============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 6 1.000 6.963 10.988 23.711 -99.200 -91.000 PHE 21 1.000 -8.089 10.893 31.450 -99.200 -91.000 PHE 26 1.000 4.369 18.672 33.405 -99.200 -91.000 TRP 30 1.040 7.236 19.498 39.952 -99.200 -91.000 TRP6 30 1.020 6.898 21.070 38.214 -99.200 -91.000 PHE 36 1.000 8.896 14.776 34.718 -99.200 -91.000 PHE 61 1.000 3.676 8.030 23.549 -99.200 -91.000 TYR 64 0.840 10.649 3.854 34.095 -99.200 -91.000 HIS 69 0.900 5.251 1.352 30.696 -99.200 -91.000 PHE 78 1.000 6.128 1.548 34.796 -99.200 -91.000 TYR 88 0.840 13.145 7.891 42.031 -99.200 -91.000 PHE 106 1.000 -13.761 16.388 33.718 -99.200 -91.000 PHE 109 1.000 -17.086 20.907 33.008 -99.200 -91.000 TYR 112 0.840 -23.797 24.213 34.689 -99.200 -91.000 TYR 138 0.840 -12.302 12.537 52.066 -99.200 -91.000 PHE 147 1.000 -1.946 20.027 49.256 -99.200 -91.000 HIS 165 0.900 -7.038 25.106 36.196 -99.200 -91.000 TYR 174 0.840 -17.231 28.701 27.021 -99.200 -91.000 PHE 177 1.000 -21.031 26.680 39.270 -99.200 -91.000 PHE 183 1.000 -20.566 24.177 48.027 -99.200 -91.000 HIS 187 0.900 -14.324 28.484 47.091 -99.200 -91.000 TYR 189 0.840 -8.083 19.681 47.026 -99.200 -91.000 TYR 194 0.840 -5.737 27.018 41.282 -99.200 -91.000 PHE 199 1.000 -4.043 22.534 40.244 -99.200 -91.000 TYR 213 0.840 -14.509 21.205 28.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ma4B1 PRO 6 HA -0.05 -0.15 0.24 -0.51 4.44 3.96 3ma4B1 PRO 6 HB2 -0.15 0.02 -0.03 -0.04 2.28 2.07 3ma4B1 PRO 6 HB3 0.03 -0.02 0.05 -0.04 2.02 2.03 3ma4B1 PRO 6 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 3ma4B1 PRO 6 HG3 0.08 0.02 0.04 -0.04 2.03 2.13 3ma4B1 PRO 6 HD2 0.03 -0.00 0.04 -0.04 3.68 3.70 3ma4B1 PRO 6 HD3 0.04 -0.01 0.04 -0.04 3.65 3.67 3ma4B1 GLN 7 H -0.10 0.03 0.12 -0.55 8.47 7.97 3ma4B1 GLN 7 HA -0.09 0.21 0.46 -0.75 4.36 4.19 3ma4B1 GLN 7 HB2 -0.04 0.01 0.04 -0.04 2.15 2.13 3ma4B1 GLN 7 HB3 -0.03 -0.02 0.13 -0.04 2.02 2.06 3ma4B1 GLN 7 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.27 3ma4B1 GLN 7 HG3 -0.02 0.03 -0.29 -0.04 2.39 2.07 3ma4B1 GLN 7 HE21 -0.06 -0.03 -0.05 -0.04 6.97 6.79 3ma4B1 GLN 7 HE22 -0.03 0.08 -0.23 -0.04 7.69 7.47 3ma4B1 VAL 8 H -0.06 0.27 0.24 -0.55 8.24 8.14 3ma4B1 VAL 8 HA -0.07 0.34 1.07 -0.75 4.13 4.72 3ma4B1 VAL 8 HB 0.02 0.09 0.25 -0.04 2.12 2.44 3ma4B1 VAL 8 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 3ma4B1 VAL 8 HG23 -0.37 0.05 -0.19 -0.04 0.95 0.39 3ma4B1 GLU 9 H 0.08 0.64 0.27 -0.55 8.60 9.05 3ma4B1 GLU 9 HA -0.05 0.21 0.92 -0.75 4.29 4.61 3ma4B1 GLU 9 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.92 3ma4B1 GLU 9 HB3 0.12 -0.01 0.05 -0.04 1.99 2.10 3ma4B1 GLU 9 HG2 -0.82 -0.02 -0.36 -0.04 2.34 1.09 3ma4B1 GLU 9 HG3 -0.38 -0.03 -0.20 -0.04 2.34 1.69 3ma4B1 LEU 10 H -0.10 0.89 0.31 -0.55 8.37 8.92 3ma4B1 LEU 10 HA -0.06 0.18 1.07 -0.75 4.35 4.80 3ma4B1 LEU 10 HB2 -0.02 0.02 -0.02 -0.04 1.64 1.57 3ma4B1 LEU 10 HB3 -0.08 0.01 0.16 -0.04 1.64 1.69 3ma4B1 LEU 10 HG -0.06 0.01 -0.46 -0.04 1.64 1.08 3ma4B1 LEU 10 HD13 0.02 0.01 -0.15 -0.04 0.93 0.78 3ma4B1 LEU 10 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 3ma4B1 PHE 11 H -0.16 0.82 0.39 -0.55 8.34 8.84 3ma4B1 PHE 11 HA -0.23 0.25 0.76 -0.75 4.62 4.64 3ma4B1 PHE 11 HB2 -1.82 -0.05 0.15 -0.04 3.15 1.39 3ma4B1 PHE 11 HB3 -0.40 0.02 0.02 -0.04 3.06 2.66 3ma4B1 PHE 11 HD2 -0.35 0.07 -0.11 -0.04 7.28 6.85 3ma4B1 PHE 11 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.21 3ma4B1 PHE 11 HZ 0.04 -0.01 -0.13 -0.04 7.32 7.18 3ma4B1 VAL 12 H -0.07 0.68 0.34 -0.55 8.24 8.64 3ma4B1 VAL 12 HA 0.06 0.14 1.00 -0.75 4.13 4.58 3ma4B1 VAL 12 HB 0.08 -0.10 0.09 -0.04 2.12 2.15 3ma4B1 VAL 12 HG13 -0.03 0.06 -0.28 -0.04 0.97 0.68 3ma4B1 VAL 12 HG23 0.00 0.03 -0.34 -0.04 0.95 0.60 3ma4B1 LYS 13 H 0.09 0.10 0.12 -0.55 8.42 8.17 3ma4B1 LYS 13 HA 0.08 0.16 0.48 -0.75 4.32 4.28 3ma4B1 LYS 13 HB2 0.08 -0.02 0.07 -0.04 1.87 1.96 3ma4B1 LYS 13 HB3 0.09 -0.04 0.09 -0.04 1.79 1.89 3ma4B1 LYS 13 HG2 0.07 0.09 -0.03 -0.04 1.46 1.54 3ma4B1 LYS 13 HG3 0.07 0.03 -0.22 -0.04 1.46 1.30 3ma4B1 LYS 13 HD2 0.06 0.05 0.15 -0.04 1.69 1.91 3ma4B1 LYS 13 HD3 0.05 -0.03 0.04 -0.04 1.68 1.71 3ma4B1 LYS 13 HE2 0.04 0.00 0.04 -0.04 2.99 3.03 3ma4B1 LYS 13 HE3 0.05 0.10 0.05 -0.04 2.99 3.15 3ma4B1 ALA 14 H 0.06 0.65 0.30 -0.55 8.40 8.87 3ma4B1 ALA 14 HA 0.05 0.24 0.63 -0.75 4.34 4.51 3ma4B1 ALA 14 HB3 0.04 -0.09 -0.38 -0.04 1.41 0.94 3ma4B1 GLY 15 H 0.05 0.24 -0.05 -0.55 8.43 8.13 3ma4B1 GLY 15 HA2 0.06 0.22 0.65 -0.51 4.01 4.42 3ma4B1 GLY 15 HA3 0.06 -0.01 0.19 -0.51 4.01 3.73 3ma4B1 SER 16 H 0.05 0.15 0.13 -0.55 8.46 8.24 3ma4B1 SER 16 HA 0.03 0.16 0.09 -0.75 4.49 4.02 3ma4B1 SER 16 HB2 0.03 0.09 0.08 -0.04 3.95 4.12 3ma4B1 SER 16 HB3 0.04 0.02 0.11 -0.04 3.93 4.06 3ma4B1 ASP 17 H 0.03 -0.08 -0.26 -0.55 8.40 7.55 3ma4B1 ASP 17 HA 0.02 0.25 0.72 -0.75 4.63 4.87 3ma4B1 ASP 17 HB2 0.02 0.10 0.12 -0.04 2.71 2.91 3ma4B1 ASP 17 HB3 0.02 0.01 0.03 -0.04 2.70 2.73 3ma4B1 GLY 18 H 0.03 0.51 -0.27 -0.55 8.43 8.15 3ma4B1 GLY 18 HA2 0.03 0.03 0.24 -0.51 4.01 3.79 3ma4B1 GLY 18 HA3 0.03 0.15 0.50 -0.51 4.01 4.18 3ma4B1 ALA 19 H 0.03 -0.27 -0.22 -0.55 8.40 7.39 3ma4B1 ALA 19 HA 0.02 0.26 0.84 -0.75 4.34 4.71 3ma4B1 ALA 19 HB3 0.02 0.02 -0.17 -0.04 1.41 1.23 3ma4B1 LYS 20 H 0.04 -0.24 0.06 -0.55 8.42 7.72 3ma4B1 LYS 20 HA 0.03 0.29 0.74 -0.75 4.32 4.63 3ma4B1 LYS 20 HB2 0.04 0.04 0.17 -0.04 1.87 2.08 3ma4B1 LYS 20 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 3ma4B1 LYS 20 HG2 0.04 -0.29 -0.03 -0.04 1.46 1.14 3ma4B1 LYS 20 HG3 0.05 0.17 -0.18 -0.04 1.46 1.46 3ma4B1 LYS 20 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 3ma4B1 LYS 20 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 3ma4B1 LYS 20 HE2 0.04 0.04 0.06 -0.04 2.99 3.09 3ma4B1 LYS 20 HE3 0.03 0.07 0.03 -0.04 2.99 3.07 3ma4B1 ILE 21 H 0.07 0.16 0.14 -0.55 8.25 8.07 3ma4B1 ILE 21 HA 0.07 0.19 0.55 -0.75 4.18 4.24 3ma4B1 ILE 21 HB 0.11 -0.01 0.10 -0.04 1.89 2.05 3ma4B1 ILE 21 HG12 0.10 -0.01 -0.11 -0.04 1.49 1.44 3ma4B1 ILE 21 HG13 0.08 -0.07 -0.15 -0.04 1.21 1.03 3ma4B1 ILE 21 HG23 0.14 0.02 -0.19 -0.04 0.93 0.86 3ma4B1 ILE 21 HD13 0.25 0.03 -0.08 -0.04 0.88 1.05 3ma4B1 GLY 22 H 0.09 0.62 0.22 -0.55 8.43 8.80 3ma4B1 GLY 22 HA2 0.08 -0.05 0.37 -0.51 4.01 3.91 3ma4B1 GLY 22 HA3 0.08 0.19 -0.17 -0.51 4.01 3.60 3ma4B1 ASN 23 H 0.10 0.12 0.09 -0.55 8.53 8.29 3ma4B1 ASN 23 HA 0.16 0.07 0.45 -0.75 4.76 4.69 3ma4B1 ASN 23 HB2 0.18 0.01 -0.05 -0.04 2.88 2.97 3ma4B1 ASN 23 HB3 0.13 0.02 0.16 -0.04 2.79 3.07 3ma4B1 ASN 23 HD21 0.32 -0.01 -0.09 -0.04 7.03 7.20 3ma4B1 ASN 23 HD22 0.13 0.01 -0.06 -0.04 7.74 7.78 3ma4B1 CYS 24 H 0.17 0.21 0.17 -0.55 8.50 8.51 3ma4B1 CYS 24 HA 0.18 0.13 0.53 -0.75 4.58 4.67 3ma4B1 CYS 24 HB2 0.12 0.22 -0.16 -0.04 2.97 3.11 3ma4B1 CYS 24 HB3 0.15 -0.03 0.10 -0.04 2.97 3.15 3ma4B1 PRO 25 HA 0.13 0.17 0.38 -0.51 4.44 4.61 3ma4B1 PRO 25 HB2 -0.08 0.09 -0.01 -0.04 2.28 2.24 3ma4B1 PRO 25 HB3 0.00 0.11 -0.06 -0.04 2.02 2.04 3ma4B1 PRO 25 HG2 0.47 0.01 0.08 -0.04 2.03 2.56 3ma4B1 PRO 25 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 3ma4B1 PRO 25 HD2 0.30 0.15 0.21 -0.04 3.68 4.29 3ma4B1 PRO 25 HD3 0.28 0.16 0.11 -0.04 3.65 4.15 3ma4B1 PHE 26 H 0.55 0.11 -0.15 -0.55 8.34 8.30 3ma4B1 PHE 26 HA 0.03 0.15 0.53 -0.75 4.62 4.57 3ma4B1 PHE 26 HB2 0.07 0.02 0.17 -0.04 3.15 3.37 3ma4B1 PHE 26 HB3 0.06 -0.00 0.08 -0.04 3.06 3.15 3ma4B1 PHE 26 HD2 0.05 -0.12 0.08 -0.04 7.28 7.24 3ma4B1 PHE 26 HE2 0.05 -0.00 0.04 -0.04 7.38 7.42 3ma4B1 PHE 26 HZ 0.07 0.03 0.02 -0.04 7.32 7.40 3ma4B1 SER 27 H 0.24 0.08 -0.07 -0.55 8.46 8.16 3ma4B1 SER 27 HA 0.16 0.06 0.42 -0.75 4.49 4.37 3ma4B1 SER 27 HB2 0.16 0.18 0.12 -0.04 3.95 4.37 3ma4B1 SER 27 HB3 0.15 0.05 0.02 -0.04 3.93 4.10 3ma4B1 GLN 28 H 0.16 0.30 -0.24 -0.55 8.47 8.14 3ma4B1 GLN 28 HA 0.18 0.09 0.36 -0.75 4.36 4.23 3ma4B1 GLN 28 HB2 0.11 0.07 0.12 -0.04 2.15 2.40 3ma4B1 GLN 28 HB3 0.09 -0.02 0.14 -0.04 2.02 2.19 3ma4B1 GLN 28 HG2 0.05 -0.00 -0.23 -0.04 2.40 2.18 3ma4B1 GLN 28 HG3 -0.01 0.03 -0.00 -0.04 2.39 2.37 3ma4B1 GLN 28 HE21 -0.27 0.02 -0.11 -0.04 6.97 6.56 3ma4B1 GLN 28 HE22 -0.05 0.02 -0.09 -0.04 7.69 7.53 3ma4B1 ARG 29 H 0.05 0.48 -0.17 -0.55 8.46 8.27 3ma4B1 ARG 29 HA -0.01 0.11 0.37 -0.75 4.34 4.06 3ma4B1 ARG 29 HB2 -0.09 0.18 0.24 -0.04 1.90 2.18 3ma4B1 ARG 29 HB3 -0.04 -0.05 0.13 -0.04 1.80 1.80 3ma4B1 ARG 29 HG2 -0.06 -0.09 -0.29 -0.04 1.67 1.19 3ma4B1 ARG 29 HG3 -0.08 0.07 -0.83 -0.04 1.67 0.78 3ma4B1 ARG 29 HD2 -0.15 -0.19 -0.01 -0.04 3.22 2.84 3ma4B1 ARG 29 HD3 -0.22 -0.01 0.01 -0.04 3.22 2.96 3ma4B1 LEU 30 H 0.08 0.42 -0.22 -0.55 8.37 8.11 3ma4B1 LEU 30 HA 0.03 -0.02 0.37 -0.75 4.35 3.98 3ma4B1 LEU 30 HB2 0.10 0.12 0.10 -0.04 1.64 1.92 3ma4B1 LEU 30 HB3 0.05 -0.01 -0.06 -0.04 1.64 1.57 3ma4B1 LEU 30 HG 0.07 0.06 0.02 -0.04 1.64 1.74 3ma4B1 LEU 30 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.85 3ma4B1 LEU 30 HD23 0.04 0.01 -0.08 -0.04 0.89 0.81 3ma4B1 PHE 31 H 0.27 0.63 -0.02 -0.55 8.34 8.66 3ma4B1 PHE 31 HA 0.09 -0.01 0.52 -0.75 4.62 4.46 3ma4B1 PHE 31 HB2 0.11 -0.02 0.07 -0.04 3.15 3.27 3ma4B1 PHE 31 HB3 0.12 0.10 0.17 -0.04 3.06 3.41 3ma4B1 PHE 31 HD2 0.28 -0.04 -0.02 -0.04 7.28 7.46 3ma4B1 PHE 31 HE2 0.21 -0.01 -0.06 -0.04 7.38 7.48 3ma4B1 PHE 31 HZ 0.19 0.01 -0.07 -0.04 7.32 7.42 3ma4B1 ALA 32 H 0.12 0.74 -0.08 -0.55 8.40 8.62 3ma4B1 ALA 32 HA 0.09 0.02 0.48 -0.75 4.34 4.18 3ma4B1 ALA 32 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 3ma4B1 VAL 33 H 0.03 0.54 -0.03 -0.55 8.24 8.23 3ma4B1 VAL 33 HA -0.01 -0.04 0.23 -0.75 4.13 3.55 3ma4B1 VAL 33 HB -0.02 0.01 0.13 -0.04 2.12 2.20 3ma4B1 VAL 33 HG13 -0.06 -0.00 -0.15 -0.04 0.97 0.71 3ma4B1 VAL 33 HG23 -0.03 0.01 -0.05 -0.04 0.95 0.84 3ma4B1 LEU 34 H -0.07 0.78 -0.16 -0.55 8.37 8.36 3ma4B1 LEU 34 HA -0.31 -0.01 0.31 -0.75 4.35 3.59 3ma4B1 LEU 34 HB2 -0.83 0.10 0.13 -0.04 1.64 0.99 3ma4B1 LEU 34 HB3 -2.39 -0.03 -0.07 -0.04 1.64 -0.90 3ma4B1 LEU 34 HG -0.27 -0.03 -0.05 -0.04 1.64 1.25 3ma4B1 LEU 34 HD13 -0.35 -0.02 -0.16 -0.04 0.93 0.37 3ma4B1 LEU 34 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 3ma4B1 TRP 35 H 0.31 0.59 -0.07 -0.55 7.97 8.25 3ma4B1 TRP 35 HA 0.31 0.00 0.36 -0.75 4.62 4.53 3ma4B1 TRP 35 HB2 0.16 0.16 0.14 -0.04 3.23 3.64 3ma4B1 TRP 35 HB3 0.03 0.02 0.10 -0.04 3.23 3.35 3ma4B1 TRP 35 HD1 0.06 0.04 -0.22 -0.04 7.22 7.06 3ma4B1 TRP 35 HE1 0.04 -0.02 -0.06 -0.04 10.20 10.12 3ma4B1 TRP 35 HE3 -0.05 0.08 -0.13 -0.04 7.59 7.45 3ma4B1 TRP 35 HZ2 0.02 -0.04 -0.06 -0.04 7.44 7.33 3ma4B1 TRP 35 HZ3 -0.08 0.05 -0.19 -0.04 7.13 6.87 3ma4B1 TRP 35 HH2 0.01 -0.02 -0.06 -0.04 7.19 7.08 3ma4B1 LEU 36 H 0.21 0.58 -0.23 -0.55 8.37 8.38 3ma4B1 LEU 36 HA 0.18 -0.04 0.19 -0.75 4.35 3.93 3ma4B1 LEU 36 HB2 0.03 0.14 0.03 -0.04 1.64 1.80 3ma4B1 LEU 36 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.57 3ma4B1 LEU 36 HG -0.01 0.02 -0.03 -0.04 1.64 1.57 3ma4B1 LEU 36 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.55 3ma4B1 LEU 36 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.77 3ma4B1 LYS 37 H 0.05 0.38 -0.46 -0.55 8.42 7.84 3ma4B1 LYS 37 HA 0.07 0.09 0.59 -0.75 4.32 4.32 3ma4B1 LYS 37 HB2 -0.10 0.12 0.14 -0.04 1.87 2.00 3ma4B1 LYS 37 HB3 -0.14 -0.09 -0.01 -0.04 1.79 1.51 3ma4B1 LYS 37 HG2 -0.04 0.00 -0.08 -0.04 1.46 1.30 3ma4B1 LYS 37 HG3 -0.13 -0.12 -0.11 -0.04 1.46 1.06 3ma4B1 LYS 37 HD2 -0.11 -0.05 -0.08 -0.04 1.69 1.41 3ma4B1 LYS 37 HD3 0.01 0.12 -0.05 -0.04 1.68 1.72 3ma4B1 LYS 37 HE2 -0.04 -0.17 -0.09 -0.04 2.99 2.65 3ma4B1 LYS 37 HE3 -0.09 -0.12 -0.22 -0.04 2.99 2.51 3ma4B1 GLY 38 H 0.12 0.42 -0.07 -0.55 8.43 8.36 3ma4B1 GLY 38 HA2 0.12 0.00 0.31 -0.51 4.01 3.94 3ma4B1 GLY 38 HA3 0.15 0.06 0.61 -0.51 4.01 4.32 3ma4B1 VAL 39 H 0.06 0.12 -0.07 -0.55 8.24 7.81 3ma4B1 VAL 39 HA 0.23 0.08 0.50 -0.75 4.13 4.18 3ma4B1 VAL 39 HB -0.45 0.04 -0.08 -0.04 2.12 1.58 3ma4B1 VAL 39 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.70 3ma4B1 VAL 39 HG23 -0.10 0.03 -0.02 -0.04 0.95 0.82 3ma4B1 THR 40 H 0.09 0.15 0.14 -0.55 8.28 8.11 3ma4B1 THR 40 HA 0.01 0.12 0.79 -0.75 4.39 4.56 3ma4B1 THR 40 HB 0.01 -0.00 0.18 -0.04 4.32 4.47 3ma4B1 THR 40 HG23 -0.06 -0.02 -0.09 -0.04 1.22 1.01 3ma4B1 PHE 41 H -0.19 0.28 0.16 -0.55 8.34 8.03 3ma4B1 PHE 41 HA -0.11 0.22 0.80 -0.75 4.62 4.78 3ma4B1 PHE 41 HB2 -0.11 0.01 -0.01 -0.04 3.15 3.00 3ma4B1 PHE 41 HB3 -0.09 0.02 -0.24 -0.04 3.06 2.71 3ma4B1 PHE 41 HD2 -0.14 0.13 -0.24 -0.04 7.28 6.98 3ma4B1 PHE 41 HE2 -0.25 0.01 -0.15 -0.04 7.38 6.95 3ma4B1 PHE 41 HZ 0.19 0.02 -0.07 -0.04 7.32 7.42 3ma4B1 ASN 42 H -0.04 0.56 0.40 -0.55 8.53 8.90 3ma4B1 ASN 42 HA -0.35 0.16 0.83 -0.75 4.76 4.64 3ma4B1 ASN 42 HB2 -0.14 -0.00 0.14 -0.04 2.88 2.84 3ma4B1 ASN 42 HB3 -0.20 -0.01 0.05 -0.04 2.79 2.59 3ma4B1 ASN 42 HD21 -0.15 -0.01 -0.04 -0.04 7.03 6.80 3ma4B1 ASN 42 HD22 -0.21 0.02 0.09 -0.04 7.74 7.60 3ma4B1 VAL 43 H -0.31 0.27 0.16 -0.55 8.24 7.81 3ma4B1 VAL 43 HA -0.31 0.29 0.85 -0.75 4.13 4.21 3ma4B1 VAL 43 HB -0.39 -0.02 0.11 -0.04 2.12 1.78 3ma4B1 VAL 43 HG13 -0.32 -0.01 -0.24 -0.04 0.97 0.35 3ma4B1 VAL 43 HG23 -0.60 0.00 -0.20 -0.04 0.95 0.11 3ma4B1 THR 44 H -0.49 0.71 0.16 -0.55 8.28 8.12 3ma4B1 THR 44 HA -0.21 0.11 0.72 -0.75 4.39 4.25 3ma4B1 THR 44 HB -1.34 -0.02 -0.03 -0.04 4.32 2.89 3ma4B1 THR 44 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 3ma4B1 THR 45 H -0.07 0.17 0.10 -0.55 8.28 7.93 3ma4B1 THR 45 HA -0.00 0.11 0.53 -0.75 4.39 4.27 3ma4B1 THR 45 HB 0.03 -0.02 -0.26 -0.04 4.32 4.03 3ma4B1 THR 45 HG23 -0.01 0.00 -0.22 -0.04 1.22 0.95 3ma4B1 VAL 46 H 0.07 0.60 0.32 -0.55 8.24 8.67 3ma4B1 VAL 46 HA 0.10 0.13 0.90 -0.75 4.13 4.50 3ma4B1 VAL 46 HB 0.15 0.01 0.00 -0.04 2.12 2.24 3ma4B1 VAL 46 HG13 0.13 -0.02 -0.23 -0.04 0.97 0.81 3ma4B1 VAL 46 HG23 0.28 0.01 -0.27 -0.04 0.95 0.94 3ma4B1 ASP 47 H 0.06 0.28 0.09 -0.55 8.40 8.28 3ma4B1 ASP 47 HA 0.04 0.08 0.77 -0.75 4.63 4.77 3ma4B1 ASP 47 HB2 0.04 0.24 0.20 -0.04 2.71 3.14 3ma4B1 ASP 47 HB3 0.04 0.11 0.18 -0.04 2.70 2.99 3ma4B1 THR 48 H 0.04 0.25 0.04 -0.55 8.28 8.07 3ma4B1 THR 48 HA 0.04 0.09 0.15 -0.75 4.39 3.92 3ma4B1 THR 48 HB 0.03 0.06 0.04 -0.04 4.32 4.41 3ma4B1 THR 48 HG23 0.06 0.03 -0.03 -0.04 1.22 1.23 3ma4B1 LYS 49 H 0.03 0.05 -0.36 -0.55 8.42 7.58 3ma4B1 LYS 49 HA 0.01 0.15 0.44 -0.75 4.32 4.17 3ma4B1 LYS 49 HB2 0.02 -0.00 -0.07 -0.04 1.87 1.77 3ma4B1 LYS 49 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 3ma4B1 LYS 49 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 3ma4B1 LYS 49 HG3 0.02 -0.10 -0.04 -0.04 1.46 1.29 3ma4B1 LYS 49 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3ma4B1 LYS 49 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3ma4B1 LYS 49 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3ma4B1 LYS 49 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3ma4B1 ARG 50 H 0.03 0.35 -0.55 -0.55 8.46 7.73 3ma4B1 ARG 50 HA 0.02 0.12 0.57 -0.75 4.34 4.29 3ma4B1 ARG 50 HB2 0.03 -0.06 0.09 -0.04 1.90 1.92 3ma4B1 ARG 50 HB3 0.02 -0.00 0.10 -0.04 1.80 1.88 3ma4B1 ARG 50 HG2 0.02 -0.10 -0.35 -0.04 1.67 1.20 3ma4B1 ARG 50 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 3ma4B1 ARG 50 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 3ma4B1 ARG 50 HD3 0.01 0.12 0.19 -0.04 3.22 3.50 3ma4B1 ARG 51 H 0.02 0.14 -0.05 -0.55 8.46 8.02 3ma4B1 ARG 51 HA 0.05 0.06 0.20 -0.75 4.34 3.89 3ma4B1 ARG 51 HB2 0.01 -0.00 0.03 -0.04 1.90 1.90 3ma4B1 ARG 51 HB3 0.03 -0.03 -0.06 -0.04 1.80 1.70 3ma4B1 ARG 51 HG2 0.05 -0.06 -0.13 -0.04 1.67 1.48 3ma4B1 ARG 51 HG3 0.03 0.12 -0.04 -0.04 1.67 1.74 3ma4B1 ARG 51 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 3ma4B1 ARG 51 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.04 3ma4B1 THR 52 H 0.06 0.06 0.20 -0.55 8.28 8.05 3ma4B1 THR 52 HA 0.03 0.20 0.44 -0.75 4.39 4.30 3ma4B1 THR 52 HB 0.04 -0.12 0.23 -0.04 4.32 4.43 3ma4B1 THR 52 HG23 0.05 0.06 0.11 -0.04 1.22 1.40 3ma4B1 GLU 53 H 0.02 0.18 0.18 -0.55 8.60 8.44 3ma4B1 GLU 53 HA 0.00 0.15 0.47 -0.75 4.29 4.16 3ma4B1 GLU 53 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3ma4B1 GLU 53 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 3ma4B1 GLU 53 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 3ma4B1 GLU 53 HG3 0.01 -0.02 0.10 -0.04 2.34 2.39 3ma4B1 THR 54 H 0.03 0.05 -0.12 -0.55 8.28 7.68 3ma4B1 THR 54 HA 0.00 0.14 0.46 -0.75 4.39 4.24 3ma4B1 THR 54 HB 0.07 -0.06 0.06 -0.04 4.32 4.35 3ma4B1 THR 54 HG23 0.07 0.03 -0.18 -0.04 1.22 1.10 3ma4B1 VAL 55 H 0.04 0.02 -0.28 -0.55 8.24 7.46 3ma4B1 VAL 55 HA -0.10 0.07 0.38 -0.75 4.13 3.73 3ma4B1 VAL 55 HB 0.05 0.02 0.05 -0.04 2.12 2.20 3ma4B1 VAL 55 HG13 0.11 0.03 -0.15 -0.04 0.97 0.93 3ma4B1 VAL 55 HG23 0.17 -0.00 -0.02 -0.04 0.95 1.06 3ma4B1 GLN 56 H -0.02 0.40 -0.35 -0.55 8.47 7.96 3ma4B1 GLN 56 HA -0.07 0.07 0.29 -0.75 4.36 3.91 3ma4B1 GLN 56 HB2 -0.02 0.02 0.09 -0.04 2.15 2.21 3ma4B1 GLN 56 HB3 -0.03 -0.01 -0.06 -0.04 2.02 1.87 3ma4B1 GLN 56 HG2 -0.02 -0.00 -0.04 -0.04 2.40 2.30 3ma4B1 GLN 56 HG3 -0.01 0.03 -0.11 -0.04 2.39 2.26 3ma4B1 GLN 56 HE21 -0.01 -0.03 -0.04 -0.04 6.97 6.85 3ma4B1 GLN 56 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.60 3ma4B1 LYS 57 H -0.05 0.41 -0.18 -0.55 8.42 8.06 3ma4B1 LYS 57 HA -0.07 0.10 0.70 -0.75 4.32 4.30 3ma4B1 LYS 57 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.81 3ma4B1 LYS 57 HB3 -0.04 0.03 0.08 -0.04 1.79 1.82 3ma4B1 LYS 57 HG2 -0.05 0.06 -0.30 -0.04 1.46 1.12 3ma4B1 LYS 57 HG3 -0.04 -0.03 0.02 -0.04 1.46 1.37 3ma4B1 LYS 57 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 3ma4B1 LYS 57 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.54 3ma4B1 LYS 57 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 3ma4B1 LYS 57 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 3ma4B1 LEU 58 H -0.11 0.49 -0.15 -0.55 8.37 8.05 3ma4B1 LEU 58 HA -0.11 0.01 0.38 -0.75 4.35 3.88 3ma4B1 LEU 58 HB2 -0.21 0.06 0.13 -0.04 1.64 1.57 3ma4B1 LEU 58 HB3 -0.23 -0.06 -0.06 -0.04 1.64 1.25 3ma4B1 LEU 58 HG -0.04 0.02 -0.01 -0.04 1.64 1.56 3ma4B1 LEU 58 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.61 3ma4B1 LEU 58 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 3ma4B1 CYS 59 H -0.30 0.52 -0.38 -0.55 8.50 7.79 3ma4B1 CYS 59 HA -0.33 0.17 0.85 -0.75 4.58 4.52 3ma4B1 CYS 59 HB2 -1.27 0.02 -0.36 -0.04 2.97 1.31 3ma4B1 CYS 59 HB3 -0.98 0.07 0.04 -0.04 2.97 2.07 3ma4B1 PRO 60 HA -0.10 0.22 0.35 -0.51 4.44 4.40 3ma4B1 PRO 60 HB2 -0.08 -0.05 -0.03 -0.04 2.28 2.09 3ma4B1 PRO 60 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 3ma4B1 PRO 60 HG2 -0.08 -0.02 0.05 -0.04 2.03 1.93 3ma4B1 PRO 60 HG3 -0.10 0.20 0.04 -0.04 2.03 2.13 3ma4B1 PRO 60 HD2 -0.13 -0.01 0.11 -0.04 3.68 3.61 3ma4B1 PRO 60 HD3 -0.16 0.35 -0.18 -0.04 3.65 3.61 3ma4B1 GLY 61 H -0.14 0.06 -0.48 -0.55 8.43 7.32 3ma4B1 GLY 61 HA2 -0.06 0.11 0.49 -0.51 4.01 4.04 3ma4B1 GLY 61 HA3 -0.08 -0.05 0.25 -0.51 4.01 3.62 3ma4B1 GLY 62 H -0.14 0.58 -0.35 -0.55 8.43 7.98 3ma4B1 GLY 62 HA2 -0.07 0.08 0.21 -0.51 4.01 3.72 3ma4B1 GLY 62 HA3 -0.03 0.05 0.41 -0.51 4.01 3.93 3ma4B1 GLN 63 H -0.07 -0.07 -0.43 -0.55 8.47 7.35 3ma4B1 GLN 63 HA 0.02 0.07 0.31 -0.75 4.36 4.00 3ma4B1 GLN 63 HB2 0.00 -0.04 -0.02 -0.04 2.15 2.05 3ma4B1 GLN 63 HB3 0.05 -0.02 -0.04 -0.04 2.02 1.97 3ma4B1 GLN 63 HG2 0.00 -0.06 -0.01 -0.04 2.40 2.29 3ma4B1 GLN 63 HG3 -0.01 0.07 -0.04 -0.04 2.39 2.38 3ma4B1 GLN 63 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.88 3ma4B1 GLN 63 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 3ma4B1 LEU 64 H 0.06 0.25 0.13 -0.55 8.37 8.26 3ma4B1 LEU 64 HA 0.25 0.03 0.36 -0.75 4.35 4.23 3ma4B1 LEU 64 HB2 0.09 0.02 -0.03 -0.04 1.64 1.68 3ma4B1 LEU 64 HB3 0.10 -0.08 -0.10 -0.04 1.64 1.52 3ma4B1 LEU 64 HG 0.17 0.13 -0.24 -0.04 1.64 1.66 3ma4B1 LEU 64 HD13 0.10 -0.04 -0.15 -0.04 0.93 0.80 3ma4B1 LEU 64 HD23 0.29 0.03 -0.19 -0.04 0.89 0.98 3ma4B1 PRO 65 HA 0.13 0.21 0.43 -0.51 4.44 4.70 3ma4B1 PRO 65 HB2 0.12 0.05 -0.15 -0.04 2.28 2.27 3ma4B1 PRO 65 HB3 0.11 0.05 0.13 -0.04 2.02 2.26 3ma4B1 PRO 65 HG2 0.20 -0.05 -0.01 -0.04 2.03 2.12 3ma4B1 PRO 65 HG3 0.20 -0.03 -0.27 -0.04 2.03 1.89 3ma4B1 PRO 65 HD2 0.11 0.08 0.53 -0.04 3.68 4.35 3ma4B1 PRO 65 HD3 0.13 -0.01 0.07 -0.04 3.65 3.80 3ma4B1 PHE 66 H -0.06 0.39 0.31 -0.55 8.34 8.44 3ma4B1 PHE 66 HA 0.10 0.16 0.28 -0.75 4.62 4.41 3ma4B1 PHE 66 HB2 0.04 0.12 0.09 -0.04 3.15 3.37 3ma4B1 PHE 66 HB3 0.04 0.05 -0.06 -0.04 3.06 3.05 3ma4B1 PHE 66 HD2 0.02 0.11 -0.21 -0.04 7.28 7.16 3ma4B1 PHE 66 HE2 -0.32 -0.01 -0.15 -0.04 7.38 6.86 3ma4B1 PHE 66 HZ -1.17 -0.06 -0.09 -0.04 7.32 5.96 3ma4B1 LEU 67 H 0.36 0.61 0.29 -0.55 8.37 9.09 3ma4B1 LEU 67 HA 0.13 0.21 1.01 -0.75 4.35 4.95 3ma4B1 LEU 67 HB2 0.12 -0.05 -0.17 -0.04 1.64 1.49 3ma4B1 LEU 67 HB3 0.16 -0.05 0.03 -0.04 1.64 1.74 3ma4B1 LEU 67 HG 0.22 0.13 -0.37 -0.04 1.64 1.58 3ma4B1 LEU 67 HD13 0.07 0.00 -0.20 -0.04 0.93 0.76 3ma4B1 LEU 67 HD23 0.14 -0.01 -0.15 -0.04 0.89 0.83 3ma4B1 LEU 68 H 0.27 0.65 0.31 -0.55 8.37 9.05 3ma4B1 LEU 68 HA 0.26 0.22 0.83 -0.75 4.35 4.92 3ma4B1 LEU 68 HB2 0.33 -0.02 -0.02 -0.04 1.64 1.88 3ma4B1 LEU 68 HB3 0.34 -0.06 0.15 -0.04 1.64 2.03 3ma4B1 LEU 68 HG 0.15 0.06 -0.46 -0.04 1.64 1.36 3ma4B1 LEU 68 HD13 0.12 0.03 -0.29 -0.04 0.93 0.75 3ma4B1 LEU 68 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 3ma4B1 TYR 69 H 0.29 0.81 0.10 -0.55 8.29 8.93 3ma4B1 TYR 69 HA 0.12 0.35 1.02 -0.75 4.56 5.29 3ma4B1 TYR 69 HB2 0.14 -0.04 -0.17 -0.04 3.06 2.94 3ma4B1 TYR 69 HB3 0.21 -0.04 0.09 -0.04 2.98 3.19 3ma4B1 TYR 69 HD2 0.18 -0.07 -0.19 -0.04 7.15 7.04 3ma4B1 TYR 69 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 3ma4B1 GLY 70 H -0.10 0.64 0.16 -0.55 8.43 8.58 3ma4B1 GLY 70 HA2 0.02 -0.06 0.39 -0.51 4.01 3.85 3ma4B1 GLY 70 HA3 0.15 0.03 0.65 -0.51 4.01 4.32 3ma4B1 THR 71 H 0.11 0.13 0.23 -0.55 8.28 8.19 3ma4B1 THR 71 HA 0.06 0.23 0.89 -0.75 4.39 4.82 3ma4B1 THR 71 HB 0.03 0.01 0.15 -0.04 4.32 4.46 3ma4B1 THR 71 HG23 0.04 -0.01 -0.06 -0.04 1.22 1.14 3ma4B1 GLU 72 H 0.14 0.43 0.06 -0.55 8.60 8.68 3ma4B1 GLU 72 HA -0.03 0.14 0.58 -0.75 4.29 4.22 3ma4B1 GLU 72 HB2 0.05 0.06 0.11 -0.04 2.09 2.27 3ma4B1 GLU 72 HB3 -0.32 0.09 -0.05 -0.04 1.99 1.66 3ma4B1 GLU 72 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 3ma4B1 GLU 72 HG3 -0.11 0.02 0.02 -0.04 2.34 2.23 3ma4B1 VAL 73 H -0.09 0.19 0.26 -0.55 8.24 8.04 3ma4B1 VAL 73 HA 0.17 0.23 0.88 -0.75 4.13 4.66 3ma4B1 VAL 73 HB -0.10 -0.01 0.18 -0.04 2.12 2.15 3ma4B1 VAL 73 HG13 -0.06 -0.04 -0.27 -0.04 0.97 0.56 3ma4B1 VAL 73 HG23 0.00 0.06 -0.07 -0.04 0.95 0.90 3ma4B1 HIS 74 H 0.29 0.84 0.37 -0.55 8.41 9.37 3ma4B1 HIS 74 HA -0.05 0.14 0.93 -0.75 4.63 4.89 3ma4B1 HIS 74 HB2 -0.03 -0.05 0.08 -0.04 3.26 3.23 3ma4B1 HIS 74 HB3 -0.09 0.03 -0.05 -0.04 3.20 3.04 3ma4B1 HIS 74 HD2 -0.44 -0.00 -0.04 -0.04 6.97 6.44 3ma4B1 HIS 74 HE1 -0.34 0.03 -0.07 -0.04 7.75 7.32 3ma4B1 THR 75 H 0.03 0.19 0.13 -0.55 8.28 8.08 3ma4B1 THR 75 HA 0.15 0.25 0.75 -0.75 4.39 4.79 3ma4B1 THR 75 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 3ma4B1 THR 75 HG23 0.00 0.02 -0.15 -0.04 1.22 1.05 3ma4B1 ASP 76 H 0.11 0.21 0.00 -0.55 8.40 8.18 3ma4B1 ASP 76 HA 0.10 0.01 0.36 -0.75 4.63 4.35 3ma4B1 ASP 76 HB2 0.06 0.05 -0.22 -0.04 2.71 2.55 3ma4B1 ASP 76 HB3 0.07 0.18 0.50 -0.04 2.70 3.41 3ma4B1 THR 77 H 0.20 0.17 0.12 -0.55 8.28 8.23 3ma4B1 THR 77 HA 0.14 0.12 0.20 -0.75 4.39 4.10 3ma4B1 THR 77 HB 0.36 -0.05 0.18 -0.04 4.32 4.76 3ma4B1 THR 77 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 3ma4B1 ASN 78 H 0.10 0.11 -0.02 -0.55 8.53 8.18 3ma4B1 ASN 78 HA 0.01 0.09 0.49 -0.75 4.76 4.59 3ma4B1 ASN 78 HB2 0.06 -0.04 0.07 -0.04 2.88 2.93 3ma4B1 ASN 78 HB3 0.03 0.07 0.01 -0.04 2.79 2.85 3ma4B1 ASN 78 HD21 0.06 0.04 0.03 -0.04 7.03 7.13 3ma4B1 ASN 78 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 3ma4B1 LYS 79 H 0.07 0.10 -0.28 -0.55 8.42 7.76 3ma4B1 LYS 79 HA 0.06 0.00 0.22 -0.75 4.32 3.85 3ma4B1 LYS 79 HB2 0.07 0.28 0.15 -0.04 1.87 2.33 3ma4B1 LYS 79 HB3 0.07 0.01 0.05 -0.04 1.79 1.87 3ma4B1 LYS 79 HG2 0.05 -0.02 0.02 -0.04 1.46 1.46 3ma4B1 LYS 79 HG3 0.05 -0.12 0.04 -0.04 1.46 1.40 3ma4B1 LYS 79 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 3ma4B1 LYS 79 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 3ma4B1 LYS 79 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 3ma4B1 LYS 79 HE3 0.03 -0.05 0.00 -0.04 2.99 2.94 3ma4B1 ILE 80 H 0.08 0.35 -0.42 -0.55 8.25 7.72 3ma4B1 ILE 80 HA 0.08 0.05 0.17 -0.75 4.18 3.72 3ma4B1 ILE 80 HB 0.09 0.05 0.02 -0.04 1.89 2.01 3ma4B1 ILE 80 HG12 0.12 -0.03 -0.28 -0.04 1.49 1.26 3ma4B1 ILE 80 HG13 0.11 0.17 -0.48 -0.04 1.21 0.97 3ma4B1 ILE 80 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.72 3ma4B1 ILE 80 HD13 0.15 -0.03 -0.39 -0.04 0.88 0.57 3ma4B1 GLU 81 H 0.05 0.59 -0.00 -0.55 8.60 8.69 3ma4B1 GLU 81 HA 0.00 0.02 0.36 -0.75 4.29 3.91 3ma4B1 GLU 81 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.08 3ma4B1 GLU 81 HB3 0.00 0.10 0.18 -0.04 1.99 2.23 3ma4B1 GLU 81 HG2 -0.02 -0.02 -0.29 -0.04 2.34 1.96 3ma4B1 GLU 81 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3ma4B1 GLU 82 H 0.03 0.60 -0.13 -0.55 8.60 8.56 3ma4B1 GLU 82 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 3ma4B1 GLU 82 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 3ma4B1 GLU 82 HB3 0.03 0.10 0.05 -0.04 1.99 2.13 3ma4B1 GLU 82 HG2 0.05 0.04 -0.07 -0.04 2.34 2.32 3ma4B1 GLU 82 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.20 3ma4B1 PHE 83 H 0.15 0.53 -0.21 -0.55 8.34 8.26 3ma4B1 PHE 83 HA -0.09 -0.00 0.51 -0.75 4.62 4.29 3ma4B1 PHE 83 HB2 -0.07 -0.04 0.11 -0.04 3.15 3.10 3ma4B1 PHE 83 HB3 -0.16 0.18 0.22 -0.04 3.06 3.26 3ma4B1 PHE 83 HD2 -0.25 0.01 -0.03 -0.04 7.28 6.97 3ma4B1 PHE 83 HE2 -0.45 -0.01 -0.09 -0.04 7.38 6.80 3ma4B1 PHE 83 HZ -1.05 -0.00 -0.08 -0.04 7.32 6.15 3ma4B1 LEU 84 H -0.05 0.53 -0.08 -0.55 8.37 8.22 3ma4B1 LEU 84 HA -0.55 0.00 0.36 -0.75 4.35 3.41 3ma4B1 LEU 84 HB2 -0.09 0.03 0.09 -0.04 1.64 1.62 3ma4B1 LEU 84 HB3 -0.16 0.01 -0.02 -0.04 1.64 1.44 3ma4B1 LEU 84 HG 0.05 0.18 -0.02 -0.04 1.64 1.81 3ma4B1 LEU 84 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 3ma4B1 LEU 84 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 3ma4B1 GLU 85 H -0.11 0.54 -0.12 -0.55 8.60 8.36 3ma4B1 GLU 85 HA -0.09 0.10 0.35 -0.75 4.29 3.90 3ma4B1 GLU 85 HB2 -0.05 -0.08 0.08 -0.04 2.09 2.00 3ma4B1 GLU 85 HB3 -0.06 0.07 0.14 -0.04 1.99 2.10 3ma4B1 GLU 85 HG2 -0.03 -0.08 0.00 -0.04 2.34 2.19 3ma4B1 GLU 85 HG3 -0.04 0.13 -0.23 -0.04 2.34 2.16 3ma4B1 ALA 86 H -0.14 0.47 -0.16 -0.55 8.40 8.03 3ma4B1 ALA 86 HA -0.07 -0.00 0.40 -0.75 4.34 3.92 3ma4B1 ALA 86 HB3 -0.07 -0.03 0.10 -0.04 1.41 1.37 3ma4B1 VAL 87 H -0.40 0.55 -0.10 -0.55 8.24 7.74 3ma4B1 VAL 87 HA -0.19 0.03 0.17 -0.75 4.13 3.39 3ma4B1 VAL 87 HB -0.98 0.05 0.07 -0.04 2.12 1.22 3ma4B1 VAL 87 HG13 -0.84 -0.01 -0.17 -0.04 0.97 -0.10 3ma4B1 VAL 87 HG23 -0.28 -0.04 0.01 -0.04 0.95 0.60 3ma4B1 LEU 88 H -0.23 0.52 -0.18 -0.55 8.37 7.94 3ma4B1 LEU 88 HA 0.01 0.01 0.76 -0.75 4.35 4.37 3ma4B1 LEU 88 HB2 -0.21 0.16 0.14 -0.04 1.64 1.69 3ma4B1 LEU 88 HB3 -0.41 -0.02 -0.02 -0.04 1.64 1.15 3ma4B1 LEU 88 HG -0.26 -0.08 -0.09 -0.04 1.64 1.17 3ma4B1 LEU 88 HD13 -0.28 -0.02 -0.06 -0.04 0.93 0.52 3ma4B1 LEU 88 HD23 -0.40 0.01 -0.10 -0.04 0.89 0.36 3ma4B1 CYS 89 H 0.24 0.16 0.18 -0.55 8.50 8.52 3ma4B1 CYS 89 HA 0.05 0.27 0.89 -0.75 4.58 5.04 3ma4B1 CYS 89 HB2 0.04 -0.05 -0.08 -0.04 2.97 2.83 3ma4B1 CYS 89 HB3 0.02 -0.05 0.04 -0.04 2.97 2.93 3ma4B1 PRO 90 HA 0.00 0.02 0.30 -0.51 4.44 4.24 3ma4B1 PRO 90 HB2 0.01 -0.02 0.04 -0.04 2.28 2.26 3ma4B1 PRO 90 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 3ma4B1 PRO 90 HG2 0.01 -0.03 0.12 -0.04 2.03 2.09 3ma4B1 PRO 90 HG3 0.02 -0.01 0.17 -0.04 2.03 2.17 3ma4B1 PRO 90 HD2 0.02 0.08 0.22 -0.04 3.68 3.95 3ma4B1 PRO 90 HD3 0.04 0.27 0.16 -0.04 3.65 4.07 3ma4B1 PRO 91 HA -0.03 0.04 0.30 -0.51 4.44 4.24 3ma4B1 PRO 91 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 3ma4B1 PRO 91 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.05 3ma4B1 PRO 91 HG2 -0.05 0.04 0.08 -0.04 2.03 2.06 3ma4B1 PRO 91 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 3ma4B1 PRO 91 HD2 -0.02 0.21 0.69 -0.04 3.68 4.53 3ma4B1 PRO 91 HD3 -0.01 0.02 -0.01 -0.04 3.65 3.61 3ma4B1 ARG 92 H -0.12 0.27 -0.02 -0.55 8.46 8.04 3ma4B1 ARG 92 HA -0.28 0.05 0.33 -0.75 4.34 3.68 3ma4B1 ARG 92 HB2 -0.32 -0.05 0.12 -0.04 1.90 1.60 3ma4B1 ARG 92 HB3 -1.34 0.06 0.01 -0.04 1.80 0.48 3ma4B1 ARG 92 HG2 -0.68 0.06 0.05 -0.04 1.67 1.05 3ma4B1 ARG 92 HG3 -0.29 -0.06 0.04 -0.04 1.67 1.32 3ma4B1 ARG 92 HD2 -0.42 0.03 -0.00 -0.04 3.22 2.79 3ma4B1 ARG 92 HD3 -0.15 -0.03 0.02 -0.04 3.22 3.01 3ma4B1 TYR 93 H -0.03 0.25 -0.35 -0.55 8.29 7.60 3ma4B1 TYR 93 HA 0.01 0.36 0.76 -0.75 4.56 4.94 3ma4B1 TYR 93 HB2 -0.01 -0.09 -0.41 -0.04 3.06 2.51 3ma4B1 TYR 93 HB3 -0.00 0.10 -0.13 -0.04 2.98 2.90 3ma4B1 TYR 93 HD2 0.01 0.15 -0.10 -0.04 7.15 7.17 3ma4B1 TYR 93 HE2 0.03 0.02 -0.11 -0.04 6.85 6.74 3ma4B1 PRO 94 HA 0.04 -0.03 0.70 -0.51 4.44 4.64 3ma4B1 PRO 94 HB2 0.03 0.10 -0.22 -0.04 2.28 2.15 3ma4B1 PRO 94 HB3 0.04 -0.07 0.07 -0.04 2.02 2.02 3ma4B1 PRO 94 HG2 0.07 0.07 0.04 -0.04 2.03 2.16 3ma4B1 PRO 94 HG3 0.06 -0.01 0.07 -0.04 2.03 2.12 3ma4B1 PRO 94 HD2 0.16 0.38 0.30 -0.04 3.68 4.48 3ma4B1 PRO 94 HD3 0.08 0.07 0.10 -0.04 3.65 3.86 3ma4B1 LYS 95 H 0.02 0.04 0.19 -0.55 8.42 8.11 3ma4B1 LYS 95 HA 0.00 0.20 0.71 -0.75 4.32 4.48 3ma4B1 LYS 95 HB2 0.00 0.13 0.16 -0.04 1.87 2.12 3ma4B1 LYS 95 HB3 0.01 -0.04 0.21 -0.04 1.79 1.93 3ma4B1 LYS 95 HG2 0.00 0.04 -0.09 -0.04 1.46 1.36 3ma4B1 LYS 95 HG3 -0.01 -0.17 0.08 -0.04 1.46 1.31 3ma4B1 LYS 95 HD2 -0.00 0.06 0.05 -0.04 1.69 1.75 3ma4B1 LYS 95 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 3ma4B1 LYS 95 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3ma4B1 LYS 95 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 3ma4B1 LEU 96 H -0.01 0.02 0.20 -0.55 8.37 8.03 3ma4B1 LEU 96 HA -0.01 0.27 0.77 -0.75 4.35 4.63 3ma4B1 LEU 96 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.51 3ma4B1 LEU 96 HB3 -0.03 -0.22 0.02 -0.04 1.64 1.37 3ma4B1 LEU 96 HG -0.00 0.27 -0.29 -0.04 1.64 1.58 3ma4B1 LEU 96 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.67 3ma4B1 LEU 96 HD23 0.00 0.07 -0.17 -0.04 0.89 0.74 3ma4B1 ALA 97 H -0.02 0.03 0.10 -0.55 8.40 7.97 3ma4B1 ALA 97 HA -0.02 -0.12 0.56 -0.75 4.34 4.01 3ma4B1 ALA 97 HB3 -0.01 0.04 0.08 -0.04 1.41 1.47 3ma4B1 ALA 98 H -0.01 -0.07 0.17 -0.55 8.40 7.94 3ma4B1 ALA 98 HA 0.01 0.07 0.51 -0.75 4.34 4.18 3ma4B1 ALA 98 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 3ma4B1 LEU 99 H 0.02 0.13 0.13 -0.55 8.37 8.10 3ma4B1 LEU 99 HA 0.01 0.22 0.86 -0.75 4.35 4.68 3ma4B1 LEU 99 HB2 0.01 0.02 0.04 -0.04 1.64 1.68 3ma4B1 LEU 99 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 3ma4B1 LEU 99 HG 0.01 -0.04 -0.00 -0.04 1.64 1.57 3ma4B1 LEU 99 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 3ma4B1 LEU 99 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 3ma4B1 ASN 100 H 0.03 0.05 0.06 -0.55 8.53 8.12 3ma4B1 ASN 100 HA 0.02 0.31 0.96 -0.75 4.76 5.30 3ma4B1 ASN 100 HB2 0.09 -0.05 0.14 -0.04 2.88 3.02 3ma4B1 ASN 100 HB3 0.07 -0.01 0.07 -0.04 2.79 2.88 3ma4B1 ASN 100 HD21 0.01 0.12 0.04 -0.04 7.03 7.16 3ma4B1 ASN 100 HD22 0.04 -0.05 0.13 -0.04 7.74 7.82 3ma4B1 PRO 101 HA -0.01 0.08 0.24 -0.51 4.44 4.24 3ma4B1 PRO 101 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 3ma4B1 PRO 101 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 3ma4B1 PRO 101 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 3ma4B1 PRO 101 HG3 -0.00 0.09 0.04 -0.04 2.03 2.12 3ma4B1 PRO 101 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 3ma4B1 PRO 101 HD3 0.01 0.35 0.16 -0.04 3.65 4.13 3ma4B1 GLU 102 H 0.02 0.18 -0.26 -0.55 8.60 8.00 3ma4B1 GLU 102 HA -0.09 0.06 0.37 -0.75 4.29 3.87 3ma4B1 GLU 102 HB2 -0.08 0.01 0.07 -0.04 2.09 2.05 3ma4B1 GLU 102 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 3ma4B1 GLU 102 HG2 0.25 -0.02 -0.15 -0.04 2.34 2.38 3ma4B1 GLU 102 HG3 0.80 0.11 -0.08 -0.04 2.34 3.13 3ma4B1 SER 103 H 0.00 0.43 -0.44 -0.55 8.46 7.91 3ma4B1 SER 103 HA -0.23 0.11 0.40 -0.75 4.49 4.02 3ma4B1 SER 103 HB2 0.03 0.24 0.09 -0.04 3.95 4.27 3ma4B1 SER 103 HB3 0.04 -0.15 -0.04 -0.04 3.93 3.74 3ma4B1 ASN 104 H -0.07 0.46 -0.31 -0.55 8.53 8.06 3ma4B1 ASN 104 HA -0.07 0.09 0.66 -0.75 4.76 4.69 3ma4B1 ASN 104 HB2 -0.05 0.16 0.09 -0.04 2.88 3.04 3ma4B1 ASN 104 HB3 -0.05 -0.03 0.10 -0.04 2.79 2.78 3ma4B1 ASN 104 HD21 -0.02 -0.00 -0.08 -0.04 7.03 6.89 3ma4B1 ASN 104 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 3ma4B1 THR 105 H -0.17 0.24 -0.44 -0.55 8.28 7.36 3ma4B1 THR 105 HA -0.08 0.16 0.76 -0.75 4.39 4.48 3ma4B1 THR 105 HB -0.07 -0.07 0.02 -0.04 4.32 4.16 3ma4B1 THR 105 HG23 -0.05 0.00 -0.15 -0.04 1.22 0.98 3ma4B1 ALA 106 H -0.33 0.36 0.10 -0.55 8.40 7.98 3ma4B1 ALA 106 HA -0.21 -0.06 0.42 -0.75 4.34 3.74 3ma4B1 ALA 106 HB3 -0.63 0.04 0.10 -0.04 1.41 0.88 3ma4B1 GLY 107 H -0.07 0.11 0.24 -0.55 8.43 8.17 3ma4B1 GLY 107 HA2 0.00 -0.01 0.36 -0.51 4.01 3.85 3ma4B1 GLY 107 HA3 -0.02 0.18 0.54 -0.51 4.01 4.20 3ma4B1 LEU 108 H -0.04 0.60 -0.04 -0.55 8.37 8.34 3ma4B1 LEU 108 HA 0.00 0.10 0.34 -0.75 4.35 4.04 3ma4B1 LEU 108 HB2 -0.02 0.05 0.13 -0.04 1.64 1.77 3ma4B1 LEU 108 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 3ma4B1 LEU 108 HG -0.05 0.17 -0.02 -0.04 1.64 1.69 3ma4B1 LEU 108 HD13 -0.03 0.03 0.09 -0.04 0.93 0.98 3ma4B1 LEU 108 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3ma4B1 ASP 109 H 0.03 0.09 -0.24 -0.55 8.40 7.73 3ma4B1 ASP 109 HA 0.07 0.18 0.44 -0.75 4.63 4.56 3ma4B1 ASP 109 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 3ma4B1 ASP 109 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 3ma4B1 ILE 110 H 0.08 0.32 -0.33 -0.55 8.25 7.77 3ma4B1 ILE 110 HA 0.10 0.03 0.23 -0.75 4.18 3.79 3ma4B1 ILE 110 HB 0.11 0.22 0.13 -0.04 1.89 2.30 3ma4B1 ILE 110 HG12 0.10 0.02 -0.12 -0.04 1.49 1.45 3ma4B1 ILE 110 HG13 0.07 -0.12 -0.07 -0.04 1.21 1.05 3ma4B1 ILE 110 HG23 0.13 0.01 -0.11 -0.04 0.93 0.91 3ma4B1 ILE 110 HD13 0.07 0.04 0.05 -0.04 0.88 0.99 3ma4B1 PHE 111 H 0.28 0.23 -0.23 -0.55 8.34 8.07 3ma4B1 PHE 111 HA 0.21 0.08 0.27 -0.75 4.62 4.42 3ma4B1 PHE 111 HB2 0.09 0.05 0.07 -0.04 3.15 3.32 3ma4B1 PHE 111 HB3 0.13 0.02 0.05 -0.04 3.06 3.22 3ma4B1 PHE 111 HD2 0.11 0.02 -0.03 -0.04 7.28 7.34 3ma4B1 PHE 111 HE2 0.15 0.01 0.01 -0.04 7.38 7.51 3ma4B1 PHE 111 HZ 0.34 -0.00 0.01 -0.04 7.32 7.62 3ma4B1 ALA 112 H 0.20 0.16 -0.08 -0.55 8.40 8.13 3ma4B1 ALA 112 HA 0.02 0.03 0.60 -0.75 4.34 4.24 3ma4B1 ALA 112 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 3ma4B1 LYS 113 H 0.08 0.45 -0.20 -0.55 8.42 8.19 3ma4B1 LYS 113 HA 0.02 0.01 0.35 -0.75 4.32 3.95 3ma4B1 LYS 113 HB2 0.06 0.08 0.11 -0.04 1.87 2.07 3ma4B1 LYS 113 HB3 0.01 -0.07 -0.11 -0.04 1.79 1.58 3ma4B1 LYS 113 HG2 0.06 0.17 0.01 -0.04 1.46 1.66 3ma4B1 LYS 113 HG3 0.05 -0.08 -0.09 -0.04 1.46 1.30 3ma4B1 LYS 113 HD2 0.03 0.10 -0.08 -0.04 1.69 1.70 3ma4B1 LYS 113 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 3ma4B1 LYS 113 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 3ma4B1 LYS 113 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.90 3ma4B1 PHE 114 H 0.18 0.71 0.01 -0.55 8.34 8.69 3ma4B1 PHE 114 HA -0.01 -0.01 0.35 -0.75 4.62 4.19 3ma4B1 PHE 114 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.12 3ma4B1 PHE 114 HB3 -0.09 0.12 0.23 -0.04 3.06 3.27 3ma4B1 PHE 114 HD2 -0.34 0.03 0.00 -0.04 7.28 6.93 3ma4B1 PHE 114 HE2 -0.24 -0.01 -0.09 -0.04 7.38 6.99 3ma4B1 PHE 114 HZ -0.91 0.01 -0.11 -0.04 7.32 6.27 3ma4B1 SER 115 H -0.14 0.75 0.01 -0.55 8.46 8.53 3ma4B1 SER 115 HA -0.83 0.00 0.22 -0.75 4.49 3.13 3ma4B1 SER 115 HB2 -0.14 0.06 0.14 -0.04 3.95 3.96 3ma4B1 SER 115 HB3 -0.17 -0.02 -0.00 -0.04 3.93 3.69 3ma4B1 ALA 116 H -0.10 0.47 -0.26 -0.55 8.40 7.96 3ma4B1 ALA 116 HA -0.08 0.03 0.53 -0.75 4.34 4.07 3ma4B1 ALA 116 HB3 -0.02 0.00 0.07 -0.04 1.41 1.42 3ma4B1 TYR 117 H 0.01 0.49 -0.00 -0.55 8.29 8.25 3ma4B1 TYR 117 HA -0.10 -0.02 0.55 -0.75 4.56 4.23 3ma4B1 TYR 117 HB2 -0.11 -0.03 0.05 -0.04 3.06 2.92 3ma4B1 TYR 117 HB3 -0.15 0.10 0.21 -0.04 2.98 3.10 3ma4B1 TYR 117 HD2 -0.10 -0.04 -0.04 -0.04 7.15 6.93 3ma4B1 TYR 117 HE2 -0.17 -0.00 -0.03 -0.04 6.85 6.61 3ma4B1 ILE 118 H -0.35 0.52 -0.17 -0.55 8.25 7.71 3ma4B1 ILE 118 HA -0.39 0.08 0.19 -0.75 4.18 3.30 3ma4B1 ILE 118 HB -0.62 -0.04 -0.02 -0.04 1.89 1.17 3ma4B1 ILE 118 HG12 -0.07 -0.09 -0.09 -0.04 1.49 1.20 3ma4B1 ILE 118 HG13 -0.15 0.03 -0.07 -0.04 1.21 0.98 3ma4B1 ILE 118 HG23 -0.47 0.00 -0.19 -0.04 0.93 0.23 3ma4B1 ILE 118 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.71 3ma4B1 LYS 119 H -0.23 0.40 -0.20 -0.55 8.42 7.83 3ma4B1 LYS 119 HA -0.14 0.18 0.72 -0.75 4.32 4.33 3ma4B1 LYS 119 HB2 -0.12 0.04 0.12 -0.04 1.87 1.87 3ma4B1 LYS 119 HB3 -0.09 -0.11 0.02 -0.04 1.79 1.57 3ma4B1 LYS 119 HG2 -0.11 -0.04 0.00 -0.04 1.46 1.27 3ma4B1 LYS 119 HG3 -0.16 0.07 0.06 -0.04 1.46 1.39 3ma4B1 LYS 119 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.49 3ma4B1 LYS 119 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 3ma4B1 LYS 119 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.83 3ma4B1 LYS 119 HE3 -0.09 0.01 0.00 -0.04 2.99 2.87 3ma4B1 ASN 120 H -0.13 0.37 -0.29 -0.55 8.53 7.93 3ma4B1 ASN 120 HA -0.07 -0.12 0.54 -0.75 4.76 4.36 3ma4B1 ASN 120 HB2 -0.06 0.14 0.17 -0.04 2.88 3.09 3ma4B1 ASN 120 HB3 -0.12 0.27 0.12 -0.04 2.79 3.02 3ma4B1 ASN 120 HD21 -0.02 0.14 -0.34 -0.04 7.03 6.77 3ma4B1 ASN 120 HD22 -0.06 0.09 -0.18 -0.04 7.74 7.55 3ma4B1 SER 121 H -0.05 0.03 0.18 -0.55 8.46 8.06 3ma4B1 SER 121 HA -0.06 0.33 0.86 -0.75 4.49 4.86 3ma4B1 SER 121 HB2 -0.04 -0.05 0.20 -0.04 3.95 4.02 3ma4B1 SER 121 HB3 -0.05 0.16 0.04 -0.04 3.93 4.04 3ma4B1 ASN 122 H -0.03 0.07 0.03 -0.55 8.53 8.05 3ma4B1 ASN 122 HA -0.01 0.21 0.81 -0.75 4.76 5.02 3ma4B1 ASN 122 HB2 -0.01 0.07 0.11 -0.04 2.88 3.01 3ma4B1 ASN 122 HB3 -0.01 0.01 0.15 -0.04 2.79 2.89 3ma4B1 ASN 122 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 3ma4B1 ASN 122 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 3ma4B1 PRO 123 HA -0.00 0.13 0.06 -0.51 4.44 4.12 3ma4B1 PRO 123 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 3ma4B1 PRO 123 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 3ma4B1 PRO 123 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 3ma4B1 PRO 123 HG3 -0.01 -0.02 0.18 -0.04 2.03 2.14 3ma4B1 PRO 123 HD2 -0.00 -0.00 0.14 -0.04 3.68 3.78 3ma4B1 PRO 123 HD3 -0.01 0.24 0.34 -0.04 3.65 4.17 3ma4B1 ALA 124 H 0.00 0.09 -0.35 -0.55 8.40 7.60 3ma4B1 ALA 124 HA 0.01 0.11 0.49 -0.75 4.34 4.20 3ma4B1 ALA 124 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 3ma4B1 LEU 125 H 0.01 0.28 -0.19 -0.55 8.37 7.93 3ma4B1 LEU 125 HA 0.02 0.10 0.79 -0.75 4.35 4.50 3ma4B1 LEU 125 HB2 0.00 0.05 0.13 -0.04 1.64 1.78 3ma4B1 LEU 125 HB3 0.01 -0.02 0.22 -0.04 1.64 1.82 3ma4B1 LEU 125 HG 0.01 0.02 -0.02 -0.04 1.64 1.60 3ma4B1 LEU 125 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.80 3ma4B1 LEU 125 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 3ma4B1 ASN 126 H 0.03 0.36 -0.60 -0.55 8.53 7.77 3ma4B1 ASN 126 HA 0.06 0.20 0.65 -0.75 4.76 4.92 3ma4B1 ASN 126 HB2 0.01 -0.00 -0.04 -0.04 2.88 2.81 3ma4B1 ASN 126 HB3 0.04 0.14 0.11 -0.04 2.79 3.04 3ma4B1 ASN 126 HD21 0.12 0.05 -0.10 -0.04 7.03 7.06 3ma4B1 ASN 126 HD22 0.08 -0.05 -0.23 -0.04 7.74 7.50 3ma4B1 ASP 127 H 0.05 0.21 0.03 -0.55 8.40 8.14 3ma4B1 ASP 127 HA 0.07 0.13 0.52 -0.75 4.63 4.60 3ma4B1 ASP 127 HB2 0.03 0.02 0.09 -0.04 2.71 2.82 3ma4B1 ASP 127 HB3 0.04 0.01 -0.01 -0.04 2.70 2.69 3ma4B1 ASN 128 H 0.03 0.11 -0.21 -0.55 8.53 7.91 3ma4B1 ASN 128 HA 0.02 0.11 0.60 -0.75 4.76 4.73 3ma4B1 ASN 128 HB2 0.02 0.03 0.08 -0.04 2.88 2.97 3ma4B1 ASN 128 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 3ma4B1 ASN 128 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 3ma4B1 ASN 128 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 3ma4B1 LEU 129 H 0.05 0.29 -0.35 -0.55 8.37 7.82 3ma4B1 LEU 129 HA 0.02 0.00 0.39 -0.75 4.35 4.00 3ma4B1 LEU 129 HB2 0.20 0.18 0.17 -0.04 1.64 2.15 3ma4B1 LEU 129 HB3 0.21 -0.03 0.05 -0.04 1.64 1.83 3ma4B1 LEU 129 HG 0.04 -0.10 0.04 -0.04 1.64 1.58 3ma4B1 LEU 129 HD13 0.02 0.07 -0.00 -0.04 0.93 0.98 3ma4B1 LEU 129 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 3ma4B1 GLU 130 H 0.00 0.30 -0.33 -0.55 8.60 8.03 3ma4B1 GLU 130 HA -0.79 0.03 0.31 -0.75 4.29 3.08 3ma4B1 GLU 130 HB2 -0.12 0.11 0.11 -0.04 2.09 2.14 3ma4B1 GLU 130 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 3ma4B1 GLU 130 HG2 -0.00 -0.07 -0.16 -0.04 2.34 2.07 3ma4B1 GLU 130 HG3 -0.30 -0.01 0.03 -0.04 2.34 2.02 3ma4B1 LYS 131 H -0.02 0.51 -0.27 -0.55 8.42 8.08 3ma4B1 LYS 131 HA 0.03 0.01 0.43 -0.75 4.32 4.03 3ma4B1 LYS 131 HB2 0.03 -0.02 0.10 -0.04 1.87 1.95 3ma4B1 LYS 131 HB3 0.01 0.18 0.22 -0.04 1.79 2.16 3ma4B1 LYS 131 HG2 0.02 -0.00 -0.23 -0.04 1.46 1.21 3ma4B1 LYS 131 HG3 0.04 -0.05 0.02 -0.04 1.46 1.43 3ma4B1 LYS 131 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 3ma4B1 LYS 131 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3ma4B1 LYS 131 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3ma4B1 LYS 131 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3ma4B1 GLY 132 H -0.03 0.52 -0.18 -0.55 8.43 8.21 3ma4B1 GLY 132 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 3ma4B1 GLY 132 HA3 -0.00 0.09 0.27 -0.51 4.01 3.86 3ma4B1 LEU 133 H -0.12 0.50 -0.16 -0.55 8.37 8.05 3ma4B1 LEU 133 HA -0.00 -0.02 0.41 -0.75 4.35 3.99 3ma4B1 LEU 133 HB2 -0.26 0.09 -0.01 -0.04 1.64 1.43 3ma4B1 LEU 133 HB3 -0.33 0.12 0.08 -0.04 1.64 1.46 3ma4B1 LEU 133 HG -0.02 -0.04 -0.23 -0.04 1.64 1.31 3ma4B1 LEU 133 HD13 0.08 -0.04 -0.01 -0.04 0.93 0.91 3ma4B1 LEU 133 HD23 -0.53 0.02 -0.07 -0.04 0.89 0.27 3ma4B1 LEU 134 H -0.01 0.65 -0.05 -0.55 8.37 8.42 3ma4B1 LEU 134 HA 0.25 -0.03 0.47 -0.75 4.35 4.28 3ma4B1 LEU 134 HB2 0.11 0.12 0.18 -0.04 1.64 2.01 3ma4B1 LEU 134 HB3 0.24 -0.07 -0.01 -0.04 1.64 1.76 3ma4B1 LEU 134 HG 0.20 0.18 0.08 -0.04 1.64 2.05 3ma4B1 LEU 134 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 3ma4B1 LEU 134 HD23 0.04 -0.02 0.05 -0.04 0.89 0.92 3ma4B1 LYS 135 H 0.08 0.69 -0.14 -0.55 8.42 8.50 3ma4B1 LYS 135 HA 0.08 0.03 0.42 -0.75 4.32 4.10 3ma4B1 LYS 135 HB2 0.04 0.09 0.19 -0.04 1.87 2.15 3ma4B1 LYS 135 HB3 0.03 -0.05 0.02 -0.04 1.79 1.74 3ma4B1 LYS 135 HG2 0.04 -0.04 0.04 -0.04 1.46 1.46 3ma4B1 LYS 135 HG3 0.05 0.11 0.04 -0.04 1.46 1.61 3ma4B1 LYS 135 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 3ma4B1 LYS 135 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 3ma4B1 LYS 135 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3ma4B1 LYS 135 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3ma4B1 ALA 136 H 0.06 0.62 -0.06 -0.55 8.40 8.48 3ma4B1 ALA 136 HA 0.04 -0.04 0.40 -0.75 4.34 3.98 3ma4B1 ALA 136 HB3 0.06 0.06 0.10 -0.04 1.41 1.59 3ma4B1 LEU 137 H 0.18 0.42 -0.35 -0.55 8.37 8.07 3ma4B1 LEU 137 HA 0.15 -0.01 0.36 -0.75 4.35 4.09 3ma4B1 LEU 137 HB2 0.44 0.16 0.23 -0.04 1.64 2.43 3ma4B1 LEU 137 HB3 0.54 -0.06 0.04 -0.04 1.64 2.12 3ma4B1 LEU 137 HG 0.17 0.08 0.00 -0.04 1.64 1.85 3ma4B1 LEU 137 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.00 3ma4B1 LEU 137 HD23 0.13 -0.02 0.02 -0.04 0.89 0.98 3ma4B1 LYS 138 H 0.11 0.55 -0.16 -0.55 8.42 8.37 3ma4B1 LYS 138 HA -0.65 -0.04 0.41 -0.75 4.32 3.29 3ma4B1 LYS 138 HB2 -0.63 0.03 0.12 -0.04 1.87 1.35 3ma4B1 LYS 138 HB3 -0.15 0.12 0.17 -0.04 1.79 1.90 3ma4B1 LYS 138 HG2 -0.25 0.01 -0.02 -0.04 1.46 1.15 3ma4B1 LYS 138 HG3 -0.28 -0.03 -0.12 -0.04 1.46 1.00 3ma4B1 LYS 138 HD2 -1.43 -0.06 0.03 -0.04 1.69 0.19 3ma4B1 LYS 138 HD3 -0.75 0.01 -0.02 -0.04 1.68 0.87 3ma4B1 LYS 138 HE2 -0.21 0.04 -0.03 -0.04 2.99 2.75 3ma4B1 LYS 138 HE3 -0.29 -0.07 -0.02 -0.04 2.99 2.57 3ma4B1 VAL 139 H -0.03 0.55 -0.08 -0.55 8.24 8.13 3ma4B1 VAL 139 HA -0.04 0.05 0.51 -0.75 4.13 3.90 3ma4B1 VAL 139 HB 0.00 0.09 0.17 -0.04 2.12 2.34 3ma4B1 VAL 139 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.83 3ma4B1 VAL 139 HG23 -0.01 0.04 0.02 -0.04 0.95 0.96 3ma4B1 LEU 140 H 0.01 0.48 -0.17 -0.55 8.37 8.15 3ma4B1 LEU 140 HA 0.01 -0.03 0.48 -0.75 4.35 4.05 3ma4B1 LEU 140 HB2 0.02 -0.08 0.14 -0.04 1.64 1.69 3ma4B1 LEU 140 HB3 0.05 0.20 0.23 -0.04 1.64 2.07 3ma4B1 LEU 140 HG -0.00 -0.01 -0.35 -0.04 1.64 1.24 3ma4B1 LEU 140 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 3ma4B1 LEU 140 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 3ma4B1 ASP 141 H -0.02 0.85 0.13 -0.55 8.40 8.81 3ma4B1 ASP 141 HA -0.02 -0.11 0.54 -0.75 4.63 4.29 3ma4B1 ASP 141 HB2 -0.14 0.03 0.14 -0.04 2.71 2.71 3ma4B1 ASP 141 HB3 -0.26 0.22 0.14 -0.04 2.70 2.75 3ma4B1 ASN 142 H -0.07 0.67 -0.23 -0.55 8.53 8.35 3ma4B1 ASN 142 HA -0.06 0.02 0.28 -0.75 4.76 4.24 3ma4B1 ASN 142 HB2 -0.02 0.07 0.13 -0.04 2.88 3.01 3ma4B1 ASN 142 HB3 -0.03 -0.03 0.08 -0.04 2.79 2.77 3ma4B1 ASN 142 HD21 -0.07 -0.06 -0.04 -0.04 7.03 6.82 3ma4B1 ASN 142 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.64 3ma4B1 TYR 143 H 0.08 0.38 -0.30 -0.55 8.29 7.90 3ma4B1 TYR 143 HA -0.06 0.06 0.51 -0.75 4.56 4.32 3ma4B1 TYR 143 HB2 -0.06 -0.06 0.12 -0.04 3.06 3.01 3ma4B1 TYR 143 HB3 -0.09 0.07 0.17 -0.04 2.98 3.09 3ma4B1 TYR 143 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.96 3ma4B1 TYR 143 HE2 -0.06 0.03 -0.04 -0.04 6.85 6.75 3ma4B1 LEU 144 H -0.02 0.38 -0.10 -0.55 8.37 8.09 3ma4B1 LEU 144 HA -0.18 0.10 0.14 -0.75 4.35 3.65 3ma4B1 LEU 144 HB2 -0.06 -0.05 0.10 -0.04 1.64 1.59 3ma4B1 LEU 144 HB3 -0.08 0.03 -0.03 -0.04 1.64 1.51 3ma4B1 LEU 144 HG -0.11 0.01 -0.07 -0.04 1.64 1.43 3ma4B1 LEU 144 HD13 -0.15 -0.02 -0.29 -0.04 0.93 0.42 3ma4B1 LEU 144 HD23 -0.48 0.03 -0.20 -0.04 0.89 0.19 3ma4B1 THR 145 H -0.10 0.19 -0.51 -0.55 8.28 7.31 3ma4B1 THR 145 HA -0.09 0.29 0.92 -0.75 4.39 4.76 3ma4B1 THR 145 HB -0.05 -0.05 0.12 -0.04 4.32 4.30 3ma4B1 THR 145 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 3ma4B1 SER 146 H -0.19 0.29 -0.26 -0.55 8.46 7.76 3ma4B1 SER 146 HA -0.09 -0.00 0.57 -0.75 4.49 4.21 3ma4B1 SER 146 HB2 -0.28 0.10 0.20 -0.04 3.95 3.92 3ma4B1 SER 146 HB3 -0.13 -0.01 -0.01 -0.04 3.93 3.74 3ma4B1 PRO 147 HA -0.09 0.06 0.43 -0.51 4.44 4.33 3ma4B1 PRO 147 HB2 -0.05 -0.05 0.03 -0.04 2.28 2.17 3ma4B1 PRO 147 HB3 -0.05 0.02 0.12 -0.04 2.02 2.06 3ma4B1 PRO 147 HG2 -0.04 -0.05 0.11 -0.04 2.03 2.00 3ma4B1 PRO 147 HG3 -0.05 0.06 0.12 -0.04 2.03 2.11 3ma4B1 PRO 147 HD2 -0.06 -0.01 0.24 -0.04 3.68 3.81 3ma4B1 PRO 147 HD3 -0.07 0.29 0.34 -0.04 3.65 4.18 3ma4B1 LEU 148 H -0.08 0.09 0.21 -0.55 8.37 8.05 3ma4B1 LEU 148 HA -0.08 0.11 0.71 -0.75 4.35 4.35 3ma4B1 LEU 148 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.49 3ma4B1 LEU 148 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 3ma4B1 LEU 148 HG -0.20 0.19 -0.12 -0.04 1.64 1.47 3ma4B1 LEU 148 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 3ma4B1 LEU 148 HD23 -0.18 -0.02 -0.03 -0.04 0.89 0.63 3ma4B1 PRO 149 HA -0.02 0.12 0.25 -0.51 4.44 4.27 3ma4B1 PRO 149 HB2 -0.01 0.01 0.07 -0.04 2.28 2.32 3ma4B1 PRO 149 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 3ma4B1 PRO 149 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 3ma4B1 PRO 149 HG3 -0.01 0.05 0.05 -0.04 2.03 2.09 3ma4B1 PRO 149 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 3ma4B1 PRO 149 HD3 -0.02 0.18 0.16 -0.04 3.65 3.93 3ma4B1 ARG 165 HA -0.06 -0.23 0.10 -0.75 4.34 3.40 3ma4B1 ARG 165 HB2 -0.04 -0.22 -0.06 -0.04 1.90 1.54 3ma4B1 ARG 165 HB3 -0.07 -0.01 0.00 -0.04 1.80 1.68 3ma4B1 ARG 165 HG2 -0.11 0.11 -0.05 -0.04 1.67 1.57 3ma4B1 ARG 165 HG3 -0.08 0.05 -0.31 -0.04 1.67 1.30 3ma4B1 ARG 165 HD2 -0.02 -0.37 -0.35 -0.04 3.22 2.43 3ma4B1 ARG 165 HD3 -0.08 -0.12 -0.29 -0.04 3.22 2.69 3ma4B1 LYS 166 H -0.15 -0.01 0.03 -0.55 8.42 7.74 3ma4B1 LYS 166 HA -0.26 0.13 0.62 -0.75 4.32 4.05 3ma4B1 LYS 166 HB2 -0.46 -0.07 0.18 -0.04 1.87 1.48 3ma4B1 LYS 166 HB3 -1.35 -0.02 -0.06 -0.04 1.79 0.31 3ma4B1 LYS 166 HG2 -0.27 0.02 0.06 -0.04 1.46 1.23 3ma4B1 LYS 166 HG3 -0.19 -0.01 0.03 -0.04 1.46 1.25 3ma4B1 LYS 166 HD2 -0.18 0.06 0.06 -0.04 1.69 1.60 3ma4B1 LYS 166 HD3 -0.22 -0.00 0.02 -0.04 1.68 1.44 3ma4B1 LYS 166 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.88 3ma4B1 LYS 166 HE3 -0.07 -0.02 0.03 -0.04 2.99 2.89 3ma4B1 PHE 167 H -0.05 0.43 0.07 -0.55 8.34 8.24 3ma4B1 PHE 167 HA 0.29 0.23 0.81 -0.75 4.62 5.19 3ma4B1 PHE 167 HB2 0.04 0.09 -0.16 -0.04 3.15 3.08 3ma4B1 PHE 167 HB3 0.14 -0.26 0.09 -0.04 3.06 2.98 3ma4B1 PHE 167 HD2 0.03 -0.01 -0.37 -0.04 7.28 6.89 3ma4B1 PHE 167 HE2 -0.07 0.06 -0.28 -0.04 7.38 7.06 3ma4B1 PHE 167 HZ -0.05 0.11 -0.12 -0.04 7.32 7.22 3ma4B1 LEU 168 H 0.24 0.03 0.11 -0.55 8.37 8.20 3ma4B1 LEU 168 HA -0.08 0.16 0.02 -0.75 4.35 3.70 3ma4B1 LEU 168 HB2 0.05 -0.18 0.13 -0.04 1.64 1.60 3ma4B1 LEU 168 HB3 0.06 0.03 -0.02 -0.04 1.64 1.67 3ma4B1 LEU 168 HG -0.24 -0.04 -0.00 -0.04 1.64 1.31 3ma4B1 LEU 168 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.73 3ma4B1 LEU 168 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.76 3ma4B1 ASP 169 H 0.11 0.03 -0.08 -0.55 8.40 7.91 3ma4B1 ASP 169 HA 0.08 0.22 0.50 -0.75 4.63 4.67 3ma4B1 ASP 169 HB2 0.05 -0.09 0.04 -0.04 2.71 2.67 3ma4B1 ASP 169 HB3 0.05 0.10 0.03 -0.04 2.70 2.83 3ma4B1 GLY 170 H 0.06 0.37 -0.22 -0.55 8.43 8.10 3ma4B1 GLY 170 HA2 0.01 0.16 0.45 -0.51 4.01 4.11 3ma4B1 GLY 170 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 3ma4B1 ASN 171 H 0.05 0.21 0.13 -0.55 8.53 8.38 3ma4B1 ASN 171 HA 0.01 -0.03 0.81 -0.75 4.76 4.80 3ma4B1 ASN 171 HB2 0.03 0.03 0.09 -0.04 2.88 2.98 3ma4B1 ASN 171 HB3 0.02 0.06 0.16 -0.04 2.79 2.99 3ma4B1 ASN 171 HD21 -0.03 0.10 -0.01 -0.04 7.03 7.05 3ma4B1 ASN 171 HD22 -0.01 0.00 0.02 -0.04 7.74 7.72 3ma4B1 GLU 172 H 0.13 0.02 -0.18 -0.55 8.60 8.02 3ma4B1 GLU 172 HA 0.18 0.23 0.71 -0.75 4.29 4.65 3ma4B1 GLU 172 HB2 0.05 -0.03 -0.03 -0.04 2.09 2.04 3ma4B1 GLU 172 HB3 0.03 0.12 0.04 -0.04 1.99 2.14 3ma4B1 GLU 172 HG2 0.06 -0.12 -0.18 -0.04 2.34 2.06 3ma4B1 GLU 172 HG3 0.04 0.06 -0.01 -0.04 2.34 2.39 3ma4B1 LEU 173 H -0.14 0.20 0.08 -0.55 8.37 7.96 3ma4B1 LEU 173 HA -0.42 -0.07 0.32 -0.75 4.35 3.42 3ma4B1 LEU 173 HB2 -0.24 0.06 0.10 -0.04 1.64 1.52 3ma4B1 LEU 173 HB3 -0.28 0.02 -0.09 -0.04 1.64 1.25 3ma4B1 LEU 173 HG -1.31 0.01 -0.06 -0.04 1.64 0.24 3ma4B1 LEU 173 HD13 -0.36 0.02 -0.02 -0.04 0.93 0.53 3ma4B1 LEU 173 HD23 -0.81 -0.01 -0.05 -0.04 0.89 -0.02 3ma4B1 THR 174 H -0.10 -0.06 0.23 -0.55 8.28 7.81 3ma4B1 THR 174 HA -0.04 0.46 0.90 -0.75 4.39 4.96 3ma4B1 THR 174 HB -0.02 0.02 0.15 -0.04 4.32 4.43 3ma4B1 THR 174 HG23 0.01 0.06 -0.16 -0.04 1.22 1.09 3ma4B1 LEU 175 H -0.04 0.62 0.05 -0.55 8.37 8.46 3ma4B1 LEU 175 HA -0.06 0.10 0.35 -0.75 4.35 3.99 3ma4B1 LEU 175 HB2 -0.04 -0.05 -0.01 -0.04 1.64 1.50 3ma4B1 LEU 175 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 3ma4B1 LEU 175 HG -0.03 0.04 -0.40 -0.04 1.64 1.21 3ma4B1 LEU 175 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 3ma4B1 LEU 175 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 3ma4B1 ALA 176 H -0.04 0.02 -0.43 -0.55 8.40 7.41 3ma4B1 ALA 176 HA -0.06 0.16 0.50 -0.75 4.34 4.19 3ma4B1 ALA 176 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.38 3ma4B1 ASP 177 H -0.05 0.12 -0.04 -0.55 8.40 7.88 3ma4B1 ASP 177 HA 0.00 0.08 0.59 -0.75 4.63 4.55 3ma4B1 ASP 177 HB2 -0.19 0.11 0.06 -0.04 2.71 2.65 3ma4B1 ASP 177 HB3 -0.18 0.05 0.01 -0.04 2.70 2.54 3ma4B1 CYS 178 H -0.11 0.39 -0.12 -0.55 8.50 8.10 3ma4B1 CYS 178 HA -0.13 0.06 0.50 -0.75 4.58 4.25 3ma4B1 CYS 178 HB2 -0.07 0.05 -0.02 -0.04 2.97 2.88 3ma4B1 CYS 178 HB3 -0.06 0.15 0.06 -0.04 2.97 3.08 3ma4B1 ASN 179 H -0.09 0.29 -0.44 -0.55 8.53 7.73 3ma4B1 ASN 179 HA -0.15 0.05 0.56 -0.75 4.76 4.47 3ma4B1 ASN 179 HB2 -0.11 0.01 0.09 -0.04 2.88 2.83 3ma4B1 ASN 179 HB3 -0.10 0.11 0.15 -0.04 2.79 2.91 3ma4B1 ASN 179 HD21 -0.14 -0.06 -0.00 -0.04 7.03 6.78 3ma4B1 ASN 179 HD22 -0.10 0.06 0.01 -0.04 7.74 7.67 3ma4B1 LEU 180 H -0.09 0.38 -0.02 -0.55 8.37 8.09 3ma4B1 LEU 180 HA -0.09 0.02 0.19 -0.75 4.35 3.71 3ma4B1 LEU 180 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 3ma4B1 LEU 180 HB3 -0.01 0.03 0.21 -0.04 1.64 1.83 3ma4B1 LEU 180 HG 0.07 -0.05 -0.21 -0.04 1.64 1.41 3ma4B1 LEU 180 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 3ma4B1 LEU 180 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 3ma4B1 LEU 181 H -0.18 0.59 0.06 -0.55 8.37 8.29 3ma4B1 LEU 181 HA -0.33 -0.04 0.33 -0.75 4.35 3.56 3ma4B1 LEU 181 HB2 -0.47 0.20 0.10 -0.04 1.64 1.43 3ma4B1 LEU 181 HB3 -1.50 -0.03 -0.07 -0.04 1.64 -0.01 3ma4B1 LEU 181 HG -0.40 -0.02 0.10 -0.04 1.64 1.28 3ma4B1 LEU 181 HD13 -0.84 -0.00 -0.10 -0.04 0.93 -0.06 3ma4B1 LEU 181 HD23 -1.08 -0.01 -0.03 -0.04 0.89 -0.27 3ma4B1 PRO 182 HA 0.23 0.03 0.32 -0.51 4.44 4.51 3ma4B1 PRO 182 HB2 -0.05 0.06 0.08 -0.04 2.28 2.33 3ma4B1 PRO 182 HB3 0.06 -0.07 0.14 -0.04 2.02 2.11 3ma4B1 PRO 182 HG2 -0.04 0.24 0.08 -0.04 2.03 2.28 3ma4B1 PRO 182 HG3 0.03 -0.04 -0.00 -0.04 2.03 1.98 3ma4B1 PRO 182 HD2 -0.11 0.40 -0.36 -0.04 3.68 3.57 3ma4B1 PRO 182 HD3 -0.15 0.05 -0.39 -0.04 3.65 3.12 3ma4B1 LYS 183 H -0.10 0.48 -0.54 -0.55 8.42 7.70 3ma4B1 LYS 183 HA -0.24 0.00 0.33 -0.75 4.32 3.66 3ma4B1 LYS 183 HB2 -0.18 0.21 0.14 -0.04 1.87 2.00 3ma4B1 LYS 183 HB3 -0.36 -0.13 -0.04 -0.04 1.79 1.22 3ma4B1 LYS 183 HG2 -1.00 -0.09 0.01 -0.04 1.46 0.34 3ma4B1 LYS 183 HG3 -0.35 0.15 0.03 -0.04 1.46 1.24 3ma4B1 LYS 183 HD2 -0.24 0.06 -0.02 -0.04 1.69 1.45 3ma4B1 LYS 183 HD3 -0.55 -0.11 0.01 -0.04 1.68 0.99 3ma4B1 LYS 183 HE2 -0.41 -0.07 -0.00 -0.04 2.99 2.47 3ma4B1 LYS 183 HE3 -0.41 0.06 -0.01 -0.04 2.99 2.59 3ma4B1 LEU 184 H -0.02 0.69 0.17 -0.55 8.37 8.66 3ma4B1 LEU 184 HA 0.04 -0.03 0.64 -0.75 4.35 4.24 3ma4B1 LEU 184 HB2 -0.03 0.12 0.15 -0.04 1.64 1.83 3ma4B1 LEU 184 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.54 3ma4B1 LEU 184 HG 0.03 0.10 0.02 -0.04 1.64 1.75 3ma4B1 LEU 184 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 3ma4B1 LEU 184 HD23 0.07 -0.02 0.04 -0.04 0.89 0.94 3ma4B1 HIS 185 H 0.20 0.81 -0.12 -0.55 8.41 8.76 3ma4B1 HIS 185 HA 0.19 0.01 0.42 -0.75 4.63 4.50 3ma4B1 HIS 185 HB2 0.43 0.06 0.03 -0.04 3.26 3.74 3ma4B1 HIS 185 HB3 0.17 0.12 0.09 -0.04 3.20 3.54 3ma4B1 HIS 185 HD2 0.07 -0.01 -0.11 -0.04 6.97 6.87 3ma4B1 HIS 185 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.63 3ma4B1 ILE 186 H 0.12 0.45 -0.04 -0.55 8.25 8.22 3ma4B1 ILE 186 HA -0.09 -0.02 0.51 -0.75 4.18 3.82 3ma4B1 ILE 186 HB 0.16 0.13 0.17 -0.04 1.89 2.31 3ma4B1 ILE 186 HG12 0.20 -0.07 0.08 -0.04 1.49 1.65 3ma4B1 ILE 186 HG13 0.17 0.27 0.20 -0.04 1.21 1.81 3ma4B1 ILE 186 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 3ma4B1 ILE 186 HD13 0.29 -0.04 0.02 -0.04 0.88 1.11 3ma4B1 VAL 187 H -0.16 0.42 -0.33 -0.55 8.24 7.62 3ma4B1 VAL 187 HA -1.20 -0.02 0.20 -0.75 4.13 2.35 3ma4B1 VAL 187 HB -0.09 0.20 0.21 -0.04 2.12 2.40 3ma4B1 VAL 187 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 3ma4B1 VAL 187 HG23 -0.24 0.07 0.04 -0.04 0.95 0.77 3ma4B1 GLN 188 H -0.05 0.62 0.02 -0.55 8.47 8.51 3ma4B1 GLN 188 HA 0.06 -0.03 0.49 -0.75 4.36 4.12 3ma4B1 GLN 188 HB2 -0.00 0.15 0.13 -0.04 2.15 2.38 3ma4B1 GLN 188 HB3 0.01 -0.04 -0.06 -0.04 2.02 1.89 3ma4B1 GLN 188 HG2 0.06 -0.08 0.05 -0.04 2.40 2.39 3ma4B1 GLN 188 HG3 0.06 0.01 0.06 -0.04 2.39 2.48 3ma4B1 GLN 188 HE21 0.43 -0.03 -0.09 -0.04 6.97 7.24 3ma4B1 GLN 188 HE22 0.18 0.14 -0.30 -0.04 7.69 7.66 3ma4B1 VAL 189 H -0.18 0.50 -0.34 -0.55 8.24 7.67 3ma4B1 VAL 189 HA -0.09 0.03 0.24 -0.75 4.13 3.56 3ma4B1 VAL 189 HB -0.16 0.03 0.15 -0.04 2.12 2.10 3ma4B1 VAL 189 HG13 -0.04 -0.03 -0.02 -0.04 0.97 0.84 3ma4B1 VAL 189 HG23 -0.45 0.05 -0.01 -0.04 0.95 0.50 3ma4B1 VAL 190 H -0.09 0.63 -0.03 -0.55 8.24 8.20 3ma4B1 VAL 190 HA 0.16 0.02 0.26 -0.75 4.13 3.82 3ma4B1 VAL 190 HB -0.04 0.07 0.11 -0.04 2.12 2.22 3ma4B1 VAL 190 HG13 0.19 -0.00 -0.11 -0.04 0.97 1.01 3ma4B1 VAL 190 HG23 -0.24 -0.01 -0.01 -0.04 0.95 0.65 3ma4B1 CYS 191 H 0.09 0.56 0.01 -0.55 8.50 8.62 3ma4B1 CYS 191 HA 0.26 0.00 0.37 -0.75 4.58 4.45 3ma4B1 CYS 191 HB2 0.25 0.21 0.14 -0.04 2.97 3.52 3ma4B1 CYS 191 HB3 0.54 -0.02 -0.06 -0.04 2.97 3.39 3ma4B1 LYS 192 H 0.07 0.41 -0.43 -0.55 8.42 7.92 3ma4B1 LYS 192 HA 0.08 0.01 0.42 -0.75 4.32 4.07 3ma4B1 LYS 192 HB2 -0.01 0.17 0.16 -0.04 1.87 2.15 3ma4B1 LYS 192 HB3 -0.02 -0.07 -0.09 -0.04 1.79 1.58 3ma4B1 LYS 192 HG2 -0.00 -0.09 -0.02 -0.04 1.46 1.31 3ma4B1 LYS 192 HG3 0.03 0.16 0.07 -0.04 1.46 1.68 3ma4B1 LYS 192 HD2 -0.01 0.18 0.02 -0.04 1.69 1.83 3ma4B1 LYS 192 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.54 3ma4B1 LYS 192 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 3ma4B1 LYS 192 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.96 3ma4B1 LYS 193 H -0.04 0.40 -0.08 -0.55 8.42 8.14 3ma4B1 LYS 193 HA -0.18 0.02 0.45 -0.75 4.32 3.85 3ma4B1 LYS 193 HB2 -0.22 -0.03 0.14 -0.04 1.87 1.72 3ma4B1 LYS 193 HB3 -0.37 0.10 0.20 -0.04 1.79 1.67 3ma4B1 LYS 193 HG2 -1.14 -0.02 -0.02 -0.04 1.46 0.24 3ma4B1 LYS 193 HG3 -1.09 0.06 -0.13 -0.04 1.46 0.25 3ma4B1 LYS 193 HD2 -0.21 -0.00 0.05 -0.04 1.69 1.49 3ma4B1 LYS 193 HD3 -0.18 -0.08 0.01 -0.04 1.68 1.39 3ma4B1 LYS 193 HE2 -0.10 -0.04 -0.02 -0.04 2.99 2.79 3ma4B1 LYS 193 HE3 -0.25 0.06 -0.00 -0.04 2.99 2.76 3ma4B1 TYR 194 H 0.08 0.27 -0.17 -0.55 8.29 7.92 3ma4B1 TYR 194 HA 0.02 0.19 0.63 -0.75 4.56 4.65 3ma4B1 TYR 194 HB2 0.02 0.02 0.02 -0.04 3.06 3.08 3ma4B1 TYR 194 HB3 -0.01 0.08 0.05 -0.04 2.98 3.06 3ma4B1 TYR 194 HD2 0.04 0.04 -0.00 -0.04 7.15 7.19 3ma4B1 TYR 194 HE2 0.07 -0.05 -0.00 -0.04 6.85 6.83 3ma4B1 ARG 195 H 0.14 0.25 0.06 -0.55 8.46 8.36 3ma4B1 ARG 195 HA 0.08 0.25 1.00 -0.75 4.34 4.92 3ma4B1 ARG 195 HB2 0.23 0.02 0.09 -0.04 1.90 2.20 3ma4B1 ARG 195 HB3 0.23 -0.07 0.07 -0.04 1.80 1.99 3ma4B1 ARG 195 HG2 -0.04 -0.00 -0.54 -0.04 1.67 1.04 3ma4B1 ARG 195 HG3 -0.45 -0.08 -0.13 -0.04 1.67 0.97 3ma4B1 ARG 195 HD2 -0.26 -0.12 0.01 -0.04 3.22 2.82 3ma4B1 ARG 195 HD3 -0.10 0.15 0.08 -0.04 3.22 3.31 3ma4B1 GLY 196 H 0.10 0.22 0.07 -0.55 8.43 8.28 3ma4B1 GLY 196 HA2 0.06 0.09 0.35 -0.51 4.01 4.00 3ma4B1 GLY 196 HA3 0.08 0.01 0.32 -0.51 4.01 3.91 3ma4B1 PHE 197 H 0.28 0.31 -0.26 -0.55 8.34 8.12 3ma4B1 PHE 197 HA 0.04 0.13 0.75 -0.75 4.62 4.78 3ma4B1 PHE 197 HB2 0.19 0.10 -0.16 -0.04 3.15 3.24 3ma4B1 PHE 197 HB3 0.15 -0.05 -0.08 -0.04 3.06 3.04 3ma4B1 PHE 197 HD2 0.04 0.00 -0.17 -0.04 7.28 7.10 3ma4B1 PHE 197 HE2 -0.07 -0.05 -0.13 -0.04 7.38 7.10 3ma4B1 PHE 197 HZ -0.10 -0.08 -0.11 -0.04 7.32 7.00 3ma4B1 THR 198 H -0.49 0.27 0.11 -0.55 8.28 7.63 3ma4B1 THR 198 HA -0.17 0.19 0.83 -0.75 4.39 4.49 3ma4B1 THR 198 HB -0.10 0.01 0.05 -0.04 4.32 4.24 3ma4B1 THR 198 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.92 3ma4B1 ILE 199 H -0.16 0.11 0.04 -0.55 8.25 7.70 3ma4B1 ILE 199 HA -0.46 0.07 0.51 -0.75 4.18 3.55 3ma4B1 ILE 199 HB -0.10 -0.01 -0.00 -0.04 1.89 1.74 3ma4B1 ILE 199 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.45 3ma4B1 ILE 199 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.14 3ma4B1 ILE 199 HG23 -0.22 0.03 -0.13 -0.04 0.93 0.57 3ma4B1 ILE 199 HD13 0.01 0.00 -0.02 -0.04 0.88 0.84 3ma4B1 PRO 200 HA -0.22 0.09 0.12 -0.51 4.44 3.91 3ma4B1 PRO 200 HB2 -0.75 -0.10 0.12 -0.04 2.28 1.51 3ma4B1 PRO 200 HB3 -0.21 0.03 0.11 -0.04 2.02 1.91 3ma4B1 PRO 200 HG2 -0.62 0.03 0.10 -0.04 2.03 1.49 3ma4B1 PRO 200 HG3 -0.35 0.13 0.10 -0.04 2.03 1.87 3ma4B1 PRO 200 HD2 -1.20 0.05 0.20 -0.04 3.68 2.68 3ma4B1 PRO 200 HD3 -0.53 0.18 0.27 -0.04 3.65 3.53 3ma4B1 GLU 201 H -0.13 0.16 0.15 -0.55 8.60 8.24 3ma4B1 GLU 201 HA -0.47 0.14 0.47 -0.75 4.29 3.67 3ma4B1 GLU 201 HB2 -0.09 -0.05 0.09 -0.04 2.09 2.00 3ma4B1 GLU 201 HB3 -0.12 0.03 -0.00 -0.04 1.99 1.86 3ma4B1 GLU 201 HG2 -0.15 0.01 0.06 -0.04 2.34 2.22 3ma4B1 GLU 201 HG3 -0.12 0.01 0.02 -0.04 2.34 2.21 3ma4B1 ALA 202 H 0.02 0.01 -0.34 -0.55 8.40 7.55 3ma4B1 ALA 202 HA 0.10 0.10 0.32 -0.75 4.34 4.10 3ma4B1 ALA 202 HB3 0.20 0.01 0.02 -0.04 1.41 1.60 3ma4B1 PHE 203 H 0.37 0.45 -0.45 -0.55 8.34 8.17 3ma4B1 PHE 203 HA 0.06 0.05 0.44 -0.75 4.62 4.42 3ma4B1 PHE 203 HB2 0.07 0.16 0.12 -0.04 3.15 3.46 3ma4B1 PHE 203 HB3 0.03 -0.13 0.08 -0.04 3.06 2.99 3ma4B1 PHE 203 HD2 0.04 -0.11 -0.18 -0.04 7.28 6.99 3ma4B1 PHE 203 HE2 0.04 0.04 0.03 -0.04 7.38 7.45 3ma4B1 PHE 203 HZ 0.04 0.02 -0.00 -0.04 7.32 7.34 3ma4B1 ARG 204 H 0.14 0.41 0.26 -0.55 8.46 8.72 3ma4B1 ARG 204 HA 0.18 0.12 0.12 -0.75 4.34 4.01 3ma4B1 ARG 204 HB2 0.05 -0.02 0.06 -0.04 1.90 1.95 3ma4B1 ARG 204 HB3 0.06 0.01 0.02 -0.04 1.80 1.84 3ma4B1 ARG 204 HG2 0.10 0.16 -0.01 -0.04 1.67 1.88 3ma4B1 ARG 204 HG3 0.05 -0.01 0.09 -0.04 1.67 1.75 3ma4B1 ARG 204 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 3ma4B1 ARG 204 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 3ma4B1 GLY 205 H 0.06 0.12 -0.02 -0.55 8.43 8.03 3ma4B1 GLY 205 HA2 0.02 0.20 0.44 -0.51 4.01 4.17 3ma4B1 GLY 205 HA3 0.02 0.09 0.25 -0.51 4.01 3.85 3ma4B1 VAL 206 H 0.10 0.11 -0.17 -0.55 8.24 7.73 3ma4B1 VAL 206 HA 0.13 0.03 0.27 -0.75 4.13 3.81 3ma4B1 VAL 206 HB 0.06 0.11 0.05 -0.04 2.12 2.30 3ma4B1 VAL 206 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.84 3ma4B1 VAL 206 HG23 0.11 -0.01 0.00 -0.04 0.95 1.01 3ma4B1 HIS 207 H 0.15 0.42 -0.29 -0.55 8.41 8.15 3ma4B1 HIS 207 HA 0.09 0.03 0.56 -0.75 4.63 4.56 3ma4B1 HIS 207 HB2 0.06 0.10 0.08 -0.04 3.26 3.46 3ma4B1 HIS 207 HB3 0.05 -0.03 -0.01 -0.04 3.20 3.16 3ma4B1 HIS 207 HD2 0.09 0.24 -0.13 -0.04 6.97 7.13 3ma4B1 HIS 207 HE1 -0.05 -0.01 -0.13 -0.04 7.75 7.52 3ma4B1 ARG 208 H 0.14 0.66 -0.01 -0.55 8.46 8.70 3ma4B1 ARG 208 HA 0.06 -0.03 0.49 -0.75 4.34 4.11 3ma4B1 ARG 208 HB2 0.06 0.26 0.33 -0.04 1.90 2.52 3ma4B1 ARG 208 HB3 0.03 0.09 0.07 -0.04 1.80 1.95 3ma4B1 ARG 208 HG2 0.00 -0.01 0.06 -0.04 1.67 1.68 3ma4B1 ARG 208 HG3 0.04 -0.09 0.08 -0.04 1.67 1.65 3ma4B1 ARG 208 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.11 3ma4B1 ARG 208 HD3 0.04 0.01 -0.05 -0.04 3.22 3.17 3ma4B1 TYR 209 H 0.17 0.52 -0.23 -0.55 8.29 8.20 3ma4B1 TYR 209 HA -0.06 0.25 0.37 -0.75 4.56 4.36 3ma4B1 TYR 209 HB2 -0.01 0.11 0.02 -0.04 3.06 3.14 3ma4B1 TYR 209 HB3 -0.01 0.02 0.14 -0.04 2.98 3.08 3ma4B1 TYR 209 HD2 0.02 0.14 0.04 -0.04 7.15 7.31 3ma4B1 TYR 209 HE2 0.04 -0.12 -0.00 -0.04 6.85 6.73 3ma4B1 LEU 210 H 0.07 0.63 -0.02 -0.55 8.37 8.51 3ma4B1 LEU 210 HA -0.30 -0.06 0.49 -0.75 4.35 3.73 3ma4B1 LEU 210 HB2 0.11 0.14 0.20 -0.04 1.64 2.05 3ma4B1 LEU 210 HB3 0.23 -0.07 0.06 -0.04 1.64 1.82 3ma4B1 LEU 210 HG 0.02 0.15 0.13 -0.04 1.64 1.90 3ma4B1 LEU 210 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.82 3ma4B1 LEU 210 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 3ma4B1 SER 211 H 0.09 0.61 -0.29 -0.55 8.46 8.32 3ma4B1 SER 211 HA 0.16 -0.06 0.22 -0.75 4.49 4.06 3ma4B1 SER 211 HB2 0.09 -0.02 0.10 -0.04 3.95 4.08 3ma4B1 SER 211 HB3 0.05 0.27 0.24 -0.04 3.93 4.45 3ma4B1 ASN 212 H -0.01 0.52 -0.15 -0.55 8.53 8.34 3ma4B1 ASN 212 HA 0.01 0.02 0.29 -0.75 4.76 4.32 3ma4B1 ASN 212 HB2 -0.17 0.20 0.17 -0.04 2.88 3.03 3ma4B1 ASN 212 HB3 -0.29 -0.11 -0.01 -0.04 2.79 2.34 3ma4B1 ASN 212 HD21 -0.11 -0.08 0.04 -0.04 7.03 6.83 3ma4B1 ASN 212 HD22 -0.14 0.20 0.03 -0.04 7.74 7.79 3ma4B1 ALA 213 H -0.07 0.49 -0.18 -0.55 8.40 8.09 3ma4B1 ALA 213 HA 0.06 0.00 0.55 -0.75 4.34 4.20 3ma4B1 ALA 213 HB3 -0.58 -0.01 0.05 -0.04 1.41 0.82 3ma4B1 TYR 214 H -0.11 0.66 0.03 -0.55 8.29 8.31 3ma4B1 TYR 214 HA 0.02 -0.01 0.55 -0.75 4.56 4.37 3ma4B1 TYR 214 HB2 0.04 0.13 0.07 -0.04 3.06 3.26 3ma4B1 TYR 214 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.91 3ma4B1 TYR 214 HD2 -0.09 0.03 -0.04 -0.04 7.15 7.02 3ma4B1 TYR 214 HE2 -0.17 -0.02 -0.04 -0.04 6.85 6.57 3ma4B1 ALA 215 H 0.09 0.28 -0.62 -0.55 8.40 7.61 3ma4B1 ALA 215 HA 0.04 0.05 0.47 -0.75 4.34 4.14 3ma4B1 ALA 215 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 3ma4B1 ARG 216 H 0.02 0.46 -0.46 -0.55 8.46 7.93 3ma4B1 ARG 216 HA -0.05 0.16 0.94 -0.75 4.34 4.63 3ma4B1 ARG 216 HB2 -0.05 0.23 0.25 -0.04 1.90 2.29 3ma4B1 ARG 216 HB3 -0.17 -0.26 0.05 -0.04 1.80 1.38 3ma4B1 ARG 216 HG2 0.14 0.23 -0.01 -0.04 1.67 1.99 3ma4B1 ARG 216 HG3 -0.06 -0.08 0.03 -0.04 1.67 1.52 3ma4B1 ARG 216 HD2 0.00 0.06 0.10 -0.04 3.22 3.34 3ma4B1 ARG 216 HD3 0.09 0.04 0.01 -0.04 3.22 3.32 3ma4B1 GLU 217 H -0.17 0.25 0.12 -0.55 8.60 8.26 3ma4B1 GLU 217 HA -0.33 0.01 0.48 -0.75 4.29 3.70 3ma4B1 GLU 217 HB2 -0.29 0.02 0.08 -0.04 2.09 1.86 3ma4B1 GLU 217 HB3 -0.11 0.07 0.12 -0.04 1.99 2.02 3ma4B1 GLU 217 HG2 -0.21 -0.04 0.10 -0.04 2.34 2.15 3ma4B1 GLU 217 HG3 -0.94 0.04 -0.14 -0.04 2.34 1.25 3ma4B1 GLU 218 H -0.55 0.10 -0.34 -0.55 8.60 7.27 3ma4B1 GLU 218 HA -1.49 0.11 0.10 -0.75 4.29 2.26 3ma4B1 GLU 218 HB2 -0.35 -0.04 -0.01 -0.04 2.09 1.65 3ma4B1 GLU 218 HB3 -0.28 0.06 -0.01 -0.04 1.99 1.72 3ma4B1 GLU 218 HG2 -0.14 0.08 -0.08 -0.04 2.34 2.15 3ma4B1 GLU 218 HG3 -1.31 0.02 -0.10 -0.04 2.34 0.92 3ma4B1 PHE 219 H -0.22 0.16 -0.27 -0.55 8.34 7.46 3ma4B1 PHE 219 HA -0.30 0.11 0.61 -0.75 4.62 4.29 3ma4B1 PHE 219 HB2 -0.31 -0.07 -0.03 -0.04 3.15 2.70 3ma4B1 PHE 219 HB3 -0.31 0.25 0.08 -0.04 3.06 3.04 3ma4B1 PHE 219 HD2 -0.35 0.09 -0.34 -0.04 7.28 6.64 3ma4B1 PHE 219 HE2 -0.92 -0.02 -0.23 -0.04 7.38 6.17 3ma4B1 PHE 219 HZ -0.20 -0.03 -0.10 -0.04 7.32 6.95 3ma4B1 ALA 220 H -0.27 0.57 0.05 -0.55 8.40 8.20 3ma4B1 ALA 220 HA -0.50 0.02 0.15 -0.75 4.34 3.26 3ma4B1 ALA 220 HB3 -0.13 0.01 0.06 -0.04 1.41 1.30 3ma4B1 SER 221 H -0.40 0.39 -0.07 -0.55 8.46 7.83 3ma4B1 SER 221 HA -0.10 0.04 0.28 -0.75 4.49 3.96 3ma4B1 SER 221 HB2 -0.50 0.21 0.07 -0.04 3.95 3.69 3ma4B1 SER 221 HB3 0.17 -0.03 0.08 -0.04 3.93 4.10 3ma4B1 THR 222 H -0.36 0.29 -0.75 -0.55 8.28 6.90 3ma4B1 THR 222 HA -0.40 0.07 0.58 -0.75 4.39 3.89 3ma4B1 THR 222 HB -0.58 -0.14 0.08 -0.04 4.32 3.63 3ma4B1 THR 222 HG23 -0.88 -0.03 -0.19 -0.04 1.22 0.08 3ma4B1 CYS 223 H -0.28 0.35 -0.17 -0.55 8.50 7.86 3ma4B1 CYS 223 HA -0.15 -0.01 0.41 -0.75 4.58 4.07 3ma4B1 CYS 223 HB2 -0.26 0.06 0.08 -0.04 2.97 2.80 3ma4B1 CYS 223 HB3 -0.21 0.07 -0.06 -0.04 2.97 2.73 3ma4B1 PRO 224 HA 0.07 0.06 0.61 -0.51 4.44 4.67 3ma4B1 PRO 224 HB2 0.13 -0.04 -0.18 -0.04 2.28 2.15 3ma4B1 PRO 224 HB3 0.11 -0.03 -0.10 -0.04 2.02 1.96 3ma4B1 PRO 224 HG2 0.15 -0.16 -0.05 -0.04 2.03 1.92 3ma4B1 PRO 224 HG3 0.12 0.24 -0.17 -0.04 2.03 2.17 3ma4B1 PRO 224 HD2 0.11 0.00 0.17 -0.04 3.68 3.92 3ma4B1 PRO 224 HD3 0.08 0.25 0.17 -0.04 3.65 4.11 3ma4B1 ASP 225 H 0.06 0.09 0.14 -0.55 8.40 8.14 3ma4B1 ASP 225 HA 0.04 0.18 0.54 -0.75 4.63 4.63 3ma4B1 ASP 225 HB2 0.04 -0.10 0.16 -0.04 2.71 2.77 3ma4B1 ASP 225 HB3 0.03 -0.07 0.13 -0.04 2.70 2.76 3ma4B1 ASP 226 H 0.04 0.23 0.16 -0.55 8.40 8.28 3ma4B1 ASP 226 HA 0.05 0.12 0.47 -0.75 4.63 4.53 3ma4B1 ASP 226 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 3ma4B1 ASP 226 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 3ma4B1 GLU 227 H 0.04 0.08 -0.29 -0.55 8.60 7.88 3ma4B1 GLU 227 HA 0.04 0.15 0.39 -0.75 4.29 4.12 3ma4B1 GLU 227 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 3ma4B1 GLU 227 HB3 0.04 -0.02 -0.08 -0.04 1.99 1.90 3ma4B1 GLU 227 HG2 0.04 -0.01 0.03 -0.04 2.34 2.36 3ma4B1 GLU 227 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3ma4B1 GLU 228 H 0.07 0.16 -0.23 -0.55 8.60 8.06 3ma4B1 GLU 228 HA 0.08 0.02 0.48 -0.75 4.29 4.11 3ma4B1 GLU 228 HB2 0.09 0.23 0.10 -0.04 2.09 2.47 3ma4B1 GLU 228 HB3 0.09 -0.06 0.06 -0.04 1.99 2.04 3ma4B1 GLU 228 HG2 0.06 -0.05 0.07 -0.04 2.34 2.38 3ma4B1 GLU 228 HG3 0.06 0.17 0.08 -0.04 2.34 2.61 3ma4B1 ILE 229 H 0.11 0.34 -0.32 -0.55 8.25 7.83 3ma4B1 ILE 229 HA 0.22 0.01 0.43 -0.75 4.18 4.09 3ma4B1 ILE 229 HB 0.09 0.13 0.11 -0.04 1.89 2.17 3ma4B1 ILE 229 HG12 0.18 -0.09 -0.04 -0.04 1.49 1.51 3ma4B1 ILE 229 HG13 0.14 0.07 -0.11 -0.04 1.21 1.27 3ma4B1 ILE 229 HG23 0.12 -0.00 -0.04 -0.04 0.93 0.97 3ma4B1 ILE 229 HD13 0.16 0.01 -0.10 -0.04 0.88 0.91 3ma4B1 GLU 230 H 0.12 0.38 -0.15 -0.55 8.60 8.40 3ma4B1 GLU 230 HA 0.31 0.06 0.31 -0.75 4.29 4.22 3ma4B1 GLU 230 HB2 0.09 0.01 0.13 -0.04 2.09 2.27 3ma4B1 GLU 230 HB3 0.07 0.03 0.06 -0.04 1.99 2.11 3ma4B1 GLU 230 HG2 0.02 0.01 -0.04 -0.04 2.34 2.28 3ma4B1 GLU 230 HG3 0.05 0.47 0.20 -0.04 2.34 3.02 3ma4B1 LEU 231 H 0.13 0.68 -0.10 -0.55 8.37 8.53 3ma4B1 LEU 231 HA 0.13 0.06 0.48 -0.75 4.35 4.26 3ma4B1 LEU 231 HB2 0.09 0.02 0.17 -0.04 1.64 1.87 3ma4B1 LEU 231 HB3 0.07 -0.02 0.01 -0.04 1.64 1.65 3ma4B1 LEU 231 HG 0.07 0.06 0.05 -0.04 1.64 1.78 3ma4B1 LEU 231 HD13 0.05 -0.04 -0.05 -0.04 0.93 0.85 3ma4B1 LEU 231 HD23 0.06 0.00 0.03 -0.04 0.89 0.95 3ma4B1 ALA 232 H 0.16 0.34 -0.33 -0.55 8.40 8.02 3ma4B1 ALA 232 HA 0.02 0.02 0.40 -0.75 4.34 4.03 3ma4B1 ALA 232 HB3 0.13 0.02 0.18 -0.04 1.41 1.69 3ma4B1 TYR 233 H 0.29 0.33 -0.35 -0.55 8.29 8.02 3ma4B1 TYR 233 HA -0.01 0.08 0.72 -0.75 4.56 4.60 3ma4B1 TYR 233 HB2 0.17 0.13 0.09 -0.04 3.06 3.41 3ma4B1 TYR 233 HB3 -0.03 -0.00 0.03 -0.04 2.98 2.94 3ma4B1 TYR 233 HD2 0.06 0.10 -0.01 -0.04 7.15 7.26 3ma4B1 TYR 233 HE2 0.09 -0.04 -0.04 -0.04 6.85 6.82 3ma4B1 GLU 234 H 0.12 0.26 -0.12 -0.55 8.60 8.31 3ma4B1 GLU 234 HA -0.30 0.07 0.30 -0.75 4.29 3.60 3ma4B1 GLU 234 HB2 0.18 0.04 0.18 -0.04 2.09 2.45 3ma4B1 GLU 234 HB3 0.05 -0.02 0.08 -0.04 1.99 2.06 3ma4B1 GLU 234 HG2 0.06 0.06 -0.04 -0.04 2.34 2.39 3ma4B1 GLU 234 HG3 0.28 -0.00 0.04 -0.04 2.34 2.61 3ma4B1 GLN 235 H -0.06 0.07 -0.38 -0.55 8.47 7.55 3ma4B1 GLN 235 HA -0.05 0.06 0.22 -0.75 4.36 3.83 3ma4B1 GLN 235 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.10 3ma4B1 GLN 235 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 3ma4B1 GLN 235 HG2 -0.05 0.03 -0.02 -0.04 2.40 2.32 3ma4B1 GLN 235 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.35 3ma4B1 GLN 235 HE21 -0.03 -0.04 -0.00 -0.04 6.97 6.86 3ma4B1 GLN 235 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.61 3ma4B1 VAL 236 H -0.12 0.04 -0.14 -0.55 8.24 7.48 3ma4B1 VAL 236 HA -0.09 0.09 0.28 -0.75 4.13 3.64 3ma4B1 VAL 236 HB -0.10 0.03 0.05 -0.04 2.12 2.06 3ma4B1 VAL 236 HG13 -0.11 -0.03 0.00 -0.04 0.97 0.79 3ma4B1 VAL 236 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 3ma4B1 ALA 237 H -0.22 0.48 -0.07 -0.55 8.40 8.04 3ma4B1 ALA 237 HA -0.21 0.22 0.48 -0.75 4.34 4.07 3ma4B1 ALA 237 HB3 -0.66 -0.06 0.06 -0.04 1.41 0.71 3ma4B1 LYS 238 H -0.15 0.19 0.28 -0.55 8.42 8.18 3ma4B1 LYS 238 HA -0.08 0.09 0.49 -0.75 4.32 4.07 3ma4B1 LYS 238 HB2 -0.10 0.22 0.01 -0.04 1.87 1.96 3ma4B1 LYS 238 HB3 -0.06 -0.19 0.16 -0.04 1.79 1.66 3ma4B1 LYS 238 HG2 -0.08 0.20 0.01 -0.04 1.46 1.55 3ma4B1 LYS 238 HG3 -0.06 -0.19 0.04 -0.04 1.46 1.21 3ma4B1 LYS 238 HD2 -0.07 0.13 0.00 -0.04 1.69 1.71 3ma4B1 LYS 238 HD3 -0.06 0.03 0.03 -0.04 1.68 1.63 3ma4B1 LYS 238 HE2 -0.04 -0.09 0.07 -0.04 2.99 2.89 3ma4B1 LYS 238 HE3 -0.04 -0.06 0.12 -0.04 2.99 2.97 3ma4B1 ALA 239 H -0.04 0.20 0.18 -0.55 8.40 8.20 3ma4B1 ALA 239 HA -0.02 0.23 0.97 -0.75 4.34 4.77 3ma4B1 ALA 239 HB3 0.00 0.01 -0.05 -0.04 1.41 1.34 3ma4B1 LEU 240 H -0.02 0.20 0.08 -0.55 8.37 8.09 3ma4B1 LEU 240 HA -0.02 -0.03 0.51 -0.75 4.35 4.06 3ma4B1 LEU 240 HB2 0.00 0.05 0.17 -0.04 1.64 1.83 3ma4B1 LEU 240 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 3ma4B1 LEU 240 HG -0.01 -0.08 -0.02 -0.04 1.64 1.49 3ma4B1 LEU 240 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 3ma4B1 LEU 240 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 3ma4B1 LYS 241 H -0.01 0.09 0.17 -0.55 8.42 8.12 3ma4B1 LYS 241 HA 0.00 0.07 0.32 -0.75 4.32 3.96 3ma4B1 LYS 241 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.82 3ma4B1 LYS 241 HB3 0.00 0.16 -0.11 -0.04 1.79 1.80 3ma4B1 LYS 241 HG2 -0.01 0.42 -0.43 -0.04 1.46 1.40 3ma4B1 LYS 241 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 3ma4B1 LYS 241 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3ma4B1 LYS 241 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.57 3ma4B1 LYS 241 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.86 3ma4B1 LYS 241 HE3 0.00 -0.01 -0.14 -0.04 2.99 2.79