============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 12 1.000 11.483 46.675 33.749 -99.200 -91.000 PHE 24 1.000 21.903 38.608 36.053 -99.200 -91.000 PHE 34 1.000 -2.632 41.611 20.599 -99.200 -91.000 TYR 37 0.840 -2.638 35.710 17.103 -99.200 -91.000 HIS 42 0.900 -6.143 23.288 26.568 -99.200 -91.000 HIS 49 0.900 11.090 28.146 35.674 -99.200 -91.000 TYR 54 0.840 11.298 41.701 24.627 -99.200 -91.000 TRP 55 1.040 9.892 44.366 16.458 -99.200 -91.000 TRP6 55 1.020 11.183 43.006 15.019 -99.200 -91.000 PHE 77 1.000 24.156 38.888 13.407 -99.200 -91.000 TRP 107 1.040 13.461 35.549 36.721 -99.200 -91.000 TRP6 107 1.020 13.451 33.183 36.692 -99.200 -91.000 TYR 122 0.840 14.097 26.524 30.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nv4A1 ILE 2 HA -0.08 -0.08 0.20 -0.75 4.18 3.46 2nv4A1 ILE 2 HB -0.03 -0.03 -0.02 -0.04 1.89 1.76 2nv4A1 ILE 2 HG12 -0.02 -0.02 0.03 -0.04 1.49 1.43 2nv4A1 ILE 2 HG13 -0.02 -0.02 0.00 -0.04 1.21 1.13 2nv4A1 ILE 2 HG23 -0.06 0.03 -0.10 -0.04 0.93 0.76 2nv4A1 ILE 2 HD13 -0.03 -0.00 0.03 -0.04 0.88 0.83 2nv4A1 LEU 3 H -0.18 0.08 0.08 -0.55 8.37 7.80 2nv4A1 LEU 3 HA -0.08 0.13 0.71 -0.75 4.35 4.35 2nv4A1 LEU 3 HB2 -0.33 -0.03 0.05 -0.04 1.64 1.29 2nv4A1 LEU 3 HB3 -0.15 0.04 -0.10 -0.04 1.64 1.39 2nv4A1 LEU 3 HG -0.15 -0.02 -0.06 -0.04 1.64 1.37 2nv4A1 LEU 3 HD13 -0.24 -0.00 -0.10 -0.04 0.93 0.54 2nv4A1 LEU 3 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.76 2nv4A1 LYS 4 H -0.07 0.20 0.14 -0.55 8.42 8.14 2nv4A1 LYS 4 HA -0.01 0.20 0.93 -0.75 4.32 4.69 2nv4A1 LYS 4 HB2 0.11 0.04 -0.01 -0.04 1.87 1.97 2nv4A1 LYS 4 HB3 0.04 -0.00 0.00 -0.04 1.79 1.79 2nv4A1 LYS 4 HG2 -0.02 0.02 0.11 -0.04 1.46 1.53 2nv4A1 LYS 4 HG3 -0.08 -0.00 0.09 -0.04 1.46 1.43 2nv4A1 LYS 4 HD2 0.22 -0.02 -0.01 -0.04 1.69 1.83 2nv4A1 LYS 4 HD3 0.07 0.01 -0.01 -0.04 1.68 1.70 2nv4A1 LYS 4 HE2 0.03 0.04 0.03 -0.04 2.99 3.04 2nv4A1 LYS 4 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 2nv4A1 PRO 5 HA -0.01 0.22 0.60 -0.51 4.44 4.74 2nv4A1 PRO 5 HB2 0.27 0.00 0.12 -0.04 2.28 2.63 2nv4A1 PRO 5 HB3 0.08 0.03 0.15 -0.04 2.02 2.23 2nv4A1 PRO 5 HG2 0.28 -0.03 0.14 -0.04 2.03 2.38 2nv4A1 PRO 5 HG3 0.13 0.03 0.11 -0.04 2.03 2.26 2nv4A1 PRO 5 HD2 0.05 0.06 0.26 -0.04 3.68 4.00 2nv4A1 PRO 5 HD3 -0.02 0.19 0.13 -0.04 3.65 3.91 2nv4A1 ILE 6 H -0.13 0.53 0.32 -0.55 8.25 8.43 2nv4A1 ILE 6 HA -0.12 0.14 0.83 -0.75 4.18 4.28 2nv4A1 ILE 6 HB -0.28 -0.10 0.10 -0.04 1.89 1.57 2nv4A1 ILE 6 HG12 -0.14 0.15 -0.36 -0.04 1.49 1.10 2nv4A1 ILE 6 HG13 -0.16 -0.08 -0.48 -0.04 1.21 0.45 2nv4A1 ILE 6 HG23 -0.69 0.06 0.01 -0.04 0.93 0.26 2nv4A1 ILE 6 HD13 -0.09 -0.01 -0.25 -0.04 0.88 0.49 2nv4A1 GLY 7 H -0.35 0.30 0.11 -0.55 8.43 7.94 2nv4A1 GLY 7 HA2 -1.60 0.04 0.49 -0.51 4.01 2.43 2nv4A1 GLY 7 HA3 -0.45 0.06 0.38 -0.51 4.01 3.49 2nv4A1 VAL 8 H -0.26 0.56 0.31 -0.55 8.24 8.30 2nv4A1 VAL 8 HA -0.03 0.21 0.96 -0.75 4.13 4.52 2nv4A1 VAL 8 HB 0.14 -0.03 -0.14 -0.04 2.12 2.05 2nv4A1 VAL 8 HG13 0.05 -0.01 -0.09 -0.04 0.97 0.89 2nv4A1 VAL 8 HG23 0.07 0.06 -0.07 -0.04 0.95 0.97 2nv4A1 VAL 9 H -0.01 0.74 0.12 -0.55 8.24 8.54 2nv4A1 VAL 9 HA -0.06 0.25 1.05 -0.75 4.13 4.62 2nv4A1 VAL 9 HB -0.07 0.02 0.03 -0.04 2.12 2.06 2nv4A1 VAL 9 HG13 -0.11 -0.03 -0.28 -0.04 0.97 0.51 2nv4A1 VAL 9 HG23 -0.12 0.01 -0.22 -0.04 0.95 0.58 2nv4A1 LYS 10 H -0.06 0.74 0.37 -0.55 8.42 8.92 2nv4A1 LYS 10 HA -0.04 0.07 0.93 -0.75 4.32 4.53 2nv4A1 LYS 10 HB2 -0.02 0.03 -0.03 -0.04 1.87 1.80 2nv4A1 LYS 10 HB3 -0.05 -0.04 0.17 -0.04 1.79 1.83 2nv4A1 LYS 10 HG2 -0.06 0.03 -0.17 -0.04 1.46 1.22 2nv4A1 LYS 10 HG3 -0.03 0.02 0.05 -0.04 1.46 1.46 2nv4A1 LYS 10 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 2nv4A1 LYS 10 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 2nv4A1 LYS 10 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 2nv4A1 LYS 10 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2nv4A1 SER 11 H -0.08 0.22 0.19 -0.55 8.46 8.24 2nv4A1 SER 11 HA -0.21 0.23 0.74 -0.75 4.49 4.49 2nv4A1 SER 11 HB2 -0.54 0.06 0.09 -0.04 3.95 3.52 2nv4A1 SER 11 HB3 -0.16 -0.01 -0.25 -0.04 3.93 3.47 2nv4A1 PRO 12 HA -0.15 0.16 0.69 -0.51 4.44 4.64 2nv4A1 PRO 12 HB2 -0.14 0.01 0.13 -0.04 2.28 2.25 2nv4A1 PRO 12 HB3 -0.17 0.03 0.09 -0.04 2.02 1.94 2nv4A1 PRO 12 HG2 -0.99 0.04 -0.05 -0.04 2.03 0.99 2nv4A1 PRO 12 HG3 -0.32 -0.00 0.07 -0.04 2.03 1.74 2nv4A1 PRO 12 HD2 -0.82 0.11 0.14 -0.04 3.68 3.07 2nv4A1 PRO 12 HD3 -0.33 0.29 0.18 -0.04 3.65 3.76 2nv4A1 PHE 13 H -0.39 0.11 -0.44 -0.55 8.34 7.06 2nv4A1 PHE 13 HA 0.01 0.15 0.74 -0.75 4.62 4.76 2nv4A1 PHE 13 HB2 -0.01 0.02 -0.04 -0.04 3.15 3.08 2nv4A1 PHE 13 HB3 0.01 -0.01 -0.21 -0.04 3.06 2.81 2nv4A1 PHE 13 HD2 -0.01 0.15 -0.34 -0.04 7.28 7.04 2nv4A1 PHE 13 HE2 0.01 0.09 -0.05 -0.04 7.38 7.39 2nv4A1 PHE 13 HZ 0.03 -0.05 -0.04 -0.04 7.32 7.22 2nv4A1 LYS 14 H 0.11 0.19 0.10 -0.55 8.42 8.27 2nv4A1 LYS 14 HA 0.06 0.15 0.65 -0.75 4.32 4.42 2nv4A1 LYS 14 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 2nv4A1 LYS 14 HB3 0.04 0.03 0.02 -0.04 1.79 1.83 2nv4A1 LYS 14 HG2 0.03 0.05 -0.06 -0.04 1.46 1.44 2nv4A1 LYS 14 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 2nv4A1 LYS 14 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2nv4A1 LYS 14 HD3 0.02 0.01 -0.10 -0.04 1.68 1.56 2nv4A1 LYS 14 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2nv4A1 LYS 14 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2nv4A1 THR 15 H 0.08 0.07 0.10 -0.55 8.28 7.97 2nv4A1 THR 15 HA 0.04 0.35 1.02 -0.75 4.39 5.05 2nv4A1 THR 15 HB 0.02 -0.02 0.11 -0.04 4.32 4.38 2nv4A1 THR 15 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 2nv4A1 GLN 16 H 0.02 0.24 0.14 -0.55 8.47 8.32 2nv4A1 GLN 16 HA 0.00 0.12 0.30 -0.75 4.36 4.02 2nv4A1 GLN 16 HB2 0.00 -0.03 0.06 -0.04 2.15 2.14 2nv4A1 GLN 16 HB3 -0.01 0.08 0.05 -0.04 2.02 2.09 2nv4A1 GLN 16 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 2nv4A1 GLN 16 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 2nv4A1 GLN 16 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 2nv4A1 GLN 16 HE22 0.00 0.04 0.02 -0.04 7.69 7.72 2nv4A1 ASN 17 H 0.01 -0.04 -0.51 -0.55 8.53 7.44 2nv4A1 ASN 17 HA -0.01 0.16 0.46 -0.75 4.76 4.62 2nv4A1 ASN 17 HB2 0.00 -0.04 0.03 -0.04 2.88 2.83 2nv4A1 ASN 17 HB3 0.01 -0.03 -0.04 -0.04 2.79 2.69 2nv4A1 ASN 17 HD21 0.00 0.00 0.00 -0.04 7.03 7.00 2nv4A1 ASN 17 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 2nv4A1 ASP 18 H 0.02 0.63 -0.21 -0.55 8.40 8.30 2nv4A1 ASP 18 HA 0.02 0.19 0.82 -0.75 4.63 4.91 2nv4A1 ASP 18 HB2 0.13 -0.07 0.12 -0.04 2.71 2.85 2nv4A1 ASP 18 HB3 0.16 0.06 0.09 -0.04 2.70 2.96 2nv4A1 ALA 19 H -0.08 0.15 -0.10 -0.55 8.40 7.82 2nv4A1 ALA 19 HA -1.29 0.05 0.42 -0.75 4.34 2.76 2nv4A1 ALA 19 HB3 -0.25 0.01 -0.11 -0.04 1.41 1.02 2nv4A1 PRO 20 HA -0.12 0.09 0.44 -0.51 4.44 4.34 2nv4A1 PRO 20 HB2 -0.02 0.01 -0.23 -0.04 2.28 2.00 2nv4A1 PRO 20 HB3 -0.08 0.04 -0.02 -0.04 2.02 1.91 2nv4A1 PRO 20 HG2 -0.17 -0.03 -0.27 -0.04 2.03 1.52 2nv4A1 PRO 20 HG3 -0.09 0.02 -0.09 -0.04 2.03 1.82 2nv4A1 PRO 20 HD2 -1.38 0.07 0.09 -0.04 3.68 2.41 2nv4A1 PRO 20 HD3 -1.12 0.13 0.10 -0.04 3.65 2.72 2nv4A1 ARG 21 H -0.02 0.11 0.09 -0.55 8.46 8.09 2nv4A1 ARG 21 HA -0.02 0.10 0.38 -0.75 4.34 4.04 2nv4A1 ARG 21 HB2 -0.01 0.02 0.14 -0.04 1.90 2.02 2nv4A1 ARG 21 HB3 0.05 -0.09 0.12 -0.04 1.80 1.85 2nv4A1 ARG 21 HG2 0.03 0.01 -0.14 -0.04 1.67 1.53 2nv4A1 ARG 21 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 2nv4A1 ARG 21 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2nv4A1 ARG 21 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 2nv4A1 GLN 22 H 0.09 0.11 -0.16 -0.55 8.47 7.97 2nv4A1 GLN 22 HA 0.00 0.24 0.78 -0.75 4.36 4.62 2nv4A1 GLN 22 HB2 0.26 -0.04 0.06 -0.04 2.15 2.39 2nv4A1 GLN 22 HB3 -0.14 -0.08 0.01 -0.04 2.02 1.77 2nv4A1 GLN 22 HG2 0.07 -0.01 -0.34 -0.04 2.40 2.08 2nv4A1 GLN 22 HG3 0.09 -0.01 -0.04 -0.04 2.39 2.40 2nv4A1 GLN 22 HE21 -0.00 0.07 0.07 -0.04 6.97 7.06 2nv4A1 GLN 22 HE22 0.01 -0.07 -0.02 -0.04 7.69 7.57 2nv4A1 GLY 23 H 0.00 0.25 -0.01 -0.55 8.43 8.13 2nv4A1 GLY 23 HA2 0.06 0.05 0.12 -0.51 4.01 3.72 2nv4A1 GLY 23 HA3 0.09 0.21 -0.13 -0.51 4.01 3.67 2nv4A1 ARG 24 H -0.29 0.05 -0.37 -0.55 8.46 7.30 2nv4A1 ARG 24 HA -0.67 0.11 0.48 -0.75 4.34 3.50 2nv4A1 ARG 24 HB2 -0.61 0.03 0.12 -0.04 1.90 1.39 2nv4A1 ARG 24 HB3 -1.02 -0.03 0.02 -0.04 1.80 0.73 2nv4A1 ARG 24 HG2 -0.76 -0.02 -0.01 -0.04 1.67 0.84 2nv4A1 ARG 24 HG3 -0.87 0.01 -0.13 -0.04 1.67 0.65 2nv4A1 ARG 24 HD2 -1.09 -0.02 0.04 -0.04 3.22 2.10 2nv4A1 ARG 24 HD3 -2.03 0.04 0.14 -0.04 3.22 1.32 2nv4A1 PHE 25 H -0.24 0.42 -0.28 -0.55 8.34 7.69 2nv4A1 PHE 25 HA -0.06 0.18 0.75 -0.75 4.62 4.73 2nv4A1 PHE 25 HB2 -0.04 0.02 0.09 -0.04 3.15 3.18 2nv4A1 PHE 25 HB3 -0.03 -0.02 0.18 -0.04 3.06 3.14 2nv4A1 PHE 25 HD2 -0.07 0.02 -0.01 -0.04 7.28 7.17 2nv4A1 PHE 25 HE2 -0.08 0.01 -0.04 -0.04 7.38 7.23 2nv4A1 PHE 25 HZ -0.08 0.01 -0.03 -0.04 7.32 7.18 2nv4A1 SER 26 H 0.11 0.50 -0.39 -0.55 8.46 8.13 2nv4A1 SER 26 HA 0.14 0.14 0.93 -0.75 4.49 4.94 2nv4A1 SER 26 HB2 0.10 0.01 -0.09 -0.04 3.95 3.93 2nv4A1 SER 26 HB3 0.17 0.12 0.06 -0.04 3.93 4.23 2nv4A1 ASP 27 H 0.13 0.13 0.15 -0.55 8.40 8.27 2nv4A1 ASP 27 HA 0.17 0.22 0.77 -0.75 4.63 5.03 2nv4A1 ASP 27 HB2 0.08 -0.02 0.06 -0.04 2.71 2.79 2nv4A1 ASP 27 HB3 0.08 0.01 0.13 -0.04 2.70 2.87 2nv4A1 ALA 28 H 0.18 -0.02 -0.11 -0.55 8.40 7.90 2nv4A1 ALA 28 HA 0.04 0.02 0.42 -0.75 4.34 4.07 2nv4A1 ALA 28 HB3 0.18 0.02 0.05 -0.04 1.41 1.61 2nv4A1 VAL 29 H -0.06 0.08 0.23 -0.55 8.24 7.95 2nv4A1 VAL 29 HA -0.06 0.32 1.01 -0.75 4.13 4.65 2nv4A1 VAL 29 HB -0.06 -0.08 0.18 -0.04 2.12 2.11 2nv4A1 VAL 29 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.76 2nv4A1 VAL 29 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 2nv4A1 SER 30 H -0.08 0.72 0.42 -0.55 8.46 8.98 2nv4A1 SER 30 HA -0.14 0.20 1.07 -0.75 4.49 4.87 2nv4A1 SER 30 HB2 -0.05 -0.08 -0.05 -0.04 3.95 3.73 2nv4A1 SER 30 HB3 -0.08 0.02 -0.03 -0.04 3.93 3.80 2nv4A1 GLU 31 H -0.09 0.87 0.44 -0.55 8.60 9.27 2nv4A1 GLU 31 HA -0.06 0.41 1.24 -0.75 4.29 5.12 2nv4A1 GLU 31 HB2 -0.06 -0.01 -0.06 -0.04 2.09 1.92 2nv4A1 GLU 31 HB3 -0.05 -0.03 0.17 -0.04 1.99 2.03 2nv4A1 GLU 31 HG2 -0.04 -0.04 -0.33 -0.04 2.34 1.89 2nv4A1 GLU 31 HG3 -0.04 0.01 -0.13 -0.04 2.34 2.14 2nv4A1 ILE 32 H -0.05 0.64 0.32 -0.55 8.25 8.61 2nv4A1 ILE 32 HA -0.06 0.23 0.95 -0.75 4.18 4.55 2nv4A1 ILE 32 HB -0.04 -0.05 0.15 -0.04 1.89 1.90 2nv4A1 ILE 32 HG12 -0.05 0.04 -0.20 -0.04 1.49 1.24 2nv4A1 ILE 32 HG13 -0.05 -0.04 -0.34 -0.04 1.21 0.74 2nv4A1 ILE 32 HG23 -0.05 0.00 -0.26 -0.04 0.93 0.57 2nv4A1 ILE 32 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 2nv4A1 ALA 33 H -0.07 0.61 0.21 -0.55 8.40 8.62 2nv4A1 ALA 33 HA -0.03 0.21 1.03 -0.75 4.34 4.80 2nv4A1 ALA 33 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.42 2nv4A1 ILE 34 H -0.04 0.65 0.31 -0.55 8.25 8.63 2nv4A1 ILE 34 HA -0.23 0.10 0.80 -0.75 4.18 4.09 2nv4A1 ILE 34 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2nv4A1 ILE 34 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.32 2nv4A1 ILE 34 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.02 2nv4A1 ILE 34 HG23 0.06 0.09 -0.15 -0.04 0.93 0.89 2nv4A1 ILE 34 HD13 -0.09 -0.01 -0.28 -0.04 0.88 0.45 2nv4A1 PHE 35 H -0.21 0.57 0.21 -0.55 8.34 8.35 2nv4A1 PHE 35 HA 0.05 0.05 0.44 -0.75 4.62 4.41 2nv4A1 PHE 35 HB2 0.26 0.04 0.04 -0.04 3.15 3.45 2nv4A1 PHE 35 HB3 0.04 -0.10 0.05 -0.04 3.06 3.01 2nv4A1 PHE 35 HD2 0.16 0.08 -0.09 -0.04 7.28 7.38 2nv4A1 PHE 35 HE2 0.06 0.05 -0.13 -0.04 7.38 7.31 2nv4A1 PHE 35 HZ 0.05 0.05 -0.14 -0.04 7.32 7.23 2nv4A1 ASP 36 H 0.15 0.18 0.20 -0.55 8.40 8.38 2nv4A1 ASP 36 HA 0.06 0.08 0.42 -0.75 4.63 4.44 2nv4A1 ASP 36 HB2 0.01 -0.01 0.15 -0.04 2.71 2.81 2nv4A1 ASP 36 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 2nv4A1 GLU 37 H -0.06 0.10 -0.22 -0.55 8.60 7.88 2nv4A1 GLU 37 HA -0.13 0.09 0.43 -0.75 4.29 3.93 2nv4A1 GLU 37 HB2 -0.37 0.05 0.12 -0.04 2.09 1.85 2nv4A1 GLU 37 HB3 -0.19 -0.02 0.08 -0.04 1.99 1.81 2nv4A1 GLU 37 HG2 -1.11 0.08 -0.18 -0.04 2.34 1.08 2nv4A1 GLU 37 HG3 -0.48 0.06 -0.03 -0.04 2.34 1.84 2nv4A1 TYR 38 H 0.05 0.52 -0.41 -0.55 8.29 7.90 2nv4A1 TYR 38 HA 0.04 0.18 0.88 -0.75 4.56 4.90 2nv4A1 TYR 38 HB2 0.05 0.13 0.07 -0.04 3.06 3.27 2nv4A1 TYR 38 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 2nv4A1 TYR 38 HD2 0.13 -0.01 0.05 -0.04 7.15 7.28 2nv4A1 TYR 38 HE2 0.13 0.07 -0.01 -0.04 6.85 7.01 2nv4A1 ALA 39 H 0.09 0.24 -0.02 -0.55 8.40 8.17 2nv4A1 ALA 39 HA 0.07 0.05 0.29 -0.75 4.34 4.00 2nv4A1 ALA 39 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 2nv4A1 ASP 40 H 0.06 0.17 -0.48 -0.55 8.40 7.60 2nv4A1 ASP 40 HA 0.06 0.03 0.40 -0.75 4.63 4.37 2nv4A1 ASP 40 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 2nv4A1 ASP 40 HB3 0.04 0.08 -0.04 -0.04 2.70 2.73 2nv4A1 GLY 41 H 0.09 0.81 -0.34 -0.55 8.43 8.44 2nv4A1 GLY 41 HA2 0.07 0.08 0.58 -0.51 4.01 4.23 2nv4A1 GLY 41 HA3 0.07 0.06 0.32 -0.51 4.01 3.95 2nv4A1 LEU 42 H 0.07 0.44 -0.27 -0.55 8.37 8.06 2nv4A1 LEU 42 HA 0.03 0.15 0.58 -0.75 4.35 4.36 2nv4A1 LEU 42 HB2 0.04 0.18 0.09 -0.04 1.64 1.91 2nv4A1 LEU 42 HB3 0.01 -0.13 0.08 -0.04 1.64 1.57 2nv4A1 LEU 42 HG 0.01 -0.03 -0.08 -0.04 1.64 1.50 2nv4A1 LEU 42 HD13 0.04 0.01 -0.12 -0.04 0.93 0.82 2nv4A1 LEU 42 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2nv4A1 HIS 43 H 0.15 0.27 -0.38 -0.55 8.41 7.91 2nv4A1 HIS 43 HA 0.01 -0.09 0.35 -0.75 4.63 4.14 2nv4A1 HIS 43 HB2 0.01 0.07 0.13 -0.04 3.26 3.44 2nv4A1 HIS 43 HB3 0.01 0.06 0.10 -0.04 3.20 3.33 2nv4A1 HIS 43 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 2nv4A1 HIS 43 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 2nv4A1 LYS 44 H -0.29 0.07 0.24 -0.55 8.42 7.89 2nv4A1 LYS 44 HA -0.20 -0.04 0.36 -0.75 4.32 3.68 2nv4A1 LYS 44 HB2 -0.05 0.44 0.10 -0.04 1.87 2.32 2nv4A1 LYS 44 HB3 -0.06 -0.04 0.23 -0.04 1.79 1.88 2nv4A1 LYS 44 HG2 -0.72 -0.07 -0.12 -0.04 1.46 0.51 2nv4A1 LYS 44 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.36 2nv4A1 LYS 44 HD2 -0.06 0.02 0.04 -0.04 1.69 1.64 2nv4A1 LYS 44 HD3 -0.14 -0.04 0.05 -0.04 1.68 1.51 2nv4A1 LYS 44 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 2nv4A1 LYS 44 HE3 -0.04 0.00 0.00 -0.04 2.99 2.91 2nv4A1 ILE 45 H -0.05 0.57 0.04 -0.55 8.25 8.26 2nv4A1 ILE 45 HA -0.01 0.11 0.41 -0.75 4.18 3.93 2nv4A1 ILE 45 HB -0.00 0.14 0.05 -0.04 1.89 2.04 2nv4A1 ILE 45 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 2nv4A1 ILE 45 HG13 0.00 -0.02 0.01 -0.04 1.21 1.17 2nv4A1 ILE 45 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2nv4A1 ILE 45 HD13 0.00 0.00 -0.10 -0.04 0.88 0.74 2nv4A1 GLU 46 H -0.06 0.03 -0.20 -0.55 8.60 7.82 2nv4A1 GLU 46 HA -0.05 0.14 0.36 -0.75 4.29 3.98 2nv4A1 GLU 46 HB2 -0.04 0.04 0.08 -0.04 2.09 2.13 2nv4A1 GLU 46 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.97 2nv4A1 GLU 46 HG2 -0.06 0.06 -0.19 -0.04 2.34 2.11 2nv4A1 GLU 46 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.23 2nv4A1 ASN 47 H -0.04 0.26 -0.83 -0.55 8.53 7.37 2nv4A1 ASN 47 HA -0.03 0.08 0.57 -0.75 4.76 4.62 2nv4A1 ASN 47 HB2 -0.02 0.26 0.09 -0.04 2.88 3.16 2nv4A1 ASN 47 HB3 -0.01 -0.06 0.10 -0.04 2.79 2.78 2nv4A1 ASN 47 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.93 2nv4A1 ASN 47 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 2nv4A1 LEU 48 H -0.03 0.62 -0.22 -0.55 8.37 8.19 2nv4A1 LEU 48 HA 0.00 0.10 0.91 -0.75 4.35 4.61 2nv4A1 LEU 48 HB2 -0.01 0.14 0.06 -0.04 1.64 1.80 2nv4A1 LEU 48 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 2nv4A1 LEU 48 HG 0.03 -0.04 0.01 -0.04 1.64 1.60 2nv4A1 LEU 48 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 2nv4A1 LEU 48 HD23 0.00 -0.06 -0.02 -0.04 0.89 0.76 2nv4A1 ARG 49 H -0.03 0.04 0.23 -0.55 8.46 8.14 2nv4A1 ARG 49 HA -0.20 0.26 0.87 -0.75 4.34 4.52 2nv4A1 ARG 49 HB2 -0.14 0.04 0.04 -0.04 1.90 1.80 2nv4A1 ARG 49 HB3 -0.21 -0.06 0.17 -0.04 1.80 1.65 2nv4A1 ARG 49 HG2 -0.25 -0.03 0.01 -0.04 1.67 1.36 2nv4A1 ARG 49 HG3 -1.27 -0.04 -0.13 -0.04 1.67 0.19 2nv4A1 ARG 49 HD2 -0.28 -0.04 0.04 -0.04 3.22 2.90 2nv4A1 ARG 49 HD3 -0.32 0.08 0.23 -0.04 3.22 3.17 2nv4A1 HIS 50 H 0.03 0.05 0.24 -0.55 8.41 8.19 2nv4A1 HIS 50 HA -0.03 0.36 1.24 -0.75 4.63 5.44 2nv4A1 HIS 50 HB2 0.19 -0.07 0.11 -0.04 3.26 3.46 2nv4A1 HIS 50 HB3 -0.12 0.07 0.03 -0.04 3.20 3.14 2nv4A1 HIS 50 HD2 -0.08 0.06 -0.18 -0.04 6.97 6.72 2nv4A1 HIS 50 HE1 0.09 -0.00 -0.04 -0.04 7.75 7.76 2nv4A1 ILE 51 H 0.10 0.59 0.33 -0.55 8.25 8.72 2nv4A1 ILE 51 HA 0.16 0.03 0.97 -0.75 4.18 4.58 2nv4A1 ILE 51 HB 0.06 0.09 0.02 -0.04 1.89 2.02 2nv4A1 ILE 51 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 2nv4A1 ILE 51 HG13 0.04 -0.07 -0.22 -0.04 1.21 0.92 2nv4A1 ILE 51 HG23 0.04 -0.02 -0.24 -0.04 0.93 0.68 2nv4A1 ILE 51 HD13 0.00 0.00 -0.20 -0.04 0.88 0.64 2nv4A1 ILE 52 H 0.11 0.73 0.26 -0.55 8.25 8.80 2nv4A1 ILE 52 HA 0.11 0.25 1.12 -0.75 4.18 4.91 2nv4A1 ILE 52 HB 0.10 -0.06 0.01 -0.04 1.89 1.89 2nv4A1 ILE 52 HG12 0.18 0.03 -0.12 -0.04 1.49 1.54 2nv4A1 ILE 52 HG13 0.24 -0.11 -0.31 -0.04 1.21 0.99 2nv4A1 ILE 52 HG23 0.08 0.01 -0.24 -0.04 0.93 0.74 2nv4A1 ILE 52 HD13 0.15 0.01 -0.10 -0.04 0.88 0.89 2nv4A1 VAL 53 H 0.10 0.82 0.35 -0.55 8.24 8.96 2nv4A1 VAL 53 HA 0.08 0.26 1.12 -0.75 4.13 4.83 2nv4A1 VAL 53 HB 0.12 -0.05 0.03 -0.04 2.12 2.19 2nv4A1 VAL 53 HG13 0.13 -0.00 -0.27 -0.04 0.97 0.79 2nv4A1 VAL 53 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 2nv4A1 LEU 54 H 0.09 0.67 0.31 -0.55 8.37 8.89 2nv4A1 LEU 54 HA 0.06 0.46 1.06 -0.75 4.35 5.18 2nv4A1 LEU 54 HB2 0.06 -0.14 0.15 -0.04 1.64 1.67 2nv4A1 LEU 54 HB3 0.06 0.06 -0.01 -0.04 1.64 1.71 2nv4A1 LEU 54 HG 0.04 0.07 -0.12 -0.04 1.64 1.59 2nv4A1 LEU 54 HD13 0.05 -0.06 -0.37 -0.04 0.93 0.51 2nv4A1 LEU 54 HD23 0.04 0.00 -0.11 -0.04 0.89 0.77 2nv4A1 TYR 55 H -0.07 0.66 0.32 -0.55 8.29 8.65 2nv4A1 TYR 55 HA 0.10 0.01 1.03 -0.75 4.56 4.95 2nv4A1 TYR 55 HB2 0.09 0.29 0.11 -0.04 3.06 3.50 2nv4A1 TYR 55 HB3 0.05 -0.10 -0.16 -0.04 2.98 2.73 2nv4A1 TYR 55 HD2 0.05 0.13 -0.18 -0.04 7.15 7.11 2nv4A1 TYR 55 HE2 0.02 -0.01 -0.17 -0.04 6.85 6.65 2nv4A1 TRP 56 H 0.44 0.64 0.18 -0.55 7.97 8.69 2nv4A1 TRP 56 HA -0.03 0.35 0.88 -0.75 4.62 5.06 2nv4A1 TRP 56 HB2 0.04 -0.07 -0.09 -0.04 3.23 3.07 2nv4A1 TRP 56 HB3 0.07 -0.01 0.08 -0.04 3.23 3.34 2nv4A1 TRP 56 HD1 0.05 -0.02 -0.18 -0.04 7.22 7.03 2nv4A1 TRP 56 HE1 0.03 -0.01 0.03 -0.04 10.20 10.20 2nv4A1 TRP 56 HE3 -0.01 -0.04 -0.20 -0.04 7.59 7.31 2nv4A1 TRP 56 HZ2 0.01 -0.00 0.03 -0.04 7.44 7.44 2nv4A1 TRP 56 HZ3 -0.00 -0.03 -0.20 -0.04 7.13 6.86 2nv4A1 TRP 56 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 2nv4A1 ASP 58 HA 0.11 0.00 0.29 -0.75 4.63 4.28 2nv4A1 ASP 58 HB2 0.20 -0.02 0.01 -0.04 2.71 2.86 2nv4A1 ASP 58 HB3 0.40 0.01 -0.07 -0.04 2.70 3.01 2nv4A1 LYS 59 H 0.02 0.17 0.14 -0.55 8.42 8.20 2nv4A1 LYS 59 HA 0.03 0.19 0.76 -0.75 4.32 4.54 2nv4A1 LYS 59 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 2nv4A1 LYS 59 HB3 0.02 -0.05 0.17 -0.04 1.79 1.90 2nv4A1 LYS 59 HG2 0.05 0.04 0.05 -0.04 1.46 1.56 2nv4A1 LYS 59 HG3 0.04 -0.04 0.05 -0.04 1.46 1.46 2nv4A1 LYS 59 HD2 0.04 -0.04 0.02 -0.04 1.69 1.66 2nv4A1 LYS 59 HD3 0.06 0.07 -0.17 -0.04 1.68 1.60 2nv4A1 LYS 59 HE2 0.07 0.05 -0.03 -0.04 2.99 3.04 2nv4A1 LYS 59 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 2nv4A1 ALA 60 H -0.10 0.16 -0.27 -0.55 8.40 7.64 2nv4A1 ALA 60 HA -0.06 0.01 0.55 -0.75 4.34 4.09 2nv4A1 ALA 60 HB3 -0.16 0.02 -0.12 -0.04 1.41 1.11 2nv4A1 SER 61 H -0.06 0.05 0.12 -0.55 8.46 8.03 2nv4A1 SER 61 HA -0.02 0.12 0.55 -0.75 4.49 4.38 2nv4A1 SER 61 HB2 -0.03 0.07 0.10 -0.04 3.95 4.05 2nv4A1 SER 61 HB3 -0.05 -0.02 0.13 -0.04 3.93 3.95 2nv4A1 ARG 62 H -0.01 0.14 0.17 -0.55 8.46 8.20 2nv4A1 ARG 62 HA -0.05 0.42 0.71 -0.75 4.34 4.68 2nv4A1 ARG 62 HB2 0.04 -0.09 0.09 -0.04 1.90 1.90 2nv4A1 ARG 62 HB3 0.04 0.14 0.24 -0.04 1.80 2.18 2nv4A1 ARG 62 HG2 -0.06 0.11 -0.08 -0.04 1.67 1.60 2nv4A1 ARG 62 HG3 0.02 0.02 0.03 -0.04 1.67 1.69 2nv4A1 ARG 62 HD2 0.26 -0.00 0.05 -0.04 3.22 3.48 2nv4A1 ARG 62 HD3 0.14 -0.09 0.06 -0.04 3.22 3.29 2nv4A1 ASP 63 H -0.02 0.01 -0.18 -0.55 8.40 7.66 2nv4A1 ASP 63 HA -0.01 0.29 0.88 -0.75 4.63 5.04 2nv4A1 ASP 63 HB2 -0.01 -0.01 0.14 -0.04 2.71 2.80 2nv4A1 ASP 63 HB3 0.01 0.06 -0.03 -0.04 2.70 2.69 2nv4A1 LYS 64 H -0.05 0.19 -0.33 -0.55 8.42 7.68 2nv4A1 LYS 64 HA -0.05 0.09 0.72 -0.75 4.32 4.33 2nv4A1 LYS 64 HB2 -0.05 -0.07 -0.04 -0.04 1.87 1.66 2nv4A1 LYS 64 HB3 -0.07 0.07 -0.08 -0.04 1.79 1.66 2nv4A1 LYS 64 HG2 -0.07 0.09 -0.17 -0.04 1.46 1.27 2nv4A1 LYS 64 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 2nv4A1 LYS 64 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2nv4A1 LYS 64 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 2nv4A1 LYS 64 HE2 -0.05 0.07 0.06 -0.04 2.99 3.03 2nv4A1 LYS 64 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 2nv4A1 LEU 65 H -0.07 0.07 0.15 -0.55 8.37 7.97 2nv4A1 LEU 65 HA -0.23 0.22 0.86 -0.75 4.35 4.45 2nv4A1 LEU 65 HB2 -0.07 0.02 0.02 -0.04 1.64 1.58 2nv4A1 LEU 65 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.42 2nv4A1 LEU 65 HG -0.12 -0.04 0.02 -0.04 1.64 1.46 2nv4A1 LEU 65 HD13 -0.13 0.02 -0.22 -0.04 0.93 0.56 2nv4A1 LEU 65 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.80 2nv4A1 ARG 66 H -0.08 0.07 0.13 -0.55 8.46 8.03 2nv4A1 ARG 66 HA -0.08 0.29 0.88 -0.75 4.34 4.68 2nv4A1 ARG 66 HB2 -0.04 -0.03 0.06 -0.04 1.90 1.84 2nv4A1 ARG 66 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.65 2nv4A1 ARG 66 HG2 -0.04 0.02 -0.19 -0.04 1.67 1.42 2nv4A1 ARG 66 HG3 -0.05 -0.08 -0.36 -0.04 1.67 1.14 2nv4A1 ARG 66 HD2 -0.02 0.01 -0.09 -0.04 3.22 3.08 2nv4A1 ARG 66 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.09 2nv4A1 VAL 67 H -0.06 0.68 0.27 -0.55 8.24 8.59 2nv4A1 VAL 67 HA -0.04 0.12 0.73 -0.75 4.13 4.19 2nv4A1 VAL 67 HB -0.07 0.03 -0.34 -0.04 2.12 1.70 2nv4A1 VAL 67 HG13 -0.06 0.02 -0.23 -0.04 0.97 0.66 2nv4A1 VAL 67 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.74 2nv4A1 VAL 68 H -0.03 0.19 0.02 -0.55 8.24 7.87 2nv4A1 VAL 68 HA -0.02 0.29 0.79 -0.75 4.13 4.43 2nv4A1 VAL 68 HB -0.02 -0.06 0.03 -0.04 2.12 2.04 2nv4A1 VAL 68 HG13 -0.02 0.07 -0.46 -0.04 0.97 0.53 2nv4A1 VAL 68 HG23 -0.02 -0.02 -0.43 -0.04 0.95 0.44 2nv4A1 PRO 69 HA -0.02 0.05 0.39 -0.51 4.44 4.35 2nv4A1 PRO 69 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 2nv4A1 PRO 69 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2nv4A1 PRO 69 HG2 -0.02 0.06 0.02 -0.04 2.03 2.05 2nv4A1 PRO 69 HG3 -0.02 -0.01 -0.03 -0.04 2.03 1.93 2nv4A1 PRO 69 HD2 -0.02 0.09 0.14 -0.04 3.68 3.85 2nv4A1 PRO 69 HD3 -0.03 0.30 0.07 -0.04 3.65 3.95 2nv4A1 PRO 70 HA -0.02 0.04 0.45 -0.51 4.44 4.40 2nv4A1 PRO 70 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 2nv4A1 PRO 70 HB3 -0.02 0.03 0.14 -0.04 2.02 2.14 2nv4A1 PRO 70 HG2 -0.02 0.03 0.08 -0.04 2.03 2.08 2nv4A1 PRO 70 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2nv4A1 PRO 70 HD2 -0.02 0.05 0.20 -0.04 3.68 3.88 2nv4A1 PRO 70 HD3 -0.02 0.14 0.20 -0.04 3.65 3.92 2nv4A1 GLY 71 H -0.02 0.14 0.17 -0.55 8.43 8.17 2nv4A1 GLY 71 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.82 2nv4A1 GLY 71 HA3 -0.02 0.09 0.52 -0.51 4.01 4.08 2nv4A1 GLU 72 H -0.02 0.49 -0.56 -0.55 8.60 7.97 2nv4A1 GLU 72 HA -0.02 0.06 0.66 -0.75 4.29 4.25 2nv4A1 GLU 72 HB2 -0.02 0.12 -0.08 -0.04 2.09 2.08 2nv4A1 GLU 72 HB3 -0.02 -0.13 0.10 -0.04 1.99 1.91 2nv4A1 GLU 72 HG2 -0.02 0.16 -0.28 -0.04 2.34 2.16 2nv4A1 GLU 72 HG3 -0.02 -0.04 -0.03 -0.04 2.34 2.22 2nv4A1 THR 73 H -0.01 0.00 0.19 -0.55 8.28 7.91 2nv4A1 THR 73 HA -0.01 0.23 0.93 -0.75 4.39 4.79 2nv4A1 THR 73 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 2nv4A1 THR 73 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2nv4A1 GLU 74 H -0.01 -0.00 0.17 -0.55 8.60 8.21 2nv4A1 GLU 74 HA -0.01 0.18 0.91 -0.75 4.29 4.61 2nv4A1 GLU 74 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.11 2nv4A1 GLU 74 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 2nv4A1 GLU 74 HG2 -0.01 -0.10 -0.15 -0.04 2.34 2.04 2nv4A1 GLU 74 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 2nv4A1 GLU 75 H -0.02 0.06 0.11 -0.55 8.60 8.21 2nv4A1 GLU 75 HA -0.02 0.30 0.47 -0.75 4.29 4.28 2nv4A1 GLU 75 HB2 -0.03 -0.05 -0.08 -0.04 2.09 1.89 2nv4A1 GLU 75 HB3 -0.02 -0.00 -0.13 -0.04 1.99 1.80 2nv4A1 GLU 75 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.24 2nv4A1 GLU 75 HG3 -0.02 -0.05 0.06 -0.04 2.34 2.28 2nv4A1 ARG 76 H -0.03 0.56 0.38 -0.55 8.46 8.82 2nv4A1 ARG 76 HA -0.02 0.05 0.59 -0.75 4.34 4.20 2nv4A1 ARG 76 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.93 2nv4A1 ARG 76 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.76 2nv4A1 ARG 76 HG2 -0.02 0.11 0.07 -0.04 1.67 1.79 2nv4A1 ARG 76 HG3 -0.02 0.09 -0.17 -0.04 1.67 1.53 2nv4A1 ARG 76 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2nv4A1 ARG 76 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 2nv4A1 GLY 77 H -0.01 0.11 0.17 -0.55 8.43 8.14 2nv4A1 GLY 77 HA2 -0.09 0.27 0.62 -0.51 4.01 4.30 2nv4A1 GLY 77 HA3 -0.03 -0.01 0.41 -0.51 4.01 3.86 2nv4A1 VAL 78 H -0.28 0.53 0.30 -0.55 8.24 8.24 2nv4A1 VAL 78 HA -0.12 0.05 0.40 -0.75 4.13 3.71 2nv4A1 VAL 78 HB -0.20 0.18 0.04 -0.04 2.12 2.10 2nv4A1 VAL 78 HG13 -0.16 0.01 -0.38 -0.04 0.97 0.40 2nv4A1 VAL 78 HG23 -0.68 0.02 0.09 -0.04 0.95 0.34 2nv4A1 PHE 79 H -0.30 0.03 -0.15 -0.55 8.34 7.36 2nv4A1 PHE 79 HA -0.02 0.20 0.45 -0.75 4.62 4.49 2nv4A1 PHE 79 HB2 -0.01 -0.06 0.02 -0.04 3.15 3.06 2nv4A1 PHE 79 HB3 -0.01 0.05 0.11 -0.04 3.06 3.16 2nv4A1 PHE 79 HD2 -0.01 0.04 0.01 -0.04 7.28 7.28 2nv4A1 PHE 79 HE2 -0.01 0.00 0.01 -0.04 7.38 7.35 2nv4A1 PHE 79 HZ -0.00 0.01 0.03 -0.04 7.32 7.31 2nv4A1 THR 80 H 0.03 0.27 -0.68 -0.55 8.28 7.35 2nv4A1 THR 80 HA 0.05 0.18 0.77 -0.75 4.39 4.64 2nv4A1 THR 80 HB 0.02 -0.02 0.15 -0.04 4.32 4.43 2nv4A1 THR 80 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.14 2nv4A1 THR 81 H 0.02 0.44 -0.37 -0.55 8.28 7.81 2nv4A1 THR 81 HA 0.00 0.19 0.87 -0.75 4.39 4.70 2nv4A1 THR 81 HB -0.02 -0.18 0.18 -0.04 4.32 4.26 2nv4A1 THR 81 HG23 -0.02 0.05 -0.23 -0.04 1.22 0.98 2nv4A1 ARG 82 H -0.01 0.08 0.12 -0.55 8.46 8.09 2nv4A1 ARG 82 HA -0.01 0.26 0.79 -0.75 4.34 4.62 2nv4A1 ARG 82 HB2 -0.01 -0.04 0.05 -0.04 1.90 1.87 2nv4A1 ARG 82 HB3 -0.01 0.03 0.17 -0.04 1.80 1.95 2nv4A1 ARG 82 HG2 0.00 -0.08 -0.21 -0.04 1.67 1.34 2nv4A1 ARG 82 HG3 0.00 -0.04 -0.02 -0.04 1.67 1.57 2nv4A1 ARG 82 HD2 0.00 0.20 -0.10 -0.04 3.22 3.28 2nv4A1 ARG 82 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.05 2nv4A1 SER 83 H -0.04 0.00 -0.09 -0.55 8.46 7.79 2nv4A1 SER 83 HA -0.04 0.06 0.36 -0.75 4.49 4.12 2nv4A1 SER 83 HB2 -0.06 -0.06 0.03 -0.04 3.95 3.82 2nv4A1 SER 83 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.81 2nv4A1 PRO 84 HA -0.11 0.14 0.38 -0.51 4.44 4.35 2nv4A1 PRO 84 HB2 -0.08 -0.05 -0.02 -0.04 2.28 2.10 2nv4A1 PRO 84 HB3 -0.06 0.06 0.08 -0.04 2.02 2.06 2nv4A1 PRO 84 HG2 -0.05 -0.08 0.11 -0.04 2.03 1.97 2nv4A1 PRO 84 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 2nv4A1 PRO 84 HD2 -0.04 0.01 0.23 -0.04 3.68 3.83 2nv4A1 PRO 84 HD3 -0.04 0.23 0.17 -0.04 3.65 3.97 2nv4A1 SER 85 H -0.08 -0.01 -0.20 -0.55 8.46 7.63 2nv4A1 SER 85 HA -0.11 0.19 0.57 -0.75 4.49 4.38 2nv4A1 SER 85 HB2 -0.08 0.02 0.03 -0.04 3.95 3.88 2nv4A1 SER 85 HB3 -0.07 -0.16 0.11 -0.04 3.93 3.77 2nv4A1 ARG 86 H -0.12 0.54 0.25 -0.55 8.46 8.58 2nv4A1 ARG 86 HA -0.16 0.11 0.39 -0.75 4.34 3.93 2nv4A1 ARG 86 HB2 -0.03 -0.09 -0.03 -0.04 1.90 1.71 2nv4A1 ARG 86 HB3 -0.11 0.21 -0.21 -0.04 1.80 1.65 2nv4A1 ARG 86 HG2 -0.14 0.10 -0.39 -0.04 1.67 1.19 2nv4A1 ARG 86 HG3 -0.08 -0.23 -0.78 -0.04 1.67 0.55 2nv4A1 ARG 86 HD2 -0.12 -0.04 -0.10 -0.04 3.22 2.92 2nv4A1 ARG 86 HD3 0.01 -0.06 -0.12 -0.04 3.22 3.00 2nv4A1 PRO 87 HA 0.03 0.29 0.51 -0.51 4.44 4.76 2nv4A1 PRO 87 HB2 0.14 -0.01 0.05 -0.04 2.28 2.42 2nv4A1 PRO 87 HB3 0.09 0.01 0.10 -0.04 2.02 2.19 2nv4A1 PRO 87 HG2 0.24 -0.01 0.06 -0.04 2.03 2.27 2nv4A1 PRO 87 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 2nv4A1 PRO 87 HD2 0.10 0.09 0.14 -0.04 3.68 3.97 2nv4A1 PRO 87 HD3 -0.15 0.15 0.14 -0.04 3.65 3.74 2nv4A1 ASN 88 H 0.05 0.08 -0.40 -0.55 8.53 7.72 2nv4A1 ASN 88 HA 0.11 0.22 0.82 -0.75 4.76 5.15 2nv4A1 ASN 88 HB2 0.11 -0.04 0.11 -0.04 2.88 3.01 2nv4A1 ASN 88 HB3 0.23 -0.00 0.03 -0.04 2.79 3.00 2nv4A1 ASN 88 HD21 0.11 -0.00 -0.09 -0.04 7.03 7.01 2nv4A1 ASN 88 HD22 0.11 -0.03 -0.07 -0.04 7.74 7.70 2nv4A1 PRO 89 HA -0.33 0.17 0.33 -0.51 4.44 4.10 2nv4A1 PRO 89 HB2 -1.06 -0.08 0.22 -0.04 2.28 1.32 2nv4A1 PRO 89 HB3 -0.43 0.07 0.11 -0.04 2.02 1.73 2nv4A1 PRO 89 HG2 -0.34 0.01 -0.11 -0.04 2.03 1.55 2nv4A1 PRO 89 HG3 -0.26 0.12 -0.02 -0.04 2.03 1.84 2nv4A1 PRO 89 HD2 -0.76 0.03 0.08 -0.04 3.68 2.99 2nv4A1 PRO 89 HD3 -0.17 0.32 -0.38 -0.04 3.65 3.38 2nv4A1 ILE 90 H -0.19 0.56 0.39 -0.55 8.25 8.47 2nv4A1 ILE 90 HA -0.13 0.21 0.87 -0.75 4.18 4.38 2nv4A1 ILE 90 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 2nv4A1 ILE 90 HG12 0.38 -0.02 -0.18 -0.04 1.49 1.64 2nv4A1 ILE 90 HG13 0.11 0.11 -0.19 -0.04 1.21 1.20 2nv4A1 ILE 90 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 2nv4A1 ILE 90 HD13 0.14 -0.02 -0.06 -0.04 0.88 0.89 2nv4A1 GLY 91 H -0.56 0.67 0.30 -0.55 8.43 8.30 2nv4A1 GLY 91 HA2 -0.38 0.15 0.65 -0.51 4.01 3.92 2nv4A1 GLY 91 HA3 -1.37 -0.06 0.26 -0.51 4.01 2.33 2nv4A1 LEU 92 H -0.10 0.24 0.17 -0.55 8.37 8.14 2nv4A1 LEU 92 HA 0.02 0.30 1.05 -0.75 4.35 4.96 2nv4A1 LEU 92 HB2 -0.02 0.04 -0.09 -0.04 1.64 1.54 2nv4A1 LEU 92 HB3 -0.01 0.01 0.15 -0.04 1.64 1.75 2nv4A1 LEU 92 HG 0.03 -0.05 -0.30 -0.04 1.64 1.29 2nv4A1 LEU 92 HD13 0.04 0.01 -0.11 -0.04 0.93 0.83 2nv4A1 LEU 92 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2nv4A1 CYS 93 H 0.11 0.62 0.29 -0.55 8.50 8.98 2nv4A1 CYS 93 HA 0.07 0.18 0.94 -0.75 4.58 5.01 2nv4A1 CYS 93 HB2 0.17 -0.07 -0.05 -0.04 2.97 2.98 2nv4A1 CYS 93 HB3 0.14 0.17 -0.16 -0.04 2.97 3.07 2nv4A1 VAL 94 H 0.05 0.23 0.15 -0.55 8.24 8.12 2nv4A1 VAL 94 HA 0.08 0.17 0.84 -0.75 4.13 4.46 2nv4A1 VAL 94 HB -0.06 -0.02 0.16 -0.04 2.12 2.17 2nv4A1 VAL 94 HG13 -0.32 -0.00 -0.12 -0.04 0.97 0.49 2nv4A1 VAL 94 HG23 0.05 -0.00 -0.08 -0.04 0.95 0.88 2nv4A1 VAL 95 H 0.11 0.64 0.29 -0.55 8.24 8.74 2nv4A1 VAL 95 HA 0.31 0.29 1.03 -0.75 4.13 5.01 2nv4A1 VAL 95 HB -0.03 0.03 -0.04 -0.04 2.12 2.03 2nv4A1 VAL 95 HG13 0.11 -0.02 -0.53 -0.04 0.97 0.49 2nv4A1 VAL 95 HG23 0.02 0.00 -0.22 -0.04 0.95 0.71 2nv4A1 GLU 96 H -0.51 0.47 0.30 -0.55 8.60 8.30 2nv4A1 GLU 96 HA -0.24 0.25 1.11 -0.75 4.29 4.66 2nv4A1 GLU 96 HB2 -1.45 -0.03 0.01 -0.04 2.09 0.58 2nv4A1 GLU 96 HB3 -1.09 -0.07 0.16 -0.04 1.99 0.95 2nv4A1 GLU 96 HG2 -0.41 0.16 -0.19 -0.04 2.34 1.86 2nv4A1 GLU 96 HG3 -0.59 0.03 0.01 -0.04 2.34 1.75 2nv4A1 ILE 97 H -0.22 0.70 0.30 -0.55 8.25 8.48 2nv4A1 ILE 97 HA -0.14 0.02 0.59 -0.75 4.18 3.90 2nv4A1 ILE 97 HB -0.14 0.14 0.14 -0.04 1.89 1.99 2nv4A1 ILE 97 HG12 -0.07 -0.07 -0.12 -0.04 1.49 1.19 2nv4A1 ILE 97 HG13 -0.09 -0.03 -0.15 -0.04 1.21 0.90 2nv4A1 ILE 97 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2nv4A1 ILE 97 HD13 -0.04 0.02 -0.21 -0.04 0.88 0.60 2nv4A1 LEU 98 H -0.13 0.74 0.54 -0.55 8.37 8.97 2nv4A1 LEU 98 HA -0.14 0.17 0.88 -0.75 4.35 4.51 2nv4A1 LEU 98 HB2 -0.11 -0.02 -0.06 -0.04 1.64 1.41 2nv4A1 LEU 98 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 2nv4A1 LEU 98 HG -0.23 0.15 -0.12 -0.04 1.64 1.40 2nv4A1 LEU 98 HD13 -0.14 -0.02 -0.16 -0.04 0.93 0.57 2nv4A1 LEU 98 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 2nv4A1 GLU 99 H -0.09 0.33 0.36 -0.55 8.60 8.66 2nv4A1 GLU 99 HA -0.06 0.13 0.54 -0.75 4.29 4.15 2nv4A1 GLU 99 HB2 -0.05 0.14 -0.23 -0.04 2.09 1.91 2nv4A1 GLU 99 HB3 -0.05 -0.10 -0.03 -0.04 1.99 1.76 2nv4A1 GLU 99 HG2 -0.04 -0.04 -0.18 -0.04 2.34 2.05 2nv4A1 GLU 99 HG3 -0.04 0.05 0.08 -0.04 2.34 2.40 2nv4A1 VAL 100 H -0.04 0.24 0.12 -0.55 8.24 8.01 2nv4A1 VAL 100 HA -0.04 0.24 1.00 -0.75 4.13 4.58 2nv4A1 VAL 100 HB -0.03 0.02 0.00 -0.04 2.12 2.08 2nv4A1 VAL 100 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.70 2nv4A1 VAL 100 HG23 -0.04 -0.02 0.14 -0.04 0.95 1.00 2nv4A1 GLU 101 H -0.03 0.85 0.14 -0.55 8.60 9.02 2nv4A1 GLU 101 HA -0.02 0.15 0.91 -0.75 4.29 4.58 2nv4A1 GLU 101 HB2 -0.02 -0.01 -0.07 -0.04 2.09 1.95 2nv4A1 GLU 101 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 2nv4A1 GLU 101 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2nv4A1 GLU 101 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.17 2nv4A1 ARG 102 H -0.01 0.24 -0.03 -0.55 8.46 8.11 2nv4A1 ARG 102 HA 0.00 0.04 0.36 -0.75 4.34 3.98 2nv4A1 ARG 102 HB2 0.00 0.19 0.05 -0.04 1.90 2.10 2nv4A1 ARG 102 HB3 0.01 0.02 0.17 -0.04 1.80 1.95 2nv4A1 ARG 102 HG2 -0.00 -0.03 -0.09 -0.04 1.67 1.50 2nv4A1 ARG 102 HG3 0.00 0.02 -0.03 -0.04 1.67 1.62 2nv4A1 ARG 102 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2nv4A1 ARG 102 HD3 0.00 0.00 0.06 -0.04 3.22 3.24 2nv4A1 ASN 103 H 0.01 0.20 0.29 -0.55 8.53 8.48 2nv4A1 ASN 103 HA 0.01 0.19 0.82 -0.75 4.76 5.03 2nv4A1 ASN 103 HB2 0.04 0.14 0.21 -0.04 2.88 3.22 2nv4A1 ASN 103 HB3 0.03 -0.06 0.03 -0.04 2.79 2.74 2nv4A1 ASN 103 HD21 0.06 -0.09 -0.01 -0.04 7.03 6.95 2nv4A1 ASN 103 HD22 0.07 0.49 0.12 -0.04 7.74 8.39 2nv4A1 ARG 104 H -0.01 0.33 -0.36 -0.55 8.46 7.87 2nv4A1 ARG 104 HA -0.02 0.38 1.09 -0.75 4.34 5.03 2nv4A1 ARG 104 HB2 -0.02 0.04 0.10 -0.04 1.90 1.99 2nv4A1 ARG 104 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.65 2nv4A1 ARG 104 HG2 -0.00 0.01 -0.08 -0.04 1.67 1.56 2nv4A1 ARG 104 HG3 0.00 -0.12 -0.25 -0.04 1.67 1.26 2nv4A1 ARG 104 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2nv4A1 ARG 104 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.12 2nv4A1 LEU 105 H -0.04 0.51 0.29 -0.55 8.37 8.58 2nv4A1 LEU 105 HA -0.04 0.24 1.15 -0.75 4.35 4.95 2nv4A1 LEU 105 HB2 -0.04 -0.09 0.09 -0.04 1.64 1.55 2nv4A1 LEU 105 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.61 2nv4A1 LEU 105 HG -0.03 0.01 -0.21 -0.04 1.64 1.37 2nv4A1 LEU 105 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2nv4A1 LEU 105 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 2nv4A1 LYS 106 H -0.06 0.63 0.33 -0.55 8.42 8.76 2nv4A1 LYS 106 HA -0.07 0.24 0.91 -0.75 4.32 4.65 2nv4A1 LYS 106 HB2 -0.07 -0.11 0.16 -0.04 1.87 1.80 2nv4A1 LYS 106 HB3 -0.07 0.07 0.04 -0.04 1.79 1.79 2nv4A1 LYS 106 HG2 -0.05 -0.07 -0.17 -0.04 1.46 1.14 2nv4A1 LYS 106 HG3 -0.05 0.00 -0.08 -0.04 1.46 1.30 2nv4A1 LYS 106 HD2 -0.05 0.03 -0.08 -0.04 1.69 1.55 2nv4A1 LYS 106 HD3 -0.05 0.05 -0.12 -0.04 1.68 1.51 2nv4A1 LYS 106 HE2 -0.04 0.01 -0.10 -0.04 2.99 2.82 2nv4A1 LYS 106 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.73 2nv4A1 VAL 107 H -0.09 0.79 0.43 -0.55 8.24 8.82 2nv4A1 VAL 107 HA -0.16 0.25 1.03 -0.75 4.13 4.49 2nv4A1 VAL 107 HB -0.13 0.01 -0.02 -0.04 2.12 1.93 2nv4A1 VAL 107 HG13 -0.08 -0.02 -0.43 -0.04 0.97 0.40 2nv4A1 VAL 107 HG23 -0.05 -0.00 -0.30 -0.04 0.95 0.55 2nv4A1 ARG 108 H -0.32 0.40 0.36 -0.55 8.46 8.35 2nv4A1 ARG 108 HA -0.06 0.27 0.91 -0.75 4.34 4.70 2nv4A1 ARG 108 HB2 -0.11 0.11 0.10 -0.04 1.90 1.96 2nv4A1 ARG 108 HB3 -0.18 0.02 -0.07 -0.04 1.80 1.53 2nv4A1 ARG 108 HG2 -0.57 0.03 0.05 -0.04 1.67 1.14 2nv4A1 ARG 108 HG3 -1.51 -0.06 -0.04 -0.04 1.67 0.02 2nv4A1 ARG 108 HD2 -0.07 0.07 0.01 -0.04 3.22 3.19 2nv4A1 ARG 108 HD3 -0.17 -0.00 -0.02 -0.04 3.22 2.99 2nv4A1 TRP 109 H 0.22 0.35 0.17 -0.55 7.97 8.16 2nv4A1 TRP 109 HA -0.02 0.50 0.12 -0.75 4.62 4.47 2nv4A1 TRP 109 HB2 -0.03 0.11 0.56 -0.04 3.23 3.83 2nv4A1 TRP 109 HB3 -0.07 -0.07 0.12 -0.04 3.23 3.17 2nv4A1 TRP 109 HD1 -0.02 0.26 0.06 -0.04 7.22 7.48 2nv4A1 TRP 109 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.15 2nv4A1 TRP 109 HE3 -0.08 0.17 -0.14 -0.04 7.59 7.49 2nv4A1 TRP 109 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.38 2nv4A1 TRP 109 HZ3 -0.24 -0.04 -0.16 -0.04 7.13 6.65 2nv4A1 TRP 109 HH2 -0.01 -0.03 -0.05 -0.04 7.19 7.06 2nv4A1 LEU 110 H 0.13 0.07 -0.33 -0.55 8.37 7.68 2nv4A1 LEU 110 HA 0.12 0.10 0.50 -0.75 4.35 4.31 2nv4A1 LEU 110 HB2 0.03 0.02 -0.19 -0.04 1.64 1.47 2nv4A1 LEU 110 HB3 0.03 0.01 -0.09 -0.04 1.64 1.55 2nv4A1 LEU 110 HG -0.11 -0.20 -0.20 -0.04 1.64 1.09 2nv4A1 LEU 110 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 2nv4A1 LEU 110 HD23 -0.08 0.01 -0.23 -0.04 0.89 0.55 2nv4A1 ASP 111 H 0.11 0.17 -0.03 -0.55 8.40 8.11 2nv4A1 ASP 111 HA 0.18 0.24 0.81 -0.75 4.63 5.10 2nv4A1 ASP 111 HB2 -0.04 0.20 0.06 -0.04 2.71 2.89 2nv4A1 ASP 111 HB3 0.01 -0.08 -0.18 -0.04 2.70 2.41 2nv4A1 ALA 112 H -0.08 0.04 -0.30 -0.55 8.40 7.53 2nv4A1 ALA 112 HA -0.15 0.15 0.58 -0.75 4.34 4.16 2nv4A1 ALA 112 HB3 -0.92 0.01 -0.09 -0.04 1.41 0.37 2nv4A1 LEU 113 H 0.06 0.13 0.06 -0.55 8.37 8.07 2nv4A1 LEU 113 HA 0.17 0.11 0.36 -0.75 4.35 4.23 2nv4A1 LEU 113 HB2 0.09 -0.05 0.06 -0.04 1.64 1.69 2nv4A1 LEU 113 HB3 0.07 0.17 -0.12 -0.04 1.64 1.72 2nv4A1 LEU 113 HG 0.08 0.05 -0.48 -0.04 1.64 1.25 2nv4A1 LEU 113 HD13 0.07 -0.01 -0.30 -0.04 0.93 0.65 2nv4A1 LEU 113 HD23 0.05 -0.04 -0.06 -0.04 0.89 0.81 2nv4A1 ASP 114 H 0.07 0.78 0.24 -0.55 8.40 8.95 2nv4A1 ASP 114 HA -0.02 -0.12 0.31 -0.75 4.63 4.05 2nv4A1 ASP 114 HB2 -0.02 0.08 0.02 -0.04 2.71 2.74 2nv4A1 ASP 114 HB3 0.02 -0.00 0.10 -0.04 2.70 2.78 2nv4A1 GLY 115 H 0.00 0.79 0.36 -0.55 8.43 9.04 2nv4A1 GLY 115 HA2 0.04 -0.05 0.42 -0.51 4.01 3.91 2nv4A1 GLY 115 HA3 0.05 0.11 0.73 -0.51 4.01 4.38 2nv4A1 SER 116 H 0.03 0.51 -0.15 -0.55 8.46 8.30 2nv4A1 SER 116 HA 0.14 0.13 0.47 -0.75 4.49 4.48 2nv4A1 SER 116 HB2 -0.06 -0.17 0.04 -0.04 3.95 3.71 2nv4A1 SER 116 HB3 0.22 0.14 0.07 -0.04 3.93 4.32 2nv4A1 PRO 117 HA 0.09 0.14 0.76 -0.51 4.44 4.92 2nv4A1 PRO 117 HB2 0.19 -0.06 0.05 -0.04 2.28 2.42 2nv4A1 PRO 117 HB3 0.11 0.03 0.17 -0.04 2.02 2.29 2nv4A1 PRO 117 HG2 0.19 0.02 0.10 -0.04 2.03 2.30 2nv4A1 PRO 117 HG3 0.15 0.07 0.14 -0.04 2.03 2.35 2nv4A1 PRO 117 HD2 0.34 0.27 0.29 -0.04 3.68 4.54 2nv4A1 PRO 117 HD3 0.20 0.14 0.32 -0.04 3.65 4.27 2nv4A1 VAL 118 H -0.02 0.68 0.22 -0.55 8.24 8.57 2nv4A1 VAL 118 HA 0.12 0.12 0.75 -0.75 4.13 4.36 2nv4A1 VAL 118 HB -0.12 -0.12 -0.15 -0.04 2.12 1.68 2nv4A1 VAL 118 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 2nv4A1 VAL 118 HG23 -0.06 0.00 -0.43 -0.04 0.95 0.43 2nv4A1 ILE 119 H 0.10 0.73 0.43 -0.55 8.25 8.96 2nv4A1 ILE 119 HA -0.01 0.15 0.90 -0.75 4.18 4.47 2nv4A1 ILE 119 HB 0.09 0.05 -0.11 -0.04 1.89 1.87 2nv4A1 ILE 119 HG12 0.22 -0.10 -0.36 -0.04 1.49 1.21 2nv4A1 ILE 119 HG13 0.26 0.05 -0.33 -0.04 1.21 1.14 2nv4A1 ILE 119 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 2nv4A1 ILE 119 HD13 0.03 0.01 -0.31 -0.04 0.88 0.57 2nv4A1 ASP 120 H 0.04 0.46 0.36 -0.55 8.40 8.71 2nv4A1 ASP 120 HA -0.03 0.12 0.58 -0.75 4.63 4.56 2nv4A1 ASP 120 HB2 -0.00 0.13 -0.29 -0.04 2.71 2.51 2nv4A1 ASP 120 HB3 0.03 -0.06 -0.10 -0.04 2.70 2.53 2nv4A1 ILE 121 H 0.01 0.33 0.18 -0.55 8.25 8.22 2nv4A1 ILE 121 HA 0.04 0.37 0.93 -0.75 4.18 4.76 2nv4A1 ILE 121 HB 0.01 -0.01 0.01 -0.04 1.89 1.85 2nv4A1 ILE 121 HG12 0.02 0.02 -0.03 -0.04 1.49 1.47 2nv4A1 ILE 121 HG13 0.01 -0.09 -0.67 -0.04 1.21 0.42 2nv4A1 ILE 121 HG23 0.03 0.00 -0.16 -0.04 0.93 0.76 2nv4A1 ILE 121 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 2nv4A1 LYS 122 H 0.06 0.53 0.33 -0.55 8.42 8.78 2nv4A1 LYS 122 HA 0.04 0.20 0.91 -0.75 4.32 4.71 2nv4A1 LYS 122 HB2 0.06 -0.03 -0.05 -0.04 1.87 1.81 2nv4A1 LYS 122 HB3 0.04 0.01 0.09 -0.04 1.79 1.89 2nv4A1 LYS 122 HG2 0.03 0.07 -0.10 -0.04 1.46 1.41 2nv4A1 LYS 122 HG3 0.04 -0.07 -0.38 -0.04 1.46 1.01 2nv4A1 LYS 122 HD2 0.04 -0.00 -0.10 -0.04 1.69 1.58 2nv4A1 LYS 122 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2nv4A1 LYS 122 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.83 2nv4A1 LYS 122 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 2nv4A1 LYS 123 H 0.04 0.14 0.15 -0.55 8.42 8.20 2nv4A1 LYS 123 HA 0.08 0.10 0.61 -0.75 4.32 4.35 2nv4A1 LYS 123 HB2 0.04 0.03 0.11 -0.04 1.87 2.00 2nv4A1 LYS 123 HB3 0.03 -0.04 0.12 -0.04 1.79 1.85 2nv4A1 LYS 123 HG2 0.02 0.11 -0.37 -0.04 1.46 1.18 2nv4A1 LYS 123 HG3 0.05 0.02 0.08 -0.04 1.46 1.57 2nv4A1 LYS 123 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2nv4A1 LYS 123 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2nv4A1 LYS 123 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2nv4A1 LYS 123 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.79 2nv4A1 TYR 124 H 0.21 0.39 0.30 -0.55 8.29 8.64 2nv4A1 TYR 124 HA 0.05 0.06 0.52 -0.75 4.56 4.44 2nv4A1 TYR 124 HB2 0.10 -0.02 -0.29 -0.04 3.06 2.82 2nv4A1 TYR 124 HB3 0.13 0.16 -0.08 -0.04 2.98 3.15 2nv4A1 TYR 124 HD2 0.09 0.01 -0.10 -0.04 7.15 7.10 2nv4A1 TYR 124 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.70 2nv4A1 SER 125 H -0.41 0.19 0.05 -0.55 8.46 7.74 2nv4A1 SER 125 HA -0.30 0.25 0.87 -0.75 4.49 4.56 2nv4A1 SER 125 HB2 -0.09 0.12 -0.23 -0.04 3.95 3.70 2nv4A1 SER 125 HB3 -0.12 -0.01 0.08 -0.04 3.93 3.84 2nv4A1 PRO 126 HA -0.22 0.05 0.38 -0.51 4.44 4.14 2nv4A1 PRO 126 HB2 -0.06 0.00 0.09 -0.04 2.28 2.27 2nv4A1 PRO 126 HB3 -0.02 0.06 0.04 -0.04 2.02 2.07 2nv4A1 PRO 126 HG2 0.00 0.08 0.06 -0.04 2.03 2.14 2nv4A1 PRO 126 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 2nv4A1 PRO 126 HD2 -0.15 0.12 0.19 -0.04 3.68 3.80 2nv4A1 PRO 126 HD3 -0.42 0.26 0.04 -0.04 3.65 3.49 2nv4A1 GLU 127 H -0.09 0.11 -0.14 -0.55 8.60 7.92 2nv4A1 GLU 127 HA -0.04 0.11 0.38 -0.75 4.29 3.99 2nv4A1 GLU 127 HB2 -0.03 0.04 0.08 -0.04 2.09 2.15 2nv4A1 GLU 127 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.98 2nv4A1 GLU 127 HG2 -0.06 -0.09 -0.02 -0.04 2.34 2.12 2nv4A1 GLU 127 HG3 -0.04 0.07 -0.18 -0.04 2.34 2.15 2nv4A1 ILE 128 H -0.10 0.23 -0.25 -0.55 8.25 7.58 2nv4A1 ILE 128 HA -0.03 0.30 1.14 -0.75 4.18 4.84 2nv4A1 ILE 128 HB -0.02 0.01 0.06 -0.04 1.89 1.90 2nv4A1 ILE 128 HG12 -0.08 -0.09 0.06 -0.04 1.49 1.34 2nv4A1 ILE 128 HG13 -0.06 0.06 -0.09 -0.04 1.21 1.09 2nv4A1 ILE 128 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2nv4A1 ILE 128 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 2nv4A1 ASP 129 H -0.11 0.43 0.15 -0.55 8.40 8.31 2nv4A1 ASP 129 HA 0.01 0.16 0.66 -0.75 4.63 4.69 2nv4A1 ASP 129 HB2 -0.09 -0.05 -0.08 -0.04 2.71 2.45 2nv4A1 ASP 129 HB3 0.13 -0.00 0.00 -0.04 2.70 2.78 2nv4A1 CYS 130 H -0.04 0.42 0.00 -0.55 8.50 8.34 2nv4A1 CYS 130 HA 0.03 0.14 0.82 -0.75 4.58 4.81 2nv4A1 CYS 130 HB2 -0.00 0.16 0.04 -0.04 2.97 3.13 2nv4A1 CYS 130 HB3 0.02 -0.05 -0.09 -0.04 2.97 2.81 2nv4A1 VAL 131 H 0.01 0.18 0.08 -0.55 8.24 7.95 2nv4A1 VAL 131 HA -0.00 0.21 0.84 -0.75 4.13 4.42 2nv4A1 VAL 131 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 2nv4A1 VAL 131 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.74 2nv4A1 VAL 131 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77 2nv4A1 ASN 132 H -0.00 0.21 0.03 -0.55 8.53 8.22 2nv4A1 ASN 132 HA 0.00 -0.01 0.44 -0.75 4.76 4.44 2nv4A1 ASN 132 HB2 -0.00 0.02 0.17 -0.04 2.88 3.03 2nv4A1 ASN 132 HB3 0.00 0.01 0.02 -0.04 2.79 2.78 2nv4A1 ASN 132 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2nv4A1 ASN 132 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 2nv4A1 GLN 133 H 0.00 0.14 0.18 -0.55 8.47 8.24 2nv4A1 GLN 133 HA -0.00 0.13 0.39 -0.75 4.36 4.13 2nv4A1 GLN 133 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.11 2nv4A1 GLN 133 HB3 -0.00 0.09 -0.29 -0.04 2.02 1.78 2nv4A1 GLN 133 HG2 0.00 0.26 -0.13 -0.04 2.40 2.49 2nv4A1 GLN 133 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 2nv4A1 GLN 133 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2nv4A1 GLN 133 HE22 0.00 0.01 0.00 -0.04 7.69 7.66