============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 4 1.040 58.030 2.227 87.964 -99.200 -91.000 TRP6 4 1.020 58.178 4.566 88.249 -99.200 -91.000 HIS 5 0.900 65.052 -1.899 86.295 -99.200 -91.000 PHE 24 1.000 61.365 18.042 88.824 -99.200 -91.000 TYR 26 0.840 65.056 10.246 96.334 -99.200 -91.000 HIS 41 0.900 54.078 14.390 92.096 -99.200 -91.000 HIS 49 0.900 45.987 29.461 89.643 -99.200 -91.000 PHE 61 1.000 45.832 12.315 85.148 -99.200 -91.000 TRP 71 1.040 46.374 7.032 80.716 -99.200 -91.000 TRP6 71 1.020 47.276 7.902 82.733 -99.200 -91.000 HIS 73 0.900 49.377 -1.175 75.322 -99.200 -91.000 TYR 83 0.840 64.331 5.414 74.346 -99.200 -91.000 TYR 89 0.840 64.171 16.527 74.462 -99.200 -91.000 PHE 92 1.000 62.735 4.010 77.540 -99.200 -91.000 TYR 98 0.840 62.976 17.290 82.734 -99.200 -91.000 PHE 102 1.000 53.867 11.590 78.665 -99.200 -91.000 HIS 103 0.900 54.540 17.104 81.259 -99.200 -91.000 HIS 108 0.900 41.592 15.188 74.652 -99.200 -91.000 HIS 112 0.900 37.123 11.944 75.108 -99.200 -91.000 TRP 113 1.040 36.666 8.623 82.507 -99.200 -91.000 TRP6 113 1.020 36.639 9.271 84.772 -99.200 -91.000 TYR 115 0.840 32.532 17.314 76.610 -99.200 -91.000 PHE 122 1.000 38.282 18.452 87.993 -99.200 -91.000 TYR 124 0.840 33.347 23.185 78.717 -99.200 -91.000 TYR 125 0.840 40.828 24.803 86.557 -99.200 -91.000 PHE 134 1.000 50.761 21.106 80.399 -99.200 -91.000 HIS 139 0.900 35.287 20.912 72.893 -99.200 -91.000 PHE 149 1.000 57.447 13.326 69.220 -99.200 -91.000 HIS 152 0.900 60.093 21.052 69.170 -99.200 -91.000 HIS 172 0.900 57.000 23.675 66.240 -99.200 -91.000 HIS 183 0.900 36.004 21.119 64.898 -99.200 -91.000 HIS 221 0.900 46.585 4.696 50.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mc4B1 ASP 9 HA -0.02 -0.02 0.22 -0.75 4.63 4.05 3mc4B1 ASP 9 HB2 0.03 0.09 0.10 -0.04 2.71 2.89 3mc4B1 ASP 9 HB3 0.14 -0.01 0.16 -0.04 2.70 2.95 3mc4B1 PRO 10 HA -0.08 0.09 0.39 -0.51 4.44 4.32 3mc4B1 PRO 10 HB2 -0.21 0.03 0.03 -0.04 2.28 2.09 3mc4B1 PRO 10 HB3 -0.11 0.08 0.11 -0.04 2.02 2.06 3mc4B1 PRO 10 HG2 -0.12 -0.01 0.12 -0.04 2.03 1.98 3mc4B1 PRO 10 HG3 -0.08 0.10 0.10 -0.04 2.03 2.10 3mc4B1 PRO 10 HD2 -0.06 0.08 0.22 -0.04 3.68 3.88 3mc4B1 PRO 10 HD3 -0.06 0.24 0.15 -0.04 3.65 3.93 3mc4B1 ILE 11 H -0.20 0.16 -0.12 -0.55 8.25 7.54 3mc4B1 ILE 11 HA -0.79 0.08 0.37 -0.75 4.18 3.09 3mc4B1 ILE 11 HB -0.18 -0.02 0.08 -0.04 1.89 1.73 3mc4B1 ILE 11 HG12 -0.88 0.03 0.02 -0.04 1.49 0.62 3mc4B1 ILE 11 HG13 -0.36 -0.03 0.07 -0.04 1.21 0.85 3mc4B1 ILE 11 HG23 -0.24 0.00 -0.08 -0.04 0.93 0.57 3mc4B1 ILE 11 HD13 -0.15 0.01 0.05 -0.04 0.88 0.76 3mc4B1 TRP 12 H 0.11 0.13 -0.20 -0.55 7.97 7.46 3mc4B1 TRP 12 HA -0.13 0.01 0.38 -0.75 4.62 4.13 3mc4B1 TRP 12 HB2 -0.11 -0.11 0.12 -0.04 3.23 3.09 3mc4B1 TRP 12 HB3 -0.08 0.20 0.11 -0.04 3.23 3.41 3mc4B1 TRP 12 HD1 -0.05 0.07 -0.03 -0.04 7.22 7.17 3mc4B1 TRP 12 HE1 -0.06 0.19 -0.16 -0.04 10.20 10.12 3mc4B1 TRP 12 HE3 -0.11 -0.05 0.01 -0.04 7.59 7.40 3mc4B1 TRP 12 HZ2 -0.09 0.40 -0.23 -0.04 7.44 7.48 3mc4B1 TRP 12 HZ3 -0.11 0.01 -0.06 -0.04 7.13 6.93 3mc4B1 TRP 12 HH2 -0.12 0.22 -0.03 -0.04 7.19 7.21 3mc4B1 HIS 13 H 0.07 0.52 -0.17 -0.55 8.41 8.29 3mc4B1 HIS 13 HA -0.31 0.04 0.38 -0.75 4.63 3.99 3mc4B1 HIS 13 HB2 -0.09 0.09 0.07 -0.04 3.26 3.30 3mc4B1 HIS 13 HB3 -0.12 0.07 0.15 -0.04 3.20 3.25 3mc4B1 HIS 13 HD2 -0.11 0.02 0.01 -0.04 6.97 6.84 3mc4B1 HIS 13 HE1 -0.07 0.00 -0.03 -0.04 7.75 7.62 3mc4B1 SER 14 H -0.09 0.58 -0.08 -0.55 8.46 8.32 3mc4B1 SER 14 HA -0.06 0.03 0.34 -0.75 4.49 4.05 3mc4B1 SER 14 HB2 -0.06 0.03 0.14 -0.04 3.95 4.02 3mc4B1 SER 14 HB3 0.15 -0.07 0.07 -0.04 3.93 4.05 3mc4B1 ILE 15 H -0.11 0.61 -0.08 -0.55 8.25 8.12 3mc4B1 ILE 15 HA -0.03 -0.12 0.43 -0.75 4.18 3.70 3mc4B1 ILE 15 HB 0.05 0.11 0.14 -0.04 1.89 2.15 3mc4B1 ILE 15 HG12 0.07 -0.14 -0.22 -0.04 1.49 1.17 3mc4B1 ILE 15 HG13 0.07 0.02 -0.03 -0.04 1.21 1.23 3mc4B1 ILE 15 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 3mc4B1 ILE 15 HD13 0.09 0.01 -0.19 -0.04 0.88 0.75 3mc4B1 ARG 16 H -0.53 0.56 -0.27 -0.55 8.46 7.67 3mc4B1 ARG 16 HA -0.52 -0.00 0.25 -0.75 4.34 3.31 3mc4B1 ARG 16 HB2 -0.69 0.14 0.16 -0.04 1.90 1.47 3mc4B1 ARG 16 HB3 -0.55 -0.04 -0.02 -0.04 1.80 1.16 3mc4B1 ARG 16 HG2 -1.31 0.00 -0.08 -0.04 1.67 0.25 3mc4B1 ARG 16 HG3 -2.20 0.12 0.00 -0.04 1.67 -0.46 3mc4B1 ARG 16 HD2 -1.09 0.01 -0.08 -0.04 3.22 2.01 3mc4B1 ARG 16 HD3 -0.78 -0.03 -0.05 -0.04 3.22 2.31 3mc4B1 ALA 17 H -0.36 0.54 -0.03 -0.55 8.40 8.00 3mc4B1 ALA 17 HA -0.20 0.02 0.57 -0.75 4.34 3.98 3mc4B1 ALA 17 HB3 -0.19 0.01 0.11 -0.04 1.41 1.30 3mc4B1 GLU 18 H -0.12 0.61 -0.15 -0.55 8.60 8.40 3mc4B1 GLU 18 HA -0.02 0.04 0.48 -0.75 4.29 4.03 3mc4B1 GLU 18 HB2 -0.03 0.10 0.21 -0.04 2.09 2.33 3mc4B1 GLU 18 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 3mc4B1 GLU 18 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 3mc4B1 GLU 18 HG3 0.02 0.12 0.06 -0.04 2.34 2.50 3mc4B1 ALA 19 H -0.14 0.53 -0.11 -0.55 8.40 8.14 3mc4B1 ALA 19 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 3mc4B1 ALA 19 HB3 -0.19 0.03 0.05 -0.04 1.41 1.26 3mc4B1 GLU 20 H -0.17 0.58 -0.03 -0.55 8.60 8.43 3mc4B1 GLU 20 HA -0.09 0.01 0.54 -0.75 4.29 3.99 3mc4B1 GLU 20 HB2 -0.12 0.10 0.16 -0.04 2.09 2.19 3mc4B1 GLU 20 HB3 -0.06 -0.02 -0.09 -0.04 1.99 1.78 3mc4B1 GLU 20 HG2 -0.09 -0.04 0.04 -0.04 2.34 2.20 3mc4B1 GLU 20 HG3 -0.21 0.02 0.08 -0.04 2.34 2.19 3mc4B1 GLU 21 H -0.05 0.49 -0.19 -0.55 8.60 8.30 3mc4B1 GLU 21 HA -0.00 0.00 0.45 -0.75 4.29 3.99 3mc4B1 GLU 21 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.15 3mc4B1 GLU 21 HB3 -0.01 0.14 0.20 -0.04 1.99 2.28 3mc4B1 GLU 21 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.28 3mc4B1 GLU 21 HG3 0.01 0.01 -0.23 -0.04 2.34 2.09 3mc4B1 ALA 22 H 0.00 0.58 -0.10 -0.55 8.40 8.34 3mc4B1 ALA 22 HA 0.05 -0.00 0.37 -0.75 4.34 4.00 3mc4B1 ALA 22 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 3mc4B1 THR 23 H 0.04 0.55 -0.24 -0.55 8.28 8.08 3mc4B1 THR 23 HA 0.10 0.03 0.23 -0.75 4.39 3.99 3mc4B1 THR 23 HB 0.12 0.13 0.12 -0.04 4.32 4.64 3mc4B1 THR 23 HG23 0.24 -0.03 -0.09 -0.04 1.22 1.30 3mc4B1 ARG 24 H 0.04 0.55 -0.09 -0.55 8.46 8.42 3mc4B1 ARG 24 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 3mc4B1 ARG 24 HB2 0.02 0.13 0.19 -0.04 1.90 2.20 3mc4B1 ARG 24 HB3 0.02 -0.05 0.00 -0.04 1.80 1.73 3mc4B1 ARG 24 HG2 0.03 -0.05 0.04 -0.04 1.67 1.64 3mc4B1 ARG 24 HG3 0.02 0.16 0.04 -0.04 1.67 1.85 3mc4B1 ARG 24 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3mc4B1 ARG 24 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3mc4B1 ASN 25 H 0.03 0.57 -0.21 -0.55 8.53 8.37 3mc4B1 ASN 25 HA 0.02 -0.03 0.30 -0.75 4.76 4.30 3mc4B1 ASN 25 HB2 0.03 0.02 0.08 -0.04 2.88 2.97 3mc4B1 ASN 25 HB3 0.04 0.12 0.11 -0.04 2.79 3.01 3mc4B1 ASN 25 HD21 0.02 -0.05 -0.02 -0.04 7.03 6.95 3mc4B1 ASN 25 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 3mc4B1 ASP 26 H 0.05 0.33 -0.48 -0.55 8.40 7.76 3mc4B1 ASP 26 HA 0.04 0.11 0.78 -0.75 4.63 4.80 3mc4B1 ASP 26 HB2 0.05 0.02 -0.25 -0.04 2.71 2.49 3mc4B1 ASP 26 HB3 0.07 -0.05 0.15 -0.04 2.70 2.83 3mc4B1 PRO 27 HA 0.06 0.13 0.32 -0.51 4.44 4.43 3mc4B1 PRO 27 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 3mc4B1 PRO 27 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 3mc4B1 PRO 27 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 3mc4B1 PRO 27 HG3 0.03 0.22 0.11 -0.04 2.03 2.35 3mc4B1 PRO 27 HD2 0.03 0.00 0.16 -0.04 3.68 3.83 3mc4B1 PRO 27 HD3 0.03 0.33 -0.10 -0.04 3.65 3.87 3mc4B1 VAL 28 H 0.04 0.16 -0.23 -0.55 8.24 7.67 3mc4B1 VAL 28 HA 0.04 0.09 0.48 -0.75 4.13 3.99 3mc4B1 VAL 28 HB 0.03 0.01 0.10 -0.04 2.12 2.22 3mc4B1 VAL 28 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 3mc4B1 VAL 28 HG23 0.03 0.00 0.07 -0.04 0.95 1.01 3mc4B1 LEU 29 H 0.09 0.54 -0.17 -0.55 8.37 8.27 3mc4B1 LEU 29 HA 0.15 0.07 0.65 -0.75 4.35 4.47 3mc4B1 LEU 29 HB2 0.16 0.22 0.06 -0.04 1.64 2.03 3mc4B1 LEU 29 HB3 0.28 -0.08 0.13 -0.04 1.64 1.93 3mc4B1 LEU 29 HG 0.08 -0.02 0.00 -0.04 1.64 1.66 3mc4B1 LEU 29 HD13 0.11 0.01 -0.00 -0.04 0.93 1.01 3mc4B1 LEU 29 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 3mc4B1 GLY 30 H 0.10 0.51 -0.55 -0.55 8.43 7.94 3mc4B1 GLY 30 HA2 0.20 0.00 0.27 -0.51 4.01 3.97 3mc4B1 GLY 30 HA3 0.09 0.19 0.29 -0.51 4.01 4.07 3mc4B1 ALA 31 H 0.11 0.25 -0.17 -0.55 8.40 8.05 3mc4B1 ALA 31 HA 0.09 0.07 0.50 -0.75 4.34 4.25 3mc4B1 ALA 31 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 3mc4B1 PHE 32 H 0.28 0.15 -0.19 -0.55 8.34 8.03 3mc4B1 PHE 32 HA 0.10 0.05 0.40 -0.75 4.62 4.42 3mc4B1 PHE 32 HB2 0.09 -0.01 0.11 -0.04 3.15 3.30 3mc4B1 PHE 32 HB3 0.10 0.18 0.17 -0.04 3.06 3.46 3mc4B1 PHE 32 HD2 0.11 -0.00 -0.01 -0.04 7.28 7.34 3mc4B1 PHE 32 HE2 0.15 0.02 -0.03 -0.04 7.38 7.47 3mc4B1 PHE 32 HZ 0.05 0.12 -0.01 -0.04 7.32 7.44 3mc4B1 LEU 33 H 0.17 0.61 -0.12 -0.55 8.37 8.49 3mc4B1 LEU 33 HA -0.27 0.03 0.29 -0.75 4.35 3.65 3mc4B1 LEU 33 HB2 0.11 0.07 0.03 -0.04 1.64 1.82 3mc4B1 LEU 33 HB3 -0.05 -0.04 -0.02 -0.04 1.64 1.50 3mc4B1 LEU 33 HG 0.26 0.05 -0.03 -0.04 1.64 1.88 3mc4B1 LEU 33 HD13 0.14 0.01 -0.17 -0.04 0.93 0.87 3mc4B1 LEU 33 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.75 3mc4B1 TYR 34 H 0.25 0.67 -0.04 -0.55 8.29 8.62 3mc4B1 TYR 34 HA -0.05 -0.11 0.61 -0.75 4.56 4.26 3mc4B1 TYR 34 HB2 -0.00 0.26 0.20 -0.04 3.06 3.47 3mc4B1 TYR 34 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.89 3mc4B1 TYR 34 HD2 -0.01 0.06 0.01 -0.04 7.15 7.17 3mc4B1 TYR 34 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.77 3mc4B1 ALA 35 H 0.08 0.69 -0.13 -0.55 8.40 8.50 3mc4B1 ALA 35 HA -0.03 0.01 0.26 -0.75 4.34 3.82 3mc4B1 ALA 35 HB3 0.09 -0.00 0.08 -0.04 1.41 1.54 3mc4B1 THR 36 H -0.16 0.41 -0.26 -0.55 8.28 7.71 3mc4B1 THR 36 HA -0.25 0.00 0.41 -0.75 4.39 3.80 3mc4B1 THR 36 HB -0.10 0.00 0.05 -0.04 4.32 4.23 3mc4B1 THR 36 HG23 -0.15 -0.01 0.01 -0.04 1.22 1.03 3mc4B1 ILE 37 H -0.15 0.36 -0.17 -0.55 8.25 7.75 3mc4B1 ILE 37 HA 0.11 0.20 1.10 -0.75 4.18 4.83 3mc4B1 ILE 37 HB -0.17 0.11 0.17 -0.04 1.89 1.96 3mc4B1 ILE 37 HG12 0.02 0.08 -0.21 -0.04 1.49 1.33 3mc4B1 ILE 37 HG13 -0.15 -0.06 -0.34 -0.04 1.21 0.61 3mc4B1 ILE 37 HG23 -0.18 -0.01 -0.23 -0.04 0.93 0.48 3mc4B1 ILE 37 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.67 3mc4B1 LEU 38 H -0.25 0.34 0.26 -0.55 8.37 8.17 3mc4B1 LEU 38 HA -0.26 0.08 0.30 -0.75 4.35 3.72 3mc4B1 LEU 38 HB2 -0.93 -0.04 0.14 -0.04 1.64 0.77 3mc4B1 LEU 38 HB3 -0.57 0.02 0.07 -0.04 1.64 1.12 3mc4B1 LEU 38 HG -0.40 -0.04 -0.03 -0.04 1.64 1.13 3mc4B1 LEU 38 HD13 -0.89 -0.01 -0.16 -0.04 0.93 -0.17 3mc4B1 LEU 38 HD23 -0.35 0.01 0.02 -0.04 0.89 0.53 3mc4B1 ASN 39 H -0.06 0.58 -0.12 -0.55 8.53 8.38 3mc4B1 ASN 39 HA 0.03 0.07 0.43 -0.75 4.76 4.54 3mc4B1 ASN 39 HB2 0.00 0.24 -0.06 -0.04 2.88 3.02 3mc4B1 ASN 39 HB3 0.02 -0.06 0.01 -0.04 2.79 2.72 3mc4B1 ASN 39 HD21 0.10 -0.04 -0.09 -0.04 7.03 6.95 3mc4B1 ASN 39 HD22 0.06 0.01 -0.12 -0.04 7.74 7.65 3mc4B1 GLN 40 H 0.05 0.35 -0.58 -0.55 8.47 7.75 3mc4B1 GLN 40 HA 0.00 0.10 0.57 -0.75 4.36 4.28 3mc4B1 GLN 40 HB2 0.22 0.19 0.03 -0.04 2.15 2.55 3mc4B1 GLN 40 HB3 -0.04 -0.20 -0.04 -0.04 2.02 1.70 3mc4B1 GLN 40 HG2 -0.10 -0.02 -0.38 -0.04 2.40 1.86 3mc4B1 GLN 40 HG3 -0.06 0.13 -0.14 -0.04 2.39 2.28 3mc4B1 GLN 40 HE21 -0.25 -0.11 -0.05 -0.04 6.97 6.52 3mc4B1 GLN 40 HE22 -0.67 0.29 0.03 -0.04 7.69 7.30 3mc4B1 PRO 41 HA 0.11 0.15 0.47 -0.51 4.44 4.66 3mc4B1 PRO 41 HB2 -0.01 -0.01 0.04 -0.04 2.28 2.25 3mc4B1 PRO 41 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 3mc4B1 PRO 41 HG2 -0.07 -0.09 0.02 -0.04 2.03 1.86 3mc4B1 PRO 41 HG3 -0.02 0.05 0.06 -0.04 2.03 2.08 3mc4B1 PRO 41 HD2 -0.04 0.01 0.18 -0.04 3.68 3.80 3mc4B1 PRO 41 HD3 -0.00 0.25 0.24 -0.04 3.65 4.10 3mc4B1 SER 42 H -0.21 0.18 -0.16 -0.55 8.46 7.73 3mc4B1 SER 42 HA -0.84 0.22 0.53 -0.75 4.49 3.64 3mc4B1 SER 42 HB2 -0.48 -0.12 0.14 -0.04 3.95 3.45 3mc4B1 SER 42 HB3 -0.25 0.25 -0.14 -0.04 3.93 3.74 3mc4B1 LEU 43 H -1.49 0.21 0.15 -0.55 8.37 6.69 3mc4B1 LEU 43 HA -1.23 0.16 0.50 -0.75 4.35 3.02 3mc4B1 LEU 43 HB2 -0.50 0.01 0.12 -0.04 1.64 1.23 3mc4B1 LEU 43 HB3 -0.51 -0.01 0.14 -0.04 1.64 1.22 3mc4B1 LEU 43 HG -0.30 0.02 -0.21 -0.04 1.64 1.11 3mc4B1 LEU 43 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 3mc4B1 LEU 43 HD23 -0.15 0.00 -0.06 -0.04 0.89 0.64 3mc4B1 GLU 44 H -0.49 0.10 -0.10 -0.55 8.60 7.57 3mc4B1 GLU 44 HA -0.42 0.09 0.27 -0.75 4.29 3.47 3mc4B1 GLU 44 HB2 -0.22 -0.03 0.05 -0.04 2.09 1.85 3mc4B1 GLU 44 HB3 -0.10 0.08 -0.05 -0.04 1.99 1.88 3mc4B1 GLU 44 HG2 -0.15 0.09 0.00 -0.04 2.34 2.24 3mc4B1 GLU 44 HG3 -0.46 0.02 0.00 -0.04 2.34 1.86 3mc4B1 GLU 45 H -0.28 0.05 -0.32 -0.55 8.60 7.50 3mc4B1 GLU 45 HA -0.09 0.05 0.40 -0.75 4.29 3.90 3mc4B1 GLU 45 HB2 -0.16 -0.05 0.08 -0.04 2.09 1.92 3mc4B1 GLU 45 HB3 -0.07 0.08 0.00 -0.04 1.99 1.96 3mc4B1 GLU 45 HG2 -0.10 -0.08 -0.04 -0.04 2.34 2.08 3mc4B1 GLU 45 HG3 -0.07 0.05 0.01 -0.04 2.34 2.29 3mc4B1 ALA 46 H -0.29 0.37 -0.18 -0.55 8.40 7.76 3mc4B1 ALA 46 HA -0.02 0.15 0.59 -0.75 4.34 4.30 3mc4B1 ALA 46 HB3 -0.03 0.02 0.17 -0.04 1.41 1.54 3mc4B1 VAL 47 H -0.12 0.52 -0.11 -0.55 8.24 7.99 3mc4B1 VAL 47 HA 0.13 0.10 0.43 -0.75 4.13 4.03 3mc4B1 VAL 47 HB -0.06 0.08 0.16 -0.04 2.12 2.26 3mc4B1 VAL 47 HG13 0.24 -0.01 -0.17 -0.04 0.97 1.00 3mc4B1 VAL 47 HG23 0.05 0.02 0.00 -0.04 0.95 0.99 3mc4B1 MET 48 H -0.10 0.56 0.01 -0.55 8.47 8.38 3mc4B1 MET 48 HA -0.61 0.03 0.42 -0.75 4.52 3.60 3mc4B1 MET 48 HB2 -0.14 0.06 0.11 -0.04 2.15 2.14 3mc4B1 MET 48 HB3 -0.29 -0.07 -0.02 -0.04 2.03 1.61 3mc4B1 MET 48 HG2 -1.64 -0.02 -0.01 -0.04 2.63 0.92 3mc4B1 MET 48 HG3 -0.09 0.18 0.05 -0.04 2.56 2.67 3mc4B1 MET 48 HE3 -0.02 -0.02 -0.20 -0.04 2.10 1.82 3mc4B1 HIS 49 H 0.07 0.59 -0.22 -0.55 8.41 8.30 3mc4B1 HIS 49 HA 0.03 -0.07 0.47 -0.75 4.63 4.30 3mc4B1 HIS 49 HB2 -0.01 -0.03 0.12 -0.04 3.26 3.31 3mc4B1 HIS 49 HB3 -0.02 0.16 0.22 -0.04 3.20 3.52 3mc4B1 HIS 49 HD2 0.03 -0.07 -0.02 -0.04 6.97 6.86 3mc4B1 HIS 49 HE1 0.03 -0.05 -0.24 -0.04 7.75 7.45 3mc4B1 ARG 50 H 0.12 0.64 -0.03 -0.55 8.46 8.64 3mc4B1 ARG 50 HA 0.03 -0.01 0.50 -0.75 4.34 4.10 3mc4B1 ARG 50 HB2 0.07 -0.00 0.17 -0.04 1.90 2.10 3mc4B1 ARG 50 HB3 0.06 0.08 0.19 -0.04 1.80 2.08 3mc4B1 ARG 50 HG2 0.02 0.26 0.12 -0.04 1.67 2.02 3mc4B1 ARG 50 HG3 -0.11 -0.10 -0.06 -0.04 1.67 1.36 3mc4B1 ARG 50 HD2 0.12 -0.11 0.09 -0.04 3.22 3.28 3mc4B1 ARG 50 HD3 0.03 -0.07 0.08 -0.04 3.22 3.21 3mc4B1 ILE 51 H 0.05 0.54 -0.15 -0.55 8.25 8.14 3mc4B1 ILE 51 HA 0.06 0.05 0.36 -0.75 4.18 3.89 3mc4B1 ILE 51 HB 0.27 0.06 0.11 -0.04 1.89 2.28 3mc4B1 ILE 51 HG12 0.18 -0.04 0.04 -0.04 1.49 1.63 3mc4B1 ILE 51 HG13 0.11 0.05 0.04 -0.04 1.21 1.38 3mc4B1 ILE 51 HG23 0.34 -0.02 -0.14 -0.04 0.93 1.08 3mc4B1 ILE 51 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.97 3mc4B1 ALA 52 H 0.09 0.66 -0.08 -0.55 8.40 8.53 3mc4B1 ALA 52 HA 0.14 -0.02 0.46 -0.75 4.34 4.17 3mc4B1 ALA 52 HB3 0.06 0.04 0.11 -0.04 1.41 1.58 3mc4B1 GLU 53 H -0.09 0.56 -0.21 -0.55 8.60 8.32 3mc4B1 GLU 53 HA -0.02 -0.11 0.38 -0.75 4.29 3.79 3mc4B1 GLU 53 HB2 -0.05 0.17 0.18 -0.04 2.09 2.35 3mc4B1 GLU 53 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.92 3mc4B1 GLU 53 HG2 -0.44 0.04 0.04 -0.04 2.34 1.94 3mc4B1 GLU 53 HG3 -0.15 -0.03 -0.02 -0.04 2.34 2.11 3mc4B1 ARG 54 H 0.06 0.49 -0.10 -0.55 8.46 8.36 3mc4B1 ARG 54 HA 0.09 0.03 0.54 -0.75 4.34 4.25 3mc4B1 ARG 54 HB2 0.22 0.04 0.12 -0.04 1.90 2.25 3mc4B1 ARG 54 HB3 0.31 -0.04 -0.01 -0.04 1.80 2.02 3mc4B1 ARG 54 HG2 0.13 -0.06 0.03 -0.04 1.67 1.73 3mc4B1 ARG 54 HG3 0.01 0.20 0.05 -0.04 1.67 1.89 3mc4B1 ARG 54 HD2 -0.04 0.07 -0.06 -0.04 3.22 3.14 3mc4B1 ARG 54 HD3 0.08 -0.06 -0.09 -0.04 3.22 3.11 3mc4B1 LEU 55 H 0.09 0.45 -0.14 -0.55 8.37 8.22 3mc4B1 LEU 55 HA -0.07 0.13 0.68 -0.75 4.35 4.34 3mc4B1 LEU 55 HB2 0.10 0.03 0.06 -0.04 1.64 1.78 3mc4B1 LEU 55 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 3mc4B1 LEU 55 HG 0.13 0.09 -0.02 -0.04 1.64 1.80 3mc4B1 LEU 55 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.94 3mc4B1 LEU 55 HD23 -0.45 -0.01 -0.19 -0.04 0.89 0.20 3mc4B1 GLY 56 H 0.06 0.25 -0.27 -0.55 8.43 7.93 3mc4B1 GLY 56 HA2 0.11 0.04 0.31 -0.51 4.01 3.95 3mc4B1 GLY 56 HA3 0.07 -0.14 0.34 -0.51 4.01 3.76 3mc4B1 HIS 57 H 0.13 0.31 0.16 -0.55 8.41 8.46 3mc4B1 HIS 57 HA 0.03 0.16 0.51 -0.75 4.63 4.57 3mc4B1 HIS 57 HB2 0.04 0.35 -0.25 -0.04 3.26 3.37 3mc4B1 HIS 57 HB3 0.11 -0.15 0.00 -0.04 3.20 3.12 3mc4B1 HIS 57 HD2 0.01 0.11 0.06 -0.04 6.97 7.11 3mc4B1 HIS 57 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 3mc4B1 PRO 58 HA -0.03 0.03 0.43 -0.51 4.44 4.35 3mc4B1 PRO 58 HB2 -0.08 0.03 0.02 -0.04 2.28 2.21 3mc4B1 PRO 58 HB3 -0.05 0.03 0.09 -0.04 2.02 2.04 3mc4B1 PRO 58 HG2 -0.23 0.07 0.07 -0.04 2.03 1.89 3mc4B1 PRO 58 HG3 -0.13 0.02 0.07 -0.04 2.03 1.94 3mc4B1 PRO 58 HD2 -1.25 0.15 0.20 -0.04 3.68 2.74 3mc4B1 PRO 58 HD3 -0.30 0.14 0.09 -0.04 3.65 3.54 3mc4B1 ASP 59 H 0.63 0.06 -0.46 -0.55 8.40 8.08 3mc4B1 ASP 59 HA 0.04 0.10 0.47 -0.75 4.63 4.48 3mc4B1 ASP 59 HB2 0.16 0.02 0.02 -0.04 2.71 2.87 3mc4B1 ASP 59 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.64 3mc4B1 VAL 60 H 0.09 0.23 -0.15 -0.55 8.24 7.86 3mc4B1 VAL 60 HA -0.14 0.06 0.68 -0.75 4.13 3.98 3mc4B1 VAL 60 HB -0.22 0.04 0.08 -0.04 2.12 1.97 3mc4B1 VAL 60 HG13 -0.31 -0.00 -0.07 -0.04 0.97 0.55 3mc4B1 VAL 60 HG23 -0.95 -0.00 -0.24 -0.04 0.95 -0.29 3mc4B1 SER 61 H -0.02 0.10 0.07 -0.55 8.46 8.07 3mc4B1 SER 61 HA 0.04 0.19 0.21 -0.75 4.49 4.17 3mc4B1 SER 61 HB2 0.03 -0.09 0.14 -0.04 3.95 3.99 3mc4B1 SER 61 HB3 0.01 0.18 0.10 -0.04 3.93 4.19 3mc4B1 ALA 62 H 0.04 0.21 0.19 -0.55 8.40 8.29 3mc4B1 ALA 62 HA 0.07 0.28 0.63 -0.75 4.34 4.56 3mc4B1 ALA 62 HB3 0.02 0.04 0.00 -0.04 1.41 1.43 3mc4B1 ASP 63 H 0.05 0.10 -0.16 -0.55 8.40 7.84 3mc4B1 ASP 63 HA 0.06 0.00 0.41 -0.75 4.63 4.35 3mc4B1 ASP 63 HB2 0.05 0.00 0.01 -0.04 2.71 2.73 3mc4B1 ASP 63 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 3mc4B1 ILE 64 H 0.06 0.12 -0.27 -0.55 8.25 7.61 3mc4B1 ILE 64 HA 0.09 0.08 0.41 -0.75 4.18 4.00 3mc4B1 ILE 64 HB 0.04 0.11 0.05 -0.04 1.89 2.05 3mc4B1 ILE 64 HG12 0.05 0.05 0.02 -0.04 1.49 1.56 3mc4B1 ILE 64 HG13 0.03 -0.12 0.02 -0.04 1.21 1.11 3mc4B1 ILE 64 HG23 0.15 0.02 -0.15 -0.04 0.93 0.92 3mc4B1 ILE 64 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.86 3mc4B1 LEU 65 H 0.13 0.50 -0.23 -0.55 8.37 8.22 3mc4B1 LEU 65 HA 0.26 0.05 0.40 -0.75 4.35 4.31 3mc4B1 LEU 65 HB2 0.15 0.09 0.16 -0.04 1.64 2.00 3mc4B1 LEU 65 HB3 0.19 -0.01 0.03 -0.04 1.64 1.81 3mc4B1 LEU 65 HG 0.14 0.24 -0.06 -0.04 1.64 1.92 3mc4B1 LEU 65 HD13 0.16 0.05 -0.17 -0.04 0.93 0.93 3mc4B1 LEU 65 HD23 0.32 -0.03 -0.07 -0.04 0.89 1.07 3mc4B1 ARG 66 H 0.12 0.37 -0.25 -0.55 8.46 8.15 3mc4B1 ARG 66 HA 0.19 0.00 0.32 -0.75 4.34 4.10 3mc4B1 ARG 66 HB2 0.09 0.00 0.04 -0.04 1.90 1.99 3mc4B1 ARG 66 HB3 0.09 0.00 0.13 -0.04 1.80 1.97 3mc4B1 ARG 66 HG2 0.08 0.00 -0.22 -0.04 1.67 1.49 3mc4B1 ARG 66 HG3 0.08 0.00 -0.04 -0.04 1.67 1.67 3mc4B1 ARG 66 HD2 0.11 0.00 -0.05 -0.04 3.22 3.24 3mc4B1 ARG 66 HD3 0.11 0.00 -0.04 -0.04 3.22 3.25 3mc4B1 GLN 67 H 0.10 0.53 -0.13 -0.55 8.47 8.42 3mc4B1 GLN 67 HA 0.06 0.03 0.46 -0.75 4.36 4.15 3mc4B1 GLN 67 HB2 0.08 0.11 0.20 -0.04 2.15 2.50 3mc4B1 GLN 67 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 3mc4B1 GLN 67 HG2 0.05 -0.02 0.03 -0.04 2.40 2.42 3mc4B1 GLN 67 HG3 0.06 0.06 0.07 -0.04 2.39 2.55 3mc4B1 GLN 67 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.90 3mc4B1 GLN 67 HE22 0.04 -0.00 -0.03 -0.04 7.69 7.66 3mc4B1 THR 68 H 0.09 0.60 -0.11 -0.55 8.28 8.30 3mc4B1 THR 68 HA -0.01 0.02 0.44 -0.75 4.39 4.08 3mc4B1 THR 68 HB -0.10 0.10 0.13 -0.04 4.32 4.41 3mc4B1 THR 68 HG23 -0.65 -0.01 -0.06 -0.04 1.22 0.46 3mc4B1 PHE 69 H 0.13 0.62 -0.10 -0.55 8.34 8.43 3mc4B1 PHE 69 HA -0.19 0.02 0.47 -0.75 4.62 4.16 3mc4B1 PHE 69 HB2 -0.02 0.23 0.17 -0.04 3.15 3.48 3mc4B1 PHE 69 HB3 -0.03 -0.01 0.01 -0.04 3.06 2.99 3mc4B1 PHE 69 HD2 -0.19 -0.03 0.02 -0.04 7.28 7.04 3mc4B1 PHE 69 HE2 -0.63 0.00 -0.06 -0.04 7.38 6.64 3mc4B1 PHE 69 HZ -0.18 0.02 -0.19 -0.04 7.32 6.92 3mc4B1 ASP 70 H 0.10 0.58 -0.17 -0.55 8.40 8.37 3mc4B1 ASP 70 HA 0.03 -0.04 0.42 -0.75 4.63 4.27 3mc4B1 ASP 70 HB2 0.03 0.19 0.19 -0.04 2.71 3.08 3mc4B1 ASP 70 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.62 3mc4B1 THR 71 H -0.00 0.45 -0.21 -0.55 8.28 7.97 3mc4B1 THR 71 HA -0.03 -0.00 0.44 -0.75 4.39 4.04 3mc4B1 THR 71 HB 0.12 -0.04 0.06 -0.04 4.32 4.42 3mc4B1 THR 71 HG23 0.04 0.05 0.04 -0.04 1.22 1.31 3mc4B1 MET 72 H -0.26 0.37 -0.22 -0.55 8.47 7.81 3mc4B1 MET 72 HA -1.88 0.05 0.47 -0.75 4.52 2.40 3mc4B1 MET 72 HB2 -0.66 0.01 0.09 -0.04 2.15 1.55 3mc4B1 MET 72 HB3 -0.41 0.08 0.18 -0.04 2.03 1.84 3mc4B1 MET 72 HG2 -1.21 -0.02 0.01 -0.04 2.63 1.36 3mc4B1 MET 72 HG3 -0.50 0.02 -0.01 -0.04 2.56 2.02 3mc4B1 MET 72 HE3 -0.84 -0.01 -0.17 -0.04 2.10 1.04 3mc4B1 LEU 73 H -0.15 0.58 -0.03 -0.55 8.37 8.22 3mc4B1 LEU 73 HA 0.02 0.03 0.42 -0.75 4.35 4.07 3mc4B1 LEU 73 HB2 0.19 -0.03 0.06 -0.04 1.64 1.81 3mc4B1 LEU 73 HB3 0.02 0.11 0.14 -0.04 1.64 1.87 3mc4B1 LEU 73 HG 0.03 0.06 -0.30 -0.04 1.64 1.39 3mc4B1 LEU 73 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.05 3mc4B1 LEU 73 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 3mc4B1 GLU 74 H -0.11 0.56 -0.18 -0.55 8.60 8.33 3mc4B1 GLU 74 HA -0.03 -0.03 0.31 -0.75 4.29 3.78 3mc4B1 ALA 75 H -0.25 0.39 -0.25 -0.55 8.40 7.75 3mc4B1 ALA 75 HA -0.01 0.02 0.51 -0.75 4.34 4.10 3mc4B1 ALA 75 HB3 -0.12 -0.00 0.11 -0.04 1.41 1.35 3mc4B1 ASN 76 H -0.21 0.31 -0.48 -0.55 8.53 7.61 3mc4B1 ASN 76 HA -0.03 0.15 0.94 -0.75 4.76 5.07 3mc4B1 ASN 76 HB2 -0.21 0.11 0.19 -0.04 2.88 2.93 3mc4B1 ASN 76 HB3 -0.01 -0.24 0.17 -0.04 2.79 2.67 3mc4B1 ASN 76 HD21 -1.63 -0.04 -0.08 -0.04 7.03 5.25 3mc4B1 ASN 76 HD22 -0.97 0.65 0.08 -0.04 7.74 7.45 3mc4B1 PRO 77 HA 0.04 0.08 0.52 -0.51 4.44 4.57 3mc4B1 PRO 77 HB2 0.01 -0.03 0.01 -0.04 2.28 2.22 3mc4B1 PRO 77 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 3mc4B1 PRO 77 HG2 0.02 -0.05 0.07 -0.04 2.03 2.03 3mc4B1 PRO 77 HG3 0.01 0.08 0.06 -0.04 2.03 2.14 3mc4B1 PRO 77 HD2 0.00 0.24 -0.14 -0.04 3.68 3.74 3mc4B1 PRO 77 HD3 -0.01 0.42 -0.11 -0.04 3.65 3.91 3mc4B1 GLU 78 H 0.06 0.20 -0.26 -0.55 8.60 8.06 3mc4B1 GLU 78 HA 0.07 0.06 0.62 -0.75 4.29 4.29 3mc4B1 GLU 78 HB2 0.07 0.05 0.09 -0.04 2.09 2.26 3mc4B1 GLU 78 HB3 0.10 0.07 0.01 -0.04 1.99 2.13 3mc4B1 GLU 78 HG2 0.10 0.07 -0.01 -0.04 2.34 2.46 3mc4B1 GLU 78 HG3 0.14 -0.06 -0.11 -0.04 2.34 2.27 3mc4B1 TRP 79 H 0.23 0.55 -0.22 -0.55 7.97 7.99 3mc4B1 TRP 79 HA 0.00 -0.01 0.49 -0.75 4.62 4.35 3mc4B1 TRP 79 HB2 -0.05 0.09 0.14 -0.04 3.23 3.36 3mc4B1 TRP 79 HB3 -0.06 0.12 0.11 -0.04 3.23 3.36 3mc4B1 TRP 79 HD1 0.01 -0.01 0.06 -0.04 7.22 7.23 3mc4B1 TRP 79 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 3mc4B1 TRP 79 HE3 -0.07 0.04 -0.06 -0.04 7.59 7.46 3mc4B1 TRP 79 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 3mc4B1 TRP 79 HZ3 -0.25 -0.01 -0.04 -0.04 7.13 6.78 3mc4B1 TRP 79 HH2 -0.43 -0.00 -0.07 -0.04 7.19 6.64 3mc4B1 SER 80 H 0.02 0.40 -0.33 -0.55 8.46 8.00 3mc4B1 SER 80 HA -0.39 -0.02 0.35 -0.75 4.49 3.67 3mc4B1 SER 80 HB2 -0.04 0.17 0.16 -0.04 3.95 4.19 3mc4B1 SER 80 HB3 -0.12 -0.05 0.02 -0.04 3.93 3.74 3mc4B1 HIS 81 H 0.06 0.26 -0.13 -0.55 8.41 8.06 3mc4B1 HIS 81 HA -0.09 0.04 0.62 -0.75 4.63 4.45 3mc4B1 HIS 81 HB2 -0.04 0.00 0.14 -0.04 3.26 3.33 3mc4B1 HIS 81 HB3 -0.01 0.15 0.19 -0.04 3.20 3.48 3mc4B1 HIS 81 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 3mc4B1 HIS 81 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 3mc4B1 VAL 82 H -0.00 0.52 -0.03 -0.55 8.24 8.17 3mc4B1 VAL 82 HA -0.14 -0.05 0.29 -0.75 4.13 3.48 3mc4B1 VAL 82 HB 0.19 0.06 0.17 -0.04 2.12 2.50 3mc4B1 VAL 82 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.99 3mc4B1 VAL 82 HG23 0.12 0.02 -0.00 -0.04 0.95 1.05 3mc4B1 LEU 83 H -0.42 0.83 -0.10 -0.55 8.37 8.13 3mc4B1 LEU 83 HA -0.12 0.01 0.32 -0.75 4.35 3.80 3mc4B1 LEU 83 HB2 -1.47 0.03 0.08 -0.04 1.64 0.23 3mc4B1 LEU 83 HB3 -0.67 0.15 0.16 -0.04 1.64 1.23 3mc4B1 LEU 83 HG -0.28 -0.01 -0.03 -0.04 1.64 1.27 3mc4B1 LEU 83 HD13 -1.08 -0.01 -0.09 -0.04 0.93 -0.28 3mc4B1 LEU 83 HD23 -0.27 -0.00 -0.28 -0.04 0.89 0.30 3mc4B1 ARG 84 H -0.23 0.45 -0.20 -0.55 8.46 7.92 3mc4B1 ARG 84 HA -0.11 -0.04 0.44 -0.75 4.34 3.87 3mc4B1 ARG 84 HB2 -0.13 0.19 0.25 -0.04 1.90 2.16 3mc4B1 ARG 84 HB3 -0.11 -0.06 0.10 -0.04 1.80 1.68 3mc4B1 ARG 84 HG2 -0.14 -0.12 0.06 -0.04 1.67 1.43 3mc4B1 ARG 84 HG3 -0.19 0.01 0.06 -0.04 1.67 1.51 3mc4B1 ARG 84 HD2 -0.10 0.15 0.05 -0.04 3.22 3.28 3mc4B1 ARG 84 HD3 -0.08 -0.05 0.05 -0.04 3.22 3.10 3mc4B1 VAL 85 H -0.23 0.60 -0.04 -0.55 8.24 8.03 3mc4B1 VAL 85 HA -0.08 0.04 0.46 -0.75 4.13 3.80 3mc4B1 VAL 85 HB -0.13 -0.04 0.17 -0.04 2.12 2.08 3mc4B1 VAL 85 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 3mc4B1 VAL 85 HG23 -0.49 0.10 0.00 -0.04 0.95 0.52 3mc4B1 ASP 86 H -0.00 0.66 -0.01 -0.55 8.40 8.49 3mc4B1 ASP 86 HA 0.09 -0.02 0.46 -0.75 4.63 4.40 3mc4B1 ASP 86 HB2 0.22 0.14 0.17 -0.04 2.71 3.20 3mc4B1 ASP 86 HB3 0.32 0.02 0.02 -0.04 2.70 3.02 3mc4B1 ILE 87 H 0.05 0.54 -0.05 -0.55 8.25 8.23 3mc4B1 ILE 87 HA -0.16 0.03 0.55 -0.75 4.18 3.84 3mc4B1 ILE 87 HB -0.06 0.08 0.19 -0.04 1.89 2.06 3mc4B1 ILE 87 HG12 -0.59 -0.05 0.03 -0.04 1.49 0.84 3mc4B1 ILE 87 HG13 -0.00 0.20 0.07 -0.04 1.21 1.43 3mc4B1 ILE 87 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 3mc4B1 ILE 87 HD13 -0.11 -0.03 -0.06 -0.04 0.88 0.65 3mc4B1 GLN 88 H 0.00 0.60 -0.05 -0.55 8.47 8.48 3mc4B1 GLN 88 HA 0.15 -0.03 0.43 -0.75 4.36 4.15 3mc4B1 GLN 88 HB2 0.00 0.07 0.18 -0.04 2.15 2.36 3mc4B1 GLN 88 HB3 0.01 0.12 0.13 -0.04 2.02 2.25 3mc4B1 GLN 88 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 3mc4B1 GLN 88 HG3 0.07 0.01 -0.02 -0.04 2.39 2.41 3mc4B1 GLN 88 HE21 0.17 -0.01 -0.01 -0.04 6.97 7.08 3mc4B1 GLN 88 HE22 0.18 0.02 0.02 -0.04 7.69 7.87 3mc4B1 ALA 89 H 0.01 0.37 -0.43 -0.55 8.40 7.80 3mc4B1 ALA 89 HA -0.03 0.03 0.39 -0.75 4.34 3.98 3mc4B1 ALA 89 HB3 0.03 0.07 -0.07 -0.04 1.41 1.39 3mc4B1 VAL 90 H -0.11 0.36 -0.17 -0.55 8.24 7.78 3mc4B1 VAL 90 HA -0.89 0.02 0.44 -0.75 4.13 2.94 3mc4B1 VAL 90 HB -0.15 0.12 0.17 -0.04 2.12 2.21 3mc4B1 VAL 90 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.62 3mc4B1 VAL 90 HG23 -0.04 0.03 0.08 -0.04 0.95 0.99 3mc4B1 TYR 91 H 0.01 0.38 -0.10 -0.55 8.29 8.03 3mc4B1 TYR 91 HA -0.21 0.08 0.38 -0.75 4.56 4.05 3mc4B1 TYR 91 HB2 -0.23 -0.03 0.05 -0.04 3.06 2.81 3mc4B1 TYR 91 HB3 -0.09 0.08 0.10 -0.04 2.98 3.03 3mc4B1 TYR 91 HD2 -0.44 0.00 -0.32 -0.04 7.15 6.35 3mc4B1 TYR 91 HE2 -0.37 0.01 -0.14 -0.04 6.85 6.31 3mc4B1 ASP 92 H 0.02 0.54 -0.19 -0.55 8.40 8.22 3mc4B1 ASP 92 HA -0.04 0.04 0.40 -0.75 4.63 4.27 3mc4B1 ASP 92 HB2 -0.00 0.06 0.10 -0.04 2.71 2.83 3mc4B1 ASP 92 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 3mc4B1 ARG 93 H -0.22 0.42 -0.16 -0.55 8.46 7.94 3mc4B1 ARG 93 HA -0.04 0.12 0.53 -0.75 4.34 4.19 3mc4B1 ARG 93 HB2 -0.39 0.03 0.06 -0.04 1.90 1.56 3mc4B1 ARG 93 HB3 0.10 -0.08 0.04 -0.04 1.80 1.82 3mc4B1 ARG 93 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 3mc4B1 ARG 93 HG3 -0.06 0.00 0.02 -0.04 1.67 1.59 3mc4B1 ARG 93 HD2 0.14 -0.05 -0.08 -0.04 3.22 3.19 3mc4B1 ARG 93 HD3 0.14 -0.01 -0.07 -0.04 3.22 3.24 3mc4B1 ASP 94 H -0.26 0.57 -0.08 -0.55 8.40 8.08 3mc4B1 ASP 94 HA 0.05 0.17 0.92 -0.75 4.63 5.02 3mc4B1 ASP 94 HB2 -0.15 -0.04 0.08 -0.04 2.71 2.55 3mc4B1 ASP 94 HB3 -0.01 0.07 0.18 -0.04 2.70 2.90 3mc4B1 PRO 95 HA -0.12 0.17 0.43 -0.51 4.44 4.41 3mc4B1 PRO 95 HB2 -0.06 -0.02 0.01 -0.04 2.28 2.17 3mc4B1 PRO 95 HB3 -0.06 0.05 0.09 -0.04 2.02 2.05 3mc4B1 PRO 95 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.00 3mc4B1 PRO 95 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 3mc4B1 PRO 95 HD2 0.04 -0.02 0.25 -0.04 3.68 3.91 3mc4B1 PRO 95 HD3 0.01 0.39 0.23 -0.04 3.65 4.24 3mc4B1 ALA 96 H -0.07 0.05 -0.40 -0.55 8.40 7.43 3mc4B1 ALA 96 HA -0.23 0.10 0.21 -0.75 4.34 3.67 3mc4B1 ALA 96 HB3 -0.36 -0.01 0.03 -0.04 1.41 1.03 3mc4B1 TYR 97 H -0.07 0.47 -0.30 -0.55 8.29 7.83 3mc4B1 TYR 97 HA -0.04 0.08 0.73 -0.75 4.56 4.58 3mc4B1 TYR 97 HB2 -0.07 0.08 -0.00 -0.04 3.06 3.03 3mc4B1 TYR 97 HB3 -0.01 -0.12 0.05 -0.04 2.98 2.86 3mc4B1 TYR 97 HD2 0.00 0.00 -0.05 -0.04 7.15 7.06 3mc4B1 TYR 97 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 3mc4B1 SER 98 H 0.03 0.06 0.13 -0.55 8.46 8.13 3mc4B1 SER 98 HA -0.24 0.00 0.76 -0.75 4.49 4.26 3mc4B1 SER 98 HB2 -0.03 0.00 0.04 -0.04 3.95 3.91 3mc4B1 SER 98 HB3 -0.07 0.00 0.13 -0.04 3.93 3.95 3mc4B1 ARG 99 H 0.04 0.13 0.03 -0.55 8.46 8.10 3mc4B1 ARG 99 HA 0.06 0.31 1.06 -0.75 4.34 5.02 3mc4B1 ARG 99 HB2 0.08 -0.08 0.03 -0.04 1.90 1.89 3mc4B1 ARG 99 HB3 0.08 -0.03 0.10 -0.04 1.80 1.91 3mc4B1 ARG 99 HG2 0.05 0.15 -0.15 -0.04 1.67 1.67 3mc4B1 ARG 99 HG3 0.06 -0.12 -0.16 -0.04 1.67 1.41 3mc4B1 ARG 99 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 3mc4B1 ARG 99 HD3 0.06 0.08 -0.04 -0.04 3.22 3.28 3mc4B1 PHE 100 H 0.08 0.22 0.12 -0.55 8.34 8.21 3mc4B1 PHE 100 HA 0.02 0.17 0.47 -0.75 4.62 4.52 3mc4B1 PHE 100 HB2 -0.08 -0.03 0.07 -0.04 3.15 3.08 3mc4B1 PHE 100 HB3 -0.11 0.01 0.02 -0.04 3.06 2.94 3mc4B1 PHE 100 HD2 -0.19 -0.01 0.01 -0.04 7.28 7.04 3mc4B1 PHE 100 HE2 -0.42 0.03 -0.01 -0.04 7.38 6.94 3mc4B1 PHE 100 HZ -0.70 0.05 -0.03 -0.04 7.32 6.60 3mc4B1 MET 101 H 0.10 0.06 -0.20 -0.55 8.47 7.88 3mc4B1 MET 101 HA -0.00 0.08 0.42 -0.75 4.52 4.27 3mc4B1 MET 101 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 3mc4B1 MET 101 HB3 0.05 0.02 -0.10 -0.04 2.03 1.96 3mc4B1 MET 101 HG2 -0.07 -0.01 -0.05 -0.04 2.63 2.46 3mc4B1 MET 101 HG3 -0.04 0.03 0.02 -0.04 2.56 2.53 3mc4B1 MET 101 HE3 0.12 0.01 -0.13 -0.04 2.10 2.06 3mc4B1 ASP 102 H 0.03 0.31 -0.48 -0.55 8.40 7.72 3mc4B1 ASP 102 HA 0.14 0.05 0.26 -0.75 4.63 4.33 3mc4B1 ASP 102 HB2 0.01 0.18 0.09 -0.04 2.71 2.95 3mc4B1 ASP 102 HB3 -0.05 0.01 0.00 -0.04 2.70 2.63 3mc4B1 PRO 103 HA -0.21 -0.03 0.53 -0.51 4.44 4.22 3mc4B1 PRO 103 HB2 -0.98 0.06 -0.05 -0.04 2.28 1.27 3mc4B1 PRO 103 HB3 -0.29 0.00 0.11 -0.04 2.02 1.80 3mc4B1 PRO 103 HG2 -0.29 0.15 0.12 -0.04 2.03 1.97 3mc4B1 PRO 103 HG3 -0.20 0.06 0.11 -0.04 2.03 1.97 3mc4B1 PRO 103 HD2 -0.07 0.11 -0.06 -0.04 3.68 3.62 3mc4B1 PRO 103 HD3 -0.13 0.11 0.04 -0.04 3.65 3.64 3mc4B1 VAL 104 H -0.28 0.19 -0.26 -0.55 8.24 7.34 3mc4B1 VAL 104 HA 0.03 0.03 0.33 -0.75 4.13 3.76 3mc4B1 VAL 104 HB -0.07 0.07 0.08 -0.04 2.12 2.16 3mc4B1 VAL 104 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.80 3mc4B1 VAL 104 HG23 -0.16 -0.00 0.01 -0.04 0.95 0.76 3mc4B1 LEU 105 H -0.17 0.50 -0.10 -0.55 8.37 8.05 3mc4B1 LEU 105 HA -0.02 0.12 0.69 -0.75 4.35 4.38 3mc4B1 LEU 105 HB2 -1.12 0.03 0.04 -0.04 1.64 0.55 3mc4B1 LEU 105 HB3 -0.85 -0.03 -0.06 -0.04 1.64 0.66 3mc4B1 LEU 105 HG -0.21 0.01 -0.01 -0.04 1.64 1.38 3mc4B1 LEU 105 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.61 3mc4B1 LEU 105 HD23 -0.26 0.01 -0.11 -0.04 0.89 0.48 3mc4B1 TYR 106 H -0.03 0.34 -0.06 -0.55 8.29 7.99 3mc4B1 TYR 106 HA 0.22 0.25 0.76 -0.75 4.56 5.03 3mc4B1 TYR 106 HB2 -0.06 0.06 0.05 -0.04 3.06 3.07 3mc4B1 TYR 106 HB3 0.03 -0.04 0.00 -0.04 2.98 2.93 3mc4B1 TYR 106 HD2 0.10 0.03 -0.06 -0.04 7.15 7.17 3mc4B1 TYR 106 HE2 0.16 -0.03 -0.08 -0.04 6.85 6.87 3mc4B1 LEU 107 H -0.13 0.31 0.18 -0.55 8.37 8.18 3mc4B1 LEU 107 HA -0.05 0.14 0.62 -0.75 4.35 4.31 3mc4B1 LEU 107 HB2 -0.12 -0.02 0.24 -0.04 1.64 1.70 3mc4B1 LEU 107 HB3 -0.08 -0.07 0.08 -0.04 1.64 1.53 3mc4B1 LEU 107 HG -0.21 0.10 -0.18 -0.04 1.64 1.31 3mc4B1 LEU 107 HD13 -0.32 -0.01 -0.06 -0.04 0.93 0.51 3mc4B1 LEU 107 HD23 -0.49 0.02 -0.14 -0.04 0.89 0.24 3mc4B1 LYS 108 H -0.02 0.23 0.25 -0.55 8.42 8.34 3mc4B1 LYS 108 HA -0.26 0.10 0.05 -0.75 4.32 3.46 3mc4B1 LYS 108 HB2 -0.06 0.01 0.11 -0.04 1.87 1.89 3mc4B1 LYS 108 HB3 0.13 0.10 0.13 -0.04 1.79 2.11 3mc4B1 LYS 108 HG2 0.06 -0.11 0.14 -0.04 1.46 1.50 3mc4B1 LYS 108 HG3 0.06 0.01 -0.17 -0.04 1.46 1.32 3mc4B1 LYS 108 HD2 0.24 0.04 0.12 -0.04 1.69 2.04 3mc4B1 LYS 108 HD3 0.15 -0.02 0.09 -0.04 1.68 1.87 3mc4B1 LYS 108 HE2 0.09 0.09 0.15 -0.04 2.99 3.28 3mc4B1 LYS 108 HE3 0.11 0.12 0.00 -0.04 2.99 3.19 3mc4B1 GLY 109 H -0.05 0.05 -0.23 -0.55 8.43 7.66 3mc4B1 GLY 109 HA2 -0.02 0.09 0.40 -0.51 4.01 3.97 3mc4B1 GLY 109 HA3 0.00 0.32 0.29 -0.51 4.01 4.11 3mc4B1 PHE 110 H 0.04 0.14 -0.15 -0.55 8.34 7.82 3mc4B1 PHE 110 HA -0.00 0.02 0.35 -0.75 4.62 4.24 3mc4B1 PHE 110 HB2 -0.06 -0.07 0.08 -0.04 3.15 3.06 3mc4B1 PHE 110 HB3 -0.29 0.28 0.14 -0.04 3.06 3.15 3mc4B1 PHE 110 HD2 -0.04 0.14 -0.17 -0.04 7.28 7.17 3mc4B1 PHE 110 HE2 0.06 0.01 -0.08 -0.04 7.38 7.33 3mc4B1 PHE 110 HZ -0.01 -0.05 -0.05 -0.04 7.32 7.17 3mc4B1 HIS 111 H -0.41 0.43 -0.18 -0.55 8.41 7.71 3mc4B1 HIS 111 HA -0.20 0.01 0.41 -0.75 4.63 4.10 3mc4B1 HIS 111 HB2 -1.00 0.09 0.01 -0.04 3.26 2.31 3mc4B1 HIS 111 HB3 -0.36 -0.04 -0.05 -0.04 3.20 2.71 3mc4B1 HIS 111 HD2 0.23 -0.11 -0.08 -0.04 6.97 6.97 3mc4B1 HIS 111 HE1 0.11 0.07 -0.60 -0.04 7.75 7.28 3mc4B1 ALA 112 H -0.26 0.60 -0.24 -0.55 8.40 7.96 3mc4B1 ALA 112 HA 0.19 -0.01 0.44 -0.75 4.34 4.21 3mc4B1 ALA 112 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 3mc4B1 ILE 113 H -0.05 0.55 -0.12 -0.55 8.25 8.08 3mc4B1 ILE 113 HA 0.05 0.04 0.36 -0.75 4.18 3.88 3mc4B1 ILE 113 HB -0.11 0.07 0.11 -0.04 1.89 1.92 3mc4B1 ILE 113 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.37 3mc4B1 ILE 113 HG13 0.01 0.30 0.01 -0.04 1.21 1.50 3mc4B1 ILE 113 HG23 0.08 -0.02 -0.16 -0.04 0.93 0.79 3mc4B1 ILE 113 HD13 0.11 -0.07 -0.16 -0.04 0.88 0.71 3mc4B1 GLN 114 H -0.13 0.45 -0.14 -0.55 8.47 8.10 3mc4B1 GLN 114 HA 0.12 -0.01 0.41 -0.75 4.36 4.13 3mc4B1 GLN 114 HB2 0.11 0.12 0.03 -0.04 2.15 2.38 3mc4B1 GLN 114 HB3 0.45 -0.08 -0.00 -0.04 2.02 2.35 3mc4B1 GLN 114 HG2 -0.82 0.32 0.06 -0.04 2.40 1.92 3mc4B1 GLN 114 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.25 3mc4B1 GLN 114 HE21 0.07 -0.05 -0.04 -0.04 6.97 6.91 3mc4B1 GLN 114 HE22 -0.69 0.09 0.01 -0.04 7.69 7.05 3mc4B1 THR 115 H 0.11 0.71 -0.08 -0.55 8.28 8.47 3mc4B1 THR 115 HA -0.01 -0.04 0.57 -0.75 4.39 4.15 3mc4B1 THR 115 HB 0.22 0.10 0.12 -0.04 4.32 4.71 3mc4B1 THR 115 HG23 0.10 -0.02 -0.10 -0.04 1.22 1.15 3mc4B1 HIS 116 H 0.14 0.75 -0.22 -0.55 8.41 8.53 3mc4B1 HIS 116 HA 0.01 -0.02 0.44 -0.75 4.63 4.31 3mc4B1 HIS 116 HB2 0.02 -0.02 0.02 -0.04 3.26 3.23 3mc4B1 HIS 116 HB3 0.01 0.18 0.14 -0.04 3.20 3.48 3mc4B1 HIS 116 HD2 -0.04 -0.04 -0.23 -0.04 6.97 6.62 3mc4B1 HIS 116 HE1 0.02 0.13 -0.24 -0.04 7.75 7.62 3mc4B1 ARG 117 H 0.00 0.49 -0.07 -0.55 8.46 8.33 3mc4B1 ARG 117 HA -0.12 0.04 0.39 -0.75 4.34 3.89 3mc4B1 ARG 117 HB2 -0.22 0.09 0.14 -0.04 1.90 1.87 3mc4B1 ARG 117 HB3 -0.21 -0.07 0.02 -0.04 1.80 1.50 3mc4B1 ARG 117 HG2 0.09 0.03 0.01 -0.04 1.67 1.76 3mc4B1 ARG 117 HG3 0.10 0.19 -0.04 -0.04 1.67 1.88 3mc4B1 ARG 117 HD2 0.27 -0.06 -0.03 -0.04 3.22 3.36 3mc4B1 ARG 117 HD3 0.17 -0.02 -0.02 -0.04 3.22 3.31 3mc4B1 LEU 118 H -0.28 0.49 -0.31 -0.55 8.37 7.73 3mc4B1 LEU 118 HA -0.32 -0.02 0.39 -0.75 4.35 3.65 3mc4B1 LEU 118 HB2 -1.20 -0.04 0.09 -0.04 1.64 0.45 3mc4B1 LEU 118 HB3 -0.53 0.18 0.20 -0.04 1.64 1.45 3mc4B1 LEU 118 HG -0.34 0.01 -0.25 -0.04 1.64 1.01 3mc4B1 LEU 118 HD13 -0.45 -0.03 -0.07 -0.04 0.93 0.33 3mc4B1 LEU 118 HD23 -0.81 -0.01 -0.02 -0.04 0.89 -0.00 3mc4B1 ALA 119 H -0.16 0.67 -0.00 -0.55 8.40 8.37 3mc4B1 ALA 119 HA -0.05 -0.09 0.40 -0.75 4.34 3.85 3mc4B1 ALA 119 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 3mc4B1 HIS 120 H -0.24 0.85 -0.02 -0.55 8.41 8.45 3mc4B1 HIS 120 HA -0.08 0.12 0.46 -0.75 4.63 4.37 3mc4B1 HIS 120 HB2 -0.67 0.09 0.14 -0.04 3.26 2.78 3mc4B1 HIS 120 HB3 -0.26 0.02 0.15 -0.04 3.20 3.07 3mc4B1 HIS 120 HD2 0.06 -0.07 -0.08 -0.04 6.97 6.83 3mc4B1 HIS 120 HE1 0.10 0.02 -0.06 -0.04 7.75 7.77 3mc4B1 TRP 121 H 0.12 0.47 -0.26 -0.55 7.97 7.75 3mc4B1 TRP 121 HA -0.17 0.02 0.46 -0.75 4.62 4.17 3mc4B1 TRP 121 HB2 -0.12 0.03 0.12 -0.04 3.23 3.22 3mc4B1 TRP 121 HB3 -0.20 0.10 0.21 -0.04 3.23 3.29 3mc4B1 TRP 121 HD1 -0.06 -0.00 0.01 -0.04 7.22 7.13 3mc4B1 TRP 121 HE1 -0.05 0.01 -0.03 -0.04 10.20 10.10 3mc4B1 TRP 121 HE3 -0.23 0.08 -0.07 -0.04 7.59 7.34 3mc4B1 TRP 121 HZ2 -0.06 -0.00 -0.03 -0.04 7.44 7.31 3mc4B1 TRP 121 HZ3 -0.19 -0.02 -0.09 -0.04 7.13 6.80 3mc4B1 TRP 121 HH2 -0.09 -0.03 -0.14 -0.04 7.19 6.90 3mc4B1 LEU 122 H 0.02 0.68 0.01 -0.55 8.37 8.54 3mc4B1 LEU 122 HA -0.51 -0.02 0.34 -0.75 4.35 3.40 3mc4B1 LEU 122 HB2 -0.09 0.13 0.12 -0.04 1.64 1.76 3mc4B1 LEU 122 HB3 -0.16 -0.07 -0.01 -0.04 1.64 1.36 3mc4B1 LEU 122 HG 0.02 0.21 0.04 -0.04 1.64 1.86 3mc4B1 LEU 122 HD13 -0.47 -0.04 -0.16 -0.04 0.93 0.22 3mc4B1 LEU 122 HD23 -0.25 -0.02 -0.02 -0.04 0.89 0.56 3mc4B1 TYR 123 H -0.03 0.75 -0.16 -0.55 8.29 8.30 3mc4B1 TYR 123 HA -0.21 -0.13 0.29 -0.75 4.56 3.75 3mc4B1 TYR 123 HB2 -0.12 0.03 0.03 -0.04 3.06 2.96 3mc4B1 TYR 123 HB3 -0.19 0.26 0.07 -0.04 2.98 3.07 3mc4B1 TYR 123 HD2 -0.15 0.03 -0.10 -0.04 7.15 6.89 3mc4B1 TYR 123 HE2 0.06 0.00 -0.04 -0.04 6.85 6.83 3mc4B1 LYS 124 H -0.22 0.61 -0.11 -0.55 8.42 8.15 3mc4B1 LYS 124 HA -0.23 0.01 0.44 -0.75 4.32 3.79 3mc4B1 GLN 125 H -0.53 0.38 -0.36 -0.55 8.47 7.41 3mc4B1 GLN 125 HA -0.39 0.09 0.59 -0.75 4.36 3.89 3mc4B1 GLN 125 HB2 -0.63 0.01 0.12 -0.04 2.15 1.61 3mc4B1 GLN 125 HB3 -0.51 -0.08 0.12 -0.04 2.02 1.52 3mc4B1 GLN 125 HG2 -1.37 0.17 -0.00 -0.04 2.40 1.16 3mc4B1 GLN 125 HG3 -2.35 -0.08 -0.09 -0.04 2.39 -0.17 3mc4B1 GLN 125 HE21 -0.15 -0.03 0.01 -0.04 6.97 6.76 3mc4B1 GLN 125 HE22 -0.47 -0.04 0.01 -0.04 7.69 7.15 3mc4B1 GLY 126 H -0.32 0.50 -0.54 -0.55 8.43 7.52 3mc4B1 GLY 126 HA2 -0.27 0.03 0.31 -0.51 4.01 3.58 3mc4B1 GLY 126 HA3 -0.20 0.10 0.69 -0.51 4.01 4.09 3mc4B1 ARG 127 H -0.26 0.53 -0.14 -0.55 8.46 8.04 3mc4B1 ARG 127 HA -0.10 0.10 0.80 -0.75 4.34 4.38 3mc4B1 ARG 127 HB2 -0.18 0.09 0.16 -0.04 1.90 1.93 3mc4B1 ARG 127 HB3 -0.01 -0.15 0.14 -0.04 1.80 1.73 3mc4B1 ARG 127 HG2 -0.09 -0.01 -0.05 -0.04 1.67 1.49 3mc4B1 ARG 127 HG3 -0.20 0.11 -0.19 -0.04 1.67 1.35 3mc4B1 ARG 127 HD2 -0.15 0.04 -0.02 -0.04 3.22 3.05 3mc4B1 ARG 127 HD3 -0.25 0.01 0.01 -0.04 3.22 2.96 3mc4B1 LYS 128 H -0.17 0.43 -0.21 -0.55 8.42 7.90 3mc4B1 LYS 128 HA -0.25 0.10 0.23 -0.75 4.32 3.65 3mc4B1 ASP 129 H -0.09 0.15 -0.07 -0.55 8.40 7.84 3mc4B1 ASP 129 HA 0.03 0.10 0.48 -0.75 4.63 4.48 3mc4B1 ASP 129 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 3mc4B1 ASP 129 HB3 -0.00 0.05 -0.03 -0.04 2.70 2.67 3mc4B1 PHE 130 H 0.11 0.13 -0.32 -0.55 8.34 7.70 3mc4B1 PHE 130 HA 0.03 0.05 0.37 -0.75 4.62 4.32 3mc4B1 PHE 130 HB2 -0.05 -0.05 0.08 -0.04 3.15 3.09 3mc4B1 PHE 130 HB3 -0.05 0.13 0.03 -0.04 3.06 3.14 3mc4B1 PHE 130 HD2 0.00 -0.01 0.00 -0.04 7.28 7.23 3mc4B1 PHE 130 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 3mc4B1 PHE 130 HZ 0.00 -0.02 -0.16 -0.04 7.32 7.10 3mc4B1 ALA 131 H 0.04 0.34 -0.34 -0.55 8.40 7.89 3mc4B1 ALA 131 HA 0.08 0.01 0.36 -0.75 4.34 4.04 3mc4B1 ALA 131 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3mc4B1 TYR 132 H -0.07 0.74 0.08 -0.55 8.29 8.49 3mc4B1 TYR 132 HA -0.04 0.03 0.52 -0.75 4.56 4.31 3mc4B1 TYR 132 HB2 0.04 0.04 0.10 -0.04 3.06 3.19 3mc4B1 TYR 132 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.91 3mc4B1 TYR 132 HD2 -0.04 -0.03 -0.02 -0.04 7.15 7.02 3mc4B1 TYR 132 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.77 3mc4B1 TYR 133 H 0.22 0.57 -0.25 -0.55 8.29 8.28 3mc4B1 TYR 133 HA -0.00 0.01 0.52 -0.75 4.56 4.33 3mc4B1 TYR 133 HB2 -0.08 0.02 0.09 -0.04 3.06 3.05 3mc4B1 TYR 133 HB3 -0.09 0.11 0.15 -0.04 2.98 3.11 3mc4B1 TYR 133 HD2 -0.09 0.01 -0.10 -0.04 7.15 6.94 3mc4B1 TYR 133 HE2 -0.09 0.03 -0.06 -0.04 6.85 6.69 3mc4B1 LEU 134 H 0.18 0.54 -0.06 -0.55 8.37 8.49 3mc4B1 LEU 134 HA -0.06 0.03 0.51 -0.75 4.35 4.08 3mc4B1 LEU 134 HB2 0.09 0.13 0.15 -0.04 1.64 1.97 3mc4B1 LEU 134 HB3 0.04 -0.02 0.01 -0.04 1.64 1.63 3mc4B1 LEU 134 HG 0.41 0.06 0.06 -0.04 1.64 2.13 3mc4B1 LEU 134 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 3mc4B1 LEU 134 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 3mc4B1 GLN 135 H 0.03 0.51 -0.11 -0.55 8.47 8.36 3mc4B1 GLN 135 HA 0.01 0.05 0.52 -0.75 4.36 4.19 3mc4B1 GLN 135 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 3mc4B1 GLN 135 HB3 0.02 0.03 0.23 -0.04 2.02 2.27 3mc4B1 GLN 135 HG2 -0.05 -0.04 -0.27 -0.04 2.40 2.00 3mc4B1 GLN 135 HG3 -0.02 0.15 -0.02 -0.04 2.39 2.46 3mc4B1 GLN 135 HE21 -0.11 -0.05 -0.09 -0.04 6.97 6.68 3mc4B1 GLN 135 HE22 -0.04 -0.02 -0.33 -0.04 7.69 7.25 3mc4B1 SER 136 H -0.09 0.61 -0.15 -0.55 8.46 8.29 3mc4B1 SER 136 HA -0.10 -0.00 0.42 -0.75 4.49 4.05 3mc4B1 SER 136 HB2 -0.10 0.01 0.12 -0.04 3.95 3.94 3mc4B1 SER 136 HB3 -0.25 0.12 0.19 -0.04 3.93 3.94 3mc4B1 ARG 137 H -0.35 0.59 -0.07 -0.55 8.46 8.08 3mc4B1 ARG 137 HA -0.28 0.04 0.65 -0.75 4.34 4.00 3mc4B1 ARG 137 HB2 -0.66 0.04 0.15 -0.04 1.90 1.40 3mc4B1 ARG 137 HB3 -0.27 0.00 0.18 -0.04 1.80 1.67 3mc4B1 ARG 137 HG2 -0.14 0.08 0.08 -0.04 1.67 1.64 3mc4B1 ARG 137 HG3 -0.25 -0.06 -0.01 -0.04 1.67 1.30 3mc4B1 ARG 137 HD2 -0.24 -0.08 0.08 -0.04 3.22 2.94 3mc4B1 ARG 137 HD3 -0.31 -0.08 0.03 -0.04 3.22 2.82 3mc4B1 SER 138 H -0.13 0.80 -0.04 -0.55 8.46 8.55 3mc4B1 SER 138 HA -0.34 -0.05 0.42 -0.75 4.49 3.77 3mc4B1 SER 138 HB2 0.09 -0.04 0.11 -0.04 3.95 4.07 3mc4B1 SER 138 HB3 0.04 0.12 0.21 -0.04 3.93 4.26 3mc4B1 SER 139 H -0.06 0.68 -0.08 -0.55 8.46 8.45 3mc4B1 SER 139 HA 0.00 -0.04 0.12 -0.75 4.49 3.82 3mc4B1 SER 139 HB2 -0.03 0.00 0.05 -0.04 3.95 3.93 3mc4B1 SER 139 HB3 -0.06 0.05 0.09 -0.04 3.93 3.98 3mc4B1 SER 140 H -0.12 0.41 -0.35 -0.55 8.46 7.86 3mc4B1 SER 140 HA -0.05 0.03 0.42 -0.75 4.49 4.14 3mc4B1 SER 140 HB2 -0.09 -0.05 0.10 -0.04 3.95 3.86 3mc4B1 SER 140 HB3 -0.14 0.11 0.22 -0.04 3.93 4.08 3mc4B1 ILE 141 H -0.21 0.59 0.06 -0.55 8.25 8.14 3mc4B1 ILE 141 HA -0.07 0.11 0.71 -0.75 4.18 4.18 3mc4B1 ILE 141 HB -0.63 0.02 0.06 -0.04 1.89 1.30 3mc4B1 ILE 141 HG12 -0.18 -0.02 0.04 -0.04 1.49 1.28 3mc4B1 ILE 141 HG13 -0.17 0.11 0.05 -0.04 1.21 1.16 3mc4B1 ILE 141 HG23 -0.18 0.01 -0.08 -0.04 0.93 0.63 3mc4B1 ILE 141 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.76 3mc4B1 PHE 142 H -0.11 0.55 0.14 -0.55 8.34 8.36 3mc4B1 PHE 142 HA 0.07 0.18 0.96 -0.75 4.62 5.08 3mc4B1 PHE 142 HB2 0.05 0.06 0.04 -0.04 3.15 3.27 3mc4B1 PHE 142 HB3 0.08 -0.06 0.05 -0.04 3.06 3.09 3mc4B1 PHE 142 HD2 0.10 0.06 -0.10 -0.04 7.28 7.29 3mc4B1 PHE 142 HE2 0.11 0.02 -0.14 -0.04 7.38 7.32 3mc4B1 PHE 142 HZ 0.06 0.00 -0.10 -0.04 7.32 7.24 3mc4B1 GLN 143 H 0.06 0.27 -0.24 -0.55 8.47 8.01 3mc4B1 GLN 143 HA 0.04 0.37 0.31 -0.75 4.36 4.32 3mc4B1 GLN 143 HB2 0.08 0.09 -0.13 -0.04 2.15 2.15 3mc4B1 GLN 143 HB3 0.05 -0.20 0.25 -0.04 2.02 2.08 3mc4B1 GLN 143 HG2 0.04 -0.08 -0.03 -0.04 2.40 2.28 3mc4B1 GLN 143 HG3 0.03 0.16 -0.00 -0.04 2.39 2.54 3mc4B1 GLN 143 HE21 0.05 0.10 -0.11 -0.04 6.97 6.97 3mc4B1 GLN 143 HE22 0.02 0.22 -0.05 -0.04 7.69 7.84 3mc4B1 THR 144 H 0.11 0.27 -0.38 -0.55 8.28 7.73 3mc4B1 THR 144 HA 0.05 0.25 0.76 -0.75 4.39 4.69 3mc4B1 THR 144 HB 0.07 -0.03 -0.19 -0.04 4.32 4.13 3mc4B1 THR 144 HG23 0.09 0.07 -0.25 -0.04 1.22 1.08 3mc4B1 ASP 145 H 0.01 0.89 0.12 -0.55 8.40 8.87 3mc4B1 ASP 145 HA 0.00 0.14 0.77 -0.75 4.63 4.79 3mc4B1 ASP 145 HB2 -0.01 0.01 -0.03 -0.04 2.71 2.64 3mc4B1 ASP 145 HB3 -0.01 0.04 0.22 -0.04 2.70 2.92 3mc4B1 ILE 146 H 0.02 0.29 -0.04 -0.55 8.25 7.97 3mc4B1 ILE 146 HA -0.04 0.12 0.82 -0.75 4.18 4.32 3mc4B1 ILE 146 HB 0.03 -0.01 -0.02 -0.04 1.89 1.85 3mc4B1 ILE 146 HG12 -0.08 0.02 -0.25 -0.04 1.49 1.13 3mc4B1 ILE 146 HG13 -0.01 -0.10 -0.53 -0.04 1.21 0.53 3mc4B1 ILE 146 HG23 -0.40 0.03 -0.22 -0.04 0.93 0.30 3mc4B1 ILE 146 HD13 -0.01 0.01 -0.22 -0.04 0.88 0.61 3mc4B1 HIS 147 H 0.05 0.66 0.13 -0.55 8.41 8.71 3mc4B1 HIS 147 HA -0.00 0.09 0.46 -0.75 4.63 4.42 3mc4B1 HIS 147 HB2 -0.06 0.05 0.09 -0.04 3.26 3.30 3mc4B1 HIS 147 HB3 -0.05 -0.01 -0.17 -0.04 3.20 2.93 3mc4B1 HIS 147 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 3mc4B1 HIS 147 HE1 -0.10 0.04 -0.02 -0.04 7.75 7.63 3mc4B1 PRO 148 HA 0.10 0.11 0.06 -0.51 4.44 4.20 3mc4B1 PRO 148 HB2 -0.66 0.01 -0.05 -0.04 2.28 1.53 3mc4B1 PRO 148 HB3 -0.10 0.01 -0.14 -0.04 2.02 1.75 3mc4B1 PRO 148 HG2 -0.05 -0.03 -0.07 -0.04 2.03 1.83 3mc4B1 PRO 148 HG3 -0.03 0.12 -0.06 -0.04 2.03 2.02 3mc4B1 PRO 148 HD2 -1.17 0.04 0.15 -0.04 3.68 2.65 3mc4B1 PRO 148 HD3 -0.28 0.18 0.24 -0.04 3.65 3.75 3mc4B1 ALA 149 H 0.40 -0.05 -0.47 -0.55 8.40 7.73 3mc4B1 ALA 149 HA 0.16 0.10 0.51 -0.75 4.34 4.35 3mc4B1 ALA 149 HB3 -0.01 -0.04 0.05 -0.04 1.41 1.37 3mc4B1 ALA 150 H 0.19 0.35 -0.21 -0.55 8.40 8.18 3mc4B1 ALA 150 HA 0.02 0.20 0.45 -0.75 4.34 4.27 3mc4B1 ALA 150 HB3 -0.12 -0.02 -0.14 -0.04 1.41 1.09 3mc4B1 ARG 151 H -0.02 0.49 0.22 -0.55 8.46 8.60 3mc4B1 ARG 151 HA -0.16 0.14 0.82 -0.75 4.34 4.39 3mc4B1 ARG 151 HB2 0.00 0.01 0.14 -0.04 1.90 2.01 3mc4B1 ARG 151 HB3 -0.02 -0.08 -0.07 -0.04 1.80 1.60 3mc4B1 ARG 151 HG2 -0.09 -0.05 -0.04 -0.04 1.67 1.45 3mc4B1 ARG 151 HG3 -0.02 0.23 -0.37 -0.04 1.67 1.46 3mc4B1 ARG 151 HD2 0.07 -0.10 -0.05 -0.04 3.22 3.10 3mc4B1 ARG 151 HD3 0.15 -0.02 -0.05 -0.04 3.22 3.26 3mc4B1 LEU 152 H -0.01 0.23 0.06 -0.55 8.37 8.10 3mc4B1 LEU 152 HA -0.01 0.15 0.97 -0.75 4.35 4.71 3mc4B1 LEU 152 HB2 0.07 -0.03 0.05 -0.04 1.64 1.69 3mc4B1 LEU 152 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 3mc4B1 LEU 152 HG -0.26 -0.01 -0.43 -0.04 1.64 0.90 3mc4B1 LEU 152 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.62 3mc4B1 LEU 152 HD23 -0.12 0.03 -0.23 -0.04 0.89 0.53 3mc4B1 GLY 153 H 0.02 0.73 0.16 -0.55 8.43 8.79 3mc4B1 GLY 153 HA2 0.05 0.02 0.42 -0.51 4.01 3.99 3mc4B1 GLY 153 HA3 0.04 -0.05 0.10 -0.51 4.01 3.59 3mc4B1 SER 154 H 0.05 0.05 0.12 -0.55 8.46 8.14 3mc4B1 SER 154 HA 0.06 0.17 0.59 -0.75 4.49 4.56 3mc4B1 SER 154 HB2 -0.01 -0.04 0.13 -0.04 3.95 3.99 3mc4B1 SER 154 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 3mc4B1 GLY 155 H 0.03 0.14 0.05 -0.55 8.43 8.10 3mc4B1 GLY 155 HA2 0.04 0.15 0.07 -0.51 4.01 3.76 3mc4B1 GLY 155 HA3 0.04 0.03 0.52 -0.51 4.01 4.09 3mc4B1 LEU 156 H 0.09 0.02 -0.17 -0.55 8.37 7.76 3mc4B1 LEU 156 HA 0.10 0.34 0.60 -0.75 4.35 4.63 3mc4B1 LEU 156 HB2 0.06 0.11 -0.19 -0.04 1.64 1.58 3mc4B1 LEU 156 HB3 0.09 -0.07 -0.01 -0.04 1.64 1.61 3mc4B1 LEU 156 HG 0.07 -0.09 -0.46 -0.04 1.64 1.12 3mc4B1 LEU 156 HD13 0.03 0.05 -0.18 -0.04 0.93 0.79 3mc4B1 LEU 156 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 3mc4B1 PHE 157 H 0.18 0.62 0.25 -0.55 8.34 8.84 3mc4B1 PHE 157 HA 0.05 0.05 0.71 -0.75 4.62 4.68 3mc4B1 PHE 157 HB2 0.03 0.04 -0.21 -0.04 3.15 2.97 3mc4B1 PHE 157 HB3 0.02 0.04 0.14 -0.04 3.06 3.22 3mc4B1 PHE 157 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 3mc4B1 PHE 157 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 3mc4B1 PHE 157 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.15 3mc4B1 LEU 158 H 0.18 0.17 -0.09 -0.55 8.37 8.08 3mc4B1 LEU 158 HA -0.13 0.33 0.89 -0.75 4.35 4.69 3mc4B1 LEU 158 HB2 0.03 -0.02 -0.04 -0.04 1.64 1.58 3mc4B1 LEU 158 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.52 3mc4B1 LEU 158 HG -0.02 0.08 -0.08 -0.04 1.64 1.57 3mc4B1 LEU 158 HD13 -0.00 0.02 -0.24 -0.04 0.93 0.66 3mc4B1 LEU 158 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 3mc4B1 ASP 159 H -0.47 0.76 0.11 -0.55 8.40 8.25 3mc4B1 ASP 159 HA -0.39 0.01 0.55 -0.75 4.63 4.05 3mc4B1 ASP 159 HB2 -1.77 0.04 -0.06 -0.04 2.71 0.87 3mc4B1 ASP 159 HB3 -0.41 0.02 0.09 -0.04 2.70 2.35 3mc4B1 HIS 160 H -0.21 0.14 0.18 -0.55 8.41 7.97 3mc4B1 HIS 160 HA 0.03 0.03 0.45 -0.75 4.63 4.38 3mc4B1 HIS 160 HB2 0.13 0.00 0.29 -0.04 3.26 3.65 3mc4B1 HIS 160 HB3 -0.11 0.03 0.08 -0.04 3.20 3.16 3mc4B1 HIS 160 HD2 0.22 0.03 -0.12 -0.04 6.97 7.05 3mc4B1 HIS 160 HE1 0.07 0.03 0.00 -0.04 7.75 7.81 3mc4B1 ALA 161 H 0.18 0.44 -0.16 -0.55 8.40 8.31 3mc4B1 ALA 161 HA 0.05 0.08 0.00 -0.75 4.34 3.73 3mc4B1 ALA 161 HB3 0.04 0.06 -0.39 -0.04 1.41 1.08 3mc4B1 THR 162 H 0.11 0.28 -0.15 -0.55 8.28 7.96 3mc4B1 THR 162 HA 0.08 0.17 0.40 -0.75 4.39 4.29 3mc4B1 THR 162 HB 0.05 -0.11 0.10 -0.04 4.32 4.32 3mc4B1 THR 162 HG23 0.04 0.02 -0.04 -0.04 1.22 1.19 3mc4B1 GLY 163 H 0.05 0.59 0.41 -0.55 8.43 8.94 3mc4B1 GLY 163 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 3mc4B1 GLY 163 HA3 0.04 -0.02 0.53 -0.51 4.01 4.06 3mc4B1 LEU 164 H 0.04 0.52 -0.04 -0.55 8.37 8.35 3mc4B1 LEU 164 HA 0.00 0.23 0.59 -0.75 4.35 4.41 3mc4B1 LEU 164 HB2 0.02 0.03 0.08 -0.04 1.64 1.72 3mc4B1 LEU 164 HB3 0.02 -0.11 0.09 -0.04 1.64 1.60 3mc4B1 LEU 164 HG -0.02 -0.04 -0.40 -0.04 1.64 1.14 3mc4B1 LEU 164 HD13 -0.03 0.07 -0.09 -0.04 0.93 0.84 3mc4B1 LEU 164 HD23 -0.01 -0.03 -0.17 -0.04 0.89 0.63 3mc4B1 VAL 165 H -0.02 0.62 0.37 -0.55 8.24 8.66 3mc4B1 VAL 165 HA -0.02 0.20 0.85 -0.75 4.13 4.40 3mc4B1 VAL 165 HB -0.02 -0.03 0.17 -0.04 2.12 2.20 3mc4B1 VAL 165 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 3mc4B1 VAL 165 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 3mc4B1 VAL 166 H -0.05 0.84 0.29 -0.55 8.24 8.77 3mc4B1 VAL 166 HA -0.10 0.20 1.04 -0.75 4.13 4.51 3mc4B1 VAL 166 HB -0.09 -0.09 0.11 -0.04 2.12 2.00 3mc4B1 VAL 166 HG13 -0.11 0.03 -0.13 -0.04 0.97 0.71 3mc4B1 VAL 166 HG23 -0.07 -0.01 -0.27 -0.04 0.95 0.56 3mc4B1 GLY 167 H -0.26 0.73 0.33 -0.55 8.43 8.69 3mc4B1 GLY 167 HA2 -0.35 0.03 0.45 -0.51 4.01 3.63 3mc4B1 GLY 167 HA3 -1.21 0.03 0.35 -0.51 4.01 2.67 3mc4B1 GLU 168 H -0.25 0.14 0.14 -0.55 8.60 8.08 3mc4B1 GLU 168 HA -0.32 -0.00 0.22 -0.75 4.29 3.44 3mc4B1 GLU 168 HB2 -0.90 -0.02 0.10 -0.04 2.09 1.23 3mc4B1 GLU 168 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 3mc4B1 GLU 168 HG2 -0.07 0.07 -0.33 -0.04 2.34 1.97 3mc4B1 GLU 168 HG3 -0.32 -0.03 -0.04 -0.04 2.34 1.91 3mc4B1 THR 169 H 0.59 -0.02 -0.35 -0.55 8.28 7.95 3mc4B1 THR 169 HA 0.06 0.30 0.71 -0.75 4.39 4.71 3mc4B1 THR 169 HB 0.03 0.04 0.13 -0.04 4.32 4.47 3mc4B1 THR 169 HG23 0.00 0.04 -0.18 -0.04 1.22 1.04 3mc4B1 ALA 170 H 0.04 0.30 -0.27 -0.55 8.40 7.92 3mc4B1 ALA 170 HA 0.05 0.34 0.43 -0.75 4.34 4.41 3mc4B1 ALA 170 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 3mc4B1 VAL 171 H 0.01 0.56 0.36 -0.55 8.24 8.62 3mc4B1 VAL 171 HA -0.00 0.21 0.91 -0.75 4.13 4.50 3mc4B1 VAL 171 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 3mc4B1 VAL 171 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.78 3mc4B1 VAL 171 HG23 0.03 0.04 -0.21 -0.04 0.95 0.76 3mc4B1 VAL 172 H -0.01 0.73 0.29 -0.55 8.24 8.70 3mc4B1 VAL 172 HA 0.00 0.14 0.93 -0.75 4.13 4.46 3mc4B1 VAL 172 HB -0.02 -0.08 0.19 -0.04 2.12 2.17 3mc4B1 VAL 172 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 3mc4B1 VAL 172 HG23 -0.03 0.00 -0.22 -0.04 0.95 0.67 3mc4B1 GLU 173 H 0.02 0.75 0.14 -0.55 8.60 8.96 3mc4B1 GLU 173 HA 0.03 0.04 0.54 -0.75 4.29 4.14 3mc4B1 GLU 173 HB2 0.02 0.13 0.01 -0.04 2.09 2.22 3mc4B1 GLU 173 HB3 0.03 -0.16 0.17 -0.04 1.99 1.99 3mc4B1 GLU 173 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 3mc4B1 GLU 173 HG3 0.02 0.11 -0.10 -0.04 2.34 2.34 3mc4B1 ASP 174 H 0.03 0.05 0.14 -0.55 8.40 8.07 3mc4B1 ASP 174 HA 0.04 0.16 0.40 -0.75 4.63 4.48 3mc4B1 ASP 174 HB2 0.04 -0.03 0.06 -0.04 2.71 2.74 3mc4B1 ASP 174 HB3 0.04 0.07 0.03 -0.04 2.70 2.79 3mc4B1 ASN 175 H 0.05 0.59 0.22 -0.55 8.53 8.84 3mc4B1 ASN 175 HA 0.06 0.33 0.41 -0.75 4.76 4.80 3mc4B1 ASN 175 HB2 0.04 0.01 0.13 -0.04 2.88 3.03 3mc4B1 ASN 175 HB3 0.05 0.04 0.18 -0.04 2.79 3.01 3mc4B1 ASN 175 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.90 3mc4B1 ASN 175 HD22 0.04 0.04 -0.14 -0.04 7.74 7.63 3mc4B1 VAL 176 H 0.06 0.10 -0.16 -0.55 8.24 7.69 3mc4B1 VAL 176 HA 0.05 0.31 0.69 -0.75 4.13 4.42 3mc4B1 VAL 176 HB 0.03 -0.08 -0.10 -0.04 2.12 1.93 3mc4B1 VAL 176 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 3mc4B1 VAL 176 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.63 3mc4B1 SER 177 H 0.04 0.66 0.34 -0.55 8.46 8.96 3mc4B1 SER 177 HA 0.06 0.12 0.96 -0.75 4.49 4.88 3mc4B1 SER 177 HB2 0.06 -0.03 0.14 -0.04 3.95 4.08 3mc4B1 SER 177 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 3mc4B1 ILE 178 H -0.12 0.82 0.38 -0.55 8.25 8.77 3mc4B1 ILE 178 HA -0.06 0.19 0.99 -0.75 4.18 4.55 3mc4B1 ILE 178 HB -0.05 -0.08 0.07 -0.04 1.89 1.79 3mc4B1 ILE 178 HG12 -0.02 0.10 -0.19 -0.04 1.49 1.34 3mc4B1 ILE 178 HG13 -0.02 -0.12 -0.63 -0.04 1.21 0.40 3mc4B1 ILE 178 HG23 -0.05 0.06 -0.04 -0.04 0.93 0.87 3mc4B1 ILE 178 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 3mc4B1 LEU 179 H -0.09 0.66 0.24 -0.55 8.37 8.63 3mc4B1 LEU 179 HA -0.08 0.13 0.88 -0.75 4.35 4.52 3mc4B1 LEU 179 HB2 -0.16 0.09 -0.09 -0.04 1.64 1.44 3mc4B1 LEU 179 HB3 -0.36 -0.04 0.11 -0.04 1.64 1.31 3mc4B1 LEU 179 HG -0.06 -0.11 0.06 -0.04 1.64 1.48 3mc4B1 LEU 179 HD13 0.16 0.01 0.05 -0.04 0.93 1.11 3mc4B1 LEU 179 HD23 -0.09 0.04 -0.22 -0.04 0.89 0.58 3mc4B1 HIS 180 H 0.24 0.15 0.23 -0.55 8.41 8.49 3mc4B1 HIS 180 HA 0.01 0.05 0.30 -0.75 4.63 4.24 3mc4B1 HIS 180 HB2 0.02 0.27 -0.01 -0.04 3.26 3.50 3mc4B1 HIS 180 HB3 0.07 -0.19 -0.01 -0.04 3.20 3.03 3mc4B1 HIS 180 HD2 -0.02 0.08 -0.15 -0.04 6.97 6.83 3mc4B1 HIS 180 HE1 -0.06 0.01 0.03 -0.04 7.75 7.68 3mc4B1 GLY 181 H 0.08 0.50 -0.05 -0.55 8.43 8.41 3mc4B1 GLY 181 HA2 0.03 0.11 0.26 -0.51 4.01 3.90 3mc4B1 GLY 181 HA3 0.01 -0.07 0.31 -0.51 4.01 3.76 3mc4B1 VAL 182 H -0.02 0.11 -0.42 -0.55 8.24 7.35 3mc4B1 VAL 182 HA -0.04 0.28 0.46 -0.75 4.13 4.09 3mc4B1 VAL 182 HB -0.04 -0.03 0.02 -0.04 2.12 2.03 3mc4B1 VAL 182 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 3mc4B1 VAL 182 HG23 -0.07 -0.03 -0.11 -0.04 0.95 0.70 3mc4B1 THR 183 H -0.02 0.56 0.34 -0.55 8.28 8.61 3mc4B1 THR 183 HA -0.02 0.24 1.07 -0.75 4.39 4.92 3mc4B1 THR 183 HB -0.01 -0.05 0.22 -0.04 4.32 4.43 3mc4B1 THR 183 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 3mc4B1 LEU 184 H -0.04 0.84 0.30 -0.55 8.37 8.92 3mc4B1 LEU 184 HA -0.01 0.25 0.91 -0.75 4.35 4.75 3mc4B1 LEU 184 HB2 -0.06 -0.11 0.34 -0.04 1.64 1.77 3mc4B1 LEU 184 HB3 -0.03 0.02 0.15 -0.04 1.64 1.75 3mc4B1 LEU 184 HG -0.03 0.01 -0.16 -0.04 1.64 1.41 3mc4B1 LEU 184 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3mc4B1 LEU 184 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 3mc4B1 GLY 185 H 0.01 0.65 0.11 -0.55 8.43 8.65 3mc4B1 GLY 185 HA2 -0.08 0.04 0.68 -0.51 4.01 4.13 3mc4B1 GLY 185 HA3 0.00 -0.01 0.19 -0.51 4.01 3.68 3mc4B1 GLY 186 H 0.08 0.19 0.16 -0.55 8.43 8.31 3mc4B1 GLY 186 HA2 0.09 0.27 0.74 -0.51 4.01 4.61 3mc4B1 GLY 186 HA3 0.13 0.01 0.20 -0.51 4.01 3.84 3mc4B1 THR 187 H 0.00 0.18 0.13 -0.55 8.28 8.04 3mc4B1 THR 187 HA -0.00 0.06 0.21 -0.75 4.39 3.91 3mc4B1 GLY 192 HA2 -0.02 -0.02 0.10 -0.51 4.01 3.55 3mc4B1 GLY 192 HA3 -0.03 -0.07 0.20 -0.51 4.01 3.60 3mc4B1 ASP 193 H -0.03 0.10 0.06 -0.55 8.40 7.98 3mc4B1 ASP 193 HA -0.05 0.02 0.50 -0.75 4.63 4.34 3mc4B1 ASP 193 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.78 3mc4B1 ASP 193 HB3 -0.02 0.00 0.18 -0.04 2.70 2.82 3mc4B1 ARG 194 H -0.21 0.04 0.17 -0.55 8.46 7.91 3mc4B1 ARG 194 HA -0.12 0.11 0.82 -0.75 4.34 4.40 3mc4B1 ARG 194 HB2 -0.20 -0.13 -2.84 -0.04 1.90 -1.32 3mc4B1 ARG 194 HB3 -0.17 0.10 -0.30 -0.04 1.80 1.40 3mc4B1 ARG 194 HG2 -0.56 0.12 -0.05 -0.04 1.67 1.14 3mc4B1 ARG 194 HG3 -1.07 -0.13 -0.35 -0.04 1.67 0.09 3mc4B1 ARG 194 HD2 -0.14 -0.10 0.02 -0.04 3.22 2.96 3mc4B1 ARG 194 HD3 -0.14 0.25 -0.00 -0.04 3.22 3.28 3mc4B1 HIS 195 H -0.06 0.14 -0.03 -0.55 8.41 7.91 3mc4B1 HIS 195 HA -0.01 0.36 0.70 -0.75 4.63 4.93 3mc4B1 HIS 195 HB2 -0.02 -0.09 -0.42 -0.04 3.26 2.69 3mc4B1 HIS 195 HB3 -0.02 0.17 -0.12 -0.04 3.20 3.18 3mc4B1 HIS 195 HD2 -0.02 0.10 -0.60 -0.04 6.97 6.41 3mc4B1 HIS 195 HE1 -0.08 0.02 -0.00 -0.04 7.75 7.65 3mc4B1 PRO 196 HA 0.03 0.16 0.30 -0.51 4.44 4.43 3mc4B1 PRO 196 HB2 0.02 -0.08 -0.08 -0.04 2.28 2.09 3mc4B1 PRO 196 HB3 0.02 0.02 -0.08 -0.04 2.02 1.94 3mc4B1 PRO 196 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 3mc4B1 PRO 196 HG3 0.03 0.09 -0.23 -0.04 2.03 1.88 3mc4B1 PRO 196 HD2 0.05 -0.04 -0.08 -0.04 3.68 3.57 3mc4B1 PRO 196 HD3 0.11 0.36 0.23 -0.04 3.65 4.31 3mc4B1 LYS 197 H 0.02 0.57 0.32 -0.55 8.42 8.77 3mc4B1 LYS 197 HA 0.02 0.23 1.01 -0.75 4.32 4.82 3mc4B1 LYS 197 HB2 0.02 -0.12 0.08 -0.04 1.87 1.81 3mc4B1 LYS 197 HB3 0.02 -0.02 0.01 -0.04 1.79 1.75 3mc4B1 LYS 197 HG2 0.02 0.04 -0.15 -0.04 1.46 1.33 3mc4B1 LYS 197 HG3 0.02 -0.07 -0.09 -0.04 1.46 1.28 3mc4B1 LYS 197 HD2 0.02 -0.07 -0.02 -0.04 1.69 1.58 3mc4B1 LYS 197 HD3 0.03 0.20 -0.26 -0.04 1.68 1.61 3mc4B1 LYS 197 HE2 0.02 -0.12 -0.08 -0.04 2.99 2.77 3mc4B1 LYS 197 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 3mc4B1 ILE 198 H 0.01 0.80 0.29 -0.55 8.25 8.80 3mc4B1 ILE 198 HA 0.01 0.11 1.00 -0.75 4.18 4.55 3mc4B1 ILE 198 HB 0.01 -0.09 0.24 -0.04 1.89 2.01 3mc4B1 ILE 198 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 3mc4B1 ILE 198 HG13 -0.00 -0.01 -0.07 -0.04 1.21 1.09 3mc4B1 ILE 198 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 3mc4B1 ILE 198 HD13 0.00 0.01 -0.15 -0.04 0.88 0.70 3mc4B1 ARG 199 H 0.02 0.60 0.18 -0.55 8.46 8.71 3mc4B1 ARG 199 HA 0.02 -0.02 0.45 -0.75 4.34 4.04 3mc4B1 ARG 199 HB2 0.03 0.20 -0.14 -0.04 1.90 1.95 3mc4B1 ARG 199 HB3 0.02 -0.13 0.08 -0.04 1.80 1.74 3mc4B1 ARG 199 HG2 0.02 0.08 -0.13 -0.04 1.67 1.59 3mc4B1 ARG 199 HG3 0.02 -0.09 -0.04 -0.04 1.67 1.52 3mc4B1 ARG 199 HD2 0.02 -0.08 0.03 -0.04 3.22 3.15 3mc4B1 ARG 199 HD3 0.02 0.02 -0.19 -0.04 3.22 3.03 3mc4B1 GLN 200 H 0.02 0.00 0.13 -0.55 8.47 8.08 3mc4B1 GLN 200 HA 0.03 0.23 0.21 -0.75 4.36 4.07 3mc4B1 GLN 200 HB2 0.03 0.06 0.12 -0.04 2.15 2.31 3mc4B1 GLN 200 HB3 0.02 -0.12 0.18 -0.04 2.02 2.06 3mc4B1 GLN 200 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 3mc4B1 GLN 200 HG3 0.03 -0.07 -0.02 -0.04 2.39 2.29 3mc4B1 GLN 200 HE21 0.03 0.02 -0.10 -0.04 6.97 6.88 3mc4B1 GLN 200 HE22 0.03 -0.07 -0.24 -0.04 7.69 7.38 3mc4B1 GLY 201 H 0.04 0.36 -0.02 -0.55 8.43 8.27 3mc4B1 GLY 201 HA2 0.04 0.24 0.40 -0.51 4.01 4.18 3mc4B1 GLY 201 HA3 0.04 -0.07 0.28 -0.51 4.01 3.74 3mc4B1 VAL 202 H 0.03 0.16 -0.31 -0.55 8.24 7.57 3mc4B1 VAL 202 HA 0.03 0.41 0.71 -0.75 4.13 4.52 3mc4B1 VAL 202 HB 0.02 -0.11 0.01 -0.04 2.12 2.00 3mc4B1 VAL 202 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.67 3mc4B1 VAL 202 HG23 0.03 0.03 -0.10 -0.04 0.95 0.86 3mc4B1 LEU 203 H 0.02 0.61 0.47 -0.55 8.37 8.92 3mc4B1 LEU 203 HA 0.02 0.18 1.03 -0.75 4.35 4.82 3mc4B1 LEU 203 HB2 0.03 0.05 0.09 -0.04 1.64 1.78 3mc4B1 LEU 203 HB3 0.02 -0.03 0.21 -0.04 1.64 1.80 3mc4B1 LEU 203 HG 0.00 -0.07 -0.34 -0.04 1.64 1.19 3mc4B1 LEU 203 HD13 0.01 0.02 -0.06 -0.04 0.93 0.85 3mc4B1 LEU 203 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 3mc4B1 ILE 204 H -0.02 0.69 0.25 -0.55 8.25 8.63 3mc4B1 ILE 204 HA -0.02 0.10 1.12 -0.75 4.18 4.63 3mc4B1 ILE 204 HB -0.03 -0.06 0.26 -0.04 1.89 2.01 3mc4B1 ILE 204 HG12 -0.01 0.02 -0.17 -0.04 1.49 1.29 3mc4B1 ILE 204 HG13 -0.01 0.01 -0.31 -0.04 1.21 0.86 3mc4B1 ILE 204 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 3mc4B1 ILE 204 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 3mc4B1 GLY 205 H -0.03 0.67 0.17 -0.55 8.43 8.70 3mc4B1 GLY 205 HA2 -0.06 0.00 0.34 -0.51 4.01 3.78 3mc4B1 GLY 205 HA3 -0.04 -0.02 0.30 -0.51 4.01 3.73 3mc4B1 ALA 206 H -0.11 0.05 0.19 -0.55 8.40 7.99 3mc4B1 ALA 206 HA -0.31 0.27 0.21 -0.75 4.34 3.76 3mc4B1 ALA 206 HB3 -0.44 -0.01 0.10 -0.04 1.41 1.02 3mc4B1 GLY 207 H -0.14 0.50 0.11 -0.55 8.43 8.35 3mc4B1 GLY 207 HA2 -0.03 0.16 0.31 -0.51 4.01 3.93 3mc4B1 GLY 207 HA3 -0.04 0.00 0.48 -0.51 4.01 3.94 3mc4B1 ALA 208 H -0.06 0.26 -0.30 -0.55 8.40 7.75 3mc4B1 ALA 208 HA -0.02 0.15 0.13 -0.75 4.34 3.83 3mc4B1 ALA 208 HB3 -0.03 -0.01 -0.10 -0.04 1.41 1.22 3mc4B1 LYS 209 H -0.01 0.72 0.33 -0.55 8.42 8.90 3mc4B1 LYS 209 HA -0.01 0.13 1.13 -0.75 4.32 4.81 3mc4B1 LYS 209 HB2 -0.01 -0.01 0.27 -0.04 1.87 2.08 3mc4B1 LYS 209 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 3mc4B1 LYS 209 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.36 3mc4B1 LYS 209 HG3 -0.01 0.06 -0.08 -0.04 1.46 1.39 3mc4B1 LYS 209 HD2 -0.01 0.19 0.07 -0.04 1.69 1.89 3mc4B1 LYS 209 HD3 -0.00 -0.10 0.03 -0.04 1.68 1.56 3mc4B1 LYS 209 HE2 -0.00 -0.11 0.01 -0.04 2.99 2.84 3mc4B1 LYS 209 HE3 -0.01 0.11 0.02 -0.04 2.99 3.07 3mc4B1 ILE 210 H -0.01 0.76 0.28 -0.55 8.25 8.74 3mc4B1 ILE 210 HA 0.00 0.16 0.99 -0.75 4.18 4.58 3mc4B1 ILE 210 HB -0.00 0.04 0.22 -0.04 1.89 2.11 3mc4B1 ILE 210 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.30 3mc4B1 ILE 210 HG13 -0.00 -0.01 -0.27 -0.04 1.21 0.89 3mc4B1 ILE 210 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 3mc4B1 ILE 210 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.59 3mc4B1 LEU 211 H 0.01 0.67 0.21 -0.55 8.37 8.71 3mc4B1 LEU 211 HA 0.04 0.19 0.63 -0.75 4.35 4.44 3mc4B1 LEU 211 HB2 0.01 0.04 -0.05 -0.04 1.64 1.60 3mc4B1 LEU 211 HB3 0.02 -0.03 -0.34 -0.04 1.64 1.25 3mc4B1 LEU 211 HG 0.01 -0.04 -0.44 -0.04 1.64 1.13 3mc4B1 LEU 211 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 3mc4B1 LEU 211 HD23 0.02 0.03 -0.29 -0.04 0.89 0.61 3mc4B1 GLY 212 H 0.06 0.58 0.41 -0.55 8.43 8.93 3mc4B1 GLY 212 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 3mc4B1 GLY 212 HA3 0.00 0.16 0.58 -0.51 4.01 4.24 3mc4B1 ASN 213 H -0.02 0.14 -0.05 -0.55 8.53 8.05 3mc4B1 ASN 213 HA 0.00 0.25 0.27 -0.75 4.76 4.53 3mc4B1 ASN 213 HB2 -0.04 0.07 -0.05 -0.04 2.88 2.82 3mc4B1 ASN 213 HB3 -0.02 -0.04 0.16 -0.04 2.79 2.86 3mc4B1 ASN 213 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.88 3mc4B1 ASN 213 HD22 -0.02 0.07 0.03 -0.04 7.74 7.79 3mc4B1 ILE 214 H 0.01 0.57 -0.27 -0.55 8.25 8.01 3mc4B1 ILE 214 HA 0.01 0.12 0.69 -0.75 4.18 4.25 3mc4B1 ILE 214 HB 0.01 -0.11 -0.14 -0.04 1.89 1.61 3mc4B1 ILE 214 HG12 0.01 0.12 -0.40 -0.04 1.49 1.18 3mc4B1 ILE 214 HG13 0.01 -0.04 -0.58 -0.04 1.21 0.56 3mc4B1 ILE 214 HG23 0.00 0.01 -0.41 -0.04 0.93 0.49 3mc4B1 ILE 214 HD13 0.01 0.03 -0.49 -0.04 0.88 0.39 3mc4B1 GLN 215 H 0.01 0.10 0.11 -0.55 8.47 8.15 3mc4B1 GLN 215 HA 0.02 0.35 1.10 -0.75 4.36 5.07 3mc4B1 GLN 215 HB2 0.02 0.10 0.02 -0.04 2.15 2.25 3mc4B1 GLN 215 HB3 0.02 -0.04 -0.06 -0.04 2.02 1.90 3mc4B1 GLN 215 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 3mc4B1 GLN 215 HG3 0.02 0.01 -0.24 -0.04 2.39 2.14 3mc4B1 GLN 215 HE21 0.03 -0.05 -0.08 -0.04 6.97 6.83 3mc4B1 GLN 215 HE22 0.04 0.03 -0.14 -0.04 7.69 7.57 3mc4B1 VAL 216 H 0.02 0.54 0.28 -0.55 8.24 8.53 3mc4B1 VAL 216 HA 0.02 0.06 0.92 -0.75 4.13 4.37 3mc4B1 VAL 216 HB 0.01 -0.08 0.18 -0.04 2.12 2.20 3mc4B1 VAL 216 HG13 0.01 0.06 -0.20 -0.04 0.97 0.81 3mc4B1 VAL 216 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3mc4B1 GLY 217 H 0.03 0.81 0.04 -0.55 8.43 8.77 3mc4B1 GLY 217 HA2 0.05 -0.10 0.14 -0.51 4.01 3.59 3mc4B1 GLY 217 HA3 0.09 -0.07 -0.02 -0.51 4.01 3.49 3mc4B1 GLN 218 H 0.07 -0.03 0.07 -0.55 8.47 8.03 3mc4B1 GLN 218 HA 0.04 0.29 0.03 -0.75 4.36 3.96 3mc4B1 GLN 218 HB2 0.03 0.26 0.13 -0.04 2.15 2.54 3mc4B1 GLN 218 HB3 0.03 -0.15 0.12 -0.04 2.02 1.97 3mc4B1 GLN 218 HG2 0.01 -0.09 0.12 -0.04 2.40 2.40 3mc4B1 GLN 218 HG3 0.06 0.03 0.11 -0.04 2.39 2.55 3mc4B1 GLN 218 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 3mc4B1 GLN 218 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 3mc4B1 SER 220 HA 0.01 -0.09 0.39 -0.75 4.49 4.05 3mc4B1 SER 220 HB2 0.02 0.12 -0.24 -0.04 3.95 3.81 3mc4B1 SER 220 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 3mc4B1 LYS 221 H 0.00 0.57 0.37 -0.55 8.42 8.81 3mc4B1 LYS 221 HA 0.01 0.34 1.09 -0.75 4.32 5.01 3mc4B1 LYS 221 HB2 0.00 -0.09 0.08 -0.04 1.87 1.82 3mc4B1 LYS 221 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 3mc4B1 LYS 221 HG2 0.02 0.11 -0.12 -0.04 1.46 1.42 3mc4B1 LYS 221 HG3 0.01 -0.04 -0.33 -0.04 1.46 1.06 3mc4B1 LYS 221 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 3mc4B1 LYS 221 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 3mc4B1 LYS 221 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 3mc4B1 LYS 221 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 3mc4B1 ILE 222 H -0.00 0.67 0.38 -0.55 8.25 8.74 3mc4B1 ILE 222 HA -0.01 0.10 0.94 -0.75 4.18 4.47 3mc4B1 ILE 222 HB -0.01 -0.11 0.24 -0.04 1.89 1.97 3mc4B1 ILE 222 HG12 -0.00 0.10 -0.11 -0.04 1.49 1.44 3mc4B1 ILE 222 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 3mc4B1 ILE 222 HG23 -0.01 0.03 -0.17 -0.04 0.93 0.74 3mc4B1 ILE 222 HD13 -0.00 0.02 -0.28 -0.04 0.88 0.58 3mc4B1 ALA 223 H -0.01 0.65 0.28 -0.55 8.40 8.78 3mc4B1 ALA 223 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 3mc4B1 ALA 223 HB3 -0.01 -0.02 0.17 -0.04 1.41 1.51 3mc4B1 ALA 224 H -0.02 0.06 0.18 -0.55 8.40 8.07 3mc4B1 ALA 224 HA -0.04 0.07 0.25 -0.75 4.34 3.86 3mc4B1 ALA 224 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.48 3mc4B1 GLY 225 H -0.04 0.40 0.03 -0.55 8.43 8.28 3mc4B1 GLY 225 HA2 -0.02 0.09 0.19 -0.51 4.01 3.76 3mc4B1 GLY 225 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.72 3mc4B1 SER 226 H -0.02 0.36 -0.46 -0.55 8.46 7.79 3mc4B1 SER 226 HA -0.01 0.07 0.36 -0.75 4.49 4.17 3mc4B1 SER 226 HB2 -0.01 -0.04 -0.10 -0.04 3.95 3.75 3mc4B1 SER 226 HB3 -0.01 -0.02 -0.15 -0.04 3.93 3.71 3mc4B1 VAL 227 H -0.01 0.49 0.23 -0.55 8.24 8.40 3mc4B1 VAL 227 HA -0.00 0.24 0.87 -0.75 4.13 4.49 3mc4B1 VAL 227 HB -0.00 -0.11 0.26 -0.04 2.12 2.22 3mc4B1 VAL 227 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 3mc4B1 VAL 227 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.89 3mc4B1 VAL 228 H -0.00 1.01 0.31 -0.55 8.24 9.01 3mc4B1 VAL 228 HA -0.00 0.04 0.82 -0.75 4.13 4.24 3mc4B1 VAL 228 HB 0.00 -0.01 0.12 -0.04 2.12 2.19 3mc4B1 VAL 228 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 3mc4B1 VAL 228 HG23 -0.00 0.01 -0.25 -0.04 0.95 0.66 3mc4B1 LEU 229 H 0.00 0.16 0.22 -0.55 8.37 8.21 3mc4B1 LEU 229 HA 0.00 0.30 0.85 -0.75 4.35 4.75 3mc4B1 LEU 229 HB2 0.00 0.00 0.03 -0.04 1.64 1.64 3mc4B1 LEU 229 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 3mc4B1 LEU 229 HG 0.00 -0.00 -0.30 -0.04 1.64 1.30 3mc4B1 LEU 229 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 3mc4B1 LEU 229 HD23 0.00 0.04 -0.18 -0.04 0.89 0.71 3mc4B1 LYS 230 H 0.00 0.17 0.02 -0.55 8.42 8.05 3mc4B1 LYS 230 HA 0.00 0.12 0.78 -0.75 4.32 4.47 3mc4B1 SER 231 H 0.01 0.09 0.12 -0.55 8.46 8.12 3mc4B1 SER 231 HA 0.01 0.15 0.30 -0.75 4.49 4.19 3mc4B1 SER 231 HB2 0.01 -0.03 0.11 -0.04 3.95 4.00 3mc4B1 SER 231 HB3 0.02 0.08 0.00 -0.04 3.93 3.99 3mc4B1 VAL 232 H 0.01 0.55 0.41 -0.55 8.24 8.66 3mc4B1 VAL 232 HA 0.00 0.15 0.76 -0.75 4.13 4.29 3mc4B1 VAL 232 HB 0.01 -0.13 0.20 -0.04 2.12 2.15 3mc4B1 VAL 232 HG13 -0.00 0.06 -0.12 -0.04 0.97 0.87 3mc4B1 VAL 232 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 3mc4B1 PRO 233 HA 0.06 0.00 0.48 -0.51 4.44 4.48 3mc4B1 PRO 233 HB2 -0.07 0.14 0.01 -0.04 2.28 2.31 3mc4B1 PRO 233 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 3mc4B1 PRO 233 HG2 -0.05 0.08 -0.05 -0.04 2.03 1.97 3mc4B1 PRO 233 HG3 -0.02 0.01 0.05 -0.04 2.03 2.04 3mc4B1 PRO 233 HD2 -0.01 0.07 0.15 -0.04 3.68 3.85 3mc4B1 PRO 233 HD3 -0.00 0.22 0.22 -0.04 3.65 4.05 3mc4B1 HIS 234 H 0.25 0.02 0.13 -0.55 8.41 8.26 3mc4B1 HIS 234 HA 0.01 0.24 0.17 -0.75 4.63 4.29 3mc4B1 HIS 234 HB2 0.01 0.18 0.13 -0.04 3.26 3.54 3mc4B1 HIS 234 HB3 0.01 -0.17 0.14 -0.04 3.20 3.13 3mc4B1 HIS 234 HD2 0.01 -0.07 0.11 -0.04 6.97 6.97 3mc4B1 HIS 234 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 3mc4B1 ASN 235 H 0.07 0.72 0.42 -0.55 8.53 9.19 3mc4B1 ASN 235 HA 0.00 0.07 0.36 -0.75 4.76 4.44 3mc4B1 ASN 235 HB2 -0.18 0.02 -0.09 -0.04 2.88 2.59 3mc4B1 ASN 235 HB3 -0.03 0.05 0.37 -0.04 2.79 3.14 3mc4B1 ASN 235 HD21 0.25 -0.05 0.00 -0.04 7.03 7.19 3mc4B1 ASN 235 HD22 0.69 -0.08 -0.19 -0.04 7.74 8.12 3mc4B1 VAL 236 H -0.03 0.26 -0.08 -0.55 8.24 7.84 3mc4B1 VAL 236 HA -0.03 0.16 0.95 -0.75 4.13 4.46 3mc4B1 VAL 236 HB -0.03 0.01 0.19 -0.04 2.12 2.25 3mc4B1 VAL 236 HG13 -0.09 0.04 -0.20 -0.04 0.97 0.68 3mc4B1 VAL 236 HG23 -0.03 0.04 -0.20 -0.04 0.95 0.71 3mc4B1 THR 237 H -0.02 0.60 0.27 -0.55 8.28 8.58 3mc4B1 THR 237 HA -0.00 0.29 1.02 -0.75 4.39 4.94 3mc4B1 THR 237 HB -0.01 -0.08 -0.02 -0.04 4.32 4.17 3mc4B1 THR 237 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 3mc4B1 VAL 238 H -0.01 0.62 0.38 -0.55 8.24 8.68 3mc4B1 VAL 238 HA -0.01 0.25 0.87 -0.75 4.13 4.49 3mc4B1 VAL 238 HB -0.01 -0.02 -0.13 -0.04 2.12 1.93 3mc4B1 VAL 238 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 3mc4B1 VAL 238 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.81 3mc4B1 ALA 239 H -0.01 0.59 0.34 -0.55 8.40 8.78 3mc4B1 ALA 239 HA -0.01 0.04 0.58 -0.75 4.34 4.20 3mc4B1 ALA 239 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.33 3mc4B1 GLY 240 H -0.01 0.17 0.02 -0.55 8.43 8.07 3mc4B1 GLY 240 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 3mc4B1 GLY 240 HA3 -0.00 0.22 0.51 -0.51 4.01 4.22 3mc4B1 VAL 241 H -0.00 0.19 0.04 -0.55 8.24 7.92 3mc4B1 VAL 241 HA -0.00 0.07 0.93 -0.75 4.13 4.37 3mc4B1 VAL 241 HB -0.00 -0.03 0.19 -0.04 2.12 2.24 3mc4B1 VAL 241 HG13 -0.00 -0.00 -0.02 -0.04 0.97 0.91 3mc4B1 VAL 241 HG23 -0.00 -0.01 -0.13 -0.04 0.95 0.77 3mc4B1 PRO 242 HA -0.00 0.11 0.48 -0.51 4.44 4.51 3mc4B1 PRO 242 HB2 -0.00 0.08 0.03 -0.04 2.28 2.35 3mc4B1 PRO 242 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 3mc4B1 PRO 242 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 3mc4B1 PRO 242 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.05 3mc4B1 PRO 242 HD2 -0.00 0.07 0.24 -0.04 3.68 3.94 3mc4B1 PRO 242 HD3 -0.00 0.08 0.29 -0.04 3.65 3.98 3mc4B1 ALA 243 H -0.00 0.47 0.27 -0.55 8.40 8.59 3mc4B1 ALA 243 HA -0.00 0.16 -0.03 -0.75 4.34 3.71 3mc4B1 ALA 243 HB3 -0.00 -0.07 -0.08 -0.04 1.41 1.22 3mc4B1 ARG 244 H -0.00 0.59 0.37 -0.55 8.46 8.86 3mc4B1 ARG 244 HA -0.00 0.12 0.73 -0.75 4.34 4.44 3mc4B1 ARG 244 HB2 -0.00 0.02 0.01 -0.04 1.90 1.88 3mc4B1 ARG 244 HB3 -0.00 -0.02 0.11 -0.04 1.80 1.84 3mc4B1 ARG 244 HG2 -0.00 0.12 -0.30 -0.04 1.67 1.44 3mc4B1 ARG 244 HG3 -0.00 -0.04 -0.04 -0.04 1.67 1.55 3mc4B1 ARG 244 HD2 -0.00 -0.07 0.04 -0.04 3.22 3.15 3mc4B1 ARG 244 HD3 -0.00 0.19 0.08 -0.04 3.22 3.45 3mc4B1 ILE 245 H -0.01 0.11 0.17 -0.55 8.25 7.98 3mc4B1 ILE 245 HA -0.01 0.25 0.73 -0.75 4.18 4.40 3mc4B1 ILE 245 HB -0.01 -0.04 0.19 -0.04 1.89 1.99 3mc4B1 ILE 245 HG12 -0.02 0.07 0.01 -0.04 1.49 1.51 3mc4B1 ILE 245 HG13 -0.01 -0.06 0.07 -0.04 1.21 1.17 3mc4B1 ILE 245 HG23 -0.02 0.02 0.03 -0.04 0.93 0.92 3mc4B1 ILE 245 HD13 -0.02 0.00 0.04 -0.04 0.88 0.87 3mc4B1 ILE 246 H -0.01 0.57 0.35 -0.55 8.25 8.62 3mc4B1 ILE 246 HA -0.01 0.19 0.90 -0.75 4.18 4.51 3mc4B1 ILE 246 HB -0.00 -0.04 0.15 -0.04 1.89 1.96 3mc4B1 ILE 246 HG12 -0.01 0.00 -0.23 -0.04 1.49 1.21 3mc4B1 ILE 246 HG13 -0.01 0.02 -0.19 -0.04 1.21 0.99 3mc4B1 ILE 246 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.77 3mc4B1 ILE 246 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.71 3mc4B1 GLY 247 H -0.01 0.23 0.25 -0.55 8.43 8.36 3mc4B1 GLY 247 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 3mc4B1 GLY 247 HA3 -0.01 0.16 0.70 -0.51 4.01 4.35 3mc4B1 GLU 248 H -0.01 0.09 0.20 -0.55 8.60 8.33 3mc4B1 GLU 248 HA -0.03 0.34 1.04 -0.75 4.29 4.89 3mc4B1 GLU 248 HB2 -0.01 -0.07 0.03 -0.04 2.09 1.99 3mc4B1 GLU 248 HB3 -0.02 0.13 0.21 -0.04 1.99 2.26 3mc4B1 GLU 248 HG2 -0.04 0.09 0.05 -0.04 2.34 2.40 3mc4B1 GLU 248 HG3 -0.02 -0.12 0.07 -0.04 2.34 2.23 3mc4B1 THR 249 H -0.02 0.65 0.17 -0.55 8.28 8.53 3mc4B1 THR 249 HA 0.00 0.05 0.44 -0.75 4.39 4.13 3mc4B1 THR 249 HB -0.00 0.03 -0.54 -0.04 4.32 3.77 3mc4B1 THR 249 HG23 0.00 -0.01 -0.43 -0.04 1.22 0.75 3mc4B1 GLY 250 H 0.01 0.24 -0.00 -0.55 8.43 8.13 3mc4B1 GLY 250 HA2 0.03 0.24 0.63 -0.51 4.01 4.40 3mc4B1 GLY 250 HA3 0.02 0.02 0.14 -0.51 4.01 3.69