============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 15 1.040 -31.648 -47.299 -13.143 -99.200 -91.000 TRP6 15 1.020 -32.241 -45.527 -14.618 -99.200 -91.000 TYR 32 0.840 -13.267 -29.618 -8.326 -99.200 -91.000 HIS 37 0.900 -33.581 -30.268 -4.378 -99.200 -91.000 HIS 42 0.900 -40.558 -38.351 -0.470 -99.200 -91.000 TYR 59 0.840 -37.425 -32.605 -16.585 -99.200 -91.000 HIS 60 0.900 -32.508 -35.246 -16.259 -99.200 -91.000 TRP 66 1.040 -30.280 -32.666 -21.742 -99.200 -91.000 TRP6 66 1.020 -29.907 -32.327 -19.440 -99.200 -91.000 TYR 71 0.840 -29.536 -35.499 -11.754 -99.200 -91.000 PHE 73 1.000 -22.463 -43.362 -9.855 -99.200 -91.000 TYR 82 0.840 -32.312 -46.675 -7.503 -99.200 -91.000 TRP 87 1.040 -17.947 -45.108 -10.348 -99.200 -91.000 TRP6 87 1.020 -18.076 -43.470 -8.663 -99.200 -91.000 HIS 93 0.900 -23.287 -33.418 -13.030 -99.200 -91.000 TRP 98 1.040 -18.228 -25.895 -11.638 -99.200 -91.000 TRP6 98 1.020 -16.511 -26.470 -10.115 -99.200 -91.000 PHE 107 1.000 -28.420 -37.213 -1.405 -99.200 -91.000 TYR 111 0.840 -33.954 -34.773 -0.409 -99.200 -91.000 TYR 141 0.840 -14.686 -37.418 -2.280 -99.200 -91.000 HIS 146 0.900 -27.447 -28.031 -9.557 -99.200 -91.000 TYR 160 0.840 -25.270 -25.094 0.364 -99.200 -91.000 TRP 166 1.040 -21.369 -34.599 4.138 -99.200 -91.000 TRP6 166 1.020 -22.177 -35.406 2.072 -99.200 -91.000 HIS 168 0.900 -13.337 -36.370 0.935 -99.200 -91.000 TYR 169 0.840 -19.365 -27.499 1.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ng4C1 GLU 1 HA -0.02 -0.03 0.18 -0.75 4.29 3.66 3ng4C1 GLU 1 HB2 -0.01 0.01 -0.02 -0.04 2.09 2.02 3ng4C1 GLU 1 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 3ng4C1 GLU 1 HG2 -0.01 0.00 0.08 -0.04 2.34 2.37 3ng4C1 GLU 1 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 3ng4C1 ASP 2 H -0.02 0.17 0.05 -0.55 8.40 8.05 3ng4C1 ASP 2 HA -0.02 0.28 1.04 -0.75 4.63 5.18 3ng4C1 ASP 2 HB2 -0.02 -0.02 0.01 -0.04 2.71 2.64 3ng4C1 ASP 2 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 3ng4C1 PRO 3 HA -0.02 0.23 0.68 -0.51 4.44 4.81 3ng4C1 PRO 3 HB2 -0.00 -0.04 0.17 -0.04 2.28 2.36 3ng4C1 PRO 3 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3ng4C1 PRO 3 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 3ng4C1 PRO 3 HG3 -0.01 0.03 -0.14 -0.04 2.03 1.86 3ng4C1 PRO 3 HD2 -0.01 0.04 0.03 -0.04 3.68 3.70 3ng4C1 PRO 3 HD3 -0.01 0.37 -0.52 -0.04 3.65 3.44 3ng4C1 PRO 4 HA -0.01 0.17 0.74 -0.51 4.44 4.83 3ng4C1 PRO 4 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.14 3ng4C1 PRO 4 HB3 -0.02 0.05 -0.01 -0.04 2.02 2.00 3ng4C1 PRO 4 HG2 -0.03 -0.06 -0.11 -0.04 2.03 1.79 3ng4C1 PRO 4 HG3 -0.03 0.08 -0.06 -0.04 2.03 1.98 3ng4C1 PRO 4 HD2 -0.04 0.11 -0.01 -0.04 3.68 3.70 3ng4C1 PRO 4 HD3 -0.03 0.16 -0.45 -0.04 3.65 3.29 3ng4C1 ALA 5 H -0.00 0.15 0.07 -0.55 8.40 8.07 3ng4C1 ALA 5 HA 0.01 0.12 0.70 -0.75 4.34 4.42 3ng4C1 ALA 5 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3ng4C1 CYS 6 H 0.00 0.43 -0.04 -0.55 8.50 8.34 3ng4C1 CYS 6 HA -0.01 0.16 0.57 -0.75 4.58 4.55 3ng4C1 CYS 6 HB2 -0.02 -0.01 0.06 -0.04 2.97 2.96 3ng4C1 CYS 6 HB3 -0.02 0.02 -0.04 -0.04 2.97 2.88 3ng4C1 GLY 7 H 0.03 0.11 -0.10 -0.55 8.43 7.92 3ng4C1 GLY 7 HA2 0.03 0.10 0.42 -0.51 4.01 4.05 3ng4C1 GLY 7 HA3 0.07 0.03 0.33 -0.51 4.01 3.93 3ng4C1 SER 8 H -0.02 0.40 0.09 -0.55 8.46 8.38 3ng4C1 SER 8 HA -0.02 0.15 0.66 -0.75 4.49 4.53 3ng4C1 SER 8 HB2 -0.04 0.01 0.16 -0.04 3.95 4.04 3ng4C1 SER 8 HB3 -0.03 -0.03 0.18 -0.04 3.93 4.00 3ng4C1 ILE 9 H -0.01 0.34 -0.79 -0.55 8.25 7.25 3ng4C1 ILE 9 HA -0.11 0.11 0.65 -0.75 4.18 4.08 3ng4C1 ILE 9 HB 0.04 0.01 -0.13 -0.04 1.89 1.78 3ng4C1 ILE 9 HG12 -0.17 0.01 -0.18 -0.04 1.49 1.11 3ng4C1 ILE 9 HG13 -0.05 -0.16 -0.23 -0.04 1.21 0.73 3ng4C1 ILE 9 HG23 0.06 -0.00 -0.38 -0.04 0.93 0.57 3ng4C1 ILE 9 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.74 3ng4C1 VAL 10 H -0.22 0.81 0.35 -0.55 8.24 8.62 3ng4C1 VAL 10 HA -0.02 0.12 0.47 -0.75 4.13 3.94 3ng4C1 VAL 10 HB -0.50 -0.10 0.19 -0.04 2.12 1.68 3ng4C1 VAL 10 HG13 0.20 0.02 -0.13 -0.04 0.97 1.03 3ng4C1 VAL 10 HG23 -0.45 0.01 -0.01 -0.04 0.95 0.46 3ng4C1 PRO 11 HA 0.11 0.08 0.47 -0.51 4.44 4.60 3ng4C1 PRO 11 HB2 0.02 -0.18 0.09 -0.04 2.28 2.17 3ng4C1 PRO 11 HB3 0.03 0.08 0.16 -0.04 2.02 2.24 3ng4C1 PRO 11 HG2 0.03 0.04 0.12 -0.04 2.03 2.17 3ng4C1 PRO 11 HG3 0.04 0.16 0.14 -0.04 2.03 2.33 3ng4C1 PRO 11 HD2 0.06 0.01 0.23 -0.04 3.68 3.94 3ng4C1 PRO 11 HD3 0.03 0.34 0.37 -0.04 3.65 4.35 3ng4C1 ARG 12 H 0.03 0.21 0.19 -0.55 8.46 8.34 3ng4C1 ARG 12 HA -1.11 0.14 0.46 -0.75 4.34 3.08 3ng4C1 ARG 12 HB2 -0.21 -0.08 0.11 -0.04 1.90 1.68 3ng4C1 ARG 12 HB3 -0.55 0.05 -0.04 -0.04 1.80 1.22 3ng4C1 ARG 12 HG2 0.09 0.20 0.07 -0.04 1.67 1.98 3ng4C1 ARG 12 HG3 0.07 -0.10 0.12 -0.04 1.67 1.71 3ng4C1 ARG 12 HD2 0.00 0.17 -0.01 -0.04 3.22 3.34 3ng4C1 ARG 12 HD3 -0.06 -0.08 0.02 -0.04 3.22 3.06 3ng4C1 ARG 13 H -0.16 0.11 -0.14 -0.55 8.46 7.73 3ng4C1 ARG 13 HA -0.20 0.13 0.43 -0.75 4.34 3.93 3ng4C1 ARG 13 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 3ng4C1 ARG 13 HB3 -0.05 -0.00 0.02 -0.04 1.80 1.72 3ng4C1 ARG 13 HG2 -0.05 0.02 -0.05 -0.04 1.67 1.55 3ng4C1 ARG 13 HG3 -0.08 0.04 0.05 -0.04 1.67 1.63 3ng4C1 ARG 13 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.13 3ng4C1 ARG 13 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.15 3ng4C1 GLU 14 H -0.03 0.12 -0.39 -0.55 8.60 7.76 3ng4C1 GLU 14 HA 0.04 0.07 0.38 -0.75 4.29 4.01 3ng4C1 GLU 14 HB2 0.05 -0.07 0.10 -0.04 2.09 2.13 3ng4C1 GLU 14 HB3 0.14 0.11 0.03 -0.04 1.99 2.23 3ng4C1 GLU 14 HG2 0.12 -0.01 -0.03 -0.04 2.34 2.37 3ng4C1 GLU 14 HG3 0.06 -0.00 0.07 -0.04 2.34 2.42 3ng4C1 TRP 15 H -0.03 0.35 -0.25 -0.55 7.97 7.49 3ng4C1 TRP 15 HA 0.09 0.17 0.97 -0.75 4.62 5.09 3ng4C1 TRP 15 HB2 0.08 0.05 0.23 -0.04 3.23 3.55 3ng4C1 TRP 15 HB3 0.27 -0.10 0.02 -0.04 3.23 3.38 3ng4C1 TRP 15 HD1 0.17 0.07 -0.25 -0.04 7.22 7.17 3ng4C1 TRP 15 HE1 0.09 0.23 0.05 -0.04 10.20 10.53 3ng4C1 TRP 15 HE3 0.02 0.06 -0.22 -0.04 7.59 7.41 3ng4C1 TRP 15 HZ2 0.03 0.21 0.11 -0.04 7.44 7.75 3ng4C1 TRP 15 HZ3 0.01 -0.02 -0.18 -0.04 7.13 6.90 3ng4C1 TRP 15 HH2 0.02 -0.07 -0.01 -0.04 7.19 7.09 3ng4C1 ARG 16 H -0.16 0.28 -0.43 -0.55 8.46 7.60 3ng4C1 ARG 16 HA -0.13 0.05 0.27 -0.75 4.34 3.78 3ng4C1 ARG 16 HB2 0.08 0.16 -0.05 -0.04 1.90 2.05 3ng4C1 ARG 16 HB3 -0.00 -0.07 0.14 -0.04 1.80 1.82 3ng4C1 ARG 16 HG2 -0.00 -0.03 -0.02 -0.04 1.67 1.57 3ng4C1 ARG 16 HG3 0.03 0.11 -0.24 -0.04 1.67 1.53 3ng4C1 ARG 16 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.12 3ng4C1 ARG 16 HD3 0.07 0.00 -0.13 -0.04 3.22 3.12 3ng4C1 ALA 17 H -0.89 0.40 -0.11 -0.55 8.40 7.25 3ng4C1 ALA 17 HA -0.56 -0.01 0.38 -0.75 4.34 3.40 3ng4C1 ALA 17 HB3 -1.72 -0.02 -0.03 -0.04 1.41 -0.39 3ng4C1 LEU 18 H -0.08 0.05 0.13 -0.55 8.37 7.93 3ng4C1 LEU 18 HA -0.08 0.06 0.60 -0.75 4.35 4.18 3ng4C1 LEU 18 HB2 0.01 -0.05 0.02 -0.04 1.64 1.59 3ng4C1 LEU 18 HB3 -0.01 0.09 0.01 -0.04 1.64 1.69 3ng4C1 LEU 18 HG 0.01 0.01 0.05 -0.04 1.64 1.67 3ng4C1 LEU 18 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 3ng4C1 LEU 18 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 3ng4C1 ALA 19 H -0.05 0.06 0.11 -0.55 8.40 7.97 3ng4C1 ALA 19 HA -0.07 0.00 0.42 -0.75 4.34 3.94 3ng4C1 ALA 19 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 3ng4C1 SER 20 H -0.03 0.05 0.18 -0.55 8.46 8.11 3ng4C1 SER 20 HA 0.02 0.26 0.72 -0.75 4.49 4.73 3ng4C1 SER 20 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 3ng4C1 SER 20 HB3 -0.01 -0.01 0.13 -0.04 3.93 4.01 3ng4C1 GLU 21 H 0.02 0.73 0.34 -0.55 8.60 9.14 3ng4C1 GLU 21 HA 0.00 0.20 0.92 -0.75 4.29 4.65 3ng4C1 GLU 21 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 3ng4C1 GLU 21 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 3ng4C1 GLU 21 HG2 0.01 0.02 -0.22 -0.04 2.34 2.11 3ng4C1 GLU 21 HG3 0.02 0.13 -0.03 -0.04 2.34 2.42 3ng4C1 CYS 22 H 0.00 0.07 -0.09 -0.55 8.50 7.93 3ng4C1 CYS 22 HA -0.02 0.04 0.58 -0.75 4.58 4.42 3ng4C1 CYS 22 HB2 -0.01 0.05 -0.07 -0.04 2.97 2.89 3ng4C1 CYS 22 HB3 -0.04 0.05 -0.02 -0.04 2.97 2.93 3ng4C1 ARG 23 H -0.02 -0.06 0.22 -0.55 8.46 8.04 3ng4C1 ARG 23 HA -0.01 0.23 0.83 -0.75 4.34 4.64 3ng4C1 ARG 23 HB2 -0.01 -0.04 0.00 -0.04 1.90 1.81 3ng4C1 ARG 23 HB3 -0.01 -0.01 0.03 -0.04 1.80 1.77 3ng4C1 ARG 23 HG2 -0.01 0.06 -0.67 -0.04 1.67 1.02 3ng4C1 ARG 23 HG3 -0.01 -0.03 -0.11 -0.04 1.67 1.48 3ng4C1 ARG 23 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 3ng4C1 ARG 23 HD3 -0.00 0.17 -0.09 -0.04 3.22 3.25 3ng4C1 GLU 24 H -0.03 -0.08 0.17 -0.55 8.60 8.12 3ng4C1 GLU 24 HA -0.01 0.06 0.54 -0.75 4.29 4.13 3ng4C1 GLU 24 HB2 -0.04 -0.06 0.16 -0.04 2.09 2.12 3ng4C1 GLU 24 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 3ng4C1 GLU 24 HG2 -0.02 0.18 0.02 -0.04 2.34 2.48 3ng4C1 GLU 24 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.34 3ng4C1 ARG 25 H 0.00 0.09 0.26 -0.55 8.46 8.25 3ng4C1 ARG 25 HA 0.02 0.22 1.11 -0.75 4.34 4.93 3ng4C1 ARG 25 HB2 0.02 -0.11 0.14 -0.04 1.90 1.90 3ng4C1 ARG 25 HB3 0.03 0.19 0.14 -0.04 1.80 2.13 3ng4C1 ARG 25 HG2 0.02 0.05 -0.04 -0.04 1.67 1.67 3ng4C1 ARG 25 HG3 0.01 0.06 0.05 -0.04 1.67 1.74 3ng4C1 ARG 25 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 3ng4C1 ARG 25 HD3 0.01 -0.06 0.05 -0.04 3.22 3.19 3ng4C1 LEU 26 H 0.05 0.50 0.07 -0.55 8.37 8.45 3ng4C1 LEU 26 HA 0.05 0.13 0.60 -0.75 4.35 4.38 3ng4C1 LEU 26 HB2 0.11 0.03 -0.14 -0.04 1.64 1.60 3ng4C1 LEU 26 HB3 0.11 0.03 -0.12 -0.04 1.64 1.61 3ng4C1 LEU 26 HG 0.07 -0.15 -0.61 -0.04 1.64 0.91 3ng4C1 LEU 26 HD13 0.15 -0.01 -0.22 -0.04 0.93 0.80 3ng4C1 LEU 26 HD23 0.10 0.02 -0.07 -0.04 0.89 0.90 3ng4C1 THR 27 H 0.05 0.23 0.11 -0.55 8.28 8.13 3ng4C1 THR 27 HA 0.04 0.16 1.00 -0.75 4.39 4.83 3ng4C1 THR 27 HB 0.02 0.04 0.02 -0.04 4.32 4.36 3ng4C1 THR 27 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.13 3ng4C1 ARG 28 H 0.03 0.12 0.07 -0.55 8.46 8.14 3ng4C1 ARG 28 HA 0.04 0.04 0.49 -0.75 4.34 4.15 3ng4C1 ARG 28 HB2 -0.02 0.20 0.19 -0.04 1.90 2.24 3ng4C1 ARG 28 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 3ng4C1 ARG 28 HG2 0.02 -0.07 0.06 -0.04 1.67 1.64 3ng4C1 ARG 28 HG3 -0.00 0.01 -0.10 -0.04 1.67 1.54 3ng4C1 ARG 28 HD2 -0.02 -0.06 -0.07 -0.04 3.22 3.04 3ng4C1 ARG 28 HD3 -0.05 0.23 -0.25 -0.04 3.22 3.11 3ng4C1 PRO 29 HA -0.01 0.16 0.18 -0.51 4.44 4.26 3ng4C1 PRO 29 HB2 -0.01 -0.09 -0.48 -0.04 2.28 1.66 3ng4C1 PRO 29 HB3 -0.03 0.19 -0.16 -0.04 2.02 1.98 3ng4C1 PRO 29 HG2 0.01 -0.03 0.06 -0.04 2.03 2.03 3ng4C1 PRO 29 HG3 -0.00 -0.04 0.03 -0.04 2.03 1.98 3ng4C1 PRO 29 HD2 0.00 0.06 0.26 -0.04 3.68 3.97 3ng4C1 PRO 29 HD3 -0.01 0.08 0.17 -0.04 3.65 3.85 3ng4C1 VAL 30 H 0.04 0.75 0.25 -0.55 8.24 8.73 3ng4C1 VAL 30 HA 0.08 0.17 0.67 -0.75 4.13 4.30 3ng4C1 VAL 30 HB 0.13 -0.01 0.13 -0.04 2.12 2.33 3ng4C1 VAL 30 HG13 0.20 -0.04 -0.30 -0.04 0.97 0.79 3ng4C1 VAL 30 HG23 0.14 0.02 -0.13 -0.04 0.95 0.94 3ng4C1 ARG 31 H 0.07 0.23 0.26 -0.55 8.46 8.47 3ng4C1 ARG 31 HA -0.03 0.01 0.52 -0.75 4.34 4.08 3ng4C1 ARG 31 HB2 -0.10 0.03 0.11 -0.04 1.90 1.90 3ng4C1 ARG 31 HB3 -0.23 0.06 0.18 -0.04 1.80 1.77 3ng4C1 ARG 31 HG2 -1.14 -0.01 -0.14 -0.04 1.67 0.33 3ng4C1 ARG 31 HG3 -0.26 -0.02 0.05 -0.04 1.67 1.41 3ng4C1 ARG 31 HD2 -0.10 -0.01 0.01 -0.04 3.22 3.08 3ng4C1 ARG 31 HD3 -0.18 0.01 0.01 -0.04 3.22 3.02 3ng4C1 TYR 32 H 0.25 0.30 0.19 -0.55 8.29 8.48 3ng4C1 TYR 32 HA 0.25 0.33 1.20 -0.75 4.56 5.58 3ng4C1 TYR 32 HB2 0.36 0.08 0.06 -0.04 3.06 3.52 3ng4C1 TYR 32 HB3 0.32 -0.03 -0.02 -0.04 2.98 3.20 3ng4C1 TYR 32 HD2 0.23 0.15 0.02 -0.04 7.15 7.51 3ng4C1 TYR 32 HE2 0.15 0.00 -0.02 -0.04 6.85 6.94 3ng4C1 VAL 33 H 0.36 0.73 0.40 -0.55 8.24 9.17 3ng4C1 VAL 33 HA 0.21 0.18 0.96 -0.75 4.13 4.74 3ng4C1 VAL 33 HB 0.31 0.00 0.03 -0.04 2.12 2.42 3ng4C1 VAL 33 HG13 0.18 -0.03 -0.21 -0.04 0.97 0.87 3ng4C1 VAL 33 HG23 0.03 -0.00 -0.22 -0.04 0.95 0.71 3ng4C1 VAL 34 H 0.12 0.61 0.28 -0.55 8.24 8.70 3ng4C1 VAL 34 HA 0.08 0.28 1.05 -0.75 4.13 4.79 3ng4C1 VAL 34 HB 0.12 -0.10 -0.06 -0.04 2.12 2.04 3ng4C1 VAL 34 HG13 0.02 0.00 -0.38 -0.04 0.97 0.58 3ng4C1 VAL 34 HG23 0.10 0.01 -0.26 -0.04 0.95 0.76 3ng4C1 VAL 35 H 0.10 0.72 0.34 -0.55 8.24 8.85 3ng4C1 VAL 35 HA 0.12 0.30 0.95 -0.75 4.13 4.75 3ng4C1 VAL 35 HB 0.05 0.00 0.16 -0.04 2.12 2.30 3ng4C1 VAL 35 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.94 3ng4C1 VAL 35 HG23 0.24 0.01 -0.12 -0.04 0.95 1.04 3ng4C1 SER 36 H 0.09 0.64 0.45 -0.55 8.46 9.10 3ng4C1 SER 36 HA 0.18 0.04 0.87 -0.75 4.49 4.83 3ng4C1 SER 36 HB2 0.30 0.01 0.14 -0.04 3.95 4.35 3ng4C1 SER 36 HB3 -0.03 0.08 -0.11 -0.04 3.93 3.83 3ng4C1 HIS 37 H 0.41 0.19 0.29 -0.55 8.41 8.76 3ng4C1 HIS 37 HA 0.18 0.22 0.83 -0.75 4.63 5.11 3ng4C1 HIS 37 HB2 0.45 0.17 0.22 -0.04 3.26 4.06 3ng4C1 HIS 37 HB3 0.23 0.15 0.08 -0.04 3.20 3.63 3ng4C1 HIS 37 HD2 0.16 0.04 0.13 -0.04 6.97 7.26 3ng4C1 HIS 37 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 3ng4C1 THR 38 H 0.11 0.52 0.39 -0.55 8.28 8.75 3ng4C1 THR 38 HA 0.18 0.16 0.53 -0.75 4.39 4.50 3ng4C1 THR 38 HB 0.09 0.05 0.16 -0.04 4.32 4.58 3ng4C1 THR 38 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 3ng4C1 ALA 39 H -0.51 0.18 -0.17 -0.55 8.40 7.36 3ng4C1 ALA 39 HA -0.83 -0.13 0.27 -0.75 4.34 2.91 3ng4C1 ALA 39 HB3 -0.12 0.06 0.04 -0.04 1.41 1.35 3ng4C1 GLY 40 H -0.11 -0.09 -0.74 -0.55 8.43 6.94 3ng4C1 GLY 40 HA2 -0.09 0.21 0.60 -0.51 4.01 4.22 3ng4C1 GLY 40 HA3 -0.08 0.04 0.22 -0.51 4.01 3.69 3ng4C1 SER 41 H -0.10 0.14 0.09 -0.55 8.46 8.04 3ng4C1 SER 41 HA -0.16 0.05 0.51 -0.75 4.49 4.13 3ng4C1 SER 41 HB2 -0.22 0.13 0.09 -0.04 3.95 3.91 3ng4C1 SER 41 HB3 -0.14 0.02 0.11 -0.04 3.93 3.87 3ng4C1 HIS 42 H -0.61 0.10 0.19 -0.55 8.41 7.55 3ng4C1 HIS 42 HA -0.03 0.35 0.71 -0.75 4.63 4.91 3ng4C1 HIS 42 HB2 0.02 -0.03 0.21 -0.04 3.26 3.42 3ng4C1 HIS 42 HB3 -0.09 -0.03 0.22 -0.04 3.20 3.25 3ng4C1 HIS 42 HD2 -0.13 -0.02 0.09 -0.04 6.97 6.87 3ng4C1 HIS 42 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 3ng4C1 CYS 43 H 0.13 0.28 0.28 -0.55 8.50 8.65 3ng4C1 CYS 43 HA 0.00 0.18 0.69 -0.75 4.58 4.70 3ng4C1 CYS 43 HB2 -0.02 -0.14 -0.18 -0.04 2.97 2.59 3ng4C1 CYS 43 HB3 -0.06 0.20 -0.27 -0.04 2.97 2.80 3ng4C1 ASP 44 H 0.06 0.21 0.07 -0.55 8.40 8.18 3ng4C1 ASP 44 HA 0.08 0.08 0.40 -0.75 4.63 4.44 3ng4C1 ASP 44 HB2 0.06 0.13 0.14 -0.04 2.71 3.00 3ng4C1 ASP 44 HB3 0.10 0.02 -0.10 -0.04 2.70 2.68 3ng4C1 THR 45 H 0.04 0.11 0.05 -0.55 8.28 7.93 3ng4C1 THR 45 HA 0.05 0.38 0.78 -0.75 4.39 4.84 3ng4C1 THR 45 HB 0.04 0.13 0.16 -0.04 4.32 4.61 3ng4C1 THR 45 HG23 0.03 0.05 -0.15 -0.04 1.22 1.10 3ng4C1 PRO 46 HA 0.18 0.05 0.46 -0.51 4.44 4.62 3ng4C1 PRO 46 HB2 0.08 0.09 -0.01 -0.04 2.28 2.40 3ng4C1 PRO 46 HB3 0.09 0.10 0.07 -0.04 2.02 2.24 3ng4C1 PRO 46 HG2 0.05 0.08 0.11 -0.04 2.03 2.23 3ng4C1 PRO 46 HG3 0.05 0.15 0.07 -0.04 2.03 2.26 3ng4C1 PRO 46 HD2 0.05 0.15 0.28 -0.04 3.68 4.12 3ng4C1 PRO 46 HD3 0.06 0.23 0.11 -0.04 3.65 4.01 3ng4C1 ALA 47 H 0.05 0.15 -0.13 -0.55 8.40 7.92 3ng4C1 ALA 47 HA 0.07 0.22 0.54 -0.75 4.34 4.41 3ng4C1 ALA 47 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3ng4C1 SER 48 H 0.02 0.04 -0.21 -0.55 8.46 7.77 3ng4C1 SER 48 HA -0.01 0.18 0.38 -0.75 4.49 4.29 3ng4C1 SER 48 HB2 -0.03 0.07 0.08 -0.04 3.95 4.03 3ng4C1 SER 48 HB3 -0.00 0.07 0.07 -0.04 3.93 4.03 3ng4C1 CYS 49 H -0.00 0.62 -0.04 -0.55 8.50 8.53 3ng4C1 CYS 49 HA -0.21 0.04 0.59 -0.75 4.58 4.24 3ng4C1 CYS 49 HB2 0.05 0.11 0.04 -0.04 2.97 3.12 3ng4C1 CYS 49 HB3 -0.45 0.03 0.00 -0.04 2.97 2.51 3ng4C1 ALA 50 H 0.02 0.44 -0.32 -0.55 8.40 7.99 3ng4C1 ALA 50 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3ng4C1 ALA 50 HB3 0.20 0.08 0.15 -0.04 1.41 1.79 3ng4C1 GLN 51 H -0.01 0.30 -0.23 -0.55 8.47 7.99 3ng4C1 GLN 51 HA 0.05 0.13 0.43 -0.75 4.36 4.21 3ng4C1 GLN 51 HB2 0.01 0.09 0.14 -0.04 2.15 2.34 3ng4C1 GLN 51 HB3 -0.02 0.05 0.13 -0.04 2.02 2.13 3ng4C1 GLN 51 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 3ng4C1 GLN 51 HG3 -0.01 -0.05 -0.16 -0.04 2.39 2.13 3ng4C1 GLN 51 HE21 0.04 0.06 0.01 -0.04 6.97 7.03 3ng4C1 GLN 51 HE22 0.02 -0.08 0.01 -0.04 7.69 7.60 3ng4C1 GLN 52 H -0.12 0.53 -0.14 -0.55 8.47 8.20 3ng4C1 GLN 52 HA -0.09 0.02 0.43 -0.75 4.36 3.96 3ng4C1 GLN 52 HB2 -0.12 0.09 0.09 -0.04 2.15 2.16 3ng4C1 GLN 52 HB3 -0.23 0.03 0.11 -0.04 2.02 1.89 3ng4C1 GLN 52 HG2 -0.10 0.03 -0.13 -0.04 2.40 2.16 3ng4C1 GLN 52 HG3 -0.13 -0.07 -0.11 -0.04 2.39 2.04 3ng4C1 GLN 52 HE21 -0.07 -0.05 0.01 -0.04 6.97 6.82 3ng4C1 GLN 52 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.53 3ng4C1 ALA 53 H -0.37 0.64 -0.22 -0.55 8.40 7.90 3ng4C1 ALA 53 HA -0.44 -0.07 0.38 -0.75 4.34 3.45 3ng4C1 ALA 53 HB3 -1.19 0.04 0.06 -0.04 1.41 0.29 3ng4C1 GLN 54 H 0.04 0.50 -0.22 -0.55 8.47 8.23 3ng4C1 GLN 54 HA 0.47 0.00 0.37 -0.75 4.36 4.44 3ng4C1 GLN 54 HB2 0.11 0.11 0.19 -0.04 2.15 2.52 3ng4C1 GLN 54 HB3 0.14 -0.08 -0.01 -0.04 2.02 2.03 3ng4C1 GLN 54 HG2 0.26 0.04 -0.01 -0.04 2.40 2.65 3ng4C1 GLN 54 HG3 0.48 0.18 0.11 -0.04 2.39 3.13 3ng4C1 GLN 54 HE21 0.11 -0.16 -0.12 -0.04 6.97 6.76 3ng4C1 GLN 54 HE22 0.23 0.31 -0.08 -0.04 7.69 8.11 3ng4C1 ASN 55 H -0.01 0.55 -0.18 -0.55 8.53 8.34 3ng4C1 ASN 55 HA 0.02 0.03 0.46 -0.75 4.76 4.52 3ng4C1 ASN 55 HB2 -0.05 0.07 0.19 -0.04 2.88 3.05 3ng4C1 ASN 55 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.68 3ng4C1 ASN 55 HD21 -0.03 -0.03 -0.08 -0.04 7.03 6.85 3ng4C1 ASN 55 HD22 -0.05 -0.06 -0.02 -0.04 7.74 7.56 3ng4C1 VAL 56 H -0.07 0.71 -0.02 -0.55 8.24 8.31 3ng4C1 VAL 56 HA -0.00 0.02 0.52 -0.75 4.13 3.92 3ng4C1 VAL 56 HB -0.14 0.12 0.15 -0.04 2.12 2.21 3ng4C1 VAL 56 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.76 3ng4C1 VAL 56 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 3ng4C1 GLN 57 H -0.02 0.76 -0.07 -0.55 8.47 8.60 3ng4C1 GLN 57 HA -0.04 -0.09 0.43 -0.75 4.36 3.90 3ng4C1 GLN 57 HB2 0.38 0.00 0.13 -0.04 2.15 2.61 3ng4C1 GLN 57 HB3 0.33 0.17 0.17 -0.04 2.02 2.64 3ng4C1 GLN 57 HG2 0.15 -0.02 -0.15 -0.04 2.40 2.34 3ng4C1 GLN 57 HG3 0.23 -0.23 0.07 -0.04 2.39 2.43 3ng4C1 GLN 57 HE21 -0.03 0.46 0.04 -0.04 6.97 7.39 3ng4C1 GLN 57 HE22 0.15 -0.16 0.00 -0.04 7.69 7.64 3ng4C1 SER 58 H 0.07 0.56 -0.26 -0.55 8.46 8.28 3ng4C1 SER 58 HA 0.07 -0.01 0.36 -0.75 4.49 4.16 3ng4C1 SER 58 HB2 0.06 0.16 0.16 -0.04 3.95 4.30 3ng4C1 SER 58 HB3 0.05 0.13 0.20 -0.04 3.93 4.27 3ng4C1 TYR 59 H 0.12 0.57 -0.15 -0.55 8.29 8.29 3ng4C1 TYR 59 HA -0.03 -0.00 0.47 -0.75 4.56 4.24 3ng4C1 TYR 59 HB2 -0.03 0.01 0.16 -0.04 3.06 3.17 3ng4C1 TYR 59 HB3 -0.04 0.18 0.25 -0.04 2.98 3.33 3ng4C1 TYR 59 HD2 0.01 -0.03 0.08 -0.04 7.15 7.17 3ng4C1 TYR 59 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 3ng4C1 HIS 60 H -0.01 0.43 -0.18 -0.55 8.41 8.11 3ng4C1 HIS 60 HA -0.78 0.01 0.41 -0.75 4.63 3.52 3ng4C1 HIS 60 HB2 0.00 0.04 0.08 -0.04 3.26 3.35 3ng4C1 HIS 60 HB3 0.06 0.08 0.01 -0.04 3.20 3.30 3ng4C1 HIS 60 HD2 -0.76 -0.07 -0.06 -0.04 6.97 6.04 3ng4C1 HIS 60 HE1 -0.69 -0.03 0.04 -0.04 7.75 7.03 3ng4C1 VAL 61 H 0.07 0.64 -0.09 -0.55 8.24 8.31 3ng4C1 VAL 61 HA 0.11 0.23 0.47 -0.75 4.13 4.19 3ng4C1 VAL 61 HB 0.08 -0.01 0.04 -0.04 2.12 2.18 3ng4C1 VAL 61 HG13 0.06 0.03 -0.20 -0.04 0.97 0.82 3ng4C1 VAL 61 HG23 0.13 0.01 -0.24 -0.04 0.95 0.81 3ng4C1 ARG 62 H 0.04 0.60 0.11 -0.55 8.46 8.66 3ng4C1 ARG 62 HA 0.02 0.10 0.50 -0.75 4.34 4.21 3ng4C1 ARG 62 HB2 0.04 0.13 0.14 -0.04 1.90 2.18 3ng4C1 ARG 62 HB3 0.03 -0.05 0.02 -0.04 1.80 1.76 3ng4C1 ARG 62 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 3ng4C1 ARG 62 HG3 0.04 -0.04 0.02 -0.04 1.67 1.65 3ng4C1 ARG 62 HD2 0.03 -0.03 0.02 -0.04 3.22 3.21 3ng4C1 ARG 62 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 3ng4C1 ASN 63 H 0.01 0.31 -0.05 -0.55 8.53 8.25 3ng4C1 ASN 63 HA 0.01 0.14 0.68 -0.75 4.76 4.84 3ng4C1 ASN 63 HB2 0.18 0.20 0.25 -0.04 2.88 3.48 3ng4C1 ASN 63 HB3 0.09 -0.05 0.01 -0.04 2.79 2.80 3ng4C1 ASN 63 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 3ng4C1 ASN 63 HD22 0.03 0.08 -0.07 -0.04 7.74 7.74 3ng4C1 LEU 64 H -0.28 0.49 0.16 -0.55 8.37 8.20 3ng4C1 LEU 64 HA -0.27 0.06 0.58 -0.75 4.35 3.96 3ng4C1 LEU 64 HB2 -1.19 0.19 0.21 -0.04 1.64 0.80 3ng4C1 LEU 64 HB3 -1.20 -0.05 0.15 -0.04 1.64 0.49 3ng4C1 LEU 64 HG -1.04 0.08 -0.01 -0.04 1.64 0.62 3ng4C1 LEU 64 HD13 -1.57 -0.03 0.02 -0.04 0.93 -0.69 3ng4C1 LEU 64 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.47 3ng4C1 GLY 65 H -0.09 0.00 -0.78 -0.55 8.43 7.02 3ng4C1 GLY 65 HA2 0.03 0.28 0.21 -0.51 4.01 4.03 3ng4C1 GLY 65 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 3ng4C1 TRP 66 H 0.09 0.56 -0.01 -0.55 7.97 8.06 3ng4C1 TRP 66 HA -0.03 0.09 0.53 -0.75 4.62 4.46 3ng4C1 TRP 66 HB2 -0.03 0.05 -0.14 -0.04 3.23 3.07 3ng4C1 TRP 66 HB3 -0.04 -0.12 0.03 -0.04 3.23 3.06 3ng4C1 TRP 66 HD1 -0.06 0.12 -0.25 -0.04 7.22 6.98 3ng4C1 TRP 66 HE1 -0.09 -0.00 -0.00 -0.04 10.20 10.06 3ng4C1 TRP 66 HE3 -0.20 0.06 0.04 -0.04 7.59 7.45 3ng4C1 TRP 66 HZ2 -0.15 -0.02 -0.01 -0.04 7.44 7.22 3ng4C1 TRP 66 HZ3 -0.60 -0.07 0.15 -0.04 7.13 6.58 3ng4C1 TRP 66 HH2 -0.26 -0.03 -0.00 -0.04 7.19 6.85 3ng4C1 CYS 67 H 0.07 0.12 0.10 -0.55 8.50 8.24 3ng4C1 CYS 67 HA 0.07 0.18 0.37 -0.75 4.58 4.44 3ng4C1 CYS 67 HB2 0.01 -0.20 -0.24 -0.04 2.97 2.51 3ng4C1 CYS 67 HB3 0.00 0.09 -0.01 -0.04 2.97 3.01 3ng4C1 ASP 68 H 0.20 0.25 -0.34 -0.55 8.40 7.96 3ng4C1 ASP 68 HA 0.13 0.11 0.36 -0.75 4.63 4.48 3ng4C1 ASP 68 HB2 0.06 -0.03 -0.29 -0.04 2.71 2.40 3ng4C1 ASP 68 HB3 0.07 0.10 -0.22 -0.04 2.70 2.62 3ng4C1 VAL 69 H 0.20 0.14 0.07 -0.55 8.24 8.10 3ng4C1 VAL 69 HA 0.25 0.02 0.50 -0.75 4.13 4.15 3ng4C1 VAL 69 HB 0.18 0.02 0.13 -0.04 2.12 2.41 3ng4C1 VAL 69 HG13 0.21 0.05 -0.05 -0.04 0.97 1.14 3ng4C1 VAL 69 HG23 -0.06 -0.05 -0.08 -0.04 0.95 0.72 3ng4C1 GLY 70 H 0.79 0.10 0.16 -0.55 8.43 8.93 3ng4C1 GLY 70 HA2 0.03 0.10 0.35 -0.51 4.01 3.97 3ng4C1 GLY 70 HA3 0.08 0.26 0.36 -0.51 4.01 4.20 3ng4C1 TYR 71 H -0.09 -0.00 -0.32 -0.55 8.29 7.32 3ng4C1 TYR 71 HA 0.06 0.09 0.43 -0.75 4.56 4.39 3ng4C1 TYR 71 HB2 -0.00 -0.05 -0.19 -0.04 3.06 2.78 3ng4C1 TYR 71 HB3 -0.03 0.15 -0.02 -0.04 2.98 3.04 3ng4C1 TYR 71 HD2 0.04 0.02 -0.18 -0.04 7.15 6.99 3ng4C1 TYR 71 HE2 0.13 0.04 -0.08 -0.04 6.85 6.89 3ng4C1 ASN 72 H -0.02 0.47 0.35 -0.55 8.53 8.78 3ng4C1 ASN 72 HA -0.29 0.03 0.60 -0.75 4.76 4.34 3ng4C1 ASN 72 HB2 -0.12 0.04 0.16 -0.04 2.88 2.91 3ng4C1 ASN 72 HB3 -0.53 0.08 -0.02 -0.04 2.79 2.27 3ng4C1 ASN 72 HD21 0.03 0.22 0.05 -0.04 7.03 7.29 3ng4C1 ASN 72 HD22 -0.14 0.34 0.00 -0.04 7.74 7.90 3ng4C1 PHE 73 H -0.03 0.45 0.24 -0.55 8.34 8.45 3ng4C1 PHE 73 HA -0.09 0.16 0.76 -0.75 4.62 4.70 3ng4C1 PHE 73 HB2 -0.22 -0.05 -0.08 -0.04 3.15 2.76 3ng4C1 PHE 73 HB3 -0.19 0.05 -0.06 -0.04 3.06 2.82 3ng4C1 PHE 73 HD2 -0.33 0.01 -0.22 -0.04 7.28 6.70 3ng4C1 PHE 73 HE2 -1.10 0.04 -0.19 -0.04 7.38 6.09 3ng4C1 PHE 73 HZ -2.19 -0.04 -0.12 -0.04 7.32 4.92 3ng4C1 LEU 74 H 0.06 0.66 0.29 -0.55 8.37 8.83 3ng4C1 LEU 74 HA -0.15 0.24 1.07 -0.75 4.35 4.76 3ng4C1 LEU 74 HB2 -0.13 -0.03 0.02 -0.04 1.64 1.46 3ng4C1 LEU 74 HB3 -0.16 0.00 -0.01 -0.04 1.64 1.43 3ng4C1 LEU 74 HG -0.03 0.01 -0.20 -0.04 1.64 1.37 3ng4C1 LEU 74 HD13 -0.11 -0.02 -0.25 -0.04 0.93 0.51 3ng4C1 LEU 74 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 3ng4C1 ILE 75 H -0.22 0.69 0.35 -0.55 8.25 8.52 3ng4C1 ILE 75 HA -0.10 0.24 0.99 -0.75 4.18 4.55 3ng4C1 ILE 75 HB -0.82 -0.13 0.09 -0.04 1.89 0.99 3ng4C1 ILE 75 HG12 -0.55 -0.04 -0.33 -0.04 1.49 0.53 3ng4C1 ILE 75 HG13 -1.01 0.03 -0.18 -0.04 1.21 0.01 3ng4C1 ILE 75 HG23 -0.28 0.04 -0.13 -0.04 0.93 0.53 3ng4C1 ILE 75 HD13 -0.23 0.04 -0.37 -0.04 0.88 0.29 3ng4C1 GLY 76 H 0.10 0.70 0.33 -0.55 8.43 9.02 3ng4C1 GLY 76 HA2 0.04 0.15 0.81 -0.51 4.01 4.49 3ng4C1 GLY 76 HA3 0.13 -0.02 0.36 -0.51 4.01 3.97 3ng4C1 GLU 77 H 0.10 0.33 0.36 -0.55 8.60 8.85 3ng4C1 GLU 77 HA 0.13 0.09 0.62 -0.75 4.29 4.37 3ng4C1 GLU 77 HB2 0.13 0.43 0.28 -0.04 2.09 2.89 3ng4C1 GLU 77 HB3 0.10 -0.02 0.25 -0.04 1.99 2.27 3ng4C1 GLU 77 HG2 0.24 -0.03 0.07 -0.04 2.34 2.58 3ng4C1 GLU 77 HG3 0.22 0.02 0.20 -0.04 2.34 2.74 3ng4C1 ASP 78 H 0.10 -0.05 -0.44 -0.55 8.40 7.47 3ng4C1 ASP 78 HA 0.06 0.26 0.44 -0.75 4.63 4.65 3ng4C1 ASP 78 HB2 0.08 0.10 -0.15 -0.04 2.71 2.69 3ng4C1 ASP 78 HB3 0.08 -0.19 -0.51 -0.04 2.70 2.04 3ng4C1 GLY 79 H 0.08 0.29 -0.66 -0.55 8.43 7.59 3ng4C1 GLY 79 HA2 0.04 0.09 -0.16 -0.51 4.01 3.47 3ng4C1 GLY 79 HA3 0.03 0.09 0.37 -0.51 4.01 3.99 3ng4C1 LEU 80 H 0.08 -0.09 -0.14 -0.55 8.37 7.67 3ng4C1 LEU 80 HA -0.07 0.33 0.70 -0.75 4.35 4.56 3ng4C1 LEU 80 HB2 -0.00 -0.17 -0.05 -0.04 1.64 1.39 3ng4C1 LEU 80 HB3 -0.29 0.12 0.05 -0.04 1.64 1.47 3ng4C1 LEU 80 HG 0.03 0.01 -0.26 -0.04 1.64 1.37 3ng4C1 LEU 80 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3ng4C1 LEU 80 HD23 -0.04 0.08 -0.14 -0.04 0.89 0.75 3ng4C1 VAL 81 H -0.18 0.33 0.22 -0.55 8.24 8.07 3ng4C1 VAL 81 HA -0.08 0.20 0.96 -0.75 4.13 4.46 3ng4C1 VAL 81 HB -0.15 -0.02 0.01 -0.04 2.12 1.92 3ng4C1 VAL 81 HG13 -0.17 0.01 -0.24 -0.04 0.97 0.52 3ng4C1 VAL 81 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.64 3ng4C1 TYR 82 H 0.10 0.84 0.32 -0.55 8.29 9.00 3ng4C1 TYR 82 HA 0.01 0.19 0.94 -0.75 4.56 4.94 3ng4C1 TYR 82 HB2 -0.33 -0.10 0.05 -0.04 3.06 2.64 3ng4C1 TYR 82 HB3 -0.75 0.12 -0.08 -0.04 2.98 2.22 3ng4C1 TYR 82 HD2 -0.22 0.09 -0.15 -0.04 7.15 6.82 3ng4C1 TYR 82 HE2 -0.01 -0.04 -0.14 -0.04 6.85 6.62 3ng4C1 GLU 83 H 0.30 0.68 0.18 -0.55 8.60 9.22 3ng4C1 GLU 83 HA 0.25 0.00 0.53 -0.75 4.29 4.31 3ng4C1 GLU 83 HB2 0.21 0.02 0.00 -0.04 2.09 2.28 3ng4C1 GLU 83 HB3 0.35 -0.13 0.18 -0.04 1.99 2.35 3ng4C1 GLU 83 HG2 0.05 0.32 -0.22 -0.04 2.34 2.45 3ng4C1 GLU 83 HG3 0.05 -0.05 -0.03 -0.04 2.34 2.27 3ng4C1 GLY 84 H -0.25 0.36 0.31 -0.55 8.43 8.30 3ng4C1 GLY 84 HA2 0.29 0.09 0.68 -0.51 4.01 4.56 3ng4C1 GLY 84 HA3 -0.00 0.06 0.12 -0.51 4.01 3.68 3ng4C1 ARG 85 H -0.09 0.55 0.28 -0.55 8.46 8.65 3ng4C1 ARG 85 HA -0.03 0.06 0.57 -0.75 4.34 4.18 3ng4C1 ARG 85 HB2 -0.08 0.00 -0.14 -0.04 1.90 1.65 3ng4C1 ARG 85 HB3 -0.04 -0.00 -0.10 -0.04 1.80 1.61 3ng4C1 ARG 85 HG2 0.02 -0.10 -0.11 -0.04 1.67 1.44 3ng4C1 ARG 85 HG3 0.02 0.12 -0.23 -0.04 1.67 1.54 3ng4C1 ARG 85 HD2 -0.02 0.05 -0.25 -0.04 3.22 2.97 3ng4C1 ARG 85 HD3 -0.02 -0.05 -0.18 -0.04 3.22 2.92 3ng4C1 GLY 86 H -0.66 0.40 -0.07 -0.55 8.43 7.55 3ng4C1 GLY 86 HA2 -1.28 -0.00 0.23 -0.51 4.01 2.45 3ng4C1 GLY 86 HA3 -0.27 0.04 0.37 -0.51 4.01 3.64 3ng4C1 TRP 87 H 0.08 0.12 0.12 -0.55 7.97 7.74 3ng4C1 TRP 87 HA 0.15 0.10 0.42 -0.75 4.62 4.53 3ng4C1 TRP 87 HB2 0.10 0.01 0.02 -0.04 3.23 3.31 3ng4C1 TRP 87 HB3 0.09 0.07 -0.00 -0.04 3.23 3.35 3ng4C1 TRP 87 HD1 0.14 0.02 -0.00 -0.04 7.22 7.35 3ng4C1 TRP 87 HE1 0.02 -0.02 -0.08 -0.04 10.20 10.08 3ng4C1 TRP 87 HE3 0.17 0.09 -0.07 -0.04 7.59 7.74 3ng4C1 TRP 87 HZ2 -0.30 0.02 -0.08 -0.04 7.44 7.03 3ng4C1 TRP 87 HZ3 -0.01 0.03 -0.14 -0.04 7.13 6.97 3ng4C1 TRP 87 HH2 -0.24 0.08 -0.13 -0.04 7.19 6.86 3ng4C1 ASN 88 H 0.14 0.06 -0.18 -0.55 8.53 8.00 3ng4C1 ASN 88 HA 0.14 0.25 0.76 -0.75 4.76 5.15 3ng4C1 ASN 88 HB2 0.08 0.03 -0.02 -0.04 2.88 2.93 3ng4C1 ASN 88 HB3 0.08 0.04 0.09 -0.04 2.79 2.96 3ng4C1 ASN 88 HD21 0.17 -0.00 -0.02 -0.04 7.03 7.13 3ng4C1 ASN 88 HD22 0.11 0.03 -0.00 -0.04 7.74 7.84 3ng4C1 ILE 89 H 0.03 0.18 -0.20 -0.55 8.25 7.70 3ng4C1 ILE 89 HA 0.02 0.26 0.91 -0.75 4.18 4.62 3ng4C1 ILE 89 HB -0.02 0.10 -0.01 -0.04 1.89 1.92 3ng4C1 ILE 89 HG12 0.02 -0.16 -0.19 -0.04 1.49 1.11 3ng4C1 ILE 89 HG13 0.00 -0.01 -0.09 -0.04 1.21 1.07 3ng4C1 ILE 89 HG23 -0.01 0.04 -0.32 -0.04 0.93 0.59 3ng4C1 ILE 89 HD13 0.01 0.01 -0.28 -0.04 0.88 0.57 3ng4C1 LYS 90 H 0.00 0.62 0.09 -0.55 8.42 8.58 3ng4C1 LYS 90 HA 0.04 0.06 0.23 -0.75 4.32 3.90 3ng4C1 LYS 90 HB2 0.00 0.04 -0.21 -0.04 1.87 1.66 3ng4C1 LYS 90 HB3 -0.04 -0.10 -0.02 -0.04 1.79 1.59 3ng4C1 LYS 90 HG2 -0.08 0.21 -0.26 -0.04 1.46 1.29 3ng4C1 LYS 90 HG3 -0.00 0.23 -0.20 -0.04 1.46 1.45 3ng4C1 LYS 90 HD2 -0.06 -0.09 -0.28 -0.04 1.69 1.22 3ng4C1 LYS 90 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.52 3ng4C1 LYS 90 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.81 3ng4C1 LYS 90 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.79 3ng4C1 GLY 91 H 0.09 0.15 0.18 -0.55 8.43 8.30 3ng4C1 GLY 91 HA2 -0.00 0.15 0.51 -0.51 4.01 4.16 3ng4C1 GLY 91 HA3 0.23 -0.05 0.35 -0.51 4.01 4.02 3ng4C1 ALA 92 H -0.06 0.65 0.15 -0.55 8.40 8.59 3ng4C1 ALA 92 HA -0.40 0.08 0.66 -0.75 4.34 3.92 3ng4C1 ALA 92 HB3 -0.90 0.02 0.09 -0.04 1.41 0.57 3ng4C1 HIS 93 H -0.64 0.03 -0.05 -0.55 8.41 7.21 3ng4C1 HIS 93 HA 0.03 0.21 0.81 -0.75 4.63 4.92 3ng4C1 HIS 93 HB2 0.15 -0.01 -0.11 -0.04 3.26 3.24 3ng4C1 HIS 93 HB3 0.07 0.03 -0.41 -0.04 3.20 2.84 3ng4C1 HIS 93 HD2 0.02 0.03 -0.52 -0.04 6.97 6.44 3ng4C1 HIS 93 HE1 0.08 0.19 -0.12 -0.04 7.75 7.85 3ng4C1 ALA 94 H -0.32 -0.01 0.06 -0.55 8.40 7.58 3ng4C1 ALA 94 HA 0.14 0.23 0.62 -0.75 4.34 4.57 3ng4C1 ALA 94 HB3 0.17 0.03 -0.15 -0.04 1.41 1.41 3ng4C1 GLY 95 H -0.03 -0.01 -0.00 -0.55 8.43 7.84 3ng4C1 GLY 95 HA2 0.02 0.10 0.33 -0.51 4.01 3.95 3ng4C1 GLY 95 HA3 0.10 0.22 0.66 -0.51 4.01 4.48 3ng4C1 PRO 96 HA -0.07 0.12 0.45 -0.51 4.44 4.43 3ng4C1 PRO 96 HB2 -0.05 0.09 -0.04 -0.04 2.28 2.24 3ng4C1 PRO 96 HB3 -0.05 0.04 0.11 -0.04 2.02 2.09 3ng4C1 PRO 96 HG2 -0.01 0.05 0.08 -0.04 2.03 2.10 3ng4C1 PRO 96 HG3 -0.01 0.08 0.09 -0.04 2.03 2.14 3ng4C1 PRO 96 HD2 0.04 0.15 0.25 -0.04 3.68 4.07 3ng4C1 PRO 96 HD3 -0.00 0.14 0.21 -0.04 3.65 3.95 3ng4C1 THR 97 H -0.01 0.10 -0.15 -0.55 8.28 7.67 3ng4C1 THR 97 HA -0.19 0.13 0.47 -0.75 4.39 4.05 3ng4C1 THR 97 HB -0.07 0.01 0.07 -0.04 4.32 4.29 3ng4C1 THR 97 HG23 -0.71 0.02 -0.14 -0.04 1.22 0.35 3ng4C1 TRP 98 H 0.13 0.07 -0.28 -0.55 7.97 7.34 3ng4C1 TRP 98 HA -0.04 0.19 0.67 -0.75 4.62 4.69 3ng4C1 TRP 98 HB2 -0.01 0.18 -0.05 -0.04 3.23 3.31 3ng4C1 TRP 98 HB3 0.02 -0.06 -0.11 -0.04 3.23 3.04 3ng4C1 TRP 98 HD1 -0.01 0.07 0.02 -0.04 7.22 7.26 3ng4C1 TRP 98 HE1 -0.04 0.04 -0.00 -0.04 10.20 10.15 3ng4C1 TRP 98 HE3 -0.20 -0.06 -0.12 -0.04 7.59 7.18 3ng4C1 TRP 98 HZ2 -0.12 0.02 -0.04 -0.04 7.44 7.26 3ng4C1 TRP 98 HZ3 -2.01 0.01 -0.08 -0.04 7.13 5.01 3ng4C1 TRP 98 HH2 -0.43 0.02 -0.05 -0.04 7.19 6.69 3ng4C1 ASN 99 H 0.02 0.51 -0.14 -0.55 8.53 8.37 3ng4C1 ASN 99 HA -0.10 -0.08 0.20 -0.75 4.76 4.03 3ng4C1 ASN 99 HB2 -0.11 0.05 0.09 -0.04 2.88 2.88 3ng4C1 ASN 99 HB3 -0.14 0.16 -0.06 -0.04 2.79 2.71 3ng4C1 ASN 99 HD21 -0.26 -0.30 -0.00 -0.04 7.03 6.43 3ng4C1 ASN 99 HD22 -0.19 0.11 -0.17 -0.04 7.74 7.44 3ng4C1 PRO 100 HA 0.01 0.07 0.47 -0.51 4.44 4.48 3ng4C1 PRO 100 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.22 3ng4C1 PRO 100 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 3ng4C1 PRO 100 HG2 -0.09 0.10 -0.13 -0.04 2.03 1.87 3ng4C1 PRO 100 HG3 -0.07 0.06 0.05 -0.04 2.03 2.03 3ng4C1 PRO 100 HD2 -0.06 -0.12 -0.65 -0.04 3.68 2.81 3ng4C1 PRO 100 HD3 -0.06 0.04 0.05 -0.04 3.65 3.63 3ng4C1 ILE 101 H 0.08 0.31 -0.60 -0.55 8.25 7.50 3ng4C1 ILE 101 HA 0.12 0.23 1.08 -0.75 4.18 4.86 3ng4C1 ILE 101 HB 0.24 -0.10 0.20 -0.04 1.89 2.20 3ng4C1 ILE 101 HG12 -0.12 0.07 -0.02 -0.04 1.49 1.38 3ng4C1 ILE 101 HG13 0.14 -0.01 -0.18 -0.04 1.21 1.11 3ng4C1 ILE 101 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 3ng4C1 ILE 101 HD13 -0.64 -0.03 -0.01 -0.04 0.88 0.16 3ng4C1 SER 102 H 0.23 0.33 -0.04 -0.55 8.46 8.43 3ng4C1 SER 102 HA 0.35 0.26 0.85 -0.75 4.49 5.20 3ng4C1 SER 102 HB2 0.37 -0.09 -0.23 -0.04 3.95 3.96 3ng4C1 SER 102 HB3 0.51 -0.01 -0.23 -0.04 3.93 4.16 3ng4C1 ILE 103 H 0.25 0.57 0.35 -0.55 8.25 8.86 3ng4C1 ILE 103 HA 0.17 0.17 0.79 -0.75 4.18 4.55 3ng4C1 ILE 103 HB 0.22 0.04 0.13 -0.04 1.89 2.24 3ng4C1 ILE 103 HG12 0.28 0.06 -0.18 -0.04 1.49 1.61 3ng4C1 ILE 103 HG13 0.55 -0.03 -0.09 -0.04 1.21 1.60 3ng4C1 ILE 103 HG23 0.16 -0.05 -0.30 -0.04 0.93 0.70 3ng4C1 ILE 103 HD13 0.26 0.03 -0.00 -0.04 0.88 1.13 3ng4C1 GLY 104 H -0.14 0.17 0.11 -0.55 8.43 8.02 3ng4C1 GLY 104 HA2 -0.35 0.31 0.82 -0.51 4.01 4.27 3ng4C1 GLY 104 HA3 -1.43 -0.03 0.26 -0.51 4.01 2.31 3ng4C1 ILE 105 H -0.02 0.56 0.25 -0.55 8.25 8.49 3ng4C1 ILE 105 HA -0.02 0.27 1.10 -0.75 4.18 4.77 3ng4C1 ILE 105 HB -0.07 -0.02 -0.07 -0.04 1.89 1.69 3ng4C1 ILE 105 HG12 0.12 0.07 -0.03 -0.04 1.49 1.61 3ng4C1 ILE 105 HG13 0.10 -0.08 -0.13 -0.04 1.21 1.06 3ng4C1 ILE 105 HG23 0.07 0.02 -0.26 -0.04 0.93 0.72 3ng4C1 ILE 105 HD13 0.13 0.00 -0.14 -0.04 0.88 0.83 3ng4C1 SER 106 H -0.21 0.55 0.33 -0.55 8.46 8.59 3ng4C1 SER 106 HA -0.07 0.29 0.99 -0.75 4.49 4.95 3ng4C1 SER 106 HB2 -1.40 0.02 -0.22 -0.04 3.95 2.30 3ng4C1 SER 106 HB3 -1.01 -0.04 -0.02 -0.04 3.93 2.82 3ng4C1 PHE 107 H 0.35 0.60 0.34 -0.55 8.34 9.08 3ng4C1 PHE 107 HA 0.01 0.14 0.78 -0.75 4.62 4.79 3ng4C1 PHE 107 HB2 -0.03 0.01 0.22 -0.04 3.15 3.31 3ng4C1 PHE 107 HB3 -0.09 0.00 -0.03 -0.04 3.06 2.91 3ng4C1 PHE 107 HD2 -0.08 0.05 -0.03 -0.04 7.28 7.18 3ng4C1 PHE 107 HE2 0.04 -0.00 -0.25 -0.04 7.38 7.14 3ng4C1 PHE 107 HZ 0.19 0.03 -0.10 -0.04 7.32 7.40 3ng4C1 MET 108 H 0.12 0.67 0.32 -0.55 8.47 9.04 3ng4C1 MET 108 HA 0.04 -0.01 0.55 -0.75 4.52 4.35 3ng4C1 MET 108 HB2 -0.00 -0.07 0.28 -0.04 2.15 2.31 3ng4C1 MET 108 HB3 -0.04 0.08 0.08 -0.04 2.03 2.10 3ng4C1 MET 108 HG2 -0.11 0.01 -0.08 -0.04 2.63 2.41 3ng4C1 MET 108 HG3 -0.12 0.02 -0.07 -0.04 2.56 2.35 3ng4C1 MET 108 HE3 -0.45 -0.02 -0.15 -0.04 2.10 1.44 3ng4C1 GLY 109 H 0.06 0.07 0.26 -0.55 8.43 8.28 3ng4C1 GLY 109 HA2 -0.06 0.29 -0.25 -0.51 4.01 3.48 3ng4C1 GLY 109 HA3 -0.16 0.06 0.41 -0.51 4.01 3.81 3ng4C1 ASN 110 H -0.32 0.25 0.05 -0.55 8.53 7.96 3ng4C1 ASN 110 HA -0.29 0.06 1.06 -0.75 4.76 4.83 3ng4C1 ASN 110 HB2 -0.17 0.25 -0.27 -0.04 2.88 2.65 3ng4C1 ASN 110 HB3 -0.12 0.01 0.09 -0.04 2.79 2.73 3ng4C1 ASN 110 HD21 0.02 -0.04 0.04 -0.04 7.03 7.01 3ng4C1 ASN 110 HD22 -0.10 0.47 0.09 -0.04 7.74 8.17 3ng4C1 TYR 111 H 0.94 0.18 0.05 -0.55 8.29 8.90 3ng4C1 TYR 111 HA 0.05 0.27 0.95 -0.75 4.56 5.08 3ng4C1 TYR 111 HB2 0.03 0.27 0.24 -0.04 3.06 3.55 3ng4C1 TYR 111 HB3 -0.04 0.07 0.25 -0.04 2.98 3.22 3ng4C1 TYR 111 HD2 0.12 0.07 -0.37 -0.04 7.15 6.92 3ng4C1 TYR 111 HE2 0.09 0.03 -0.46 -0.04 6.85 6.48 3ng4C1 MET 112 H 0.11 0.18 -0.17 -0.55 8.47 8.04 3ng4C1 MET 112 HA 0.03 -0.17 0.77 -0.75 4.52 4.40 3ng4C1 MET 112 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 3ng4C1 MET 112 HB3 0.03 0.12 0.05 -0.04 2.03 2.18 3ng4C1 MET 112 HG2 0.14 -0.12 0.03 -0.04 2.63 2.64 3ng4C1 MET 112 HG3 0.07 0.11 0.04 -0.04 2.56 2.75 3ng4C1 MET 112 HE3 -0.00 0.05 0.06 -0.04 2.10 2.16 3ng4C1 ASN 113 H 0.02 0.09 -0.04 -0.55 8.53 8.05 3ng4C1 ASN 113 HA 0.01 0.24 0.81 -0.75 4.76 5.07 3ng4C1 ASN 113 HB2 -0.00 -0.00 0.04 -0.04 2.88 2.87 3ng4C1 ASN 113 HB3 -0.00 0.05 0.16 -0.04 2.79 2.96 3ng4C1 ASN 113 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 3ng4C1 ASN 113 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 3ng4C1 ARG 114 H 0.05 0.08 -0.23 -0.55 8.46 7.80 3ng4C1 ARG 114 HA 0.02 0.19 0.74 -0.75 4.34 4.53 3ng4C1 ARG 114 HB2 -0.09 0.06 0.04 -0.04 1.90 1.87 3ng4C1 ARG 114 HB3 -0.01 0.10 -0.07 -0.04 1.80 1.78 3ng4C1 ARG 114 HG2 -0.05 0.07 0.01 -0.04 1.67 1.67 3ng4C1 ARG 114 HG3 -0.04 -0.07 -0.44 -0.04 1.67 1.09 3ng4C1 ARG 114 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3ng4C1 ARG 114 HD3 -0.17 0.02 0.00 -0.04 3.22 3.03 3ng4C1 VAL 115 H 0.05 0.17 0.08 -0.55 8.24 7.99 3ng4C1 VAL 115 HA 0.06 0.16 0.92 -0.75 4.13 4.51 3ng4C1 VAL 115 HB -0.03 0.11 0.03 -0.04 2.12 2.19 3ng4C1 VAL 115 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3ng4C1 VAL 115 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 3ng4C1 PRO 116 HA 0.22 0.08 0.49 -0.51 4.44 4.72 3ng4C1 PRO 116 HB2 -0.07 0.02 -0.09 -0.04 2.28 2.10 3ng4C1 PRO 116 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.92 3ng4C1 PRO 116 HG2 -0.97 0.06 0.01 -0.04 2.03 1.08 3ng4C1 PRO 116 HG3 -1.57 0.01 -0.02 -0.04 2.03 0.40 3ng4C1 PRO 116 HD2 -0.22 0.12 0.11 -0.04 3.68 3.65 3ng4C1 PRO 116 HD3 -0.31 0.10 0.15 -0.04 3.65 3.55 3ng4C1 PRO 117 HA 0.04 0.22 0.50 -0.51 4.44 4.69 3ng4C1 PRO 117 HB2 0.05 -0.05 0.11 -0.04 2.28 2.35 3ng4C1 PRO 117 HB3 0.04 0.10 0.17 -0.04 2.02 2.29 3ng4C1 PRO 117 HG2 0.09 -0.17 0.15 -0.04 2.03 2.05 3ng4C1 PRO 117 HG3 0.07 0.17 0.21 -0.04 2.03 2.45 3ng4C1 PRO 117 HD2 0.16 0.02 0.24 -0.04 3.68 4.06 3ng4C1 PRO 117 HD3 0.10 0.20 0.22 -0.04 3.65 4.12 3ng4C1 PRO 118 HA 0.05 0.10 0.31 -0.51 4.44 4.39 3ng4C1 PRO 118 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 3ng4C1 PRO 118 HB3 0.02 0.07 0.09 -0.04 2.02 2.17 3ng4C1 PRO 118 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 3ng4C1 PRO 118 HG3 0.02 0.09 0.08 -0.04 2.03 2.19 3ng4C1 PRO 118 HD2 0.03 0.10 0.22 -0.04 3.68 3.99 3ng4C1 PRO 118 HD3 0.03 0.18 0.22 -0.04 3.65 4.03 3ng4C1 ARG 119 H 0.04 0.13 -0.35 -0.55 8.46 7.73 3ng4C1 ARG 119 HA 0.03 0.11 0.29 -0.75 4.34 4.02 3ng4C1 ARG 119 HB2 0.03 0.08 0.02 -0.04 1.90 1.98 3ng4C1 ARG 119 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 3ng4C1 ARG 119 HG2 0.05 -0.09 -0.04 -0.04 1.67 1.55 3ng4C1 ARG 119 HG3 0.06 -0.05 -0.33 -0.04 1.67 1.31 3ng4C1 ARG 119 HD2 0.04 0.10 -0.66 -0.04 3.22 2.66 3ng4C1 ARG 119 HD3 0.03 -0.02 -0.08 -0.04 3.22 3.11 3ng4C1 ALA 120 H 0.09 0.31 -0.29 -0.55 8.40 7.97 3ng4C1 ALA 120 HA 0.07 0.10 0.53 -0.75 4.34 4.28 3ng4C1 ALA 120 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 3ng4C1 LEU 121 H 0.14 0.44 -0.17 -0.55 8.37 8.22 3ng4C1 LEU 121 HA 0.35 0.02 0.34 -0.75 4.35 4.31 3ng4C1 LEU 121 HB2 0.09 0.11 0.06 -0.04 1.64 1.87 3ng4C1 LEU 121 HB3 0.17 0.00 -0.02 -0.04 1.64 1.75 3ng4C1 LEU 121 HG 0.08 0.05 -0.16 -0.04 1.64 1.58 3ng4C1 LEU 121 HD13 0.07 0.00 -0.08 -0.04 0.93 0.88 3ng4C1 LEU 121 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 3ng4C1 ARG 122 H 0.05 0.52 -0.18 -0.55 8.46 8.30 3ng4C1 ARG 122 HA -0.04 0.03 0.41 -0.75 4.34 3.99 3ng4C1 ARG 122 HB2 0.00 0.06 0.09 -0.04 1.90 2.02 3ng4C1 ARG 122 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.69 3ng4C1 ARG 122 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 3ng4C1 ARG 122 HG3 0.01 0.16 0.02 -0.04 1.67 1.82 3ng4C1 ARG 122 HD2 -0.01 0.01 -0.02 -0.04 3.22 3.15 3ng4C1 ARG 122 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 3ng4C1 ALA 123 H 0.01 0.36 -0.39 -0.55 8.40 7.83 3ng4C1 ALA 123 HA -0.05 0.05 0.38 -0.75 4.34 3.97 3ng4C1 ALA 123 HB3 -0.04 0.08 -0.06 -0.04 1.41 1.35 3ng4C1 ALA 124 H 0.01 0.48 -0.25 -0.55 8.40 8.09 3ng4C1 ALA 124 HA -0.11 -0.01 0.27 -0.75 4.34 3.74 3ng4C1 ALA 124 HB3 0.12 0.02 -0.01 -0.04 1.41 1.51 3ng4C1 GLN 125 H -0.08 0.60 -0.12 -0.55 8.47 8.32 3ng4C1 GLN 125 HA -0.22 0.01 0.43 -0.75 4.36 3.82 3ng4C1 GLN 125 HB2 -0.15 0.07 0.13 -0.04 2.15 2.16 3ng4C1 GLN 125 HB3 -0.22 -0.02 -0.00 -0.04 2.02 1.73 3ng4C1 GLN 125 HG2 -0.46 0.03 0.05 -0.04 2.40 1.98 3ng4C1 GLN 125 HG3 -0.39 -0.02 -0.03 -0.04 2.39 1.91 3ng4C1 GLN 125 HE21 -1.34 -0.05 -0.01 -0.04 6.97 5.53 3ng4C1 GLN 125 HE22 -1.04 0.01 -0.04 -0.04 7.69 6.59 3ng4C1 ASN 126 H -0.08 0.72 -0.17 -0.55 8.53 8.46 3ng4C1 ASN 126 HA -0.06 0.00 0.43 -0.75 4.76 4.38 3ng4C1 ASN 126 HB2 -0.05 0.02 0.11 -0.04 2.88 2.93 3ng4C1 ASN 126 HB3 -0.06 0.10 0.15 -0.04 2.79 2.94 3ng4C1 ASN 126 HD21 -0.03 0.09 0.03 -0.04 7.03 7.08 3ng4C1 ASN 126 HD22 -0.05 -0.00 -0.08 -0.04 7.74 7.56 3ng4C1 LEU 127 H -0.08 0.49 -0.29 -0.55 8.37 7.94 3ng4C1 LEU 127 HA -0.05 0.00 0.31 -0.75 4.35 3.85 3ng4C1 LEU 127 HB2 -0.20 0.02 0.03 -0.04 1.64 1.45 3ng4C1 LEU 127 HB3 -0.13 0.21 0.11 -0.04 1.64 1.78 3ng4C1 LEU 127 HG -0.20 0.01 -0.43 -0.04 1.64 0.98 3ng4C1 LEU 127 HD13 -0.90 -0.02 -0.10 -0.04 0.93 -0.13 3ng4C1 LEU 127 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.14 3ng4C1 LEU 128 H -0.06 0.51 -0.18 -0.55 8.37 8.09 3ng4C1 LEU 128 HA -0.03 0.00 0.44 -0.75 4.35 4.00 3ng4C1 LEU 128 HB2 -0.07 0.09 0.08 -0.04 1.64 1.70 3ng4C1 LEU 128 HB3 -0.44 0.01 -0.04 -0.04 1.64 1.14 3ng4C1 LEU 128 HG -0.02 0.26 0.01 -0.04 1.64 1.85 3ng4C1 LEU 128 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.92 3ng4C1 LEU 128 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.66 3ng4C1 ALA 129 H -0.06 0.54 -0.18 -0.55 8.40 8.15 3ng4C1 ALA 129 HA -0.03 0.05 0.39 -0.75 4.34 4.00 3ng4C1 ALA 129 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3ng4C1 CYS 130 H -0.04 0.54 -0.28 -0.55 8.50 8.17 3ng4C1 CYS 130 HA -0.07 -0.02 0.39 -0.75 4.58 4.12 3ng4C1 CYS 130 HB2 -0.00 0.15 0.07 -0.04 2.97 3.14 3ng4C1 CYS 130 HB3 0.09 0.26 0.17 -0.04 2.97 3.45 3ng4C1 GLY 131 H -0.12 0.55 -0.17 -0.55 8.43 8.14 3ng4C1 GLY 131 HA2 -1.49 -0.05 0.30 -0.51 4.01 2.25 3ng4C1 GLY 131 HA3 -0.90 0.06 0.25 -0.51 4.01 2.91 3ng4C1 VAL 132 H -0.22 0.54 -0.25 -0.55 8.24 7.76 3ng4C1 VAL 132 HA -0.14 0.18 0.41 -0.75 4.13 3.83 3ng4C1 VAL 132 HB -0.04 0.09 0.14 -0.04 2.12 2.26 3ng4C1 VAL 132 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3ng4C1 VAL 132 HG23 0.06 0.07 -0.12 -0.04 0.95 0.92 3ng4C1 ALA 133 H -0.13 0.54 -0.09 -0.55 8.40 8.17 3ng4C1 ALA 133 HA -0.07 -0.00 0.38 -0.75 4.34 3.89 3ng4C1 ALA 133 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.40 3ng4C1 LEU 134 H -0.25 0.56 -0.14 -0.55 8.37 7.99 3ng4C1 LEU 134 HA -0.13 0.19 0.73 -0.75 4.35 4.38 3ng4C1 LEU 134 HB2 -0.53 -0.02 0.08 -0.04 1.64 1.13 3ng4C1 LEU 134 HB3 -0.28 -0.05 0.08 -0.04 1.64 1.36 3ng4C1 LEU 134 HG -0.19 0.10 0.02 -0.04 1.64 1.53 3ng4C1 LEU 134 HD13 -0.26 -0.05 -0.08 -0.04 0.93 0.50 3ng4C1 LEU 134 HD23 -0.06 0.02 0.05 -0.04 0.89 0.85 3ng4C1 GLY 135 H -0.19 0.41 -0.41 -0.55 8.43 7.69 3ng4C1 GLY 135 HA2 -0.10 0.10 0.32 -0.51 4.01 3.82 3ng4C1 GLY 135 HA3 -0.10 0.06 0.50 -0.51 4.01 3.96 3ng4C1 ALA 136 H -0.40 0.35 -0.06 -0.55 8.40 7.75 3ng4C1 ALA 136 HA -0.14 0.07 0.44 -0.75 4.34 3.95 3ng4C1 ALA 136 HB3 -0.70 -0.02 0.04 -0.04 1.41 0.68 3ng4C1 LEU 137 H -0.27 0.39 -0.20 -0.55 8.37 7.75 3ng4C1 LEU 137 HA -0.03 0.24 0.86 -0.75 4.35 4.67 3ng4C1 LEU 137 HB2 -0.24 -0.09 -0.35 -0.04 1.64 0.92 3ng4C1 LEU 137 HB3 -0.17 0.14 -0.12 -0.04 1.64 1.46 3ng4C1 LEU 137 HG -0.21 -0.13 -0.29 -0.04 1.64 0.97 3ng4C1 LEU 137 HD13 -0.38 0.01 -0.08 -0.04 0.93 0.44 3ng4C1 LEU 137 HD23 0.09 0.03 -0.14 -0.04 0.89 0.82 3ng4C1 ARG 138 H 0.05 0.64 0.01 -0.55 8.46 8.61 3ng4C1 ARG 138 HA 0.02 0.09 0.48 -0.75 4.34 4.17 3ng4C1 ARG 138 HB2 0.06 0.05 -0.05 -0.04 1.90 1.92 3ng4C1 ARG 138 HB3 0.03 -0.13 -0.05 -0.04 1.80 1.62 3ng4C1 ARG 138 HG2 0.01 0.00 -0.08 -0.04 1.67 1.55 3ng4C1 ARG 138 HG3 0.02 0.09 -0.50 -0.04 1.67 1.24 3ng4C1 ARG 138 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 3ng4C1 ARG 138 HD3 -0.00 -0.05 -0.05 -0.04 3.22 3.07 3ng4C1 SER 139 H 0.04 0.14 0.14 -0.55 8.46 8.24 3ng4C1 SER 139 HA 0.11 0.09 0.33 -0.75 4.49 4.27 3ng4C1 SER 139 HB2 0.05 0.00 0.04 -0.04 3.95 4.00 3ng4C1 SER 139 HB3 0.03 0.06 0.12 -0.04 3.93 4.10 3ng4C1 ASN 140 H 0.06 0.02 -0.29 -0.55 8.53 7.78 3ng4C1 ASN 140 HA 0.07 0.23 0.87 -0.75 4.76 5.17 3ng4C1 ASN 140 HB2 -0.03 0.06 0.14 -0.04 2.88 3.01 3ng4C1 ASN 140 HB3 -0.00 -0.04 0.00 -0.04 2.79 2.70 3ng4C1 ASN 140 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 3ng4C1 ASN 140 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 3ng4C1 TYR 141 H 0.24 0.37 -0.54 -0.55 8.29 7.81 3ng4C1 TYR 141 HA -0.02 0.10 0.42 -0.75 4.56 4.31 3ng4C1 TYR 141 HB2 0.04 0.00 -0.10 -0.04 3.06 2.96 3ng4C1 TYR 141 HB3 -0.01 0.09 0.05 -0.04 2.98 3.08 3ng4C1 TYR 141 HD2 -0.02 0.18 -0.28 -0.04 7.15 6.99 3ng4C1 TYR 141 HE2 -0.20 -0.05 -0.16 -0.04 6.85 6.40 3ng4C1 GLU 142 H 0.13 0.60 0.45 -0.55 8.60 9.23 3ng4C1 GLU 142 HA 0.11 0.41 1.01 -0.75 4.29 5.07 3ng4C1 GLU 142 HB2 0.16 -0.09 0.14 -0.04 2.09 2.27 3ng4C1 GLU 142 HB3 0.17 -0.00 0.03 -0.04 1.99 2.14 3ng4C1 GLU 142 HG2 0.04 0.07 -0.04 -0.04 2.34 2.36 3ng4C1 GLU 142 HG3 -0.02 0.08 -0.08 -0.04 2.34 2.28 3ng4C1 VAL 143 H 0.20 0.73 0.20 -0.55 8.24 8.82 3ng4C1 VAL 143 HA 0.30 0.22 0.96 -0.75 4.13 4.86 3ng4C1 VAL 143 HB 0.41 -0.03 -0.15 -0.04 2.12 2.31 3ng4C1 VAL 143 HG13 0.31 -0.03 -0.21 -0.04 0.97 0.99 3ng4C1 VAL 143 HG23 0.61 -0.00 -0.19 -0.04 0.95 1.32 3ng4C1 LYS 144 H 0.12 0.74 0.47 -0.55 8.42 9.19 3ng4C1 LYS 144 HA -0.14 0.20 0.97 -0.75 4.32 4.60 3ng4C1 LYS 144 HB2 -0.20 -0.10 -0.09 -0.04 1.87 1.43 3ng4C1 LYS 144 HB3 -0.27 0.02 0.05 -0.04 1.79 1.54 3ng4C1 LYS 144 HG2 0.01 0.00 -0.19 -0.04 1.46 1.24 3ng4C1 LYS 144 HG3 -0.63 -0.02 -0.11 -0.04 1.46 0.66 3ng4C1 LYS 144 HD2 -0.24 0.11 0.03 -0.04 1.69 1.55 3ng4C1 LYS 144 HD3 0.02 -0.00 -0.18 -0.04 1.68 1.47 3ng4C1 LYS 144 HE2 -0.56 -0.06 -0.07 -0.04 2.99 2.27 3ng4C1 LYS 144 HE3 -0.46 -0.05 -0.04 -0.04 2.99 2.40 3ng4C1 GLY 145 H 0.21 0.17 0.17 -0.55 8.43 8.43 3ng4C1 GLY 145 HA2 0.14 0.20 0.90 -0.51 4.01 4.74 3ng4C1 GLY 145 HA3 0.34 0.02 0.36 -0.51 4.01 4.23 3ng4C1 HIS 146 H 0.16 0.54 0.23 -0.55 8.41 8.80 3ng4C1 HIS 146 HA -0.00 0.04 0.20 -0.75 4.63 4.12 3ng4C1 HIS 146 HB2 0.07 0.05 -0.03 -0.04 3.26 3.32 3ng4C1 HIS 146 HB3 0.01 0.05 -0.19 -0.04 3.20 3.02 3ng4C1 HIS 146 HD2 0.04 -0.04 0.02 -0.04 6.97 6.95 3ng4C1 HIS 146 HE1 0.19 -0.03 -0.04 -0.04 7.75 7.83 3ng4C1 ARG 147 H -0.06 0.21 -0.08 -0.55 8.46 7.97 3ng4C1 ARG 147 HA -0.17 0.25 0.50 -0.75 4.34 4.17 3ng4C1 ARG 147 HB2 -0.25 -0.03 0.18 -0.04 1.90 1.77 3ng4C1 ARG 147 HB3 -0.25 0.17 0.01 -0.04 1.80 1.69 3ng4C1 ARG 147 HG2 -0.49 -0.09 0.03 -0.04 1.67 1.07 3ng4C1 ARG 147 HG3 -0.49 0.01 -0.24 -0.04 1.67 0.91 3ng4C1 ARG 147 HD2 -2.13 -0.05 -0.06 -0.04 3.22 0.93 3ng4C1 ARG 147 HD3 -0.59 -0.00 -0.03 -0.04 3.22 2.55 3ng4C1 ASP 148 H -0.03 0.41 -0.46 -0.55 8.40 7.77 3ng4C1 ASP 148 HA -0.04 0.09 0.67 -0.75 4.63 4.59 3ng4C1 ASP 148 HB2 -0.10 0.13 0.10 -0.04 2.71 2.80 3ng4C1 ASP 148 HB3 -0.07 0.03 0.11 -0.04 2.70 2.73 3ng4C1 VAL 149 H -0.11 0.37 -0.13 -0.55 8.24 7.83 3ng4C1 VAL 149 HA -0.15 0.22 0.97 -0.75 4.13 4.42 3ng4C1 VAL 149 HB -1.00 -0.05 0.09 -0.04 2.12 1.12 3ng4C1 VAL 149 HG13 -1.30 -0.01 -0.20 -0.04 0.97 -0.59 3ng4C1 VAL 149 HG23 -0.21 0.00 -0.06 -0.04 0.95 0.64 3ng4C1 GLN 150 H -0.04 0.40 0.19 -0.55 8.47 8.48 3ng4C1 GLN 150 HA 0.04 0.14 0.69 -0.75 4.36 4.48 3ng4C1 GLN 150 HB2 -0.01 -0.02 -0.16 -0.04 2.15 1.92 3ng4C1 GLN 150 HB3 0.02 0.03 -0.11 -0.04 2.02 1.92 3ng4C1 GLN 150 HG2 0.14 0.10 -0.09 -0.04 2.40 2.51 3ng4C1 GLN 150 HG3 0.20 0.02 -0.32 -0.04 2.39 2.25 3ng4C1 GLN 150 HE21 0.13 -0.07 -0.19 -0.04 6.97 6.80 3ng4C1 GLN 150 HE22 0.12 0.06 -0.16 -0.04 7.69 7.67 3ng4C1 PRO 151 HA -0.07 0.14 0.61 -0.51 4.44 4.61 3ng4C1 PRO 151 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.24 3ng4C1 PRO 151 HB3 -0.02 0.05 0.07 -0.04 2.02 2.07 3ng4C1 PRO 151 HG2 -0.00 -0.00 0.17 -0.04 2.03 2.15 3ng4C1 PRO 151 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3ng4C1 PRO 151 HD2 0.02 0.07 0.17 -0.04 3.68 3.90 3ng4C1 PRO 151 HD3 0.02 0.16 0.13 -0.04 3.65 3.92 3ng4C1 THR 152 H -0.13 0.43 0.31 -0.55 8.28 8.35 3ng4C1 THR 152 HA -0.08 0.07 0.61 -0.75 4.39 4.24 3ng4C1 THR 152 HB -0.26 0.20 -0.32 -0.04 4.32 3.90 3ng4C1 THR 152 HG23 -0.61 0.10 -0.42 -0.04 1.22 0.24 3ng4C1 LEU 153 H -0.04 0.13 0.17 -0.55 8.37 8.09 3ng4C1 LEU 153 HA -0.11 0.19 0.66 -0.75 4.35 4.33 3ng4C1 LEU 153 HB2 0.04 -0.02 0.12 -0.04 1.64 1.74 3ng4C1 LEU 153 HB3 -0.02 -0.11 0.06 -0.04 1.64 1.53 3ng4C1 LEU 153 HG -0.02 0.02 0.05 -0.04 1.64 1.65 3ng4C1 LEU 153 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3ng4C1 LEU 153 HD23 -0.05 0.03 0.01 -0.04 0.89 0.83 3ng4C1 SER 154 H -0.03 0.07 -0.03 -0.55 8.46 7.92 3ng4C1 SER 154 HA -0.44 -0.11 0.47 -0.75 4.49 3.66 3ng4C1 SER 154 HB2 0.25 0.08 0.14 -0.04 3.95 4.37 3ng4C1 SER 154 HB3 -0.08 0.09 0.00 -0.04 3.93 3.91 3ng4C1 PRO 155 HA -0.26 -0.13 0.33 -0.51 4.44 3.86 3ng4C1 PRO 155 HB2 -0.11 0.01 -0.04 -0.04 2.28 2.09 3ng4C1 PRO 155 HB3 0.03 0.08 -0.24 -0.04 2.02 1.85 3ng4C1 PRO 155 HG2 -0.05 0.04 -0.17 -0.04 2.03 1.81 3ng4C1 PRO 155 HG3 -0.00 0.10 -0.02 -0.04 2.03 2.07 3ng4C1 PRO 155 HD2 -0.04 0.16 0.23 -0.04 3.68 3.99 3ng4C1 PRO 155 HD3 0.06 -0.10 0.40 -0.04 3.65 3.98 3ng4C1 GLY 156 H -0.35 0.60 0.07 -0.55 8.43 8.20 3ng4C1 GLY 156 HA2 -0.13 -0.02 0.22 -0.51 4.01 3.58 3ng4C1 GLY 156 HA3 -0.10 -0.03 0.35 -0.51 4.01 3.73 3ng4C1 ASP 157 H -0.03 0.10 0.19 -0.55 8.40 8.11 3ng4C1 ASP 157 HA 0.01 0.08 0.37 -0.75 4.63 4.34 3ng4C1 ASP 157 HB2 -0.00 0.13 0.25 -0.04 2.71 3.04 3ng4C1 ASP 157 HB3 0.00 0.05 0.01 -0.04 2.70 2.71 3ng4C1 ARG 158 H 0.01 0.32 -0.03 -0.55 8.46 8.20 3ng4C1 ARG 158 HA -0.03 0.07 0.35 -0.75 4.34 3.98 3ng4C1 ARG 158 HB2 0.04 0.22 0.07 -0.04 1.90 2.19 3ng4C1 ARG 158 HB3 -0.01 -0.06 -0.14 -0.04 1.80 1.55 3ng4C1 ARG 158 HG2 0.03 0.04 -0.33 -0.04 1.67 1.36 3ng4C1 ARG 158 HG3 0.03 -0.13 -0.52 -0.04 1.67 1.01 3ng4C1 ARG 158 HD2 -0.00 -0.01 -0.16 -0.04 3.22 3.02 3ng4C1 ARG 158 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 3ng4C1 LEU 159 H -0.05 0.26 -0.08 -0.55 8.37 7.95 3ng4C1 LEU 159 HA -0.27 0.02 0.48 -0.75 4.35 3.83 3ng4C1 LEU 159 HB2 -0.41 -0.05 0.14 -0.04 1.64 1.28 3ng4C1 LEU 159 HB3 -0.20 0.28 0.13 -0.04 1.64 1.81 3ng4C1 LEU 159 HG -0.38 0.00 -0.16 -0.04 1.64 1.05 3ng4C1 LEU 159 HD13 -0.67 -0.02 0.06 -0.04 0.93 0.25 3ng4C1 LEU 159 HD23 -0.85 0.01 0.00 -0.04 0.89 0.01 3ng4C1 TYR 160 H -0.02 0.75 -0.18 -0.55 8.29 8.28 3ng4C1 TYR 160 HA -0.26 -0.02 0.40 -0.75 4.56 3.92 3ng4C1 TYR 160 HB2 -0.15 -0.03 -0.05 -0.04 3.06 2.79 3ng4C1 TYR 160 HB3 -0.14 0.08 0.02 -0.04 2.98 2.90 3ng4C1 TYR 160 HD2 -0.11 -0.02 -0.03 -0.04 7.15 6.95 3ng4C1 TYR 160 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.74 3ng4C1 GLU 161 H -0.11 0.42 -0.42 -0.55 8.60 7.95 3ng4C1 GLU 161 HA -0.29 0.02 0.35 -0.75 4.29 3.61 3ng4C1 GLU 161 HB2 -0.07 0.06 0.13 -0.04 2.09 2.17 3ng4C1 GLU 161 HB3 -0.11 0.17 0.20 -0.04 1.99 2.22 3ng4C1 GLU 161 HG2 -0.11 -0.01 -0.12 -0.04 2.34 2.07 3ng4C1 GLU 161 HG3 -0.11 -0.03 0.04 -0.04 2.34 2.20 3ng4C1 ILE 162 H -0.26 0.27 -0.25 -0.55 8.25 7.46 3ng4C1 ILE 162 HA -0.17 0.05 0.34 -0.75 4.18 3.65 3ng4C1 ILE 162 HB -0.28 0.08 0.22 -0.04 1.89 1.87 3ng4C1 ILE 162 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.38 3ng4C1 ILE 162 HG13 -0.11 0.08 0.04 -0.04 1.21 1.18 3ng4C1 ILE 162 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.81 3ng4C1 ILE 162 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.67 3ng4C1 ILE 163 H -0.67 0.60 -0.01 -0.55 8.25 7.62 3ng4C1 ILE 163 HA -2.35 -0.00 0.27 -0.75 4.18 1.35 3ng4C1 ILE 163 HB -0.88 -0.02 -0.03 -0.04 1.89 0.91 3ng4C1 ILE 163 HG12 -0.53 0.09 0.12 -0.04 1.49 1.13 3ng4C1 ILE 163 HG13 -0.77 0.12 -0.10 -0.04 1.21 0.41 3ng4C1 ILE 163 HG23 -1.25 0.02 -0.01 -0.04 0.93 -0.35 3ng4C1 ILE 163 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.62 3ng4C1 GLN 164 H -0.84 0.47 -0.34 -0.55 8.47 7.22 3ng4C1 GLN 164 HA -1.84 0.00 0.43 -0.75 4.36 2.20 3ng4C1 GLN 164 HB2 -0.58 0.15 0.06 -0.04 2.15 1.74 3ng4C1 GLN 164 HB3 -0.54 -0.05 0.05 -0.04 2.02 1.44 3ng4C1 GLN 164 HG2 -1.52 -0.09 0.01 -0.04 2.40 0.76 3ng4C1 GLN 164 HG3 -1.35 0.35 0.07 -0.04 2.39 1.42 3ng4C1 GLN 164 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3ng4C1 GLN 164 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.55 3ng4C1 THR 165 H -0.37 0.47 -0.48 -0.55 8.28 7.35 3ng4C1 THR 165 HA -0.06 0.15 0.74 -0.75 4.39 4.46 3ng4C1 THR 165 HB 0.04 -0.09 0.13 -0.04 4.32 4.36 3ng4C1 THR 165 HG23 -0.10 0.03 0.02 -0.04 1.22 1.14 3ng4C1 TRP 166 H -0.02 0.54 -0.17 -0.55 7.97 7.78 3ng4C1 TRP 166 HA 0.02 -0.02 0.31 -0.75 4.62 4.17 3ng4C1 TRP 166 HB2 0.11 0.17 0.14 -0.04 3.23 3.61 3ng4C1 TRP 166 HB3 0.12 -0.16 0.03 -0.04 3.23 3.17 3ng4C1 TRP 166 HD1 -0.02 -0.01 -0.19 -0.04 7.22 6.96 3ng4C1 TRP 166 HE1 -0.03 -0.04 -0.14 -0.04 10.20 9.95 3ng4C1 TRP 166 HE3 0.17 0.02 -0.07 -0.04 7.59 7.67 3ng4C1 TRP 166 HZ2 0.01 -0.05 -0.08 -0.04 7.44 7.28 3ng4C1 TRP 166 HZ3 0.16 -0.00 -0.11 -0.04 7.13 7.14 3ng4C1 TRP 166 HH2 0.19 -0.06 -0.08 -0.04 7.19 7.20 3ng4C1 SER 167 H 0.15 0.08 0.19 -0.55 8.46 8.33 3ng4C1 SER 167 HA 0.01 0.09 0.42 -0.75 4.49 4.26 3ng4C1 SER 167 HB2 -0.01 -0.02 0.17 -0.04 3.95 4.05 3ng4C1 SER 167 HB3 0.02 -0.07 0.10 -0.04 3.93 3.94 3ng4C1 HIS 168 H 0.27 -0.07 -0.23 -0.55 8.41 7.83 3ng4C1 HIS 168 HA -0.08 0.24 0.61 -0.75 4.63 4.65 3ng4C1 HIS 168 HB2 0.02 -0.15 -0.03 -0.04 3.26 3.06 3ng4C1 HIS 168 HB3 -0.28 0.03 -0.02 -0.04 3.20 2.90 3ng4C1 HIS 168 HD2 -0.13 -0.14 -0.03 -0.04 6.97 6.62 3ng4C1 HIS 168 HE1 -0.27 0.36 0.16 -0.04 7.75 7.95 3ng4C1 TYR 169 H 0.33 0.42 -0.43 -0.55 8.29 8.06 3ng4C1 TYR 169 HA 0.12 0.06 0.53 -0.75 4.56 4.51 3ng4C1 TYR 169 HB2 0.03 0.03 0.10 -0.04 3.06 3.19 3ng4C1 TYR 169 HB3 0.02 0.16 0.03 -0.04 2.98 3.15 3ng4C1 TYR 169 HD2 -0.07 -0.01 -0.21 -0.04 7.15 6.81 3ng4C1 TYR 169 HE2 -0.09 -0.15 -0.09 -0.04 6.85 6.48 3ng4C1 ARG 170 H -0.58 0.52 0.24 -0.55 8.46 8.09 3ng4C1 ARG 170 HA -0.10 0.09 0.73 -0.75 4.34 4.31 3ng4C1 ARG 170 HB2 -0.01 0.12 -0.06 -0.04 1.90 1.90 3ng4C1 ARG 170 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.83 3ng4C1 ARG 170 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 3ng4C1 ARG 170 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.52 3ng4C1 ARG 170 HD2 0.01 -0.02 0.07 -0.04 3.22 3.23 3ng4C1 ARG 170 HD3 0.01 0.08 0.01 -0.04 3.22 3.28 3ng4C1 ALA 171 H -0.08 0.14 -0.01 -0.55 8.40 7.91 3ng4C1 ALA 171 HA 0.00 0.05 0.08 -0.75 4.34 3.72 3ng4C1 ALA 171 HB3 0.06 0.02 0.07 -0.04 1.41 1.51