============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 7 1.000 -113.584 10.302 -15.715 -99.200 -91.000 PHE 10 1.000 -116.315 11.717 -22.630 -99.200 -91.000 PHE 35 1.000 -132.521 16.339 -24.063 -99.200 -91.000 HIS 40 0.900 -124.846 25.490 -26.434 -99.200 -91.000 PHE 58 1.000 -141.160 27.834 -25.816 -99.200 -91.000 TYR 61 0.840 -130.386 24.613 -26.732 -99.200 -91.000 HIS 65 0.900 -121.602 27.872 -14.484 -99.200 -91.000 PHE 67 1.000 -117.409 26.553 -13.631 -99.200 -91.000 PHE 68 1.000 -122.325 22.043 -12.428 -99.200 -91.000 PHE 71 1.000 -129.710 19.553 -24.344 -99.200 -91.000 TYR 81 0.840 -147.637 15.789 -31.464 -99.200 -91.000 PHE 105 1.000 -118.748 13.646 -47.886 -99.200 -91.000 TRP 109 1.040 -114.514 10.056 -50.717 -99.200 -91.000 TRP6 109 1.020 -113.136 11.953 -50.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3vL1 MET 1 HA -0.02 -0.01 0.20 -0.75 4.52 3.94 3h3vL1 MET 1 HB2 -0.01 0.01 0.07 -0.04 2.15 2.17 3h3vL1 MET 1 HB3 -0.02 -0.15 0.15 -0.04 2.03 1.97 3h3vL1 MET 1 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 3h3vL1 MET 1 HG3 -0.02 0.06 -0.27 -0.04 2.56 2.30 3h3vL1 MET 1 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.97 3h3vL1 ASN 2 H -0.03 0.04 0.10 -0.55 8.53 8.09 3h3vL1 ASN 2 HA -0.04 0.23 0.79 -0.75 4.76 4.98 3h3vL1 ASN 2 HB2 -0.04 -0.04 0.06 -0.04 2.88 2.82 3h3vL1 ASN 2 HB3 -0.04 -0.00 0.01 -0.04 2.79 2.71 3h3vL1 ASN 2 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 3h3vL1 ASN 2 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 3h3vL1 ALA 3 H -0.06 0.01 -0.02 -0.55 8.40 7.78 3h3vL1 ALA 3 HA -0.12 -0.01 0.35 -0.75 4.34 3.81 3h3vL1 ALA 3 HB3 -0.07 -0.00 0.06 -0.04 1.41 1.36 3h3vL1 PRO 4 HA -0.12 0.07 0.43 -0.51 4.44 4.31 3h3vL1 PRO 4 HB2 -0.12 0.03 0.04 -0.04 2.28 2.20 3h3vL1 PRO 4 HB3 -0.12 0.02 0.14 -0.04 2.02 2.02 3h3vL1 PRO 4 HG2 -0.09 -0.03 -0.16 -0.04 2.03 1.72 3h3vL1 PRO 4 HG3 -0.08 0.11 0.05 -0.04 2.03 2.06 3h3vL1 PRO 4 HD2 -0.13 -0.00 0.18 -0.04 3.68 3.68 3h3vL1 PRO 4 HD3 -0.18 0.11 0.16 -0.04 3.65 3.70 3h3vL1 ASP 5 H -0.23 0.10 0.14 -0.55 8.40 7.86 3h3vL1 ASP 5 HA -0.28 0.16 0.61 -0.75 4.63 4.37 3h3vL1 ASP 5 HB2 -0.42 0.06 0.13 -0.04 2.71 2.44 3h3vL1 ASP 5 HB3 -1.24 -0.07 0.03 -0.04 2.70 1.37 3h3vL1 ARG 6 H -0.18 0.20 0.13 -0.55 8.46 8.06 3h3vL1 ARG 6 HA -0.03 0.11 0.31 -0.75 4.34 3.97 3h3vL1 ARG 6 HB2 -0.02 -0.04 0.17 -0.04 1.90 1.96 3h3vL1 ARG 6 HB3 0.10 0.01 -0.00 -0.04 1.80 1.87 3h3vL1 ARG 6 HG2 -0.03 0.06 0.08 -0.04 1.67 1.75 3h3vL1 ARG 6 HG3 0.02 0.01 0.04 -0.04 1.67 1.69 3h3vL1 ARG 6 HD2 0.05 -0.03 0.03 -0.04 3.22 3.22 3h3vL1 ARG 6 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 3h3vL1 PHE 7 H -0.14 0.10 -0.17 -0.55 8.34 7.57 3h3vL1 PHE 7 HA 0.18 0.02 0.27 -0.75 4.62 4.34 3h3vL1 PHE 7 HB2 -0.39 -0.00 0.17 -0.04 3.15 2.89 3h3vL1 PHE 7 HB3 -0.04 0.00 0.10 -0.04 3.06 3.09 3h3vL1 PHE 7 HD2 -0.10 0.03 -0.37 -0.04 7.28 6.80 3h3vL1 PHE 7 HE2 -0.06 0.02 -0.05 -0.04 7.38 7.25 3h3vL1 PHE 7 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 3h3vL1 GLU 8 H -0.06 0.68 -0.71 -0.55 8.60 7.96 3h3vL1 GLU 8 HA 0.11 0.14 0.75 -0.75 4.29 4.54 3h3vL1 GLU 8 HB2 -0.06 0.15 0.10 -0.04 2.09 2.23 3h3vL1 GLU 8 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.09 3h3vL1 GLU 8 HG2 0.08 -0.00 0.04 -0.04 2.34 2.41 3h3vL1 GLU 8 HG3 -0.18 -0.04 0.01 -0.04 2.34 2.09 3h3vL1 LEU 9 H 0.28 0.34 -0.06 -0.55 8.37 8.39 3h3vL1 LEU 9 HA 0.17 0.11 0.61 -0.75 4.35 4.48 3h3vL1 LEU 9 HB2 0.34 -0.05 -0.01 -0.04 1.64 1.88 3h3vL1 LEU 9 HB3 0.16 -0.04 0.10 -0.04 1.64 1.81 3h3vL1 LEU 9 HG 0.16 0.36 0.18 -0.04 1.64 2.30 3h3vL1 LEU 9 HD13 0.07 -0.03 0.00 -0.04 0.93 0.94 3h3vL1 LEU 9 HD23 0.09 -0.03 -0.11 -0.04 0.89 0.79 3h3vL1 PHE 10 H 0.19 0.00 -0.33 -0.55 8.34 7.65 3h3vL1 PHE 10 HA 0.05 0.31 0.72 -0.75 4.62 4.95 3h3vL1 PHE 10 HB2 0.04 -0.02 0.01 -0.04 3.15 3.14 3h3vL1 PHE 10 HB3 0.05 0.05 -0.12 -0.04 3.06 3.00 3h3vL1 PHE 10 HD2 0.05 -0.12 -0.15 -0.04 7.28 7.02 3h3vL1 PHE 10 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 3h3vL1 PHE 10 HZ 0.09 -0.03 -0.02 -0.04 7.32 7.31 3h3vL1 LEU 11 H -0.39 0.21 0.15 -0.55 8.37 7.80 3h3vL1 LEU 11 HA -0.14 0.05 0.65 -0.75 4.35 4.16 3h3vL1 LEU 11 HB2 -0.26 0.23 0.23 -0.04 1.64 1.80 3h3vL1 LEU 11 HB3 -0.21 0.02 -0.08 -0.04 1.64 1.32 3h3vL1 LEU 11 HG -0.52 -0.04 0.05 -0.04 1.64 1.08 3h3vL1 LEU 11 HD13 -0.21 -0.00 0.03 -0.04 0.93 0.70 3h3vL1 LEU 11 HD23 -0.83 0.01 -0.04 -0.04 0.89 -0.01 3h3vL1 LEU 12 H -0.05 0.00 0.16 -0.55 8.37 7.93 3h3vL1 LEU 12 HA -0.02 0.11 0.56 -0.75 4.35 4.25 3h3vL1 LEU 12 HB2 -0.03 -0.11 -0.03 -0.04 1.64 1.43 3h3vL1 LEU 12 HB3 -0.02 0.15 0.03 -0.04 1.64 1.75 3h3vL1 LEU 12 HG 0.00 0.11 -0.03 -0.04 1.64 1.68 3h3vL1 LEU 12 HD13 -0.02 -0.01 0.14 -0.04 0.93 0.99 3h3vL1 LEU 12 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 3h3vL1 GLY 13 H -0.03 0.17 0.11 -0.55 8.43 8.13 3h3vL1 GLY 13 HA2 -0.04 0.04 0.57 -0.51 4.01 4.08 3h3vL1 GLY 13 HA3 -0.02 0.04 0.26 -0.51 4.01 3.78 3h3vL1 GLU 14 H -0.04 0.07 0.09 -0.55 8.60 8.18 3h3vL1 GLU 14 HA -0.03 -0.08 0.34 -0.75 4.29 3.77 3h3vL1 GLU 14 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 3h3vL1 GLU 14 HB3 -0.02 0.07 0.04 -0.04 1.99 2.03 3h3vL1 GLU 14 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.23 3h3vL1 GLU 14 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.30 3h3vL1 GLY 15 H -0.03 0.00 0.02 -0.55 8.43 7.87 3h3vL1 GLY 15 HA2 -0.03 -0.10 0.35 -0.51 4.01 3.71 3h3vL1 GLY 15 HA3 -0.02 0.01 0.34 -0.51 4.01 3.82 3h3vL1 GLU 16 H -0.03 0.02 -0.16 -0.55 8.60 7.88 3h3vL1 GLU 16 HA -0.03 0.07 0.48 -0.75 4.29 4.06 3h3vL1 GLU 16 HB2 -0.03 -0.02 -0.17 -0.04 2.09 1.83 3h3vL1 GLU 16 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.86 3h3vL1 GLU 16 HG2 -0.03 -0.07 0.11 -0.04 2.34 2.31 3h3vL1 GLU 16 HG3 -0.03 0.45 -0.14 -0.04 2.34 2.58 3h3vL1 SER 17 H -0.04 0.13 0.04 -0.55 8.46 8.04 3h3vL1 SER 17 HA -0.04 -0.04 0.46 -0.75 4.49 4.11 3h3vL1 SER 17 HB2 -0.06 0.09 0.20 -0.04 3.95 4.15 3h3vL1 SER 17 HB3 -0.07 -0.02 0.11 -0.04 3.93 3.92 3h3vL1 LYS 18 H -0.04 0.09 0.22 -0.55 8.42 8.13 3h3vL1 LYS 18 HA -0.04 0.10 0.38 -0.75 4.32 4.01 3h3vL1 LYS 18 HB2 -0.05 -0.11 0.18 -0.04 1.87 1.85 3h3vL1 LYS 18 HB3 -0.06 -0.00 -0.03 -0.04 1.79 1.66 3h3vL1 LYS 18 HG2 0.00 0.00 0.11 -0.04 1.46 1.53 3h3vL1 LYS 18 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 3h3vL1 LYS 18 HD2 0.06 -0.10 0.00 -0.04 1.69 1.61 3h3vL1 LYS 18 HD3 0.03 0.19 0.02 -0.04 1.68 1.89 3h3vL1 LYS 18 HE2 0.06 -0.01 0.04 -0.04 2.99 3.03 3h3vL1 LYS 18 HE3 0.08 -0.12 0.02 -0.04 2.99 2.93 3h3vL1 LEU 19 H -0.13 -0.05 -0.36 -0.55 8.37 7.29 3h3vL1 LEU 19 HA -0.36 0.37 1.01 -0.75 4.35 4.62 3h3vL1 LEU 19 HB2 -0.18 -0.06 -0.00 -0.04 1.64 1.36 3h3vL1 LEU 19 HB3 -0.29 -0.04 -0.10 -0.04 1.64 1.17 3h3vL1 LEU 19 HG -0.31 -0.06 -0.22 -0.04 1.64 1.01 3h3vL1 LEU 19 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.59 3h3vL1 LEU 19 HD23 -1.48 0.05 -0.15 -0.04 0.89 -0.73 3h3vL1 LYS 20 H -0.23 0.29 0.16 -0.55 8.42 8.07 3h3vL1 LYS 20 HA -0.09 0.05 0.65 -0.75 4.32 4.18 3h3vL1 LYS 20 HB2 -0.08 0.15 -0.15 -0.04 1.87 1.75 3h3vL1 LYS 20 HB3 -0.08 -0.05 0.17 -0.04 1.79 1.80 3h3vL1 LYS 20 HG2 -0.04 -0.01 -0.08 -0.04 1.46 1.29 3h3vL1 LYS 20 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 3h3vL1 LYS 20 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 3h3vL1 LYS 20 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 3h3vL1 LYS 20 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3h3vL1 LYS 20 HE3 -0.05 0.07 -0.04 -0.04 2.99 2.93 3h3vL1 ILE 21 H -0.06 0.20 0.12 -0.55 8.25 7.96 3h3vL1 ILE 21 HA -0.05 0.25 1.17 -0.75 4.18 4.80 3h3vL1 ILE 21 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 3h3vL1 ILE 21 HG12 -0.07 0.04 -0.11 -0.04 1.49 1.31 3h3vL1 ILE 21 HG13 -0.11 -0.08 -0.25 -0.04 1.21 0.72 3h3vL1 ILE 21 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 3h3vL1 ILE 21 HD13 -0.05 0.00 -0.07 -0.04 0.88 0.72 3h3vL1 ASP 22 H -0.01 0.77 0.37 -0.55 8.40 8.98 3h3vL1 ASP 22 HA -0.01 0.19 0.90 -0.75 4.63 4.95 3h3vL1 ASP 22 HB2 0.00 -0.00 0.12 -0.04 2.71 2.79 3h3vL1 ASP 22 HB3 0.00 0.05 0.03 -0.04 2.70 2.73 3h3vL1 PRO 23 HA 0.01 0.03 0.69 -0.51 4.44 4.66 3h3vL1 PRO 23 HB2 0.00 0.08 -0.00 -0.04 2.28 2.33 3h3vL1 PRO 23 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 3h3vL1 PRO 23 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 3h3vL1 PRO 23 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 3h3vL1 PRO 23 HD2 -0.00 0.09 0.25 -0.04 3.68 3.98 3h3vL1 PRO 23 HD3 -0.01 0.18 0.23 -0.04 3.65 4.02 3h3vL1 ASP 24 H 0.02 0.23 0.22 -0.55 8.40 8.31 3h3vL1 ASP 24 HA 0.02 0.04 0.55 -0.75 4.63 4.49 3h3vL1 ASP 24 HB2 0.04 -0.00 -0.09 -0.04 2.71 2.62 3h3vL1 ASP 24 HB3 0.04 0.07 -0.14 -0.04 2.70 2.63 3h3vL1 THR 25 H 0.02 0.11 0.17 -0.55 8.28 8.02 3h3vL1 THR 25 HA 0.01 0.21 0.61 -0.75 4.39 4.47 3h3vL1 THR 25 HB 0.01 -0.01 -0.03 -0.04 4.32 4.25 3h3vL1 THR 25 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 3h3vL1 LYS 26 H 0.02 -0.01 -0.04 -0.55 8.42 7.83 3h3vL1 LYS 26 HA 0.01 0.03 0.30 -0.75 4.32 3.91 3h3vL1 LYS 26 HB2 0.03 -0.02 -0.03 -0.04 1.87 1.81 3h3vL1 LYS 26 HB3 0.02 0.05 -0.04 -0.04 1.79 1.77 3h3vL1 LYS 26 HG2 0.02 -0.09 0.05 -0.04 1.46 1.40 3h3vL1 LYS 26 HG3 0.03 0.02 -0.01 -0.04 1.46 1.45 3h3vL1 LYS 26 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 3h3vL1 LYS 26 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3h3vL1 LYS 26 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3h3vL1 LYS 26 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3h3vL1 ALA 27 H 0.03 0.13 -0.56 -0.55 8.40 7.45 3h3vL1 ALA 27 HA 0.02 0.16 0.66 -0.75 4.34 4.42 3h3vL1 ALA 27 HB3 0.03 0.00 -0.12 -0.04 1.41 1.27 3h3vL1 PRO 28 HA 0.02 -0.02 0.45 -0.51 4.44 4.38 3h3vL1 PRO 28 HB2 0.02 -0.01 0.03 -0.04 2.28 2.27 3h3vL1 PRO 28 HB3 0.01 0.00 0.12 -0.04 2.02 2.12 3h3vL1 PRO 28 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3h3vL1 PRO 28 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3h3vL1 PRO 28 HD2 0.02 0.09 0.21 -0.04 3.68 3.95 3h3vL1 PRO 28 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 3h3vL1 ASN 29 H 0.01 0.04 0.18 -0.55 8.53 8.21 3h3vL1 ASN 29 HA 0.01 -0.08 0.49 -0.75 4.76 4.42 3h3vL1 ASN 29 HB2 0.01 -0.09 0.04 -0.04 2.88 2.81 3h3vL1 ASN 29 HB3 0.01 0.20 0.10 -0.04 2.79 3.06 3h3vL1 ASN 29 HD21 0.00 -0.04 -0.10 -0.04 7.03 6.85 3h3vL1 ASN 29 HD22 0.01 -0.04 0.02 -0.04 7.74 7.70 3h3vL1 ALA 30 H 0.01 0.21 0.24 -0.55 8.40 8.32 3h3vL1 ALA 30 HA -0.00 0.13 0.63 -0.75 4.34 4.35 3h3vL1 ALA 30 HB3 0.05 0.10 -0.05 -0.04 1.41 1.47 3h3vL1 VAL 31 H 0.00 0.55 0.31 -0.55 8.24 8.56 3h3vL1 VAL 31 HA 0.01 -0.09 0.91 -0.75 4.13 4.22 3h3vL1 VAL 31 HB -0.00 -0.02 -0.03 -0.04 2.12 2.02 3h3vL1 VAL 31 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 3h3vL1 VAL 31 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 3h3vL1 VAL 32 H 0.02 0.74 0.35 -0.55 8.24 8.80 3h3vL1 VAL 32 HA 0.05 0.33 1.16 -0.75 4.13 4.91 3h3vL1 VAL 32 HB 0.03 0.03 0.14 -0.04 2.12 2.28 3h3vL1 VAL 32 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 3h3vL1 VAL 32 HG23 0.05 -0.03 -0.18 -0.04 0.95 0.75 3h3vL1 ILE 33 H 0.11 0.86 0.42 -0.55 8.25 9.08 3h3vL1 ILE 33 HA -0.04 0.21 1.07 -0.75 4.18 4.66 3h3vL1 ILE 33 HB 0.34 -0.02 0.16 -0.04 1.89 2.33 3h3vL1 ILE 33 HG12 -0.02 -0.05 -0.11 -0.04 1.49 1.27 3h3vL1 ILE 33 HG13 0.06 -0.01 -0.06 -0.04 1.21 1.15 3h3vL1 ILE 33 HG23 -0.45 -0.00 -0.20 -0.04 0.93 0.23 3h3vL1 ILE 33 HD13 0.11 0.00 -0.07 -0.04 0.88 0.88 3h3vL1 THR 34 H -0.09 0.86 0.44 -0.55 8.28 8.95 3h3vL1 THR 34 HA 0.01 0.10 0.86 -0.75 4.39 4.62 3h3vL1 THR 34 HB -0.05 0.02 0.22 -0.04 4.32 4.47 3h3vL1 THR 34 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.94 3h3vL1 PHE 35 H -0.04 0.65 0.36 -0.55 8.34 8.76 3h3vL1 PHE 35 HA -0.24 0.26 0.83 -0.75 4.62 4.72 3h3vL1 PHE 35 HB2 -1.79 -0.07 0.19 -0.04 3.15 1.43 3h3vL1 PHE 35 HB3 -0.55 0.02 -0.05 -0.04 3.06 2.44 3h3vL1 PHE 35 HD2 -0.23 0.11 -0.06 -0.04 7.28 7.05 3h3vL1 PHE 35 HE2 0.06 -0.01 -0.05 -0.04 7.38 7.34 3h3vL1 PHE 35 HZ 0.08 -0.00 -0.08 -0.04 7.32 7.27 3h3vL1 GLU 36 H -0.08 0.90 0.40 -0.55 8.60 9.28 3h3vL1 GLU 36 HA -0.00 0.10 0.79 -0.75 4.29 4.42 3h3vL1 GLU 36 HB2 -0.03 0.03 -0.00 -0.04 2.09 2.04 3h3vL1 GLU 36 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 3h3vL1 GLU 36 HG2 -0.05 0.07 -0.17 -0.04 2.34 2.15 3h3vL1 GLU 36 HG3 -0.03 -0.02 -0.17 -0.04 2.34 2.08 3h3vL1 LYS 37 H 0.04 0.25 0.21 -0.55 8.42 8.38 3h3vL1 LYS 37 HA 0.10 0.11 0.28 -0.75 4.32 4.05 3h3vL1 LYS 37 HB2 0.07 0.04 -0.12 -0.04 1.87 1.82 3h3vL1 LYS 37 HB3 0.11 -0.10 -0.25 -0.04 1.79 1.51 3h3vL1 LYS 37 HG2 0.02 -0.12 -0.24 -0.04 1.46 1.08 3h3vL1 LYS 37 HG3 0.01 0.01 -0.69 -0.04 1.46 0.75 3h3vL1 LYS 37 HD2 0.04 0.24 -0.03 -0.04 1.69 1.90 3h3vL1 LYS 37 HD3 0.04 0.06 0.16 -0.04 1.68 1.90 3h3vL1 LYS 37 HE2 -0.01 -0.06 0.06 -0.04 2.99 2.94 3h3vL1 LYS 37 HE3 -0.01 -0.09 0.14 -0.04 2.99 2.99 3h3vL1 GLU 38 H 0.12 0.17 -0.55 -0.55 8.60 7.79 3h3vL1 GLU 38 HA 0.17 0.13 0.62 -0.75 4.29 4.46 3h3vL1 GLU 38 HB2 0.14 0.04 -0.35 -0.04 2.09 1.88 3h3vL1 GLU 38 HB3 0.49 -0.14 -0.02 -0.04 1.99 2.27 3h3vL1 GLU 38 HG2 0.16 0.29 -0.22 -0.04 2.34 2.53 3h3vL1 GLU 38 HG3 0.30 -0.09 -0.09 -0.04 2.34 2.43 3h3vL1 ASP 39 H 0.25 0.14 0.05 -0.55 8.40 8.29 3h3vL1 ASP 39 HA 0.14 0.18 0.35 -0.75 4.63 4.55 3h3vL1 ASP 39 HB2 0.02 -0.04 0.19 -0.04 2.71 2.84 3h3vL1 ASP 39 HB3 0.10 0.25 -0.30 -0.04 2.70 2.72 3h3vL1 HIS 40 H -0.11 0.25 0.11 -0.55 8.41 8.12 3h3vL1 HIS 40 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 3h3vL1 HIS 40 HB2 0.00 -0.02 0.17 -0.04 3.26 3.37 3h3vL1 HIS 40 HB3 0.01 0.06 0.00 -0.04 3.20 3.24 3h3vL1 HIS 40 HD2 0.01 0.05 0.07 -0.04 6.97 7.05 3h3vL1 HIS 40 HE1 -0.07 0.03 0.04 -0.04 7.75 7.70 3h3vL1 THR 41 H 0.10 0.15 -0.07 -0.55 8.28 7.91 3h3vL1 THR 41 HA 0.01 0.08 0.33 -0.75 4.39 4.05 3h3vL1 THR 41 HB 0.04 -0.08 -0.00 -0.04 4.32 4.23 3h3vL1 THR 41 HG23 0.01 0.04 -0.13 -0.04 1.22 1.09 3h3vL1 LEU 42 H 0.03 0.06 -0.30 -0.55 8.37 7.61 3h3vL1 LEU 42 HA -0.02 0.13 0.65 -0.75 4.35 4.36 3h3vL1 LEU 42 HB2 0.08 -0.01 0.02 -0.04 1.64 1.70 3h3vL1 LEU 42 HB3 0.17 -0.01 0.03 -0.04 1.64 1.79 3h3vL1 LEU 42 HG 0.08 -0.01 0.09 -0.04 1.64 1.76 3h3vL1 LEU 42 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 3h3vL1 LEU 42 HD23 0.28 0.01 -0.16 -0.04 0.89 0.97 3h3vL1 GLY 43 H -0.25 0.34 -0.03 -0.55 8.43 7.94 3h3vL1 GLY 43 HA2 -0.89 0.08 0.43 -0.51 4.01 3.12 3h3vL1 GLY 43 HA3 -0.87 -0.04 0.27 -0.51 4.01 2.86 3h3vL1 ASN 44 H -0.18 0.17 0.10 -0.55 8.53 8.07 3h3vL1 ASN 44 HA -0.89 0.02 0.30 -0.75 4.76 3.44 3h3vL1 ASN 44 HB2 -0.06 -0.07 0.07 -0.04 2.88 2.78 3h3vL1 ASN 44 HB3 -0.13 0.07 -0.04 -0.04 2.79 2.64 3h3vL1 ASN 44 HD21 -0.08 0.03 -0.05 -0.04 7.03 6.88 3h3vL1 ASN 44 HD22 -0.08 0.01 -0.08 -0.04 7.74 7.54 3h3vL1 LEU 45 H -0.18 0.26 -0.60 -0.55 8.37 7.30 3h3vL1 LEU 45 HA -0.11 -0.01 0.41 -0.75 4.35 3.88 3h3vL1 LEU 45 HB2 -0.07 0.12 0.12 -0.04 1.64 1.76 3h3vL1 LEU 45 HB3 -0.08 0.08 0.07 -0.04 1.64 1.66 3h3vL1 LEU 45 HG -0.04 0.01 -0.17 -0.04 1.64 1.40 3h3vL1 LEU 45 HD13 -0.05 -0.03 0.05 -0.04 0.93 0.87 3h3vL1 LEU 45 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 3h3vL1 ILE 46 H -0.16 0.54 -0.05 -0.55 8.25 8.03 3h3vL1 ILE 46 HA -0.05 0.03 0.41 -0.75 4.18 3.82 3h3vL1 ILE 46 HB -0.10 0.06 0.05 -0.04 1.89 1.85 3h3vL1 ILE 46 HG12 0.02 -0.08 0.01 -0.04 1.49 1.40 3h3vL1 ILE 46 HG13 -0.03 0.35 0.22 -0.04 1.21 1.70 3h3vL1 ILE 46 HG23 0.06 -0.03 0.02 -0.04 0.93 0.94 3h3vL1 ILE 46 HD13 0.14 -0.05 -0.01 -0.04 0.88 0.92 3h3vL1 ARG 47 H -0.26 0.27 -0.83 -0.55 8.46 7.09 3h3vL1 ARG 47 HA -0.16 0.10 0.53 -0.75 4.34 4.06 3h3vL1 ARG 47 HB2 -0.58 -0.05 -0.19 -0.04 1.90 1.03 3h3vL1 ARG 47 HB3 -0.40 0.00 0.07 -0.04 1.80 1.43 3h3vL1 ARG 47 HG2 -0.17 -0.02 -0.26 -0.04 1.67 1.18 3h3vL1 ARG 47 HG3 -0.29 -0.15 -0.08 -0.04 1.67 1.10 3h3vL1 ARG 47 HD2 -0.13 0.01 -0.42 -0.04 3.22 2.64 3h3vL1 ARG 47 HD3 -0.09 0.38 0.05 -0.04 3.22 3.52 3h3vL1 ALA 48 H -0.17 0.49 0.12 -0.55 8.40 8.30 3h3vL1 ALA 48 HA -0.08 0.10 0.44 -0.75 4.34 4.04 3h3vL1 ALA 48 HB3 -0.08 -0.00 0.13 -0.04 1.41 1.42 3h3vL1 GLU 49 H -0.06 0.44 0.10 -0.55 8.60 8.53 3h3vL1 GLU 49 HA -0.02 0.01 0.28 -0.75 4.29 3.81 3h3vL1 GLU 49 HB2 -0.03 0.14 0.11 -0.04 2.09 2.27 3h3vL1 GLU 49 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 3h3vL1 GLU 49 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.30 3h3vL1 GLU 49 HG3 -0.01 0.00 0.02 -0.04 2.34 2.30 3h3vL1 LEU 50 H -0.05 0.13 -1.03 -0.55 8.37 6.87 3h3vL1 LEU 50 HA -0.00 -0.04 0.46 -0.75 4.35 4.01 3h3vL1 LEU 50 HB2 -0.04 0.55 0.08 -0.04 1.64 2.19 3h3vL1 LEU 50 HB3 -0.06 0.10 -0.06 -0.04 1.64 1.58 3h3vL1 LEU 50 HG -0.00 -0.05 -0.01 -0.04 1.64 1.54 3h3vL1 LEU 50 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 3h3vL1 LEU 50 HD23 -0.04 -0.04 -0.01 -0.04 0.89 0.76 3h3vL1 LEU 51 H -0.04 0.72 -0.30 -0.55 8.37 8.21 3h3vL1 LEU 51 HA -0.01 0.11 0.60 -0.75 4.35 4.30 3h3vL1 LEU 51 HB2 -0.04 0.13 0.17 -0.04 1.64 1.86 3h3vL1 LEU 51 HB3 -0.02 -0.02 0.21 -0.04 1.64 1.77 3h3vL1 LEU 51 HG 0.01 -0.06 0.16 -0.04 1.64 1.71 3h3vL1 LEU 51 HD13 0.02 -0.00 0.01 -0.04 0.93 0.93 3h3vL1 LEU 51 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 3h3vL1 ASN 52 H 0.00 0.14 -0.77 -0.55 8.53 7.36 3h3vL1 ASN 52 HA 0.01 0.14 0.76 -0.75 4.76 4.91 3h3vL1 ASN 52 HB2 0.01 0.18 0.14 -0.04 2.88 3.17 3h3vL1 ASN 52 HB3 0.01 -0.10 -0.03 -0.04 2.79 2.63 3h3vL1 ASN 52 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.88 3h3vL1 ASN 52 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.65 3h3vL1 ASP 53 H 0.03 0.18 0.06 -0.55 8.40 8.12 3h3vL1 ASP 53 HA 0.05 -0.02 0.40 -0.75 4.63 4.31 3h3vL1 ASP 53 HB2 0.07 0.09 0.21 -0.04 2.71 3.04 3h3vL1 ASP 53 HB3 0.08 0.05 0.22 -0.04 2.70 3.01 3h3vL1 ARG 54 H 0.04 0.11 0.27 -0.55 8.46 8.33 3h3vL1 ARG 54 HA 0.04 0.22 0.41 -0.75 4.34 4.27 3h3vL1 ARG 54 HB2 0.03 -0.08 0.13 -0.04 1.90 1.94 3h3vL1 ARG 54 HB3 0.03 -0.02 0.17 -0.04 1.80 1.94 3h3vL1 ARG 54 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 3h3vL1 ARG 54 HG3 0.02 0.19 0.11 -0.04 1.67 1.95 3h3vL1 ARG 54 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 3h3vL1 ARG 54 HD3 0.02 -0.00 0.04 -0.04 3.22 3.23 3h3vL1 LYS 55 H 0.12 -0.02 -0.92 -0.55 8.42 7.04 3h3vL1 LYS 55 HA 0.12 0.15 0.61 -0.75 4.32 4.44 3h3vL1 LYS 55 HB2 0.35 -0.05 -0.02 -0.04 1.87 2.12 3h3vL1 LYS 55 HB3 0.61 -0.03 0.01 -0.04 1.79 2.34 3h3vL1 LYS 55 HG2 0.06 0.03 -0.07 -0.04 1.46 1.44 3h3vL1 LYS 55 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3h3vL1 LYS 55 HD2 0.32 -0.02 0.01 -0.04 1.69 1.96 3h3vL1 LYS 55 HD3 0.13 0.03 0.04 -0.04 1.68 1.83 3h3vL1 LYS 55 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.89 3h3vL1 LYS 55 HE3 -0.24 -0.04 -0.02 -0.04 2.99 2.66 3h3vL1 VAL 56 H 0.07 0.53 -0.16 -0.55 8.24 8.13 3h3vL1 VAL 56 HA -0.02 -0.02 0.81 -0.75 4.13 4.15 3h3vL1 VAL 56 HB 0.02 0.22 0.20 -0.04 2.12 2.52 3h3vL1 VAL 56 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 3h3vL1 VAL 56 HG23 -0.02 -0.04 0.02 -0.04 0.95 0.87 3h3vL1 LEU 57 H 0.03 0.04 0.29 -0.55 8.37 8.19 3h3vL1 LEU 57 HA 0.07 0.04 0.30 -0.75 4.35 4.01 3h3vL1 LEU 57 HB2 0.07 -0.00 -0.22 -0.04 1.64 1.44 3h3vL1 LEU 57 HB3 0.08 -0.02 -0.09 -0.04 1.64 1.57 3h3vL1 LEU 57 HG 0.05 -0.06 -0.26 -0.04 1.64 1.33 3h3vL1 LEU 57 HD13 0.04 0.11 -0.10 -0.04 0.93 0.94 3h3vL1 LEU 57 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 3h3vL1 PHE 58 H 0.08 0.58 -0.01 -0.55 8.34 8.43 3h3vL1 PHE 58 HA 0.01 0.13 0.41 -0.75 4.62 4.41 3h3vL1 PHE 58 HB2 0.01 0.17 -0.01 -0.04 3.15 3.28 3h3vL1 PHE 58 HB3 0.01 -0.08 -0.11 -0.04 3.06 2.83 3h3vL1 PHE 58 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 3h3vL1 PHE 58 HE2 0.02 0.00 -0.13 -0.04 7.38 7.23 3h3vL1 PHE 58 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.19 3h3vL1 ALA 59 H -0.36 0.22 0.11 -0.55 8.40 7.82 3h3vL1 ALA 59 HA -0.85 0.40 0.83 -0.75 4.34 3.97 3h3vL1 ALA 59 HB3 -0.19 0.01 -0.04 -0.04 1.41 1.15 3h3vL1 ALA 60 H -0.46 0.45 0.36 -0.55 8.40 8.19 3h3vL1 ALA 60 HA -0.01 0.14 0.71 -0.75 4.34 4.42 3h3vL1 ALA 60 HB3 0.23 0.01 0.04 -0.04 1.41 1.65 3h3vL1 TYR 61 H 0.40 0.25 0.23 -0.55 8.29 8.62 3h3vL1 TYR 61 HA 0.05 0.28 0.95 -0.75 4.56 5.08 3h3vL1 TYR 61 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 3h3vL1 TYR 61 HB3 -0.09 0.01 -0.30 -0.04 2.98 2.56 3h3vL1 TYR 61 HD2 -0.53 0.01 -0.11 -0.04 7.15 6.48 3h3vL1 TYR 61 HE2 -0.24 -0.06 -0.03 -0.04 6.85 6.48 3h3vL1 LYS 62 H -0.21 0.33 0.24 -0.55 8.42 8.23 3h3vL1 LYS 62 HA -0.70 -0.01 0.41 -0.75 4.32 3.27 3h3vL1 LYS 62 HB2 -0.10 0.06 0.05 -0.04 1.87 1.85 3h3vL1 LYS 62 HB3 -0.06 0.30 0.07 -0.04 1.79 2.06 3h3vL1 LYS 62 HG2 0.01 -0.03 -0.28 -0.04 1.46 1.12 3h3vL1 LYS 62 HG3 -0.03 -0.08 -0.28 -0.04 1.46 1.03 3h3vL1 LYS 62 HD2 -0.01 0.07 -0.12 -0.04 1.69 1.59 3h3vL1 LYS 62 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 3h3vL1 LYS 62 HE2 0.04 -0.03 -0.13 -0.04 2.99 2.82 3h3vL1 LYS 62 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.82 3h3vL1 VAL 63 H -0.23 0.18 0.16 -0.55 8.24 7.80 3h3vL1 VAL 63 HA -0.08 0.28 0.84 -0.75 4.13 4.41 3h3vL1 VAL 63 HB -0.05 0.05 -0.01 -0.04 2.12 2.06 3h3vL1 VAL 63 HG13 -0.47 -0.00 0.04 -0.04 0.97 0.50 3h3vL1 VAL 63 HG23 -0.03 0.00 0.09 -0.04 0.95 0.98 3h3vL1 GLU 64 H 0.01 0.29 0.16 -0.55 8.60 8.51 3h3vL1 GLU 64 HA -0.01 0.06 0.39 -0.75 4.29 3.97 3h3vL1 GLU 64 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 3h3vL1 GLU 64 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.91 3h3vL1 GLU 64 HG2 0.02 -0.03 -0.04 -0.04 2.34 2.25 3h3vL1 GLU 64 HG3 0.03 0.02 -0.05 -0.04 2.34 2.29 3h3vL1 HIS 65 H 0.03 0.20 -0.13 -0.55 8.41 7.97 3h3vL1 HIS 65 HA -0.13 0.13 0.40 -0.75 4.63 4.28 3h3vL1 HIS 65 HB2 -0.22 0.22 0.14 -0.04 3.26 3.37 3h3vL1 HIS 65 HB3 -0.34 -0.06 -0.12 -0.04 3.20 2.63 3h3vL1 HIS 65 HD2 -0.30 0.05 0.01 -0.04 6.97 6.68 3h3vL1 HIS 65 HE1 -2.67 0.04 -0.02 -0.04 7.75 5.06 3h3vL1 PRO 66 HA 0.13 0.06 0.36 -0.51 4.44 4.47 3h3vL1 PRO 66 HB2 0.15 0.07 -0.04 -0.04 2.28 2.41 3h3vL1 PRO 66 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 3h3vL1 PRO 66 HG2 -0.57 -0.00 0.03 -0.04 2.03 1.46 3h3vL1 PRO 66 HG3 -0.27 0.07 0.07 -0.04 2.03 1.86 3h3vL1 PRO 66 HD2 -0.49 0.14 0.22 -0.04 3.68 3.51 3h3vL1 PRO 66 HD3 -0.13 0.14 0.15 -0.04 3.65 3.78 3h3vL1 PHE 67 H 0.74 0.04 -0.32 -0.55 8.34 8.24 3h3vL1 PHE 67 HA 0.19 0.03 0.38 -0.75 4.62 4.47 3h3vL1 PHE 67 HB2 -0.45 -0.01 0.03 -0.04 3.15 2.68 3h3vL1 PHE 67 HB3 0.35 0.02 -0.04 -0.04 3.06 3.36 3h3vL1 PHE 67 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.25 3h3vL1 PHE 67 HE2 0.08 -0.00 -0.02 -0.04 7.38 7.40 3h3vL1 PHE 67 HZ 0.09 -0.00 -0.01 -0.04 7.32 7.35 3h3vL1 PHE 68 H 0.28 0.48 -0.05 -0.55 8.34 8.49 3h3vL1 PHE 68 HA 0.08 0.17 0.95 -0.75 4.62 5.06 3h3vL1 PHE 68 HB2 0.05 -0.04 0.05 -0.04 3.15 3.17 3h3vL1 PHE 68 HB3 0.04 0.03 -0.04 -0.04 3.06 3.05 3h3vL1 PHE 68 HD2 0.06 -0.08 -0.61 -0.04 7.28 6.61 3h3vL1 PHE 68 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.31 3h3vL1 PHE 68 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 3h3vL1 ALA 69 H 0.15 0.20 0.16 -0.55 8.40 8.36 3h3vL1 ALA 69 HA 0.14 0.06 0.73 -0.75 4.34 4.51 3h3vL1 ALA 69 HB3 0.13 0.03 0.15 -0.04 1.41 1.67 3h3vL1 ARG 70 H 0.12 0.30 0.26 -0.55 8.46 8.59 3h3vL1 ARG 70 HA 0.05 0.21 0.55 -0.75 4.34 4.40 3h3vL1 ARG 70 HB2 0.04 0.03 -0.02 -0.04 1.90 1.91 3h3vL1 ARG 70 HB3 0.08 0.13 -0.07 -0.04 1.80 1.89 3h3vL1 ARG 70 HG2 0.20 -0.05 -0.48 -0.04 1.67 1.30 3h3vL1 ARG 70 HG3 0.10 -0.11 -0.13 -0.04 1.67 1.49 3h3vL1 ARG 70 HD2 0.17 -0.04 -0.10 -0.04 3.22 3.21 3h3vL1 ARG 70 HD3 0.08 -0.03 -0.17 -0.04 3.22 3.06 3h3vL1 PHE 71 H -0.23 0.53 0.28 -0.55 8.34 8.37 3h3vL1 PHE 71 HA -0.08 0.21 0.89 -0.75 4.62 4.89 3h3vL1 PHE 71 HB2 -0.32 -0.02 -0.08 -0.04 3.15 2.69 3h3vL1 PHE 71 HB3 -0.21 -0.07 -0.31 -0.04 3.06 2.43 3h3vL1 PHE 71 HD2 -0.07 0.02 -0.51 -0.04 7.28 6.68 3h3vL1 PHE 71 HE2 -0.51 -0.02 -0.15 -0.04 7.38 6.66 3h3vL1 PHE 71 HZ -0.99 0.07 -0.20 -0.04 7.32 6.16 3h3vL1 LYS 72 H 0.10 0.43 0.30 -0.55 8.42 8.70 3h3vL1 LYS 72 HA 0.11 0.25 1.00 -0.75 4.32 4.93 3h3vL1 LYS 72 HB2 0.06 -0.01 0.08 -0.04 1.87 1.96 3h3vL1 LYS 72 HB3 0.08 0.01 -0.11 -0.04 1.79 1.73 3h3vL1 LYS 72 HG2 0.05 0.03 -0.12 -0.04 1.46 1.38 3h3vL1 LYS 72 HG3 0.04 -0.03 -0.13 -0.04 1.46 1.30 3h3vL1 LYS 72 HD2 0.03 -0.00 -0.08 -0.04 1.69 1.60 3h3vL1 LYS 72 HD3 0.04 -0.00 -0.11 -0.04 1.68 1.57 3h3vL1 LYS 72 HE2 0.02 0.01 -0.09 -0.04 2.99 2.89 3h3vL1 LYS 72 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.89 3h3vL1 LEU 73 H 0.24 0.76 0.38 -0.55 8.37 9.20 3h3vL1 LEU 73 HA 0.22 0.19 1.07 -0.75 4.35 5.08 3h3vL1 LEU 73 HB2 0.27 -0.02 -0.05 -0.04 1.64 1.79 3h3vL1 LEU 73 HB3 0.55 -0.03 0.21 -0.04 1.64 2.32 3h3vL1 LEU 73 HG 0.13 -0.07 -0.35 -0.04 1.64 1.30 3h3vL1 LEU 73 HD13 0.05 0.07 -0.09 -0.04 0.93 0.92 3h3vL1 LEU 73 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.91 3h3vL1 ARG 74 H 0.03 0.79 0.34 -0.55 8.46 9.07 3h3vL1 ARG 74 HA 0.03 0.28 1.26 -0.75 4.34 5.15 3h3vL1 ARG 74 HB2 0.07 -0.05 -0.03 -0.04 1.90 1.84 3h3vL1 ARG 74 HB3 -0.00 -0.02 0.15 -0.04 1.80 1.88 3h3vL1 ARG 74 HG2 -0.07 0.01 -0.42 -0.04 1.67 1.16 3h3vL1 ARG 74 HG3 0.07 0.01 -0.14 -0.04 1.67 1.57 3h3vL1 ARG 74 HD2 0.19 -0.03 -0.11 -0.04 3.22 3.22 3h3vL1 ARG 74 HD3 0.38 -0.03 -0.08 -0.04 3.22 3.45 3h3vL1 ILE 75 H -0.02 0.51 0.33 -0.55 8.25 8.52 3h3vL1 ILE 75 HA -0.19 0.36 1.30 -0.75 4.18 4.90 3h3vL1 ILE 75 HB -0.04 -0.14 0.07 -0.04 1.89 1.74 3h3vL1 ILE 75 HG12 -0.04 0.11 -0.27 -0.04 1.49 1.25 3h3vL1 ILE 75 HG13 0.02 -0.07 -0.31 -0.04 1.21 0.81 3h3vL1 ILE 75 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.72 3h3vL1 ILE 75 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 3h3vL1 GLN 76 H -0.11 1.16 0.49 -0.55 8.47 9.45 3h3vL1 GLN 76 HA -0.01 0.07 1.13 -0.75 4.36 4.79 3h3vL1 GLN 76 HB2 0.11 -0.07 0.01 -0.04 2.15 2.16 3h3vL1 GLN 76 HB3 0.16 -0.06 0.12 -0.04 2.02 2.19 3h3vL1 GLN 76 HG2 0.05 -0.01 -0.00 -0.04 2.40 2.40 3h3vL1 GLN 76 HG3 0.05 0.64 0.41 -0.04 2.39 3.46 3h3vL1 GLN 76 HE21 0.05 -0.12 -0.03 -0.04 6.97 6.83 3h3vL1 GLN 76 HE22 0.05 0.24 0.08 -0.04 7.69 8.02 3h3vL1 THR 77 H -0.03 0.26 0.16 -0.55 8.28 8.12 3h3vL1 THR 77 HA -0.01 -0.27 1.18 -0.75 4.39 4.53 3h3vL1 THR 77 HB -0.14 0.16 0.22 -0.04 4.32 4.53 3h3vL1 THR 77 HG23 -0.31 -0.04 -0.27 -0.04 1.22 0.57 3h3vL1 THR 78 H 0.06 0.44 0.29 -0.55 8.28 8.52 3h3vL1 THR 78 HA 0.05 0.07 0.70 -0.75 4.39 4.44 3h3vL1 THR 78 HB 0.08 0.06 -0.00 -0.04 4.32 4.42 3h3vL1 THR 78 HG23 0.05 -0.00 0.04 -0.04 1.22 1.27 3h3vL1 GLU 79 H 0.04 0.13 0.17 -0.55 8.60 8.40 3h3vL1 GLU 79 HA 0.04 -0.06 0.31 -0.75 4.29 3.82 3h3vL1 GLU 79 HB2 0.03 0.05 0.14 -0.04 2.09 2.26 3h3vL1 GLU 79 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 3h3vL1 GLU 79 HG2 0.03 0.04 -0.26 -0.04 2.34 2.11 3h3vL1 GLU 79 HG3 0.03 -0.12 0.06 -0.04 2.34 2.27 3h3vL1 GLY 80 H 0.05 0.05 0.13 -0.55 8.43 8.12 3h3vL1 GLY 80 HA2 0.05 -0.03 0.33 -0.51 4.01 3.84 3h3vL1 GLY 80 HA3 0.06 0.18 0.66 -0.51 4.01 4.40 3h3vL1 TYR 81 H 0.12 0.14 -0.17 -0.55 8.29 7.84 3h3vL1 TYR 81 HA 0.01 0.07 0.67 -0.75 4.56 4.55 3h3vL1 TYR 81 HB2 0.01 0.09 -0.15 -0.04 3.06 2.97 3h3vL1 TYR 81 HB3 0.01 0.25 0.06 -0.04 2.98 3.26 3h3vL1 TYR 81 HD2 0.01 0.03 -0.07 -0.04 7.15 7.08 3h3vL1 TYR 81 HE2 0.01 -0.08 -0.12 -0.04 6.85 6.62 3h3vL1 ASP 82 H 0.16 0.17 0.03 -0.55 8.40 8.22 3h3vL1 ASP 82 HA -0.02 0.15 0.48 -0.75 4.63 4.48 3h3vL1 ASP 82 HB2 0.04 0.08 0.12 -0.04 2.71 2.91 3h3vL1 ASP 82 HB3 0.06 -0.04 0.16 -0.04 2.70 2.84 3h3vL1 PRO 83 HA -0.34 0.05 0.32 -0.51 4.44 3.95 3h3vL1 PRO 83 HB2 -0.09 0.06 -0.10 -0.04 2.28 2.10 3h3vL1 PRO 83 HB3 -0.16 0.08 -0.09 -0.04 2.02 1.81 3h3vL1 PRO 83 HG2 -0.05 -0.04 -0.01 -0.04 2.03 1.89 3h3vL1 PRO 83 HG3 -0.06 0.12 0.02 -0.04 2.03 2.08 3h3vL1 PRO 83 HD2 -0.05 0.02 0.22 -0.04 3.68 3.82 3h3vL1 PRO 83 HD3 -0.11 0.26 0.20 -0.04 3.65 3.96 3h3vL1 LYS 84 H -0.04 0.10 -0.43 -0.55 8.42 7.50 3h3vL1 LYS 84 HA -0.01 0.09 0.30 -0.75 4.32 3.95 3h3vL1 LYS 84 HB2 0.00 -0.04 -0.01 -0.04 1.87 1.79 3h3vL1 LYS 84 HB3 -0.00 0.05 -0.03 -0.04 1.79 1.76 3h3vL1 LYS 84 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.42 3h3vL1 LYS 84 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.35 3h3vL1 LYS 84 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 3h3vL1 LYS 84 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 3h3vL1 LYS 84 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3h3vL1 LYS 84 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3h3vL1 ASP 85 H 0.02 0.40 -0.31 -0.55 8.40 7.96 3h3vL1 ASP 85 HA 0.07 0.03 0.44 -0.75 4.63 4.41 3h3vL1 ASP 85 HB2 0.24 0.27 0.15 -0.04 2.71 3.33 3h3vL1 ASP 85 HB3 0.22 -0.01 -0.03 -0.04 2.70 2.84 3h3vL1 ALA 86 H -0.06 0.22 -0.10 -0.55 8.40 7.92 3h3vL1 ALA 86 HA 0.19 -0.04 0.28 -0.75 4.34 4.02 3h3vL1 ALA 86 HB3 -0.24 0.05 0.03 -0.04 1.41 1.20 3h3vL1 LEU 87 H 0.01 0.51 -0.62 -0.55 8.37 7.71 3h3vL1 LEU 87 HA 0.04 0.06 0.41 -0.75 4.35 4.11 3h3vL1 LEU 87 HB2 0.04 -0.01 0.03 -0.04 1.64 1.66 3h3vL1 LEU 87 HB3 0.04 0.18 0.14 -0.04 1.64 1.95 3h3vL1 LEU 87 HG 0.10 -0.03 -0.20 -0.04 1.64 1.47 3h3vL1 LEU 87 HD13 0.16 -0.00 -0.02 -0.04 0.93 1.03 3h3vL1 LEU 87 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.87 3h3vL1 LYS 88 H 0.04 0.40 0.06 -0.55 8.42 8.37 3h3vL1 LYS 88 HA 0.04 -0.03 0.36 -0.75 4.32 3.94 3h3vL1 LYS 88 HB2 0.05 0.19 0.31 -0.04 1.87 2.39 3h3vL1 LYS 88 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 3h3vL1 LYS 88 HG2 0.03 -0.03 0.07 -0.04 1.46 1.48 3h3vL1 LYS 88 HG3 0.03 0.12 0.11 -0.04 1.46 1.67 3h3vL1 LYS 88 HD2 0.04 -0.04 0.04 -0.04 1.69 1.68 3h3vL1 LYS 88 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 3h3vL1 LYS 88 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 3h3vL1 LYS 88 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3h3vL1 ASN 89 H 0.06 0.40 -0.08 -0.55 8.53 8.36 3h3vL1 ASN 89 HA 0.04 -0.06 0.38 -0.75 4.76 4.36 3h3vL1 ASN 89 HB2 0.07 0.10 0.01 -0.04 2.88 3.01 3h3vL1 ASN 89 HB3 0.04 -0.03 0.03 -0.04 2.79 2.79 3h3vL1 ASN 89 HD21 0.08 -0.03 -0.06 -0.04 7.03 6.97 3h3vL1 ASN 89 HD22 0.05 -0.05 0.01 -0.04 7.74 7.70 3h3vL1 ALA 90 H 0.05 0.56 -0.16 -0.55 8.40 8.30 3h3vL1 ALA 90 HA 0.02 -0.03 0.27 -0.75 4.34 3.86 3h3vL1 ALA 90 HB3 0.03 0.08 0.12 -0.04 1.41 1.60 3h3vL1 CYS 91 H 0.04 0.60 -0.38 -0.55 8.50 8.22 3h3vL1 CYS 91 HA 0.03 0.01 0.50 -0.75 4.58 4.36 3h3vL1 CYS 91 HB2 0.04 0.01 0.17 -0.04 2.97 3.15 3h3vL1 CYS 91 HB3 0.05 -0.09 0.04 -0.04 2.97 2.93 3h3vL1 ASN 92 H 0.03 0.56 0.21 -0.55 8.53 8.78 3h3vL1 ASN 92 HA 0.02 -0.05 0.43 -0.75 4.76 4.41 3h3vL1 ASN 92 HB2 0.02 0.03 0.23 -0.04 2.88 3.12 3h3vL1 ASN 92 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 3h3vL1 ASN 92 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 3h3vL1 ASN 92 HD22 0.03 -0.03 -0.41 -0.04 7.74 7.29 3h3vL1 SER 93 H 0.02 0.96 -0.04 -0.55 8.46 8.85 3h3vL1 SER 93 HA 0.01 -0.06 0.32 -0.75 4.49 4.01 3h3vL1 SER 93 HB2 0.02 -0.06 -0.05 -0.04 3.95 3.82 3h3vL1 SER 93 HB3 0.01 0.24 -0.01 -0.04 3.93 4.13 3h3vL1 ILE 94 H 0.01 0.43 -0.47 -0.55 8.25 7.67 3h3vL1 ILE 94 HA 0.00 -0.02 0.52 -0.75 4.18 3.93 3h3vL1 ILE 94 HB 0.01 0.17 0.23 -0.04 1.89 2.27 3h3vL1 ILE 94 HG12 -0.01 -0.11 0.04 -0.04 1.49 1.37 3h3vL1 ILE 94 HG13 0.00 0.48 0.19 -0.04 1.21 1.84 3h3vL1 ILE 94 HG23 -0.00 -0.04 -0.09 -0.04 0.93 0.75 3h3vL1 ILE 94 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.70 3h3vL1 ILE 95 H 0.01 0.61 0.15 -0.55 8.25 8.48 3h3vL1 ILE 95 HA 0.01 0.00 0.43 -0.75 4.18 3.87 3h3vL1 ILE 95 HB 0.01 0.01 0.15 -0.04 1.89 2.02 3h3vL1 ILE 95 HG12 0.02 -0.03 0.01 -0.04 1.49 1.44 3h3vL1 ILE 95 HG13 0.02 0.28 -0.01 -0.04 1.21 1.46 3h3vL1 ILE 95 HG23 0.01 -0.02 -0.01 -0.04 0.93 0.87 3h3vL1 ILE 95 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 3h3vL1 ASN 96 H 0.01 0.77 0.01 -0.55 8.53 8.78 3h3vL1 ASN 96 HA 0.01 -0.03 0.32 -0.75 4.76 4.30 3h3vL1 ASN 96 HB2 0.01 0.16 0.08 -0.04 2.88 3.10 3h3vL1 ASN 96 HB3 0.01 -0.04 -0.02 -0.04 2.79 2.70 3h3vL1 ASN 96 HD21 0.01 -0.07 -0.11 -0.04 7.03 6.82 3h3vL1 ASN 96 HD22 0.01 0.01 -0.31 -0.04 7.74 7.41 3h3vL1 LYS 97 H 0.01 0.51 -0.22 -0.55 8.42 8.16 3h3vL1 LYS 97 HA 0.01 -0.02 0.45 -0.75 4.32 4.00 3h3vL1 LYS 97 HB2 0.00 0.10 0.22 -0.04 1.87 2.15 3h3vL1 LYS 97 HB3 0.00 -0.07 0.05 -0.04 1.79 1.73 3h3vL1 LYS 97 HG2 0.01 -0.09 0.07 -0.04 1.46 1.40 3h3vL1 LYS 97 HG3 0.00 0.49 0.18 -0.04 1.46 2.10 3h3vL1 LYS 97 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 3h3vL1 LYS 97 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 3h3vL1 LYS 97 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 3h3vL1 LYS 97 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3h3vL1 LEU 98 H 0.00 0.72 -0.03 -0.55 8.37 8.51 3h3vL1 LEU 98 HA -0.01 -0.02 0.43 -0.75 4.35 4.00 3h3vL1 LEU 98 HB2 -0.00 0.16 0.26 -0.04 1.64 2.02 3h3vL1 LEU 98 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 3h3vL1 LEU 98 HG -0.01 0.07 0.08 -0.04 1.64 1.75 3h3vL1 LEU 98 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3h3vL1 LEU 98 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 3h3vL1 GLY 99 H 0.01 0.93 -0.04 -0.55 8.43 8.78 3h3vL1 GLY 99 HA2 0.01 -0.02 0.40 -0.51 4.01 3.89 3h3vL1 GLY 99 HA3 0.01 0.04 0.27 -0.51 4.01 3.83 3h3vL1 ALA 100 H 0.01 0.52 -0.27 -0.55 8.40 8.11 3h3vL1 ALA 100 HA 0.02 0.01 0.59 -0.75 4.34 4.21 3h3vL1 ALA 100 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 3h3vL1 LEU 101 H 0.02 0.67 0.09 -0.55 8.37 8.60 3h3vL1 LEU 101 HA 0.06 -0.04 0.27 -0.75 4.35 3.88 3h3vL1 LEU 101 HB2 0.02 0.02 0.13 -0.04 1.64 1.76 3h3vL1 LEU 101 HB3 0.00 0.08 0.12 -0.04 1.64 1.81 3h3vL1 LEU 101 HG 0.05 -0.04 0.06 -0.04 1.64 1.67 3h3vL1 LEU 101 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 3h3vL1 LEU 101 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 3h3vL1 LYS 102 H 0.03 0.40 -0.54 -0.55 8.42 7.75 3h3vL1 LYS 102 HA 0.03 0.03 0.48 -0.75 4.32 4.11 3h3vL1 LYS 102 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 3h3vL1 LYS 102 HB3 0.01 0.16 0.15 -0.04 1.79 2.07 3h3vL1 LYS 102 HG2 0.03 0.13 0.09 -0.04 1.46 1.67 3h3vL1 LYS 102 HG3 0.04 -0.05 -0.37 -0.04 1.46 1.04 3h3vL1 LYS 102 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3h3vL1 LYS 102 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 3h3vL1 LYS 102 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.91 3h3vL1 LYS 102 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3h3vL1 THR 103 H 0.05 0.46 -0.04 -0.55 8.28 8.20 3h3vL1 THR 103 HA 0.06 0.01 0.49 -0.75 4.39 4.20 3h3vL1 THR 103 HB 0.04 0.16 0.33 -0.04 4.32 4.80 3h3vL1 THR 103 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.11 3h3vL1 ASN 104 H 0.06 0.79 0.10 -0.55 8.53 8.93 3h3vL1 ASN 104 HA 0.05 -0.02 0.37 -0.75 4.76 4.40 3h3vL1 ASN 104 HB2 0.06 0.08 -0.04 -0.04 2.88 2.93 3h3vL1 ASN 104 HB3 0.06 -0.01 0.04 -0.04 2.79 2.84 3h3vL1 ASN 104 HD21 0.03 -0.01 0.00 -0.04 7.03 7.00 3h3vL1 ASN 104 HD22 0.03 0.01 -0.00 -0.04 7.74 7.74 3h3vL1 PHE 105 H 0.20 0.25 -0.99 -0.55 8.34 7.24 3h3vL1 PHE 105 HA 0.06 0.11 0.83 -0.75 4.62 4.86 3h3vL1 PHE 105 HB2 0.01 0.04 0.07 -0.04 3.15 3.24 3h3vL1 PHE 105 HB3 -0.00 0.17 0.12 -0.04 3.06 3.31 3h3vL1 PHE 105 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.12 3h3vL1 PHE 105 HE2 -0.19 -0.02 -0.04 -0.04 7.38 7.09 3h3vL1 PHE 105 HZ -0.16 -0.01 -0.03 -0.04 7.32 7.08 3h3vL1 GLU 106 H 0.16 0.42 0.12 -0.55 8.60 8.76 3h3vL1 GLU 106 HA 0.12 0.04 0.54 -0.75 4.29 4.24 3h3vL1 GLU 106 HB2 0.09 0.06 0.23 -0.04 2.09 2.43 3h3vL1 GLU 106 HB3 0.10 -0.06 0.10 -0.04 1.99 2.09 3h3vL1 GLU 106 HG2 0.13 -0.06 0.06 -0.04 2.34 2.43 3h3vL1 GLU 106 HG3 0.16 0.36 0.17 -0.04 2.34 3.00 3h3vL1 THR 107 H 0.04 0.47 -0.15 -0.55 8.28 8.09 3h3vL1 THR 107 HA 0.02 0.03 0.37 -0.75 4.39 4.05 3h3vL1 THR 107 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 3h3vL1 THR 107 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 3h3vL1 GLU 108 H -0.03 0.25 -0.12 -0.55 8.60 8.15 3h3vL1 GLU 108 HA -0.05 0.00 0.26 -0.75 4.29 3.74 3h3vL1 GLU 108 HB2 -0.13 0.09 0.04 -0.04 2.09 2.04 3h3vL1 GLU 108 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.90 3h3vL1 GLU 108 HG2 -0.01 -0.08 0.11 -0.04 2.34 2.32 3h3vL1 GLU 108 HG3 -0.00 0.07 0.10 -0.04 2.34 2.47 3h3vL1 TRP 109 H -0.03 0.22 -0.82 -0.55 7.97 6.79 3h3vL1 TRP 109 HA -0.23 0.04 0.41 -0.75 4.62 4.09 3h3vL1 TRP 109 HB2 -0.62 0.04 0.07 -0.04 3.23 2.68 3h3vL1 TRP 109 HB3 -0.20 0.05 0.13 -0.04 3.23 3.17 3h3vL1 TRP 109 HD1 -0.02 -0.00 -0.12 -0.04 7.22 7.04 3h3vL1 TRP 109 HE1 0.01 -0.04 -0.05 -0.04 10.20 10.08 3h3vL1 TRP 109 HE3 -0.17 0.02 -0.03 -0.04 7.59 7.37 3h3vL1 TRP 109 HZ2 0.02 -0.03 -0.03 -0.04 7.44 7.36 3h3vL1 TRP 109 HZ3 0.04 -0.03 -0.03 -0.04 7.13 7.06 3h3vL1 TRP 109 HH2 0.03 -0.04 -0.04 -0.04 7.19 7.11 3h3vL1 ASN 110 H 0.07 0.53 0.04 -0.55 8.53 8.62 3h3vL1 ASN 110 HA -0.11 -0.02 0.43 -0.75 4.76 4.30 3h3vL1 ASN 110 HB2 -0.01 0.07 0.19 -0.04 2.88 3.08 3h3vL1 ASN 110 HB3 -0.02 -0.09 0.05 -0.04 2.79 2.69 3h3vL1 ASN 110 HD21 0.13 -0.06 0.05 -0.04 7.03 7.11 3h3vL1 ASN 110 HD22 0.11 -0.03 0.08 -0.04 7.74 7.86 3h3vL1 LEU 111 H -0.09 0.31 -0.29 -0.55 8.37 7.76 3h3vL1 LEU 111 HA -0.10 -0.00 0.40 -0.75 4.35 3.89 3h3vL1 LEU 111 HB2 -0.08 0.03 0.21 -0.04 1.64 1.75 3h3vL1 LEU 111 HB3 -0.06 -0.08 0.09 -0.04 1.64 1.56 3h3vL1 LEU 111 HG -0.05 0.22 -0.10 -0.04 1.64 1.67 3h3vL1 LEU 111 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 3h3vL1 LEU 111 HD23 -0.03 -0.06 -0.05 -0.04 0.89 0.71 3h3vL1 GLN 112 H -0.28 0.74 -0.32 -0.55 8.47 8.06 3h3vL1 GLN 112 HA -0.21 0.05 0.90 -0.75 4.36 4.35 3h3vL1 GLN 112 HB2 -0.77 0.43 0.06 -0.04 2.15 1.83 3h3vL1 GLN 112 HB3 -0.52 -0.12 -0.05 -0.04 2.02 1.30 3h3vL1 GLN 112 HG2 -0.24 0.40 -0.24 -0.04 2.40 2.27 3h3vL1 GLN 112 HG3 -0.29 -0.15 -0.02 -0.04 2.39 1.89 3h3vL1 GLN 112 HE21 -0.08 -0.16 0.09 -0.04 6.97 6.78 3h3vL1 GLN 112 HE22 -0.10 0.10 0.05 -0.04 7.69 7.70 3h3vL1 THR 113 H -0.17 0.20 0.18 -0.55 8.28 7.94 3h3vL1 THR 113 HA -0.16 0.19 0.93 -0.75 4.39 4.60 3h3vL1 THR 113 HB -0.08 -0.02 -0.00 -0.04 4.32 4.17 3h3vL1 THR 113 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.14 3h3vL1 LEU 114 H -0.10 0.17 0.06 -0.55 8.37 7.96 3h3vL1 LEU 114 HA -0.04 0.03 0.14 -0.75 4.35 3.73 3h3vL1 LEU 114 HB2 -0.07 0.63 0.90 -0.04 1.64 3.06 3h3vL1 LEU 114 HB3 -0.05 -0.01 0.07 -0.04 1.64 1.61 3h3vL1 LEU 114 HG -0.02 -0.03 0.05 -0.04 1.64 1.60 3h3vL1 LEU 114 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 3h3vL1 LEU 114 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.87