============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 15 1.040 1.561 -2.851 -4.138 -99.200 -91.000 TRP6 15 1.020 0.377 -2.414 -2.145 -99.200 -91.000 TYR 28 0.840 -3.075 -5.379 -1.645 -99.200 -91.000 HIS 32 0.900 -5.185 -3.173 -5.506 -99.200 -91.000 TRP 35 1.040 -9.109 4.123 -4.579 -99.200 -91.000 TRP6 35 1.020 -8.951 3.343 -2.357 -99.200 -91.000 PHE 43 1.000 -11.586 9.056 4.251 -99.200 -91.000 TYR 78 0.840 -7.265 -0.708 9.876 -99.200 -91.000 TYR 85 0.840 3.317 -0.790 10.689 -99.200 -91.000 HIS 88 0.900 6.903 0.764 4.229 -99.200 -91.000 TYR 131 0.840 -3.454 -23.177 32.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nv3A19 GLY 2 H -0.03 0.02 0.04 -0.55 8.43 7.92 2nv3A19 GLY 2 HA2 -0.02 -0.14 0.21 -0.51 4.01 3.56 2nv3A19 GLY 2 HA3 -0.02 -0.06 0.13 -0.51 4.01 3.55 2nv3A19 ALA 3 H -0.01 0.02 0.05 -0.55 8.40 7.91 2nv3A19 ALA 3 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 2nv3A19 ALA 3 HB3 -0.01 0.03 -0.11 -0.04 1.41 1.28 2nv3A19 ARG 4 H -0.01 0.04 0.11 -0.55 8.46 8.06 2nv3A19 ARG 4 HA -0.01 0.04 0.38 -0.75 4.34 3.99 2nv3A19 ARG 4 HB2 -0.00 -0.01 0.15 -0.04 1.90 2.00 2nv3A19 ARG 4 HB3 -0.00 0.09 0.10 -0.04 1.80 1.95 2nv3A19 ARG 4 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 2nv3A19 ARG 4 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 2nv3A19 ARG 4 HD2 0.00 -0.03 0.09 -0.04 3.22 3.24 2nv3A19 ARG 4 HD3 -0.00 0.01 0.08 -0.04 3.22 3.26 2nv3A19 ALA 5 H -0.01 0.02 0.12 -0.55 8.40 7.98 2nv3A19 ALA 5 HA -0.03 0.05 0.33 -0.75 4.34 3.93 2nv3A19 ALA 5 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2nv3A19 SER 6 H -0.04 0.02 0.10 -0.55 8.46 8.00 2nv3A19 SER 6 HA -0.01 -0.19 0.40 -0.75 4.49 3.93 2nv3A19 SER 6 HB2 0.01 -0.08 -0.19 -0.04 3.95 3.65 2nv3A19 SER 6 HB3 0.01 0.28 0.19 -0.04 3.93 4.37 2nv3A19 VAL 7 H -0.02 -0.09 0.10 -0.55 8.24 7.68 2nv3A19 VAL 7 HA -0.01 0.36 0.77 -0.75 4.13 4.49 2nv3A19 VAL 7 HB -0.02 -0.22 0.16 -0.04 2.12 2.01 2nv3A19 VAL 7 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2nv3A19 VAL 7 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.82 2nv3A19 ALA 8 H -0.00 -0.00 0.15 -0.55 8.40 8.00 2nv3A19 ALA 8 HA 0.00 0.23 0.42 -0.75 4.34 4.24 2nv3A19 ALA 8 HB3 0.01 -0.02 0.17 -0.04 1.41 1.54 2nv3A19 SER 9 H 0.01 -0.11 -0.20 -0.55 8.46 7.61 2nv3A19 SER 9 HA 0.02 -0.01 0.21 -0.75 4.49 3.96 2nv3A19 SER 9 HB2 0.01 0.14 -0.39 -0.04 3.95 3.66 2nv3A19 SER 9 HB3 0.01 0.19 0.30 -0.04 3.93 4.39 2nv3A19 GLY 10 H 0.04 -0.15 -0.08 -0.55 8.43 7.69 2nv3A19 GLY 10 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 2nv3A19 GLY 10 HA3 0.02 0.37 0.77 -0.51 4.01 4.67 2nv3A19 GLY 11 H 0.02 0.17 -0.27 -0.55 8.43 7.81 2nv3A19 GLY 11 HA2 0.03 0.27 0.51 -0.51 4.01 4.31 2nv3A19 GLY 11 HA3 0.02 0.10 0.35 -0.51 4.01 3.97 2nv3A19 GLU 12 H 0.03 0.11 0.13 -0.55 8.60 8.32 2nv3A19 GLU 12 HA 0.06 0.22 0.41 -0.75 4.29 4.23 2nv3A19 GLU 12 HB2 0.02 -0.19 0.15 -0.04 2.09 2.03 2nv3A19 GLU 12 HB3 0.03 0.08 0.07 -0.04 1.99 2.13 2nv3A19 GLU 12 HG2 0.06 0.13 0.06 -0.04 2.34 2.54 2nv3A19 GLU 12 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 2nv3A19 LEU 13 H 0.06 -0.14 -0.60 -0.55 8.37 7.15 2nv3A19 LEU 13 HA 0.18 0.11 0.44 -0.75 4.35 4.32 2nv3A19 LEU 13 HB2 0.06 -0.43 0.02 -0.04 1.64 1.25 2nv3A19 LEU 13 HB3 0.09 0.23 -0.14 -0.04 1.64 1.78 2nv3A19 LEU 13 HG 0.06 -0.10 0.01 -0.04 1.64 1.58 2nv3A19 LEU 13 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 2nv3A19 LEU 13 HD23 0.20 0.03 -0.00 -0.04 0.89 1.08 2nv3A19 ASP 14 H 0.07 0.22 -0.37 -0.55 8.40 7.77 2nv3A19 ASP 14 HA 0.06 0.04 0.31 -0.75 4.63 4.29 2nv3A19 ASP 14 HB2 0.04 0.26 0.28 -0.04 2.71 3.26 2nv3A19 ASP 14 HB3 0.04 0.00 -0.04 -0.04 2.70 2.66 2nv3A19 LYS 15 H 0.09 0.19 -0.40 -0.55 8.42 7.74 2nv3A19 LYS 15 HA 0.04 0.12 0.44 -0.75 4.32 4.17 2nv3A19 LYS 15 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 2nv3A19 LYS 15 HB3 0.10 0.03 0.00 -0.04 1.79 1.88 2nv3A19 LYS 15 HG2 0.03 0.07 0.02 -0.04 1.46 1.54 2nv3A19 LYS 15 HG3 0.03 0.01 0.01 -0.04 1.46 1.46 2nv3A19 LYS 15 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 2nv3A19 LYS 15 HD3 0.03 0.08 0.02 -0.04 1.68 1.78 2nv3A19 LYS 15 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 2nv3A19 LYS 15 HE3 0.02 0.01 -0.09 -0.04 2.99 2.88 2nv3A19 TRP 16 H 0.26 0.33 -0.10 -0.55 7.97 7.91 2nv3A19 TRP 16 HA -0.06 0.07 0.39 -0.75 4.62 4.27 2nv3A19 TRP 16 HB2 -0.01 0.02 0.14 -0.04 3.23 3.34 2nv3A19 TRP 16 HB3 0.02 0.02 0.19 -0.04 3.23 3.42 2nv3A19 TRP 16 HD1 0.08 -0.03 -0.22 -0.04 7.22 7.01 2nv3A19 TRP 16 HE1 0.20 -0.05 -0.51 -0.04 10.20 9.79 2nv3A19 TRP 16 HE3 -0.17 0.07 -0.01 -0.04 7.59 7.44 2nv3A19 TRP 16 HZ2 0.23 -0.08 -0.08 -0.04 7.44 7.47 2nv3A19 TRP 16 HZ3 -0.35 0.04 -0.26 -0.04 7.13 6.51 2nv3A19 TRP 16 HH2 -0.34 0.02 -0.11 -0.04 7.19 6.72 2nv3A19 GLU 17 H 0.17 0.55 -0.10 -0.55 8.60 8.67 2nv3A19 GLU 17 HA -0.19 0.07 0.52 -0.75 4.29 3.92 2nv3A19 GLU 17 HB2 0.06 0.06 0.02 -0.04 2.09 2.18 2nv3A19 GLU 17 HB3 0.01 -0.02 0.13 -0.04 1.99 2.06 2nv3A19 GLU 17 HG2 0.11 0.15 0.04 -0.04 2.34 2.60 2nv3A19 GLU 17 HG3 0.19 -0.08 0.02 -0.04 2.34 2.43 2nv3A19 LYS 18 H -0.01 0.15 -1.09 -0.55 8.42 6.91 2nv3A19 LYS 18 HA -0.02 -0.00 0.51 -0.75 4.32 4.05 2nv3A19 LYS 18 HB2 0.01 0.04 0.38 -0.04 1.87 2.26 2nv3A19 LYS 18 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 2nv3A19 LYS 18 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 2nv3A19 LYS 18 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 2nv3A19 LYS 18 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2nv3A19 LYS 18 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.56 2nv3A19 LYS 18 HE2 0.02 0.06 -0.13 -0.04 2.99 2.90 2nv3A19 LYS 18 HE3 0.03 -0.12 -0.50 -0.04 2.99 2.36 2nv3A19 ILE 19 H -0.12 0.30 -0.12 -0.55 8.25 7.76 2nv3A19 ILE 19 HA -0.05 0.23 0.61 -0.75 4.18 4.22 2nv3A19 ILE 19 HB -0.22 -0.01 0.10 -0.04 1.89 1.72 2nv3A19 ILE 19 HG12 -0.06 -0.08 -0.13 -0.04 1.49 1.18 2nv3A19 ILE 19 HG13 -0.06 -0.01 -0.17 -0.04 1.21 0.93 2nv3A19 ILE 19 HG23 0.01 -0.06 -0.20 -0.04 0.93 0.63 2nv3A19 ILE 19 HD13 -0.10 0.01 0.07 -0.04 0.88 0.82 2nv3A19 ARG 20 H -0.04 0.24 0.01 -0.55 8.46 8.12 2nv3A19 ARG 20 HA -0.13 0.15 0.78 -0.75 4.34 4.38 2nv3A19 ARG 20 HB2 -0.06 0.09 0.23 -0.04 1.90 2.13 2nv3A19 ARG 20 HB3 -0.09 -0.14 0.13 -0.04 1.80 1.66 2nv3A19 ARG 20 HG2 -0.07 -0.02 -0.10 -0.04 1.67 1.44 2nv3A19 ARG 20 HG3 -0.06 0.00 -0.06 -0.04 1.67 1.52 2nv3A19 ARG 20 HD2 -0.04 0.08 0.18 -0.04 3.22 3.40 2nv3A19 ARG 20 HD3 -0.04 0.05 0.12 -0.04 3.22 3.31 2nv3A19 LEU 21 H -0.24 0.49 0.01 -0.55 8.37 8.08 2nv3A19 LEU 21 HA -0.46 0.12 0.50 -0.75 4.35 3.76 2nv3A19 LEU 21 HB2 -0.26 -0.08 -0.01 -0.04 1.64 1.24 2nv3A19 LEU 21 HB3 -0.34 -0.01 -0.04 -0.04 1.64 1.21 2nv3A19 LEU 21 HG -0.72 0.02 -0.46 -0.04 1.64 0.44 2nv3A19 LEU 21 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.59 2nv3A19 LEU 21 HD23 -1.49 -0.01 -0.09 -0.04 0.89 -0.75 2nv3A19 ARG 22 H -0.13 0.17 -0.01 -0.55 8.46 7.94 2nv3A19 ARG 22 HA -0.07 0.25 0.90 -0.75 4.34 4.67 2nv3A19 ARG 22 HB2 -0.08 -0.08 0.06 -0.04 1.90 1.76 2nv3A19 ARG 22 HB3 -0.05 -0.18 0.08 -0.04 1.80 1.60 2nv3A19 ARG 22 HG2 -0.06 0.13 0.02 -0.04 1.67 1.72 2nv3A19 ARG 22 HG3 -0.08 -0.01 -0.12 -0.04 1.67 1.41 2nv3A19 ARG 22 HD2 -0.04 -0.11 0.05 -0.04 3.22 3.08 2nv3A19 ARG 22 HD3 -0.04 0.05 0.04 -0.04 3.22 3.23 2nv3A19 PRO 23 HA -0.03 0.07 0.42 -0.51 4.44 4.40 2nv3A19 PRO 23 HB2 -0.02 0.11 -0.01 -0.04 2.28 2.32 2nv3A19 PRO 23 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 2nv3A19 PRO 23 HG2 -0.02 -0.03 0.15 -0.04 2.03 2.09 2nv3A19 PRO 23 HG3 -0.02 0.10 0.09 -0.04 2.03 2.16 2nv3A19 PRO 23 HD2 -0.04 0.08 0.25 -0.04 3.68 3.92 2nv3A19 PRO 23 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 2nv3A19 GLY 24 H -0.03 -0.01 0.04 -0.55 8.43 7.88 2nv3A19 GLY 24 HA2 -0.02 0.23 0.79 -0.51 4.01 4.50 2nv3A19 GLY 24 HA3 -0.02 -0.03 0.29 -0.51 4.01 3.74 2nv3A19 GLY 25 H -0.04 -0.16 -0.07 -0.55 8.43 7.61 2nv3A19 GLY 25 HA2 -0.04 0.08 0.33 -0.51 4.01 3.88 2nv3A19 GLY 25 HA3 -0.05 -0.09 0.33 -0.51 4.01 3.69 2nv3A19 LYS 26 H -0.05 0.05 0.16 -0.55 8.42 8.03 2nv3A19 LYS 26 HA -0.04 0.35 0.89 -0.75 4.32 4.76 2nv3A19 LYS 26 HB2 -0.03 -0.07 0.08 -0.04 1.87 1.81 2nv3A19 LYS 26 HB3 -0.03 0.02 0.19 -0.04 1.79 1.93 2nv3A19 LYS 26 HG2 -0.03 0.22 -0.26 -0.04 1.46 1.35 2nv3A19 LYS 26 HG3 -0.03 -0.06 -0.03 -0.04 1.46 1.31 2nv3A19 LYS 26 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 2nv3A19 LYS 26 HD3 -0.02 0.03 0.06 -0.04 1.68 1.70 2nv3A19 LYS 26 HE2 -0.02 0.11 0.01 -0.04 2.99 3.05 2nv3A19 LYS 26 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 2nv3A19 LYS 27 H -0.08 -0.08 -0.01 -0.55 8.42 7.70 2nv3A19 LYS 27 HA -0.07 0.14 0.61 -0.75 4.32 4.25 2nv3A19 LYS 27 HB2 -0.14 -0.13 0.08 -0.04 1.87 1.65 2nv3A19 LYS 27 HB3 -0.11 0.10 0.11 -0.04 1.79 1.86 2nv3A19 LYS 27 HG2 -0.06 0.08 0.03 -0.04 1.46 1.47 2nv3A19 LYS 27 HG3 -0.07 -0.16 0.10 -0.04 1.46 1.29 2nv3A19 LYS 27 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 2nv3A19 LYS 27 HD3 -0.08 0.05 0.02 -0.04 1.68 1.63 2nv3A19 LYS 27 HE2 -0.05 0.03 0.01 -0.04 2.99 2.94 2nv3A19 LYS 27 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 2nv3A19 GLN 28 H -0.09 0.11 0.21 -0.55 8.47 8.15 2nv3A19 GLN 28 HA -0.18 0.22 0.97 -0.75 4.36 4.61 2nv3A19 GLN 28 HB2 -0.06 -0.08 0.04 -0.04 2.15 2.00 2nv3A19 GLN 28 HB3 -0.10 0.26 0.15 -0.04 2.02 2.29 2nv3A19 GLN 28 HG2 -0.05 0.16 -0.06 -0.04 2.40 2.41 2nv3A19 GLN 28 HG3 -0.07 0.00 -0.57 -0.04 2.39 1.71 2nv3A19 GLN 28 HE21 -0.03 -0.11 0.07 -0.04 6.97 6.85 2nv3A19 GLN 28 HE22 -0.05 0.60 0.18 -0.04 7.69 8.38 2nv3A19 TYR 29 H -0.20 0.49 0.20 -0.55 8.29 8.23 2nv3A19 TYR 29 HA -0.22 0.03 0.65 -0.75 4.56 4.27 2nv3A19 TYR 29 HB2 -1.18 0.37 0.11 -0.04 3.06 2.32 2nv3A19 TYR 29 HB3 -1.76 -0.13 -0.09 -0.04 2.98 0.96 2nv3A19 TYR 29 HD2 -0.47 0.11 -0.09 -0.04 7.15 6.66 2nv3A19 TYR 29 HE2 -0.27 0.02 -0.11 -0.04 6.85 6.46 2nv3A19 LYS 30 H 0.96 0.15 0.20 -0.55 8.42 9.18 2nv3A19 LYS 30 HA 0.35 0.25 0.75 -0.75 4.32 4.92 2nv3A19 LYS 30 HB2 0.10 0.13 -0.13 -0.04 1.87 1.93 2nv3A19 LYS 30 HB3 0.06 -0.20 0.01 -0.04 1.79 1.61 2nv3A19 LYS 30 HG2 0.14 -0.05 0.16 -0.04 1.46 1.66 2nv3A19 LYS 30 HG3 0.07 0.15 -0.03 -0.04 1.46 1.61 2nv3A19 LYS 30 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2nv3A19 LYS 30 HD3 0.06 -0.08 0.05 -0.04 1.68 1.67 2nv3A19 LYS 30 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2nv3A19 LYS 30 HE3 0.04 0.03 0.01 -0.04 2.99 3.04 2nv3A19 LEU 31 H 0.23 0.27 0.15 -0.55 8.37 8.47 2nv3A19 LEU 31 HA 0.14 0.05 0.40 -0.75 4.35 4.19 2nv3A19 LEU 31 HB2 0.08 0.04 0.12 -0.04 1.64 1.84 2nv3A19 LEU 31 HB3 0.05 0.01 0.04 -0.04 1.64 1.71 2nv3A19 LEU 31 HG 0.12 0.03 0.10 -0.04 1.64 1.85 2nv3A19 LEU 31 HD13 0.04 0.03 -0.02 -0.04 0.93 0.94 2nv3A19 LEU 31 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2nv3A19 LYS 32 H 0.05 0.11 -0.29 -0.55 8.42 7.74 2nv3A19 LYS 32 HA 0.04 0.06 0.30 -0.75 4.32 3.96 2nv3A19 LYS 32 HB2 -0.18 -0.05 0.03 -0.04 1.87 1.63 2nv3A19 LYS 32 HB3 -0.25 0.09 -0.10 -0.04 1.79 1.49 2nv3A19 LYS 32 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 2nv3A19 LYS 32 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2nv3A19 LYS 32 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.61 2nv3A19 LYS 32 HD3 -0.14 0.01 -0.02 -0.04 1.68 1.50 2nv3A19 LYS 32 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.92 2nv3A19 LYS 32 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 2nv3A19 HIS 33 H 0.02 0.29 -0.34 -0.55 8.41 7.83 2nv3A19 HIS 33 HA 0.19 0.08 0.45 -0.75 4.63 4.59 2nv3A19 HIS 33 HB2 0.79 0.07 0.11 -0.04 3.26 4.19 2nv3A19 HIS 33 HB3 0.49 0.04 0.03 -0.04 3.20 3.71 2nv3A19 HIS 33 HD2 -0.11 0.03 -0.02 -0.04 6.97 6.83 2nv3A19 HIS 33 HE1 -0.15 0.21 0.12 -0.04 7.75 7.89 2nv3A19 ILE 34 H 0.32 0.23 -0.06 -0.55 8.25 8.19 2nv3A19 ILE 34 HA 0.04 0.07 0.46 -0.75 4.18 4.00 2nv3A19 ILE 34 HB -0.09 -0.05 0.25 -0.04 1.89 1.95 2nv3A19 ILE 34 HG12 -0.97 0.05 -0.02 -0.04 1.49 0.51 2nv3A19 ILE 34 HG13 -0.39 0.04 0.00 -0.04 1.21 0.82 2nv3A19 ILE 34 HG23 -0.19 0.00 -0.10 -0.04 0.93 0.61 2nv3A19 ILE 34 HD13 -1.01 -0.01 -0.03 -0.04 0.88 -0.21 2nv3A19 VAL 35 H 0.06 0.39 0.10 -0.55 8.24 8.24 2nv3A19 VAL 35 HA 0.01 0.01 0.32 -0.75 4.13 3.72 2nv3A19 VAL 35 HB 0.09 0.06 -0.01 -0.04 2.12 2.22 2nv3A19 VAL 35 HG13 0.04 0.01 -0.09 -0.04 0.97 0.88 2nv3A19 VAL 35 HG23 0.02 -0.03 0.01 -0.04 0.95 0.92 2nv3A19 TRP 36 H 0.30 0.34 -0.55 -0.55 7.97 7.51 2nv3A19 TRP 36 HA 0.01 0.01 0.40 -0.75 4.62 4.29 2nv3A19 TRP 36 HB2 0.02 -0.01 0.12 -0.04 3.23 3.31 2nv3A19 TRP 36 HB3 0.06 0.16 0.18 -0.04 3.23 3.59 2nv3A19 TRP 36 HD1 0.01 -0.01 0.01 -0.04 7.22 7.20 2nv3A19 TRP 36 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 2nv3A19 TRP 36 HE3 0.09 0.23 0.01 -0.04 7.59 7.88 2nv3A19 TRP 36 HZ2 -0.02 -0.05 -0.01 -0.04 7.44 7.31 2nv3A19 TRP 36 HZ3 0.05 0.00 -0.15 -0.04 7.13 6.99 2nv3A19 TRP 36 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.11 2nv3A19 ALA 37 H 0.37 0.49 -0.07 -0.55 8.40 8.64 2nv3A19 ALA 37 HA -0.69 -0.01 0.50 -0.75 4.34 3.40 2nv3A19 ALA 37 HB3 0.19 0.01 0.15 -0.04 1.41 1.71 2nv3A19 SER 38 H -0.03 0.74 0.02 -0.55 8.46 8.64 2nv3A19 SER 38 HA -0.08 -0.03 0.31 -0.75 4.49 3.93 2nv3A19 SER 38 HB2 -0.05 -0.04 0.02 -0.04 3.95 3.83 2nv3A19 SER 38 HB3 -0.04 0.10 0.02 -0.04 3.93 3.97 2nv3A19 ARG 39 H -0.15 0.34 -0.64 -0.55 8.46 7.45 2nv3A19 ARG 39 HA -0.10 0.06 0.54 -0.75 4.34 4.09 2nv3A19 ARG 39 HB2 -0.08 0.01 0.07 -0.04 1.90 1.87 2nv3A19 ARG 39 HB3 -0.20 0.13 0.15 -0.04 1.80 1.83 2nv3A19 ARG 39 HG2 -0.12 -0.01 -0.23 -0.04 1.67 1.27 2nv3A19 ARG 39 HG3 -0.06 -0.03 0.01 -0.04 1.67 1.55 2nv3A19 ARG 39 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.11 2nv3A19 ARG 39 HD3 -0.05 0.01 -0.01 -0.04 3.22 3.14 2nv3A19 GLU 40 H -0.49 0.52 0.07 -0.55 8.60 8.15 2nv3A19 GLU 40 HA -0.32 0.00 0.37 -0.75 4.29 3.60 2nv3A19 GLU 40 HB2 -1.23 0.17 0.21 -0.04 2.09 1.20 2nv3A19 GLU 40 HB3 -0.68 0.01 0.11 -0.04 1.99 1.39 2nv3A19 GLU 40 HG2 -0.79 -0.03 -0.09 -0.04 2.34 1.39 2nv3A19 GLU 40 HG3 -0.43 -0.02 0.06 -0.04 2.34 1.90 2nv3A19 LEU 41 H -0.24 0.64 -0.26 -0.55 8.37 7.97 2nv3A19 LEU 41 HA -0.04 -0.03 0.28 -0.75 4.35 3.81 2nv3A19 LEU 41 HB2 -0.07 0.14 -0.19 -0.04 1.64 1.48 2nv3A19 LEU 41 HB3 -0.02 -0.09 -0.51 -0.04 1.64 0.98 2nv3A19 LEU 41 HG -0.13 0.17 -0.14 -0.04 1.64 1.50 2nv3A19 LEU 41 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.60 2nv3A19 LEU 41 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 2nv3A19 GLU 42 H -0.07 0.28 -0.31 -0.55 8.60 7.95 2nv3A19 GLU 42 HA -0.01 0.16 0.42 -0.75 4.29 4.11 2nv3A19 GLU 42 HB2 -0.04 -0.02 0.21 -0.04 2.09 2.20 2nv3A19 GLU 42 HB3 -0.04 0.14 0.10 -0.04 1.99 2.15 2nv3A19 GLU 42 HG2 -0.01 0.00 0.14 -0.04 2.34 2.43 2nv3A19 GLU 42 HG3 -0.02 -0.07 0.09 -0.04 2.34 2.30 2nv3A19 ARG 43 H -0.01 0.40 -0.67 -0.55 8.46 7.62 2nv3A19 ARG 43 HA 0.03 0.12 0.82 -0.75 4.34 4.56 2nv3A19 ARG 43 HB2 0.00 -0.04 0.04 -0.04 1.90 1.86 2nv3A19 ARG 43 HB3 0.05 0.12 0.15 -0.04 1.80 2.09 2nv3A19 ARG 43 HG2 0.13 -0.02 -0.09 -0.04 1.67 1.65 2nv3A19 ARG 43 HG3 0.04 -0.01 0.10 -0.04 1.67 1.76 2nv3A19 ARG 43 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2nv3A19 ARG 43 HD3 0.06 -0.04 -0.00 -0.04 3.22 3.20 2nv3A19 PHE 44 H 0.17 0.45 0.13 -0.55 8.34 8.54 2nv3A19 PHE 44 HA -0.03 0.09 0.57 -0.75 4.62 4.50 2nv3A19 PHE 44 HB2 -0.06 0.02 0.06 -0.04 3.15 3.14 2nv3A19 PHE 44 HB3 -0.02 -0.02 0.17 -0.04 3.06 3.14 2nv3A19 PHE 44 HD2 -0.02 0.03 -0.08 -0.04 7.28 7.17 2nv3A19 PHE 44 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 2nv3A19 PHE 44 HZ 0.03 -0.15 0.00 -0.04 7.32 7.17 2nv3A19 ALA 45 H 0.05 0.20 -1.06 -0.55 8.40 7.05 2nv3A19 ALA 45 HA 0.01 0.03 0.20 -0.75 4.34 3.83 2nv3A19 ALA 45 HB3 -0.02 -0.01 -0.02 -0.04 1.41 1.33 2nv3A19 VAL 46 H 0.07 0.45 -0.47 -0.55 8.24 7.73 2nv3A19 VAL 46 HA 0.03 0.15 0.82 -0.75 4.13 4.37 2nv3A19 VAL 46 HB 0.04 -0.12 -0.07 -0.04 2.12 1.94 2nv3A19 VAL 46 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2nv3A19 VAL 46 HG23 0.09 0.02 -0.18 -0.04 0.95 0.85 2nv3A19 ASN 47 H 0.01 0.14 0.09 -0.55 8.53 8.23 2nv3A19 ASN 47 HA -0.01 0.31 0.79 -0.75 4.76 5.09 2nv3A19 ASN 47 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 2nv3A19 ASN 47 HB3 -0.01 -0.10 0.04 -0.04 2.79 2.68 2nv3A19 ASN 47 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.94 2nv3A19 ASN 47 HD22 -0.00 0.07 -0.08 -0.04 7.74 7.69 2nv3A19 PRO 48 HA -0.04 0.09 0.40 -0.51 4.44 4.38 2nv3A19 PRO 48 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 2nv3A19 PRO 48 HB3 -0.05 0.26 0.19 -0.04 2.02 2.38 2nv3A19 PRO 48 HG2 -0.02 0.00 0.00 -0.04 2.03 1.97 2nv3A19 PRO 48 HG3 -0.03 0.11 0.07 -0.04 2.03 2.14 2nv3A19 PRO 48 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2nv3A19 PRO 48 HD3 -0.03 0.28 0.21 -0.04 3.65 4.08 2nv3A19 GLY 49 H -0.02 0.11 -0.59 -0.55 8.43 7.39 2nv3A19 GLY 49 HA2 -0.02 0.14 0.53 -0.51 4.01 4.15 2nv3A19 GLY 49 HA3 -0.02 0.09 0.23 -0.51 4.01 3.81 2nv3A19 LEU 50 H -0.01 0.38 -0.36 -0.55 8.37 7.84 2nv3A19 LEU 50 HA 0.01 0.09 0.40 -0.75 4.35 4.09 2nv3A19 LEU 50 HB2 0.01 0.09 0.06 -0.04 1.64 1.75 2nv3A19 LEU 50 HB3 0.03 0.26 0.13 -0.04 1.64 2.01 2nv3A19 LEU 50 HG 0.01 -0.11 0.02 -0.04 1.64 1.52 2nv3A19 LEU 50 HD13 0.02 -0.02 0.04 -0.04 0.93 0.92 2nv3A19 LEU 50 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 2nv3A19 LEU 51 H -0.01 0.20 -0.69 -0.55 8.37 7.33 2nv3A19 LEU 51 HA 0.05 0.14 0.54 -0.75 4.35 4.32 2nv3A19 LEU 51 HB2 -0.03 0.11 -0.03 -0.04 1.64 1.64 2nv3A19 LEU 51 HB3 -0.04 -0.05 0.06 -0.04 1.64 1.57 2nv3A19 LEU 51 HG -0.02 -0.06 -0.13 -0.04 1.64 1.39 2nv3A19 LEU 51 HD13 -0.06 -0.02 0.00 -0.04 0.93 0.82 2nv3A19 LEU 51 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 2nv3A19 GLU 52 H -0.01 0.31 -0.50 -0.55 8.60 7.84 2nv3A19 GLU 52 HA -0.06 0.15 0.74 -0.75 4.29 4.37 2nv3A19 GLU 52 HB2 -0.06 -0.02 0.17 -0.04 2.09 2.14 2nv3A19 GLU 52 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 2nv3A19 GLU 52 HG2 -0.03 -0.05 0.14 -0.04 2.34 2.36 2nv3A19 GLU 52 HG3 -0.03 0.11 0.04 -0.04 2.34 2.41 2nv3A19 THR 53 H -0.06 0.27 -0.74 -0.55 8.28 7.20 2nv3A19 THR 53 HA -0.17 0.05 0.39 -0.75 4.39 3.91 2nv3A19 THR 53 HB -0.05 0.28 0.22 -0.04 4.32 4.72 2nv3A19 THR 53 HG23 -0.01 0.06 -0.27 -0.04 1.22 0.96 2nv3A19 SER 54 H -0.23 0.25 0.09 -0.55 8.46 8.03 2nv3A19 SER 54 HA 0.19 0.09 0.37 -0.75 4.49 4.39 2nv3A19 SER 54 HB2 -0.18 0.10 0.08 -0.04 3.95 3.91 2nv3A19 SER 54 HB3 -0.10 0.03 0.13 -0.04 3.93 3.95 2nv3A19 GLU 55 H 0.00 0.07 -0.32 -0.55 8.60 7.81 2nv3A19 GLU 55 HA 0.12 0.14 0.50 -0.75 4.29 4.30 2nv3A19 GLU 55 HB2 0.01 -0.03 0.07 -0.04 2.09 2.11 2nv3A19 GLU 55 HB3 0.03 0.06 -0.08 -0.04 1.99 1.96 2nv3A19 GLU 55 HG2 0.06 0.01 0.07 -0.04 2.34 2.44 2nv3A19 GLU 55 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 2nv3A19 GLY 56 H 0.03 0.10 -0.24 -0.55 8.43 7.78 2nv3A19 GLY 56 HA2 0.04 0.08 0.54 -0.51 4.01 4.16 2nv3A19 GLY 56 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 2nv3A19 CYS 57 H 0.14 0.22 -0.57 -0.55 8.50 7.74 2nv3A19 CYS 57 HA 0.08 0.16 0.71 -0.75 4.58 4.78 2nv3A19 CYS 57 HB2 0.27 0.07 0.09 -0.04 2.97 3.36 2nv3A19 CYS 57 HB3 0.28 -0.04 -0.03 -0.04 2.97 3.14 2nv3A19 ARG 58 H 0.15 0.33 -0.09 -0.55 8.46 8.29 2nv3A19 ARG 58 HA -0.15 0.05 0.44 -0.75 4.34 3.92 2nv3A19 ARG 58 HB2 0.12 0.11 0.19 -0.04 1.90 2.28 2nv3A19 ARG 58 HB3 0.00 0.04 -0.04 -0.04 1.80 1.76 2nv3A19 ARG 58 HG2 -0.58 -0.04 0.06 -0.04 1.67 1.07 2nv3A19 ARG 58 HG3 -0.10 0.03 0.04 -0.04 1.67 1.60 2nv3A19 ARG 58 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.12 2nv3A19 ARG 58 HD3 -0.17 0.00 0.02 -0.04 3.22 3.03 2nv3A19 GLN 59 H 0.04 0.17 -0.54 -0.55 8.47 7.59 2nv3A19 GLN 59 HA 0.02 0.12 0.43 -0.75 4.36 4.17 2nv3A19 GLN 59 HB2 0.03 0.03 0.05 -0.04 2.15 2.23 2nv3A19 GLN 59 HB3 0.03 0.06 -0.08 -0.04 2.02 1.99 2nv3A19 GLN 59 HG2 0.02 0.01 -0.01 -0.04 2.40 2.38 2nv3A19 GLN 59 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 2nv3A19 GLN 59 HE21 0.01 0.01 -0.01 -0.04 6.97 6.95 2nv3A19 GLN 59 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2nv3A19 ILE 60 H 0.03 0.22 -0.43 -0.55 8.25 7.53 2nv3A19 ILE 60 HA 0.06 0.13 0.49 -0.75 4.18 4.10 2nv3A19 ILE 60 HB 0.04 0.04 0.12 -0.04 1.89 2.04 2nv3A19 ILE 60 HG12 0.03 -0.03 0.00 -0.04 1.49 1.46 2nv3A19 ILE 60 HG13 0.04 0.11 0.14 -0.04 1.21 1.45 2nv3A19 ILE 60 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.82 2nv3A19 ILE 60 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 2nv3A19 LEU 61 H 0.02 0.41 -0.01 -0.55 8.37 8.25 2nv3A19 LEU 61 HA 0.24 0.01 0.34 -0.75 4.35 4.18 2nv3A19 LEU 61 HB2 -0.07 0.06 0.05 -0.04 1.64 1.64 2nv3A19 LEU 61 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.51 2nv3A19 LEU 61 HG -0.08 -0.06 0.01 -0.04 1.64 1.47 2nv3A19 LEU 61 HD13 -0.19 0.04 -0.14 -0.04 0.93 0.60 2nv3A19 LEU 61 HD23 -0.56 -0.06 0.00 -0.04 0.89 0.23 2nv3A19 GLY 62 H 0.04 0.34 -0.43 -0.55 8.43 7.83 2nv3A19 GLY 62 HA2 0.07 0.03 0.37 -0.51 4.01 3.97 2nv3A19 GLY 62 HA3 0.04 0.12 0.25 -0.51 4.01 3.90 2nv3A19 GLN 63 H 0.07 0.29 -0.52 -0.55 8.47 7.76 2nv3A19 GLN 63 HA 0.03 0.07 0.48 -0.75 4.36 4.19 2nv3A19 GLN 63 HB2 0.07 0.18 0.24 -0.04 2.15 2.60 2nv3A19 GLN 63 HB3 0.06 -0.05 -0.02 -0.04 2.02 1.97 2nv3A19 GLN 63 HG2 0.02 -0.04 0.05 -0.04 2.40 2.40 2nv3A19 GLN 63 HG3 0.03 0.15 0.09 -0.04 2.39 2.62 2nv3A19 GLN 63 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 2nv3A19 GLN 63 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 2nv3A19 LEU 64 H 0.12 0.40 -0.05 -0.55 8.37 8.30 2nv3A19 LEU 64 HA 0.06 0.07 0.49 -0.75 4.35 4.22 2nv3A19 LEU 64 HB2 0.21 0.04 0.01 -0.04 1.64 1.87 2nv3A19 LEU 64 HB3 0.11 -0.07 0.04 -0.04 1.64 1.68 2nv3A19 LEU 64 HG 0.16 0.16 0.03 -0.04 1.64 1.96 2nv3A19 LEU 64 HD13 0.16 -0.00 -0.04 -0.04 0.93 1.01 2nv3A19 LEU 64 HD23 0.30 -0.00 -0.04 -0.04 0.89 1.11 2nv3A19 GLN 65 H 0.06 0.29 -0.53 -0.55 8.47 7.75 2nv3A19 GLN 65 HA -0.37 -0.04 0.37 -0.75 4.36 3.57 2nv3A19 GLN 65 HB2 0.11 -0.06 0.03 -0.04 2.15 2.19 2nv3A19 GLN 65 HB3 0.04 0.26 0.18 -0.04 2.02 2.45 2nv3A19 GLN 65 HG2 -0.01 0.05 -0.18 -0.04 2.40 2.22 2nv3A19 GLN 65 HG3 -0.04 -0.08 -0.16 -0.04 2.39 2.06 2nv3A19 GLN 65 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 2nv3A19 GLN 65 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.57 2nv3A19 PRO 66 HA -0.03 0.07 0.40 -0.51 4.44 4.37 2nv3A19 PRO 66 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 2nv3A19 PRO 66 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2nv3A19 PRO 66 HG2 -0.00 0.13 0.00 -0.04 2.03 2.12 2nv3A19 PRO 66 HG3 0.00 0.01 0.09 -0.04 2.03 2.10 2nv3A19 PRO 66 HD2 0.01 0.01 -0.45 -0.04 3.68 3.21 2nv3A19 PRO 66 HD3 0.00 0.15 0.16 -0.04 3.65 3.92 2nv3A19 SER 67 H -0.05 0.25 -1.10 -0.55 8.46 7.02 2nv3A19 SER 67 HA -0.02 0.15 0.79 -0.75 4.49 4.66 2nv3A19 SER 67 HB2 0.00 0.12 0.00 -0.04 3.95 4.03 2nv3A19 SER 67 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 2nv3A19 LEU 68 H -0.10 0.50 -0.11 -0.55 8.37 8.11 2nv3A19 LEU 68 HA -0.07 -0.05 0.37 -0.75 4.35 3.85 2nv3A19 LEU 68 HB2 -0.16 0.20 0.16 -0.04 1.64 1.80 2nv3A19 LEU 68 HB3 -0.13 -0.06 0.05 -0.04 1.64 1.46 2nv3A19 LEU 68 HG -0.41 0.25 0.08 -0.04 1.64 1.51 2nv3A19 LEU 68 HD13 -0.74 -0.02 0.04 -0.04 0.93 0.17 2nv3A19 LEU 68 HD23 -0.25 -0.04 -0.01 -0.04 0.89 0.55 2nv3A19 GLN 69 H -0.04 0.13 -0.71 -0.55 8.47 7.30 2nv3A19 GLN 69 HA -0.02 0.04 0.32 -0.75 4.36 3.94 2nv3A19 GLN 69 HB2 -0.02 0.08 0.02 -0.04 2.15 2.19 2nv3A19 GLN 69 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.93 2nv3A19 GLN 69 HG2 -0.01 -0.00 -0.01 -0.04 2.40 2.33 2nv3A19 GLN 69 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.32 2nv3A19 GLN 69 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 2nv3A19 GLN 69 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.64 2nv3A19 THR 70 H -0.01 0.30 -0.28 -0.55 8.28 7.74 2nv3A19 THR 70 HA 0.01 0.19 0.70 -0.75 4.39 4.53 2nv3A19 THR 70 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 2nv3A19 THR 70 HG23 0.01 -0.02 0.06 -0.04 1.22 1.24 2nv3A19 GLY 71 H 0.01 0.30 -0.15 -0.55 8.43 8.04 2nv3A19 GLY 71 HA2 0.06 0.02 0.68 -0.51 4.01 4.25 2nv3A19 GLY 71 HA3 0.05 0.00 0.27 -0.51 4.01 3.82 2nv3A19 SER 72 H 0.10 0.11 0.20 -0.55 8.46 8.32 2nv3A19 SER 72 HA 0.06 0.20 0.34 -0.75 4.49 4.34 2nv3A19 SER 72 HB2 0.09 -0.11 0.23 -0.04 3.95 4.12 2nv3A19 SER 72 HB3 0.08 0.17 0.18 -0.04 3.93 4.32 2nv3A19 GLU 73 H 0.07 0.19 0.16 -0.55 8.60 8.48 2nv3A19 GLU 73 HA 0.06 0.17 0.40 -0.75 4.29 4.17 2nv3A19 GLU 73 HB2 0.07 -0.02 0.09 -0.04 2.09 2.19 2nv3A19 GLU 73 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 2nv3A19 GLU 73 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 2nv3A19 GLU 73 HG3 0.04 0.01 0.07 -0.04 2.34 2.41 2nv3A19 GLU 74 H 0.13 0.03 -0.31 -0.55 8.60 7.90 2nv3A19 GLU 74 HA 0.30 0.15 0.48 -0.75 4.29 4.46 2nv3A19 GLU 74 HB2 0.15 -0.06 0.10 -0.04 2.09 2.24 2nv3A19 GLU 74 HB3 -0.08 0.08 -0.04 -0.04 1.99 1.90 2nv3A19 GLU 74 HG2 0.16 0.06 0.00 -0.04 2.34 2.52 2nv3A19 GLU 74 HG3 0.22 -0.03 -0.03 -0.04 2.34 2.46 2nv3A19 LEU 75 H 0.16 0.07 -0.11 -0.55 8.37 7.95 2nv3A19 LEU 75 HA 0.03 0.06 0.34 -0.75 4.35 4.02 2nv3A19 LEU 75 HB2 0.37 -0.01 0.11 -0.04 1.64 2.06 2nv3A19 LEU 75 HB3 0.15 0.04 -0.00 -0.04 1.64 1.79 2nv3A19 LEU 75 HG 0.24 -0.05 0.02 -0.04 1.64 1.81 2nv3A19 LEU 75 HD13 0.21 0.02 -0.00 -0.04 0.93 1.12 2nv3A19 LEU 75 HD23 0.06 0.01 -0.24 -0.04 0.89 0.67 2nv3A19 ARG 76 H 0.11 0.49 -0.40 -0.55 8.46 8.11 2nv3A19 ARG 76 HA 0.11 0.05 0.36 -0.75 4.34 4.10 2nv3A19 ARG 76 HB2 0.08 0.07 0.01 -0.04 1.90 2.02 2nv3A19 ARG 76 HB3 0.07 -0.05 -0.04 -0.04 1.80 1.74 2nv3A19 ARG 76 HG2 0.02 -0.07 0.02 -0.04 1.67 1.61 2nv3A19 ARG 76 HG3 0.05 0.32 -0.02 -0.04 1.67 1.97 2nv3A19 ARG 76 HD2 0.04 -0.09 -0.02 -0.04 3.22 3.10 2nv3A19 ARG 76 HD3 0.01 0.01 0.02 -0.04 3.22 3.23 2nv3A19 SER 77 H 0.16 0.23 -0.57 -0.55 8.46 7.73 2nv3A19 SER 77 HA 0.10 0.03 0.44 -0.75 4.49 4.30 2nv3A19 SER 77 HB2 0.36 0.12 0.32 -0.04 3.95 4.71 2nv3A19 SER 77 HB3 0.09 -0.10 0.00 -0.04 3.93 3.89 2nv3A19 LEU 78 H 0.24 0.61 -0.06 -0.55 8.37 8.61 2nv3A19 LEU 78 HA 0.30 -0.01 0.42 -0.75 4.35 4.30 2nv3A19 LEU 78 HB2 -0.00 0.13 0.14 -0.04 1.64 1.87 2nv3A19 LEU 78 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 2nv3A19 LEU 78 HG -0.24 0.02 -0.05 -0.04 1.64 1.33 2nv3A19 LEU 78 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 2nv3A19 LEU 78 HD23 -0.43 0.01 -0.01 -0.04 0.89 0.41 2nv3A19 TYR 79 H 0.24 0.57 -0.10 -0.55 8.29 8.45 2nv3A19 TYR 79 HA 0.05 -0.04 0.29 -0.75 4.56 4.11 2nv3A19 TYR 79 HB2 0.06 0.07 0.06 -0.04 3.06 3.21 2nv3A19 TYR 79 HB3 0.06 0.08 0.08 -0.04 2.98 3.16 2nv3A19 TYR 79 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 2nv3A19 TYR 79 HE2 0.00 0.05 -0.07 -0.04 6.85 6.79 2nv3A19 ASN 80 H 0.22 0.47 -0.26 -0.55 8.53 8.42 2nv3A19 ASN 80 HA 0.02 0.00 0.36 -0.75 4.76 4.39 2nv3A19 ASN 80 HB2 0.12 0.16 0.15 -0.04 2.88 3.26 2nv3A19 ASN 80 HB3 0.09 -0.05 0.02 -0.04 2.79 2.80 2nv3A19 ASN 80 HD21 0.31 -0.10 0.06 -0.04 7.03 7.26 2nv3A19 ASN 80 HD22 0.20 -0.03 0.02 -0.04 7.74 7.89 2nv3A19 THR 81 H 0.15 0.40 -0.42 -0.55 8.28 7.86 2nv3A19 THR 81 HA 0.15 0.02 0.46 -0.75 4.39 4.27 2nv3A19 THR 81 HB 0.23 0.02 0.30 -0.04 4.32 4.83 2nv3A19 THR 81 HG23 0.34 -0.02 -0.11 -0.04 1.22 1.39 2nv3A19 ILE 82 H 0.08 0.63 0.15 -0.55 8.25 8.56 2nv3A19 ILE 82 HA 0.03 -0.03 0.35 -0.75 4.18 3.77 2nv3A19 ILE 82 HB -0.03 0.10 0.03 -0.04 1.89 1.95 2nv3A19 ILE 82 HG12 0.02 -0.02 -0.02 -0.04 1.49 1.43 2nv3A19 ILE 82 HG13 0.05 -0.04 0.08 -0.04 1.21 1.25 2nv3A19 ILE 82 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 2nv3A19 ILE 82 HD13 0.04 0.00 -0.21 -0.04 0.88 0.68 2nv3A19 ALA 83 H -0.10 0.53 -0.59 -0.55 8.40 7.69 2nv3A19 ALA 83 HA -0.11 -0.03 0.39 -0.75 4.34 3.84 2nv3A19 ALA 83 HB3 -0.24 0.07 -0.00 -0.04 1.41 1.20 2nv3A19 VAL 84 H -0.03 0.63 -0.15 -0.55 8.24 8.14 2nv3A19 VAL 84 HA -0.06 -0.02 0.45 -0.75 4.13 3.74 2nv3A19 VAL 84 HB -0.32 0.07 0.11 -0.04 2.12 1.95 2nv3A19 VAL 84 HG13 -0.49 -0.02 0.03 -0.04 0.97 0.44 2nv3A19 VAL 84 HG23 -0.04 -0.02 0.11 -0.04 0.95 0.96 2nv3A19 LEU 85 H 0.03 0.33 -0.55 -0.55 8.37 7.63 2nv3A19 LEU 85 HA 0.01 0.13 0.75 -0.75 4.35 4.48 2nv3A19 LEU 85 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.55 2nv3A19 LEU 85 HB3 -0.03 0.14 0.15 -0.04 1.64 1.86 2nv3A19 LEU 85 HG -0.59 -0.07 -0.11 -0.04 1.64 0.83 2nv3A19 LEU 85 HD13 -0.25 -0.01 0.00 -0.04 0.93 0.63 2nv3A19 LEU 85 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 2nv3A19 TYR 86 H 0.06 0.69 0.14 -0.55 8.29 8.63 2nv3A19 TYR 86 HA -0.04 -0.03 0.38 -0.75 4.56 4.11 2nv3A19 TYR 86 HB2 -0.03 0.03 0.08 -0.04 3.06 3.09 2nv3A19 TYR 86 HB3 -0.06 0.10 0.14 -0.04 2.98 3.12 2nv3A19 TYR 86 HD2 0.01 -0.00 -0.09 -0.04 7.15 7.02 2nv3A19 TYR 86 HE2 0.02 0.06 -0.01 -0.04 6.85 6.88 2nv3A19 CYS 87 H 0.07 0.37 -0.34 -0.55 8.50 8.05 2nv3A19 CYS 87 HA -0.01 0.05 0.33 -0.75 4.58 4.20 2nv3A19 CYS 87 HB2 0.01 0.14 0.00 -0.04 2.97 3.08 2nv3A19 CYS 87 HB3 -0.01 -0.02 -0.23 -0.04 2.97 2.67 2nv3A19 VAL 88 H -0.10 0.20 -0.35 -0.55 8.24 7.44 2nv3A19 VAL 88 HA -0.03 0.29 0.48 -0.75 4.13 4.11 2nv3A19 VAL 88 HB -0.22 0.13 0.17 -0.04 2.12 2.16 2nv3A19 VAL 88 HG13 0.04 -0.05 -0.02 -0.04 0.97 0.91 2nv3A19 VAL 88 HG23 0.04 0.00 0.09 -0.04 0.95 1.04 2nv3A19 HIS 89 H -0.27 0.41 -0.36 -0.55 8.41 7.64 2nv3A19 HIS 89 HA -0.07 0.04 0.54 -0.75 4.63 4.38 2nv3A19 HIS 89 HB2 -0.25 0.21 0.18 -0.04 3.26 3.36 2nv3A19 HIS 89 HB3 -0.13 -0.14 0.09 -0.04 3.20 2.98 2nv3A19 HIS 89 HD2 -0.04 -0.05 -0.16 -0.04 6.97 6.68 2nv3A19 HIS 89 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.60 2nv3A19 GLN 90 H -0.16 0.41 -0.11 -0.55 8.47 8.06 2nv3A19 GLN 90 HA -0.08 0.06 0.57 -0.75 4.36 4.16 2nv3A19 GLN 90 HB2 -0.32 0.03 0.10 -0.04 2.15 1.93 2nv3A19 GLN 90 HB3 -0.07 0.01 0.06 -0.04 2.02 1.98 2nv3A19 GLN 90 HG2 -0.12 -0.05 0.02 -0.04 2.40 2.21 2nv3A19 GLN 90 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.32 2nv3A19 GLN 90 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.97 2nv3A19 GLN 90 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 2nv3A19 ARG 91 H -0.02 0.18 -1.03 -0.55 8.46 7.04 2nv3A19 ARG 91 HA -0.00 0.04 0.26 -0.75 4.34 3.88 2nv3A19 ARG 91 HB2 -0.01 -0.05 -0.25 -0.04 1.90 1.56 2nv3A19 ARG 91 HB3 -0.01 0.14 0.33 -0.04 1.80 2.22 2nv3A19 ARG 91 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 2nv3A19 ARG 91 HG3 -0.00 -0.04 0.02 -0.04 1.67 1.61 2nv3A19 ARG 91 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 2nv3A19 ARG 91 HD3 -0.00 0.03 0.12 -0.04 3.22 3.32 2nv3A19 ILE 92 H -0.02 0.35 0.01 -0.55 8.25 8.05 2nv3A19 ILE 92 HA -0.00 0.14 0.76 -0.75 4.18 4.32 2nv3A19 ILE 92 HB -0.01 -0.08 -0.13 -0.04 1.89 1.64 2nv3A19 ILE 92 HG12 0.00 -0.00 -0.10 -0.04 1.49 1.35 2nv3A19 ILE 92 HG13 -0.01 0.15 -0.91 -0.04 1.21 0.40 2nv3A19 ILE 92 HG23 0.00 -0.08 -0.10 -0.04 0.93 0.71 2nv3A19 ILE 92 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2nv3A19 ASP 93 H -0.00 0.16 -0.06 -0.55 8.40 7.94 2nv3A19 ASP 93 HA -0.01 0.22 0.71 -0.75 4.63 4.80 2nv3A19 ASP 93 HB2 -0.01 0.09 0.07 -0.04 2.71 2.82 2nv3A19 ASP 93 HB3 -0.00 0.04 -0.09 -0.04 2.70 2.61 2nv3A19 VAL 94 H -0.01 0.09 -0.19 -0.55 8.24 7.59 2nv3A19 VAL 94 HA -0.01 -0.04 0.33 -0.75 4.13 3.67 2nv3A19 VAL 94 HB -0.01 -0.03 0.01 -0.04 2.12 2.05 2nv3A19 VAL 94 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 2nv3A19 VAL 94 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 2nv3A19 LYS 95 H -0.01 0.06 0.21 -0.55 8.42 8.13 2nv3A19 LYS 95 HA -0.02 0.23 0.49 -0.75 4.32 4.27 2nv3A19 LYS 95 HB2 -0.01 -0.06 0.21 -0.04 1.87 1.96 2nv3A19 LYS 95 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 2nv3A19 LYS 95 HG2 -0.02 0.08 0.20 -0.04 1.46 1.67 2nv3A19 LYS 95 HG3 -0.01 0.01 0.12 -0.04 1.46 1.53 2nv3A19 LYS 95 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.65 2nv3A19 LYS 95 HD3 -0.02 0.05 0.08 -0.04 1.68 1.75 2nv3A19 LYS 95 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2nv3A19 LYS 95 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 2nv3A19 ASP 96 H -0.01 -0.03 -0.51 -0.55 8.40 7.30 2nv3A19 ASP 96 HA -0.03 0.27 0.47 -0.75 4.63 4.59 2nv3A19 ASP 96 HB2 -0.02 -0.18 -0.26 -0.04 2.71 2.20 2nv3A19 ASP 96 HB3 -0.03 0.43 -0.07 -0.04 2.70 2.99 2nv3A19 THR 97 H -0.01 0.45 -0.10 -0.55 8.28 8.06 2nv3A19 THR 97 HA 0.02 0.08 0.36 -0.75 4.39 4.10 2nv3A19 THR 97 HB 0.01 0.07 0.02 -0.04 4.32 4.38 2nv3A19 THR 97 HG23 0.08 -0.02 0.09 -0.04 1.22 1.32 2nv3A19 LYS 98 H -0.00 0.02 -0.81 -0.55 8.42 7.07 2nv3A19 LYS 98 HA 0.01 0.17 0.51 -0.75 4.32 4.26 2nv3A19 LYS 98 HB2 -0.01 -0.03 0.01 -0.04 1.87 1.81 2nv3A19 LYS 98 HB3 -0.00 0.05 -0.07 -0.04 1.79 1.73 2nv3A19 LYS 98 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 2nv3A19 LYS 98 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 2nv3A19 LYS 98 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2nv3A19 LYS 98 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 2nv3A19 LYS 98 HE2 0.01 0.00 -0.03 -0.04 2.99 2.92 2nv3A19 LYS 98 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2nv3A19 GLU 99 H -0.00 0.19 -0.06 -0.55 8.60 8.19 2nv3A19 GLU 99 HA 0.01 0.09 0.40 -0.75 4.29 4.04 2nv3A19 GLU 99 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 2nv3A19 GLU 99 HB3 0.00 0.02 0.02 -0.04 1.99 2.00 2nv3A19 GLU 99 HG2 0.00 0.03 0.06 -0.04 2.34 2.40 2nv3A19 GLU 99 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 2nv3A19 ALA 100 H 0.00 0.17 -0.74 -0.55 8.40 7.29 2nv3A19 ALA 100 HA 0.01 0.07 0.48 -0.75 4.34 4.15 2nv3A19 ALA 100 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 2nv3A19 LEU 101 H 0.01 0.37 -0.14 -0.55 8.37 8.07 2nv3A19 LEU 101 HA 0.00 0.09 0.47 -0.75 4.35 4.16 2nv3A19 LEU 101 HB2 0.05 0.10 0.16 -0.04 1.64 1.91 2nv3A19 LEU 101 HB3 0.11 -0.01 0.03 -0.04 1.64 1.73 2nv3A19 LEU 101 HG 0.02 0.02 0.05 -0.04 1.64 1.68 2nv3A19 LEU 101 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 2nv3A19 LEU 101 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 2nv3A19 ASP 102 H 0.02 0.30 -0.32 -0.55 8.40 7.85 2nv3A19 ASP 102 HA 0.03 0.13 0.52 -0.75 4.63 4.56 2nv3A19 ASP 102 HB2 0.02 0.12 0.07 -0.04 2.71 2.88 2nv3A19 ASP 102 HB3 0.01 0.03 -0.01 -0.04 2.70 2.70 2nv3A19 LYS 103 H 0.02 0.37 -0.24 -0.55 8.42 8.01 2nv3A19 LYS 103 HA 0.02 0.06 0.46 -0.75 4.32 4.10 2nv3A19 LYS 103 HB2 0.02 0.25 0.25 -0.04 1.87 2.36 2nv3A19 LYS 103 HB3 0.04 -0.00 -0.03 -0.04 1.79 1.76 2nv3A19 LYS 103 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2nv3A19 LYS 103 HG3 0.02 -0.03 0.08 -0.04 1.46 1.49 2nv3A19 LYS 103 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 2nv3A19 LYS 103 HD3 0.01 0.20 0.11 -0.04 1.68 1.96 2nv3A19 LYS 103 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2nv3A19 LYS 103 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2nv3A19 ILE 104 H 0.01 0.33 -0.36 -0.55 8.25 7.68 2nv3A19 ILE 104 HA -0.01 0.08 0.58 -0.75 4.18 4.08 2nv3A19 ILE 104 HB -0.04 0.09 0.02 -0.04 1.89 1.92 2nv3A19 ILE 104 HG12 -0.07 -0.05 -0.03 -0.04 1.49 1.30 2nv3A19 ILE 104 HG13 -0.01 0.15 0.06 -0.04 1.21 1.37 2nv3A19 ILE 104 HG23 -0.12 -0.02 -0.00 -0.04 0.93 0.74 2nv3A19 ILE 104 HD13 -0.14 -0.01 0.01 -0.04 0.88 0.69 2nv3A19 GLU 105 H 0.03 0.15 -0.54 -0.55 8.60 7.70 2nv3A19 GLU 105 HA 0.05 0.11 0.46 -0.75 4.29 4.17 2nv3A19 GLU 105 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 2nv3A19 GLU 105 HB3 0.04 -0.00 0.17 -0.04 1.99 2.16 2nv3A19 GLU 105 HG2 0.03 -0.01 0.08 -0.04 2.34 2.40 2nv3A19 GLU 105 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.32 2nv3A19 GLU 106 H 0.02 0.20 -0.42 -0.55 8.60 7.86 2nv3A19 GLU 106 HA 0.01 0.16 0.69 -0.75 4.29 4.40 2nv3A19 GLU 106 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 2nv3A19 GLU 106 HB3 0.02 0.05 0.16 -0.04 1.99 2.17 2nv3A19 GLU 106 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 2nv3A19 GLU 106 HG3 0.01 -0.01 -0.29 -0.04 2.34 2.02 2nv3A19 GLU 107 H 0.02 0.40 0.01 -0.55 8.60 8.48 2nv3A19 GLU 107 HA 0.02 0.06 0.44 -0.75 4.29 4.05 2nv3A19 GLU 107 HB2 0.03 0.05 0.17 -0.04 2.09 2.30 2nv3A19 GLU 107 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 2nv3A19 GLU 107 HG2 0.02 -0.02 0.00 -0.04 2.34 2.30 2nv3A19 GLU 107 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 2nv3A19 GLN 108 H 0.01 0.19 -0.72 -0.55 8.47 7.41 2nv3A19 GLN 108 HA 0.01 0.10 0.79 -0.75 4.36 4.51 2nv3A19 GLN 108 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 2nv3A19 GLN 108 HB3 0.02 0.12 0.08 -0.04 2.02 2.20 2nv3A19 GLN 108 HG2 0.01 -0.03 0.10 -0.04 2.40 2.43 2nv3A19 GLN 108 HG3 -0.00 -0.04 0.07 -0.04 2.39 2.37 2nv3A19 GLN 108 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2nv3A19 GLN 108 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 2nv3A19 ASN 109 H 0.01 0.40 -0.58 -0.55 8.53 7.82 2nv3A19 ASN 109 HA 0.01 0.16 0.56 -0.75 4.76 4.74 2nv3A19 ASN 109 HB2 0.01 0.16 0.24 -0.04 2.88 3.25 2nv3A19 ASN 109 HB3 0.01 -0.05 0.05 -0.04 2.79 2.75 2nv3A19 ASN 109 HD21 0.01 0.28 0.12 -0.04 7.03 7.39 2nv3A19 ASN 109 HD22 0.01 -0.07 0.04 -0.04 7.74 7.68 2nv3A19 LYS 110 H 0.01 0.19 -0.11 -0.55 8.42 7.96 2nv3A19 LYS 110 HA 0.01 0.11 0.42 -0.75 4.32 4.09 2nv3A19 LYS 110 HB2 0.01 0.05 0.09 -0.04 1.87 1.97 2nv3A19 LYS 110 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 2nv3A19 LYS 110 HG2 0.01 0.02 -0.10 -0.04 1.46 1.34 2nv3A19 LYS 110 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.30 2nv3A19 LYS 110 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 2nv3A19 LYS 110 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2nv3A19 LYS 110 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 2nv3A19 LYS 110 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2nv3A19 SER 111 H 0.01 0.13 -0.28 -0.55 8.46 7.77 2nv3A19 SER 111 HA 0.01 0.03 0.30 -0.75 4.49 4.07 2nv3A19 SER 111 HB2 0.01 -0.01 0.05 -0.04 3.95 3.95 2nv3A19 SER 111 HB3 0.01 0.11 -0.11 -0.04 3.93 3.90 2nv3A19 LYS 112 H 0.01 0.21 -0.74 -0.55 8.42 7.34 2nv3A19 LYS 112 HA 0.00 0.04 0.33 -0.75 4.32 3.93 2nv3A19 LYS 112 HB2 0.00 0.17 0.13 -0.04 1.87 2.13 2nv3A19 LYS 112 HB3 0.00 0.00 -0.07 -0.04 1.79 1.69 2nv3A19 LYS 112 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 2nv3A19 LYS 112 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 2nv3A19 LYS 112 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2nv3A19 LYS 112 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 2nv3A19 LYS 112 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2nv3A19 LYS 112 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2nv3A19 LYS 113 H 0.00 0.41 -0.23 -0.55 8.42 8.04 2nv3A19 LYS 113 HA 0.00 0.07 0.34 -0.75 4.32 3.98 2nv3A19 LYS 113 HB2 0.00 0.02 0.15 -0.04 1.87 1.99 2nv3A19 LYS 113 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 2nv3A19 LYS 113 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.33 2nv3A19 LYS 113 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 2nv3A19 LYS 113 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2nv3A19 LYS 113 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2nv3A19 LYS 113 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 2nv3A19 LYS 113 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2nv3A19 LYS 114 H 0.00 0.32 -0.30 -0.55 8.42 7.88 2nv3A19 LYS 114 HA 0.00 -0.00 0.34 -0.75 4.32 3.91 2nv3A19 LYS 114 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 2nv3A19 LYS 114 HB3 0.00 0.17 0.04 -0.04 1.79 1.97 2nv3A19 LYS 114 HG2 0.00 -0.00 -0.01 -0.04 1.46 1.41 2nv3A19 LYS 114 HG3 0.00 -0.03 0.10 -0.04 1.46 1.49 2nv3A19 LYS 114 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 2nv3A19 LYS 114 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2nv3A19 LYS 114 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 2nv3A19 LYS 114 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2nv3A19 ALA 115 H 0.00 0.39 -0.68 -0.55 8.40 7.56 2nv3A19 ALA 115 HA -0.00 0.09 0.81 -0.75 4.34 4.48 2nv3A19 ALA 115 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 2nv3A19 GLN 116 H 0.00 0.50 -0.48 -0.55 8.47 7.94 2nv3A19 GLN 116 HA -0.00 0.02 0.64 -0.75 4.36 4.26 2nv3A19 GLN 116 HB2 -0.00 0.14 -0.20 -0.04 2.15 2.05 2nv3A19 GLN 116 HB3 0.00 -0.01 0.13 -0.04 2.02 2.11 2nv3A19 GLN 116 HG2 -0.00 0.05 0.08 -0.04 2.40 2.48 2nv3A19 GLN 116 HG3 -0.00 -0.15 0.13 -0.04 2.39 2.33 2nv3A19 GLN 116 HE21 -0.00 -0.09 0.10 -0.04 6.97 6.94 2nv3A19 GLN 116 HE22 -0.00 -0.03 0.05 -0.04 7.69 7.67 2nv3A19 GLN 117 H 0.00 0.17 -0.02 -0.55 8.47 8.07 2nv3A19 GLN 117 HA 0.00 0.14 0.49 -0.75 4.36 4.24 2nv3A19 GLN 117 HB2 0.00 0.10 0.13 -0.04 2.15 2.34 2nv3A19 GLN 117 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2nv3A19 GLN 117 HG2 0.00 -0.01 0.02 -0.04 2.40 2.37 2nv3A19 GLN 117 HG3 0.00 0.01 0.07 -0.04 2.39 2.43 2nv3A19 GLN 117 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2nv3A19 GLN 117 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2nv3A19 ALA 118 H -0.00 0.06 -0.09 -0.55 8.40 7.82 2nv3A19 ALA 118 HA 0.00 0.14 0.47 -0.75 4.34 4.20 2nv3A19 ALA 118 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2nv3A19 ALA 119 H -0.00 0.04 -0.32 -0.55 8.40 7.57 2nv3A19 ALA 119 HA -0.00 0.14 0.60 -0.75 4.34 4.33 2nv3A19 ALA 119 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 2nv3A19 ALA 120 H 0.00 0.36 -0.53 -0.55 8.40 7.68 2nv3A19 ALA 120 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2nv3A19 ALA 120 HB3 0.00 0.04 -0.01 -0.04 1.41 1.40 2nv3A19 ASP 121 H 0.00 0.41 0.07 -0.55 8.40 8.34 2nv3A19 ASP 121 HA 0.00 0.12 0.83 -0.75 4.63 4.83 2nv3A19 ASP 121 HB2 0.00 0.06 0.19 -0.04 2.71 2.92 2nv3A19 ASP 121 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 2nv3A19 THR 122 H 0.00 0.36 0.15 -0.55 8.28 8.24 2nv3A19 THR 122 HA 0.00 0.09 0.56 -0.75 4.39 4.29 2nv3A19 THR 122 HB 0.00 -0.05 -0.10 -0.04 4.32 4.13 2nv3A19 THR 122 HG23 0.00 0.03 0.12 -0.04 1.22 1.33 2nv3A19 GLY 123 H 0.00 0.12 0.13 -0.55 8.43 8.13 2nv3A19 GLY 123 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 2nv3A19 GLY 123 HA3 0.00 0.02 0.54 -0.51 4.01 4.06 2nv3A19 ASN 124 H 0.00 0.01 0.23 -0.55 8.53 8.23 2nv3A19 ASN 124 HA 0.00 0.21 0.80 -0.75 4.76 5.02 2nv3A19 ASN 124 HB2 0.00 -0.08 0.10 -0.04 2.88 2.86 2nv3A19 ASN 124 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 2nv3A19 ASN 124 HD21 0.00 -0.15 -0.31 -0.04 7.03 6.53 2nv3A19 ASN 124 HD22 0.00 0.03 -0.16 -0.04 7.74 7.57 2nv3A19 ASN 125 H 0.00 -0.04 0.20 -0.55 8.53 8.14 2nv3A19 ASN 125 HA 0.00 -0.00 0.45 -0.75 4.76 4.45 2nv3A19 ASN 125 HB2 0.00 -0.07 0.21 -0.04 2.88 2.98 2nv3A19 ASN 125 HB3 0.00 0.05 0.10 -0.04 2.79 2.90 2nv3A19 ASN 125 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 2nv3A19 ASN 125 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 2nv3A19 SER 126 H 0.00 0.09 0.28 -0.55 8.46 8.29 2nv3A19 SER 126 HA 0.00 0.23 0.90 -0.75 4.49 4.87 2nv3A19 SER 126 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2nv3A19 SER 126 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2nv3A19 GLN 127 H 0.00 0.27 0.19 -0.55 8.47 8.39 2nv3A19 GLN 127 HA 0.01 0.15 0.93 -0.75 4.36 4.69 2nv3A19 GLN 127 HB2 0.01 0.08 -0.10 -0.04 2.15 2.09 2nv3A19 GLN 127 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2nv3A19 GLN 127 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2nv3A19 GLN 127 HG3 0.01 -0.17 0.14 -0.04 2.39 2.32 2nv3A19 GLN 127 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 2nv3A19 GLN 127 HE22 0.01 0.04 0.00 -0.04 7.69 7.70 2nv3A19 VAL 128 H 0.01 0.13 0.05 -0.55 8.24 7.88 2nv3A19 VAL 128 HA 0.01 0.24 0.81 -0.75 4.13 4.43 2nv3A19 VAL 128 HB 0.01 0.05 0.16 -0.04 2.12 2.30 2nv3A19 VAL 128 HG13 0.01 0.02 -0.28 -0.04 0.97 0.68 2nv3A19 VAL 128 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 2nv3A19 SER 129 H 0.01 0.07 -0.07 -0.55 8.46 7.92 2nv3A19 SER 129 HA 0.02 -0.02 0.39 -0.75 4.49 4.12 2nv3A19 SER 129 HB2 0.02 0.22 0.10 -0.04 3.95 4.25 2nv3A19 SER 129 HB3 0.02 0.02 0.14 -0.04 3.93 4.08 2nv3A19 GLN 130 H 0.02 0.08 0.02 -0.55 8.47 8.03 2nv3A19 GLN 130 HA 0.02 0.28 0.69 -0.75 4.36 4.59 2nv3A19 GLN 130 HB2 0.01 0.04 0.18 -0.04 2.15 2.33 2nv3A19 GLN 130 HB3 0.01 -0.00 -0.01 -0.04 2.02 1.98 2nv3A19 GLN 130 HG2 0.01 -0.09 0.05 -0.04 2.40 2.33 2nv3A19 GLN 130 HG3 0.01 0.02 -0.09 -0.04 2.39 2.30 2nv3A19 GLN 130 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2nv3A19 GLN 130 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2nv3A19 ASN 131 H 0.04 0.19 -0.55 -0.55 8.53 7.66 2nv3A19 ASN 131 HA 0.05 0.18 0.91 -0.75 4.76 5.14 2nv3A19 ASN 131 HB2 0.04 -0.06 -0.00 -0.04 2.88 2.82 2nv3A19 ASN 131 HB3 0.08 0.04 -0.09 -0.04 2.79 2.79 2nv3A19 ASN 131 HD21 0.03 -0.12 -0.15 -0.04 7.03 6.74 2nv3A19 ASN 131 HD22 0.02 0.04 -0.08 -0.04 7.74 7.69 2nv3A19 TYR 132 H 0.07 0.17 0.02 -0.55 8.29 8.00 2nv3A19 TYR 132 HA 0.00 0.04 0.18 -0.75 4.56 4.03 2nv3A19 TYR 132 HB2 0.00 -0.06 -0.29 -0.04 3.06 2.67 2nv3A19 TYR 132 HB3 0.00 0.12 0.08 -0.04 2.98 3.14 2nv3A19 TYR 132 HD2 0.00 0.00 0.01 -0.04 7.15 7.13 2nv3A19 TYR 132 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81