============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 25 1.000 -3.733 5.393 0.638 -99.200 -91.000 PHE 28 1.000 5.706 5.379 5.152 -99.200 -91.000 TRP 44 1.040 10.483 5.008 -0.776 -99.200 -91.000 TRP6 44 1.020 8.356 4.070 -0.424 -99.200 -91.000 HIS 48 0.900 14.160 5.362 3.004 -99.200 -91.000 TRP 52 1.040 4.094 2.236 1.050 -99.200 -91.000 TRP6 52 1.020 4.453 0.316 -0.262 -99.200 -91.000 TRP 55 1.040 1.333 3.800 7.764 -99.200 -91.000 TRP6 55 1.020 -0.254 4.274 6.091 -99.200 -91.000 PHE 60 1.000 -6.425 -1.823 5.301 -99.200 -91.000 PHE 67 1.000 8.087 -6.714 7.643 -99.200 -91.000 PHE 70 1.000 5.393 -7.225 1.219 -99.200 -91.000 PHE 85 1.000 3.488 -4.724 -3.082 -99.200 -91.000 PHE 92 1.000 -8.125 -6.167 1.662 -99.200 -91.000 TRP 98 1.040 -0.661 -1.941 -7.280 -99.200 -91.000 TRP6 98 1.020 1.478 -1.490 -8.163 -99.200 -91.000 HIS 100 0.900 0.485 4.962 1.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv3A19 MET 29 HA 0.00 -0.07 0.18 -0.75 4.52 3.88 2jv3A19 MET 29 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 2jv3A19 MET 29 HB3 0.00 -0.01 0.02 -0.04 2.03 2.01 2jv3A19 MET 29 HG2 0.00 -0.00 0.04 -0.04 2.63 2.62 2jv3A19 MET 29 HG3 0.00 -0.00 0.02 -0.04 2.56 2.54 2jv3A19 MET 29 HE3 0.00 0.00 -0.03 -0.04 2.10 2.04 2jv3A19 GLU 30 H 0.00 0.21 0.08 -0.55 8.60 8.35 2jv3A19 GLU 30 HA 0.01 0.06 0.43 -0.75 4.29 4.04 2jv3A19 GLU 30 HB2 0.00 0.19 -0.12 -0.04 2.09 2.13 2jv3A19 GLU 30 HB3 0.00 -0.04 -0.08 -0.04 1.99 1.83 2jv3A19 GLU 30 HG2 0.01 -0.04 -0.20 -0.04 2.34 2.07 2jv3A19 GLU 30 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 2jv3A19 CYS 31 H 0.01 0.41 0.18 -0.55 8.50 8.56 2jv3A19 CYS 31 HA 0.01 0.16 0.78 -0.75 4.58 4.77 2jv3A19 CYS 31 HB2 0.01 0.12 -0.13 -0.04 2.97 2.93 2jv3A19 CYS 31 HB3 0.01 0.04 0.04 -0.04 2.97 3.02 2jv3A19 ALA 32 H 0.01 0.20 0.13 -0.55 8.40 8.19 2jv3A19 ALA 32 HA 0.01 0.14 0.39 -0.75 4.34 4.12 2jv3A19 ALA 32 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2jv3A19 ASP 33 H 0.01 -0.05 -0.31 -0.55 8.40 7.51 2jv3A19 ASP 33 HA 0.01 0.14 0.57 -0.75 4.63 4.60 2jv3A19 ASP 33 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 2jv3A19 ASP 33 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 2jv3A19 VAL 34 H 0.01 0.02 -0.36 -0.55 8.24 7.36 2jv3A19 VAL 34 HA 0.01 0.25 0.89 -0.75 4.13 4.53 2jv3A19 VAL 34 HB 0.01 0.07 -0.06 -0.04 2.12 2.10 2jv3A19 VAL 34 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.78 2jv3A19 VAL 34 HG23 0.01 -0.05 0.00 -0.04 0.95 0.87 2jv3A19 PRO 35 HA 0.01 0.02 0.45 -0.51 4.44 4.41 2jv3A19 PRO 35 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 2jv3A19 PRO 35 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2jv3A19 PRO 35 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 2jv3A19 PRO 35 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 2jv3A19 PRO 35 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 2jv3A19 PRO 35 HD3 0.02 0.29 -0.05 -0.04 3.65 3.86 2jv3A19 LEU 36 H 0.01 0.15 0.27 -0.55 8.37 8.26 2jv3A19 LEU 36 HA 0.02 0.17 0.87 -0.75 4.35 4.65 2jv3A19 LEU 36 HB2 0.01 -0.02 0.11 -0.04 1.64 1.69 2jv3A19 LEU 36 HB3 0.01 0.00 0.12 -0.04 1.64 1.73 2jv3A19 LEU 36 HG 0.01 0.22 -0.35 -0.04 1.64 1.48 2jv3A19 LEU 36 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.73 2jv3A19 LEU 36 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 2jv3A19 LEU 37 H 0.01 0.30 0.20 -0.55 8.37 8.33 2jv3A19 LEU 37 HA 0.00 0.11 0.50 -0.75 4.35 4.21 2jv3A19 LEU 37 HB2 0.00 -0.04 0.14 -0.04 1.64 1.70 2jv3A19 LEU 37 HB3 0.01 0.14 -0.17 -0.04 1.64 1.59 2jv3A19 LEU 37 HG 0.00 0.03 -0.34 -0.04 1.64 1.29 2jv3A19 LEU 37 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2jv3A19 LEU 37 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 2jv3A19 THR 38 H -0.00 0.12 0.13 -0.55 8.28 7.98 2jv3A19 THR 38 HA -0.00 0.19 0.55 -0.75 4.39 4.37 2jv3A19 THR 38 HB -0.01 0.04 0.12 -0.04 4.32 4.43 2jv3A19 THR 38 HG23 -0.01 -0.03 0.06 -0.04 1.22 1.19 2jv3A19 PRO 39 HA -0.01 -0.14 0.52 -0.51 4.44 4.30 2jv3A19 PRO 39 HB2 -0.00 0.06 0.16 -0.04 2.28 2.46 2jv3A19 PRO 39 HB3 0.00 -0.03 0.07 -0.04 2.02 2.03 2jv3A19 PRO 39 HG2 -0.00 0.06 0.13 -0.04 2.03 2.17 2jv3A19 PRO 39 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 2jv3A19 PRO 39 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 2jv3A19 PRO 39 HD3 -0.00 0.19 0.33 -0.04 3.65 4.13 2jv3A19 SER 40 H -0.05 0.03 0.19 -0.55 8.46 8.09 2jv3A19 SER 40 HA -0.05 0.27 0.73 -0.75 4.49 4.69 2jv3A19 SER 40 HB2 -0.06 -0.11 0.10 -0.04 3.95 3.84 2jv3A19 SER 40 HB3 -0.06 0.05 0.02 -0.04 3.93 3.89 2jv3A19 SER 41 H -0.13 0.10 0.18 -0.55 8.46 8.07 2jv3A19 SER 41 HA -0.54 0.28 0.86 -0.75 4.49 4.33 2jv3A19 SER 41 HB2 -0.20 -0.06 0.24 -0.04 3.95 3.89 2jv3A19 SER 41 HB3 -0.52 0.04 0.08 -0.04 3.93 3.48 2jv3A19 LYS 42 H -0.10 0.11 0.18 -0.55 8.42 8.06 2jv3A19 LYS 42 HA 0.16 0.15 0.17 -0.75 4.32 4.04 2jv3A19 LYS 42 HB2 0.04 0.03 0.08 -0.04 1.87 1.98 2jv3A19 LYS 42 HB3 0.04 0.06 0.04 -0.04 1.79 1.88 2jv3A19 LYS 42 HG2 0.16 -0.10 0.06 -0.04 1.46 1.54 2jv3A19 LYS 42 HG3 0.15 0.05 -0.01 -0.04 1.46 1.61 2jv3A19 LYS 42 HD2 0.10 0.05 -0.05 -0.04 1.69 1.75 2jv3A19 LYS 42 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 2jv3A19 LYS 42 HE2 0.05 -0.03 -0.24 -0.04 2.99 2.73 2jv3A19 LYS 42 HE3 0.08 -0.09 -0.19 -0.04 2.99 2.75 2jv3A19 GLU 43 H -0.00 0.03 -0.05 -0.55 8.60 8.03 2jv3A19 GLU 43 HA 0.05 0.12 0.35 -0.75 4.29 4.06 2jv3A19 GLU 43 HB2 0.01 -0.13 0.05 -0.04 2.09 1.99 2jv3A19 GLU 43 HB3 0.02 0.10 0.00 -0.04 1.99 2.08 2jv3A19 GLU 43 HG2 0.01 -0.07 -0.07 -0.04 2.34 2.17 2jv3A19 GLU 43 HG3 0.01 0.15 -0.01 -0.04 2.34 2.45 2jv3A19 MET 44 H 0.07 0.11 -0.57 -0.55 8.47 7.53 2jv3A19 MET 44 HA 0.09 0.11 0.42 -0.75 4.52 4.38 2jv3A19 MET 44 HB2 0.27 0.15 0.07 -0.04 2.15 2.60 2jv3A19 MET 44 HB3 0.26 0.04 0.00 -0.04 2.03 2.28 2jv3A19 MET 44 HG2 0.07 0.11 -0.01 -0.04 2.63 2.76 2jv3A19 MET 44 HG3 0.05 0.01 -0.04 -0.04 2.56 2.54 2jv3A19 MET 44 HE3 -0.00 0.09 -0.27 -0.04 2.10 1.87 2jv3A19 MET 45 H 0.39 0.22 -0.07 -0.55 8.47 8.47 2jv3A19 MET 45 HA 0.64 -0.00 0.57 -0.75 4.52 4.97 2jv3A19 MET 45 HB2 0.07 -0.02 0.09 -0.04 2.15 2.25 2jv3A19 MET 45 HB3 0.04 0.03 0.12 -0.04 2.03 2.18 2jv3A19 MET 45 HG2 0.28 0.23 0.23 -0.04 2.63 3.34 2jv3A19 MET 45 HG3 0.16 0.02 -0.18 -0.04 2.56 2.52 2jv3A19 MET 45 HE3 0.02 0.01 -0.16 -0.04 2.10 1.93 2jv3A19 SER 46 H 0.15 0.65 -0.15 -0.55 8.46 8.56 2jv3A19 SER 46 HA 0.08 0.01 0.40 -0.75 4.49 4.24 2jv3A19 SER 46 HB2 0.08 -0.02 0.03 -0.04 3.95 4.00 2jv3A19 SER 46 HB3 0.06 0.13 0.19 -0.04 3.93 4.27 2jv3A19 GLN 47 H 0.05 0.57 -0.10 -0.55 8.47 8.44 2jv3A19 GLN 47 HA -0.00 0.11 0.61 -0.75 4.36 4.32 2jv3A19 GLN 47 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.09 2jv3A19 GLN 47 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 2jv3A19 GLN 47 HG2 0.03 0.43 0.27 -0.04 2.40 3.08 2jv3A19 GLN 47 HG3 -0.00 0.01 0.11 -0.04 2.39 2.47 2jv3A19 GLN 47 HE21 0.02 -0.06 -0.24 -0.04 6.97 6.65 2jv3A19 GLN 47 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 2jv3A19 ALA 48 H 0.01 0.73 0.06 -0.55 8.40 8.65 2jv3A19 ALA 48 HA -0.16 0.07 0.43 -0.75 4.34 3.92 2jv3A19 ALA 48 HB3 -0.32 -0.03 0.08 -0.04 1.41 1.10 2jv3A19 LEU 49 H 0.07 0.37 0.15 -0.55 8.37 8.41 2jv3A19 LEU 49 HA -0.20 0.01 0.27 -0.75 4.35 3.68 2jv3A19 LEU 49 HB2 0.13 0.06 0.28 -0.04 1.64 2.07 2jv3A19 LEU 49 HB3 -0.15 0.02 -0.04 -0.04 1.64 1.44 2jv3A19 LEU 49 HG 0.42 -0.03 0.05 -0.04 1.64 2.04 2jv3A19 LEU 49 HD13 0.07 -0.04 0.06 -0.04 0.93 0.98 2jv3A19 LEU 49 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 2jv3A19 LYS 50 H -0.17 0.52 -0.03 -0.55 8.42 8.18 2jv3A19 LYS 50 HA -0.45 -0.01 0.24 -0.75 4.32 3.34 2jv3A19 LYS 50 HB2 0.00 0.25 0.11 -0.04 1.87 2.19 2jv3A19 LYS 50 HB3 0.13 -0.05 0.09 -0.04 1.79 1.92 2jv3A19 LYS 50 HG2 0.04 0.14 0.19 -0.04 1.46 1.79 2jv3A19 LYS 50 HG3 0.10 -0.04 0.09 -0.04 1.46 1.57 2jv3A19 LYS 50 HD2 0.42 -0.07 -0.09 -0.04 1.69 1.91 2jv3A19 LYS 50 HD3 0.23 -0.06 -0.05 -0.04 1.68 1.76 2jv3A19 LYS 50 HE2 0.31 0.04 0.02 -0.04 2.99 3.32 2jv3A19 LYS 50 HE3 0.34 -0.03 -0.04 -0.04 2.99 3.22 2jv3A19 ALA 51 H -0.18 0.21 -0.60 -0.55 8.40 7.29 2jv3A19 ALA 51 HA -0.02 0.07 0.69 -0.75 4.34 4.34 2jv3A19 ALA 51 HB3 -0.05 0.03 0.12 -0.04 1.41 1.46 2jv3A19 THR 52 H -0.25 0.50 -0.05 -0.55 8.28 7.93 2jv3A19 THR 52 HA 0.04 0.01 0.26 -0.75 4.39 3.94 2jv3A19 THR 52 HB -0.20 0.23 0.17 -0.04 4.32 4.47 2jv3A19 THR 52 HG23 -0.20 0.00 -0.02 -0.04 1.22 0.96 2jv3A19 PHE 53 H -0.14 0.35 -0.68 -0.55 8.34 7.31 2jv3A19 PHE 53 HA 0.20 -0.06 0.16 -0.75 4.62 4.17 2jv3A19 PHE 53 HB2 0.04 0.15 -0.00 -0.04 3.15 3.30 2jv3A19 PHE 53 HB3 -0.04 -0.06 0.00 -0.04 3.06 2.92 2jv3A19 PHE 53 HD2 -0.23 0.03 0.03 -0.04 7.28 7.06 2jv3A19 PHE 53 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.32 2jv3A19 PHE 53 HZ 0.08 -0.07 -0.22 -0.04 7.32 7.07 2jv3A19 SER 54 H 0.20 0.33 -0.48 -0.55 8.46 7.97 2jv3A19 SER 54 HA 0.10 0.03 0.30 -0.75 4.49 4.16 2jv3A19 SER 54 HB2 0.11 0.03 0.02 -0.04 3.95 4.07 2jv3A19 SER 54 HB3 0.07 -0.02 0.04 -0.04 3.93 3.98 2jv3A19 GLY 55 H 0.35 0.69 -0.23 -0.55 8.43 8.70 2jv3A19 GLY 55 HA2 0.20 0.04 0.32 -0.51 4.01 4.05 2jv3A19 GLY 55 HA3 0.66 0.07 0.33 -0.51 4.01 4.56 2jv3A19 PHE 56 H -1.17 0.24 -0.01 -0.55 8.34 6.85 2jv3A19 PHE 56 HA -0.59 0.08 0.42 -0.75 4.62 3.78 2jv3A19 PHE 56 HB2 -2.79 -0.01 0.07 -0.04 3.15 0.38 2jv3A19 PHE 56 HB3 -0.83 0.07 0.09 -0.04 3.06 2.35 2jv3A19 PHE 56 HD2 -0.13 0.04 -0.13 -0.04 7.28 7.02 2jv3A19 PHE 56 HE2 -0.06 0.06 -0.13 -0.04 7.38 7.21 2jv3A19 PHE 56 HZ -0.27 0.04 -0.03 -0.04 7.32 7.03 2jv3A19 THR 57 H -0.12 0.42 -0.05 -0.55 8.28 7.98 2jv3A19 THR 57 HA -0.01 0.05 0.30 -0.75 4.39 3.97 2jv3A19 THR 57 HB 0.04 0.07 -0.03 -0.04 4.32 4.37 2jv3A19 THR 57 HG23 0.03 0.00 0.01 -0.04 1.22 1.23 2jv3A19 LYS 58 H -0.13 0.22 -0.81 -0.55 8.42 7.16 2jv3A19 LYS 58 HA -0.06 0.06 0.54 -0.75 4.32 4.10 2jv3A19 LYS 58 HB2 -0.01 0.05 0.15 -0.04 1.87 2.01 2jv3A19 LYS 58 HB3 -0.05 0.24 0.24 -0.04 1.79 2.18 2jv3A19 LYS 58 HG2 -0.05 -0.04 -0.25 -0.04 1.46 1.07 2jv3A19 LYS 58 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 2jv3A19 LYS 58 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2jv3A19 LYS 58 HD3 0.01 0.04 0.01 -0.04 1.68 1.71 2jv3A19 LYS 58 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2jv3A19 LYS 58 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2jv3A19 GLU 59 H -0.25 0.36 0.05 -0.55 8.60 8.21 2jv3A19 GLU 59 HA -0.14 0.08 0.54 -0.75 4.29 4.01 2jv3A19 GLU 59 HB2 -0.11 -0.02 0.10 -0.04 2.09 2.03 2jv3A19 GLU 59 HB3 -0.15 0.13 0.18 -0.04 1.99 2.10 2jv3A19 GLU 59 HG2 -0.51 0.04 -0.05 -0.04 2.34 1.77 2jv3A19 GLU 59 HG3 -0.30 -0.07 -0.33 -0.04 2.34 1.60 2jv3A19 GLN 60 H -0.55 0.77 -0.07 -0.55 8.47 8.08 2jv3A19 GLN 60 HA -0.57 -0.03 0.41 -0.75 4.36 3.41 2jv3A19 GLN 60 HB2 -0.68 0.11 -0.04 -0.04 2.15 1.50 2jv3A19 GLN 60 HB3 -0.19 0.07 0.00 -0.04 2.02 1.86 2jv3A19 GLN 60 HG2 -0.02 0.29 -0.28 -0.04 2.40 2.35 2jv3A19 GLN 60 HG3 -0.10 -0.13 -0.07 -0.04 2.39 2.06 2jv3A19 GLN 60 HE21 0.50 0.46 -0.26 -0.04 6.97 7.62 2jv3A19 GLN 60 HE22 0.35 0.26 0.04 -0.04 7.69 8.30 2jv3A19 GLN 61 H -0.17 0.32 -0.36 -0.55 8.47 7.71 2jv3A19 GLN 61 HA -0.08 0.08 0.34 -0.75 4.36 3.94 2jv3A19 GLN 61 HB2 -0.08 0.19 0.12 -0.04 2.15 2.35 2jv3A19 GLN 61 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 2jv3A19 GLN 61 HG2 -0.07 0.28 0.15 -0.04 2.40 2.72 2jv3A19 GLN 61 HG3 -0.04 -0.04 0.08 -0.04 2.39 2.34 2jv3A19 GLN 61 HE21 -0.05 0.00 -0.14 -0.04 6.97 6.74 2jv3A19 GLN 61 HE22 -0.03 -0.14 -0.03 -0.04 7.69 7.45 2jv3A19 ARG 62 H -0.13 0.17 -0.39 -0.55 8.46 7.57 2jv3A19 ARG 62 HA -0.06 0.04 0.38 -0.75 4.34 3.94 2jv3A19 ARG 62 HB2 -0.07 0.04 0.15 -0.04 1.90 1.98 2jv3A19 ARG 62 HB3 -0.10 0.09 0.22 -0.04 1.80 1.97 2jv3A19 ARG 62 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.55 2jv3A19 ARG 62 HG3 -0.05 0.01 -0.16 -0.04 1.67 1.43 2jv3A19 ARG 62 HD2 -0.04 0.02 0.09 -0.04 3.22 3.26 2jv3A19 ARG 62 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.16 2jv3A19 LEU 63 H -0.14 0.86 -0.02 -0.55 8.37 8.51 2jv3A19 LEU 63 HA -0.05 0.04 0.49 -0.75 4.35 4.07 2jv3A19 LEU 63 HB2 -0.17 0.06 0.12 -0.04 1.64 1.61 2jv3A19 LEU 63 HB3 -0.06 -0.08 0.13 -0.04 1.64 1.59 2jv3A19 LEU 63 HG -0.13 0.13 0.04 -0.04 1.64 1.64 2jv3A19 LEU 63 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.72 2jv3A19 LEU 63 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 2jv3A19 GLY 64 H -0.08 0.27 -1.11 -0.55 8.43 6.96 2jv3A19 GLY 64 HA2 -0.05 0.08 0.23 -0.51 4.01 3.76 2jv3A19 GLY 64 HA3 -0.03 -0.02 0.46 -0.51 4.01 3.91 2jv3A19 ILE 65 H -0.15 0.48 -0.29 -0.55 8.25 7.74 2jv3A19 ILE 65 HA -0.46 0.06 0.59 -0.75 4.18 3.61 2jv3A19 ILE 65 HB -0.24 -0.02 0.11 -0.04 1.89 1.69 2jv3A19 ILE 65 HG12 -0.53 -0.04 -0.06 -0.04 1.49 0.81 2jv3A19 ILE 65 HG13 -0.20 0.02 -0.10 -0.04 1.21 0.89 2jv3A19 ILE 65 HG23 -0.49 0.03 -0.11 -0.04 0.93 0.31 2jv3A19 ILE 65 HD13 -0.12 -0.03 0.00 -0.04 0.88 0.69 2jv3A19 PRO 66 HA 0.02 -0.01 0.35 -0.51 4.44 4.29 2jv3A19 PRO 66 HB2 0.05 0.03 -0.10 -0.04 2.28 2.22 2jv3A19 PRO 66 HB3 0.04 0.01 0.07 -0.04 2.02 2.09 2jv3A19 PRO 66 HG2 0.47 -0.07 -0.01 -0.04 2.03 2.39 2jv3A19 PRO 66 HG3 0.15 0.05 0.03 -0.04 2.03 2.22 2jv3A19 PRO 66 HD2 -0.35 -0.02 0.28 -0.04 3.68 3.55 2jv3A19 PRO 66 HD3 -0.02 0.27 0.22 -0.04 3.65 4.08 2jv3A19 LYS 67 H -0.00 0.07 0.13 -0.55 8.42 8.07 2jv3A19 LYS 67 HA 0.06 0.09 0.28 -0.75 4.32 3.99 2jv3A19 LYS 67 HB2 -0.03 0.01 0.11 -0.04 1.87 1.93 2jv3A19 LYS 67 HB3 -0.06 -0.07 0.07 -0.04 1.79 1.69 2jv3A19 LYS 67 HG2 -0.07 0.09 -0.08 -0.04 1.46 1.36 2jv3A19 LYS 67 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 2jv3A19 LYS 67 HD2 -0.07 -0.01 -0.12 -0.04 1.69 1.45 2jv3A19 LYS 67 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.53 2jv3A19 LYS 67 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 2jv3A19 LYS 67 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 2jv3A19 ASP 68 H -0.14 -0.06 -0.16 -0.55 8.40 7.49 2jv3A19 ASP 68 HA -0.38 0.23 0.37 -0.75 4.63 4.10 2jv3A19 ASP 68 HB2 -0.18 0.06 0.05 -0.04 2.71 2.60 2jv3A19 ASP 68 HB3 -0.25 -0.10 -0.04 -0.04 2.70 2.27 2jv3A19 PRO 69 HA -2.83 0.17 0.66 -0.51 4.44 1.93 2jv3A19 PRO 69 HB2 -0.91 -0.03 0.01 -0.04 2.28 1.31 2jv3A19 PRO 69 HB3 -1.83 0.10 0.04 -0.04 2.02 0.29 2jv3A19 PRO 69 HG2 -0.51 -0.01 -0.06 -0.04 2.03 1.41 2jv3A19 PRO 69 HG3 -0.69 0.29 0.07 -0.04 2.03 1.67 2jv3A19 PRO 69 HD2 -0.46 0.02 0.16 -0.04 3.68 3.36 2jv3A19 PRO 69 HD3 -0.58 0.24 0.03 -0.04 3.65 3.30 2jv3A19 ARG 70 H -0.45 0.18 -0.16 -0.55 8.46 7.49 2jv3A19 ARG 70 HA -0.17 0.23 0.17 -0.75 4.34 3.81 2jv3A19 ARG 70 HB2 -0.18 0.00 0.01 -0.04 1.90 1.70 2jv3A19 ARG 70 HB3 -0.10 0.02 0.03 -0.04 1.80 1.70 2jv3A19 ARG 70 HG2 -0.11 0.03 0.01 -0.04 1.67 1.57 2jv3A19 ARG 70 HG3 -0.10 0.01 0.02 -0.04 1.67 1.57 2jv3A19 ARG 70 HD2 -0.23 0.01 -0.10 -0.04 3.22 2.87 2jv3A19 ARG 70 HD3 -0.28 -0.05 0.04 -0.04 3.22 2.89 2jv3A19 GLN 71 H -0.29 0.11 -0.77 -0.55 8.47 6.97 2jv3A19 GLN 71 HA 0.01 0.19 0.81 -0.75 4.36 4.62 2jv3A19 GLN 71 HB2 0.02 0.03 0.07 -0.04 2.15 2.23 2jv3A19 GLN 71 HB3 -0.06 -0.02 -0.23 -0.04 2.02 1.68 2jv3A19 GLN 71 HG2 0.10 0.01 -0.19 -0.04 2.40 2.28 2jv3A19 GLN 71 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.29 2jv3A19 GLN 71 HE21 -0.28 -0.10 -0.22 -0.04 6.97 6.32 2jv3A19 GLN 71 HE22 -0.11 0.02 -0.12 -0.04 7.69 7.44 2jv3A19 TRP 72 H 0.07 0.17 -0.17 -0.55 7.97 7.49 2jv3A19 TRP 72 HA 0.16 0.19 0.43 -0.75 4.62 4.64 2jv3A19 TRP 72 HB2 0.00 0.05 0.14 -0.04 3.23 3.38 2jv3A19 TRP 72 HB3 0.12 0.02 0.11 -0.04 3.23 3.44 2jv3A19 TRP 72 HD1 -0.03 -0.06 -0.08 -0.04 7.22 7.00 2jv3A19 TRP 72 HE1 -0.13 0.76 -0.07 -0.04 10.20 10.71 2jv3A19 TRP 72 HE3 -0.14 -0.09 -0.04 -0.04 7.59 7.27 2jv3A19 TRP 72 HZ2 -0.13 0.11 -0.14 -0.04 7.44 7.24 2jv3A19 TRP 72 HZ3 -1.46 -0.03 -0.02 -0.04 7.13 5.58 2jv3A19 TRP 72 HH2 -1.28 -0.03 -0.07 -0.04 7.19 5.77 2jv3A19 THR 73 H 0.32 0.17 0.25 -0.55 8.28 8.47 2jv3A19 THR 73 HA 0.09 0.23 0.96 -0.75 4.39 4.92 2jv3A19 THR 73 HB -0.07 -0.04 0.25 -0.04 4.32 4.42 2jv3A19 THR 73 HG23 -0.01 0.08 0.08 -0.04 1.22 1.33 2jv3A19 GLU 74 H 0.03 0.22 0.19 -0.55 8.60 8.50 2jv3A19 GLU 74 HA 0.13 0.55 0.57 -0.75 4.29 4.79 2jv3A19 GLU 74 HB2 0.03 -0.02 0.09 -0.04 2.09 2.14 2jv3A19 GLU 74 HB3 0.08 0.09 0.04 -0.04 1.99 2.16 2jv3A19 GLU 74 HG2 0.09 0.04 -0.46 -0.04 2.34 1.97 2jv3A19 GLU 74 HG3 0.06 -0.11 0.02 -0.04 2.34 2.27 2jv3A19 THR 75 H -0.08 0.02 -0.24 -0.55 8.28 7.43 2jv3A19 THR 75 HA -0.04 0.14 0.37 -0.75 4.39 4.11 2jv3A19 THR 75 HB -0.28 0.01 0.04 -0.04 4.32 4.05 2jv3A19 THR 75 HG23 -0.07 0.03 -0.02 -0.04 1.22 1.13 2jv3A19 HIS 76 H -0.16 -0.02 -0.23 -0.55 8.41 7.45 2jv3A19 HIS 76 HA -0.30 0.15 0.42 -0.75 4.63 4.15 2jv3A19 HIS 76 HB2 -0.24 -0.17 0.26 -0.04 3.26 3.07 2jv3A19 HIS 76 HB3 -1.38 0.15 0.05 -0.04 3.20 1.98 2jv3A19 HIS 76 HD2 0.10 -0.12 0.16 -0.04 6.97 7.06 2jv3A19 HIS 76 HE1 -0.04 0.13 -0.03 -0.04 7.75 7.76 2jv3A19 VAL 77 H 0.08 0.55 -0.07 -0.55 8.24 8.24 2jv3A19 VAL 77 HA 0.30 0.07 0.41 -0.75 4.13 4.16 2jv3A19 VAL 77 HB 0.28 0.16 0.18 -0.04 2.12 2.70 2jv3A19 VAL 77 HG13 0.55 -0.01 -0.15 -0.04 0.97 1.32 2jv3A19 VAL 77 HG23 0.54 -0.02 -0.30 -0.04 0.95 1.13 2jv3A19 ARG 78 H 0.16 0.59 -0.07 -0.55 8.46 8.58 2jv3A19 ARG 78 HA 0.27 -0.00 0.33 -0.75 4.34 4.18 2jv3A19 ARG 78 HB2 0.07 0.09 0.13 -0.04 1.90 2.15 2jv3A19 ARG 78 HB3 0.17 -0.09 0.06 -0.04 1.80 1.89 2jv3A19 ARG 78 HG2 0.34 -0.01 0.10 -0.04 1.67 2.06 2jv3A19 ARG 78 HG3 0.20 0.18 0.22 -0.04 1.67 2.23 2jv3A19 ARG 78 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.15 2jv3A19 ARG 78 HD3 0.23 -0.14 -0.00 -0.04 3.22 3.27 2jv3A19 ASP 79 H 0.03 0.33 -0.56 -0.55 8.40 7.65 2jv3A19 ASP 79 HA 0.08 0.01 0.45 -0.75 4.63 4.42 2jv3A19 ASP 79 HB2 0.03 0.23 0.27 -0.04 2.71 3.20 2jv3A19 ASP 79 HB3 0.18 0.04 0.07 -0.04 2.70 2.95 2jv3A19 TRP 80 H -0.08 0.53 -0.09 -0.55 7.97 7.78 2jv3A19 TRP 80 HA -1.24 -0.00 0.37 -0.75 4.62 2.99 2jv3A19 TRP 80 HB2 -1.38 0.01 0.07 -0.04 3.23 1.89 2jv3A19 TRP 80 HB3 -0.60 0.19 0.20 -0.04 3.23 2.98 2jv3A19 TRP 80 HD1 -0.57 -0.03 -0.03 -0.04 7.22 6.55 2jv3A19 TRP 80 HE1 -0.45 -0.07 -0.32 -0.04 10.20 9.31 2jv3A19 TRP 80 HE3 0.27 0.37 0.03 -0.04 7.59 8.22 2jv3A19 TRP 80 HZ2 -0.08 0.10 0.03 -0.04 7.44 7.45 2jv3A19 TRP 80 HZ3 0.61 -0.02 -0.10 -0.04 7.13 7.59 2jv3A19 TRP 80 HH2 0.08 -0.01 -0.18 -0.04 7.19 7.03 2jv3A19 VAL 81 H 0.19 0.43 -0.34 -0.55 8.24 7.97 2jv3A19 VAL 81 HA -0.62 0.02 0.38 -0.75 4.13 3.15 2jv3A19 VAL 81 HB 0.13 0.01 0.23 -0.04 2.12 2.45 2jv3A19 VAL 81 HG13 -0.75 -0.02 -0.17 -0.04 0.97 -0.01 2jv3A19 VAL 81 HG23 0.62 0.07 -0.12 -0.04 0.95 1.48 2jv3A19 MET 82 H 0.07 0.78 -0.01 -0.55 8.47 8.75 2jv3A19 MET 82 HA -0.09 -0.05 0.50 -0.75 4.52 4.12 2jv3A19 MET 82 HB2 0.15 -0.07 0.12 -0.04 2.15 2.30 2jv3A19 MET 82 HB3 0.50 -0.04 0.11 -0.04 2.03 2.56 2jv3A19 MET 82 HG2 0.14 0.22 0.14 -0.04 2.63 3.08 2jv3A19 MET 82 HG3 0.12 0.22 0.03 -0.04 2.56 2.89 2jv3A19 MET 82 HE3 -0.03 -0.02 0.01 -0.04 2.10 2.01 2jv3A19 TRP 83 H 0.03 0.28 -0.69 -0.55 7.97 7.05 2jv3A19 TRP 83 HA 0.00 0.08 0.56 -0.75 4.62 4.50 2jv3A19 TRP 83 HB2 0.03 0.11 0.08 -0.04 3.23 3.40 2jv3A19 TRP 83 HB3 -0.27 0.08 0.19 -0.04 3.23 3.19 2jv3A19 TRP 83 HD1 0.20 0.04 -0.04 -0.04 7.22 7.39 2jv3A19 TRP 83 HE1 0.15 0.03 -0.08 -0.04 10.20 10.25 2jv3A19 TRP 83 HE3 0.15 0.04 -0.02 -0.04 7.59 7.72 2jv3A19 TRP 83 HZ2 0.11 0.14 0.08 -0.04 7.44 7.73 2jv3A19 TRP 83 HZ3 0.16 0.02 -0.05 -0.04 7.13 7.22 2jv3A19 TRP 83 HH2 0.06 0.02 -0.67 -0.04 7.19 6.56 2jv3A19 ALA 84 H 0.05 0.52 0.04 -0.55 8.40 8.47 2jv3A19 ALA 84 HA -0.58 0.07 0.39 -0.75 4.34 3.47 2jv3A19 ALA 84 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 2jv3A19 VAL 85 H -0.21 0.36 -0.38 -0.55 8.24 7.46 2jv3A19 VAL 85 HA -0.15 0.02 0.44 -0.75 4.13 3.69 2jv3A19 VAL 85 HB -0.18 0.11 0.22 -0.04 2.12 2.23 2jv3A19 VAL 85 HG13 -0.14 -0.03 -0.10 -0.04 0.97 0.66 2jv3A19 VAL 85 HG23 -0.27 0.00 -0.01 -0.04 0.95 0.62 2jv3A19 ASN 86 H -0.12 0.97 -0.01 -0.55 8.53 8.82 2jv3A19 ASN 86 HA -0.06 -0.08 0.33 -0.75 4.76 4.19 2jv3A19 ASN 86 HB2 -0.02 -0.04 0.14 -0.04 2.88 2.91 2jv3A19 ASN 86 HB3 -0.01 0.07 0.20 -0.04 2.79 3.01 2jv3A19 ASN 86 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.98 2jv3A19 ASN 86 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 2jv3A19 GLU 87 H -0.33 0.40 -0.41 -0.55 8.60 7.71 2jv3A19 GLU 87 HA -0.27 0.10 0.56 -0.75 4.29 3.93 2jv3A19 GLU 87 HB2 -0.95 0.21 0.12 -0.04 2.09 1.43 2jv3A19 GLU 87 HB3 -0.57 0.00 -0.01 -0.04 1.99 1.38 2jv3A19 GLU 87 HG2 -0.36 -0.01 0.04 -0.04 2.34 1.97 2jv3A19 GLU 87 HG3 -0.63 -0.03 0.00 -0.04 2.34 1.64 2jv3A19 PHE 88 H -0.06 0.35 -0.18 -0.55 8.34 7.89 2jv3A19 PHE 88 HA -0.14 0.07 0.48 -0.75 4.62 4.28 2jv3A19 PHE 88 HB2 -0.23 0.28 0.24 -0.04 3.15 3.40 2jv3A19 PHE 88 HB3 -0.15 -0.08 0.06 -0.04 3.06 2.85 2jv3A19 PHE 88 HD2 -0.17 0.14 0.06 -0.04 7.28 7.26 2jv3A19 PHE 88 HE2 -0.06 -0.05 -0.08 -0.04 7.38 7.15 2jv3A19 PHE 88 HZ -0.07 -0.18 0.04 -0.04 7.32 7.07 2jv3A19 SER 89 H -0.07 0.10 -1.16 -0.55 8.46 6.77 2jv3A19 SER 89 HA -0.03 0.03 0.22 -0.75 4.49 3.95 2jv3A19 SER 89 HB2 -0.00 0.15 0.06 -0.04 3.95 4.12 2jv3A19 SER 89 HB3 -0.02 -0.06 0.14 -0.04 3.93 3.95 2jv3A19 LEU 90 H -0.02 0.75 -0.10 -0.55 8.37 8.45 2jv3A19 LEU 90 HA 0.00 0.15 0.40 -0.75 4.35 4.14 2jv3A19 LEU 90 HB2 -0.10 -0.18 0.06 -0.04 1.64 1.38 2jv3A19 LEU 90 HB3 -0.07 -0.06 0.00 -0.04 1.64 1.47 2jv3A19 LEU 90 HG -0.01 0.22 0.09 -0.04 1.64 1.90 2jv3A19 LEU 90 HD13 -0.28 -0.05 -0.02 -0.04 0.93 0.53 2jv3A19 LEU 90 HD23 -0.06 0.03 -0.10 -0.04 0.89 0.72 2jv3A19 LYS 91 H -0.06 0.07 -0.19 -0.55 8.42 7.68 2jv3A19 LYS 91 HA -0.04 -0.04 0.23 -0.75 4.32 3.71 2jv3A19 LYS 91 HB2 -0.01 0.17 -0.34 -0.04 1.87 1.65 2jv3A19 LYS 91 HB3 0.00 0.00 0.09 -0.04 1.79 1.84 2jv3A19 LYS 91 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.38 2jv3A19 LYS 91 HG3 -0.03 -0.12 -0.24 -0.04 1.46 1.02 2jv3A19 LYS 91 HD2 -0.02 0.09 0.03 -0.04 1.69 1.75 2jv3A19 LYS 91 HD3 -0.01 0.08 -0.08 -0.04 1.68 1.62 2jv3A19 LYS 91 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2jv3A19 LYS 91 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2jv3A19 GLY 92 H -0.09 -0.02 -0.51 -0.55 8.43 7.26 2jv3A19 GLY 92 HA2 -0.04 0.16 0.52 -0.51 4.01 4.14 2jv3A19 GLY 92 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 2jv3A19 VAL 93 H -0.25 0.12 -0.05 -0.55 8.24 7.51 2jv3A19 VAL 93 HA -0.12 0.15 0.62 -0.75 4.13 4.03 2jv3A19 VAL 93 HB -0.57 -0.06 0.03 -0.04 2.12 1.48 2jv3A19 VAL 93 HG13 -1.39 0.01 -0.34 -0.04 0.97 -0.79 2jv3A19 VAL 93 HG23 -0.31 0.03 -0.09 -0.04 0.95 0.53 2jv3A19 ASP 94 H 0.03 0.27 0.13 -0.55 8.40 8.29 2jv3A19 ASP 94 HA -0.03 0.17 0.83 -0.75 4.63 4.85 2jv3A19 ASP 94 HB2 0.02 0.14 0.11 -0.04 2.71 2.93 2jv3A19 ASP 94 HB3 0.05 0.09 0.27 -0.04 2.70 3.06 2jv3A19 PHE 95 H -0.01 0.39 0.11 -0.55 8.34 8.27 2jv3A19 PHE 95 HA 0.10 0.09 0.23 -0.75 4.62 4.29 2jv3A19 PHE 95 HB2 0.03 0.01 0.03 -0.04 3.15 3.17 2jv3A19 PHE 95 HB3 0.04 0.04 0.02 -0.04 3.06 3.12 2jv3A19 PHE 95 HD2 -0.04 -0.01 0.05 -0.04 7.28 7.24 2jv3A19 PHE 95 HE2 -0.08 0.02 0.02 -0.04 7.38 7.30 2jv3A19 PHE 95 HZ -0.08 -0.01 0.01 -0.04 7.32 7.20 2jv3A19 GLN 96 H 0.17 -0.00 -0.61 -0.55 8.47 7.48 2jv3A19 GLN 96 HA 0.12 0.18 0.52 -0.75 4.36 4.43 2jv3A19 GLN 96 HB2 0.08 -0.02 -0.02 -0.04 2.15 2.15 2jv3A19 GLN 96 HB3 0.06 0.06 0.01 -0.04 2.02 2.11 2jv3A19 GLN 96 HG2 0.12 -0.08 -0.08 -0.04 2.40 2.33 2jv3A19 GLN 96 HG3 0.07 0.04 -0.03 -0.04 2.39 2.43 2jv3A19 GLN 96 HE21 0.06 0.01 -0.09 -0.04 6.97 6.91 2jv3A19 GLN 96 HE22 0.08 -0.02 -0.11 -0.04 7.69 7.60 2jv3A19 LYS 97 H 0.09 0.17 -0.15 -0.55 8.42 7.98 2jv3A19 LYS 97 HA -0.03 0.14 0.77 -0.75 4.32 4.45 2jv3A19 LYS 97 HB2 -0.00 -0.14 0.19 -0.04 1.87 1.87 2jv3A19 LYS 97 HB3 -0.11 0.16 0.10 -0.04 1.79 1.89 2jv3A19 LYS 97 HG2 -0.06 -0.06 0.10 -0.04 1.46 1.40 2jv3A19 LYS 97 HG3 -0.08 0.04 0.09 -0.04 1.46 1.46 2jv3A19 LYS 97 HD2 -0.29 0.14 0.13 -0.04 1.69 1.63 2jv3A19 LYS 97 HD3 -0.18 -0.07 0.15 -0.04 1.68 1.54 2jv3A19 LYS 97 HE2 -0.15 -0.02 -0.04 -0.04 2.99 2.74 2jv3A19 LYS 97 HE3 -0.09 -0.07 0.04 -0.04 2.99 2.82 2jv3A19 PHE 98 H 0.23 0.29 -0.30 -0.55 8.34 8.01 2jv3A19 PHE 98 HA -0.08 0.13 0.37 -0.75 4.62 4.29 2jv3A19 PHE 98 HB2 0.01 -0.09 0.03 -0.04 3.15 3.06 2jv3A19 PHE 98 HB3 0.10 -0.06 0.13 -0.04 3.06 3.19 2jv3A19 PHE 98 HD2 -0.05 0.09 -0.14 -0.04 7.28 7.14 2jv3A19 PHE 98 HE2 0.00 -0.04 -0.07 -0.04 7.38 7.23 2jv3A19 PHE 98 HZ -0.02 -0.06 -0.16 -0.04 7.32 7.04 2jv3A19 CYS 99 H 0.05 0.24 -1.45 -0.55 8.50 6.80 2jv3A19 CYS 99 HA 0.13 0.06 0.47 -0.75 4.58 4.48 2jv3A19 CYS 99 HB2 0.07 0.21 0.09 -0.04 2.97 3.29 2jv3A19 CYS 99 HB3 0.04 0.01 0.14 -0.04 2.97 3.12 2jv3A19 MET 100 H 0.18 0.60 0.12 -0.55 8.47 8.82 2jv3A19 MET 100 HA 0.09 0.13 0.83 -0.75 4.52 4.82 2jv3A19 MET 100 HB2 0.25 0.02 -0.10 -0.04 2.15 2.27 2jv3A19 MET 100 HB3 0.18 -0.05 -0.18 -0.04 2.03 1.94 2jv3A19 MET 100 HG2 0.13 0.05 -0.47 -0.04 2.63 2.30 2jv3A19 MET 100 HG3 0.06 0.07 -0.30 -0.04 2.56 2.35 2jv3A19 MET 100 HE3 0.14 -0.01 -0.13 -0.04 2.10 2.07 2jv3A19 SER 101 H 0.09 0.17 0.06 -0.55 8.46 8.24 2jv3A19 SER 101 HA 0.14 0.08 0.41 -0.75 4.49 4.37 2jv3A19 SER 101 HB2 0.07 0.04 0.11 -0.04 3.95 4.14 2jv3A19 SER 101 HB3 0.07 -0.06 0.07 -0.04 3.93 3.97 2jv3A19 GLY 102 H 0.22 0.82 -0.16 -0.55 8.43 8.76 2jv3A19 GLY 102 HA2 0.17 0.10 0.32 -0.51 4.01 4.10 2jv3A19 GLY 102 HA3 0.13 -0.36 0.27 -0.51 4.01 3.53 2jv3A19 ALA 103 H 0.06 0.11 -0.32 -0.55 8.40 7.70 2jv3A19 ALA 103 HA -0.01 0.15 0.49 -0.75 4.34 4.23 2jv3A19 ALA 103 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 2jv3A19 ALA 104 H 0.07 0.04 -0.36 -0.55 8.40 7.59 2jv3A19 ALA 104 HA 0.05 0.09 0.56 -0.75 4.34 4.28 2jv3A19 ALA 104 HB3 0.07 0.01 0.12 -0.04 1.41 1.56 2jv3A19 LEU 105 H 0.13 0.76 -0.06 -0.55 8.37 8.65 2jv3A19 LEU 105 HA 0.27 0.01 0.29 -0.75 4.35 4.17 2jv3A19 LEU 105 HB2 0.25 -0.06 -0.11 -0.04 1.64 1.67 2jv3A19 LEU 105 HB3 0.03 0.25 0.08 -0.04 1.64 1.96 2jv3A19 LEU 105 HG 0.07 0.01 -0.29 -0.04 1.64 1.39 2jv3A19 LEU 105 HD13 0.76 -0.01 -0.07 -0.04 0.93 1.57 2jv3A19 LEU 105 HD23 -0.34 -0.02 -0.04 -0.04 0.89 0.45 2jv3A19 CYS 106 H 0.03 0.65 -0.25 -0.55 8.50 8.38 2jv3A19 CYS 106 HA 0.11 0.03 0.51 -0.75 4.58 4.47 2jv3A19 CYS 106 HB2 -0.08 -0.06 -0.01 -0.04 2.97 2.78 2jv3A19 CYS 106 HB3 -0.00 0.12 0.14 -0.04 2.97 3.19 2jv3A19 ALA 107 H 0.06 0.50 -0.13 -0.55 8.40 8.28 2jv3A19 ALA 107 HA 0.04 -0.03 0.21 -0.75 4.34 3.81 2jv3A19 ALA 107 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2jv3A19 LEU 108 H 0.11 0.42 -0.53 -0.55 8.37 7.82 2jv3A19 LEU 108 HA 0.01 -0.00 0.35 -0.75 4.35 3.95 2jv3A19 LEU 108 HB2 0.02 -0.17 -0.08 -0.04 1.64 1.38 2jv3A19 LEU 108 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.59 2jv3A19 LEU 108 HG 0.23 0.23 -0.02 -0.04 1.64 2.03 2jv3A19 LEU 108 HD13 0.53 -0.10 -0.03 -0.04 0.93 1.29 2jv3A19 LEU 108 HD23 0.08 -0.05 -0.10 -0.04 0.89 0.79 2jv3A19 GLY 109 H 0.12 0.42 -0.20 -0.55 8.43 8.22 2jv3A19 GLY 109 HA2 -0.21 0.07 0.33 -0.51 4.01 3.69 2jv3A19 GLY 109 HA3 -0.17 0.09 0.57 -0.51 4.01 3.99 2jv3A19 LYS 110 H -1.02 0.18 0.11 -0.55 8.42 7.14 2jv3A19 LYS 110 HA -1.73 0.08 0.32 -0.75 4.32 2.23 2jv3A19 LYS 110 HB2 -1.14 0.04 0.05 -0.04 1.87 0.79 2jv3A19 LYS 110 HB3 -0.64 0.02 0.16 -0.04 1.79 1.28 2jv3A19 LYS 110 HG2 -0.18 0.04 -0.02 -0.04 1.46 1.26 2jv3A19 LYS 110 HG3 -0.27 -0.06 -0.08 -0.04 1.46 1.01 2jv3A19 LYS 110 HD2 -0.30 -0.04 -0.21 -0.04 1.69 1.10 2jv3A19 LYS 110 HD3 -0.11 0.02 -0.09 -0.04 1.68 1.46 2jv3A19 LYS 110 HE2 -0.14 -0.03 -0.41 -0.04 2.99 2.37 2jv3A19 LYS 110 HE3 -0.07 0.01 -0.14 -0.04 2.99 2.76 2jv3A19 GLU 111 H -0.29 0.11 -0.13 -0.55 8.60 7.75 2jv3A19 GLU 111 HA -0.13 0.04 0.19 -0.75 4.29 3.64 2jv3A19 GLU 111 HB2 -0.08 0.05 -0.01 -0.04 2.09 2.01 2jv3A19 GLU 111 HB3 -0.10 -0.01 0.08 -0.04 1.99 1.92 2jv3A19 GLU 111 HG2 -0.14 -0.09 0.06 -0.04 2.34 2.14 2jv3A19 GLU 111 HG3 -0.10 0.10 0.04 -0.04 2.34 2.34 2jv3A19 CYS 112 H -0.14 0.27 -0.29 -0.55 8.50 7.79 2jv3A19 CYS 112 HA -0.08 0.05 0.37 -0.75 4.58 4.17 2jv3A19 CYS 112 HB2 -0.06 0.12 0.10 -0.04 2.97 3.09 2jv3A19 CYS 112 HB3 -0.07 -0.03 0.01 -0.04 2.97 2.84 2jv3A19 PHE 113 H -0.03 0.64 -0.20 -0.55 8.34 8.20 2jv3A19 PHE 113 HA -0.10 0.04 0.35 -0.75 4.62 4.16 2jv3A19 PHE 113 HB2 -0.04 0.14 -0.03 -0.04 3.15 3.17 2jv3A19 PHE 113 HB3 -0.08 -0.00 -0.04 -0.04 3.06 2.89 2jv3A19 PHE 113 HD2 0.24 -0.00 -0.15 -0.04 7.28 7.32 2jv3A19 PHE 113 HE2 0.52 -0.04 -0.06 -0.04 7.38 7.76 2jv3A19 PHE 113 HZ 0.61 -0.04 -0.10 -0.04 7.32 7.76 2jv3A19 LEU 114 H -0.00 0.72 -0.26 -0.55 8.37 8.29 2jv3A19 LEU 114 HA 0.13 -0.05 0.45 -0.75 4.35 4.13 2jv3A19 LEU 114 HB2 -0.02 0.07 -0.08 -0.04 1.64 1.58 2jv3A19 LEU 114 HB3 0.05 -0.09 0.05 -0.04 1.64 1.61 2jv3A19 LEU 114 HG -0.13 0.27 -0.13 -0.04 1.64 1.61 2jv3A19 LEU 114 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2jv3A19 LEU 114 HD23 0.10 -0.15 -0.53 -0.04 0.89 0.27 2jv3A19 GLU 115 H -0.05 0.37 -0.30 -0.55 8.60 8.07 2jv3A19 GLU 115 HA -0.04 0.07 0.81 -0.75 4.29 4.37 2jv3A19 GLU 115 HB2 -0.07 0.12 0.15 -0.04 2.09 2.24 2jv3A19 GLU 115 HB3 -0.06 -0.08 0.11 -0.04 1.99 1.92 2jv3A19 GLU 115 HG2 -0.04 -0.08 0.05 -0.04 2.34 2.23 2jv3A19 GLU 115 HG3 -0.05 0.30 0.09 -0.04 2.34 2.63 2jv3A19 LEU 116 H -0.14 0.10 -0.67 -0.55 8.37 7.11 2jv3A19 LEU 116 HA -0.23 0.05 0.50 -0.75 4.35 3.92 2jv3A19 LEU 116 HB2 -0.35 -0.02 -0.02 -0.04 1.64 1.21 2jv3A19 LEU 116 HB3 -0.45 0.03 0.29 -0.04 1.64 1.47 2jv3A19 LEU 116 HG -1.03 -0.11 -0.22 -0.04 1.64 0.24 2jv3A19 LEU 116 HD13 -0.58 -0.02 -0.10 -0.04 0.93 0.19 2jv3A19 LEU 116 HD23 -2.00 -0.04 -0.14 -0.04 0.89 -1.34 2jv3A19 ALA 117 H -0.11 0.25 -0.09 -0.55 8.40 7.91 2jv3A19 ALA 117 HA 0.01 0.14 0.62 -0.75 4.34 4.36 2jv3A19 ALA 117 HB3 0.22 -0.04 -0.06 -0.04 1.41 1.49 2jv3A19 PRO 118 HA 0.04 0.14 0.56 -0.51 4.44 4.66 2jv3A19 PRO 118 HB2 0.05 -0.26 0.12 -0.04 2.28 2.16 2jv3A19 PRO 118 HB3 0.05 0.10 0.15 -0.04 2.02 2.28 2jv3A19 PRO 118 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 2jv3A19 PRO 118 HG3 0.02 0.14 0.10 -0.04 2.03 2.26 2jv3A19 PRO 118 HD2 0.08 0.02 0.17 -0.04 3.68 3.91 2jv3A19 PRO 118 HD3 0.04 0.23 0.13 -0.04 3.65 4.01 2jv3A19 ASP 119 H 0.05 0.21 0.22 -0.55 8.40 8.34 2jv3A19 ASP 119 HA 0.07 0.21 0.31 -0.75 4.63 4.47 2jv3A19 ASP 119 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 2jv3A19 ASP 119 HB3 0.04 0.11 0.18 -0.04 2.70 2.98 2jv3A19 PHE 120 H 0.17 0.01 -0.50 -0.55 8.34 7.46 2jv3A19 PHE 120 HA -0.01 0.18 0.80 -0.75 4.62 4.84 2jv3A19 PHE 120 HB2 -0.02 0.02 0.04 -0.04 3.15 3.15 2jv3A19 PHE 120 HB3 -0.03 0.02 0.06 -0.04 3.06 3.06 2jv3A19 PHE 120 HD2 -0.04 0.01 0.02 -0.04 7.28 7.23 2jv3A19 PHE 120 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2jv3A19 PHE 120 HZ 0.02 -0.14 0.07 -0.04 7.32 7.22 2jv3A19 VAL 121 H 0.04 0.06 -0.09 -0.55 8.24 7.70 2jv3A19 VAL 121 HA -0.36 0.07 0.34 -0.75 4.13 3.42 2jv3A19 VAL 121 HB 0.03 0.08 0.12 -0.04 2.12 2.31 2jv3A19 VAL 121 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.77 2jv3A19 VAL 121 HG23 -0.07 -0.00 0.02 -0.04 0.95 0.86 2jv3A19 GLY 122 H 0.11 0.94 -0.10 -0.55 8.43 8.84 2jv3A19 GLY 122 HA2 0.61 0.07 0.34 -0.51 4.01 4.53 2jv3A19 GLY 122 HA3 0.29 0.16 0.07 -0.51 4.01 4.03 2jv3A19 ASP 123 H 0.11 0.21 -0.60 -0.55 8.40 7.57 2jv3A19 ASP 123 HA 0.27 0.05 0.38 -0.75 4.63 4.57 2jv3A19 ASP 123 HB2 0.13 0.07 0.06 -0.04 2.71 2.93 2jv3A19 ASP 123 HB3 0.15 0.09 0.08 -0.04 2.70 2.98 2jv3A19 ILE 124 H -0.15 0.74 -0.06 -0.55 8.25 8.22 2jv3A19 ILE 124 HA -0.19 -0.00 0.54 -0.75 4.18 3.77 2jv3A19 ILE 124 HB -0.49 0.01 0.24 -0.04 1.89 1.62 2jv3A19 ILE 124 HG12 -1.15 -0.08 0.05 -0.04 1.49 0.27 2jv3A19 ILE 124 HG13 -1.28 0.14 0.05 -0.04 1.21 0.08 2jv3A19 ILE 124 HG23 -0.51 0.00 -0.20 -0.04 0.93 0.18 2jv3A19 ILE 124 HD13 -1.91 -0.02 -0.11 -0.04 0.88 -1.20 2jv3A19 LEU 125 H -0.08 0.81 -0.05 -0.55 8.37 8.50 2jv3A19 LEU 125 HA -0.20 -0.01 0.44 -0.75 4.35 3.83 2jv3A19 LEU 125 HB2 0.26 0.19 0.15 -0.04 1.64 2.19 2jv3A19 LEU 125 HB3 -0.01 -0.00 -0.05 -0.04 1.64 1.53 2jv3A19 LEU 125 HG -0.24 -0.09 0.04 -0.04 1.64 1.31 2jv3A19 LEU 125 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2jv3A19 LEU 125 HD23 -1.16 0.04 0.13 -0.04 0.89 -0.14 2jv3A19 TRP 126 H 0.02 0.57 -0.33 -0.55 7.97 7.68 2jv3A19 TRP 126 HA -0.36 0.01 0.29 -0.75 4.62 3.80 2jv3A19 TRP 126 HB2 -0.37 0.05 0.01 -0.04 3.23 2.88 2jv3A19 TRP 126 HB3 -0.10 -0.05 0.16 -0.04 3.23 3.20 2jv3A19 TRP 126 HD1 0.00 0.03 -0.12 -0.04 7.22 7.10 2jv3A19 TRP 126 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 2jv3A19 TRP 126 HE3 -0.27 0.06 -0.09 -0.04 7.59 7.25 2jv3A19 TRP 126 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 2jv3A19 TRP 126 HZ3 0.03 0.19 -0.04 -0.04 7.13 7.26 2jv3A19 TRP 126 HH2 -0.01 0.09 0.01 -0.04 7.19 7.23 2jv3A19 GLU 127 H 0.10 0.82 -0.22 -0.55 8.60 8.75 2jv3A19 GLU 127 HA -0.14 -0.01 0.52 -0.75 4.29 3.91 2jv3A19 GLU 127 HB2 0.14 0.22 0.27 -0.04 2.09 2.68 2jv3A19 GLU 127 HB3 0.29 -0.04 -0.02 -0.04 1.99 2.18 2jv3A19 GLU 127 HG2 0.14 -0.00 0.04 -0.04 2.34 2.48 2jv3A19 GLU 127 HG3 0.16 -0.05 -0.01 -0.04 2.34 2.40 2jv3A19 HIS 128 H 0.28 0.52 -0.05 -0.55 8.41 8.62 2jv3A19 HIS 128 HA -0.42 -0.00 0.42 -0.75 4.63 3.88 2jv3A19 HIS 128 HB2 0.60 0.00 0.11 -0.04 3.26 3.94 2jv3A19 HIS 128 HB3 0.55 0.09 0.06 -0.04 3.20 3.85 2jv3A19 HIS 128 HD2 0.64 -0.03 0.02 -0.04 6.97 7.55 2jv3A19 HIS 128 HE1 0.03 0.05 -0.01 -0.04 7.75 7.78 2jv3A19 LEU 129 H 0.38 0.78 -0.23 -0.55 8.37 8.75 2jv3A19 LEU 129 HA -0.45 -0.02 0.38 -0.75 4.35 3.51 2jv3A19 LEU 129 HB2 0.45 0.02 -0.02 -0.04 1.64 2.05 2jv3A19 LEU 129 HB3 -0.51 0.15 0.18 -0.04 1.64 1.41 2jv3A19 LEU 129 HG -0.60 -0.02 -0.18 -0.04 1.64 0.80 2jv3A19 LEU 129 HD13 -0.65 -0.03 -0.03 -0.04 0.93 0.18 2jv3A19 LEU 129 HD23 0.41 0.03 -0.11 -0.04 0.89 1.18 2jv3A19 GLU 130 H -0.63 0.75 -0.16 -0.55 8.60 8.00 2jv3A19 GLU 130 HA -0.55 0.01 0.50 -0.75 4.29 3.50 2jv3A19 GLU 130 HB2 -1.01 0.11 0.18 -0.04 2.09 1.33 2jv3A19 GLU 130 HB3 -0.35 0.05 0.16 -0.04 1.99 1.80 2jv3A19 GLU 130 HG2 -0.22 -0.03 -0.02 -0.04 2.34 2.02 2jv3A19 GLU 130 HG3 -0.39 -0.03 0.04 -0.04 2.34 1.92 2jv3A19 ILE 131 H -0.25 0.98 0.10 -0.55 8.25 8.54 2jv3A19 ILE 131 HA -0.18 -0.03 0.32 -0.75 4.18 3.53 2jv3A19 ILE 131 HB -0.41 0.00 0.21 -0.04 1.89 1.65 2jv3A19 ILE 131 HG12 -0.81 -0.04 -0.08 -0.04 1.49 0.52 2jv3A19 ILE 131 HG13 -0.17 -0.01 0.02 -0.04 1.21 1.01 2jv3A19 ILE 131 HG23 -0.52 -0.00 -0.15 -0.04 0.93 0.22 2jv3A19 ILE 131 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 2jv3A19 LEU 132 H -0.22 0.86 -0.21 -0.55 8.37 8.25 2jv3A19 LEU 132 HA -0.14 -0.01 0.42 -0.75 4.35 3.86 2jv3A19 LEU 132 HB2 -0.53 0.03 0.07 -0.04 1.64 1.17 2jv3A19 LEU 132 HB3 -0.38 0.27 0.11 -0.04 1.64 1.59 2jv3A19 LEU 132 HG -0.39 0.57 0.12 -0.04 1.64 1.89 2jv3A19 LEU 132 HD13 -1.37 -0.03 -0.02 -0.04 0.93 -0.53 2jv3A19 LEU 132 HD23 -0.27 -0.03 -0.03 -0.04 0.89 0.52 2jv3A19 GLN 133 H -0.29 0.45 -0.37 -0.55 8.47 7.71 2jv3A19 GLN 133 HA -0.22 0.04 0.49 -0.75 4.36 3.92 2jv3A19 GLN 133 HB2 -0.20 -0.10 0.09 -0.04 2.15 1.90 2jv3A19 GLN 133 HB3 -0.31 0.03 0.13 -0.04 2.02 1.82 2jv3A19 GLN 133 HG2 -0.22 0.38 0.10 -0.04 2.40 2.62 2jv3A19 GLN 133 HG3 -0.16 -0.13 -0.10 -0.04 2.39 1.97 2jv3A19 GLN 133 HE21 -0.21 -0.05 -0.01 -0.04 6.97 6.67 2jv3A19 GLN 133 HE22 -0.13 -0.03 -0.00 -0.04 7.69 7.48 2jv3A19 LYS 134 H -0.17 0.49 -0.03 -0.55 8.42 8.16 2jv3A19 LYS 134 HA -0.08 -0.03 0.53 -0.75 4.32 3.98 2jv3A19 LYS 134 HB2 -0.11 0.12 0.20 -0.04 1.87 2.05 2jv3A19 LYS 134 HB3 -0.05 -0.02 -0.07 -0.04 1.79 1.61 2jv3A19 LYS 134 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.32 2jv3A19 LYS 134 HG3 -0.06 -0.03 0.01 -0.04 1.46 1.34 2jv3A19 LYS 134 HD2 -0.13 -0.04 -0.16 -0.04 1.69 1.33 2jv3A19 LYS 134 HD3 -0.16 0.15 -0.76 -0.04 1.68 0.86 2jv3A19 LYS 134 HE2 -0.16 -0.07 -0.16 -0.04 2.99 2.56 2jv3A19 LYS 134 HE3 -0.08 0.00 -0.10 -0.04 2.99 2.78 2jv3A19 GLU 135 H -0.10 0.55 -0.25 -0.55 8.60 8.25 2jv3A19 GLU 135 HA -0.03 -0.01 0.33 -0.75 4.29 3.82 2jv3A19 GLU 135 HB2 -0.07 0.24 0.13 -0.04 2.09 2.35 2jv3A19 GLU 135 HB3 -0.05 -0.04 -0.07 -0.04 1.99 1.78 2jv3A19 GLU 135 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2jv3A19 GLU 135 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 2jv3A19 ASP 136 H -0.09 0.21 -0.62 -0.55 8.40 7.35 2jv3A19 ASP 136 HA -0.05 0.17 0.69 -0.75 4.63 4.70 2jv3A19 ASP 136 HB2 -0.08 -0.04 0.08 -0.04 2.71 2.63 2jv3A19 ASP 136 HB3 -0.06 -0.04 0.14 -0.04 2.70 2.70 2jv3A19 VAL 137 H -0.05 0.47 -0.16 -0.55 8.24 7.95 2jv3A19 VAL 137 HA -0.07 0.05 0.45 -0.75 4.13 3.81 2jv3A19 VAL 137 HB -0.06 0.10 0.36 -0.04 2.12 2.48 2jv3A19 VAL 137 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 2jv3A19 VAL 137 HG23 -0.07 -0.03 -0.14 -0.04 0.95 0.67 2jv3A19 LYS 138 H -0.05 0.07 0.11 -0.55 8.42 7.99 2jv3A19 LYS 138 HA -0.03 0.27 0.75 -0.75 4.32 4.56 2jv3A19 LYS 138 HB2 -0.03 0.09 -0.05 -0.04 1.87 1.84 2jv3A19 LYS 138 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.79 2jv3A19 LYS 138 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.43 2jv3A19 LYS 138 HG3 -0.02 0.03 0.04 -0.04 1.46 1.46 2jv3A19 LYS 138 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2jv3A19 LYS 138 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.62 2jv3A19 LYS 138 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.96 2jv3A19 LYS 138 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90