============================================================================= 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 3 1.000 -69.105 101.470 -0.743 -99.200 -91.000 PHE 5 1.000 -63.212 100.423 -0.605 -99.200 -91.000 TYR 14 0.840 -67.355 103.677 9.295 -99.200 -91.000 PHE 26 1.000 -69.372 110.314 2.304 -99.200 -91.000 TYR 33 0.840 -58.667 109.960 3.268 -99.200 -91.000 TYR 43 0.840 -80.262 103.229 2.022 -99.200 -91.000 HIS 45 0.900 -84.504 99.449 -0.096 -99.200 -91.000 HIS 78 0.900 -80.383 99.767 -40.592 -99.200 -91.000 PHE 84 1.000 -85.001 85.994 -29.554 -99.200 -91.000 PHE 85 1.000 -80.278 88.368 -23.091 -99.200 -91.000 PHE 99 1.000 -83.675 93.223 -21.946 -99.200 -91.000 PHE 100 1.000 -85.027 91.420 -30.088 -99.200 -91.000 HIS 107 0.900 -78.115 99.279 -29.987 -99.200 -91.000 PHE 109 1.000 -82.239 95.390 -31.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3vJ1 THR 2 HA 0.02 -0.02 0.04 -0.75 4.39 3.68 3h3vJ1 THR 2 HB 0.03 -0.05 -0.03 -0.04 4.32 4.22 3h3vJ1 THR 2 HG23 0.12 0.01 -0.14 -0.04 1.22 1.16 3h3vJ1 THR 3 H -0.11 0.13 0.04 -0.55 8.28 7.79 3h3vJ1 THR 3 HA -0.31 -0.07 0.37 -0.75 4.39 3.63 3h3vJ1 THR 3 HB -0.10 0.01 0.05 -0.04 4.32 4.24 3h3vJ1 THR 3 HG23 -0.18 0.00 -0.05 -0.04 1.22 0.95 3h3vJ1 PHE 4 H -0.67 -0.03 0.02 -0.55 8.34 7.10 3h3vJ1 PHE 4 HA -0.23 0.20 0.78 -0.75 4.62 4.61 3h3vJ1 PHE 4 HB2 -0.16 -0.03 0.21 -0.04 3.15 3.12 3h3vJ1 PHE 4 HB3 -0.11 0.08 0.08 -0.04 3.06 3.07 3h3vJ1 PHE 4 HD2 -0.01 0.06 -0.40 -0.04 7.28 6.89 3h3vJ1 PHE 4 HE2 0.29 -0.01 -0.07 -0.04 7.38 7.55 3h3vJ1 PHE 4 HZ 0.10 -0.02 -0.03 -0.04 7.32 7.33 3h3vJ1 ARG 5 H 0.03 0.14 0.19 -0.55 8.46 8.26 3h3vJ1 ARG 5 HA -0.14 0.25 1.06 -0.75 4.34 4.75 3h3vJ1 ARG 5 HB2 -0.04 -0.04 -0.01 -0.04 1.90 1.77 3h3vJ1 ARG 5 HB3 -0.02 0.13 0.07 -0.04 1.80 1.94 3h3vJ1 ARG 5 HG2 -0.12 -0.02 -0.02 -0.04 1.67 1.47 3h3vJ1 ARG 5 HG3 -0.11 0.09 -0.46 -0.04 1.67 1.16 3h3vJ1 ARG 5 HD2 -0.04 0.04 -0.06 -0.04 3.22 3.11 3h3vJ1 ARG 5 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 3h3vJ1 PHE 6 H -0.06 0.22 0.18 -0.55 8.34 8.12 3h3vJ1 PHE 6 HA -0.03 0.26 0.68 -0.75 4.62 4.78 3h3vJ1 PHE 6 HB2 -0.02 -0.10 -0.09 -0.04 3.15 2.89 3h3vJ1 PHE 6 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 3h3vJ1 PHE 6 HD2 0.04 0.05 -0.41 -0.04 7.28 6.92 3h3vJ1 PHE 6 HE2 0.30 -0.03 -0.11 -0.04 7.38 7.50 3h3vJ1 PHE 6 HZ 0.16 -0.03 -0.07 -0.04 7.32 7.34 3h3vJ1 CYS 7 H -0.02 0.12 -0.02 -0.55 8.50 8.03 3h3vJ1 CYS 7 HA -0.59 0.14 0.69 -0.75 4.58 4.07 3h3vJ1 CYS 7 HB2 -1.60 -0.06 -0.04 -0.04 2.97 1.23 3h3vJ1 CYS 7 HB3 -0.31 0.04 -0.17 -0.04 2.97 2.48 3h3vJ1 ARG 8 H -0.39 0.10 0.06 -0.55 8.46 7.68 3h3vJ1 ARG 8 HA -0.03 0.10 0.26 -0.75 4.34 3.92 3h3vJ1 ARG 8 HB2 0.05 -0.06 0.10 -0.04 1.90 1.95 3h3vJ1 ARG 8 HB3 0.03 0.06 0.11 -0.04 1.80 1.96 3h3vJ1 ARG 8 HG2 0.11 0.07 0.07 -0.04 1.67 1.88 3h3vJ1 ARG 8 HG3 0.05 -0.10 0.06 -0.04 1.67 1.64 3h3vJ1 ARG 8 HD2 0.13 0.03 0.02 -0.04 3.22 3.35 3h3vJ1 ARG 8 HD3 0.29 0.04 0.01 -0.04 3.22 3.53 3h3vJ1 ASP 9 H 0.02 0.15 0.08 -0.55 8.40 8.10 3h3vJ1 ASP 9 HA 0.03 0.04 0.35 -0.75 4.63 4.30 3h3vJ1 ASP 9 HB2 0.02 0.28 0.35 -0.04 2.71 3.32 3h3vJ1 ASP 9 HB3 0.04 0.00 0.14 -0.04 2.70 2.84 3h3vJ1 CYS 10 H -0.01 0.18 0.10 -0.55 8.50 8.22 3h3vJ1 CYS 10 HA -0.01 0.16 0.75 -0.75 4.58 4.72 3h3vJ1 CYS 10 HB2 -0.01 0.05 0.04 -0.04 2.97 3.00 3h3vJ1 CYS 10 HB3 -0.00 0.01 0.01 -0.04 2.97 2.95 3h3vJ1 ASN 11 H -0.01 0.20 -0.16 -0.55 8.53 8.01 3h3vJ1 ASN 11 HA 0.01 0.24 0.29 -0.75 4.76 4.54 3h3vJ1 ASN 11 HB2 0.03 -0.02 0.05 -0.04 2.88 2.90 3h3vJ1 ASN 11 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 3h3vJ1 ASN 11 HD21 0.12 -0.01 -0.03 -0.04 7.03 7.07 3h3vJ1 ASN 11 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 3h3vJ1 ASN 12 H -0.04 0.08 0.35 -0.55 8.53 8.37 3h3vJ1 ASN 12 HA -0.18 0.20 0.94 -0.75 4.76 4.97 3h3vJ1 ASN 12 HB2 -0.01 -0.00 0.26 -0.04 2.88 3.08 3h3vJ1 ASN 12 HB3 -0.01 -0.30 0.33 -0.04 2.79 2.77 3h3vJ1 ASN 12 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 3h3vJ1 ASN 12 HD22 -0.01 -0.09 0.03 -0.04 7.74 7.64 3h3vJ1 MET 13 H 0.01 0.07 0.23 -0.55 8.47 8.23 3h3vJ1 MET 13 HA -0.06 0.27 0.88 -0.75 4.52 4.86 3h3vJ1 MET 13 HB2 -0.21 0.01 0.05 -0.04 2.15 1.96 3h3vJ1 MET 13 HB3 -0.04 -0.06 0.08 -0.04 2.03 1.96 3h3vJ1 MET 13 HG2 -0.51 -0.01 -0.02 -0.04 2.63 2.05 3h3vJ1 MET 13 HG3 -0.45 0.03 -0.08 -0.04 2.56 2.01 3h3vJ1 MET 13 HE3 -0.40 -0.04 0.22 -0.04 2.10 1.84 3h3vJ1 LEU 14 H -0.09 0.25 0.23 -0.55 8.37 8.21 3h3vJ1 LEU 14 HA 0.27 0.70 1.23 -0.75 4.35 5.79 3h3vJ1 LEU 14 HB2 0.02 -0.02 0.15 -0.04 1.64 1.74 3h3vJ1 LEU 14 HB3 0.24 -0.16 -0.03 -0.04 1.64 1.65 3h3vJ1 LEU 14 HG 0.13 0.26 -0.64 -0.04 1.64 1.35 3h3vJ1 LEU 14 HD13 0.10 -0.01 -0.43 -0.04 0.93 0.55 3h3vJ1 LEU 14 HD23 0.09 0.04 -0.44 -0.04 0.89 0.54 3h3vJ1 TYR 15 H 0.60 0.29 0.08 -0.55 8.29 8.71 3h3vJ1 TYR 15 HA 0.11 0.19 0.75 -0.75 4.56 4.85 3h3vJ1 TYR 15 HB2 0.04 -0.03 -0.02 -0.04 3.06 3.01 3h3vJ1 TYR 15 HB3 0.03 0.09 -0.02 -0.04 2.98 3.04 3h3vJ1 TYR 15 HD2 0.01 0.04 -0.06 -0.04 7.15 7.10 3h3vJ1 TYR 15 HE2 -0.03 -0.01 -0.06 -0.04 6.85 6.71 3h3vJ1 PRO 16 HA -0.15 0.15 0.67 -0.51 4.44 4.60 3h3vJ1 PRO 16 HB2 -0.23 0.04 -0.02 -0.04 2.28 2.03 3h3vJ1 PRO 16 HB3 -0.75 0.01 0.03 -0.04 2.02 1.27 3h3vJ1 PRO 16 HG2 0.05 0.00 0.12 -0.04 2.03 2.16 3h3vJ1 PRO 16 HG3 0.16 0.04 0.08 -0.04 2.03 2.27 3h3vJ1 PRO 16 HD2 0.15 0.06 0.28 -0.04 3.68 4.13 3h3vJ1 PRO 16 HD3 0.47 0.23 0.20 -0.04 3.65 4.51 3h3vJ1 ARG 17 H -0.14 0.96 0.46 -0.55 8.46 9.19 3h3vJ1 ARG 17 HA -0.02 0.14 0.79 -0.75 4.34 4.49 3h3vJ1 ARG 17 HB2 -0.02 0.06 0.01 -0.04 1.90 1.92 3h3vJ1 ARG 17 HB3 -0.02 -0.12 0.13 -0.04 1.80 1.74 3h3vJ1 ARG 17 HG2 0.03 0.08 -0.29 -0.04 1.67 1.44 3h3vJ1 ARG 17 HG3 0.01 -0.01 -0.07 -0.04 1.67 1.56 3h3vJ1 ARG 17 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.16 3h3vJ1 ARG 17 HD3 0.00 0.06 0.10 -0.04 3.22 3.33 3h3vJ1 GLU 18 H -0.03 0.20 0.18 -0.55 8.60 8.40 3h3vJ1 GLU 18 HA -0.06 0.26 1.21 -0.75 4.29 4.95 3h3vJ1 GLU 18 HB2 -0.04 0.07 -0.17 -0.04 2.09 1.91 3h3vJ1 GLU 18 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 3h3vJ1 GLU 18 HG2 -0.02 -0.12 -0.49 -0.04 2.34 1.67 3h3vJ1 GLU 18 HG3 -0.03 0.09 -0.05 -0.04 2.34 2.31 3h3vJ1 ASP 19 H -0.03 0.71 0.22 -0.55 8.40 8.74 3h3vJ1 ASP 19 HA -0.02 0.12 0.61 -0.75 4.63 4.60 3h3vJ1 ASP 19 HB2 -0.02 0.09 -0.04 -0.04 2.71 2.70 3h3vJ1 ASP 19 HB3 -0.02 -0.14 0.13 -0.04 2.70 2.63 3h3vJ1 LYS 20 H -0.01 0.42 0.09 -0.55 8.42 8.36 3h3vJ1 LYS 20 HA -0.01 0.08 0.35 -0.75 4.32 3.99 3h3vJ1 LYS 20 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.93 3h3vJ1 LYS 20 HB3 -0.01 0.05 0.00 -0.04 1.79 1.80 3h3vJ1 LYS 20 HG2 -0.01 -0.00 0.02 -0.04 1.46 1.43 3h3vJ1 LYS 20 HG3 -0.01 0.10 0.08 -0.04 1.46 1.58 3h3vJ1 LYS 20 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 3h3vJ1 LYS 20 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 3h3vJ1 LYS 20 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 3h3vJ1 LYS 20 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 3h3vJ1 GLU 21 H -0.01 0.07 -0.12 -0.55 8.60 7.99 3h3vJ1 GLU 21 HA -0.00 0.16 0.49 -0.75 4.29 4.18 3h3vJ1 GLU 21 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 3h3vJ1 GLU 21 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.92 3h3vJ1 GLU 21 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 3h3vJ1 GLU 21 HG3 -0.00 0.02 0.08 -0.04 2.34 2.40 3h3vJ1 ASN 22 H -0.01 0.06 -0.37 -0.55 8.53 7.66 3h3vJ1 ASN 22 HA -0.00 0.28 0.96 -0.75 4.76 5.25 3h3vJ1 ASN 22 HB2 -0.01 -0.11 -0.04 -0.04 2.88 2.68 3h3vJ1 ASN 22 HB3 -0.00 0.03 0.03 -0.04 2.79 2.80 3h3vJ1 ASN 22 HD21 -0.00 0.02 -0.09 -0.04 7.03 6.92 3h3vJ1 ASN 22 HD22 -0.01 -0.08 -0.14 -0.04 7.74 7.47 3h3vJ1 ASN 23 H -0.01 0.27 -0.10 -0.55 8.53 8.15 3h3vJ1 ASN 23 HA -0.01 0.01 0.36 -0.75 4.76 4.36 3h3vJ1 ASN 23 HB2 -0.00 0.12 -0.08 -0.04 2.88 2.87 3h3vJ1 ASN 23 HB3 -0.00 -0.05 0.13 -0.04 2.79 2.83 3h3vJ1 ASN 23 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 3h3vJ1 ASN 23 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 3h3vJ1 ARG 24 H -0.02 0.16 0.15 -0.55 8.46 8.20 3h3vJ1 ARG 24 HA -0.01 0.15 0.55 -0.75 4.34 4.27 3h3vJ1 ARG 24 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.92 3h3vJ1 ARG 24 HB3 -0.00 0.24 -0.07 -0.04 1.80 1.92 3h3vJ1 ARG 24 HG2 -0.01 -0.02 -0.33 -0.04 1.67 1.27 3h3vJ1 ARG 24 HG3 -0.02 -0.11 -0.26 -0.04 1.67 1.24 3h3vJ1 ARG 24 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 3h3vJ1 ARG 24 HD3 -0.00 0.08 -0.07 -0.04 3.22 3.19 3h3vJ1 LEU 25 H -0.03 0.18 0.18 -0.55 8.37 8.16 3h3vJ1 LEU 25 HA -0.11 0.23 1.03 -0.75 4.35 4.75 3h3vJ1 LEU 25 HB2 -0.08 0.01 0.03 -0.04 1.64 1.57 3h3vJ1 LEU 25 HB3 -0.07 -0.05 0.13 -0.04 1.64 1.61 3h3vJ1 LEU 25 HG -0.66 -0.04 -0.22 -0.04 1.64 0.68 3h3vJ1 LEU 25 HD13 -0.25 0.05 0.05 -0.04 0.93 0.74 3h3vJ1 LEU 25 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 3h3vJ1 LEU 26 H -0.18 0.57 0.21 -0.55 8.37 8.42 3h3vJ1 LEU 26 HA -0.04 0.18 0.78 -0.75 4.35 4.52 3h3vJ1 LEU 26 HB2 -0.05 -0.06 -0.10 -0.04 1.64 1.39 3h3vJ1 LEU 26 HB3 -0.01 0.11 -0.13 -0.04 1.64 1.57 3h3vJ1 LEU 26 HG -0.03 -0.05 -0.41 -0.04 1.64 1.11 3h3vJ1 LEU 26 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 3h3vJ1 LEU 26 HD23 0.00 0.01 -0.16 -0.04 0.89 0.70 3h3vJ1 PHE 27 H 0.19 0.49 0.08 -0.55 8.34 8.55 3h3vJ1 PHE 27 HA 0.09 0.11 0.49 -0.75 4.62 4.55 3h3vJ1 PHE 27 HB2 0.12 0.08 -0.02 -0.04 3.15 3.29 3h3vJ1 PHE 27 HB3 0.12 -0.05 -0.10 -0.04 3.06 2.98 3h3vJ1 PHE 27 HD2 0.07 0.10 -0.13 -0.04 7.28 7.28 3h3vJ1 PHE 27 HE2 0.05 -0.06 0.06 -0.04 7.38 7.39 3h3vJ1 PHE 27 HZ 0.06 0.14 0.03 -0.04 7.32 7.51 3h3vJ1 GLU 28 H 0.34 0.12 -0.01 -0.55 8.60 8.51 3h3vJ1 GLU 28 HA 0.31 0.01 0.25 -0.75 4.29 4.11 3h3vJ1 GLU 28 HB2 0.13 0.01 0.21 -0.04 2.09 2.40 3h3vJ1 GLU 28 HB3 0.12 0.11 -0.18 -0.04 1.99 2.00 3h3vJ1 GLU 28 HG2 0.11 0.18 -0.20 -0.04 2.34 2.39 3h3vJ1 GLU 28 HG3 0.13 -0.15 -0.27 -0.04 2.34 2.01 3h3vJ1 CYS 29 H 0.14 0.46 0.12 -0.55 8.50 8.67 3h3vJ1 CYS 29 HA 0.10 0.30 0.95 -0.75 4.58 5.17 3h3vJ1 CYS 29 HB2 0.05 0.13 -0.03 -0.04 2.97 3.08 3h3vJ1 CYS 29 HB3 0.12 -0.10 0.09 -0.04 2.97 3.04 3h3vJ1 ARG 30 H -0.10 0.22 0.11 -0.55 8.46 8.14 3h3vJ1 ARG 30 HA -0.10 0.26 0.76 -0.75 4.34 4.50 3h3vJ1 ARG 30 HB2 -0.37 -0.01 0.10 -0.04 1.90 1.58 3h3vJ1 ARG 30 HB3 -0.22 0.05 0.17 -0.04 1.80 1.76 3h3vJ1 ARG 30 HG2 -0.26 0.09 -0.16 -0.04 1.67 1.31 3h3vJ1 ARG 30 HG3 -0.60 -0.10 -0.23 -0.04 1.67 0.71 3h3vJ1 ARG 30 HD2 -1.44 -0.02 -0.03 -0.04 3.22 1.69 3h3vJ1 ARG 30 HD3 -0.39 0.02 -0.01 -0.04 3.22 2.80 3h3vJ1 THR 31 H -0.02 -0.17 -0.29 -0.55 8.28 7.25 3h3vJ1 THR 31 HA -0.03 0.24 0.88 -0.75 4.39 4.73 3h3vJ1 THR 31 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 3h3vJ1 THR 31 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 3h3vJ1 CYS 32 H 0.02 -0.14 -0.02 -0.55 8.50 7.82 3h3vJ1 CYS 32 HA 0.02 0.27 0.85 -0.75 4.58 4.97 3h3vJ1 CYS 32 HB2 0.06 0.07 0.15 -0.04 2.97 3.21 3h3vJ1 CYS 32 HB3 0.04 0.07 0.07 -0.04 2.97 3.10 3h3vJ1 SER 33 H 0.10 -0.45 0.29 -0.55 8.46 7.84 3h3vJ1 SER 33 HA 0.04 0.18 0.42 -0.75 4.49 4.37 3h3vJ1 SER 33 HB2 0.03 -0.08 -0.15 -0.04 3.95 3.71 3h3vJ1 SER 33 HB3 0.02 -0.00 0.12 -0.04 3.93 4.03 3h3vJ1 TYR 34 H 0.19 -0.42 0.24 -0.55 8.29 7.75 3h3vJ1 TYR 34 HA 0.03 0.07 0.38 -0.75 4.56 4.29 3h3vJ1 TYR 34 HB2 0.04 -0.02 0.14 -0.04 3.06 3.17 3h3vJ1 TYR 34 HB3 0.05 -0.07 0.03 -0.04 2.98 2.95 3h3vJ1 TYR 34 HD2 0.06 -0.04 -0.24 -0.04 7.15 6.89 3h3vJ1 TYR 34 HE2 0.06 -0.01 -0.15 -0.04 6.85 6.72 3h3vJ1 VAL 35 H -0.83 0.32 0.29 -0.55 8.24 7.47 3h3vJ1 VAL 35 HA 0.16 0.22 0.60 -0.75 4.13 4.35 3h3vJ1 VAL 35 HB -0.09 -0.09 -0.05 -0.04 2.12 1.86 3h3vJ1 VAL 35 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 3h3vJ1 VAL 35 HG23 0.01 0.04 -0.17 -0.04 0.95 0.79 3h3vJ1 GLU 36 H 0.09 0.36 0.08 -0.55 8.60 8.58 3h3vJ1 GLU 36 HA -0.02 -0.04 0.41 -0.75 4.29 3.89 3h3vJ1 GLU 36 HB2 0.13 0.04 0.06 -0.04 2.09 2.27 3h3vJ1 GLU 36 HB3 0.08 0.16 0.12 -0.04 1.99 2.31 3h3vJ1 GLU 36 HG2 0.44 -0.10 -0.37 -0.04 2.34 2.27 3h3vJ1 GLU 36 HG3 0.29 0.06 -0.01 -0.04 2.34 2.63 3h3vJ1 GLU 37 H 0.03 0.07 0.11 -0.55 8.60 8.26 3h3vJ1 GLU 37 HA 0.04 0.07 0.44 -0.75 4.29 4.08 3h3vJ1 GLU 37 HB2 0.03 0.01 0.15 -0.04 2.09 2.24 3h3vJ1 GLU 37 HB3 0.02 -0.05 0.14 -0.04 1.99 2.06 3h3vJ1 GLU 37 HG2 0.06 -0.11 -0.08 -0.04 2.34 2.17 3h3vJ1 GLU 37 HG3 0.06 0.25 -0.31 -0.04 2.34 2.30 3h3vJ1 ALA 38 H 0.05 0.19 0.31 -0.55 8.40 8.40 3h3vJ1 ALA 38 HA 0.32 0.02 0.45 -0.75 4.34 4.37 3h3vJ1 ALA 38 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 3h3vJ1 GLY 39 H 0.31 0.18 0.23 -0.55 8.43 8.60 3h3vJ1 GLY 39 HA2 0.08 0.11 0.64 -0.51 4.01 4.34 3h3vJ1 GLY 39 HA3 0.07 0.05 0.35 -0.51 4.01 3.97 3h3vJ1 SER 40 H 0.18 0.15 -0.02 -0.55 8.46 8.22 3h3vJ1 SER 40 HA 0.07 0.09 0.35 -0.75 4.49 4.24 3h3vJ1 SER 40 HB2 0.05 0.21 0.09 -0.04 3.95 4.25 3h3vJ1 SER 40 HB3 0.08 0.07 -0.11 -0.04 3.93 3.93 3h3vJ1 PRO 41 HA 0.06 0.08 0.49 -0.51 4.44 4.56 3h3vJ1 PRO 41 HB2 0.03 0.02 0.05 -0.04 2.28 2.35 3h3vJ1 PRO 41 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3h3vJ1 PRO 41 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 3h3vJ1 PRO 41 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 3h3vJ1 PRO 41 HD2 0.05 0.13 0.21 -0.04 3.68 4.02 3h3vJ1 PRO 41 HD3 0.04 0.15 0.12 -0.04 3.65 3.91 3h3vJ1 LEU 42 H 0.08 0.04 -0.42 -0.55 8.37 7.52 3h3vJ1 LEU 42 HA 0.07 0.03 0.55 -0.75 4.35 4.26 3h3vJ1 LEU 42 HB2 0.05 -0.02 -0.01 -0.04 1.64 1.61 3h3vJ1 LEU 42 HB3 0.06 0.03 -0.01 -0.04 1.64 1.68 3h3vJ1 LEU 42 HG 0.08 0.09 -0.49 -0.04 1.64 1.27 3h3vJ1 LEU 42 HD13 0.04 -0.08 -0.14 -0.04 0.93 0.71 3h3vJ1 LEU 42 HD23 0.03 0.00 -0.11 -0.04 0.89 0.76 3h3vJ1 VAL 43 H 0.11 0.01 0.15 -0.55 8.24 7.96 3h3vJ1 VAL 43 HA 0.24 0.29 1.01 -0.75 4.13 4.92 3h3vJ1 VAL 43 HB 0.16 -0.07 0.13 -0.04 2.12 2.29 3h3vJ1 VAL 43 HG13 0.21 0.00 -0.04 -0.04 0.97 1.10 3h3vJ1 VAL 43 HG23 0.12 0.03 -0.13 -0.04 0.95 0.94 3h3vJ1 TYR 44 H 0.18 0.09 0.17 -0.55 8.29 8.18 3h3vJ1 TYR 44 HA 0.07 0.21 0.88 -0.75 4.56 4.98 3h3vJ1 TYR 44 HB2 0.05 0.10 -0.10 -0.04 3.06 3.07 3h3vJ1 TYR 44 HB3 0.05 -0.05 0.03 -0.04 2.98 2.96 3h3vJ1 TYR 44 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 3h3vJ1 TYR 44 HE2 0.02 0.04 -0.09 -0.04 6.85 6.78 3h3vJ1 ARG 45 H 0.06 0.34 0.13 -0.55 8.46 8.43 3h3vJ1 ARG 45 HA -0.30 0.09 0.85 -0.75 4.34 4.24 3h3vJ1 ARG 45 HB2 -0.05 0.03 -0.09 -0.04 1.90 1.76 3h3vJ1 ARG 45 HB3 -0.02 0.07 0.04 -0.04 1.80 1.85 3h3vJ1 ARG 45 HG2 -0.06 0.03 -0.35 -0.04 1.67 1.25 3h3vJ1 ARG 45 HG3 -0.09 -0.10 0.02 -0.04 1.67 1.46 3h3vJ1 ARG 45 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.13 3h3vJ1 ARG 45 HD3 -0.02 0.06 -0.08 -0.04 3.22 3.14 3h3vJ1 HIS 46 H -0.25 0.05 0.11 -0.55 8.41 7.78 3h3vJ1 HIS 46 HA -0.08 0.23 0.81 -0.75 4.63 4.84 3h3vJ1 HIS 46 HB2 -0.27 0.02 -0.02 -0.04 3.26 2.96 3h3vJ1 HIS 46 HB3 -0.14 -0.10 0.07 -0.04 3.20 2.98 3h3vJ1 HIS 46 HD2 0.01 -0.05 -0.11 -0.04 6.97 6.79 3h3vJ1 HIS 46 HE1 0.06 0.01 -0.01 -0.04 7.75 7.76 3h3vJ1 GLU 47 H -0.10 -0.03 0.05 -0.55 8.60 7.97 3h3vJ1 GLU 47 HA -0.11 -0.09 0.34 -0.75 4.29 3.68 3h3vJ1 GLU 47 HB2 -0.07 0.05 -0.58 -0.04 2.09 1.45 3h3vJ1 GLU 47 HB3 -0.10 0.05 -0.01 -0.04 1.99 1.89 3h3vJ1 GLU 47 HG2 -0.05 0.01 -0.14 -0.04 2.34 2.11 3h3vJ1 GLU 47 HG3 -0.05 -0.02 -0.07 -0.04 2.34 2.16 3h3vJ1 LEU 48 H -0.12 0.01 0.06 -0.55 8.37 7.77 3h3vJ1 LEU 48 HA -0.21 0.26 0.77 -0.75 4.35 4.41 3h3vJ1 LEU 48 HB2 -0.06 -0.08 0.15 -0.04 1.64 1.61 3h3vJ1 LEU 48 HB3 -0.05 0.05 0.01 -0.04 1.64 1.60 3h3vJ1 LEU 48 HG -0.18 -0.09 -0.19 -0.04 1.64 1.14 3h3vJ1 LEU 48 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 3h3vJ1 LEU 48 HD23 -0.03 0.04 -0.03 -0.04 0.89 0.83 3h3vJ1 ILE 49 H -0.05 0.05 0.06 -0.55 8.25 7.76 3h3vJ1 ILE 49 HA -0.03 0.13 0.50 -0.75 4.18 4.03 3h3vJ1 ILE 49 HB -0.02 -0.04 0.19 -0.04 1.89 1.98 3h3vJ1 ILE 49 HG12 -0.01 0.06 0.00 -0.04 1.49 1.50 3h3vJ1 ILE 49 HG13 -0.02 -0.10 0.07 -0.04 1.21 1.11 3h3vJ1 ILE 49 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.86 3h3vJ1 ILE 49 HD13 -0.01 0.01 0.02 -0.04 0.88 0.87 3h3vJ1 THR 50 H -0.04 0.52 0.09 -0.55 8.28 8.30 3h3vJ1 THR 50 HA -0.03 -0.04 0.29 -0.75 4.39 3.85 3h3vJ1 THR 50 HB -0.03 0.01 0.06 -0.04 4.32 4.32 3h3vJ1 THR 50 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.12 3h3vJ1 ASN 51 H -0.01 0.06 0.19 -0.55 8.53 8.23 3h3vJ1 ASN 51 HA 0.02 0.20 0.75 -0.75 4.76 4.97 3h3vJ1 ASN 51 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 3h3vJ1 ASN 51 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 3h3vJ1 ASN 51 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 3h3vJ1 ASN 51 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 3h3vJ1 ILE 52 H -0.01 0.01 0.08 -0.55 8.25 7.78 3h3vJ1 ILE 52 HA 0.00 0.06 0.79 -0.75 4.18 4.28 3h3vJ1 ILE 52 HB -0.01 0.04 0.05 -0.04 1.89 1.93 3h3vJ1 ILE 52 HG12 -0.01 0.03 -0.19 -0.04 1.49 1.27 3h3vJ1 ILE 52 HG13 -0.01 -0.03 -0.20 -0.04 1.21 0.93 3h3vJ1 ILE 52 HG23 -0.01 -0.01 0.09 -0.04 0.93 0.96 3h3vJ1 ILE 52 HD13 -0.01 0.02 -0.03 -0.04 0.88 0.82 3h3vJ1 GLY 53 H -0.00 0.10 0.22 -0.55 8.43 8.20 3h3vJ1 GLY 53 HA2 -0.04 0.01 0.31 -0.51 4.01 3.78 3h3vJ1 GLY 53 HA3 -0.04 0.28 0.76 -0.51 4.01 4.50 3h3vJ1 GLU 54 H 0.00 0.17 0.05 -0.55 8.60 8.27 3h3vJ1 GLU 54 HA -0.07 -0.04 0.30 -0.75 4.29 3.73 3h3vJ1 GLU 54 HB2 0.13 -0.03 0.07 -0.04 2.09 2.22 3h3vJ1 GLU 54 HB3 0.32 0.04 0.02 -0.04 1.99 2.33 3h3vJ1 GLU 54 HG2 0.10 -0.05 0.03 -0.04 2.34 2.37 3h3vJ1 GLU 54 HG3 0.06 0.45 0.12 -0.04 2.34 2.92 3h3vJ1 THR 55 H -0.05 -0.11 -0.51 -0.55 8.28 7.06 3h3vJ1 THR 55 HA -0.31 0.21 0.41 -0.75 4.39 3.95 3h3vJ1 THR 55 HB 0.09 -0.05 -0.08 -0.04 4.32 4.25 3h3vJ1 THR 55 HG23 0.16 0.02 -0.03 -0.04 1.22 1.33 3h3vJ1 ALA 56 H -0.10 0.21 -0.07 -0.55 8.40 7.89 3h3vJ1 ALA 56 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3h3vJ1 ALA 56 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 3h3vJ1 GLY 57 H -0.02 0.02 0.11 -0.55 8.43 7.99 3h3vJ1 GLY 57 HA2 -0.01 -0.11 0.40 -0.51 4.01 3.78 3h3vJ1 GLY 57 HA3 -0.04 0.09 0.42 -0.51 4.01 3.98 3h3vJ1 VAL 58 H 0.02 0.03 -0.02 -0.55 8.24 7.72 3h3vJ1 VAL 58 HA 0.05 0.14 0.57 -0.75 4.13 4.14 3h3vJ1 VAL 58 HB 0.06 -0.07 0.07 -0.04 2.12 2.14 3h3vJ1 VAL 58 HG13 0.10 0.01 0.03 -0.04 0.97 1.07 3h3vJ1 VAL 58 HG23 0.09 0.01 -0.38 -0.04 0.95 0.63 3h3vJ1 VAL 59 H 0.02 0.11 0.07 -0.55 8.24 7.89 3h3vJ1 VAL 59 HA 0.02 0.12 0.42 -0.75 4.13 3.93 3h3vJ1 VAL 59 HB 0.02 -0.13 0.01 -0.04 2.12 1.97 3h3vJ1 VAL 59 HG13 0.01 0.00 0.10 -0.04 0.97 1.04 3h3vJ1 VAL 59 HG23 0.01 0.03 0.07 -0.04 0.95 1.02 3h3vJ1 GLN 60 H 0.02 0.17 0.16 -0.55 8.47 8.28 3h3vJ1 GLN 60 HA 0.03 0.21 0.49 -0.75 4.36 4.34 3h3vJ1 GLN 60 HB2 0.02 0.02 0.16 -0.04 2.15 2.32 3h3vJ1 GLN 60 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 3h3vJ1 GLN 60 HG2 0.02 -0.00 0.09 -0.04 2.40 2.47 3h3vJ1 GLN 60 HG3 0.02 -0.00 0.21 -0.04 2.39 2.58 3h3vJ1 GLN 60 HE21 0.04 0.00 0.02 -0.04 6.97 6.99 3h3vJ1 GLN 60 HE22 0.03 0.00 0.08 -0.04 7.69 7.76 3h3vJ1 ASP 61 H 0.03 0.05 -1.30 -0.55 8.40 6.63 3h3vJ1 ASP 61 HA 0.02 0.21 0.77 -0.75 4.63 4.88 3h3vJ1 ASP 61 HB2 0.02 0.01 -0.07 -0.04 2.71 2.63 3h3vJ1 ASP 61 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3h3vJ1 ILE 62 H 0.04 0.52 -0.04 -0.55 8.25 8.22 3h3vJ1 ILE 62 HA 0.05 0.02 0.35 -0.75 4.18 3.85 3h3vJ1 ILE 62 HB 0.08 -0.06 0.09 -0.04 1.89 1.95 3h3vJ1 ILE 62 HG12 0.06 0.05 0.08 -0.04 1.49 1.64 3h3vJ1 ILE 62 HG13 0.14 -0.02 0.10 -0.04 1.21 1.39 3h3vJ1 ILE 62 HG23 0.05 0.07 -0.06 -0.04 0.93 0.95 3h3vJ1 ILE 62 HD13 0.12 0.02 0.01 -0.04 0.88 0.99 3h3vJ1 GLY 63 H 0.03 -0.08 -1.05 -0.55 8.43 6.79 3h3vJ1 GLY 63 HA2 0.03 0.23 0.71 -0.51 4.01 4.48 3h3vJ1 GLY 63 HA3 0.03 -0.01 0.17 -0.51 4.01 3.70 3h3vJ1 SER 64 H 0.03 0.41 -0.03 -0.55 8.46 8.32 3h3vJ1 SER 64 HA 0.02 0.12 0.59 -0.75 4.49 4.47 3h3vJ1 SER 64 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 3h3vJ1 SER 64 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 3h3vJ1 ASP 65 H 0.03 0.18 -0.09 -0.55 8.40 7.97 3h3vJ1 ASP 65 HA 0.02 -0.00 0.38 -0.75 4.63 4.27 3h3vJ1 ASP 65 HB2 0.02 -0.04 0.05 -0.04 2.71 2.71 3h3vJ1 ASP 65 HB3 0.03 0.12 0.02 -0.04 2.70 2.84 3h3vJ1 PRO 66 HA 0.02 0.20 0.53 -0.51 4.44 4.68 3h3vJ1 PRO 66 HB2 0.01 0.00 0.01 -0.04 2.28 2.27 3h3vJ1 PRO 66 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 3h3vJ1 PRO 66 HG2 0.01 -0.07 0.13 -0.04 2.03 2.06 3h3vJ1 PRO 66 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 3h3vJ1 PRO 66 HD2 0.01 -0.01 0.23 -0.04 3.68 3.87 3h3vJ1 PRO 66 HD3 0.01 0.23 0.24 -0.04 3.65 4.08 3h3vJ1 THR 67 H 0.01 0.04 -0.06 -0.55 8.28 7.72 3h3vJ1 THR 67 HA 0.00 0.04 0.28 -0.75 4.39 3.96 3h3vJ1 THR 67 HB -0.01 0.00 0.05 -0.04 4.32 4.32 3h3vJ1 THR 67 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.21 3h3vJ1 LEU 68 H 0.02 0.10 -0.59 -0.55 8.37 7.36 3h3vJ1 LEU 68 HA -0.01 0.10 0.67 -0.75 4.35 4.35 3h3vJ1 LEU 68 HB2 0.04 0.08 0.00 -0.04 1.64 1.72 3h3vJ1 LEU 68 HB3 0.03 0.12 0.02 -0.04 1.64 1.78 3h3vJ1 LEU 68 HG 0.03 -0.15 -0.15 -0.04 1.64 1.33 3h3vJ1 LEU 68 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 3h3vJ1 LEU 68 HD23 0.12 0.01 0.02 -0.04 0.89 1.00 3h3vJ1 PRO 69 HA 0.10 0.09 0.60 -0.51 4.44 4.71 3h3vJ1 PRO 69 HB2 0.31 -0.01 0.01 -0.04 2.28 2.55 3h3vJ1 PRO 69 HB3 -0.03 0.02 0.10 -0.04 2.02 2.07 3h3vJ1 PRO 69 HG2 -0.57 -0.08 0.05 -0.04 2.03 1.39 3h3vJ1 PRO 69 HG3 -0.63 -0.02 0.03 -0.04 2.03 1.37 3h3vJ1 PRO 69 HD2 -0.09 0.25 0.32 -0.04 3.68 4.12 3h3vJ1 PRO 69 HD3 -0.11 0.15 0.26 -0.04 3.65 3.91 3h3vJ1 ARG 70 H 0.18 0.13 0.22 -0.55 8.46 8.44 3h3vJ1 ARG 70 HA 0.10 0.36 1.16 -0.75 4.34 5.20 3h3vJ1 ARG 70 HB2 0.06 -0.08 0.09 -0.04 1.90 1.93 3h3vJ1 ARG 70 HB3 0.04 0.03 0.08 -0.04 1.80 1.90 3h3vJ1 ARG 70 HG2 0.07 0.00 -0.09 -0.04 1.67 1.61 3h3vJ1 ARG 70 HG3 0.04 -0.04 -0.02 -0.04 1.67 1.61 3h3vJ1 ARG 70 HD2 0.04 -0.10 -0.12 -0.04 3.22 3.00 3h3vJ1 ARG 70 HD3 0.07 0.10 -0.24 -0.04 3.22 3.10 3h3vJ1 SER 71 H -0.09 0.68 0.37 -0.55 8.46 8.87 3h3vJ1 SER 71 HA -0.12 0.16 0.88 -0.75 4.49 4.67 3h3vJ1 SER 71 HB2 -0.14 -0.16 0.09 -0.04 3.95 3.70 3h3vJ1 SER 71 HB3 -0.72 0.03 -0.08 -0.04 3.93 3.12 3h3vJ1 ASP 72 H -0.05 0.04 0.16 -0.55 8.40 8.01 3h3vJ1 ASP 72 HA -0.01 0.71 1.12 -0.75 4.63 5.70 3h3vJ1 ASP 72 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 3h3vJ1 ASP 72 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.66 3h3vJ1 ARG 73 H -0.06 -0.06 -0.01 -0.55 8.46 7.78 3h3vJ1 ARG 73 HA -0.05 0.04 0.36 -0.75 4.34 3.94 3h3vJ1 ARG 73 HB2 -0.10 -0.01 -0.18 -0.04 1.90 1.56 3h3vJ1 ARG 73 HB3 -0.09 0.07 0.00 -0.04 1.80 1.75 3h3vJ1 ARG 73 HG2 -0.08 0.02 0.02 -0.04 1.67 1.58 3h3vJ1 ARG 73 HG3 -0.13 -0.11 0.04 -0.04 1.67 1.42 3h3vJ1 ARG 73 HD2 -0.62 0.01 -0.11 -0.04 3.22 2.46 3h3vJ1 ARG 73 HD3 -0.18 0.05 -0.04 -0.04 3.22 3.01 3h3vJ1 GLU 74 H -0.04 0.09 0.10 -0.55 8.60 8.20 3h3vJ1 GLU 74 HA -0.00 0.32 0.30 -0.75 4.29 4.15 3h3vJ1 GLU 74 HB2 0.12 -0.15 -0.02 -0.04 2.09 2.00 3h3vJ1 GLU 74 HB3 0.00 0.12 -0.05 -0.04 1.99 2.02 3h3vJ1 GLU 74 HG2 -0.05 -0.07 0.09 -0.04 2.34 2.28 3h3vJ1 GLU 74 HG3 0.02 0.01 -0.01 -0.04 2.34 2.33 3h3vJ1 CYS 75 H -0.08 0.18 -0.07 -0.55 8.50 7.98 3h3vJ1 CYS 75 HA -1.08 0.16 0.29 -0.75 4.58 3.20 3h3vJ1 CYS 75 HB2 -0.27 0.05 0.07 -0.04 2.97 2.78 3h3vJ1 CYS 75 HB3 -0.05 0.11 0.04 -0.04 2.97 3.02 3h3vJ1 PRO 76 HA -0.20 0.15 0.41 -0.51 4.44 4.30 3h3vJ1 PRO 76 HB2 -0.07 -0.01 0.02 -0.04 2.28 2.18 3h3vJ1 PRO 76 HB3 -0.09 0.06 0.15 -0.04 2.02 2.09 3h3vJ1 PRO 76 HG2 -0.05 0.01 0.08 -0.04 2.03 2.02 3h3vJ1 PRO 76 HG3 -0.32 0.11 0.07 -0.04 2.03 1.85 3h3vJ1 PRO 76 HD2 -0.25 0.04 0.12 -0.04 3.68 3.55 3h3vJ1 PRO 76 HD3 -2.07 0.15 0.16 -0.04 3.65 1.85 3h3vJ1 LYS 77 H -0.29 -0.15 -1.05 -0.55 8.42 6.38 3h3vJ1 LYS 77 HA -0.30 0.29 0.89 -0.75 4.32 4.44 3h3vJ1 LYS 77 HB2 -0.24 -0.15 0.10 -0.04 1.87 1.55 3h3vJ1 LYS 77 HB3 -0.22 0.07 0.08 -0.04 1.79 1.69 3h3vJ1 LYS 77 HG2 -0.31 0.20 -0.21 -0.04 1.46 1.09 3h3vJ1 LYS 77 HG3 -0.64 -0.08 -0.29 -0.04 1.46 0.41 3h3vJ1 LYS 77 HD2 -0.38 -0.03 -0.05 -0.04 1.69 1.18 3h3vJ1 LYS 77 HD3 -0.22 0.03 -0.03 -0.04 1.68 1.42 3h3vJ1 LYS 77 HE2 -0.26 0.04 -0.05 -0.04 2.99 2.69 3h3vJ1 LYS 77 HE3 -0.64 -0.03 -0.06 -0.04 2.99 2.23 3h3vJ1 CYS 78 H -0.17 0.13 0.09 -0.55 8.50 8.00 3h3vJ1 CYS 78 HA -0.15 0.16 0.37 -0.75 4.58 4.21 3h3vJ1 CYS 78 HB2 -0.04 0.05 0.24 -0.04 2.97 3.18 3h3vJ1 CYS 78 HB3 -0.07 0.03 0.17 -0.04 2.97 3.06 3h3vJ1 HIS 79 H -0.38 0.23 -1.03 -0.55 8.41 6.69 3h3vJ1 HIS 79 HA -0.09 0.07 0.15 -0.75 4.63 4.01 3h3vJ1 HIS 79 HB2 -0.05 0.06 -0.17 -0.04 3.26 3.06 3h3vJ1 HIS 79 HB3 -0.05 -0.04 0.16 -0.04 3.20 3.22 3h3vJ1 HIS 79 HD2 -0.05 -0.05 -0.06 -0.04 6.97 6.77 3h3vJ1 HIS 79 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.56 3h3vJ1 SER 80 H -0.01 -0.10 -0.71 -0.55 8.46 7.09 3h3vJ1 SER 80 HA 0.02 0.11 0.52 -0.75 4.49 4.39 3h3vJ1 SER 80 HB2 0.03 -0.11 0.09 -0.04 3.95 3.92 3h3vJ1 SER 80 HB3 0.03 -0.07 0.09 -0.04 3.93 3.94 3h3vJ1 ARG 81 H 0.02 0.14 0.18 -0.55 8.46 8.25 3h3vJ1 ARG 81 HA 0.02 0.47 0.34 -0.75 4.34 4.41 3h3vJ1 ARG 81 HB2 0.01 -0.10 0.13 -0.04 1.90 1.89 3h3vJ1 ARG 81 HB3 -0.00 0.07 0.26 -0.04 1.80 2.09 3h3vJ1 ARG 81 HG2 -0.01 0.06 -0.13 -0.04 1.67 1.55 3h3vJ1 ARG 81 HG3 0.00 0.04 0.04 -0.04 1.67 1.72 3h3vJ1 ARG 81 HD2 -0.01 -0.06 0.06 -0.04 3.22 3.16 3h3vJ1 ARG 81 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 3h3vJ1 GLU 82 H 0.04 -0.04 -0.61 -0.55 8.60 7.45 3h3vJ1 GLU 82 HA 0.03 0.34 0.97 -0.75 4.29 4.87 3h3vJ1 GLU 82 HB2 0.03 -0.16 0.16 -0.04 2.09 2.08 3h3vJ1 GLU 82 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 3h3vJ1 GLU 82 HG2 0.02 0.14 -0.02 -0.04 2.34 2.43 3h3vJ1 GLU 82 HG3 0.02 -0.08 -0.15 -0.04 2.34 2.09 3h3vJ1 ASN 83 H 0.03 0.53 0.09 -0.55 8.53 8.63 3h3vJ1 ASN 83 HA 0.07 0.16 0.72 -0.75 4.76 4.96 3h3vJ1 ASN 83 HB2 0.10 -0.06 -0.18 -0.04 2.88 2.69 3h3vJ1 ASN 83 HB3 0.15 -0.05 -0.35 -0.04 2.79 2.50 3h3vJ1 ASN 83 HD21 0.14 0.21 -0.28 -0.04 7.03 7.07 3h3vJ1 ASN 83 HD22 0.09 -0.13 -0.38 -0.04 7.74 7.29 3h3vJ1 VAL 84 H 0.01 0.38 0.04 -0.55 8.24 8.13 3h3vJ1 VAL 84 HA 0.11 0.39 1.04 -0.75 4.13 4.92 3h3vJ1 VAL 84 HB 0.04 -0.02 -0.01 -0.04 2.12 2.08 3h3vJ1 VAL 84 HG13 -0.01 0.04 0.11 -0.04 0.97 1.07 3h3vJ1 VAL 84 HG23 0.02 0.06 -0.11 -0.04 0.95 0.89 3h3vJ1 PHE 85 H 0.80 0.00 0.12 -0.55 8.34 8.71 3h3vJ1 PHE 85 HA -0.74 0.32 1.25 -0.75 4.62 4.70 3h3vJ1 PHE 85 HB2 -0.73 -0.12 0.14 -0.04 3.15 2.40 3h3vJ1 PHE 85 HB3 -0.93 -0.12 -0.17 -0.04 3.06 1.79 3h3vJ1 PHE 85 HD2 -0.34 -0.03 -0.02 -0.04 7.28 6.85 3h3vJ1 PHE 85 HE2 -0.03 -0.07 -0.31 -0.04 7.38 6.93 3h3vJ1 PHE 85 HZ 0.00 0.00 -0.12 -0.04 7.32 7.16 3h3vJ1 PHE 86 H -0.31 0.26 0.34 -0.55 8.34 8.08 3h3vJ1 PHE 86 HA -0.33 0.05 0.42 -0.75 4.62 4.01 3h3vJ1 PHE 86 HB2 -0.19 -0.09 0.24 -0.04 3.15 3.07 3h3vJ1 PHE 86 HB3 -0.17 0.15 0.14 -0.04 3.06 3.14 3h3vJ1 PHE 86 HD2 -0.19 -0.02 -0.31 -0.04 7.28 6.72 3h3vJ1 PHE 86 HE2 -0.23 -0.05 -0.07 -0.04 7.38 6.99 3h3vJ1 PHE 86 HZ -0.08 -0.02 -0.07 -0.04 7.32 7.11 3h3vJ1 GLN 87 H 0.00 0.20 0.18 -0.55 8.47 8.31 3h3vJ1 GLN 87 HA 0.11 0.24 0.90 -0.75 4.36 4.86 3h3vJ1 GLN 87 HB2 -0.07 0.02 0.06 -0.04 2.15 2.12 3h3vJ1 GLN 87 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.08 3h3vJ1 GLN 87 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.25 3h3vJ1 GLN 87 HG3 -0.03 -0.07 -0.27 -0.04 2.39 1.98 3h3vJ1 GLN 87 HE21 -0.04 -0.01 -0.04 -0.04 6.97 6.84 3h3vJ1 GLN 87 HE22 -0.05 -0.01 -0.09 -0.04 7.69 7.50 3h3vJ1 SER 88 H -0.02 0.13 0.19 -0.55 8.46 8.21 3h3vJ1 SER 88 HA -0.49 0.21 0.41 -0.75 4.49 3.87 3h3vJ1 SER 88 HB2 0.03 -0.00 0.18 -0.04 3.95 4.12 3h3vJ1 SER 88 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 3h3vJ1 GLN 89 H -0.25 0.13 0.10 -0.55 8.47 7.90 3h3vJ1 GLN 89 HA -0.22 0.23 0.85 -0.75 4.36 4.46 3h3vJ1 GLN 89 HB2 -0.24 0.11 0.04 -0.04 2.15 2.03 3h3vJ1 GLN 89 HB3 -0.21 -0.06 0.17 -0.04 2.02 1.88 3h3vJ1 GLN 89 HG2 -0.61 0.07 -0.15 -0.04 2.40 1.67 3h3vJ1 GLN 89 HG3 -0.42 0.06 -0.02 -0.04 2.39 1.97 3h3vJ1 GLN 89 HE21 -0.28 -0.05 0.01 -0.04 6.97 6.60 3h3vJ1 GLN 89 HE22 -0.31 0.01 0.01 -0.04 7.69 7.36 3h3vJ1 GLN 90 H -0.11 0.06 -0.16 -0.55 8.47 7.72 3h3vJ1 GLN 90 HA -0.06 0.14 0.64 -0.75 4.36 4.32 3h3vJ1 GLN 90 HB2 -0.05 -0.01 -0.16 -0.04 2.15 1.89 3h3vJ1 GLN 90 HB3 -0.04 -0.04 0.08 -0.04 2.02 1.98 3h3vJ1 GLN 90 HG2 -0.03 -0.03 -0.31 -0.04 2.40 1.99 3h3vJ1 GLN 90 HG3 -0.03 0.05 -0.11 -0.04 2.39 2.26 3h3vJ1 GLN 90 HE21 -0.01 0.32 -0.29 -0.04 6.97 6.96 3h3vJ1 GLN 90 HE22 -0.02 -0.01 -0.34 -0.04 7.69 7.27 3h3vJ1 ARG 91 H -0.05 0.23 -0.01 -0.55 8.46 8.07 3h3vJ1 ARG 91 HA -0.05 0.11 0.29 -0.75 4.34 3.93 3h3vJ1 ARG 91 HB2 -0.04 -0.02 0.19 -0.04 1.90 1.98 3h3vJ1 ARG 91 HB3 -0.04 -0.00 0.04 -0.04 1.80 1.77 3h3vJ1 ARG 91 HG2 -0.06 0.08 0.00 -0.04 1.67 1.65 3h3vJ1 ARG 91 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 3h3vJ1 ARG 91 HD2 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3h3vJ1 ARG 91 HD3 -0.07 0.02 -0.19 -0.04 3.22 2.94 3h3vJ1 ARG 92 H -0.03 0.56 0.32 -0.55 8.46 8.75 3h3vJ1 ARG 92 HA -0.02 0.12 0.83 -0.75 4.34 4.53 3h3vJ1 ARG 92 HB2 -0.02 0.04 -0.22 -0.04 1.90 1.66 3h3vJ1 ARG 92 HB3 -0.01 -0.12 0.01 -0.04 1.80 1.63 3h3vJ1 ARG 92 HG2 -0.01 -0.14 -0.01 -0.04 1.67 1.47 3h3vJ1 ARG 92 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 3h3vJ1 ARG 92 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 3h3vJ1 ARG 92 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 3h3vJ1 LYS 93 H -0.01 0.15 0.11 -0.55 8.42 8.11 3h3vJ1 LYS 93 HA -0.01 0.11 0.35 -0.75 4.32 4.02 3h3vJ1 LYS 93 HB2 -0.00 -0.10 0.14 -0.04 1.87 1.87 3h3vJ1 LYS 93 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 3h3vJ1 LYS 93 HG2 -0.01 0.02 0.04 -0.04 1.46 1.48 3h3vJ1 LYS 93 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3h3vJ1 LYS 93 HD2 -0.01 -0.09 0.16 -0.04 1.69 1.71 3h3vJ1 LYS 93 HD3 -0.01 -0.02 0.10 -0.04 1.68 1.71 3h3vJ1 LYS 93 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 3h3vJ1 LYS 93 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 3h3vJ1 ASP 94 H -0.00 0.01 -0.10 -0.55 8.40 7.76 3h3vJ1 ASP 94 HA 0.00 0.06 0.29 -0.75 4.63 4.23 3h3vJ1 ASP 94 HB2 0.00 0.01 -0.03 -0.04 2.71 2.64 3h3vJ1 ASP 94 HB3 -0.00 -0.01 0.06 -0.04 2.70 2.71 3h3vJ1 THR 95 H -0.00 0.09 -0.55 -0.55 8.28 7.27 3h3vJ1 THR 95 HA 0.01 -0.12 0.37 -0.75 4.39 3.89 3h3vJ1 THR 95 HB -0.01 0.20 0.14 -0.04 4.32 4.61 3h3vJ1 THR 95 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 3h3vJ1 SER 96 H 0.03 -0.03 0.22 -0.55 8.46 8.14 3h3vJ1 SER 96 HA 0.02 0.18 0.53 -0.75 4.49 4.47 3h3vJ1 SER 96 HB2 0.04 -0.05 0.08 -0.04 3.95 3.98 3h3vJ1 SER 96 HB3 0.03 0.06 0.14 -0.04 3.93 4.11 3h3vJ1 MET 97 H 0.03 0.13 0.11 -0.55 8.47 8.19 3h3vJ1 MET 97 HA 0.04 0.22 0.81 -0.75 4.52 4.84 3h3vJ1 MET 97 HB2 0.03 -0.03 0.20 -0.04 2.15 2.31 3h3vJ1 MET 97 HB3 0.02 0.01 0.16 -0.04 2.03 2.18 3h3vJ1 MET 97 HG2 0.00 0.06 -0.04 -0.04 2.63 2.61 3h3vJ1 MET 97 HG3 0.01 0.02 -0.02 -0.04 2.56 2.54 3h3vJ1 MET 97 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 3h3vJ1 VAL 98 H 0.11 0.25 -0.20 -0.55 8.24 7.85 3h3vJ1 VAL 98 HA 0.08 0.18 0.87 -0.75 4.13 4.51 3h3vJ1 VAL 98 HB 0.05 0.00 -0.02 -0.04 2.12 2.12 3h3vJ1 VAL 98 HG13 0.03 0.02 -0.11 -0.04 0.97 0.87 3h3vJ1 VAL 98 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 3h3vJ1 LEU 99 H 0.11 0.08 0.14 -0.55 8.37 8.15 3h3vJ1 LEU 99 HA 0.21 0.47 0.93 -0.75 4.35 5.20 3h3vJ1 LEU 99 HB2 -0.54 -0.05 -0.12 -0.04 1.64 0.89 3h3vJ1 LEU 99 HB3 -0.05 0.10 0.06 -0.04 1.64 1.70 3h3vJ1 LEU 99 HG 0.15 -0.09 0.11 -0.04 1.64 1.77 3h3vJ1 LEU 99 HD13 0.34 0.00 -0.05 -0.04 0.93 1.17 3h3vJ1 LEU 99 HD23 0.05 -0.03 -0.22 -0.04 0.89 0.65 3h3vJ1 PHE 100 H 0.19 0.45 0.29 -0.55 8.34 8.72 3h3vJ1 PHE 100 HA -0.10 0.27 0.91 -0.75 4.62 4.94 3h3vJ1 PHE 100 HB2 0.03 0.00 0.03 -0.04 3.15 3.16 3h3vJ1 PHE 100 HB3 -0.03 0.03 -0.09 -0.04 3.06 2.93 3h3vJ1 PHE 100 HD2 0.08 -0.03 -0.19 -0.04 7.28 7.09 3h3vJ1 PHE 100 HE2 0.04 -0.04 -0.11 -0.04 7.38 7.23 3h3vJ1 PHE 100 HZ 0.02 -0.11 -0.03 -0.04 7.32 7.17 3h3vJ1 PHE 101 H -0.22 0.53 0.07 -0.55 8.34 8.17 3h3vJ1 PHE 101 HA -0.30 0.25 0.79 -0.75 4.62 4.61 3h3vJ1 PHE 101 HB2 -1.99 -0.07 -0.06 -0.04 3.15 0.99 3h3vJ1 PHE 101 HB3 -0.40 -0.02 -0.26 -0.04 3.06 2.34 3h3vJ1 PHE 101 HD2 -0.59 0.05 -0.30 -0.04 7.28 6.39 3h3vJ1 PHE 101 HE2 -0.30 -0.03 -0.25 -0.04 7.38 6.76 3h3vJ1 PHE 101 HZ -0.04 -0.01 -0.13 -0.04 7.32 7.11 3h3vJ1 VAL 102 H -0.16 0.55 0.05 -0.55 8.24 8.13 3h3vJ1 VAL 102 HA 0.07 0.47 0.86 -0.75 4.13 4.78 3h3vJ1 VAL 102 HB -0.05 0.08 0.20 -0.04 2.12 2.31 3h3vJ1 VAL 102 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 3h3vJ1 VAL 102 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 3h3vJ1 CYS 103 H 0.25 0.23 0.12 -0.55 8.50 8.55 3h3vJ1 CYS 103 HA 0.14 0.17 0.38 -0.75 4.58 4.52 3h3vJ1 CYS 103 HB2 0.23 0.03 0.07 -0.04 2.97 3.26 3h3vJ1 CYS 103 HB3 0.15 -0.26 0.03 -0.04 2.97 2.85 3h3vJ1 LEU 104 H 0.06 0.68 0.34 -0.55 8.37 8.91 3h3vJ1 LEU 104 HA 0.05 0.14 0.52 -0.75 4.35 4.30 3h3vJ1 LEU 104 HB2 0.03 -0.12 0.15 -0.04 1.64 1.67 3h3vJ1 LEU 104 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 3h3vJ1 LEU 104 HG 0.04 0.29 -0.09 -0.04 1.64 1.84 3h3vJ1 LEU 104 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 3h3vJ1 LEU 104 HD23 0.04 0.01 -0.12 -0.04 0.89 0.78 3h3vJ1 SER 105 H 0.04 0.09 -0.01 -0.55 8.46 8.03 3h3vJ1 SER 105 HA 0.02 0.19 0.70 -0.75 4.49 4.65 3h3vJ1 SER 105 HB2 0.02 -0.05 0.23 -0.04 3.95 4.11 3h3vJ1 SER 105 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 3h3vJ1 CYS 106 H 0.04 0.37 -0.22 -0.55 8.50 8.14 3h3vJ1 CYS 106 HA 0.02 0.06 0.32 -0.75 4.58 4.22 3h3vJ1 CYS 106 HB2 0.00 0.23 0.38 -0.04 2.97 3.55 3h3vJ1 CYS 106 HB3 0.06 -0.15 -0.34 -0.04 2.97 2.50 3h3vJ1 SER 107 H 0.09 0.31 -0.04 -0.55 8.46 8.26 3h3vJ1 SER 107 HA 0.08 0.16 0.27 -0.75 4.49 4.25 3h3vJ1 SER 107 HB2 0.06 0.26 0.44 -0.04 3.95 4.66 3h3vJ1 SER 107 HB3 0.06 -0.02 0.22 -0.04 3.93 4.15 3h3vJ1 HIS 108 H 0.21 -0.07 0.01 -0.55 8.41 8.01 3h3vJ1 HIS 108 HA 0.08 0.19 0.61 -0.75 4.63 4.76 3h3vJ1 HIS 108 HB2 0.03 0.01 -0.04 -0.04 3.26 3.22 3h3vJ1 HIS 108 HB3 0.11 -0.10 0.05 -0.04 3.20 3.22 3h3vJ1 HIS 108 HD2 0.06 0.09 0.05 -0.04 6.97 7.13 3h3vJ1 HIS 108 HE1 -0.02 0.02 -0.05 -0.04 7.75 7.65 3h3vJ1 ILE 109 H -0.26 0.17 0.03 -0.55 8.25 7.64 3h3vJ1 ILE 109 HA 0.01 0.26 0.88 -0.75 4.18 4.57 3h3vJ1 ILE 109 HB 0.03 0.01 0.09 -0.04 1.89 1.98 3h3vJ1 ILE 109 HG12 0.10 0.05 -0.25 -0.04 1.49 1.35 3h3vJ1 ILE 109 HG13 0.08 -0.06 -0.35 -0.04 1.21 0.84 3h3vJ1 ILE 109 HG23 0.18 -0.00 -0.16 -0.04 0.93 0.91 3h3vJ1 ILE 109 HD13 0.10 0.01 -0.07 -0.04 0.88 0.87 3h3vJ1 PHE 110 H 0.13 0.33 0.04 -0.55 8.34 8.28 3h3vJ1 PHE 110 HA -0.17 0.22 0.92 -0.75 4.62 4.83 3h3vJ1 PHE 110 HB2 -0.07 -0.01 0.22 -0.04 3.15 3.26 3h3vJ1 PHE 110 HB3 -0.16 -0.04 0.04 -0.04 3.06 2.86 3h3vJ1 PHE 110 HD2 -0.13 0.06 0.00 -0.04 7.28 7.17 3h3vJ1 PHE 110 HE2 -0.26 -0.03 -0.15 -0.04 7.38 6.90 3h3vJ1 PHE 110 HZ -0.20 0.03 -0.34 -0.04 7.32 6.77 3h3vJ1 THR 111 H 0.13 0.18 0.23 -0.55 8.28 8.27 3h3vJ1 THR 111 HA -0.02 0.39 1.04 -0.75 4.39 5.05 3h3vJ1 THR 111 HB -0.09 -0.12 0.08 -0.04 4.32 4.15 3h3vJ1 THR 111 HG23 -0.21 -0.03 0.00 -0.04 1.22 0.94 3h3vJ1 SER 112 H 0.11 0.29 0.13 -0.55 8.46 8.46 3h3vJ1 SER 112 HA 0.06 0.20 0.74 -0.75 4.49 4.73 3h3vJ1 SER 112 HB2 0.14 0.03 0.19 -0.04 3.95 4.27 3h3vJ1 SER 112 HB3 0.41 0.03 0.02 -0.04 3.93 4.34 3h3vJ1 ASP 113 H 0.01 0.03 -0.34 -0.55 8.40 7.56 3h3vJ1 ASP 113 HA 0.01 0.06 0.58 -0.75 4.63 4.52 3h3vJ1 ASP 113 HB2 -0.05 -0.04 0.08 -0.04 2.71 2.66 3h3vJ1 ASP 113 HB3 -0.01 0.17 0.00 -0.04 2.70 2.82 3h3vJ1 GLN 114 H 0.01 0.06 0.14 -0.55 8.47 8.14 3h3vJ1 GLN 114 HA 0.01 0.22 0.66 -0.75 4.36 4.50 3h3vJ1 GLN 114 HB2 0.02 -0.02 0.04 -0.04 2.15 2.15 3h3vJ1 GLN 114 HB3 0.01 0.01 0.21 -0.04 2.02 2.20 3h3vJ1 GLN 114 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 3h3vJ1 GLN 114 HG3 0.02 0.08 -0.63 -0.04 2.39 1.81 3h3vJ1 GLN 114 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 3h3vJ1 GLN 114 HE22 0.02 0.07 -0.12 -0.04 7.69 7.63 3h3vJ1 LYS 115 H 0.00 -0.05 0.09 -0.55 8.42 7.91 3h3vJ1 LYS 115 HA 0.01 0.21 0.73 -0.75 4.32 4.51 3h3vJ1 LYS 115 HB2 0.01 -0.13 0.06 -0.04 1.87 1.76 3h3vJ1 LYS 115 HB3 0.01 0.02 -0.02 -0.04 1.79 1.75 3h3vJ1 LYS 115 HG2 0.01 0.07 0.13 -0.04 1.46 1.62 3h3vJ1 LYS 115 HG3 0.01 0.02 -0.14 -0.04 1.46 1.31 3h3vJ1 LYS 115 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3h3vJ1 LYS 115 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3h3vJ1 LYS 115 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 3h3vJ1 LYS 115 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3h3vJ1 ASN 116 H -0.00 -0.06 0.16 -0.55 8.53 8.08 3h3vJ1 ASN 116 HA 0.00 0.26 0.82 -0.75 4.76 5.09 3h3vJ1 ASN 116 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 3h3vJ1 ASN 116 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 3h3vJ1 ASN 116 HD21 0.01 0.06 -0.04 -0.04 7.03 7.01 3h3vJ1 ASN 116 HD22 0.00 -0.05 -0.00 -0.04 7.74 7.66 3h3vJ1 LYS 117 H 0.00 0.20 0.05 -0.55 8.42 8.12 3h3vJ1 LYS 117 HA 0.00 0.14 0.80 -0.75 4.32 4.51 3h3vJ1 LYS 117 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 3h3vJ1 LYS 117 HB3 0.01 0.03 -0.01 -0.04 1.79 1.77 3h3vJ1 LYS 117 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 3h3vJ1 LYS 117 HG3 0.00 0.21 -0.63 -0.04 1.46 1.00 3h3vJ1 LYS 117 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.48 3h3vJ1 LYS 117 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 3h3vJ1 LYS 117 HE2 0.00 0.01 -0.12 -0.04 2.99 2.84 3h3vJ1 LYS 117 HE3 0.00 0.03 -0.28 -0.04 2.99 2.70 3h3vJ1 ARG 118 H -0.01 0.24 0.09 -0.55 8.46 8.23 3h3vJ1 ARG 118 HA 0.01 0.20 0.91 -0.75 4.34 4.71 3h3vJ1 ARG 118 HB2 -0.03 0.06 0.03 -0.04 1.90 1.92 3h3vJ1 ARG 118 HB3 0.01 -0.12 0.06 -0.04 1.80 1.71 3h3vJ1 ARG 118 HG2 0.01 0.07 -0.06 -0.04 1.67 1.64 3h3vJ1 ARG 118 HG3 -0.01 -0.11 -0.24 -0.04 1.67 1.27 3h3vJ1 ARG 118 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 3h3vJ1 ARG 118 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3h3vJ1 THR 119 H 0.03 0.18 0.09 -0.55 8.28 8.03 3h3vJ1 THR 119 HA 0.06 0.25 0.82 -0.75 4.39 4.76 3h3vJ1 THR 119 HB 0.04 -0.00 0.06 -0.04 4.32 4.38 3h3vJ1 THR 119 HG23 0.10 0.01 0.12 -0.04 1.22 1.42 3h3vJ1 GLN 120 H 0.03 -0.03 -0.22 -0.55 8.47 7.70 3h3vJ1 GLN 120 HA 0.06 0.27 0.66 -0.75 4.36 4.59 3h3vJ1 GLN 120 HB2 0.05 -0.02 0.04 -0.04 2.15 2.18 3h3vJ1 GLN 120 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 3h3vJ1 GLN 120 HG2 0.03 0.09 -0.08 -0.04 2.40 2.40 3h3vJ1 GLN 120 HG3 0.03 -0.14 -0.30 -0.04 2.39 1.94 3h3vJ1 GLN 120 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 3h3vJ1 GLN 120 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60