93 HG -0.09 0.14 0.03 -0.04 1.64 1.68 3jy6A1 LEU 93 HD13 -0.02 -0.05 -0.25 -0.04 0.93 0.57 3jy6A1 LEU 93 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 3jy6A1 GLU 94 H -0.03 0.29 -0.48 -0.55 8.60 7.84 3jy6A1 GLU 94 HA 0.01 0.16 0.45 -0.75 4.29 4.16 3jy6A1 GLU 94 HB2 -0.02 0.13 0.16 -0.04 2.09 2.31 3jy6A1 GLU 94 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 3jy6A1 GLU 94 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 3jy6A1 GLU 94 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.24 3jy6A1 SER 95 H 0.01 0.36 -0.26 -0.55 8.46 8.02 3jy6A1 SER 95 HA 0.01 -0.00 0.34 -0.75 4.49 4.08 3jy6A1 SER 95 HB2 0.01 -0.07 0.14 -0.04 3.95 3.99 3jy6A1 SER 95 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 3jy6A1 ARG 96 H 0.06 0.28 -0.78 -0.55 8.46 7.47 3jy6A1 ARG 96 HA 0.04 0.19 0.91 -0.75 4.34 4.73 3jy6A1 ARG 96 HB2 0.23 0.00 0.02 -0.04 1.90 2.12 3jy6A1 ARG 96 HB3 0.18 -0.01 0.16 -0.04 1.80 2.09 3jy6A1 ARG 96 HG2 0.05 0.11 -0.18 -0.04 1.67 1.61 3jy6A1 ARG 96 HG3 0.05 -0.05 -0.35 -0.04 1.67 1.29 3jy6A1 ARG 96 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 3jy6A1 ARG 96 HD3 0.07 0.02 -0.02 -0.04 3.22 3.24 3jy6A1 GLY 97 H 0.01 0.50 0.05 -0.55 8.43 8.44 3jy6A1 GLY 97 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.77 3jy6A1 GLY 97 HA3 -0.14 0.07 0.52 -0.51 4.01 3.95 3jy6A1 TYR 98 H 0.13 0.27 -0.21 -0.55 8.29 7.92 3jy6A1 TYR 98 HA -0.01 0.30 0.77 -0.75 4.56 4.86 3jy6A1 TYR 98 HB2 -0.02 0.04 0.04 -0.04 3.06 3.09 3jy6A1 TYR 98 HB3 -0.01 -0.12 -0.10 -0.04 2.98 2.72 3jy6A1 TYR 98 HD2 -0.00 -0.02 -0.16 -0.04 7.15 6.93 3jy6A1 TYR 98 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 3jy6A1 ILE 99 H 0.14 0.61 0.32 -0.55 8.25 8.77 3jy6A1 ILE 99 HA 0.04 0.13 1.00 -0.75 4.18 4.60 3jy6A1 ILE 99 HB 0.05 -0.00 0.11 -0.04 1.89 2.00 3jy6A1 ILE 99 HG12 0.01 0.00 -0.17 -0.04 1.49 1.29 3jy6A1 ILE 99 HG13 -0.00 0.11 -0.47 -0.04 1.21 0.80 3jy6A1 ILE 99 HG23 0.06 0.00 -0.12 -0.04 0.93 0.83 3jy6A1 ILE 99 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.78 3jy6A1 GLY 100 H -0.02 0.13 0.09 -0.55 8.43 8.09 3jy6A1 GLY 100 HA2 0.14 0.17 0.56 -0.51 4.01 4.37 3jy6A1 GLY 100 HA3 -0.05 -0.05 0.24 -0.51 4.01 3.64 3jy6A1 VAL 101 H 0.30 0.59 0.35 -0.55 8.24 8.93 3jy6A1 VAL 101 HA 0.15 0.13 0.85 -0.75 4.13 4.50 3jy6A1 VAL 101 HB 0.35 -0.03 0.05 -0.04 2.12 2.45 3jy6A1 VAL 101 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 3jy6A1 VAL 101 HG23 0.31 0.05 -0.19 -0.04 0.95 1.09 3jy6A1 LEU 102 H -0.34 0.18 0.11 -0.55 8.37 7.78 3jy6A1 LEU 102 HA -0.29 0.24 0.97 -0.75 4.35 4.52 3jy6A1 LEU 102 HB2 -2.01 0.01 -0.01 -0.04 1.64 -0.40 3jy6A1 LEU 102 HB3 -0.66 0.01 0.10 -0.04 1.64 1.05 3jy6A1 LEU 102 HG -0.34 -0.06 -0.27 -0.04 1.64 0.93 3jy6A1 LEU 102 HD13 -0.29 0.01 -0.01 -0.04 0.93 0.60 3jy6A1 LEU 102 HD23 -0.53 -0.01 -0.07 -0.04 0.89 0.23 3jy6A1 PHE 103 H 0.00 0.75 0.48 -0.55 8.34 9.02 3jy6A1 PHE 103 HA -0.12 0.18 0.88 -0.75 4.62 4.80 3jy6A1 PHE 103 HB2 -0.14 -0.00 0.05 -0.04 3.15 3.01 3jy6A1 PHE 103 HB3 -0.11 -0.04 -0.08 -0.04 3.06 2.79 3jy6A1 PHE 103 HD2 -0.15 -0.02 -0.09 -0.04 7.28 6.99 3jy6A1 PHE 103 HE2 -0.31 0.03 -0.09 -0.04 7.38 6.96 3jy6A1 PHE 103 HZ -0.41 0.07 -0.13 -0.04 7.32 6.81 3jy6A1 ASP 104 H 0.02 0.28 0.11 -0.55 8.40 8.27 3jy6A1 ASP 104 HA -0.02 0.06 0.87 -0.75 4.63 4.79 3jy6A1 ASP 104 HB2 -0.05 0.05 -0.00 -0.04 2.71 2.66 3jy6A1 ASP 104 HB3 -0.02 0.14 0.17 -0.04 2.70 2.95 3jy6A1 ALA 105 H -0.01 0.62 0.18 -0.55 8.40 8.64 3jy6A1 ALA 105 HA 0.05 0.11 0.41 -0.75 4.34 4.16 3jy6A1 ALA 105 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3jy6A1 ASN 106 H 0.04 -0.05 -0.24 -0.55 8.53 7.74 3jy6A1 ASN 106 HA 0.06 -0.10 0.37 -0.75 4.76 4.33 3jy6A1 ASN 106 HB2 0.04 0.06 -0.17 -0.04 2.88 2.77 3jy6A1 ASN 106 HB3 0.05 0.12 -0.01 -0.04 2.79 2.91 3jy6A1 ASN 106 HD21 0.02 0.02 0.04 -0.04 7.03 7.08 3jy6A1 ASN 106 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 3jy6A1 ALA 107 H 0.23 0.47 -0.09 -0.55 8.40 8.47 3jy6A1 ALA 107 HA 0.49 -0.04 0.27 -0.75 4.34 4.31 3jy6A1 ALA 107 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 3jy6A1 ASP 108 H 0.17 0.65 -0.39 -0.55 8.40 8.28 3jy6A1 ASP 108 HA -0.03 0.17 1.04 -0.75 4.63 5.06 3jy6A1 ASP 108 HB2 0.03 0.18 0.05 -0.04 2.71 2.93 3jy6A1 ASP 108 HB3 0.05 0.09 0.22 -0.04 2.70 3.02 3jy6A1 ILE 109 H -0.07 0.28 0.16 -0.55 8.25 8.07 3jy6A1 ILE 109 HA 0.20 0.03 0.46 -0.75 4.18 4.12 3jy6A1 ILE 109 HB -0.07 0.04 0.08 -0.04 1.89 1.90 3jy6A1 ILE 109 HG12 0.03 0.08 -0.03 -0.04 1.49 1.53 3jy6A1 ILE 109 HG13 0.04 0.03 -0.08 -0.04 1.21 1.16 3jy6A1 ILE 109 HG23 -0.03 0.03 0.01 -0.04 0.93 0.90 3jy6A1 ILE 109 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.94 3jy6A1 GLU 110 H 0.02 0.08 -0.15 -0.55 8.60 8.00 3jy6A1 GLU 110 HA 0.02 0.15 0.54 -0.75 4.29 4.25 3jy6A1 GLU 110 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 3jy6A1 GLU 110 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 3jy6A1 GLU 110 HG2 0.00 -0.05 0.03 -0.04 2.34 2.27 3jy6A1 GLU 110 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 3jy6A1 ARG 111 H 0.04 0.03 -0.20 -0.55 8.46 7.78 3jy6A1 ARG 111 HA 0.02 0.09 0.39 -0.75 4.34 4.09 3jy6A1 ARG 111 HB2 0.04 -0.04 0.14 -0.04 1.90 2.00 3jy6A1 ARG 111 HB3 0.07 0.25 0.25 -0.04 1.80 2.32 3jy6A1 ARG 111 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 3jy6A1 ARG 111 HG3 0.04 -0.03 -0.14 -0.04 1.67 1.50 3jy6A1 ARG 111 HD2 0.03 -0.06 0.09 -0.04 3.22 3.24 3jy6A1 ARG 111 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 3jy6A1 GLU 112 H 0.07 0.43 -0.20 -0.55 8.60 8.35 3jy6A1 GLU 112 HA -0.00 0.02 0.33 -0.75 4.29 3.88 3jy6A1 GLU 112 HB2 0.11 -0.01 0.12 -0.04 2.09 2.28 3jy6A1 GLU 112 HB3 0.09 0.18 0.12 -0.04 1.99 2.34 3jy6A1 GLU 112 HG2 0.00 0.07 -0.18 -0.04 2.34 2.19 3jy6A1 GLU 112 HG3 -0.04 0.01 -0.00 -0.04 2.34 2.26 3jy6A1 LYS 113 H 0.02 0.31 -0.36 -0.55 8.42 7.83 3jy6A1 LYS 113 HA -0.02 0.00 0.37 -0.75 4.32 3.91 3jy6A1 LYS 113 HB2 0.01 0.15 0.18 -0.04 1.87 2.17 3jy6A1 LYS 113 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.76 3jy6A1 LYS 113 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3jy6A1 LYS 113 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 3jy6A1 LYS 113 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 3jy6A1 LYS 113 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 3jy6A1 LYS 113 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 3jy6A1 LYS 113 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3jy6A1 THR 114 H -0.00 0.41 -0.15 -0.55 8.28 7.99 3jy6A1 THR 114 HA -0.01 0.09 0.49 -0.75 4.39 4.20 3jy6A1 THR 114 HB 0.00 0.01 0.08 -0.04 4.32 4.37 3jy6A1 THR 114 HG23 0.01 0.02 0.09 -0.04 1.22 1.30 3jy6A1 LEU 115 H -0.04 0.40 -0.25 -0.55 8.37 7.93 3jy6A1 LEU 115 HA -0.08 0.06 0.40 -0.75 4.35 3.98 3jy6A1 LEU 115 HB2 -0.12 0.10 0.12 -0.04 1.64 1.70 3jy6A1 LEU 115 HB3 -0.29 -0.05 -0.05 -0.04 1.64 1.20 3jy6A1 LEU 115 HG 0.01 0.22 -0.05 -0.04 1.64 1.78 3jy6A1 LEU 115 HD13 0.07 -0.01 -0.25 -0.04 0.93 0.70 3jy6A1 LEU 115 HD23 0.16 0.00 -0.04 -0.04 0.89 0.96 3jy6A1 LEU 116 H -0.12 0.58 -0.09 -0.55 8.37 8.19 3jy6A1 LEU 116 HA -0.25 0.00 0.36 -0.75 4.35 3.71 3jy6A1 LEU 116 HB2 -0.09 0.12 0.12 -0.04 1.64 1.75 3jy6A1 LEU 116 HB3 -0.11 0.01 -0.07 -0.04 1.64 1.43 3jy6A1 LEU 116 HG -0.14 0.01 -0.03 -0.04 1.64 1.44 3jy6A1 LEU 116 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.66 3jy6A1 LEU 116 HD23 -0.18 -0.01 -0.06 -0.04 0.89 0.60 3jy6A1 ARG 117 H -0.07 0.49 -0.23 -0.55 8.46 8.10 3jy6A1 ARG 117 HA -0.04 0.08 0.36 -0.75 4.34 4.00 3jy6A1 ARG 117 HB2 -0.02 0.05 0.13 -0.04 1.90 2.02 3jy6A1 ARG 117 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.77 3jy6A1 ARG 117 HG2 -0.02 0.02 0.03 -0.04 1.67 1.66 3jy6A1 ARG 117 HG3 -0.03 0.17 0.06 -0.04 1.67 1.84 3jy6A1 ARG 117 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3jy6A1 ARG 117 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3jy6A1 ALA 118 H -0.07 0.34 -0.44 -0.55 8.40 7.68 3jy6A1 ALA 118 HA 0.02 0.08 0.47 -0.75 4.34 4.16 3jy6A1 ALA 118 HB3 0.00 0.02 0.07 -0.04 1.41 1.47 3jy6A1 ILE 119 H -0.22 0.55 -0.06 -0.55 8.25 7.98 3jy6A1 ILE 119 HA -0.17 0.01 0.34 -0.75 4.18 3.61 3jy6A1 ILE 119 HB -0.33 0.05 0.13 -0.04 1.89 1.70 3jy6A1 ILE 119 HG12 -1.36 -0.04 -0.04 -0.04 1.49 0.00 3jy6A1 ILE 119 HG13 -0.92 0.11 0.00 -0.04 1.21 0.36 3jy6A1 ILE 119 HG23 -0.29 -0.02 -0.15 -0.04 0.93 0.44 3jy6A1 ILE 119 HD13 -1.03 -0.05 -0.22 -0.04 0.88 -0.46 3jy6A1 GLY 120 H -0.05 0.45 -0.35 -0.55 8.43 7.93 3jy6A1 GLY 120 HA2 0.03 0.05 0.57 -0.51 4.01 4.16 3jy6A1 GLY 120 HA3 0.00 0.09 0.28 -0.51 4.01 3.88 3jy6A1 SER 121 H 0.04 0.31 -0.38 -0.55 8.46 7.88 3jy6A1 SER 121 HA 0.05 0.20 0.91 -0.75 4.49 4.89 3jy6A1 SER 121 HB2 0.04 -0.06 0.21 -0.04 3.95 4.09 3jy6A1 SER 121 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 3jy6A1 ARG 122 H 0.13 0.04 -0.31 -0.55 8.46 7.77 3jy6A1 ARG 122 HA 0.05 0.14 0.73 -0.75 4.34 4.50 3jy6A1 ARG 122 HB2 0.31 0.16 -0.05 -0.04 1.90 2.27 3jy6A1 ARG 122 HB3 0.12 -0.04 -0.03 -0.04 1.80 1.81 3jy6A1 ARG 122 HG2 0.10 0.10 -0.13 -0.04 1.67 1.70 3jy6A1 ARG 122 HG3 0.19 -0.09 -0.07 -0.04 1.67 1.66 3jy6A1 ARG 122 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 3jy6A1 ARG 122 HD3 0.04 0.05 0.12 -0.04 3.22 3.39 3jy6A1 GLY 123 H 0.09 0.01 -0.08 -0.55 8.43 7.90 3jy6A1 GLY 123 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 3jy6A1 GLY 123 HA3 -0.02 0.05 0.45 -0.51 4.01 3.98 3jy6A1 PHE 124 H 0.25 0.25 0.19 -0.55 8.34 8.48 3jy6A1 PHE 124 HA 0.05 0.11 0.83 -0.75 4.62 4.85 3jy6A1 PHE 124 HB2 -0.01 0.08 0.13 -0.04 3.15 3.30 3jy6A1 PHE 124 HB3 0.02 -0.06 0.11 -0.04 3.06 3.09 3jy6A1 PHE 124 HD2 0.07 0.04 -0.26 -0.04 7.28 7.09 3jy6A1 PHE 124 HE2 0.15 0.00 -0.17 -0.04 7.38 7.33 3jy6A1 PHE 124 HZ 0.24 -0.03 -0.11 -0.04 7.32 7.38 3jy6A1 ASP 125 H 0.15 0.71 0.32 -0.55 8.40 9.03 3jy6A1 ASP 125 HA 0.07 0.26 0.88 -0.75 4.63 5.08 3jy6A1 ASP 125 HB2 0.18 -0.02 -0.01 -0.04 2.71 2.81 3jy6A1 ASP 125 HB3 0.10 0.07 0.15 -0.04 2.70 2.98 3jy6A1 GLY 126 H 0.12 0.15 -0.01 -0.55 8.43 8.14 3jy6A1 GLY 126 HA2 -0.04 0.25 0.46 -0.51 4.01 4.17 3jy6A1 GLY 126 HA3 -0.04 0.02 0.25 -0.51 4.01 3.72 3jy6A1 LEU 127 H -0.13 0.62 0.22 -0.55 8.37 8.53 3jy6A1 LEU 127 HA -0.12 0.27 1.02 -0.75 4.35 4.76 3jy6A1 LEU 127 HB2 -0.19 0.03 -0.14 -0.04 1.64 1.29 3jy6A1 LEU 127 HB3 -0.26 0.08 0.07 -0.04 1.64 1.49 3jy6A1 LEU 127 HG -0.30 -0.08 -0.40 -0.04 1.64 0.82 3jy6A1 LEU 127 HD13 -0.22 0.01 -0.11 -0.04 0.93 0.56 3jy6A1 LEU 127 HD23 -0.30 -0.01 -0.11 -0.04 0.89 0.43 3jy6A1 ILE 128 H -0.09 0.71 0.32 -0.55 8.25 8.64 3jy6A1 ILE 128 HA -0.14 0.28 0.99 -0.75 4.18 4.56 3jy6A1 ILE 128 HB -0.03 -0.07 0.14 -0.04 1.89 1.89 3jy6A1 ILE 128 HG12 -0.09 0.09 -0.15 -0.04 1.49 1.31 3jy6A1 ILE 128 HG13 -0.06 0.01 -0.29 -0.04 1.21 0.83 3jy6A1 ILE 128 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 3jy6A1 ILE 128 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.57 3jy6A1 LEU 129 H -0.16 0.90 0.38 -0.55 8.37 8.94 3jy6A1 LEU 129 HA -0.11 0.11 1.07 -0.75 4.35 4.67 3jy6A1 LEU 129 HB2 -0.26 0.06 -0.08 -0.04 1.64 1.32 3jy6A1 LEU 129 HB3 -0.12 0.00 0.17 -0.04 1.64 1.65 3jy6A1 LEU 129 HG -0.04 -0.18 -0.15 -0.04 1.64 1.23 3jy6A1 LEU 129 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.70 3jy6A1 LEU 129 HD23 0.02 0.04 -0.11 -0.04 0.89 0.80 3jy6A1 GLN 130 H -0.08 0.69 0.24 -0.55 8.47 8.78 3jy6A1 GLN 130 HA 0.00 0.36 0.97 -0.75 4.36 4.94 3jy6A1 GLN 130 HB2 0.01 0.03 -0.08 -0.04 2.15 2.07 3jy6A1 GLN 130 HB3 -0.01 -0.10 0.23 -0.04 2.02 2.11 3jy6A1 GLN 130 HG2 0.13 0.27 0.08 -0.04 2.40 2.84 3jy6A1 GLN 130 HG3 0.18 -0.03 -0.02 -0.04 2.39 2.49 3jy6A1 GLN 130 HE21 0.04 -0.15 0.10 -0.04 6.97 6.93 3jy6A1 GLN 130 HE22 0.04 0.21 0.06 -0.04 7.69 7.97 3jy6A1 SER 131 H -0.10 0.17 -0.22 -0.55 8.46 7.77 3jy6A1 SER 131 HA -0.55 0.12 0.77 -0.75 4.49 4.08 3jy6A1 SER 131 HB2 -0.36 -0.24 0.11 -0.04 3.95 3.41 3jy6A1 SER 131 HB3 -0.44 0.02 -0.25 -0.04 3.93 3.23 3jy6A1 PHE 132 H -0.62 0.06 0.08 -0.55 8.34 7.31 3jy6A1 PHE 132 HA 0.02 0.23 0.60 -0.75 4.62 4.72 3jy6A1 PHE 132 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 3jy6A1 PHE 132 HB3 0.01 0.07 0.08 -0.04 3.06 3.18 3jy6A1 PHE 132 HD2 0.01 0.06 -0.09 -0.04 7.28 7.21 3jy6A1 PHE 132 HE2 0.00 -0.02 -0.10 -0.04 7.38 7.22 3jy6A1 PHE 132 HZ 0.00 -0.02 0.04 -0.04 7.32 7.30 3jy6A1 SER 133 H 0.07 -0.02 -0.08 -0.55 8.46 7.89 3jy6A1 SER 133 HA 0.10 -0.02 0.40 -0.75 4.49 4.21 3jy6A1 SER 133 HB2 0.04 -0.02 0.01 -0.04 3.95 3.94 3jy6A1 SER 133 HB3 0.07 0.10 -0.07 -0.04 3.93 3.99 3jy6A1 ASN 134 H 0.08 0.03 0.22 -0.55 8.53 8.31 3jy6A1 ASN 134 HA 0.09 0.23 0.61 -0.75 4.76 4.94 3jy6A1 ASN 134 HB2 0.04 -0.14 0.13 -0.04 2.88 2.86 3jy6A1 ASN 134 HB3 0.01 0.06 0.19 -0.04 2.79 3.01 3jy6A1 ASN 134 HD21 0.03 0.04 0.05 -0.04 7.03 7.11 3jy6A1 ASN 134 HD22 0.03 -0.06 0.07 -0.04 7.74 7.74 3jy6A1 PRO 135 HA 0.33 0.09 0.45 -0.51 4.44 4.79 3jy6A1 PRO 135 HB2 -0.18 0.05 0.08 -0.04 2.28 2.19 3jy6A1 PRO 135 HB3 -0.48 0.10 0.09 -0.04 2.02 1.69 3jy6A1 PRO 135 HG2 -0.42 0.15 0.10 -0.04 2.03 1.82 3jy6A1 PRO 135 HG3 -0.70 0.05 0.05 -0.04 2.03 1.40 3jy6A1 PRO 135 HD2 -0.08 0.12 0.22 -0.04 3.68 3.90 3jy6A1 PRO 135 HD3 -0.03 0.16 0.22 -0.04 3.65 3.96 3jy6A1 GLN 136 H 0.01 0.14 -0.14 -0.55 8.47 7.94 3jy6A1 GLN 136 HA 0.02 0.14 0.38 -0.75 4.36 4.14 3jy6A1 GLN 136 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 3jy6A1 GLN 136 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 3jy6A1 GLN 136 HG2 0.01 0.00 0.01 -0.04 2.40 2.38 3jy6A1 GLN 136 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 3jy6A1 GLN 136 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3jy6A1 GLN 136 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 3jy6A1 THR 137 H 0.05 0.09 -0.34 -0.55 8.28 7.54 3jy6A1 THR 137 HA 0.01 0.12 0.43 -0.75 4.39 4.21 3jy6A1 THR 137 HB 0.06 0.10 0.07 -0.04 4.32 4.51 3jy6A1 THR 137 HG23 0.01 0.01 -0.11 -0.04 1.22 1.08 3jy6A1 VAL 138 H 0.13 0.36 -0.13 -0.55 8.24 8.06 3jy6A1 VAL 138 HA -0.01 0.04 0.40 -0.75 4.13 3.80 3jy6A1 VAL 138 HB 0.48 0.06 0.03 -0.04 2.12 2.65 3jy6A1 VAL 138 HG13 -0.19 0.00 -0.09 -0.04 0.97 0.65 3jy6A1 VAL 138 HG23 0.06 0.02 -0.12 -0.04 0.95 0.87 3jy6A1 GLN 139 H 0.08 0.47 -0.31 -0.55 8.47 8.18 3jy6A1 GLN 139 HA 0.04 -0.00 0.52 -0.75 4.36 4.17 3jy6A1 GLN 139 HB2 0.09 0.02 0.06 -0.04 2.15 2.27 3jy6A1 GLN 139 HB3 0.04 0.03 0.15 -0.04 2.02 2.21 3jy6A1 GLN 139 HG2 0.05 -0.01 -0.05 -0.04 2.40 2.35 3jy6A1 GLN 139 HG3 0.07 0.04 -0.27 -0.04 2.39 2.18 3jy6A1 GLN 139 HE21 0.12 0.10 -0.12 -0.04 6.97 7.02 3jy6A1 GLN 139 HE22 0.16 0.02 -0.08 -0.04 7.69 7.75 3jy6A1 GLU 140 H -0.02 0.46 -0.04 -0.55 8.60 8.45 3jy6A1 GLU 140 HA -0.04 0.06 0.34 -0.75 4.29 3.89 3jy6A1 GLU 140 HB2 -0.01 0.19 0.24 -0.04 2.09 2.46 3jy6A1 GLU 140 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 3jy6A1 GLU 140 HG2 0.04 -0.00 0.06 -0.04 2.34 2.40 3jy6A1 GLU 140 HG3 0.04 -0.02 0.05 -0.04 2.34 2.38 3jy6A1 ILE 141 H -0.16 0.16 -0.52 -0.55 8.25 7.19 3jy6A1 ILE 141 HA -0.15 0.19 0.82 -0.75 4.18 4.29 3jy6A1 ILE 141 HB -0.09 -0.02 0.06 -0.04 1.89 1.79 3jy6A1 ILE 141 HG12 -0.04 0.02 -0.06 -0.04 1.49 1.37 3jy6A1 ILE 141 HG13 -0.05 0.01 -0.07 -0.04 1.21 1.06 3jy6A1 ILE 141 HG23 -0.07 -0.01 -0.32 -0.04 0.93 0.49 3jy6A1 ILE 141 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.76 3jy6A1 LEU 142 H -0.18 0.34 0.03 -0.55 8.37 8.02 3jy6A1 LEU 142 HA -0.06 0.23 0.79 -0.75 4.35 4.56 3jy6A1 LEU 142 HB2 -0.08 0.07 0.12 -0.04 1.64 1.71 3jy6A1 LEU 142 HB3 -0.05 -0.05 0.09 -0.04 1.64 1.59 3jy6A1 LEU 142 HG -0.11 -0.08 -0.01 -0.04 1.64 1.40 3jy6A1 LEU 142 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 3jy6A1 LEU 142 HD23 -0.08 0.07 -0.14 -0.04 0.89 0.70 3jy6A1 HIS 143 H -0.32 0.40 0.04 -0.55 8.41 7.98 3jy6A1 HIS 143 HA 0.04 0.06 0.35 -0.75 4.63 4.32 3jy6A1 HIS 143 HB2 0.02 0.14 -0.10 -0.04 3.26 3.28 3jy6A1 HIS 143 HB3 0.02 -0.05 0.13 -0.04 3.20 3.26 3jy6A1 HIS 143 HD2 0.01 0.05 -0.26 -0.04 6.97 6.72 3jy6A1 HIS 143 HE1 0.01 -0.10 0.02 -0.04 7.75 7.64 3jy6A1 GLN 144 H 0.04 0.03 -0.23 -0.55 8.47 7.77 3jy6A1 GLN 144 HA 0.05 0.02 0.21 -0.75 4.36 3.89 3jy6A1 GLN 144 HB2 0.08 0.17 -0.28 -0.04 2.15 2.09 3jy6A1 GLN 144 HB3 0.07 0.03 0.14 -0.04 2.02 2.22 3jy6A1 GLN 144 HG2 0.14 0.00 -0.02 -0.04 2.40 2.48 3jy6A1 GLN 144 HG3 0.11 -0.11 -0.13 -0.04 2.39 2.22 3jy6A1 GLN 144 HE21 0.06 -0.00 -0.04 -0.04 6.97 6.95 3jy6A1 GLN 144 HE22 0.09 -0.07 -0.07 -0.04 7.69 7.60 3jy6A1 GLN 145 H 0.05 0.32 -0.33 -0.55 8.47 7.95 3jy6A1 GLN 145 HA 0.04 0.08 0.47 -0.75 4.36 4.20 3jy6A1 GLN 145 HB2 0.04 -0.05 0.12 -0.04 2.15 2.22 3jy6A1 GLN 145 HB3 0.06 0.13 0.13 -0.04 2.02 2.30 3jy6A1 GLN 145 HG2 0.02 -0.10 0.10 -0.04 2.40 2.38 3jy6A1 GLN 145 HG3 0.02 0.01 -0.20 -0.04 2.39 2.18 3jy6A1 GLN 145 HE21 0.05 0.19 0.21 -0.04 6.97 7.38 3jy6A1 GLN 145 HE22 0.04 -0.00 0.05 -0.04 7.69 7.74 3jy6A1 MET 146 H -0.00 -0.02 -0.23 -0.55 8.47 7.67 3jy6A1 MET 146 HA 0.00 0.31 0.88 -0.75 4.52 4.97 3jy6A1 MET 146 HB2 -0.01 0.11 -0.31 -0.04 2.15 1.90 3jy6A1 MET 146 HB3 0.01 0.07 -0.26 -0.04 2.03 1.81 3jy6A1 MET 146 HG2 -0.05 -0.12 -0.10 -0.04 2.63 2.31 3jy6A1 MET 146 HG3 -0.09 0.09 -0.34 -0.04 2.56 2.18 3jy6A1 MET 146 HE3 0.03 0.04 -0.10 -0.04 2.10 2.03 3jy6A1 PRO 147 HA -0.02 0.05 0.48 -0.51 4.44 4.44 3jy6A1 PRO 147 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 3jy6A1 PRO 147 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 3jy6A1 PRO 147 HG2 -0.06 -0.09 0.17 -0.04 2.03 2.01 3jy6A1 PRO 147 HG3 -0.04 0.08 0.03 -0.04 2.03 2.05 3jy6A1 PRO 147 HD2 -0.01 0.26 0.25 -0.04 3.68 4.13 3jy6A1 PRO 147 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 3jy6A1 VAL 148 H -0.08 0.23 0.25 -0.55 8.24 8.09 3jy6A1 VAL 148 HA -0.31 0.30 1.06 -0.75 4.13 4.43 3jy6A1 VAL 148 HB -0.78 -0.03 0.03 -0.04 2.12 1.30 3jy6A1 VAL 148 HG13 -1.46 -0.04 -0.16 -0.04 0.97 -0.73 3jy6A1 VAL 148 HG23 -0.43 0.03 -0.18 -0.04 0.95 0.33 3jy6A1 VAL 149 H -0.31 0.56 0.39 -0.55 8.24 8.34 3jy6A1 VAL 149 HA -0.03 0.33 0.85 -0.75 4.13 4.53 3jy6A1 VAL 149 HB -0.09 -0.09 0.10 -0.04 2.12 2.00 3jy6A1 VAL 149 HG13 0.00 0.01 -0.11 -0.04 0.97 0.83 3jy6A1 VAL 149 HG23 -0.04 0.01 -0.19 -0.04 0.95 0.69 3jy6A1 SER 150 H 0.18 0.60 0.29 -0.55 8.46 8.98 3jy6A1 SER 150 HA -0.01 0.17 1.09 -0.75 4.49 4.99 3jy6A1 SER 150 HB2 0.64 0.03 0.01 -0.04 3.95 4.58 3jy6A1 SER 150 HB3 0.28 -0.09 0.04 -0.04 3.93 4.12 3jy6A1 VAL 151 H 0.04 0.76 0.42 -0.55 8.24 8.92 3jy6A1 VAL 151 HA 0.07 0.25 1.16 -0.75 4.13 4.85 3jy6A1 VAL 151 HB 0.05 -0.06 -0.03 -0.04 2.12 2.04 3jy6A1 VAL 151 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 3jy6A1 VAL 151 HG23 -0.00 0.02 -0.30 -0.04 0.95 0.63 3jy6A1 ASP 152 H 0.10 0.73 0.44 -0.55 8.40 9.12 3jy6A1 ASP 152 HA 0.08 -0.09 0.44 -0.75 4.63 4.31 3jy6A1 ASP 152 HB2 0.34 -0.01 -0.08 -0.04 2.71 2.93 3jy6A1 ASP 152 HB3 0.12 0.18 0.05 -0.04 2.70 3.01 3jy6A1 ARG 153 H 0.06 0.04 -0.16 -0.55 8.46 7.84 3jy6A1 ARG 153 HA 0.02 0.26 1.09 -0.75 4.34 4.96 3jy6A1 ARG 153 HB2 0.08 -0.04 -0.09 -0.04 1.90 1.81 3jy6A1 ARG 153 HB3 0.06 0.01 -0.15 -0.04 1.80 1.67 3jy6A1 ARG 153 HG2 0.04 0.10 -0.23 -0.04 1.67 1.54 3jy6A1 ARG 153 HG3 0.08 0.05 -0.06 -0.04 1.67 1.69 3jy6A1 ARG 153 HD2 0.03 -0.08 0.04 -0.04 3.22 3.18 3jy6A1 ARG 153 HD3 0.04 0.29 0.00 -0.04 3.22 3.51 3jy6A1 GLU 154 H 0.04 0.01 0.01 -0.55 8.60 8.11 3jy6A1 GLU 154 HA 0.02 0.05 0.26 -0.75 4.29 3.87 3jy6A1 GLU 154 HB2 0.01 -0.11 -0.23 -0.04 2.09 1.72 3jy6A1 GLU 154 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 3jy6A1 GLU 154 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 3jy6A1 GLU 154 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 3jy6A1 MET 155 H 0.02 0.04 -0.14 -0.55 8.47 7.85 3jy6A1 MET 155 HA -0.00 0.14 0.67 -0.75 4.52 4.57 3jy6A1 MET 155 HB2 0.03 -0.08 -0.09 -0.04 2.15 1.97 3jy6A1 MET 155 HB3 -0.03 -0.00 -0.05 -0.04 2.03 1.90 3jy6A1 MET 155 HG2 -0.05 0.13 -0.03 -0.04 2.63 2.64 3jy6A1 MET 155 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.50 3jy6A1 MET 155 HE3 0.14 -0.01 -0.06 -0.04 2.10 2.13 3jy6A1 ASP 156 H -0.03 0.15 0.12 -0.55 8.40 8.09 3jy6A1 ASP 156 HA -0.03 0.13 0.77 -0.75 4.63 4.74 3jy6A1 ASP 156 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 3jy6A1 ASP 156 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 3jy6A1 ALA 157 H -0.05 0.14 0.13 -0.55 8.40 8.08 3jy6A1 ALA 157 HA -0.07 0.08 0.29 -0.75 4.34 3.89 3jy6A1 ALA 157 HB3 -0.07 0.04 -0.01 -0.04 1.41 1.34 3jy6A1 CYS 158 H -0.11 0.03 -0.31 -0.55 8.50 7.56 3jy6A1 CYS 158 HA -0.34 0.06 0.38 -0.75 4.58 3.92 3jy6A1 CYS 158 HB2 -0.13 -0.06 -0.12 -0.04 2.97 2.62 3jy6A1 CYS 158 HB3 -0.13 0.09 -0.02 -0.04 2.97 2.87 3jy6A1 PRO 159 HA -0.19 0.14 0.51 -0.51 4.44 4.39 3jy6A1 PRO 159 HB2 -0.21 0.04 0.03 -0.04 2.28 2.11 3jy6A1 PRO 159 HB3 -0.27 0.02 0.10 -0.04 2.02 1.83 3jy6A1 PRO 159 HG2 -1.88 0.02 0.02 -0.04 2.03 0.15 3jy6A1 PRO 159 HG3 -0.86 -0.06 0.07 -0.04 2.03 1.14 3jy6A1 PRO 159 HD2 -1.06 -0.01 0.20 -0.04 3.68 2.77 3jy6A1 PRO 159 HD3 -0.51 0.19 0.24 -0.04 3.65 3.54 3jy6A1 TRP 160 H -0.82 -0.01 -0.19 -0.55 7.97 6.41 3jy6A1 TRP 160 HA -0.01 0.30 0.94 -0.75 4.62 5.10 3jy6A1 TRP 160 HB2 -0.01 0.37 0.13 -0.04 3.23 3.68 3jy6A1 TRP 160 HB3 -0.01 -0.02 0.00 -0.04 3.23 3.17 3jy6A1 TRP 160 HD1 -0.01 0.14 -0.24 -0.04 7.22 7.07 3jy6A1 TRP 160 HE1 -0.01 -0.08 -0.10 -0.04 10.20 9.96 3jy6A1 TRP 160 HE3 -0.01 0.12 -0.12 -0.04 7.59 7.53 3jy6A1 TRP 160 HZ2 -0.02 0.01 -0.16 -0.04 7.44 7.23 3jy6A1 TRP 160 HZ3 -0.02 0.03 -0.09 -0.04 7.13 7.01 3jy6A1 TRP 160 HH2 -0.03 -0.10 -0.09 -0.04 7.19 6.94 3jy6A1 PRO 161 HA 0.09 0.12 0.52 -0.51 4.44 4.66 3jy6A1 PRO 161 HB2 0.07 -0.09 0.04 -0.04 2.28 2.26 3jy6A1 PRO 161 HB3 0.06 0.06 0.14 -0.04 2.02 2.24 3jy6A1 PRO 161 HG2 0.06 -0.01 0.06 -0.04 2.03 2.10 3jy6A1 PRO 161 HG3 0.07 0.26 -0.12 -0.04 2.03 2.19 3jy6A1 PRO 161 HD2 0.17 0.28 0.35 -0.04 3.68 4.43 3jy6A1 PRO 161 HD3 0.18 0.16 0.26 -0.04 3.65 4.21 3jy6A1 GLN 162 H 0.07 0.63 0.34 -0.55 8.47 8.97 3jy6A1 GLN 162 HA 0.13 0.27 1.14 -0.75 4.36 5.14 3jy6A1 GLN 162 HB2 0.06 -0.05 -0.03 -0.04 2.15 2.09 3jy6A1 GLN 162 HB3 0.08 -0.17 -0.09 -0.04 2.02 1.80 3jy6A1 GLN 162 HG2 0.18 -0.06 -0.11 -0.04 2.40 2.37 3jy6A1 GLN 162 HG3 0.11 0.29 -0.38 -0.04 2.39 2.37 3jy6A1 GLN 162 HE21 -0.00 0.17 0.01 -0.04 6.97 7.11 3jy6A1 GLN 162 HE22 0.01 0.08 -0.14 -0.04 7.69 7.60 3jy6A1 VAL 163 H 0.07 0.58 0.38 -0.55 8.24 8.72 3jy6A1 VAL 163 HA 0.05 0.28 1.05 -0.75 4.13 4.76 3jy6A1 VAL 163 HB 0.04 -0.07 0.26 -0.04 2.12 2.30 3jy6A1 VAL 163 HG13 0.03 0.02 0.01 -0.04 0.97 1.00 3jy6A1 VAL 163 HG23 0.02 0.02 -0.17 -0.04 0.95 0.77 3jy6A1 VAL 164 H 0.06 0.75 0.33 -0.55 8.24 8.83 3jy6A1 VAL 164 HA 0.08 0.02 1.06 -0.75 4.13 4.54 3jy6A1 VAL 164 HB 0.05 -0.06 0.15 -0.04 2.12 2.22 3jy6A1 VAL 164 HG13 0.05 -0.04 -0.22 -0.04 0.97 0.72 3jy6A1 VAL 164 HG23 0.05 0.04 -0.27 -0.04 0.95 0.72 3jy6A1 THR 165 H 0.07 0.07 0.21 -0.55 8.28 8.08 3jy6A1 THR 165 HA 0.10 0.45 0.79 -0.75 4.39 4.97 3jy6A1 THR 165 HB 0.09 -0.09 0.05 -0.04 4.32 4.33 3jy6A1 THR 165 HG23 0.19 0.03 -0.12 -0.04 1.22 1.27 3jy6A1 ASP 166 H 0.11 0.26 0.02 -0.55 8.40 8.24 3jy6A1 ASP 166 HA 0.10 0.14 0.52 -0.75 4.63 4.63 3jy6A1 ASP 166 HB2 0.10 -0.02 0.13 -0.04 2.71 2.88 3jy6A1 ASP 166 HB3 0.08 0.13 0.04 -0.04 2.70 2.91 3jy6A1 ASN 167 H 0.10 0.54 -0.13 -0.55 8.53 8.49 3jy6A1 ASN 167 HA 0.17 0.04 0.23 -0.75 4.76 4.45 3jy6A1 ASN 167 HB2 0.06 0.01 0.08 -0.04 2.88 3.00 3jy6A1 ASN 167 HB3 0.00 0.07 -0.07 -0.04 2.79 2.75 3jy6A1 ASN 167 HD21 0.00 -0.12 0.03 -0.04 7.03 6.90 3jy6A1 ASN 167 HD22 0.03 0.08 0.08 -0.04 7.74 7.89 3jy6A1 PHE 168 H 0.24 0.09 -0.16 -0.55 8.34 7.95 3jy6A1 PHE 168 HA 0.04 0.26 0.43 -0.75 4.62 4.59 3jy6A1 PHE 168 HB2 0.02 0.02 0.06 -0.04 3.15 3.21 3jy6A1 PHE 168 HB3 0.03 -0.09 0.07 -0.04 3.06 3.04 3jy6A1 PHE 168 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 3jy6A1 PHE 168 HE2 -0.00 0.15 -0.18 -0.04 7.38 7.30 3jy6A1 PHE 168 HZ -0.00 0.08 -0.04 -0.04 7.32 7.32 3jy6A1 GLU 169 H 0.20 0.03 -0.14 -0.55 8.60 8.15 3jy6A1 GLU 169 HA -0.16 0.13 0.35 -0.75 4.29 3.85 3jy6A1 GLU 169 HB2 0.10 -0.07 0.09 -0.04 2.09 2.17 3jy6A1 GLU 169 HB3 0.05 0.07 -0.05 -0.04 1.99 2.02 3jy6A1 GLU 169 HG2 0.23 -0.07 0.02 -0.04 2.34 2.48 3jy6A1 GLU 169 HG3 0.10 0.05 0.01 -0.04 2.34 2.46 3jy6A1 ALA 170 H 0.10 0.62 -0.16 -0.55 8.40 8.42 3jy6A1 ALA 170 HA 0.05 0.08 0.38 -0.75 4.34 4.10 3jy6A1 ALA 170 HB3 0.18 -0.03 -0.03 -0.04 1.41 1.49 3jy6A1 ALA 171 H 0.16 0.43 -0.21 -0.55 8.40 8.24 3jy6A1 ALA 171 HA 0.33 -0.01 0.35 -0.75 4.34 4.26 3jy6A1 ALA 171 HB3 0.11 0.00 0.15 -0.04 1.41 1.63 3jy6A1 LYS 172 H -0.17 0.55 -0.11 -0.55 8.42 8.14 3jy6A1 LYS 172 HA -0.10 0.23 0.22 -0.75 4.32 3.92 3jy6A1 LYS 172 HB2 -0.66 -0.01 0.12 -0.04 1.87 1.29 3jy6A1 LYS 172 HB3 -0.31 -0.01 0.12 -0.04 1.79 1.54 3jy6A1 LYS 172 HG2 -0.11 -0.04 -0.25 -0.04 1.46 1.02 3jy6A1 LYS 172 HG3 -0.20 0.11 -0.11 -0.04 1.46 1.23 3jy6A1 LYS 172 HD2 -0.34 -0.06 -0.06 -0.04 1.69 1.19 3jy6A1 LYS 172 HD3 -0.16 -0.05 -0.05 -0.04 1.68 1.37 3jy6A1 LYS 172 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 3jy6A1 LYS 172 HE3 -0.01 0.10 -0.03 -0.04 2.99 3.01 3jy6A1 ALA 173 H -0.03 0.54 -0.21 -0.55 8.40 8.15 3jy6A1 ALA 173 HA -0.01 0.05 0.43 -0.75 4.34 4.06 3jy6A1 ALA 173 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 3jy6A1 ALA 174 H 0.07 0.48 -0.25 -0.55 8.40 8.15 3jy6A1 ALA 174 HA 0.03 0.01 0.38 -0.75 4.34 4.01 3jy6A1 ALA 174 HB3 0.11 0.01 0.03 -0.04 1.41 1.52 3jy6A1 THR 175 H 0.20 0.61 -0.17 -0.55 8.28 8.37 3jy6A1 THR 175 HA 0.29 -0.02 0.31 -0.75 4.39 4.22 3jy6A1 THR 175 HB 0.09 0.17 0.07 -0.04 4.32 4.61 3jy6A1 THR 175 HG23 0.11 0.03 -0.25 -0.04 1.22 1.06 3jy6A1 THR 176 H 0.07 0.55 -0.17 -0.55 8.28 8.18 3jy6A1 THR 176 HA 0.05 0.08 0.41 -0.75 4.39 4.18 3jy6A1 THR 176 HB 0.01 0.06 0.19 -0.04 4.32 4.54 3jy6A1 THR 176 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.07 3jy6A1 ALA 177 H 0.02 0.55 -0.22 -0.55 8.40 8.20 3jy6A1 ALA 177 HA -0.06 -0.00 0.37 -0.75 4.34 3.90 3jy6A1 ALA 177 HB3 -0.16 0.02 0.06 -0.04 1.41 1.29 3jy6A1 PHE 178 H 0.15 0.43 -0.32 -0.55 8.34 8.04 3jy6A1 PHE 178 HA 0.09 0.02 0.46 -0.75 4.62 4.44 3jy6A1 PHE 178 HB2 0.02 0.12 0.11 -0.04 3.15 3.36 3jy6A1 PHE 178 HB3 0.06 -0.02 -0.10 -0.04 3.06 2.96 3jy6A1 PHE 178 HD2 -0.22 0.12 -0.10 -0.04 7.28 7.04 3jy6A1 PHE 178 HE2 -0.29 -0.05 -0.09 -0.04 7.38 6.91 3jy6A1 PHE 178 HZ -0.20 0.06 -0.03 -0.04 7.32 7.11 3jy6A1 ARG 179 H 0.17 0.59 -0.08 -0.55 8.46 8.58 3jy6A1 ARG 179 HA 0.15 0.21 0.30 -0.75 4.34 4.24 3jy6A1 ARG 179 HB2 0.08 0.09 0.19 -0.04 1.90 2.22 3jy6A1 ARG 179 HB3 0.06 -0.09 -0.04 -0.04 1.80 1.69 3jy6A1 ARG 179 HG2 0.13 0.04 0.03 -0.04 1.67 1.83 3jy6A1 ARG 179 HG3 0.08 0.14 -0.00 -0.04 1.67 1.85 3jy6A1 ARG 179 HD2 0.07 -0.07 0.01 -0.04 3.22 3.19 3jy6A1 ARG 179 HD3 0.08 -0.09 0.14 -0.04 3.22 3.31 3jy6A1 GLN 180 H 0.05 0.51 -0.21 -0.55 8.47 8.27 3jy6A1 GLN 180 HA 0.02 0.01 0.37 -0.75 4.36 4.00 3jy6A1 GLN 180 HB2 -0.01 0.14 0.06 -0.04 2.15 2.30 3jy6A1 GLN 180 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.99 3jy6A1 GLN 180 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 3jy6A1 GLN 180 HG3 0.02 0.33 0.12 -0.04 2.39 2.81 3jy6A1 GLN 180 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 3jy6A1 GLN 180 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3jy6A1 GLN 181 H 0.08 0.29 -0.74 -0.55 8.47 7.56 3jy6A1 GLN 181 HA -0.00 0.13 0.74 -0.75 4.36 4.47 3jy6A1 GLN 181 HB2 0.29 0.07 0.05 -0.04 2.15 2.51 3jy6A1 GLN 181 HB3 0.11 -0.04 0.13 -0.04 2.02 2.17 3jy6A1 GLN 181 HG2 -0.02 -0.03 -0.13 -0.04 2.40 2.18 3jy6A1 GLN 181 HG3 -0.06 0.19 0.03 -0.04 2.39 2.52 3jy6A1 GLN 181 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.86 3jy6A1 GLN 181 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.60 3jy6A1 GLY 182 H 0.01 0.58 -0.37 -0.55 8.43 8.11 3jy6A1 GLY 182 HA2 -0.06 -0.02 0.29 -0.51 4.01 3.71 3jy6A1 GLY 182 HA3 -0.20 0.17 0.81 -0.51 4.01 4.29 3jy6A1 TYR 183 H 0.05 0.31 -0.23 -0.55 8.29 7.87 3jy6A1 TYR 183 HA 0.06 0.03 0.28 -0.75 4.56 4.18 3jy6A1 TYR 183 HB2 0.17 0.04 -0.14 -0.04 3.06 3.09 3jy6A1 TYR 183 HB3 0.04 -0.07 -0.37 -0.04 2.98 2.55 3jy6A1 TYR 183 HD2 0.13 0.09 -0.27 -0.04 7.15 7.06 3jy6A1 TYR 183 HE2 0.06 -0.08 -0.35 -0.04 6.85 6.45 3jy6A1 GLN 184 H 0.10 0.25 0.32 -0.55 8.47 8.59 3jy6A1 GLN 184 HA 0.10 0.14 0.71 -0.75 4.36 4.55 3jy6A1 GLN 184 HB2 0.07 -0.04 0.10 -0.04 2.15 2.24 3jy6A1 GLN 184 HB3 0.06 -0.11 0.14 -0.04 2.02 2.07 3jy6A1 GLN 184 HG2 0.03 0.37 0.05 -0.04 2.40 2.81 3jy6A1 GLN 184 HG3 0.02 -0.07 0.10 -0.04 2.39 2.40 3jy6A1 GLN 184 HE21 0.03 0.01 -0.07 -0.04 6.97 6.89 3jy6A1 GLN 184 HE22 0.04 -0.00 -0.41 -0.04 7.69 7.28 3jy6A1 HIS 185 H 0.19 0.54 0.12 -0.55 8.41 8.72 3jy6A1 HIS 185 HA 0.04 0.28 0.94 -0.75 4.63 5.14 3jy6A1 HIS 185 HB2 0.03 -0.12 -0.01 -0.04 3.26 3.12 3jy6A1 HIS 185 HB3 0.04 0.21 -0.00 -0.04 3.20 3.40 3jy6A1 HIS 185 HD2 0.02 0.02 -0.27 -0.04 6.97 6.69 3jy6A1 HIS 185 HE1 -0.01 0.43 0.02 -0.04 7.75 8.15 3jy6A1 VAL 186 H 0.05 0.78 0.35 -0.55 8.24 8.87 3jy6A1 VAL 186 HA -0.12 0.19 1.02 -0.75 4.13 4.47 3jy6A1 VAL 186 HB 0.03 -0.06 0.06 -0.04 2.12 2.12 3jy6A1 VAL 186 HG13 0.09 -0.03 -0.19 -0.04 0.97 0.80 3jy6A1 VAL 186 HG23 0.07 0.04 -0.22 -0.04 0.95 0.79 3jy6A1 VAL 187 H -0.15 0.75 0.30 -0.55 8.24 8.60 3jy6A1 VAL 187 HA -0.09 0.15 0.88 -0.75 4.13 4.31 3jy6A1 VAL 187 HB -0.13 -0.04 0.13 -0.04 2.12 2.03 3jy6A1 VAL 187 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.65 3jy6A1 VAL 187 HG23 -0.31 0.02 -0.31 -0.04 0.95 0.32 3jy6A1 VAL 188 H 0.00 0.81 0.29 -0.55 8.24 8.79 3jy6A1 VAL 188 HA 0.06 0.23 0.78 -0.75 4.13 4.45 3jy6A1 VAL 188 HB -0.00 -0.08 0.19 -0.04 2.12 2.18 3jy6A1 VAL 188 HG13 -0.03 -0.03 -0.18 -0.04 0.97 0.69 3jy6A1 VAL 188 HG23 0.10 0.04 -0.08 -0.04 0.95 0.97 3jy6A1 LEU 189 H 0.10 0.71 0.32 -0.55 8.37 8.95 3jy6A1 LEU 189 HA -0.14 0.26 0.93 -0.75 4.35 4.65 3jy6A1 LEU 189 HB2 0.04 0.09 -0.08 -0.04 1.64 1.64 3jy6A1 LEU 189 HB3 0.12 -0.09 0.07 -0.04 1.64 1.70 3jy6A1 LEU 189 HG -0.25 -0.15 -0.18 -0.04 1.64 1.02 3jy6A1 LEU 189 HD13 -0.48 0.06 0.01 -0.04 0.93 0.48 3jy6A1 LEU 189 HD23 0.06 -0.00 -0.13 -0.04 0.89 0.78 3jy6A1 THR 190 H -0.24 0.71 0.27 -0.55 8.28 8.46 3jy6A1 THR 190 HA 0.19 -0.04 0.78 -0.75 4.39 4.56 3jy6A1 THR 190 HB -0.03 0.05 -0.32 -0.04 4.32 3.98 3jy6A1 THR 190 HG23 -0.16 0.01 -0.30 -0.04 1.22 0.72 3jy6A1 SER 191 H 0.26 0.07 0.15 -0.55 8.46 8.39 3jy6A1 SER 191 HA 0.17 0.26 0.75 -0.75 4.49 4.92 3jy6A1 SER 191 HB2 0.15 0.01 0.05 -0.04 3.95 4.13 3jy6A1 SER 191 HB3 0.17 -0.00 0.14 -0.04 3.93 4.20 3jy6A1 GLU 192 H 0.02 0.21 0.23 -0.55 8.60 8.52 3jy6A1 GLU 192 HA -0.06 0.00 0.33 -0.75 4.29 3.81 3jy6A1 GLU 192 HB2 -0.00 -0.03 0.16 -0.04 2.09 2.18 3jy6A1 GLU 192 HB3 -0.03 -0.04 0.02 -0.04 1.99 1.91 3jy6A1 GLU 192 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 3jy6A1 GLU 192 HG3 -0.01 0.08 0.05 -0.04 2.34 2.42 3jy6A1 LEU 193 H -0.09 0.14 0.14 -0.55 8.37 8.01 3jy6A1 LEU 193 HA -0.05 0.08 0.40 -0.75 4.35 4.02 3jy6A1 LEU 193 HB2 -0.11 -0.02 0.12 -0.04 1.64 1.58 3jy6A1 LEU 193 HB3 -0.06 0.07 -0.04 -0.04 1.64 1.56 3jy6A1 LEU 193 HG -0.22 -0.01 -0.02 -0.04 1.64 1.34 3jy6A1 LEU 193 HD13 -0.57 0.02 -0.05 -0.04 0.93 0.30 3jy6A1 LEU 193 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.56 3jy6A1 GLU 194 H -0.03 0.07 -0.05 -0.55 8.60 8.04 3jy6A1 GLU 194 HA -0.01 0.12 0.38 -0.75 4.29 4.03 3jy6A1 GLU 194 HB2 -0.02 0.02 0.09 -0.04 2.09 2.15 3jy6A1 GLU 194 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 3jy6A1 GLU 194 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 3jy6A1 GLU 194 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 3jy6A1 LEU 195 H -0.01 0.03 -0.41 -0.55 8.37 7.43 3jy6A1 LEU 195 HA -0.01 0.08 0.33 -0.75 4.35 3.99 3jy6A1 LEU 195 HB2 -0.00 0.12 0.05 -0.04 1.64 1.76 3jy6A1 LEU 195 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.58 3jy6A1 LEU 195 HG -0.03 0.04 0.07 -0.04 1.64 1.68 3jy6A1 LEU 195 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 3jy6A1 LEU 195 HD23 -0.02 -0.02 0.06 -0.04 0.89 0.86 3jy6A1 SER 196 H -0.00 0.50 -0.48 -0.55 8.46 7.93 3jy6A1 SER 196 HA 0.02 0.14 0.69 -0.75 4.49 4.59 3jy6A1 SER 196 HB2 0.03 0.16 -0.15 -0.04 3.95 3.95 3jy6A1 SER 196 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.86 3jy6A1 ARG 197 H 0.01 0.27 0.19 -0.55 8.46 8.38 3jy6A1 ARG 197 HA 0.01 0.13 0.55 -0.75 4.34 4.28 3jy6A1 ARG 197 HB2 0.01 0.18 0.18 -0.04 1.90 2.23 3jy6A1 ARG 197 HB3 0.00 0.01 0.13 -0.04 1.80 1.91 3jy6A1 ARG 197 HG2 0.01 -0.04 0.09 -0.04 1.67 1.69 3jy6A1 ARG 197 HG3 0.00 0.07 0.11 -0.04 1.67 1.81 3jy6A1 ARG 197 HD2 -0.00 0.00 0.05 -0.04 3.22 3.23 3jy6A1 ARG 197 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 3jy6A1 THR 198 H -0.01 0.12 -0.08 -0.55 8.28 7.77 3jy6A1 THR 198 HA -0.02 0.11 0.50 -0.75 4.39 4.22 3jy6A1 THR 198 HB -0.10 -0.02 -0.02 -0.04 4.32 4.14 3jy6A1 THR 198 HG23 -0.02 0.10 -0.16 -0.04 1.22 1.09 3jy6A1 ARG 199 H -0.03 0.11 -0.21 -0.55 8.46 7.78 3jy6A1 ARG 199 HA -0.09 0.06 0.43 -0.75 4.34 3.99 3jy6A1 ARG 199 HB2 -0.02 0.22 0.12 -0.04 1.90 2.18 3jy6A1 ARG 199 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 3jy6A1 ARG 199 HG2 -0.04 -0.04 -0.00 -0.04 1.67 1.55 3jy6A1 ARG 199 HG3 -0.03 -0.10 0.02 -0.04 1.67 1.52 3jy6A1 ARG 199 HD2 0.00 0.18 -0.09 -0.04 3.22 3.27 3jy6A1 ARG 199 HD3 0.02 0.04 -0.17 -0.04 3.22 3.07 3jy6A1 GLN 200 H 0.00 0.51 -0.10 -0.55 8.47 8.35 3jy6A1 GLN 200 HA 0.10 -0.01 0.33 -0.75 4.36 4.03 3jy6A1 GLN 200 HB2 0.02 0.03 0.17 -0.04 2.15 2.34 3jy6A1 GLN 200 HB3 0.05 -0.00 -0.02 -0.04 2.02 2.01 3jy6A1 GLN 200 HG2 0.04 -0.13 -0.03 -0.04 2.40 2.23 3jy6A1 GLN 200 HG3 0.01 0.35 0.16 -0.04 2.39 2.87 3jy6A1 GLN 200 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 3jy6A1 GLN 200 HE22 0.00 0.35 0.09 -0.04 7.69 8.10 3jy6A1 GLU 201 H 0.03 0.32 -0.52 -0.55 8.60 7.88 3jy6A1 GLU 201 HA 0.10 0.10 0.51 -0.75 4.29 4.24 3jy6A1 GLU 201 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 3jy6A1 GLU 201 HB3 0.12 -0.20 -0.07 -0.04 1.99 1.80 3jy6A1 GLU 201 HG2 0.02 0.21 0.09 -0.04 2.34 2.62 3jy6A1 GLU 201 HG3 0.03 -0.07 0.03 -0.04 2.34 2.29 3jy6A1 ARG 202 H -0.00 0.52 -0.09 -0.55 8.46 8.33 3jy6A1 ARG 202 HA 0.06 0.15 0.42 -0.75 4.34 4.21 3jy6A1 ARG 202 HB2 -0.13 0.07 0.17 -0.04 1.90 1.98 3jy6A1 ARG 202 HB3 -0.08 -0.03 0.06 -0.04 1.80 1.71 3jy6A1 ARG 202 HG2 -0.23 0.01 0.06 -0.04 1.67 1.47 3jy6A1 ARG 202 HG3 -0.18 0.17 0.11 -0.04 1.67 1.73 3jy6A1 ARG 202 HD2 -0.48 -0.02 0.03 -0.04 3.22 2.71 3jy6A1 ARG 202 HD3 -1.75 -0.00 0.06 -0.04 3.22 1.49 3jy6A1 TYR 203 H 0.12 0.53 -0.22 -0.55 8.29 8.17 3jy6A1 TYR 203 HA -0.10 0.05 0.43 -0.75 4.56 4.18 3jy6A1 TYR 203 HB2 -0.06 -0.05 -0.00 -0.04 3.06 2.91 3jy6A1 TYR 203 HB3 -0.02 0.11 0.07 -0.04 2.98 3.09 3jy6A1 TYR 203 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.02 3jy6A1 TYR 203 HE2 -0.02 0.03 -0.10 -0.04 6.85 6.72 3jy6A1 ARG 204 H 0.11 0.37 -0.28 -0.55 8.46 8.10 3jy6A1 ARG 204 HA -0.09 0.03 0.37 -0.75 4.34 3.91 3jy6A1 ARG 204 HB2 0.07 0.11 0.16 -0.04 1.90 2.20 3jy6A1 ARG 204 HB3 0.22 0.06 0.19 -0.04 1.80 2.24 3jy6A1 ARG 204 HG2 0.22 0.01 -0.10 -0.04 1.67 1.76 3jy6A1 ARG 204 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 3jy6A1 ARG 204 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.06 3jy6A1 ARG 204 HD3 -0.08 -0.05 0.00 -0.04 3.22 3.05 3jy6A1 GLY 205 H 0.10 0.30 -0.41 -0.55 8.43 7.88 3jy6A1 GLY 205 HA2 -0.60 0.05 0.45 -0.51 4.01 3.39 3jy6A1 GLY 205 HA3 -0.26 0.05 0.36 -0.51 4.01 3.65 3jy6A1 ILE 206 H -0.11 0.31 -0.31 -0.55 8.25 7.59 3jy6A1 ILE 206 HA -0.04 0.07 0.29 -0.75 4.18 3.75 3jy6A1 ILE 206 HB -0.15 0.07 0.14 -0.04 1.89 1.91 3jy6A1 ILE 206 HG12 -0.24 0.00 -0.09 -0.04 1.49 1.13 3jy6A1 ILE 206 HG13 -0.25 0.15 0.02 -0.04 1.21 1.09 3jy6A1 ILE 206 HG23 -0.03 0.00 -0.21 -0.04 0.93 0.66 3jy6A1 ILE 206 HD13 -0.76 -0.04 -0.11 -0.04 0.88 -0.08 3jy6A1 LEU 207 H -0.25 0.46 -0.05 -0.55 8.37 7.98 3jy6A1 LEU 207 HA -0.09 0.11 0.35 -0.75 4.35 3.96 3jy6A1 LEU 207 HB2 -0.15 0.05 0.01 -0.04 1.64 1.50 3jy6A1 LEU 207 HB3 -0.12 0.02 0.06 -0.04 1.64 1.56 3jy6A1 LEU 207 HG -0.82 0.21 0.06 -0.04 1.64 1.06 3jy6A1 LEU 207 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.45 3jy6A1 LEU 207 HD23 -0.27 -0.02 -0.02 -0.04 0.89 0.54 3jy6A1 ALA 208 H -0.03 0.23 -0.64 -0.55 8.40 7.41 3jy6A1 ALA 208 HA 0.03 0.04 0.42 -0.75 4.34 4.07 3jy6A1 ALA 208 HB3 0.09 0.01 0.11 -0.04 1.41 1.58 3jy6A1 ALA 209 H -0.02 0.48 -0.56 -0.55 8.40 7.76 3jy6A1 ALA 209 HA 0.01 0.13 0.86 -0.75 4.34 4.59 3jy6A1 ALA 209 HB3 0.00 -0.04 0.00 -0.04 1.41 1.33 3jy6A1 ALA 210 H 0.00 0.26 0.08 -0.55 8.40 8.20 3jy6A1 ALA 210 HA 0.04 0.17 0.94 -0.75 4.34 4.74 3jy6A1 ALA 210 HB3 0.05 0.01 -0.16 -0.04 1.41 1.27 3jy6A1 GLN 211 H 0.05 0.17 0.14 -0.55 8.47 8.28 3jy6A1 GLN 211 HA 0.02 0.13 0.58 -0.75 4.36 4.34 3jy6A1 ASP 212 H 0.07 0.20 0.15 -0.55 8.40 8.27 3jy6A1 ASP 212 HA 0.06 0.06 0.57 -0.75 4.63 4.57 3jy6A1 ASP 212 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 3jy6A1 ASP 212 HB3 0.16 0.04 0.18 -0.04 2.70 3.04 3jy6A1 VAL 213 H 0.08 0.28 0.22 -0.55 8.24 8.27 3jy6A1 VAL 213 HA 0.09 0.29 1.01 -0.75 4.13 4.77 3jy6A1 VAL 213 HB 0.05 0.00 0.06 -0.04 2.12 2.18 3jy6A1 VAL 213 HG13 0.09 -0.04 -0.19 -0.04 0.97 0.79 3jy6A1 VAL 213 HG23 0.03 0.01 -0.46 -0.04 0.95 0.48 3jy6A1 ASP 214 H 0.06 0.72 0.37 -0.55 8.40 9.00 3jy6A1 ASP 214 HA 0.07 0.14 0.92 -0.75 4.63 5.00 3jy6A1 ASP 214 HB2 0.09 0.02 0.06 -0.04 2.71 2.84 3jy6A1 ASP 214 HB3 0.05 -0.02 0.04 -0.04 2.70 2.72 3jy6A1 VAL 215 H 0.00 0.21 0.19 -0.55 8.24 8.09 3jy6A1 VAL 215 HA -0.05 0.25 1.16 -0.75 4.13 4.74 3jy6A1 VAL 215 HB -0.08 0.05 -0.14 -0.04 2.12 1.92 3jy6A1 VAL 215 HG13 -0.09 -0.01 0.03 -0.04 0.97 0.87 3jy6A1 VAL 215 HG23 -0.31 -0.04 -0.19 -0.04 0.95 0.38 3jy6A1 LEU 216 H -0.12 0.82 0.26 -0.55 8.37 8.79 3jy6A1 LEU 216 HA -0.14 0.16 0.98 -0.75 4.35 4.60 3jy6A1 LEU 216 HB2 -0.13 0.05 -0.09 -0.04 1.64 1.43 3jy6A1 LEU 216 HB3 -0.16 0.04 0.16 -0.04 1.64 1.63 3jy6A1 LEU 216 HG -0.33 -0.12 -0.15 -0.04 1.64 1.00 3jy6A1 LEU 216 HD13 -0.19 0.02 -0.07 -0.04 0.93 0.65 3jy6A1 LEU 216 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.54 3jy6A1 GLU 217 H -0.15 0.20 0.04 -0.55 8.60 8.14 3jy6A1 GLU 217 HA -0.20 0.19 0.56 -0.75 4.29 4.09 3jy6A1 GLU 217 HB2 -0.12 0.05 0.08 -0.04 2.09 2.06 3jy6A1 GLU 217 HB3 -0.11 -0.07 -0.08 -0.04 1.99 1.68 3jy6A1 GLU 217 HG2 -0.16 -0.01 -0.14 -0.04 2.34 1.99 3jy6A1 GLU 217 HG3 -0.17 0.04 -0.12 -0.04 2.34 2.05 3jy6A1 VAL 218 H -0.28 0.64 0.43 -0.55 8.24 8.49 3jy6A1 VAL 218 HA -0.30 0.18 0.83 -0.75 4.13 4.09 3jy6A1 VAL 218 HB -1.04 -0.09 -0.02 -0.04 2.12 0.93 3jy6A1 VAL 218 HG13 -1.05 -0.01 -0.20 -0.04 0.97 -0.33 3jy6A1 VAL 218 HG23 -1.00 0.05 -0.13 -0.04 0.95 -0.17 3jy6A1 SER 219 H -0.03 0.27 0.06 -0.55 8.46 8.22 3jy6A1 SER 219 HA 0.05 0.04 0.83 -0.75 4.49 4.65 3jy6A1 SER 219 HB2 0.10 0.25 0.12 -0.04 3.95 4.38 3jy6A1 SER 219 HB3 0.07 -0.07 0.09 -0.04 3.93 3.97 3jy6A1 GLU 220 H 0.17 0.16 0.14 -0.55 8.60 8.53 3jy6A1 GLU 220 HA 0.41 0.08 0.25 -0.75 4.29 4.28 3jy6A1 GLU 220 HB2 0.13 -0.00 0.11 -0.04 2.09 2.28 3jy6A1 GLU 220 HB3 0.15 0.06 0.04 -0.04 1.99 2.20 3jy6A1 GLU 220 HG2 0.32 0.01 -0.01 -0.04 2.34 2.62 3jy6A1 GLU 220 HG3 0.30 -0.03 0.08 -0.04 2.34 2.65 3jy6A1 SER 221 H 0.13 -0.06 -0.40 -0.55 8.46 7.58 3jy6A1 SER 221 HA 0.10 0.13 0.51 -0.75 4.49 4.47 3jy6A1 SER 221 HB2 0.04 0.07 0.01 -0.04 3.95 4.03 3jy6A1 SER 221 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 3jy6A1 SER 222 H 0.15 0.06 -0.18 -0.55 8.46 7.94 3jy6A1 SER 222 HA 0.05 0.17 0.72 -0.75 4.49 4.68 3jy6A1 SER 222 HB2 0.03 0.03 0.04 -0.04 3.95 4.00 3jy6A1 SER 222 HB3 0.04 0.06 -0.19 -0.04 3.93 3.80 3jy6A1 TYR 223 H -0.07 0.33 0.11 -0.55 8.29 8.11 3jy6A1 TYR 223 HA 0.02 0.13 0.81 -0.75 4.56 4.78 3jy6A1 TYR 223 HB2 -0.01 -0.01 0.09 -0.04 3.06 3.08 3jy6A1 TYR 223 HB3 0.03 0.02 -0.09 -0.04 2.98 2.90 3jy6A1 TYR 223 HD2 0.20 0.17 -0.30 -0.04 7.15 7.18 3jy6A1 TYR 223 HE2 0.39 0.03 -0.12 -0.04 6.85 7.11 3jy6A1 ASN 224 H 0.14 0.17 0.18 -0.55 8.53 8.47 3jy6A1 ASN 224 HA -0.02 0.24 0.91 -0.75 4.76 5.14 3jy6A1 ASN 224 HB2 0.03 0.11 0.03 -0.04 2.88 3.01 3jy6A1 ASN 224 HB3 0.06 -0.08 0.09 -0.04 2.79 2.82 3jy6A1 ASN 224 HD21 0.04 0.05 0.06 -0.04 7.03 7.14 3jy6A1 ASN 224 HD22 0.01 0.10 0.08 -0.04 7.74 7.88 3jy6A1 HIS 225 H 0.18 0.23 0.15 -0.55 8.41 8.43 3jy6A1 HIS 225 HA 0.50 0.11 0.40 -0.75 4.63 4.89 3jy6A1 HIS 225 HB2 0.11 0.07 0.12 -0.04 3.26 3.52 3jy6A1 HIS 225 HB3 0.08 -0.05 0.20 -0.04 3.20 3.39 3jy6A1 HIS 225 HD2 0.02 -0.01 -0.05 -0.04 6.97 6.88 3jy6A1 HIS 225 HE1 -0.32 0.21 -0.06 -0.04 7.75 7.54 3jy6A1 SER 226 H 0.18 0.17 0.06 -0.55 8.46 8.32 3jy6A1 SER 226 HA -0.01 0.10 0.38 -0.75 4.49 4.21 3jy6A1 SER 226 HB2 0.07 0.09 0.08 -0.04 3.95 4.14 3jy6A1 SER 226 HB3 0.10 0.05 0.11 -0.04 3.93 4.14 3jy6A1 GLU 227 H 0.08 -0.02 -0.62 -0.55 8.60 7.49 3jy6A1 GLU 227 HA 0.02 0.12 0.40 -0.75 4.29 4.08 3jy6A1 GLU 227 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 3jy6A1 GLU 227 HB3 0.06 -0.08 0.07 -0.04 1.99 2.00 3jy6A1 GLU 227 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3jy6A1 GLU 227 HG3 -0.02 0.07 -0.39 -0.04 2.34 1.96 3jy6A1 VAL 228 H 0.04 0.45 -0.03 -0.55 8.24 8.15 3jy6A1 VAL 228 HA -0.21 0.04 0.40 -0.75 4.13 3.61 3jy6A1 VAL 228 HB -0.23 0.12 0.17 -0.04 2.12 2.14 3jy6A1 VAL 228 HG13 -1.05 -0.01 -0.14 -0.04 0.97 -0.27 3jy6A1 VAL 228 HG23 -0.13 0.01 0.06 -0.04 0.95 0.85 3jy6A1 HIS 229 H 0.02 0.60 -0.07 -0.55 8.41 8.40 3jy6A1 HIS 229 HA -0.11 0.02 0.36 -0.75 4.63 4.15 3jy6A1 HIS 229 HB2 -0.08 0.01 0.04 -0.04 3.26 3.19 3jy6A1 HIS 229 HB3 -0.07 -0.02 0.16 -0.04 3.20 3.23 3jy6A1 HIS 229 HD2 0.02 0.02 -0.11 -0.04 6.97 6.85 3jy6A1 HIS 229 HE1 0.10 0.00 -0.09 -0.04 7.75 7.72 3jy6A1 GLN 230 H 0.07 0.65 -0.09 -0.55 8.47 8.55 3jy6A1 GLN 230 HA -0.08 0.01 0.34 -0.75 4.36 3.88 3jy6A1 GLN 230 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 3jy6A1 GLN 230 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 3jy6A1 GLN 230 HG2 0.14 0.07 0.14 -0.04 2.40 2.70 3jy6A1 GLN 230 HG3 0.05 -0.06 0.02 -0.04 2.39 2.37 3jy6A1 GLN 230 HE21 0.10 0.03 -0.01 -0.04 6.97 7.04 3jy6A1 GLN 230 HE22 0.12 -0.04 0.00 -0.04 7.69 7.73 3jy6A1 ARG 231 H -0.10 0.39 -0.33 -0.55 8.46 7.87 3jy6A1 ARG 231 HA -0.07 0.06 0.50 -0.75 4.34 4.07 3jy6A1 ARG 231 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 3jy6A1 ARG 231 HB3 -0.15 0.09 0.17 -0.04 1.80 1.87 3jy6A1 ARG 231 HG2 -0.11 -0.03 -0.01 -0.04 1.67 1.48 3jy6A1 ARG 231 HG3 -0.11 -0.01 -0.25 -0.04 1.67 1.25 3jy6A1 ARG 231 HD2 -0.06 -0.04 0.09 -0.04 3.22 3.17 3jy6A1 ARG 231 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 3jy6A1 LEU 232 H -0.20 0.61 0.00 -0.55 8.37 8.24 3jy6A1 LEU 232 HA -0.12 -0.02 0.36 -0.75 4.35 3.81 3jy6A1 LEU 232 HB2 -0.23 -0.03 0.08 -0.04 1.64 1.42 3jy6A1 LEU 232 HB3 -0.20 0.15 0.16 -0.04 1.64 1.71 3jy6A1 LEU 232 HG -0.08 0.03 -0.23 -0.04 1.64 1.32 3jy6A1 LEU 232 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.76 3jy6A1 LEU 232 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.85 3jy6A1 THR 233 H -0.22 0.56 -0.18 -0.55 8.28 7.90 3jy6A1 THR 233 HA -0.11 0.02 0.37 -0.75 4.39 3.91 3jy6A1 THR 233 HB -0.18 0.12 0.06 -0.04 4.32 4.27 3jy6A1 THR 233 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 3jy6A1 GLN 234 H -0.08 0.26 -0.51 -0.55 8.47 7.59 3jy6A1 GLN 234 HA -0.03 0.06 0.45 -0.75 4.36 4.09 3jy6A1 GLN 234 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 3jy6A1 GLN 234 HB3 -0.05 0.10 0.23 -0.04 2.02 2.26 3jy6A1 GLN 234 HG2 -0.02 -0.01 -0.17 -0.04 2.40 2.16 3jy6A1 GLN 234 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.34 3jy6A1 GLN 234 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.82 3jy6A1 GLN 234 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 3jy6A1 LEU 235 H -0.04 0.57 0.01 -0.55 8.37 8.37 3jy6A1 LEU 235 HA 0.03 0.02 0.38 -0.75 4.35 4.03 3jy6A1 LEU 235 HB2 -0.04 0.06 0.09 -0.04 1.64 1.71 3jy6A1 LEU 235 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.50 3jy6A1 LEU 235 HG -0.04 0.07 -0.00 -0.04 1.64 1.62 3jy6A1 LEU 235 HD13 -0.06 -0.03 -0.20 -0.04 0.93 0.60 3jy6A1 LEU 235 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 3jy6A1 ILE 236 H -0.02 0.55 -0.16 -0.55 8.25 8.07 3jy6A1 ILE 236 HA 0.04 0.01 0.35 -0.75 4.18 3.82 3jy6A1 ILE 236 HB -0.04 0.05 0.06 -0.04 1.89 1.91 3jy6A1 ILE 236 HG12 -0.10 -0.05 -0.06 -0.04 1.49 1.23 3jy6A1 ILE 236 HG13 -0.07 0.10 0.02 -0.04 1.21 1.21 3jy6A1 ILE 236 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.67 3jy6A1 ILE 236 HD13 -0.12 -0.04 -0.12 -0.04 0.88 0.56 3jy6A1 THR 237 H 0.00 0.27 -0.42 -0.55 8.28 7.59 3jy6A1 THR 237 HA 0.02 0.21 0.66 -0.75 4.39 4.53 3jy6A1 THR 237 HB -0.01 -0.02 0.07 -0.04 4.32 4.32 3jy6A1 THR 237 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.14 3jy6A1 GLN 238 H 0.03 0.24 -0.35 -0.55 8.47 7.84 3jy6A1 GLN 238 HA -0.02 0.04 0.39 -0.75 4.36 4.02 3jy6A1 GLN 238 HB2 -0.04 -0.10 0.03 -0.04 2.15 2.01 3jy6A1 GLN 238 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 3jy6A1 GLN 238 HG2 0.00 0.33 0.07 -0.04 2.40 2.76 3jy6A1 GLN 238 HG3 -0.15 -0.07 -0.08 -0.04 2.39 2.05 3jy6A1 GLN 238 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.79 3jy6A1 GLN 238 HE22 -0.25 0.03 -0.05 -0.04 7.69 7.38 3jy6A1 ASN 239 H -0.06 0.21 -0.13 -0.55 8.53 8.00 3jy6A1 ASN 239 HA -0.04 0.24 0.89 -0.75 4.76 5.10 3jy6A1 ASN 239 HB2 -0.07 -0.20 0.19 -0.04 2.88 2.76 3jy6A1 ASN 239 HB3 -0.09 0.06 -0.05 -0.04 2.79 2.67 3jy6A1 ASN 239 HD21 -0.49 0.01 -0.06 -0.04 7.03 6.45 3jy6A1 ASN 239 HD22 -0.18 0.00 -0.10 -0.04 7.74 7.43 3jy6A1 ASP 240 H -0.03 0.06 0.14 -0.55 8.40 8.03 3jy6A1 ASP 240 HA 0.00 0.27 0.74 -0.75 4.63 4.89 3jy6A1 ASP 240 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 3jy6A1 ASP 240 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 3jy6A1 GLN 241 H -0.03 -0.06 -0.13 -0.55 8.47 7.70 3jy6A1 GLN 241 HA 0.01 0.01 0.48 -0.75 4.36 4.11 3jy6A1 GLN 241 HB2 -0.03 -0.05 0.06 -0.04 2.15 2.10 3jy6A1 GLN 241 HB3 0.09 0.06 0.03 -0.04 2.02 2.16 3jy6A1 GLN 241 HG2 0.01 0.05 0.10 -0.04 2.40 2.52 3jy6A1 GLN 241 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.33 3jy6A1 GLN 241 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 3jy6A1 GLN 241 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 3jy6A1 LYS 242 H 0.01 0.07 0.30 -0.55 8.42 8.24 3jy6A1 LYS 242 HA 0.06 0.27 0.63 -0.75 4.32 4.52 3jy6A1 LYS 242 HB2 -0.13 0.06 -0.01 -0.04 1.87 1.76 3jy6A1 LYS 242 HB3 -0.27 -0.05 -0.17 -0.04 1.79 1.26 3jy6A1 LYS 242 HG2 -0.11 0.05 0.20 -0.04 1.46 1.56 3jy6A1 LYS 242 HG3 -0.10 -0.06 0.16 -0.04 1.46 1.42 3jy6A1 LYS 242 HD2 -0.20 -0.02 0.08 -0.04 1.69 1.50 3jy6A1 LYS 242 HD3 -0.34 -0.07 -0.10 -0.04 1.68 1.12 3jy6A1 LYS 242 HE2 -1.76 -0.16 -0.28 -0.04 2.99 0.75 3jy6A1 LYS 242 HE3 -0.37 0.33 -0.17 -0.04 2.99 2.74 3jy6A1 THR 243 H 0.22 0.70 0.48 -0.55 8.28 9.13 3jy6A1 THR 243 HA 0.12 0.28 1.13 -0.75 4.39 5.16 3jy6A1 THR 243 HB 0.04 -0.07 0.16 -0.04 4.32 4.41 3jy6A1 THR 243 HG23 -0.27 -0.01 -0.16 -0.04 1.22 0.74 3jy6A1 VAL 244 H -0.11 0.62 0.26 -0.55 8.24 8.47 3jy6A1 VAL 244 HA -0.39 0.16 0.87 -0.75 4.13 4.02 3jy6A1 VAL 244 HB -0.27 -0.10 -0.14 -0.04 2.12 1.56 3jy6A1 VAL 244 HG13 -1.20 -0.01 -0.25 -0.04 0.97 -0.52 3jy6A1 VAL 244 HG23 -0.10 0.04 -0.24 -0.04 0.95 0.62 3jy6A1 ALA 245 H -0.31 0.60 0.31 -0.55 8.40 8.44 3jy6A1 ALA 245 HA -0.08 0.16 0.77 -0.75 4.34 4.44 3jy6A1 ALA 245 HB3 -0.36 -0.01 0.12 -0.04 1.41 1.12 3jy6A1 PHE 246 H 0.17 0.81 0.26 -0.55 8.34 9.02 3jy6A1 PHE 246 HA 0.05 0.20 0.80 -0.75 4.62 4.92 3jy6A1 PHE 246 HB2 -0.09 0.07 -0.20 -0.04 3.15 2.89 3jy6A1 PHE 246 HB3 0.03 -0.07 0.03 -0.04 3.06 3.01 3jy6A1 PHE 246 HD2 0.05 0.08 -0.34 -0.04 7.28 7.03 3jy6A1 PHE 246 HE2 0.15 0.00 -0.14 -0.04 7.38 7.35 3jy6A1 PHE 246 HZ 0.03 -0.03 -0.09 -0.04 7.32 7.18 3jy6A1 ALA 247 H 0.40 0.62 0.33 -0.55 8.40 9.20 3jy6A1 ALA 247 HA 0.24 0.20 0.86 -0.75 4.34 4.89 3jy6A1 ALA 247 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 3jy6A1 LEU 248 H 0.21 0.68 0.43 -0.55 8.37 9.15 3jy6A1 LEU 248 HA 0.27 0.13 0.66 -0.75 4.35 4.65 3jy6A1 LEU 248 HB2 0.07 0.09 0.21 -0.04 1.64 1.97 3jy6A1 LEU 248 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.58 3jy6A1 LEU 248 HG -0.10 -0.04 0.02 -0.04 1.64 1.48 3jy6A1 LEU 248 HD13 -0.11 0.06 -0.22 -0.04 0.93 0.61 3jy6A1 LEU 248 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3jy6A1 LYS 249 H 0.21 0.19 -0.03 -0.55 8.42 8.24 3jy6A1 LYS 249 HA -0.01 0.21 0.91 -0.75 4.32 4.66 3jy6A1 LYS 249 HB2 -0.01 0.07 -0.11 -0.04 1.87 1.78 3jy6A1 LYS 249 HB3 -0.22 -0.08 0.04 -0.04 1.79 1.50 3jy6A1 LYS 249 HG2 -0.27 -0.24 0.01 -0.04 1.46 0.92 3jy6A1 LYS 249 HG3 -0.15 0.08 0.13 -0.04 1.46 1.49 3jy6A1 LYS 249 HD2 -0.12 0.06 0.01 -0.04 1.69 1.60 3jy6A1 LYS 249 HD3 -0.53 -0.01 -0.01 -0.04 1.68 1.08 3jy6A1 LYS 249 HE2 -0.23 -0.08 0.02 -0.04 2.99 2.66 3jy6A1 LYS 249 HE3 -0.13 0.03 0.04 -0.04 2.99 2.89 3jy6A1 GLU 250 H -0.04 0.13 0.20 -0.55 8.60 8.34 3jy6A1 GLU 250 HA -0.01 0.23 0.45 -0.75 4.29 4.20 3jy6A1 GLU 250 HB2 0.04 0.08 0.26 -0.04 2.09 2.42 3jy6A1 GLU 250 HB3 -0.02 -0.10 0.21 -0.04 1.99 2.04 3jy6A1 GLU 250 HG2 -0.03 0.04 -0.05 -0.04 2.34 2.26 3jy6A1 GLU 250 HG3 -0.05 0.11 0.10 -0.04 2.34 2.45 3jy6A1 ARG 251 H -0.27 0.06 -0.09 -0.55 8.46 7.61 3jy6A1 ARG 251 HA -0.15 0.10 0.35 -0.75 4.34 3.88 3jy6A1 ARG 251 HB2 -0.48 0.11 -0.02 -0.04 1.90 1.47 3jy6A1 ARG 251 HB3 -0.33 -0.01 0.07 -0.04 1.80 1.50 3jy6A1 ARG 251 HG2 -0.78 -0.14 -0.01 -0.04 1.67 0.70 3jy6A1 ARG 251 HG3 -2.05 0.05 -0.11 -0.04 1.67 -0.47 3jy6A1 ARG 251 HD2 -0.46 -0.02 -0.02 -0.04 3.22 2.68 3jy6A1 ARG 251 HD3 -0.90 -0.01 -0.04 -0.04 3.22 2.23 3jy6A1 TRP 252 H -0.35 0.13 -0.27 -0.55 7.97 6.93 3jy6A1 TRP 252 HA 0.14 0.08 0.41 -0.75 4.62 4.50 3jy6A1 TRP 252 HB2 -0.05 0.07 0.06 -0.04 3.23 3.27 3jy6A1 TRP 252 HB3 0.02 0.08 -0.04 -0.04 3.23 3.24 3jy6A1 TRP 252 HD1 -0.04 -0.03 -0.05 -0.04 7.22 7.06 3jy6A1 TRP 252 HE1 -0.07 -0.07 -0.18 -0.04 10.20 9.84 3jy6A1 TRP 252 HE3 0.26 0.04 -0.13 -0.04 7.59 7.72 3jy6A1 TRP 252 HZ2 -0.16 -0.05 -0.17 -0.04 7.44 7.02 3jy6A1 TRP 252 HZ3 -0.21 0.06 -0.14 -0.04 7.13 6.81 3jy6A1 TRP 252 HH2 -0.78 0.08 -0.18 -0.04 7.19 6.26 3jy6A1 LEU 253 H -0.05 0.29 -0.16 -0.55 8.37 7.90 3jy6A1 LEU 253 HA -1.23 0.08 0.40 -0.75 4.35 2.85 3jy6A1 LEU 253 HB2 -0.21 -0.03 0.03 -0.04 1.64 1.39 3jy6A1 LEU 253 HB3 -0.13 0.06 0.07 -0.04 1.64 1.60 3jy6A1 LEU 253 HG -0.25 0.04 -0.07 -0.04 1.64 1.32 3jy6A1 LEU 253 HD13 0.05 0.01 -0.32 -0.04 0.93 0.63 3jy6A1 LEU 253 HD23 0.01 -0.00 -0.28 -0.04 0.89 0.58 3jy6A1 LEU 254 H -0.06 0.40 -0.15 -0.55 8.37 8.01 3jy6A1 LEU 254 HA 0.03 0.09 0.35 -0.75 4.35 4.07 3jy6A1 LEU 254 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 3jy6A1 LEU 254 HB3 0.07 0.01 0.01 -0.04 1.64 1.70 3jy6A1 LEU 254 HG -0.05 0.17 0.00 -0.04 1.64 1.72 3jy6A1 LEU 254 HD13 0.01 -0.05 -0.06 -0.04 0.93 0.79 3jy6A1 LEU 254 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 3jy6A1 GLU 255 H 0.03 0.37 -0.17 -0.55 8.60 8.28 3jy6A1 GLU 255 HA -0.07 0.13 0.64 -0.75 4.29 4.25 3jy6A1 GLU 255 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 3jy6A1 GLU 255 HB3 -0.16 -0.03 0.09 -0.04 1.99 1.85 3jy6A1 GLU 255 HG2 -0.64 0.01 -0.14 -0.04 2.34 1.54 3jy6A1 GLU 255 HG3 -0.17 0.01 0.03 -0.04 2.34 2.17 3jy6A1 PHE 256 H 0.20 0.47 -0.01 -0.55 8.34 8.45 3jy6A1 PHE 256 HA 0.29 0.20 0.97 -0.75 4.62 5.33 3jy6A1 PHE 256 HB2 0.20 0.10 0.03 -0.04 3.15 3.44 3jy6A1 PHE 256 HB3 0.24 -0.00 0.03 -0.04 3.06 3.29 3jy6A1 PHE 256 HD2 0.17 0.05 0.01 -0.04 7.28 7.47 3jy6A1 PHE 256 HE2 -0.10 0.02 -0.02 -0.04 7.38 7.24 3jy6A1 PHE 256 HZ 0.26 -0.03 -0.06 -0.04 7.32 7.44 3jy6A1 PHE 257 H 0.30 0.39 -0.02 -0.55 8.34 8.46 3jy6A1 PHE 257 HA 0.13 0.10 0.66 -0.75 4.62 4.76 3jy6A1 PHE 257 HB2 0.10 0.30 0.14 -0.04 3.15 3.65 3jy6A1 PHE 257 HB3 0.06 -0.01 -0.04 -0.04 3.06 3.03 3jy6A1 PHE 257 HD2 0.10 -0.03 -0.27 -0.04 7.28 7.03 3jy6A1 PHE 257 HE2 0.04 0.09 -0.06 -0.04 7.38 7.41 3jy6A1 PHE 257 HZ 0.06 -0.07 -0.28 -0.04 7.32 6.99 3jy6A1 PRO 258 HA 0.13 0.12 0.45 -0.51 4.44 4.63 3jy6A1 PRO 258 HB2 0.10 0.01 0.02 -0.04 2.28 2.36 3jy6A1 PRO 258 HB3 0.09 0.06 0.04 -0.04 2.02 2.17 3jy6A1 PRO 258 HG2 0.10 0.16 0.06 -0.04 2.03 2.32 3jy6A1 PRO 258 HG3 0.13 0.02 0.03 -0.04 2.03 2.17 3jy6A1 PRO 258 HD2 0.16 0.11 -0.28 -0.04 3.68 3.63 3jy6A1 PRO 258 HD3 0.20 0.26 0.10 -0.04 3.65 4.17 3jy6A1 ASN 259 H 0.17 0.22 -0.27 -0.55 8.53 8.11 3jy6A1 ASN 259 HA 0.09 0.11 0.51 -0.75 4.76 4.71 3jy6A1 ASN 259 HB2 0.18 0.06 0.03 -0.04 2.88 3.11 3jy6A1 ASN 259 HB3 0.13 0.02 -0.01 -0.04 2.79 2.89 3jy6A1 ASN 259 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 3jy6A1 ASN 259 HD22 0.04 0.01 -0.00 -0.04 7.74 7.74 3jy6A1 LEU 260 H 0.18 0.26 -0.35 -0.55 8.37 7.91 3jy6A1 LEU 260 HA 0.09 0.05 0.54 -0.75 4.35 4.28 3jy6A1 LEU 260 HB2 0.08 0.13 0.16 -0.04 1.64 1.97 3jy6A1 LEU 260 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 3jy6A1 LEU 260 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 3jy6A1 LEU 260 HD13 0.20 0.06 -0.07 -0.04 0.93 1.08 3jy6A1 LEU 260 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 3jy6A1 ILE 261 H 0.08 0.30 -0.38 -0.55 8.25 7.70 3jy6A1 ILE 261 HA 0.02 0.19 0.66 -0.75 4.18 4.29 3jy6A1 ILE 261 HB 0.07 0.10 0.14 -0.04 1.89 2.16 3jy6A1 ILE 261 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 3jy6A1 ILE 261 HG13 0.06 0.15 -0.04 -0.04 1.21 1.34 3jy6A1 ILE 261 HG23 0.03 0.01 -0.08 -0.04 0.93 0.86 3jy6A1 ILE 261 HD13 0.08 -0.03 -0.08 -0.04 0.88 0.80 3jy6A1 ILE 262 H 0.06 0.25 -0.03 -0.55 8.25 7.99 3jy6A1 ILE 262 HA 0.04 0.16 0.60 -0.75 4.18 4.22 3jy6A1 ILE 262 HB 0.06 -0.05 0.18 -0.04 1.89 2.03 3jy6A1 ILE 262 HG12 0.04 0.02 0.02 -0.04 1.49 1.52 3jy6A1 ILE 262 HG13 0.05 0.05 0.02 -0.04 1.21 1.29 3jy6A1 ILE 262 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 3jy6A1 ILE 262 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.79 3jy6A1 SER 263 H 0.06 0.44 -0.12 -0.55 8.46 8.30 3jy6A1 SER 263 HA 0.04 0.10 0.53 -0.75 4.49 4.41 3jy6A1 SER 263 HB2 0.06 -0.03 0.10 -0.04 3.95 4.04 3jy6A1 SER 263 HB3 0.08 -0.00 0.12 -0.04 3.93 4.08 3jy6A1 GLY 264 H 0.03 0.13 -0.71 -0.55 8.43 7.33 3jy6A1 GLY 264 HA2 0.02 0.12 0.14 -0.51 4.01 3.78 3jy6A1 GLY 264 HA3 0.02 0.14 0.60 -0.51 4.01 4.27 3jy6A1 LEU 265 H 0.02 0.01 -0.21 -0.55 8.37 7.65 3jy6A1 LEU 265 HA 0.00 0.06 0.34 -0.75 4.35 3.99 3jy6A1 LEU 265 HB2 0.01 -0.03 0.06 -0.04 1.64 1.63 3jy6A1 LEU 265 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.71 3jy6A1 LEU 265 HG -0.04 -0.01 -0.22 -0.04 1.64 1.33 3jy6A1 LEU 265 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.88 3jy6A1 LEU 265 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.74 3jy6A1 ILE 266 H -0.02 0.58 -0.02 -0.55 8.25 8.24 3jy6A1 ILE 266 HA -0.05 0.07 0.57 -0.75 4.18 4.02 3jy6A1 ILE 266 HB -0.04 0.01 -0.04 -0.04 1.89 1.77 3jy6A1 ILE 266 HG12 -0.21 0.04 -0.21 -0.04 1.49 1.08 3jy6A1 ILE 266 HG13 -0.12 -0.05 -0.15 -0.04 1.21 0.85 3jy6A1 ILE 266 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 3jy6A1 ILE 266 HD13 -0.29 -0.01 -0.13 -0.04 0.88 0.41 3jy6A1 ASP 267 H 0.01 0.15 0.37 -0.55 8.40 8.38 3jy6A1 ASP 267 HA 0.02 0.28 1.01 -0.75 4.63 5.19 3jy6A1 ASP 267 HB2 0.02 -0.02 0.15 -0.04 2.71 2.83 3jy6A1 ASP 267 HB3 0.02 0.22 -0.06 -0.04 2.70 2.84 3jy6A1 ASN 268 H 0.04 0.51 0.25 -0.55 8.53 8.78 3jy6A1 ASN 268 HA 0.12 -0.03 0.24 -0.75 4.76 4.33 3jy6A1 ASN 268 HB2 0.04 0.16 -0.44 -0.04 2.88 2.60 3jy6A1 ASN 268 HB3 0.07 0.01 0.26 -0.04 2.79 3.10 3jy6A1 ASN 268 HD21 0.03 0.11 0.02 -0.04 7.03 7.14 3jy6A1 ASN 268 HD22 0.04 0.01 0.04 -0.04 7.74 7.78 3jy6A1 GLN 269 H 0.12 -0.32 -0.14 -0.55 8.47 7.58 3jy6A1 GLN 269 HA 0.06 0.22 0.76 -0.75 4.36 4.64 3jy6A1 GLN 269 HB2 0.04 -0.08 -0.01 -0.04 2.15 2.06 3jy6A1 GLN 269 HB3 0.02 -0.01 0.02 -0.04 2.02 2.01 3jy6A1 GLN 269 HG2 0.05 0.25 -0.40 -0.04 2.40 2.26 3jy6A1 GLN 269 HG3 0.03 0.10 -0.14 -0.04 2.39 2.34 3jy6A1 GLN 269 HE21 0.01 -0.07 0.03 -0.04 6.97 6.90 3jy6A1 GLN 269 HE22 0.02 0.10 0.05 -0.04 7.69 7.82 3jy6A1 THR 270 H 0.09 -0.20 0.21 -0.55 8.28 7.83 3jy6A1 THR 270 HA 0.02 0.25 0.94 -0.75 4.39 4.85 3jy6A1 THR 270 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 3jy6A1 THR 270 HG23 0.03 0.00 0.05 -0.04 1.22 1.27 3jy6A1 VAL 271 H 0.11 -0.21 0.27 -0.55 8.24 7.87 3jy6A1 VAL 271 HA 0.11 0.38 1.08 -0.75 4.13 4.94 3jy6A1 VAL 271 HB -0.00 0.09 0.30 -0.04 2.12 2.47 3jy6A1 VAL 271 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.70 3jy6A1 VAL 271 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 3jy6A1 THR 272 H -0.21 0.77 0.41 -0.55 8.28 8.69 3jy6A1 THR 272 HA -0.13 0.11 0.94 -0.75 4.39 4.55 3jy6A1 THR 272 HB -0.31 -0.01 -0.09 -0.04 4.32 3.86 3jy6A1 THR 272 HG23 -0.91 0.03 -0.14 -0.04 1.22 0.15 3jy6A1 ALA 273 H -0.21 0.29 0.24 -0.55 8.40 8.18 3jy6A1 ALA 273 HA -0.39 0.09 0.78 -0.75 4.34 4.07 3jy6A1 ALA 273 HB3 -0.49 0.02 -0.01 -0.04 1.41 0.89 3jy6A1 THR 274 H -0.17 0.66 0.40 -0.55 8.28 8.63 3jy6A1 THR 274 HA -0.07 0.20 0.72 -0.75 4.39 4.49 3jy6A1 THR 274 HB -0.34 0.09 -0.13 -0.04 4.32 3.90 3jy6A1 THR 274 HG23 -1.12 -0.02 -0.24 -0.04 1.22 -0.19 3jy6A1 GLY 275 H -0.23 0.27 0.29 -0.55 8.43 8.22 3jy6A1 GLY 275 HA2 0.19 0.12 0.37 -0.51 4.01 4.18 3jy6A1 GLY 275 HA3 0.15 0.05 0.63 -0.51 4.01 4.33 3jy6A1 PHE 276 H 0.52 0.39 0.09 -0.55 8.34 8.79 3jy6A1 PHE 276 HA 0.08 0.31 0.78 -0.75 4.62 5.03 3jy6A1 PHE 276 HB2 0.07 -0.00 0.03 -0.04 3.15 3.21 3jy6A1 PHE 276 HB3 0.05 -0.10 0.01 -0.04 3.06 2.97 3jy6A1 PHE 276 HD2 0.19 0.01 -0.01 -0.04 7.28 7.43 3jy6A1 PHE 276 HE2 0.14 -0.00 -0.09 -0.04 7.38 7.38 3jy6A1 PHE 276 HZ 0.11 0.05 -0.06 -0.04 7.32 7.38 3jy6A1 ALA 277 H 0.06 0.80 0.29 -0.55 8.40 9.00 3jy6A1 ALA 277 HA 0.07 -0.14 0.63 -0.75 4.34 4.14 3jy6A1 ALA 277 HB3 -0.02 0.04 -0.16 -0.04 1.41 1.23 3jy6A1 ASP 278 H 0.07 -0.05 0.18 -0.55 8.40 8.06 3jy6A1 ASP 278 HA 0.05 0.35 0.99 -0.75 4.63 5.27 3jy6A1 ASP 278 HB2 0.42 -0.08 0.05 -0.04 2.71 3.06 3jy6A1 ASP 278 HB3 0.32 0.07 0.10 -0.04 2.70 3.15 3jy6A1 THR 279 H -0.27 -0.10 0.09 -0.55 8.28 7.45 3jy6A1 THR 279 HA -1.01 0.07 0.42 -0.75 4.39 3.12 3jy6A1 THR 279 HB -0.61 0.01 0.07 -0.04 4.32 3.76 3jy6A1 THR 279 HG23 -1.71 -0.00 -0.16 -0.04 1.22 -0.69 3jy6A1 ASP 280 H -0.37 0.11 0.20 -0.55 8.40 7.80 3jy6A1 ASP 280 HA -0.15 0.20 0.46 -0.75 4.63 4.39 3jy6A1 ASP 280 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 3jy6A1 ASP 280 HB3 -0.03 0.09 0.03 -0.04 2.70 2.75 3jy6A1 PHE 281 H -0.21 0.05 0.01 -0.55 8.34 7.64 3jy6A1 PHE 281 HA -0.03 0.13 0.28 -0.75 4.62 4.25 3jy6A1 PHE 281 HB2 -0.02 0.13 0.05 -0.04 3.15 3.26 3jy6A1 PHE 281 HB3 -0.03 0.02 0.10 -0.04 3.06 3.11 3jy6A1 PHE 281 HD2 -0.05 0.07 -0.12 -0.04 7.28 7.14 3jy6A1 PHE 281 HE2 -0.06 0.02 -0.03 -0.04 7.38 7.27 3jy6A1 PHE 281 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.18 3jy6A1 ILE 282 H -0.47 0.01 -0.62 -0.55 8.25 6.62 3jy6A1 ILE 282 HA 0.08 0.15 0.30 -0.75 4.18 3.95 3jy6A1 ILE 282 HB -0.07 0.06 -0.39 -0.04 1.89 1.45 3jy6A1 ILE 282 HG12 -0.24 -0.03 -0.12 -0.04 1.49 1.06 3jy6A1 ILE 282 HG13 -0.53 -0.14 -0.19 -0.04 1.21 0.31 3jy6A1 ILE 282 HG23 0.05 0.00 -0.12 -0.04 0.93 0.82 3jy6A1 ILE 282 HD13 -0.19 -0.02 -0.15 -0.04 0.88 0.48 3jy6A1 ARG 283 H -0.11 0.26 -0.21 -0.55 8.46 7.84 3jy6A1 ARG 283 HA -0.03 0.00 0.36 -0.75 4.34 3.92 3jy6A1 ARG 284 H 0.01 0.17 -0.36 -0.55 8.46 7.73 3jy6A1 ARG 284 HA 0.02 0.08 0.41 -0.75 4.34 4.09 3jy6A1 ARG 284 HB2 0.05 0.07 0.24 -0.04 1.90 2.22 3jy6A1 ARG 284 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 3jy6A1 ARG 284 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.58 3jy6A1 ARG 284 HG3 0.04 0.05 -0.03 -0.04 1.67 1.69 3jy6A1 ARG 284 HD2 0.08 -0.05 -0.01 -0.04 3.22 3.19 3jy6A1 ARG 284 HD3 0.04 0.03 -0.01 -0.04 3.22 3.24 3jy6A1 MET 285 H 0.03 0.37 -0.06 -0.55 8.47 8.25 3jy6A1 MET 285 HA 0.04 0.22 0.78 -0.75 4.52 4.81 3jy6A1 MET 285 HB2 0.05 0.05 0.07 -0.04 2.15 2.28 3jy6A1 MET 285 HB3 0.05 -0.04 0.09 -0.04 2.03 2.10 3jy6A1 MET 285 HG2 0.07 0.22 -0.02 -0.04 2.63 2.86 3jy6A1 MET 285 HG3 0.08 -0.03 -0.07 -0.04 2.56 2.49 3jy6A1 MET 285 HE3 0.06 0.01 0.03 -0.04 2.10 2.16 3jy6A1 LYS 288 HA 0.01 -0.18 0.47 -0.75 4.32 3.86 3jy6A1 LYS 288 HB2 0.01 -0.03 0.06 -0.04 1.87 1.86 3jy6A1 LYS 288 HB3 0.01 -0.03 0.10 -0.04 1.79 1.82 3jy6A1 LYS 288 HG2 -0.00 -0.09 -0.13 -0.04 1.46 1.19 3jy6A1 LYS 288 HG3 0.00 0.22 -0.20 -0.04 1.46 1.44 3jy6A1 LYS 288 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 3jy6A1 LYS 288 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 3jy6A1 LYS 288 HE2 -0.01 -0.10 -0.02 -0.04 2.99 2.82 3jy6A1 LYS 288 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3jy6A1 LEU 289 H 0.02 0.14 0.22 -0.55 8.37 8.20 3jy6A1 LEU 289 HA 0.02 0.21 0.89 -0.75 4.35 4.71 3jy6A1 LEU 289 HB2 0.03 -0.03 0.06 -0.04 1.64 1.66 3jy6A1 LEU 289 HB3 0.03 0.08 0.09 -0.04 1.64 1.79 3jy6A1 LEU 289 HG 0.02 0.00 -0.03 -0.04 1.64 1.59 3jy6A1 LEU 289 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 3jy6A1 LEU 289 HD23 -0.02 0.07 0.06 -0.04 0.89 0.96 3jy6A1 THR 290 H 0.06 0.22 0.24 -0.55 8.28 8.25 3jy6A1 THR 290 HA -0.01 0.21 1.02 -0.75 4.39 4.86 3jy6A1 THR 290 HB 0.04 0.02 0.14 -0.04 4.32 4.48 3jy6A1 THR 290 HG23 -0.06 -0.03 -0.25 -0.04 1.22 0.83 3jy6A1 LEU 291 H -0.03 0.47 0.20 -0.55 8.37 8.47 3jy6A1 LEU 291 HA -0.07 0.15 1.20 -0.75 4.35 4.88 3jy6A1 LEU 291 HB2 -0.03 0.02 -0.03 -0.04 1.64 1.56 3jy6A1 LEU 291 HB3 -0.04 -0.02 0.09 -0.04 1.64 1.63 3jy6A1 LEU 291 HG -0.01 0.04 -0.52 -0.04 1.64 1.10 3jy6A1 LEU 291 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 3jy6A1 LEU 291 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 3jy6A1 ILE 292 H -0.15 0.64 0.38 -0.55 8.25 8.57 3jy6A1 ILE 292 HA -0.11 0.31 1.07 -0.75 4.18 4.70 3jy6A1 ILE 292 HB -0.68 -0.10 0.02 -0.04 1.89 1.09 3jy6A1 ILE 292 HG12 -0.19 0.05 -0.17 -0.04 1.49 1.14 3jy6A1 ILE 292 HG13 -0.26 -0.04 -0.14 -0.04 1.21 0.73 3jy6A1 ILE 292 HG23 -0.24 -0.02 -0.33 -0.04 0.93 0.30 3jy6A1 ILE 292 HD13 -0.42 -0.01 -0.18 -0.04 0.88 0.22 3jy6A1 THR 293 H -0.01 0.79 0.39 -0.55 8.28 8.90 3jy6A1 THR 293 HA 0.09 0.13 0.95 -0.75 4.39 4.81 3jy6A1 THR 293 HB 0.08 -0.20 0.13 -0.04 4.32 4.29 3jy6A1 THR 293 HG23 0.01 0.10 0.02 -0.04 1.22 1.31 3jy6A1 GLN 294 H 0.21 0.07 0.11 -0.55 8.47 8.32 3jy6A1 GLN 294 HA 0.19 0.20 0.71 -0.75 4.36 4.70 3jy6A1 GLN 294 HB2 0.39 -0.09 0.06 -0.04 2.15 2.47 3jy6A1 GLN 294 HB3 0.41 0.03 -0.05 -0.04 2.02 2.36 3jy6A1 GLN 294 HG2 0.24 0.03 -0.01 -0.04 2.40 2.63 3jy6A1 GLN 294 HG3 0.36 0.02 -0.11 -0.04 2.39 2.63 3jy6A1 GLN 294 HE21 -0.20 0.02 0.02 -0.04 6.97 6.76 3jy6A1 GLN 294 HE22 0.12 -0.01 0.00 -0.04 7.69 7.76 3jy6A1 ASN 295 H 0.14 0.02 -0.11 -0.55 8.53 8.04 3jy6A1 ASN 295 HA 0.09 0.05 0.29 -0.75 4.76 4.44 3jy6A1 ASN 295 HB2 0.09 0.39 -0.04 -0.04 2.88 3.28 3jy6A1 ASN 295 HB3 0.08 -0.14 0.22 -0.04 2.79 2.90 3jy6A1 ASN 295 HD21 0.05 0.04 -0.08 -0.04 7.03 7.00 3jy6A1 ASN 295 HD22 0.06 0.14 -0.13 -0.04 7.74 7.77 3jy6A1 PRO 296 HA -0.26 0.11 0.33 -0.51 4.44 4.12 3jy6A1 PRO 296 HB2 -0.49 0.10 -0.03 -0.04 2.28 1.82 3jy6A1 PRO 296 HB3 -0.87 -0.01 0.10 -0.04 2.02 1.21 3jy6A1 PRO 296 HG2 -0.05 0.05 0.02 -0.04 2.03 2.01 3jy6A1 PRO 296 HG3 0.04 -0.02 0.02 -0.04 2.03 2.03 3jy6A1 PRO 296 HD2 0.12 0.13 0.18 -0.04 3.68 4.07 3jy6A1 PRO 296 HD3 0.21 0.01 0.05 -0.04 3.65 3.87 3jy6A1 PHE 297 H 0.09 0.11 -0.27 -0.55 8.34 7.73 3jy6A1 PHE 297 HA -0.13 0.22 0.35 -0.75 4.62 4.30 3jy6A1 PHE 297 HB2 -0.08 -0.02 0.04 -0.04 3.15 3.05 3jy6A1 PHE 297 HB3 -0.05 -0.01 0.01 -0.04 3.06 2.97 3jy6A1 PHE 297 HD2 -0.06 -0.02 -0.18 -0.04 7.28 6.98 3jy6A1 PHE 297 HE2 -0.05 0.05 -0.15 -0.04 7.38 7.19 3jy6A1 PHE 297 HZ -0.05 0.06 -0.04 -0.04 7.32 7.26 3jy6A1 LEU 298 H 0.14 0.10 -0.25 -0.55 8.37 7.81 3jy6A1 LEU 298 HA 0.08 0.09 0.40 -0.75 4.35 4.16 3jy6A1 LEU 298 HB2 0.11 -0.04 0.08 -0.04 1.64 1.75 3jy6A1 LEU 298 HB3 0.07 0.17 0.13 -0.04 1.64 1.97 3jy6A1 LEU 298 HG 0.04 -0.01 -0.16 -0.04 1.64 1.46 3jy6A1 LEU 298 HD13 0.06 0.00 0.01 -0.04 0.93 0.96 3jy6A1 LEU 298 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 3jy6A1 MET 299 H -0.02 0.45 -0.11 -0.55 8.47 8.25 3jy6A1 MET 299 HA 0.00 0.07 0.42 -0.75 4.52 4.26 3jy6A1 MET 299 HB2 -0.08 -0.01 0.09 -0.04 2.15 2.11 3jy6A1 MET 299 HB3 0.02 -0.06 -0.03 -0.04 2.03 1.93 3jy6A1 MET 299 HG2 0.08 0.00 -0.06 -0.04 2.63 2.62 3jy6A1 MET 299 HG3 0.08 0.23 -0.07 -0.04 2.56 2.76 3jy6A1 MET 299 HE3 0.18 -0.02 -0.14 -0.04 2.10 2.08 3jy6A1 GLY 300 H -0.18 0.58 -0.20 -0.55 8.43 8.09 3jy6A1 GLY 300 HA2 -0.14 -0.02 0.36 -0.51 4.01 3.70 3jy6A1 GLY 300 HA3 -0.25 0.23 0.42 -0.51 4.01 3.89 3jy6A1 ALA 301 H -0.27 0.57 -0.12 -0.55 8.40 8.04 3jy6A1 ALA 301 HA -0.23 0.15 0.29 -0.75 4.34 3.79 3jy6A1 ALA 301 HB3 -0.21 0.01 0.08 -0.04 1.41 1.25 3jy6A1 SER 302 H -0.07 0.53 -0.24 -0.55 8.46 8.12 3jy6A1 SER 302 HA -0.03 0.07 0.46 -0.75 4.49 4.23 3jy6A1 SER 302 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 3jy6A1 SER 302 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 3jy6A1 SER 303 H -0.06 0.49 -0.22 -0.55 8.46 8.12 3jy6A1 SER 303 HA -0.03 0.05 0.40 -0.75 4.49 4.16 3jy6A1 SER 303 HB2 -0.04 -0.04 -0.04 -0.04 3.95 3.79 3jy6A1 SER 303 HB3 -0.03 0.03 0.06 -0.04 3.93 3.95 3jy6A1 ALA 304 H -0.10 0.34 -0.44 -0.55 8.40 7.66 3jy6A1 ALA 304 HA -0.09 0.03 0.46 -0.75 4.34 3.99 3jy6A1 ALA 304 HB3 -0.12 0.02 0.11 -0.04 1.41 1.38 3jy6A1 GLU 305 H -0.06 0.40 -0.26 -0.55 8.60 8.14 3jy6A1 GLU 305 HA -0.04 0.06 0.40 -0.75 4.29 3.95 3jy6A1 GLU 305 HB2 -0.03 0.12 0.17 -0.04 2.09 2.31 3jy6A1 GLU 305 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 3jy6A1 GLU 305 HG2 -0.04 0.17 0.07 -0.04 2.34 2.49 3jy6A1 GLU 305 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 3jy6A1 ILE 306 H -0.04 0.38 -0.29 -0.55 8.25 7.76 3jy6A1 ILE 306 HA -0.02 0.05 0.39 -0.75 4.18 3.84 3jy6A1 ILE 306 HB -0.02 0.10 0.09 -0.04 1.89 2.02 3jy6A1 ILE 306 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.42 3jy6A1 ILE 306 HG13 -0.01 0.18 0.05 -0.04 1.21 1.39 3jy6A1 ILE 306 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 3jy6A1 ILE 306 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 3jy6A1 MET 307 H -0.06 0.40 -0.26 -0.55 8.47 8.00 3jy6A1 MET 307 HA -0.08 0.03 0.31 -0.75 4.52 4.03 3jy6A1 MET 307 HB2 -0.09 0.02 0.03 -0.04 2.15 2.06 3jy6A1 MET 307 HB3 -0.11 0.10 0.11 -0.04 2.03 2.09 3jy6A1 MET 307 HG2 -0.13 -0.06 -0.17 -0.04 2.63 2.23 3jy6A1 MET 307 HG3 -0.21 0.04 -0.32 -0.04 2.56 2.03 3jy6A1 MET 307 HE3 -0.12 -0.03 -0.08 -0.04 2.10 1.83 3jy6A1 LEU 308 H -0.10 0.57 -0.23 -0.55 8.37 8.07 3jy6A1 LEU 308 HA -0.20 0.02 0.33 -0.75 4.35 3.75 3jy6A1 LEU 308 HB2 -0.05 0.11 0.05 -0.04 1.64 1.71 3jy6A1 LEU 308 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.53 3jy6A1 LEU 308 HG -0.10 0.19 -0.00 -0.04 1.64 1.69 3jy6A1 LEU 308 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.71 3jy6A1 LEU 308 HD23 -0.17 -0.02 -0.06 -0.04 0.89 0.60 3jy6A1 ARG 309 H -0.05 0.35 -0.50 -0.55 8.46 7.71 3jy6A1 ARG 309 HA -0.02 0.04 0.47 -0.75 4.34 4.07 3jy6A1 ARG 309 HB2 -0.02 0.20 0.20 -0.04 1.90 2.24 3jy6A1 ARG 309 HB3 -0.01 -0.08 0.00 -0.04 1.80 1.67 3jy6A1 ARG 309 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.58 3jy6A1 ARG 309 HG3 -0.02 0.12 0.02 -0.04 1.67 1.76 3jy6A1 ARG 309 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.07 3jy6A1 ARG 309 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3jy6A1 GLN 310 H -0.05 0.43 -0.07 -0.55 8.47 8.23 3jy6A1 GLN 310 HA -0.01 0.19 0.58 -0.75 4.36 4.36 3jy6A1 GLN 310 HB2 -0.05 0.09 0.18 -0.04 2.15 2.32 3jy6A1 GLN 310 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 3jy6A1 GLN 310 HG2 0.00 -0.02 0.10 -0.04 2.40 2.44 3jy6A1 GLN 310 HG3 -0.02 0.16 0.06 -0.04 2.39 2.55 3jy6A1 GLN 310 HE21 0.03 0.30 0.13 -0.04 6.97 7.39 3jy6A1 GLN 310 HE22 0.04 0.02 0.10 -0.04 7.69 7.82 3jy6A1 LEU 311 H -0.09 0.59 -0.04 -0.55 8.37 8.28 3jy6A1 LEU 311 HA -0.04 0.07 0.44 -0.75 4.35 4.06 3jy6A1 LEU 311 HB2 -0.20 0.05 0.09 -0.04 1.64 1.53 3jy6A1 LEU 311 HB3 -0.12 -0.02 0.01 -0.04 1.64 1.47 3jy6A1 LEU 311 HG -0.20 0.06 -0.02 -0.04 1.64 1.43 3jy6A1 LEU 311 HD13 -0.95 -0.04 -0.18 -0.04 0.93 -0.28 3jy6A1 LEU 311 HD23 -0.08 0.02 0.01 -0.04 0.89 0.80 3jy6A1 ALA 312 H -0.03 0.28 -0.52 -0.55 8.40 7.58 3jy6A1 ALA 312 HA 0.02 0.08 0.59 -0.75 4.34 4.28 3jy6A1 ALA 312 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 3jy6A1 GLY 313 H -0.00 0.39 -0.66 -0.55 8.43 7.61 3jy6A1 GLY 313 HA2 0.01 0.06 0.26 -0.51 4.01 3.82 3jy6A1 GLY 313 HA3 0.01 0.02 0.45 -0.51 4.01 3.99 3jy6A1 GLU 314 H -0.00 0.51 0.04 -0.55 8.60 8.60 3jy6A1 GLU 314 HA 0.01 0.06 0.66 -0.75 4.29 4.26 3jy6A1 GLU 314 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 3jy6A1 GLU 314 HB3 0.00 -0.04 -0.07 -0.04 1.99 1.84 3jy6A1 GLU 314 HG2 0.01 -0.01 -0.28 -0.04 2.34 2.02 3jy6A1 GLU 314 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.27 3jy6A1 LYS 315 H 0.01 0.15 0.08 -0.55 8.42 8.11 3jy6A1 LYS 315 HA 0.02 0.14 0.55 -0.75 4.32 4.27 3jy6A1 LYS 315 HB2 0.01 -0.06 0.21 -0.04 1.87 1.99 3jy6A1 LYS 315 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 3jy6A1 LYS 315 HG2 0.01 0.03 0.08 -0.04 1.46 1.54 3jy6A1 LYS 315 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 3jy6A1 LYS 315 HD2 0.01 0.05 -0.28 -0.04 1.69 1.43 3jy6A1 LYS 315 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 3jy6A1 LYS 315 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 3jy6A1 LYS 315 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3jy6A1 VAL 316 H 0.02 0.40 0.06 -0.55 8.24 8.16 3jy6A1 VAL 316 HA 0.02 -0.02 0.48 -0.75 4.13 3.85 3jy6A1 VAL 316 HB 0.03 0.00 0.12 -0.04 2.12 2.23 3jy6A1 VAL 316 HG13 0.02 0.02 -0.07 -0.04 0.97 0.90 3jy6A1 VAL 316 HG23 0.00 0.08 -0.10 -0.04 0.95 0.90 3jy6A1 ALA 317 H 0.02 0.08 0.18 -0.55 8.40 8.13 3jy6A1 ALA 317 HA 0.02 0.12 0.32 -0.75 4.34 4.05 3jy6A1 ALA 317 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 3jy6A1 PRO 318 HA 0.05 0.07 0.22 -0.51 4.44 4.27 3jy6A1 PRO 318 HB2 -0.03 0.17 -0.13 -0.04 2.28 2.24 3jy6A1 PRO 318 HB3 0.03 0.22 -0.24 -0.04 2.02 1.99 3jy6A1 PRO 318 HG2 -0.02 -0.06 0.02 -0.04 2.03 1.93 3jy6A1 PRO 318 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 3jy6A1 PRO 318 HD2 0.01 -0.00 0.10 -0.04 3.68 3.75 3jy6A1 PRO 318 HD3 0.02 0.18 0.14 -0.04 3.65 3.95 3jy6A1 GLU 319 H 0.03 0.50 -0.02 -0.55 8.60 8.56 3jy6A1 GLU 319 HA 0.01 0.17 0.87 -0.75 4.29 4.58 3jy6A1 GLU 319 HB2 0.01 -0.02 0.07 -0.04 2.09 2.12 3jy6A1 GLU 319 HB3 0.01 0.01 -0.06 -0.04 1.99 1.90 3jy6A1 GLU 319 HG2 0.02 0.19 -0.07 -0.04 2.34 2.45 3jy6A1 GLU 319 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.19 3jy6A1 LYS 320 H 0.02 0.12 0.15 -0.55 8.42 8.16 3jy6A1 LYS 320 HA 0.04 0.24 0.93 -0.75 4.32 4.77 3jy6A1 LYS 320 HB2 0.03 -0.02 -0.02 -0.04 1.87 1.81 3jy6A1 LYS 320 HB3 0.03 -0.09 -0.07 -0.04 1.79 1.62 3jy6A1 LYS 320 HG2 0.01 0.08 -0.13 -0.04 1.46 1.38 3jy6A1 LYS 320 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 3jy6A1 LYS 320 HD2 0.02 -0.11 -0.06 -0.04 1.69 1.50 3jy6A1 LYS 320 HD3 0.00 0.09 -0.01 -0.04 1.68 1.72 3jy6A1 LYS 320 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 3jy6A1 LYS 320 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.85 3jy6A1 MET 321 H 0.04 0.78 0.43 -0.55 8.47 9.18 3jy6A1 MET 321 HA 0.03 0.13 0.83 -0.75 4.52 4.76 3jy6A1 MET 321 HB2 0.02 0.06 0.05 -0.04 2.15 2.24 3jy6A1 MET 321 HB3 0.03 -0.00 0.26 -0.04 2.03 2.28 3jy6A1 MET 321 HG2 0.03 -0.07 -0.30 -0.04 2.63 2.25 3jy6A1 MET 321 HG3 0.02 0.04 -0.03 -0.04 2.56 2.56 3jy6A1 MET 321 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3jy6A1 VAL 322 H 0.04 0.23 0.10 -0.55 8.24 8.05 3jy6A1 VAL 322 HA 0.05 0.20 0.84 -0.75 4.13 4.47 3jy6A1 VAL 322 HB 0.05 -0.02 -0.09 -0.04 2.12 2.01 3jy6A1 VAL 322 HG13 0.04 0.02 0.09 -0.04 0.97 1.08 3jy6A1 VAL 322 HG23 0.06 -0.03 -0.29 -0.04 0.95 0.65 3jy6A1 ILE 323 H 0.07 0.71 0.31 -0.55 8.25 8.79 3jy6A1 ILE 323 HA 0.05 0.20 0.77 -0.75 4.18 4.45 3jy6A1 ILE 323 HB 0.08 -0.08 0.12 -0.04 1.89 1.98 3jy6A1 ILE 323 HG12 0.05 0.01 -0.15 -0.04 1.49 1.36 3jy6A1 ILE 323 HG13 0.04 -0.08 -0.09 -0.04 1.21 1.04 3jy6A1 ILE 323 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 3jy6A1 ILE 323 HD13 0.03 0.04 -0.12 -0.04 0.88 0.79 3jy6A1 PRO 324 HA 0.08 -0.23 0.52 -0.51 4.44 4.29 3jy6A1 PRO 324 HB2 0.05 0.16 0.00 -0.04 2.28 2.45 3jy6A1 PRO 324 HB3 0.05 -0.02 0.09 -0.04 2.02 2.09 3jy6A1 PRO 324 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3jy6A1 PRO 324 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 3jy6A1 PRO 324 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 3jy6A1 PRO 324 HD3 0.05 0.20 0.03 -0.04 3.65 3.88 3jy6A1 ALA 325 H 0.10 -0.09 0.19 -0.55 8.40 8.06 3jy6A1 ALA 325 HA 0.10 0.17 0.59 -0.75 4.34 4.44 3jy6A1 ALA 325 HB3 0.13 -0.04 -0.04 -0.04 1.41 1.42 3jy6A1 LYS 326 H 0.04 0.53 0.29 -0.55 8.42 8.73 3jy6A1 LYS 326 HA 0.01 0.20 0.96 -0.75 4.32 4.73 3jy6A1 LYS 326 HB2 0.02 -0.09 0.09 -0.04 1.87 1.84 3jy6A1 LYS 326 HB3 0.00 0.08 -0.07 -0.04 1.79 1.76 3jy6A1 LYS 326 HG2 0.04 0.02 -0.20 -0.04 1.46 1.28 3jy6A1 LYS 326 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 3jy6A1 LYS 326 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 3jy6A1 LYS 326 HD3 0.03 0.30 -0.48 -0.04 1.68 1.49 3jy6A1 LYS 326 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 3jy6A1 LYS 326 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.86 3jy6A1 LEU 327 H -0.02 0.22 0.08 -0.55 8.37 8.11 3jy6A1 LEU 327 HA -0.07 0.09 0.56 -0.75 4.35 4.18 3jy6A1 LEU 327 HB2 -0.05 -0.03 0.00 -0.04 1.64 1.52 3jy6A1 LEU 327 HB3 -0.05 0.00 0.16 -0.04 1.64 1.71 3jy6A1 LEU 327 HG -0.09 -0.01 -0.26 -0.04 1.64 1.24 3jy6A1 LEU 327 HD13 -0.08 0.02 -0.22 -0.04 0.93 0.61 3jy6A1 LEU 327 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.67 3jy6A1 GLN 328 H -0.04 0.83 0.37 -0.55 8.47 9.08 3jy6A1 GLN 328 HA -0.03 0.19 1.14 -0.75 4.36 4.90 3jy6A1 GLN 328 HB2 -0.02 0.05 -0.01 -0.04 2.15 2.13 3jy6A1 GLN 328 HB3 -0.01 -0.05 -0.12 -0.04 2.02 1.79 3jy6A1 GLN 328 HG2 -0.02 0.05 0.13 -0.04 2.40 2.53 3jy6A1 GLN 328 HG3 -0.02 -0.04 0.20 -0.04 2.39 2.49 3jy6A1 GLN 328 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 3jy6A1 GLN 328 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.64 3jy6A1 GLU 329 H -0.04 0.20 0.04 -0.55 8.60 8.26 3jy6A1 GLU 329 HA -0.04 0.13 0.31 -0.75 4.29 3.93 3jy6A1 GLU 329 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 3jy6A1 GLU 329 HB3 -0.03 0.08 0.05 -0.04 1.99 2.04 3jy6A1 GLU 329 HG2 -0.06 0.04 0.00 -0.04 2.34 2.29 3jy6A1 GLU 329 HG3 -0.08 0.02 -0.04 -0.04 2.34 2.21