============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 14 0.900 -1.142 -32.088 -5.300 -99.200 -91.000 PHE 16 1.000 -0.007 -31.456 -13.830 -99.200 -91.000 PHE 37 1.000 7.837 -18.111 -14.824 -99.200 -91.000 TRP 38 1.040 2.845 -21.125 -9.623 -99.200 -91.000 TRP6 38 1.020 3.224 -22.768 -7.970 -99.200 -91.000 TYR 52 0.840 15.480 -14.317 -12.294 -99.200 -91.000 PHE 54 1.000 11.786 -12.472 -23.628 -99.200 -91.000 PHE 60 1.000 18.988 -7.616 -14.700 -99.200 -91.000 TYR 65 0.840 9.581 -9.584 -18.494 -99.200 -91.000 HIS 68 0.900 6.176 -8.687 -5.935 -99.200 -91.000 PHE 79 1.000 -0.586 -12.688 -12.066 -99.200 -91.000 TYR 91 0.840 8.860 -15.280 -20.919 -99.200 -91.000 PHE 93 1.000 12.527 -17.876 -16.161 -99.200 -91.000 HIS 103 0.900 13.190 -30.309 -17.357 -99.200 -91.000 TYR 113 0.840 -0.394 -15.136 -26.620 -99.200 -91.000 PHE 122 1.000 -12.075 -27.159 -25.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtdA19 GLU 1 H 0.01 0.00 0.05 -0.55 8.60 8.12 2jtdA19 GLU 1 HA 0.01 -0.04 0.18 -0.75 4.29 3.69 2jtdA19 GLU 1 HB2 0.05 -0.01 0.11 -0.04 2.09 2.19 2jtdA19 GLU 1 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 2jtdA19 GLU 1 HG2 0.05 0.00 0.02 -0.04 2.34 2.37 2jtdA19 GLU 1 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 2jtdA19 GLU 2 H -0.01 0.14 0.08 -0.55 8.60 8.26 2jtdA19 GLU 2 HA -0.06 0.13 0.88 -0.75 4.29 4.49 2jtdA19 GLU 2 HB2 -0.04 0.02 -0.02 -0.04 2.09 2.00 2jtdA19 GLU 2 HB3 -0.03 0.04 0.07 -0.04 1.99 2.02 2jtdA19 GLU 2 HG2 -0.02 -0.02 0.15 -0.04 2.34 2.41 2jtdA19 GLU 2 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 2jtdA19 GLU 3 H -0.14 0.24 0.13 -0.55 8.60 8.28 2jtdA19 GLU 3 HA -0.04 0.23 0.93 -0.75 4.29 4.66 2jtdA19 GLU 3 HB2 -0.09 0.11 -0.23 -0.04 2.09 1.83 2jtdA19 GLU 3 HB3 -0.43 -0.08 0.00 -0.04 1.99 1.44 2jtdA19 GLU 3 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 2jtdA19 GLU 3 HG3 0.21 0.09 -0.05 -0.04 2.34 2.55 2jtdA19 MET 4 H -0.01 0.24 0.14 -0.55 8.47 8.29 2jtdA19 MET 4 HA -0.05 0.12 0.22 -0.75 4.52 4.06 2jtdA19 MET 4 HB2 -0.00 0.06 0.09 -0.04 2.15 2.26 2jtdA19 MET 4 HB3 0.02 0.01 0.09 -0.04 2.03 2.11 2jtdA19 MET 4 HG2 0.02 -0.00 -0.20 -0.04 2.63 2.41 2jtdA19 MET 4 HG3 -0.01 0.02 0.01 -0.04 2.56 2.54 2jtdA19 MET 4 HE3 0.02 0.01 -0.04 -0.04 2.10 2.04 2jtdA19 LYS 5 H 0.03 0.10 -0.13 -0.55 8.42 7.87 2jtdA19 LYS 5 HA 0.13 0.13 0.33 -0.75 4.32 4.15 2jtdA19 LYS 5 HB2 0.20 -0.03 -0.00 -0.04 1.87 1.99 2jtdA19 LYS 5 HB3 0.36 0.07 0.02 -0.04 1.79 2.19 2jtdA19 LYS 5 HG2 0.14 -0.10 0.05 -0.04 1.46 1.50 2jtdA19 LYS 5 HG3 0.19 0.10 0.00 -0.04 1.46 1.71 2jtdA19 LYS 5 HD2 0.36 0.06 -0.04 -0.04 1.69 2.04 2jtdA19 LYS 5 HD3 0.28 -0.04 -0.04 -0.04 1.68 1.84 2jtdA19 LYS 5 HE2 0.08 -0.04 -0.02 -0.04 2.99 2.97 2jtdA19 LYS 5 HE3 0.07 0.06 -0.03 -0.04 2.99 3.06 2jtdA19 ARG 6 H -0.15 0.16 -0.41 -0.55 8.46 7.51 2jtdA19 ARG 6 HA -0.14 0.06 0.32 -0.75 4.34 3.83 2jtdA19 ARG 6 HB2 -0.42 -0.04 0.03 -0.04 1.90 1.43 2jtdA19 ARG 6 HB3 -0.22 0.12 0.05 -0.04 1.80 1.71 2jtdA19 ARG 6 HG2 -0.12 0.03 -0.09 -0.04 1.67 1.45 2jtdA19 ARG 6 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.55 2jtdA19 ARG 6 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.04 2jtdA19 ARG 6 HD3 -0.18 -0.00 -0.04 -0.04 3.22 2.95 2jtdA19 LEU 7 H -0.14 0.24 -0.23 -0.55 8.37 7.70 2jtdA19 LEU 7 HA -0.14 0.06 0.43 -0.75 4.35 3.95 2jtdA19 LEU 7 HB2 -0.09 0.09 0.13 -0.04 1.64 1.72 2jtdA19 LEU 7 HB3 -0.09 0.03 0.00 -0.04 1.64 1.55 2jtdA19 LEU 7 HG -0.09 0.02 0.01 -0.04 1.64 1.54 2jtdA19 LEU 7 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 2jtdA19 LEU 7 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2jtdA19 LEU 8 H -0.22 0.22 -0.39 -0.55 8.37 7.43 2jtdA19 LEU 8 HA -0.16 0.13 0.58 -0.75 4.35 4.15 2jtdA19 LEU 8 HB2 -0.47 0.07 0.09 -0.04 1.64 1.29 2jtdA19 LEU 8 HB3 -0.07 -0.03 -0.02 -0.04 1.64 1.49 2jtdA19 LEU 8 HG -0.04 0.17 -0.03 -0.04 1.64 1.70 2jtdA19 LEU 8 HD13 0.20 -0.03 -0.08 -0.04 0.93 0.98 2jtdA19 LEU 8 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.76 2jtdA19 ALA 9 H -0.57 0.37 -0.07 -0.55 8.40 7.58 2jtdA19 ALA 9 HA -0.52 0.02 0.34 -0.75 4.34 3.43 2jtdA19 ALA 9 HB3 -0.34 -0.03 0.01 -0.04 1.41 1.01 2jtdA19 LEU 10 H -0.29 0.43 -0.28 -0.55 8.37 7.68 2jtdA19 LEU 10 HA -0.39 -0.12 0.35 -0.75 4.35 3.43 2jtdA19 LEU 10 HB2 -0.19 -0.01 0.10 -0.04 1.64 1.50 2jtdA19 LEU 10 HB3 -0.21 0.13 0.09 -0.04 1.64 1.61 2jtdA19 LEU 10 HG -0.22 0.11 -0.23 -0.04 1.64 1.27 2jtdA19 LEU 10 HD13 -0.20 -0.05 -0.01 -0.04 0.93 0.64 2jtdA19 LEU 10 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.68 2jtdA19 SER 11 H -0.88 0.01 0.12 -0.55 8.46 7.17 2jtdA19 SER 11 HA -0.35 0.24 0.79 -0.75 4.49 4.41 2jtdA19 SER 11 HB2 -1.60 -0.01 -0.01 -0.04 3.95 2.29 2jtdA19 SER 11 HB3 -0.34 -0.13 0.13 -0.04 3.93 3.55 2jtdA19 GLN 12 H -0.20 0.15 0.10 -0.55 8.47 7.98 2jtdA19 GLN 12 HA -0.11 0.11 0.63 -0.75 4.36 4.24 2jtdA19 GLN 12 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 2jtdA19 GLN 12 HB3 0.01 0.04 -0.06 -0.04 2.02 1.96 2jtdA19 GLN 12 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.24 2jtdA19 GLN 12 HG3 -0.04 0.02 -0.02 -0.04 2.39 2.31 2jtdA19 GLN 12 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 2jtdA19 GLN 12 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.55 2jtdA19 GLU 13 H -0.01 0.15 0.11 -0.55 8.60 8.30 2jtdA19 GLU 13 HA 0.23 0.08 0.47 -0.75 4.29 4.32 2jtdA19 GLU 13 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 2jtdA19 GLU 13 HB3 0.06 -0.00 0.19 -0.04 1.99 2.19 2jtdA19 GLU 13 HG2 0.18 0.01 -0.04 -0.04 2.34 2.44 2jtdA19 GLU 13 HG3 0.07 -0.01 -0.02 -0.04 2.34 2.33 2jtdA19 HIS 14 H 0.32 0.36 0.20 -0.55 8.41 8.75 2jtdA19 HIS 14 HA 0.08 0.08 0.59 -0.75 4.63 4.62 2jtdA19 HIS 14 HB2 0.07 0.01 -0.36 -0.04 3.26 2.94 2jtdA19 HIS 14 HB3 0.12 0.01 -0.09 -0.04 3.20 3.19 2jtdA19 HIS 14 HD2 0.14 0.08 -0.51 -0.04 6.97 6.64 2jtdA19 HIS 14 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 2jtdA19 LYS 15 H -0.21 0.14 0.05 -0.55 8.42 7.85 2jtdA19 LYS 15 HA 0.07 0.06 0.46 -0.75 4.32 4.15 2jtdA19 LYS 15 HB2 -0.09 -0.06 0.16 -0.04 1.87 1.83 2jtdA19 LYS 15 HB3 -0.01 0.04 -0.05 -0.04 1.79 1.73 2jtdA19 LYS 15 HG2 -0.03 0.05 0.01 -0.04 1.46 1.46 2jtdA19 LYS 15 HG3 -0.01 0.06 0.00 -0.04 1.46 1.47 2jtdA19 LYS 15 HD2 0.00 -0.12 -0.11 -0.04 1.69 1.43 2jtdA19 LYS 15 HD3 -0.05 -0.04 0.02 -0.04 1.68 1.57 2jtdA19 LYS 15 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2jtdA19 LYS 15 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.88 2jtdA19 PHE 16 H 0.24 0.23 0.30 -0.55 8.34 8.55 2jtdA19 PHE 16 HA 0.10 0.15 0.87 -0.75 4.62 4.98 2jtdA19 PHE 16 HB2 0.10 0.02 0.06 -0.04 3.15 3.29 2jtdA19 PHE 16 HB3 0.03 0.01 0.16 -0.04 3.06 3.22 2jtdA19 PHE 16 HD2 0.03 0.01 -0.03 -0.04 7.28 7.25 2jtdA19 PHE 16 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 2jtdA19 PHE 16 HZ 0.02 -0.01 0.02 -0.04 7.32 7.31 2jtdA19 PRO 17 HA -0.06 0.07 0.64 -0.51 4.44 4.58 2jtdA19 PRO 17 HB2 0.00 0.01 -0.11 -0.04 2.28 2.13 2jtdA19 PRO 17 HB3 0.03 0.05 0.10 -0.04 2.02 2.17 2jtdA19 PRO 17 HG2 -0.02 0.01 -0.01 -0.04 2.03 1.96 2jtdA19 PRO 17 HG3 -0.05 0.14 -0.05 -0.04 2.03 2.03 2jtdA19 PRO 17 HD2 0.12 -0.12 0.29 -0.04 3.68 3.92 2jtdA19 PRO 17 HD3 0.22 0.14 0.17 -0.04 3.65 4.14 2jtdA19 THR 18 H -0.05 0.13 0.09 -0.55 8.28 7.89 2jtdA19 THR 18 HA -0.04 0.13 0.39 -0.75 4.39 4.12 2jtdA19 THR 18 HB -0.03 -0.02 0.04 -0.04 4.32 4.26 2jtdA19 THR 18 HG23 -0.06 0.03 -0.05 -0.04 1.22 1.10 2jtdA19 VAL 19 H -0.03 0.41 0.10 -0.55 8.24 8.17 2jtdA19 VAL 19 HA -0.04 0.16 0.67 -0.75 4.13 4.17 2jtdA19 VAL 19 HB -0.03 0.05 -0.27 -0.04 2.12 1.83 2jtdA19 VAL 19 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.61 2jtdA19 VAL 19 HG23 -0.03 -0.00 -0.32 -0.04 0.95 0.56 2jtdA19 PRO 20 HA -0.02 0.08 0.30 -0.51 4.44 4.28 2jtdA19 PRO 20 HB2 -0.02 -0.13 0.13 -0.04 2.28 2.22 2jtdA19 PRO 20 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2jtdA19 PRO 20 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2jtdA19 PRO 20 HG3 -0.03 0.07 0.06 -0.04 2.03 2.10 2jtdA19 PRO 20 HD2 -0.04 0.06 0.14 -0.04 3.68 3.80 2jtdA19 PRO 20 HD3 -0.03 0.21 0.09 -0.04 3.65 3.88 2jtdA19 THR 21 H -0.02 -0.01 -0.15 -0.55 8.28 7.55 2jtdA19 THR 21 HA -0.01 0.20 0.50 -0.75 4.39 4.32 2jtdA19 THR 21 HB -0.02 -0.31 0.22 -0.04 4.32 4.17 2jtdA19 THR 21 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2jtdA19 LYS 22 H -0.02 -0.13 0.12 -0.55 8.42 7.84 2jtdA19 LYS 22 HA -0.01 0.28 0.66 -0.75 4.32 4.49 2jtdA19 LYS 22 HB2 -0.00 -0.20 -0.17 -0.04 1.87 1.46 2jtdA19 LYS 22 HB3 0.01 0.09 -0.26 -0.04 1.79 1.58 2jtdA19 LYS 22 HG2 0.00 0.00 -0.55 -0.04 1.46 0.88 2jtdA19 LYS 22 HG3 0.01 0.06 -0.12 -0.04 1.46 1.37 2jtdA19 LYS 22 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 2jtdA19 LYS 22 HD3 0.01 0.13 0.07 -0.04 1.68 1.84 2jtdA19 LYS 22 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 2jtdA19 LYS 22 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 2jtdA19 SER 23 H -0.03 -0.13 0.02 -0.55 8.46 7.78 2jtdA19 SER 23 HA -0.04 0.34 0.33 -0.75 4.49 4.36 2jtdA19 SER 23 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.93 2jtdA19 SER 23 HB3 -0.03 0.03 -0.14 -0.04 3.93 3.76 2jtdA19 GLU 24 H -0.09 0.57 0.35 -0.55 8.60 8.89 2jtdA19 GLU 24 HA -0.04 -0.04 0.22 -0.75 4.29 3.67 2jtdA19 GLU 24 HB2 -0.04 0.08 -0.10 -0.04 2.09 2.00 2jtdA19 GLU 24 HB3 -0.07 0.07 -0.17 -0.04 1.99 1.78 2jtdA19 GLU 24 HG2 0.03 0.01 -0.03 -0.04 2.34 2.30 2jtdA19 GLU 24 HG3 -0.03 0.18 0.01 -0.04 2.34 2.46 2jtdA19 LEU 25 H -0.09 0.14 0.05 -0.55 8.37 7.93 2jtdA19 LEU 25 HA -0.43 0.14 0.67 -0.75 4.35 3.98 2jtdA19 LEU 25 HB2 -0.15 -0.08 -0.05 -0.04 1.64 1.32 2jtdA19 LEU 25 HB3 -0.15 0.00 0.01 -0.04 1.64 1.46 2jtdA19 LEU 25 HG -0.34 -0.06 -0.14 -0.04 1.64 1.06 2jtdA19 LEU 25 HD13 -0.59 0.02 -0.32 -0.04 0.93 -0.01 2jtdA19 LEU 25 HD23 -1.06 0.03 -0.15 -0.04 0.89 -0.33 2jtdA19 ALA 26 H -0.83 0.49 0.36 -0.55 8.40 7.87 2jtdA19 ALA 26 HA -0.29 0.14 0.99 -0.75 4.34 4.43 2jtdA19 ALA 26 HB3 -0.94 0.02 0.08 -0.04 1.41 0.53 2jtdA19 VAL 27 H -0.13 0.19 0.14 -0.55 8.24 7.89 2jtdA19 VAL 27 HA -0.07 0.20 0.99 -0.75 4.13 4.49 2jtdA19 VAL 27 HB 0.01 0.01 0.12 -0.04 2.12 2.21 2jtdA19 VAL 27 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 2jtdA19 VAL 27 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 2jtdA19 GLU 28 H 0.15 0.74 0.36 -0.55 8.60 9.30 2jtdA19 GLU 28 HA 0.08 0.17 1.00 -0.75 4.29 4.78 2jtdA19 GLU 28 HB2 0.24 0.00 0.16 -0.04 2.09 2.45 2jtdA19 GLU 28 HB3 0.12 0.01 0.02 -0.04 1.99 2.10 2jtdA19 GLU 28 HG2 0.56 -0.02 -0.24 -0.04 2.34 2.60 2jtdA19 GLU 28 HG3 0.32 0.01 -0.05 -0.04 2.34 2.58 2jtdA19 ILE 29 H 0.06 0.25 0.16 -0.55 8.25 8.17 2jtdA19 ILE 29 HA 0.08 0.09 1.03 -0.75 4.18 4.63 2jtdA19 ILE 29 HB 0.06 0.02 0.08 -0.04 1.89 2.02 2jtdA19 ILE 29 HG12 0.08 -0.00 -0.22 -0.04 1.49 1.31 2jtdA19 ILE 29 HG13 0.08 -0.00 -0.34 -0.04 1.21 0.91 2jtdA19 ILE 29 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.74 2jtdA19 ILE 29 HD13 0.06 -0.00 -0.19 -0.04 0.88 0.70 2jtdA19 LEU 30 H 0.06 0.43 0.18 -0.55 8.37 8.49 2jtdA19 LEU 30 HA 0.04 0.16 0.86 -0.75 4.35 4.66 2jtdA19 LEU 30 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 2jtdA19 LEU 30 HB3 0.04 -0.08 0.01 -0.04 1.64 1.56 2jtdA19 LEU 30 HG 0.09 -0.02 -0.34 -0.04 1.64 1.32 2jtdA19 LEU 30 HD13 0.10 0.00 -0.09 -0.04 0.93 0.90 2jtdA19 LEU 30 HD23 0.04 0.05 0.00 -0.04 0.89 0.94 2jtdA19 GLU 31 H 0.03 0.25 0.06 -0.55 8.60 8.40 2jtdA19 GLU 31 HA 0.06 0.14 0.29 -0.75 4.29 4.02 2jtdA19 GLU 31 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2jtdA19 GLU 31 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 2jtdA19 GLU 31 HG2 0.01 0.26 0.08 -0.04 2.34 2.65 2jtdA19 GLU 31 HG3 0.03 -0.09 0.16 -0.04 2.34 2.39 2jtdA19 LYS 32 H 0.02 -0.00 -0.43 -0.55 8.42 7.46 2jtdA19 LYS 32 HA 0.01 0.15 0.58 -0.75 4.32 4.30 2jtdA19 LYS 32 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.80 2jtdA19 LYS 32 HB3 0.00 0.01 0.10 -0.04 1.79 1.87 2jtdA19 LYS 32 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2jtdA19 LYS 32 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 2jtdA19 LYS 32 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2jtdA19 LYS 32 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 2jtdA19 LYS 32 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2jtdA19 LYS 32 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2jtdA19 GLY 33 H 0.01 0.42 -0.57 -0.55 8.43 7.75 2jtdA19 GLY 33 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 2jtdA19 GLY 33 HA3 -0.02 -0.07 0.38 -0.51 4.01 3.79 2jtdA19 GLN 34 H -0.07 0.04 0.10 -0.55 8.47 8.00 2jtdA19 GLN 34 HA -0.18 0.10 0.33 -0.75 4.36 3.86 2jtdA19 GLN 34 HB2 -0.39 -0.03 -0.02 -0.04 2.15 1.67 2jtdA19 GLN 34 HB3 -0.61 0.19 0.16 -0.04 2.02 1.72 2jtdA19 GLN 34 HG2 -0.29 -0.01 0.01 -0.04 2.40 2.06 2jtdA19 GLN 34 HG3 -0.17 -0.09 0.03 -0.04 2.39 2.12 2jtdA19 GLN 34 HE21 -0.55 0.05 -0.22 -0.04 6.97 6.22 2jtdA19 GLN 34 HE22 -0.28 -0.05 -0.10 -0.04 7.69 7.22 2jtdA19 VAL 35 H -0.23 0.40 0.24 -0.55 8.24 8.10 2jtdA19 VAL 35 HA 0.03 0.09 1.01 -0.75 4.13 4.51 2jtdA19 VAL 35 HB -0.05 0.02 -0.02 -0.04 2.12 2.03 2jtdA19 VAL 35 HG13 -0.12 0.01 0.06 -0.04 0.97 0.88 2jtdA19 VAL 35 HG23 0.06 0.00 -0.13 -0.04 0.95 0.85 2jtdA19 ARG 36 H 0.17 0.65 0.31 -0.55 8.46 9.03 2jtdA19 ARG 36 HA 0.62 0.06 0.88 -0.75 4.34 5.14 2jtdA19 ARG 36 HB2 0.45 -0.04 -0.06 -0.04 1.90 2.21 2jtdA19 ARG 36 HB3 0.24 0.05 0.17 -0.04 1.80 2.22 2jtdA19 ARG 36 HG2 0.32 -0.07 -0.14 -0.04 1.67 1.75 2jtdA19 ARG 36 HG3 0.11 -0.06 -0.03 -0.04 1.67 1.64 2jtdA19 ARG 36 HD2 -0.20 0.18 -0.09 -0.04 3.22 3.06 2jtdA19 ARG 36 HD3 -0.10 0.14 -0.05 -0.04 3.22 3.17 2jtdA19 PHE 37 H 0.45 0.34 0.32 -0.55 8.34 8.90 2jtdA19 PHE 37 HA 0.07 0.17 1.04 -0.75 4.62 5.15 2jtdA19 PHE 37 HB2 -0.04 -0.04 -0.04 -0.04 3.15 2.98 2jtdA19 PHE 37 HB3 0.04 0.30 0.31 -0.04 3.06 3.66 2jtdA19 PHE 37 HD2 -0.08 -0.05 -0.15 -0.04 7.28 6.96 2jtdA19 PHE 37 HE2 -0.30 -0.02 -0.18 -0.04 7.38 6.84 2jtdA19 PHE 37 HZ -1.56 -0.04 -0.16 -0.04 7.32 5.52 2jtdA19 TRP 38 H -0.45 0.50 0.32 -0.55 7.97 7.79 2jtdA19 TRP 38 HA -0.09 0.05 0.92 -0.75 4.62 4.75 2jtdA19 TRP 38 HB2 -0.07 -0.01 -0.02 -0.04 3.23 3.10 2jtdA19 TRP 38 HB3 -0.05 0.02 -0.21 -0.04 3.23 2.95 2jtdA19 TRP 38 HD1 -0.05 -0.04 -0.20 -0.04 7.22 6.89 2jtdA19 TRP 38 HE1 -0.05 -0.03 -0.11 -0.04 10.20 9.96 2jtdA19 TRP 38 HE3 -0.06 0.04 -0.32 -0.04 7.59 7.20 2jtdA19 TRP 38 HZ2 -0.02 0.04 -0.03 -0.04 7.44 7.39 2jtdA19 TRP 38 HZ3 -0.03 -0.02 -0.18 -0.04 7.13 6.86 2jtdA19 TRP 38 HH2 0.00 0.02 -0.07 -0.04 7.19 7.10 2jtdA19 MET 39 H 0.05 0.79 0.40 -0.55 8.47 9.16 2jtdA19 MET 39 HA -0.44 0.20 0.92 -0.75 4.52 4.45 2jtdA19 MET 39 HB2 -0.16 0.02 -0.02 -0.04 2.15 1.96 2jtdA19 MET 39 HB3 -0.33 -0.06 -0.09 -0.04 2.03 1.51 2jtdA19 MET 39 HG2 -0.03 0.06 -0.00 -0.04 2.63 2.61 2jtdA19 MET 39 HG3 0.01 -0.07 -0.08 -0.04 2.56 2.38 2jtdA19 MET 39 HE3 -0.02 0.01 -0.28 -0.04 2.10 1.77 2jtdA19 GLN 40 H -0.12 0.33 0.21 -0.55 8.47 8.34 2jtdA19 GLN 40 HA 0.10 0.11 1.03 -0.75 4.36 4.84 2jtdA19 GLN 40 HB2 0.27 -0.05 -0.10 -0.04 2.15 2.22 2jtdA19 GLN 40 HB3 0.05 0.08 0.11 -0.04 2.02 2.21 2jtdA19 GLN 40 HG2 0.05 0.09 -0.39 -0.04 2.40 2.11 2jtdA19 GLN 40 HG3 0.10 -0.03 -0.12 -0.04 2.39 2.31 2jtdA19 GLN 40 HE21 0.07 -0.04 -0.07 -0.04 6.97 6.90 2jtdA19 GLN 40 HE22 0.07 0.07 -0.09 -0.04 7.69 7.69 2jtdA19 ALA 41 H 0.05 0.60 0.21 -0.55 8.40 8.71 2jtdA19 ALA 41 HA 0.01 0.04 0.80 -0.75 4.34 4.43 2jtdA19 ALA 41 HB3 0.03 0.01 0.07 -0.04 1.41 1.47 2jtdA19 GLU 42 H 0.01 0.04 0.09 -0.55 8.60 8.19 2jtdA19 GLU 42 HA 0.01 0.14 0.40 -0.75 4.29 4.09 2jtdA19 GLU 42 HB2 0.00 0.06 0.00 -0.04 2.09 2.12 2jtdA19 GLU 42 HB3 -0.00 -0.11 0.06 -0.04 1.99 1.90 2jtdA19 GLU 42 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 2jtdA19 GLU 42 HG3 0.01 -0.05 0.15 -0.04 2.34 2.40 2jtdA19 LYS 43 H 0.01 0.08 -0.06 -0.55 8.42 7.90 2jtdA19 LYS 43 HA 0.02 0.30 0.33 -0.75 4.32 4.22 2jtdA19 LYS 43 HB2 0.01 -0.02 -0.09 -0.04 1.87 1.74 2jtdA19 LYS 43 HB3 0.01 -0.18 0.15 -0.04 1.79 1.73 2jtdA19 LYS 43 HG2 0.01 0.09 0.13 -0.04 1.46 1.66 2jtdA19 LYS 43 HG3 0.01 0.05 -0.44 -0.04 1.46 1.04 2jtdA19 LYS 43 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2jtdA19 LYS 43 HD3 0.01 0.03 0.00 -0.04 1.68 1.67 2jtdA19 LYS 43 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2jtdA19 LYS 43 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 2jtdA19 LEU 44 H 0.02 0.16 0.08 -0.55 8.37 8.09 2jtdA19 LEU 44 HA 0.03 0.24 0.84 -0.75 4.35 4.71 2jtdA19 LEU 44 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 2jtdA19 LEU 44 HB3 0.03 0.02 -0.09 -0.04 1.64 1.56 2jtdA19 LEU 44 HG 0.02 -0.04 0.00 -0.04 1.64 1.58 2jtdA19 LEU 44 HD13 0.02 0.01 -0.23 -0.04 0.93 0.70 2jtdA19 LEU 44 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2jtdA19 SER 45 H 0.02 0.02 -0.02 -0.55 8.46 7.93 2jtdA19 SER 45 HA 0.02 0.23 0.95 -0.75 4.49 4.94 2jtdA19 SER 45 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 2jtdA19 SER 45 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 2jtdA19 SER 46 H 0.02 0.40 0.07 -0.55 8.46 8.40 2jtdA19 SER 46 HA 0.01 0.13 0.48 -0.75 4.49 4.35 2jtdA19 SER 46 HB2 0.01 0.06 -0.24 -0.04 3.95 3.73 2jtdA19 SER 46 HB3 0.01 -0.16 0.14 -0.04 3.93 3.88 2jtdA19 ASN 47 H 0.01 0.17 0.12 -0.55 8.53 8.28 2jtdA19 ASN 47 HA 0.01 0.21 0.71 -0.75 4.76 4.94 2jtdA19 ASN 47 HB2 0.00 0.04 0.19 -0.04 2.88 3.07 2jtdA19 ASN 47 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 2jtdA19 ASN 47 HD21 0.00 -0.01 0.08 -0.04 7.03 7.06 2jtdA19 ASN 47 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.74 2jtdA19 ALA 48 H 0.01 -0.05 -0.50 -0.55 8.40 7.31 2jtdA19 ALA 48 HA -0.00 0.25 0.60 -0.75 4.34 4.44 2jtdA19 ALA 48 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 2jtdA19 LYS 49 H -0.00 0.25 0.38 -0.55 8.42 8.50 2jtdA19 LYS 49 HA 0.01 0.15 0.79 -0.75 4.32 4.51 2jtdA19 LYS 49 HB2 0.00 -0.00 -0.01 -0.04 1.87 1.82 2jtdA19 LYS 49 HB3 0.01 0.06 0.02 -0.04 1.79 1.83 2jtdA19 LYS 49 HG2 -0.00 0.02 0.24 -0.04 1.46 1.67 2jtdA19 LYS 49 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.41 2jtdA19 LYS 49 HD2 0.00 0.04 0.03 -0.04 1.69 1.73 2jtdA19 LYS 49 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2jtdA19 LYS 49 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 2jtdA19 LYS 49 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2jtdA19 VAL 50 H -0.03 0.21 0.10 -0.55 8.24 7.97 2jtdA19 VAL 50 HA -0.05 0.28 0.98 -0.75 4.13 4.59 2jtdA19 VAL 50 HB -0.04 0.01 -0.12 -0.04 2.12 1.93 2jtdA19 VAL 50 HG13 -0.09 0.01 0.05 -0.04 0.97 0.90 2jtdA19 VAL 50 HG23 -0.16 -0.01 -0.26 -0.04 0.95 0.47 2jtdA19 SER 51 H -0.06 0.47 0.16 -0.55 8.46 8.48 2jtdA19 SER 51 HA -0.13 0.12 0.71 -0.75 4.49 4.43 2jtdA19 SER 51 HB2 -0.06 -0.04 0.16 -0.04 3.95 3.97 2jtdA19 SER 51 HB3 -0.06 0.02 -0.03 -0.04 3.93 3.82 2jtdA19 TYR 52 H -0.00 0.20 0.12 -0.55 8.29 8.05 2jtdA19 TYR 52 HA -0.31 0.11 0.57 -0.75 4.56 4.17 2jtdA19 TYR 52 HB2 -0.18 0.03 0.26 -0.04 3.06 3.14 2jtdA19 TYR 52 HB3 -0.05 -0.01 0.00 -0.04 2.98 2.88 2jtdA19 TYR 52 HD2 0.25 -0.02 -0.02 -0.04 7.15 7.32 2jtdA19 TYR 52 HE2 0.12 -0.01 -0.06 -0.04 6.85 6.86 2jtdA19 ILE 53 H -0.73 0.34 0.12 -0.55 8.25 7.43 2jtdA19 ILE 53 HA -0.16 0.25 0.78 -0.75 4.18 4.30 2jtdA19 ILE 53 HB -0.22 0.46 0.23 -0.04 1.89 2.31 2jtdA19 ILE 53 HG12 -0.09 0.01 -0.13 -0.04 1.49 1.24 2jtdA19 ILE 53 HG13 -0.10 0.01 -0.30 -0.04 1.21 0.78 2jtdA19 ILE 53 HG23 -0.13 -0.08 -0.12 -0.04 0.93 0.56 2jtdA19 ILE 53 HD13 -0.10 -0.02 -0.45 -0.04 0.88 0.27 2jtdA19 PHE 54 H -0.04 0.93 0.21 -0.55 8.34 8.88 2jtdA19 PHE 54 HA -0.29 0.16 0.99 -0.75 4.62 4.73 2jtdA19 PHE 54 HB2 -0.18 -0.02 -0.06 -0.04 3.15 2.85 2jtdA19 PHE 54 HB3 -0.19 0.10 0.12 -0.04 3.06 3.05 2jtdA19 PHE 54 HD2 -0.77 0.01 -0.13 -0.04 7.28 6.34 2jtdA19 PHE 54 HE2 -0.27 -0.07 -0.10 -0.04 7.38 6.90 2jtdA19 PHE 54 HZ -0.06 0.07 -0.33 -0.04 7.32 6.95 2jtdA19 ASN 55 H -0.41 0.67 0.22 -0.55 8.53 8.47 2jtdA19 ASN 55 HA -0.30 0.03 0.33 -0.75 4.76 4.07 2jtdA19 ASN 55 HB2 -0.88 -0.10 -0.06 -0.04 2.88 1.80 2jtdA19 ASN 55 HB3 -0.53 0.18 0.11 -0.04 2.79 2.51 2jtdA19 ASN 55 HD21 -0.29 -0.13 0.09 -0.04 7.03 6.66 2jtdA19 ASN 55 HD22 -0.16 0.02 0.04 -0.04 7.74 7.59 2jtdA19 GLU 56 H -0.17 0.07 -0.37 -0.55 8.60 7.59 2jtdA19 GLU 56 HA -0.10 -0.00 0.15 -0.75 4.29 3.59 2jtdA19 GLU 56 HB2 -0.09 0.29 0.09 -0.04 2.09 2.34 2jtdA19 GLU 56 HB3 -0.06 -0.02 0.18 -0.04 1.99 2.05 2jtdA19 GLU 56 HG2 -0.07 -0.00 -0.05 -0.04 2.34 2.18 2jtdA19 GLU 56 HG3 -0.09 -0.08 -0.29 -0.04 2.34 1.84 2jtdA19 LYS 57 H -0.11 0.20 -0.60 -0.55 8.42 7.36 2jtdA19 LYS 57 HA -0.04 0.16 0.93 -0.75 4.32 4.61 2jtdA19 LYS 57 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 2jtdA19 LYS 57 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.74 2jtdA19 LYS 57 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2jtdA19 LYS 57 HG3 -0.10 0.11 -0.39 -0.04 1.46 1.04 2jtdA19 LYS 57 HD2 0.00 0.05 -0.00 -0.04 1.69 1.69 2jtdA19 LYS 57 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 2jtdA19 LYS 57 HE2 -0.15 0.07 0.04 -0.04 2.99 2.91 2jtdA19 LYS 57 HE3 -0.04 -0.07 -0.01 -0.04 2.99 2.83 2jtdA19 GLU 58 H -0.06 0.15 0.11 -0.55 8.60 8.26 2jtdA19 GLU 58 HA -0.14 0.38 0.78 -0.75 4.29 4.56 2jtdA19 GLU 58 HB2 -0.08 -0.03 0.18 -0.04 2.09 2.12 2jtdA19 GLU 58 HB3 -0.20 0.04 0.05 -0.04 1.99 1.84 2jtdA19 GLU 58 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.19 2jtdA19 GLU 58 HG3 -0.06 -0.02 -0.01 -0.04 2.34 2.21 2jtdA19 ILE 59 H -0.24 0.37 0.30 -0.55 8.25 8.13 2jtdA19 ILE 59 HA -0.27 0.16 0.70 -0.75 4.18 4.02 2jtdA19 ILE 59 HB -0.51 0.03 0.00 -0.04 1.89 1.36 2jtdA19 ILE 59 HG12 -0.14 0.11 -0.08 -0.04 1.49 1.34 2jtdA19 ILE 59 HG13 -0.24 -0.03 -0.20 -0.04 1.21 0.69 2jtdA19 ILE 59 HG23 -0.17 0.04 -0.13 -0.04 0.93 0.63 2jtdA19 ILE 59 HD13 -0.19 -0.02 -0.19 -0.04 0.88 0.45 2jtdA19 PHE 60 H -0.18 0.22 0.16 -0.55 8.34 7.99 2jtdA19 PHE 60 HA -0.24 0.13 0.74 -0.75 4.62 4.50 2jtdA19 PHE 60 HB2 -0.10 0.03 0.02 -0.04 3.15 3.05 2jtdA19 PHE 60 HB3 -0.11 -0.01 0.11 -0.04 3.06 3.02 2jtdA19 PHE 60 HD2 -0.09 -0.03 -0.02 -0.04 7.28 7.11 2jtdA19 PHE 60 HE2 -0.02 -0.01 -0.04 -0.04 7.38 7.26 2jtdA19 PHE 60 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2jtdA19 GLU 61 H 0.02 0.10 0.10 -0.55 8.60 8.28 2jtdA19 GLU 61 HA 0.03 -0.04 0.32 -0.75 4.29 3.84 2jtdA19 GLU 61 HB2 -0.03 -0.04 0.08 -0.04 2.09 2.07 2jtdA19 GLU 61 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 2jtdA19 GLU 61 HG2 0.01 0.12 -0.07 -0.04 2.34 2.36 2jtdA19 GLU 61 HG3 0.02 0.09 -0.12 -0.04 2.34 2.30 2jtdA19 GLY 62 H 0.13 0.24 0.14 -0.55 8.43 8.38 2jtdA19 GLY 62 HA2 0.04 0.10 0.52 -0.51 4.01 4.15 2jtdA19 GLY 62 HA3 0.08 0.06 0.38 -0.51 4.01 4.02 2jtdA19 PRO 63 HA 0.01 0.11 0.35 -0.51 4.44 4.40 2jtdA19 PRO 63 HB2 -0.01 -0.05 0.15 -0.04 2.28 2.33 2jtdA19 PRO 63 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 2jtdA19 PRO 63 HG2 0.04 0.06 0.11 -0.04 2.03 2.20 2jtdA19 PRO 63 HG3 0.03 0.07 0.11 -0.04 2.03 2.20 2jtdA19 PRO 63 HD2 0.17 0.07 0.19 -0.04 3.68 4.07 2jtdA19 PRO 63 HD3 0.07 0.18 0.23 -0.04 3.65 4.09 2jtdA19 LYS 64 H -0.05 0.13 0.07 -0.55 8.42 8.01 2jtdA19 LYS 64 HA -0.12 0.22 0.80 -0.75 4.32 4.47 2jtdA19 LYS 64 HB2 -0.26 -0.03 0.19 -0.04 1.87 1.73 2jtdA19 LYS 64 HB3 -0.18 -0.01 0.01 -0.04 1.79 1.57 2jtdA19 LYS 64 HG2 -0.41 -0.04 0.03 -0.04 1.46 1.00 2jtdA19 LYS 64 HG3 -1.02 0.01 -0.30 -0.04 1.46 0.11 2jtdA19 LYS 64 HD2 -0.33 0.09 0.02 -0.04 1.69 1.42 2jtdA19 LYS 64 HD3 -0.22 -0.06 -0.00 -0.04 1.68 1.36 2jtdA19 LYS 64 HE2 -0.38 0.02 0.02 -0.04 2.99 2.61 2jtdA19 LYS 64 HE3 -0.71 -0.05 -0.04 -0.04 2.99 2.16 2jtdA19 TYR 65 H 0.06 -0.01 -0.39 -0.55 8.29 7.41 2jtdA19 TYR 65 HA -0.05 0.17 0.67 -0.75 4.56 4.60 2jtdA19 TYR 65 HB2 -0.05 -0.19 0.11 -0.04 3.06 2.89 2jtdA19 TYR 65 HB3 -0.05 0.03 -0.13 -0.04 2.98 2.80 2jtdA19 TYR 65 HD2 -0.07 -0.04 -0.07 -0.04 7.15 6.92 2jtdA19 TYR 65 HE2 -0.03 0.02 -0.06 -0.04 6.85 6.73 2jtdA19 LYS 66 H 0.08 0.23 0.05 -0.55 8.42 8.23 2jtdA19 LYS 66 HA -0.01 0.13 0.79 -0.75 4.32 4.49 2jtdA19 LYS 66 HB2 0.07 0.13 -0.17 -0.04 1.87 1.85 2jtdA19 LYS 66 HB3 0.15 -0.07 0.18 -0.04 1.79 2.01 2jtdA19 LYS 66 HG2 0.21 -0.09 -0.04 -0.04 1.46 1.50 2jtdA19 LYS 66 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 2jtdA19 LYS 66 HD2 -0.01 0.05 0.10 -0.04 1.69 1.78 2jtdA19 LYS 66 HD3 0.06 0.08 -0.01 -0.04 1.68 1.76 2jtdA19 LYS 66 HE2 0.17 -0.11 -0.02 -0.04 2.99 2.99 2jtdA19 LYS 66 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 2jtdA19 MET 67 H -0.15 0.23 0.11 -0.55 8.47 8.10 2jtdA19 MET 67 HA 0.05 0.39 1.15 -0.75 4.52 5.36 2jtdA19 MET 67 HB2 0.05 0.08 -0.02 -0.04 2.15 2.22 2jtdA19 MET 67 HB3 0.04 -0.02 -0.14 -0.04 2.03 1.87 2jtdA19 MET 67 HG2 -0.06 -0.10 0.04 -0.04 2.63 2.47 2jtdA19 MET 67 HG3 -0.07 0.02 0.04 -0.04 2.56 2.52 2jtdA19 MET 67 HE3 -0.16 0.01 -0.21 -0.04 2.10 1.70 2jtdA19 HIS 68 H 0.14 0.37 0.25 -0.55 8.41 8.63 2jtdA19 HIS 68 HA 0.05 0.20 0.98 -0.75 4.63 5.10 2jtdA19 HIS 68 HB2 0.04 -0.04 0.01 -0.04 3.26 3.24 2jtdA19 HIS 68 HB3 0.03 0.06 0.02 -0.04 3.20 3.27 2jtdA19 HIS 68 HD2 0.05 0.03 -0.23 -0.04 6.97 6.77 2jtdA19 HIS 68 HE1 0.03 0.02 -0.08 -0.04 7.75 7.67 2jtdA19 ILE 69 H 0.13 0.19 0.15 -0.55 8.25 8.17 2jtdA19 ILE 69 HA 0.11 0.26 1.08 -0.75 4.18 4.88 2jtdA19 ILE 69 HB 0.10 0.03 -0.00 -0.04 1.89 1.97 2jtdA19 ILE 69 HG12 0.06 -0.06 -0.40 -0.04 1.49 1.05 2jtdA19 ILE 69 HG13 0.08 0.06 -0.08 -0.04 1.21 1.23 2jtdA19 ILE 69 HG23 0.07 -0.01 0.11 -0.04 0.93 1.06 2jtdA19 ILE 69 HD13 0.07 0.01 -0.05 -0.04 0.88 0.86 2jtdA19 ASP 70 H 0.08 0.81 0.28 -0.55 8.40 9.02 2jtdA19 ASP 70 HA 0.04 0.12 0.83 -0.75 4.63 4.87 2jtdA19 ASP 70 HB2 0.03 0.12 0.13 -0.04 2.71 2.94 2jtdA19 ASP 70 HB3 0.04 -0.16 0.39 -0.04 2.70 2.93 2jtdA19 ARG 71 H 0.03 0.26 0.19 -0.55 8.46 8.39 2jtdA19 ARG 71 HA 0.03 0.17 0.49 -0.75 4.34 4.28 2jtdA19 ARG 71 HB2 0.02 0.00 0.08 -0.04 1.90 1.96 2jtdA19 ARG 71 HB3 0.02 0.04 0.14 -0.04 1.80 1.96 2jtdA19 ARG 71 HG2 0.03 0.02 -0.07 -0.04 1.67 1.62 2jtdA19 ARG 71 HG3 0.04 0.07 -0.06 -0.04 1.67 1.69 2jtdA19 ARG 71 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 2jtdA19 ARG 71 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 2jtdA19 ASN 72 H 0.02 -0.11 -0.40 -0.55 8.53 7.50 2jtdA19 ASN 72 HA 0.01 0.24 0.74 -0.75 4.76 4.99 2jtdA19 ASN 72 HB2 0.00 -0.12 0.12 -0.04 2.88 2.84 2jtdA19 ASN 72 HB3 -0.00 0.09 0.01 -0.04 2.79 2.85 2jtdA19 ASN 72 HD21 -0.00 -0.10 0.05 -0.04 7.03 6.94 2jtdA19 ASN 72 HD22 -0.00 0.06 0.00 -0.04 7.74 7.76 2jtdA19 THR 73 H 0.02 -0.13 0.04 -0.55 8.28 7.66 2jtdA19 THR 73 HA 0.02 0.27 0.69 -0.75 4.39 4.61 2jtdA19 THR 73 HB 0.03 -0.06 -0.04 -0.04 4.32 4.20 2jtdA19 THR 73 HG23 0.02 0.04 -0.01 -0.04 1.22 1.23 2jtdA19 GLY 74 H 0.03 -0.14 0.03 -0.55 8.43 7.80 2jtdA19 GLY 74 HA2 0.04 0.12 0.23 -0.51 4.01 3.89 2jtdA19 GLY 74 HA3 0.04 0.26 0.74 -0.51 4.01 4.53 2jtdA19 ILE 75 H 0.05 -0.12 0.20 -0.55 8.25 7.83 2jtdA19 ILE 75 HA 0.11 0.23 0.79 -0.75 4.18 4.57 2jtdA19 ILE 75 HB 0.04 -0.13 0.16 -0.04 1.89 1.91 2jtdA19 ILE 75 HG12 0.04 -0.19 -0.04 -0.04 1.49 1.26 2jtdA19 ILE 75 HG13 0.00 0.04 -0.02 -0.04 1.21 1.20 2jtdA19 ILE 75 HG23 0.11 0.03 -0.14 -0.04 0.93 0.88 2jtdA19 ILE 75 HD13 0.12 0.05 -0.14 -0.04 0.88 0.87 2jtdA19 ILE 76 H 0.13 0.69 0.31 -0.55 8.25 8.83 2jtdA19 ILE 76 HA 0.13 0.26 1.08 -0.75 4.18 4.90 2jtdA19 ILE 76 HB 0.09 -0.04 0.09 -0.04 1.89 1.99 2jtdA19 ILE 76 HG12 0.11 0.00 -0.10 -0.04 1.49 1.46 2jtdA19 ILE 76 HG13 0.08 0.00 -0.45 -0.04 1.21 0.81 2jtdA19 ILE 76 HG23 0.20 0.01 -0.12 -0.04 0.93 0.97 2jtdA19 ILE 76 HD13 0.09 -0.00 -0.10 -0.04 0.88 0.82 2jtdA19 GLU 77 H 0.17 0.32 0.26 -0.55 8.60 8.81 2jtdA19 GLU 77 HA 0.24 0.18 1.18 -0.75 4.29 5.13 2jtdA19 GLU 77 HB2 0.17 0.07 0.10 -0.04 2.09 2.38 2jtdA19 GLU 77 HB3 0.20 0.03 -0.01 -0.04 1.99 2.17 2jtdA19 GLU 77 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 2jtdA19 GLU 77 HG3 0.11 -0.03 -0.05 -0.04 2.34 2.33 2jtdA19 MET 78 H 0.35 0.89 0.36 -0.55 8.47 9.53 2jtdA19 MET 78 HA 0.20 0.42 0.84 -0.75 4.52 5.23 2jtdA19 MET 78 HB2 0.19 0.02 -0.13 -0.04 2.15 2.18 2jtdA19 MET 78 HB3 0.17 -0.03 0.05 -0.04 2.03 2.18 2jtdA19 MET 78 HG2 0.02 0.00 -0.27 -0.04 2.63 2.35 2jtdA19 MET 78 HG3 0.12 -0.04 -0.11 -0.04 2.56 2.49 2jtdA19 MET 78 HE3 -0.51 0.00 -0.12 -0.04 2.10 1.43 2jtdA19 PHE 79 H 0.26 0.40 0.24 -0.55 8.34 8.68 2jtdA19 PHE 79 HA 0.06 0.22 1.11 -0.75 4.62 5.25 2jtdA19 PHE 79 HB2 0.08 -0.06 0.00 -0.04 3.15 3.13 2jtdA19 PHE 79 HB3 0.05 -0.06 0.11 -0.04 3.06 3.12 2jtdA19 PHE 79 HD2 0.05 -0.06 0.11 -0.04 7.28 7.34 2jtdA19 PHE 79 HE2 0.02 -0.03 -0.15 -0.04 7.38 7.18 2jtdA19 PHE 79 HZ 0.00 0.02 -0.17 -0.04 7.32 7.13 2jtdA19 MET 80 H -0.13 0.37 0.33 -0.55 8.47 8.49 2jtdA19 MET 80 HA -0.19 0.47 0.97 -0.75 4.52 5.02 2jtdA19 MET 80 HB2 -0.22 -0.02 0.15 -0.04 2.15 2.02 2jtdA19 MET 80 HB3 -0.30 0.06 0.05 -0.04 2.03 1.80 2jtdA19 MET 80 HG2 -0.35 0.10 -0.10 -0.04 2.63 2.23 2jtdA19 MET 80 HG3 -0.16 -0.04 -0.22 -0.04 2.56 2.10 2jtdA19 MET 80 HE3 -0.56 0.01 -0.04 -0.04 2.10 1.47 2jtdA19 GLU 81 H -0.20 0.24 0.28 -0.55 8.60 8.37 2jtdA19 GLU 81 HA -0.21 0.09 0.66 -0.75 4.29 4.07 2jtdA19 GLU 81 HB2 -0.12 -0.03 -0.01 -0.04 2.09 1.88 2jtdA19 GLU 81 HB3 -0.11 0.04 0.08 -0.04 1.99 1.96 2jtdA19 GLU 81 HG2 -0.12 0.04 0.08 -0.04 2.34 2.30 2jtdA19 GLU 81 HG3 -0.07 0.04 0.03 -0.04 2.34 2.30 2jtdA19 LYS 82 H -0.12 0.15 0.11 -0.55 8.42 8.01 2jtdA19 LYS 82 HA -0.14 0.10 0.82 -0.75 4.32 4.35 2jtdA19 LYS 82 HB2 -0.06 -0.00 0.10 -0.04 1.87 1.86 2jtdA19 LYS 82 HB3 -0.06 -0.01 -0.05 -0.04 1.79 1.63 2jtdA19 LYS 82 HG2 -0.12 -0.08 -0.10 -0.04 1.46 1.11 2jtdA19 LYS 82 HG3 -0.05 0.18 0.01 -0.04 1.46 1.55 2jtdA19 LYS 82 HD2 -0.20 -0.05 -0.05 -0.04 1.69 1.34 2jtdA19 LYS 82 HD3 -0.23 -0.03 -0.07 -0.04 1.68 1.31 2jtdA19 LYS 82 HE2 -0.32 -0.10 -0.11 -0.04 2.99 2.43 2jtdA19 LYS 82 HE3 -0.14 -0.06 -0.14 -0.04 2.99 2.60 2jtdA19 LEU 83 H -0.09 0.12 0.03 -0.55 8.37 7.88 2jtdA19 LEU 83 HA -0.04 0.23 0.91 -0.75 4.35 4.70 2jtdA19 LEU 83 HB2 -0.07 -0.08 0.08 -0.04 1.64 1.54 2jtdA19 LEU 83 HB3 -0.04 0.00 -0.03 -0.04 1.64 1.53 2jtdA19 LEU 83 HG -0.09 -0.03 -0.60 -0.04 1.64 0.88 2jtdA19 LEU 83 HD13 -0.07 0.00 -0.12 -0.04 0.93 0.70 2jtdA19 LEU 83 HD23 -0.04 0.07 -0.06 -0.04 0.89 0.81 2jtdA19 GLN 84 H -0.04 0.18 0.14 -0.55 8.47 8.21 2jtdA19 GLN 84 HA 0.01 0.28 0.93 -0.75 4.36 4.83 2jtdA19 GLN 84 HB2 0.00 0.02 -0.02 -0.04 2.15 2.11 2jtdA19 GLN 84 HB3 0.02 -0.10 0.04 -0.04 2.02 1.93 2jtdA19 GLN 84 HG2 0.01 0.06 -0.07 -0.04 2.40 2.36 2jtdA19 GLN 84 HG3 -0.01 -0.02 -0.53 -0.04 2.39 1.79 2jtdA19 GLN 84 HE21 0.01 -0.09 -0.05 -0.04 6.97 6.80 2jtdA19 GLN 84 HE22 0.01 0.05 -0.04 -0.04 7.69 7.67 2jtdA19 ASP 85 H 0.03 0.18 0.17 -0.55 8.40 8.24 2jtdA19 ASP 85 HA 0.10 0.13 0.36 -0.75 4.63 4.47 2jtdA19 ASP 85 HB2 0.06 0.09 0.14 -0.04 2.71 2.97 2jtdA19 ASP 85 HB3 0.05 -0.04 0.25 -0.04 2.70 2.91 2jtdA19 GLU 86 H 0.04 0.13 0.13 -0.55 8.60 8.35 2jtdA19 GLU 86 HA 0.06 0.17 0.45 -0.75 4.29 4.21 2jtdA19 GLU 86 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 2jtdA19 GLU 86 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2jtdA19 GLU 86 HG2 0.03 -0.12 0.04 -0.04 2.34 2.25 2jtdA19 GLU 86 HG3 0.04 0.07 -0.23 -0.04 2.34 2.18 2jtdA19 ASP 87 H 0.05 -0.06 -0.87 -0.55 8.40 6.97 2jtdA19 ASP 87 HA 0.11 0.21 0.71 -0.75 4.63 4.91 2jtdA19 ASP 87 HB2 0.02 -0.06 -0.11 -0.04 2.71 2.52 2jtdA19 ASP 87 HB3 0.03 0.03 0.08 -0.04 2.70 2.79 2jtdA19 GLU 88 H 0.08 0.25 -0.24 -0.55 8.60 8.14 2jtdA19 GLU 88 HA 0.15 0.11 0.90 -0.75 4.29 4.70 2jtdA19 GLU 88 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 2jtdA19 GLU 88 HB3 0.07 -0.12 0.14 -0.04 1.99 2.04 2jtdA19 GLU 88 HG2 -0.24 -0.09 -0.06 -0.04 2.34 1.90 2jtdA19 GLU 88 HG3 0.11 0.25 0.02 -0.04 2.34 2.69 2jtdA19 GLY 89 H 0.37 0.11 0.16 -0.55 8.43 8.53 2jtdA19 GLY 89 HA2 -0.01 0.16 0.87 -0.51 4.01 4.52 2jtdA19 GLY 89 HA3 -0.26 0.01 0.14 -0.51 4.01 3.40 2jtdA19 THR 90 H -0.33 0.16 0.11 -0.55 8.28 7.67 2jtdA19 THR 90 HA 0.05 0.05 0.83 -0.75 4.39 4.56 2jtdA19 THR 90 HB -0.16 -0.05 0.14 -0.04 4.32 4.21 2jtdA19 THR 90 HG23 0.01 0.02 -0.18 -0.04 1.22 1.02 2jtdA19 TYR 91 H 0.33 0.69 0.43 -0.55 8.29 9.20 2jtdA19 TYR 91 HA 0.12 0.11 0.97 -0.75 4.56 5.02 2jtdA19 TYR 91 HB2 0.29 0.05 0.19 -0.04 3.06 3.55 2jtdA19 TYR 91 HB3 0.55 0.00 0.02 -0.04 2.98 3.51 2jtdA19 TYR 91 HD2 0.27 0.06 0.03 -0.04 7.15 7.48 2jtdA19 TYR 91 HE2 0.23 -0.00 -0.00 -0.04 6.85 7.03 2jtdA19 THR 92 H -0.05 0.67 0.29 -0.55 8.28 8.64 2jtdA19 THR 92 HA 0.19 0.52 1.05 -0.75 4.39 5.40 2jtdA19 THR 92 HB -0.05 -0.10 0.10 -0.04 4.32 4.24 2jtdA19 THR 92 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 2jtdA19 PHE 93 H 0.41 0.55 0.31 -0.55 8.34 9.05 2jtdA19 PHE 93 HA 0.05 0.28 1.04 -0.75 4.62 5.24 2jtdA19 PHE 93 HB2 0.14 -0.05 0.03 -0.04 3.15 3.23 2jtdA19 PHE 93 HB3 0.05 0.00 -0.04 -0.04 3.06 3.03 2jtdA19 PHE 93 HD2 0.13 0.03 -0.19 -0.04 7.28 7.21 2jtdA19 PHE 93 HE2 0.32 -0.01 -0.14 -0.04 7.38 7.51 2jtdA19 PHE 93 HZ 0.08 -0.00 -0.16 -0.04 7.32 7.19 2jtdA19 GLN 94 H 0.09 0.28 0.21 -0.55 8.47 8.51 2jtdA19 GLN 94 HA 0.08 0.28 0.99 -0.75 4.36 4.95 2jtdA19 GLN 94 HB2 0.03 0.02 -0.13 -0.04 2.15 2.03 2jtdA19 GLN 94 HB3 0.01 -0.07 0.13 -0.04 2.02 2.05 2jtdA19 GLN 94 HG2 0.01 -0.02 -0.23 -0.04 2.40 2.12 2jtdA19 GLN 94 HG3 0.03 0.11 0.00 -0.04 2.39 2.49 2jtdA19 GLN 94 HE21 0.01 0.03 -0.08 -0.04 6.97 6.89 2jtdA19 GLN 94 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2jtdA19 ILE 95 H 0.03 0.56 0.13 -0.55 8.25 8.42 2jtdA19 ILE 95 HA -0.00 0.40 1.01 -0.75 4.18 4.84 2jtdA19 ILE 95 HB -0.01 -0.05 -0.06 -0.04 1.89 1.73 2jtdA19 ILE 95 HG12 0.01 0.04 -0.28 -0.04 1.49 1.22 2jtdA19 ILE 95 HG13 0.05 -0.07 -0.39 -0.04 1.21 0.76 2jtdA19 ILE 95 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.64 2jtdA19 ILE 95 HD13 -0.05 -0.00 -0.31 -0.04 0.88 0.47 2jtdA19 GLN 96 H -0.01 0.44 0.23 -0.55 8.47 8.59 2jtdA19 GLN 96 HA -0.02 0.18 0.78 -0.75 4.36 4.55 2jtdA19 GLN 96 HB2 -0.01 0.04 0.15 -0.04 2.15 2.29 2jtdA19 GLN 96 HB3 -0.00 -0.13 0.31 -0.04 2.02 2.16 2jtdA19 GLN 96 HG2 -0.01 -0.08 -0.23 -0.04 2.40 2.04 2jtdA19 GLN 96 HG3 -0.01 0.09 -0.07 -0.04 2.39 2.36 2jtdA19 GLN 96 HE21 -0.00 -0.07 0.01 -0.04 6.97 6.87 2jtdA19 GLN 96 HE22 -0.00 -0.04 0.06 -0.04 7.69 7.66 2jtdA19 ASP 97 H -0.02 0.79 0.13 -0.55 8.40 8.75 2jtdA19 ASP 97 HA -0.01 0.12 0.85 -0.75 4.63 4.82 2jtdA19 ASP 97 HB2 -0.03 0.08 -0.01 -0.04 2.71 2.71 2jtdA19 ASP 97 HB3 -0.03 -0.03 0.10 -0.04 2.70 2.69 2jtdA19 GLY 98 H -0.01 0.24 -0.13 -0.55 8.43 7.99 2jtdA19 GLY 98 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2jtdA19 GLY 98 HA3 -0.01 0.03 0.48 -0.51 4.01 4.01 2jtdA19 LYS 99 H -0.01 0.21 0.38 -0.55 8.42 8.44 2jtdA19 LYS 99 HA -0.01 0.22 0.89 -0.75 4.32 4.66 2jtdA19 LYS 99 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2jtdA19 LYS 99 HB3 -0.01 0.01 0.15 -0.04 1.79 1.90 2jtdA19 LYS 99 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2jtdA19 LYS 99 HG3 -0.01 0.07 -0.01 -0.04 1.46 1.47 2jtdA19 LYS 99 HD2 -0.01 -0.24 -0.37 -0.04 1.69 1.04 2jtdA19 LYS 99 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 2jtdA19 LYS 99 HE2 -0.00 0.05 -0.10 -0.04 2.99 2.90 2jtdA19 LYS 99 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 2jtdA19 ALA 100 H -0.02 0.50 0.06 -0.55 8.40 8.40 2jtdA19 ALA 100 HA -0.04 0.22 0.87 -0.75 4.34 4.63 2jtdA19 ALA 100 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 2jtdA19 THR 101 H -0.07 0.22 0.14 -0.55 8.28 8.02 2jtdA19 THR 101 HA -0.04 0.16 1.04 -0.75 4.39 4.80 2jtdA19 THR 101 HB -0.03 0.07 -0.05 -0.04 4.32 4.26 2jtdA19 THR 101 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 2jtdA19 GLY 102 H -0.04 0.67 0.32 -0.55 8.43 8.83 2jtdA19 GLY 102 HA2 -0.14 0.09 0.79 -0.51 4.01 4.24 2jtdA19 GLY 102 HA3 -0.03 0.13 0.38 -0.51 4.01 3.97 2jtdA19 HIS 103 H 0.18 0.21 0.23 -0.55 8.41 8.48 2jtdA19 HIS 103 HA 0.03 0.23 1.08 -0.75 4.63 5.21 2jtdA19 HIS 103 HB2 0.02 -0.01 -0.04 -0.04 3.26 3.19 2jtdA19 HIS 103 HB3 0.01 0.06 -0.11 -0.04 3.20 3.12 2jtdA19 HIS 103 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2jtdA19 HIS 103 HE1 -0.01 0.02 0.10 -0.04 7.75 7.81 2jtdA19 SER 104 H 0.16 0.62 0.22 -0.55 8.46 8.92 2jtdA19 SER 104 HA 0.07 0.22 1.00 -0.75 4.49 5.02 2jtdA19 SER 104 HB2 0.33 -0.18 0.23 -0.04 3.95 4.28 2jtdA19 SER 104 HB3 0.13 0.04 -0.02 -0.04 3.93 4.04 2jtdA19 THR 105 H 0.02 0.27 0.12 -0.55 8.28 8.14 2jtdA19 THR 105 HA 0.13 0.30 1.15 -0.75 4.39 5.22 2jtdA19 THR 105 HB -0.01 0.01 0.14 -0.04 4.32 4.42 2jtdA19 THR 105 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 2jtdA19 LEU 106 H 0.21 0.82 0.23 -0.55 8.37 9.07 2jtdA19 LEU 106 HA 0.12 0.12 0.80 -0.75 4.35 4.64 2jtdA19 LEU 106 HB2 0.19 -0.01 -0.29 -0.04 1.64 1.49 2jtdA19 LEU 106 HB3 0.27 -0.05 0.06 -0.04 1.64 1.88 2jtdA19 LEU 106 HG 0.14 -0.01 -0.09 -0.04 1.64 1.64 2jtdA19 LEU 106 HD13 0.15 -0.00 -0.26 -0.04 0.93 0.78 2jtdA19 LEU 106 HD23 0.09 0.01 0.05 -0.04 0.89 0.99 2jtdA19 VAL 107 H 0.11 0.22 0.07 -0.55 8.24 8.10 2jtdA19 VAL 107 HA 0.14 0.05 0.90 -0.75 4.13 4.48 2jtdA19 VAL 107 HB 0.06 0.02 -0.02 -0.04 2.12 2.14 2jtdA19 VAL 107 HG13 0.07 0.01 0.06 -0.04 0.97 1.07 2jtdA19 VAL 107 HG23 0.06 -0.02 -0.23 -0.04 0.95 0.72 2jtdA19 LEU 108 H 0.24 0.53 0.09 -0.55 8.37 8.68 2jtdA19 LEU 108 HA 0.24 0.09 0.80 -0.75 4.35 4.72 2jtdA19 LEU 108 HB2 0.29 0.07 0.18 -0.04 1.64 2.14 2jtdA19 LEU 108 HB3 0.06 -0.02 -0.01 -0.04 1.64 1.63 2jtdA19 LEU 108 HG 0.20 -0.04 -0.39 -0.04 1.64 1.37 2jtdA19 LEU 108 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 2jtdA19 LEU 108 HD23 0.16 0.04 -0.06 -0.04 0.89 0.99 2jtdA19 ILE 109 H 0.23 0.13 -0.14 -0.55 8.25 7.92 2jtdA19 ILE 109 HA 0.17 0.31 0.61 -0.75 4.18 4.52 2jtdA19 ILE 109 HB 0.08 -0.11 -0.03 -0.04 1.89 1.79 2jtdA19 ILE 109 HG12 0.06 0.39 -0.07 -0.04 1.49 1.83 2jtdA19 ILE 109 HG13 0.08 -0.19 -0.90 -0.04 1.21 0.16 2jtdA19 ILE 109 HG23 0.06 0.04 -0.06 -0.04 0.93 0.92 2jtdA19 ILE 109 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2jtdA19 GLY 110 H 0.24 0.36 0.11 -0.55 8.43 8.59 2jtdA19 GLY 110 HA2 0.19 0.08 0.35 -0.51 4.01 4.12 2jtdA19 GLY 110 HA3 0.09 -0.01 0.30 -0.51 4.01 3.88 2jtdA19 ASP 111 H 0.01 0.13 0.20 -0.55 8.40 8.20 2jtdA19 ASP 111 HA -0.13 0.12 0.52 -0.75 4.63 4.38 2jtdA19 ASP 111 HB2 -0.03 0.01 0.13 -0.04 2.71 2.79 2jtdA19 ASP 111 HB3 -0.02 0.01 0.14 -0.04 2.70 2.79 2jtdA19 VAL 112 H 0.02 0.32 0.11 -0.55 8.24 8.14 2jtdA19 VAL 112 HA 0.00 0.07 0.27 -0.75 4.13 3.72 2jtdA19 VAL 112 HB 0.08 -0.03 0.09 -0.04 2.12 2.22 2jtdA19 VAL 112 HG13 0.05 0.02 -0.04 -0.04 0.97 0.96 2jtdA19 VAL 112 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 2jtdA19 TYR 113 H 0.09 0.33 -0.50 -0.55 8.29 7.66 2jtdA19 TYR 113 HA 0.06 0.20 0.39 -0.75 4.56 4.45 2jtdA19 TYR 113 HB2 0.06 0.07 0.04 -0.04 3.06 3.19 2jtdA19 TYR 113 HB3 0.07 -0.25 -0.08 -0.04 2.98 2.67 2jtdA19 TYR 113 HD2 0.04 -0.15 -0.40 -0.04 7.15 6.60 2jtdA19 TYR 113 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.72 2jtdA19 LYS 114 H -0.41 0.34 -0.43 -0.55 8.42 7.37 2jtdA19 LYS 114 HA -0.17 0.07 0.38 -0.75 4.32 3.85 2jtdA19 LYS 114 HB2 -0.18 -0.00 0.09 -0.04 1.87 1.74 2jtdA19 LYS 114 HB3 -0.47 0.04 0.11 -0.04 1.79 1.42 2jtdA19 LYS 114 HG2 -0.15 0.47 0.14 -0.04 1.46 1.88 2jtdA19 LYS 114 HG3 -0.08 -0.04 -0.35 -0.04 1.46 0.95 2jtdA19 LYS 114 HD2 -0.09 -0.01 -0.00 -0.04 1.69 1.54 2jtdA19 LYS 114 HD3 -0.13 -0.04 0.04 -0.04 1.68 1.52 2jtdA19 LYS 114 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.85 2jtdA19 LYS 114 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 2jtdA19 LYS 115 H -0.04 0.33 -0.39 -0.55 8.42 7.76 2jtdA19 LYS 115 HA 0.01 0.06 0.48 -0.75 4.32 4.12 2jtdA19 LYS 115 HB2 0.01 -0.00 0.13 -0.04 1.87 1.96 2jtdA19 LYS 115 HB3 0.03 0.13 0.17 -0.04 1.79 2.08 2jtdA19 LYS 115 HG2 0.04 -0.00 -0.15 -0.04 1.46 1.30 2jtdA19 LYS 115 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2jtdA19 LYS 115 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 2jtdA19 LYS 115 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2jtdA19 LYS 115 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2jtdA19 LYS 115 HE3 0.04 0.08 0.04 -0.04 2.99 3.10 2jtdA19 LEU 116 H 0.07 0.27 -0.13 -0.55 8.37 8.03 2jtdA19 LEU 116 HA 0.07 0.06 0.36 -0.75 4.35 4.09 2jtdA19 LEU 116 HB2 0.13 0.16 0.12 -0.04 1.64 2.00 2jtdA19 LEU 116 HB3 0.09 -0.01 -0.02 -0.04 1.64 1.66 2jtdA19 LEU 116 HG 0.10 -0.02 0.01 -0.04 1.64 1.69 2jtdA19 LEU 116 HD13 0.07 -0.00 0.00 -0.04 0.93 0.96 2jtdA19 LEU 116 HD23 0.09 -0.04 0.09 -0.04 0.89 0.99 2jtdA19 GLN 117 H 0.08 0.27 -0.44 -0.55 8.47 7.83 2jtdA19 GLN 117 HA 0.08 -0.00 0.41 -0.75 4.36 4.10 2jtdA19 GLN 117 HB2 0.07 -0.00 0.17 -0.04 2.15 2.35 2jtdA19 GLN 117 HB3 0.05 0.05 -0.01 -0.04 2.02 2.06 2jtdA19 GLN 117 HG2 0.14 0.05 -0.00 -0.04 2.40 2.54 2jtdA19 GLN 117 HG3 0.09 -0.11 -0.06 -0.04 2.39 2.27 2jtdA19 GLN 117 HE21 0.16 -0.16 -0.16 -0.04 6.97 6.77 2jtdA19 GLN 117 HE22 0.23 -0.05 -0.11 -0.04 7.69 7.72 2jtdA19 LYS 118 H 0.04 0.56 -0.12 -0.55 8.42 8.35 2jtdA19 LYS 118 HA 0.06 0.11 0.38 -0.75 4.32 4.11 2jtdA19 LYS 118 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 2jtdA19 LYS 118 HB3 0.06 0.09 0.14 -0.04 1.79 2.04 2jtdA19 LYS 118 HG2 0.11 -0.05 -0.01 -0.04 1.46 1.47 2jtdA19 LYS 118 HG3 0.22 0.01 -0.17 -0.04 1.46 1.48 2jtdA19 LYS 118 HD2 0.12 -0.05 0.03 -0.04 1.69 1.75 2jtdA19 LYS 118 HD3 0.09 0.06 0.10 -0.04 1.68 1.88 2jtdA19 LYS 118 HE2 -0.15 -0.02 0.04 -0.04 2.99 2.82 2jtdA19 LYS 118 HE3 -0.02 0.03 0.03 -0.04 2.99 2.98 2jtdA19 GLU 119 H 0.07 0.42 -0.29 -0.55 8.60 8.25 2jtdA19 GLU 119 HA 0.08 0.04 0.38 -0.75 4.29 4.04 2jtdA19 GLU 119 HB2 0.06 0.04 0.07 -0.04 2.09 2.21 2jtdA19 GLU 119 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 2jtdA19 GLU 119 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 2jtdA19 GLU 119 HG3 0.05 0.29 0.03 -0.04 2.34 2.67 2jtdA19 ALA 120 H 0.07 0.19 -0.60 -0.55 8.40 7.51 2jtdA19 ALA 120 HA 0.03 0.09 0.69 -0.75 4.34 4.40 2jtdA19 ALA 120 HB3 0.05 0.00 0.15 -0.04 1.41 1.57 2jtdA19 GLU 121 H 0.06 0.43 0.06 -0.55 8.60 8.60 2jtdA19 GLU 121 HA 0.07 0.19 0.98 -0.75 4.29 4.77 2jtdA19 GLU 121 HB2 0.03 -0.08 0.23 -0.04 2.09 2.23 2jtdA19 GLU 121 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 2jtdA19 GLU 121 HG2 0.03 0.10 -0.03 -0.04 2.34 2.40 2jtdA19 GLU 121 HG3 0.04 0.06 -0.03 -0.04 2.34 2.36 2jtdA19 PHE 122 H 0.19 0.23 -0.09 -0.55 8.34 8.11 2jtdA19 PHE 122 HA 0.01 0.19 0.54 -0.75 4.62 4.60 2jtdA19 PHE 122 HB2 0.01 0.15 0.02 -0.04 3.15 3.29 2jtdA19 PHE 122 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 2jtdA19 PHE 122 HD2 0.01 0.04 0.02 -0.04 7.28 7.31 2jtdA19 PHE 122 HE2 0.00 -0.03 0.01 -0.04 7.38 7.32 2jtdA19 PHE 122 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26