============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 10 0.840 134.894 211.891 47.781 -99.200 -91.000 TYR 13 0.840 126.462 219.279 47.736 -99.200 -91.000 HIS 21 0.900 115.000 211.403 61.803 -99.200 -91.000 TYR 22 0.840 114.775 215.332 54.252 -99.200 -91.000 PHE 23 1.000 119.644 210.606 55.663 -99.200 -91.000 TYR 34 0.840 144.346 207.321 37.650 -99.200 -91.000 PHE 52 1.000 119.252 206.940 60.193 -99.200 -91.000 TRP 54 1.040 128.201 207.136 59.393 -99.200 -91.000 TRP6 54 1.020 127.236 208.990 58.286 -99.200 -91.000 PHE 65 1.000 138.517 209.551 44.765 -99.200 -91.000 TYR 68 0.840 138.457 198.559 38.013 -99.200 -91.000 TYR 75 0.840 130.404 200.887 33.236 -99.200 -91.000 PHE 80 1.000 133.513 210.569 36.337 -99.200 -91.000 PHE 84 1.000 129.916 206.580 38.401 -99.200 -91.000 TRP 86 1.040 126.808 204.898 43.034 -99.200 -91.000 TRP6 86 1.020 125.581 204.519 45.022 -99.200 -91.000 PHE 92 1.000 120.623 196.714 55.977 -99.200 -91.000 PHE 111 1.000 135.881 212.115 40.353 -99.200 -91.000 TYR 113 0.840 131.284 210.955 44.392 -99.200 -91.000 HIS 114 0.900 124.255 216.698 43.273 -99.200 -91.000 PHE 117 1.000 119.955 205.001 52.911 -99.200 -91.000 PHE 122 1.000 117.018 199.854 58.144 -99.200 -91.000 TRP 136 1.040 129.063 198.791 56.388 -99.200 -91.000 TRP6 136 1.020 127.157 197.501 55.850 -99.200 -91.000 PHE 144 1.000 126.881 190.234 35.802 -99.200 -91.000 PHE 155 1.000 126.150 186.702 49.020 -99.200 -91.000 HIS 165 0.900 130.150 188.612 61.475 -99.200 -91.000 TYR 166 0.840 121.218 193.966 60.405 -99.200 -91.000 PHE 170 1.000 125.831 197.243 50.374 -99.200 -91.000 TYR 174 0.840 128.817 200.121 40.362 -99.200 -91.000 TYR 185 0.840 132.208 186.473 37.130 -99.200 -91.000 HIS 186 0.900 135.795 193.712 37.261 -99.200 -91.000 TYR 187 0.840 135.171 187.862 42.287 -99.200 -91.000 HIS 197 0.900 132.471 208.098 66.709 -99.200 -91.000 TYR 201 0.840 128.516 207.348 66.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p4mB1 SER 6 H 0.07 0.04 0.06 -0.55 8.46 8.07 2p4mB1 VAL 7 H 0.06 0.11 0.10 -0.55 8.24 7.95 2p4mB1 VAL 7 HA 0.02 0.10 0.50 -0.75 4.13 4.00 2p4mB1 VAL 7 HB 0.09 0.04 -0.02 -0.04 2.12 2.18 2p4mB1 VAL 7 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 2p4mB1 VAL 7 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 2p4mB1 ILE 8 H 0.07 -0.00 -0.18 -0.55 8.25 7.59 2p4mB1 ILE 8 HA -0.10 0.16 0.74 -0.75 4.18 4.22 2p4mB1 ILE 8 HB 0.05 -0.06 0.04 -0.04 1.89 1.88 2p4mB1 ILE 8 HG12 -0.09 0.04 -0.13 -0.04 1.49 1.27 2p4mB1 ILE 8 HG13 -0.01 -0.11 -0.26 -0.04 1.21 0.79 2p4mB1 ILE 8 HG23 -0.13 0.04 -0.18 -0.04 0.93 0.61 2p4mB1 ILE 8 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 2p4mB1 ALA 9 H -0.04 0.15 0.04 -0.55 8.40 8.00 2p4mB1 ALA 9 HA 0.07 0.19 0.46 -0.75 4.34 4.31 2p4mB1 ALA 9 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2p4mB1 THR 10 H 0.06 0.14 0.14 -0.55 8.28 8.08 2p4mB1 THR 10 HA 0.27 0.04 0.41 -0.75 4.39 4.35 2p4mB1 THR 10 HB 0.05 -0.02 0.12 -0.04 4.32 4.42 2p4mB1 THR 10 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 2p4mB1 GLN 11 H 0.07 0.08 -0.14 -0.55 8.47 7.93 2p4mB1 GLN 11 HA 0.14 0.32 0.99 -0.75 4.36 5.06 2p4mB1 GLN 11 HB2 0.07 -0.02 -0.03 -0.04 2.15 2.13 2p4mB1 GLN 11 HB3 0.05 -0.07 0.12 -0.04 2.02 2.08 2p4mB1 GLN 11 HG2 0.05 -0.07 -0.03 -0.04 2.40 2.32 2p4mB1 GLN 11 HG3 0.08 0.04 -0.20 -0.04 2.39 2.26 2p4mB1 GLN 11 HE21 0.10 -0.10 0.04 -0.04 6.97 6.97 2p4mB1 GLN 11 HE22 0.10 0.06 0.05 -0.04 7.69 7.86 2p4mB1 MET 12 H 0.25 0.60 0.35 -0.55 8.47 9.11 2p4mB1 MET 12 HA 0.05 0.23 1.03 -0.75 4.52 5.08 2p4mB1 MET 12 HB2 0.29 -0.05 -0.03 -0.04 2.15 2.31 2p4mB1 MET 12 HB3 0.13 0.10 0.06 -0.04 2.03 2.28 2p4mB1 MET 12 HG2 -0.01 0.06 -0.43 -0.04 2.63 2.20 2p4mB1 MET 12 HG3 -0.12 -0.03 -0.12 -0.04 2.56 2.25 2p4mB1 MET 12 HE3 -0.97 -0.00 -0.22 -0.04 2.10 0.86 2p4mB1 THR 13 H 0.08 0.56 0.43 -0.55 8.28 8.79 2p4mB1 THR 13 HA 0.11 0.17 1.01 -0.75 4.39 4.93 2p4mB1 THR 13 HB -0.03 0.10 0.32 -0.04 4.32 4.67 2p4mB1 THR 13 HG23 0.01 -0.02 0.00 -0.04 1.22 1.17 2p4mB1 TYR 14 H -0.20 0.56 0.32 -0.55 8.29 8.42 2p4mB1 TYR 14 HA -0.01 0.18 0.51 -0.75 4.56 4.49 2p4mB1 TYR 14 HB2 -0.36 0.06 -0.01 -0.04 3.06 2.71 2p4mB1 TYR 14 HB3 0.20 0.03 0.04 -0.04 2.98 3.21 2p4mB1 TYR 14 HD2 0.06 0.01 -0.47 -0.04 7.15 6.71 2p4mB1 TYR 14 HE2 -0.25 0.07 -0.20 -0.04 6.85 6.43 2p4mB1 LYS 15 H -0.00 0.64 0.40 -0.55 8.42 8.90 2p4mB1 LYS 15 HA -0.12 0.34 1.14 -0.75 4.32 4.92 2p4mB1 LYS 15 HB2 -0.01 -0.01 0.20 -0.04 1.87 2.00 2p4mB1 LYS 15 HB3 -0.32 0.01 0.05 -0.04 1.79 1.49 2p4mB1 LYS 15 HG2 -0.12 0.09 0.19 -0.04 1.46 1.59 2p4mB1 LYS 15 HG3 -0.04 -0.05 -0.08 -0.04 1.46 1.24 2p4mB1 LYS 15 HD2 0.08 -0.02 0.00 -0.04 1.69 1.71 2p4mB1 LYS 15 HD3 0.05 -0.00 0.02 -0.04 1.68 1.71 2p4mB1 LYS 15 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 2p4mB1 LYS 15 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2p4mB1 VAL 16 H -0.14 0.50 0.34 -0.55 8.24 8.39 2p4mB1 VAL 16 HA 0.09 0.26 1.05 -0.75 4.13 4.78 2p4mB1 VAL 16 HB 0.11 -0.14 0.07 -0.04 2.12 2.12 2p4mB1 VAL 16 HG13 0.21 0.00 -0.22 -0.04 0.97 0.93 2p4mB1 VAL 16 HG23 0.46 0.02 -0.21 -0.04 0.95 1.17 2p4mB1 TYR 17 H 0.08 0.87 0.40 -0.55 8.29 9.09 2p4mB1 TYR 17 HA 0.09 0.21 1.06 -0.75 4.56 5.16 2p4mB1 TYR 17 HB2 0.04 -0.01 0.28 -0.04 3.06 3.33 2p4mB1 TYR 17 HB3 0.13 -0.02 0.12 -0.04 2.98 3.17 2p4mB1 TYR 17 HD2 -0.15 0.04 -0.01 -0.04 7.15 6.99 2p4mB1 TYR 17 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2p4mB1 MET 18 H 0.18 0.77 0.33 -0.55 8.47 9.20 2p4mB1 MET 18 HA 0.13 0.36 1.17 -0.75 4.52 5.43 2p4mB1 MET 18 HB2 0.18 0.01 -0.15 -0.04 2.15 2.15 2p4mB1 MET 18 HB3 0.22 -0.07 0.04 -0.04 2.03 2.19 2p4mB1 MET 18 HG2 0.31 -0.08 -0.35 -0.04 2.63 2.47 2p4mB1 MET 18 HG3 0.18 0.10 -0.11 -0.04 2.56 2.69 2p4mB1 MET 18 HE3 0.14 -0.01 -0.21 -0.04 2.10 1.98 2p4mB1 SER 19 H 0.01 0.66 0.46 -0.55 8.46 9.05 2p4mB1 SER 19 HA -0.46 0.22 0.83 -0.75 4.49 4.33 2p4mB1 SER 19 HB2 -0.12 0.02 0.25 -0.04 3.95 4.06 2p4mB1 SER 19 HB3 -0.01 -0.02 0.10 -0.04 3.93 3.95 2p4mB1 GLY 20 H -1.01 0.50 0.41 -0.55 8.43 7.78 2p4mB1 GLY 20 HA2 -0.06 0.01 0.44 -0.51 4.01 3.89 2p4mB1 GLY 20 HA3 -0.12 0.16 0.79 -0.51 4.01 4.33 2p4mB1 THR 21 H 0.18 0.52 0.38 -0.55 8.28 8.81 2p4mB1 THR 21 HA 0.26 0.45 0.80 -0.75 4.39 5.15 2p4mB1 THR 21 HB 0.17 -0.18 -0.19 -0.04 4.32 4.07 2p4mB1 THR 21 HG23 0.22 0.01 -0.30 -0.04 1.22 1.11 2p4mB1 VAL 22 H 0.27 0.60 0.15 -0.55 8.24 8.71 2p4mB1 VAL 22 HA 0.13 0.28 0.84 -0.75 4.13 4.62 2p4mB1 VAL 22 HB -0.78 0.07 0.06 -0.04 2.12 1.42 2p4mB1 VAL 22 HG13 -0.60 -0.02 -0.21 -0.04 0.97 0.11 2p4mB1 VAL 22 HG23 -0.47 -0.00 -0.25 -0.04 0.95 0.19 2p4mB1 ASN 23 H 0.16 0.59 0.28 -0.55 8.53 9.01 2p4mB1 ASN 23 HA 0.11 -0.05 0.42 -0.75 4.76 4.49 2p4mB1 ASN 23 HB2 0.09 0.15 -0.10 -0.04 2.88 2.98 2p4mB1 ASN 23 HB3 0.10 0.05 0.29 -0.04 2.79 3.19 2p4mB1 ASN 23 HD21 0.14 0.38 0.07 -0.04 7.03 7.58 2p4mB1 ASN 23 HD22 0.09 0.05 0.03 -0.04 7.74 7.86 2p4mB1 GLY 24 H 0.13 0.07 -0.37 -0.55 8.43 7.71 2p4mB1 GLY 24 HA2 0.11 -0.02 0.24 -0.51 4.01 3.83 2p4mB1 GLY 24 HA3 0.11 0.16 0.60 -0.51 4.01 4.37 2p4mB1 HIS 25 H 0.26 0.54 -0.38 -0.55 8.41 8.29 2p4mB1 HIS 25 HA 0.18 0.08 0.70 -0.75 4.63 4.84 2p4mB1 HIS 25 HB2 0.17 0.02 0.08 -0.04 3.26 3.50 2p4mB1 HIS 25 HB3 0.27 -0.00 0.20 -0.04 3.20 3.63 2p4mB1 HIS 25 HD2 0.41 -0.14 -0.23 -0.04 6.97 6.96 2p4mB1 HIS 25 HE1 0.09 -0.03 0.03 -0.04 7.75 7.79 2p4mB1 TYR 26 H 0.03 0.15 0.24 -0.55 8.29 8.16 2p4mB1 TYR 26 HA 0.05 0.25 0.72 -0.75 4.56 4.83 2p4mB1 TYR 26 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.09 2p4mB1 TYR 26 HB3 -0.07 -0.04 0.11 -0.04 2.98 2.94 2p4mB1 TYR 26 HD2 -0.04 -0.04 -0.12 -0.04 7.15 6.91 2p4mB1 TYR 26 HE2 -0.05 -0.05 -0.05 -0.04 6.85 6.66 2p4mB1 PHE 27 H -0.95 0.54 0.43 -0.55 8.34 7.81 2p4mB1 PHE 27 HA -0.15 0.17 0.56 -0.75 4.62 4.44 2p4mB1 PHE 27 HB2 0.06 0.04 0.07 -0.04 3.15 3.28 2p4mB1 PHE 27 HB3 0.19 0.07 -0.24 -0.04 3.06 3.04 2p4mB1 PHE 27 HD2 0.13 0.07 -0.34 -0.04 7.28 7.10 2p4mB1 PHE 27 HE2 0.03 -0.02 -0.42 -0.04 7.38 6.93 2p4mB1 PHE 27 HZ -0.21 -0.01 -0.31 -0.04 7.32 6.75 2p4mB1 GLU 28 H 0.12 0.56 0.35 -0.55 8.60 9.08 2p4mB1 GLU 28 HA -0.11 0.30 0.93 -0.75 4.29 4.65 2p4mB1 GLU 28 HB2 0.06 -0.12 0.08 -0.04 2.09 2.08 2p4mB1 GLU 28 HB3 0.09 0.05 0.06 -0.04 1.99 2.14 2p4mB1 GLU 28 HG2 -0.01 0.06 0.15 -0.04 2.34 2.50 2p4mB1 GLU 28 HG3 -0.23 0.00 -0.26 -0.04 2.34 1.82 2p4mB1 VAL 29 H 0.17 0.97 0.44 -0.55 8.24 9.27 2p4mB1 VAL 29 HA 0.19 0.20 1.19 -0.75 4.13 4.96 2p4mB1 VAL 29 HB 0.33 -0.02 0.02 -0.04 2.12 2.40 2p4mB1 VAL 29 HG13 0.31 -0.01 -0.24 -0.04 0.97 0.99 2p4mB1 VAL 29 HG23 0.43 -0.02 -0.22 -0.04 0.95 1.10 2p4mB1 GLU 30 H 0.10 0.55 0.44 -0.55 8.60 9.15 2p4mB1 GLU 30 HA -0.02 0.42 1.09 -0.75 4.29 5.02 2p4mB1 GLU 30 HB2 0.04 -0.05 0.19 -0.04 2.09 2.24 2p4mB1 GLU 30 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2p4mB1 GLU 30 HG2 0.04 0.09 0.20 -0.04 2.34 2.63 2p4mB1 GLU 30 HG3 0.15 -0.06 -0.08 -0.04 2.34 2.31 2p4mB1 GLY 31 H -0.13 0.49 0.43 -0.55 8.43 8.67 2p4mB1 GLY 31 HA2 -0.00 0.35 1.15 -0.51 4.01 4.99 2p4mB1 GLY 31 HA3 0.05 -0.01 0.28 -0.51 4.01 3.81 2p4mB1 ASP 32 H -0.07 0.62 0.40 -0.55 8.40 8.80 2p4mB1 ASP 32 HA -0.18 0.29 1.14 -0.75 4.63 5.13 2p4mB1 ASP 32 HB2 -0.08 -0.03 0.25 -0.04 2.71 2.80 2p4mB1 ASP 32 HB3 -0.11 0.03 0.11 -0.04 2.70 2.69 2p4mB1 GLY 33 H -0.54 0.76 0.44 -0.55 8.43 8.54 2p4mB1 GLY 33 HA2 -0.43 0.21 1.22 -0.51 4.01 4.50 2p4mB1 GLY 33 HA3 -1.76 0.03 0.39 -0.51 4.01 2.15 2p4mB1 LYS 34 H -0.25 0.76 0.51 -0.55 8.42 8.89 2p4mB1 LYS 34 HA 0.02 0.20 0.73 -0.75 4.32 4.52 2p4mB1 LYS 34 HB2 0.03 0.02 0.21 -0.04 1.87 2.10 2p4mB1 LYS 34 HB3 -0.05 0.05 0.10 -0.04 1.79 1.84 2p4mB1 LYS 34 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 2p4mB1 LYS 34 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 2p4mB1 LYS 34 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2p4mB1 LYS 34 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.55 2p4mB1 LYS 34 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2p4mB1 LYS 34 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2p4mB1 GLY 35 H 0.25 0.59 0.43 -0.55 8.43 9.15 2p4mB1 GLY 35 HA2 0.13 -0.03 0.34 -0.51 4.01 3.94 2p4mB1 GLY 35 HA3 0.14 0.19 0.77 -0.51 4.01 4.60 2p4mB1 LYS 36 H 0.28 0.58 0.25 -0.55 8.42 8.98 2p4mB1 LYS 36 HA 0.20 0.45 1.08 -0.75 4.32 5.30 2p4mB1 LYS 36 HB2 0.15 -0.08 0.25 -0.04 1.87 2.15 2p4mB1 LYS 36 HB3 0.15 -0.03 0.18 -0.04 1.79 2.04 2p4mB1 LYS 36 HG2 0.12 0.15 0.05 -0.04 1.46 1.73 2p4mB1 LYS 36 HG3 0.13 -0.10 -0.21 -0.04 1.46 1.25 2p4mB1 LYS 36 HD2 0.09 -0.02 0.01 -0.04 1.69 1.72 2p4mB1 LYS 36 HD3 0.09 -0.00 0.01 -0.04 1.68 1.74 2p4mB1 LYS 36 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 2p4mB1 LYS 36 HE3 0.07 -0.01 -0.05 -0.04 2.99 2.96 2p4mB1 PRO 37 HA -0.14 -0.03 0.29 -0.51 4.44 4.05 2p4mB1 PRO 37 HB2 -0.65 0.06 -0.07 -0.04 2.28 1.58 2p4mB1 PRO 37 HB3 -0.79 0.02 -0.11 -0.04 2.02 1.10 2p4mB1 PRO 37 HG2 -0.15 0.12 -0.03 -0.04 2.03 1.93 2p4mB1 PRO 37 HG3 -0.26 0.02 -0.09 -0.04 2.03 1.66 2p4mB1 PRO 37 HD2 0.11 0.35 0.13 -0.04 3.68 4.23 2p4mB1 PRO 37 HD3 0.05 0.10 -0.12 -0.04 3.65 3.64 2p4mB1 TYR 38 H 0.13 0.14 -0.32 -0.55 8.29 7.69 2p4mB1 TYR 38 HA 0.03 0.21 0.72 -0.75 4.56 4.77 2p4mB1 TYR 38 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 2p4mB1 TYR 38 HB3 0.02 0.01 0.13 -0.04 2.98 3.10 2p4mB1 TYR 38 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 2p4mB1 TYR 38 HE2 -0.01 0.06 -0.23 -0.04 6.85 6.63 2p4mB1 GLU 39 H 0.13 0.49 -0.14 -0.55 8.60 8.54 2p4mB1 GLU 39 HA 0.09 0.19 0.88 -0.75 4.29 4.70 2p4mB1 GLU 39 HB2 0.11 0.01 0.11 -0.04 2.09 2.28 2p4mB1 GLU 39 HB3 0.08 -0.02 0.12 -0.04 1.99 2.13 2p4mB1 GLU 39 HG2 0.13 -0.06 -0.10 -0.04 2.34 2.27 2p4mB1 GLU 39 HG3 0.09 -0.02 0.01 -0.04 2.34 2.37 2p4mB1 GLY 40 H 0.10 0.17 -0.24 -0.55 8.43 7.91 2p4mB1 GLY 40 HA2 0.11 0.20 -0.10 -0.51 4.01 3.72 2p4mB1 GLY 40 HA3 0.06 0.12 0.50 -0.51 4.01 4.18 2p4mB1 GLU 41 H 0.16 0.19 -0.07 -0.55 8.60 8.33 2p4mB1 GLU 41 HA 0.08 0.29 1.03 -0.75 4.29 4.94 2p4mB1 GLU 41 HB2 0.11 -0.12 0.09 -0.04 2.09 2.12 2p4mB1 GLU 41 HB3 0.08 -0.02 0.03 -0.04 1.99 2.04 2p4mB1 GLU 41 HG2 0.06 0.05 -0.09 -0.04 2.34 2.33 2p4mB1 GLU 41 HG3 0.08 0.16 -0.37 -0.04 2.34 2.16 2p4mB1 GLN 42 H 0.06 0.34 0.32 -0.55 8.47 8.65 2p4mB1 GLN 42 HA -0.02 0.15 1.05 -0.75 4.36 4.79 2p4mB1 GLN 42 HB2 0.04 0.03 -0.52 -0.04 2.15 1.67 2p4mB1 GLN 42 HB3 0.02 -0.06 -0.06 -0.04 2.02 1.88 2p4mB1 GLN 42 HG2 -0.08 0.02 -0.14 -0.04 2.40 2.17 2p4mB1 GLN 42 HG3 -0.87 -0.03 -0.17 -0.04 2.39 1.28 2p4mB1 GLN 42 HE21 0.01 0.13 -0.23 -0.04 6.97 6.85 2p4mB1 GLN 42 HE22 0.08 0.05 -0.23 -0.04 7.69 7.55 2p4mB1 THR 43 H -0.03 0.79 0.49 -0.55 8.28 8.98 2p4mB1 THR 43 HA 0.04 0.27 0.98 -0.75 4.39 4.93 2p4mB1 THR 43 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 2p4mB1 THR 43 HG23 -0.02 -0.01 -0.00 -0.04 1.22 1.15 2p4mB1 VAL 44 H 0.04 0.56 0.39 -0.55 8.24 8.68 2p4mB1 VAL 44 HA -0.12 0.24 0.90 -0.75 4.13 4.40 2p4mB1 VAL 44 HB 0.16 0.06 -0.24 -0.04 2.12 2.05 2p4mB1 VAL 44 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 2p4mB1 VAL 44 HG23 0.04 0.00 -0.33 -0.04 0.95 0.62 2p4mB1 LYS 45 H -0.07 0.71 0.37 -0.55 8.42 8.88 2p4mB1 LYS 45 HA -0.02 0.23 1.22 -0.75 4.32 5.00 2p4mB1 LYS 45 HB2 -0.05 0.00 0.26 -0.04 1.87 2.03 2p4mB1 LYS 45 HB3 -0.05 0.01 0.07 -0.04 1.79 1.79 2p4mB1 LYS 45 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 2p4mB1 LYS 45 HG3 -0.04 -0.02 -0.12 -0.04 1.46 1.24 2p4mB1 LYS 45 HD2 -0.04 0.01 0.01 -0.04 1.69 1.62 2p4mB1 LYS 45 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2p4mB1 LYS 45 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2p4mB1 LYS 45 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 2p4mB1 LEU 46 H -0.05 0.82 0.41 -0.55 8.37 9.00 2p4mB1 LEU 46 HA 0.04 0.28 1.10 -0.75 4.35 5.01 2p4mB1 LEU 46 HB2 -0.17 -0.08 0.02 -0.04 1.64 1.38 2p4mB1 LEU 46 HB3 0.15 0.03 -0.07 -0.04 1.64 1.71 2p4mB1 LEU 46 HG 0.69 0.01 -0.19 -0.04 1.64 2.10 2p4mB1 LEU 46 HD13 0.22 0.01 -0.28 -0.04 0.93 0.84 2p4mB1 LEU 46 HD23 0.27 -0.02 -0.25 -0.04 0.89 0.84 2p4mB1 THR 47 H 0.03 0.78 0.45 -0.55 8.28 8.99 2p4mB1 THR 47 HA -0.06 0.28 0.98 -0.75 4.39 4.84 2p4mB1 THR 47 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 2p4mB1 THR 47 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 2p4mB1 VAL 48 H -0.03 0.61 0.25 -0.55 8.24 8.53 2p4mB1 VAL 48 HA 0.14 0.15 0.95 -0.75 4.13 4.63 2p4mB1 VAL 48 HB 0.02 -0.08 0.28 -0.04 2.12 2.30 2p4mB1 VAL 48 HG13 0.11 -0.03 -0.11 -0.04 0.97 0.89 2p4mB1 VAL 48 HG23 0.05 0.01 0.03 -0.04 0.95 1.01 2p4mB1 THR 49 H 0.12 0.47 0.33 -0.55 8.28 8.65 2p4mB1 THR 49 HA 0.06 0.11 0.51 -0.75 4.39 4.31 2p4mB1 THR 49 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 2p4mB1 THR 49 HG23 0.07 0.02 -0.03 -0.04 1.22 1.23 2p4mB1 LYS 50 H 0.12 0.40 0.18 -0.55 8.42 8.56 2p4mB1 LYS 50 HA 0.09 0.13 0.64 -0.75 4.32 4.43 2p4mB1 LYS 50 HB2 0.11 0.05 -0.18 -0.04 1.87 1.81 2p4mB1 LYS 50 HB3 0.09 -0.07 -0.02 -0.04 1.79 1.75 2p4mB1 LYS 50 HG2 0.16 0.03 -0.05 -0.04 1.46 1.55 2p4mB1 LYS 50 HG3 0.11 0.03 0.12 -0.04 1.46 1.67 2p4mB1 LYS 50 HD2 0.14 0.01 -0.03 -0.04 1.69 1.77 2p4mB1 LYS 50 HD3 0.32 -0.01 -0.09 -0.04 1.68 1.86 2p4mB1 LYS 50 HE2 0.16 0.01 -0.03 -0.04 2.99 3.09 2p4mB1 LYS 50 HE3 0.09 0.01 0.01 -0.04 2.99 3.05 2p4mB1 GLY 51 H 0.10 0.18 0.13 -0.55 8.43 8.29 2p4mB1 GLY 51 HA2 0.11 0.03 0.34 -0.51 4.01 3.98 2p4mB1 GLY 51 HA3 0.14 0.27 0.61 -0.51 4.01 4.52 2p4mB1 GLY 52 H 0.10 -0.02 -0.32 -0.55 8.43 7.64 2p4mB1 GLY 52 HA2 0.05 0.05 0.32 -0.51 4.01 3.92 2p4mB1 GLY 52 HA3 0.05 0.01 0.19 -0.51 4.01 3.75 2p4mB1 PRO 53 HA -0.02 -0.04 0.38 -0.51 4.44 4.25 2p4mB1 PRO 53 HB2 -0.04 0.16 -0.04 -0.04 2.28 2.32 2p4mB1 PRO 53 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 2p4mB1 PRO 53 HG2 -0.01 0.06 0.07 -0.04 2.03 2.10 2p4mB1 PRO 53 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 2p4mB1 PRO 53 HD2 0.03 0.13 0.40 -0.04 3.68 4.19 2p4mB1 PRO 53 HD3 0.01 0.02 0.12 -0.04 3.65 3.76 2p4mB1 LEU 54 H -0.13 0.09 0.11 -0.55 8.37 7.89 2p4mB1 LEU 54 HA -0.32 0.25 0.48 -0.75 4.35 4.01 2p4mB1 LEU 54 HB2 -0.50 0.03 0.11 -0.04 1.64 1.24 2p4mB1 LEU 54 HB3 -1.49 -0.03 -0.02 -0.04 1.64 0.06 2p4mB1 LEU 54 HG -0.13 -0.09 0.00 -0.04 1.64 1.39 2p4mB1 LEU 54 HD13 -0.29 -0.01 -0.10 -0.04 0.93 0.50 2p4mB1 LEU 54 HD23 -0.03 0.06 -0.15 -0.04 0.89 0.73 2p4mB1 PRO 55 HA -0.17 0.14 0.51 -0.51 4.44 4.41 2p4mB1 PRO 55 HB2 -0.09 -0.00 0.21 -0.04 2.28 2.36 2p4mB1 PRO 55 HB3 -0.15 0.03 0.12 -0.04 2.02 1.98 2p4mB1 PRO 55 HG2 -0.16 -0.02 -0.01 -0.04 2.03 1.80 2p4mB1 PRO 55 HG3 -0.58 0.03 0.09 -0.04 2.03 1.52 2p4mB1 PRO 55 HD2 -0.56 0.02 0.12 -0.04 3.68 3.23 2p4mB1 PRO 55 HD3 -0.66 0.31 0.27 -0.04 3.65 3.53 2p4mB1 PHE 56 H -0.70 0.19 -0.68 -0.55 8.34 6.60 2p4mB1 PHE 56 HA -0.20 0.27 0.63 -0.75 4.62 4.57 2p4mB1 PHE 56 HB2 -0.35 -0.12 -0.11 -0.04 3.15 2.53 2p4mB1 PHE 56 HB3 -0.24 0.06 -0.21 -0.04 3.06 2.63 2p4mB1 PHE 56 HD2 -0.25 0.12 -0.33 -0.04 7.28 6.78 2p4mB1 PHE 56 HE2 -0.26 0.04 -0.16 -0.04 7.38 6.96 2p4mB1 PHE 56 HZ -0.83 0.02 -0.19 -0.04 7.32 6.27 2p4mB1 ALA 57 H -0.07 0.40 0.19 -0.55 8.40 8.37 2p4mB1 ALA 57 HA -0.20 0.10 0.45 -0.75 4.34 3.93 2p4mB1 ALA 57 HB3 -0.14 -0.03 0.15 -0.04 1.41 1.35 2p4mB1 TRP 58 H -0.16 0.23 0.18 -0.55 7.97 7.68 2p4mB1 TRP 58 HA -0.17 0.15 0.40 -0.75 4.62 4.25 2p4mB1 TRP 58 HB2 -0.25 0.14 0.11 -0.04 3.23 3.19 2p4mB1 TRP 58 HB3 -0.31 -0.03 0.08 -0.04 3.23 2.94 2p4mB1 TRP 58 HD1 0.03 -0.02 -0.22 -0.04 7.22 6.97 2p4mB1 TRP 58 HE1 0.10 0.02 -0.18 -0.04 10.20 10.10 2p4mB1 TRP 58 HE3 -0.15 0.06 -0.03 -0.04 7.59 7.42 2p4mB1 TRP 58 HZ2 0.07 0.03 -0.22 -0.04 7.44 7.29 2p4mB1 TRP 58 HZ3 -0.08 0.02 -0.14 -0.04 7.13 6.89 2p4mB1 TRP 58 HH2 0.04 0.01 -0.21 -0.04 7.19 7.00 2p4mB1 ASP 59 H -0.06 0.09 -0.30 -0.55 8.40 7.58 2p4mB1 ASP 59 HA 0.05 0.06 0.16 -0.75 4.63 4.15 2p4mB1 ASP 59 HB2 -0.19 -0.01 -0.07 -0.04 2.71 2.39 2p4mB1 ASP 59 HB3 -0.49 0.06 -0.14 -0.04 2.70 2.09 2p4mB1 ILE 60 H -0.05 0.29 -0.54 -0.55 8.25 7.41 2p4mB1 ILE 60 HA 0.60 0.08 0.34 -0.75 4.18 4.44 2p4mB1 ILE 60 HB 0.39 0.00 -0.06 -0.04 1.89 2.18 2p4mB1 ILE 60 HG12 -0.09 0.29 -0.10 -0.04 1.49 1.55 2p4mB1 ILE 60 HG13 -0.26 0.06 -0.33 -0.04 1.21 0.64 2p4mB1 ILE 60 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.79 2p4mB1 ILE 60 HD13 -0.52 -0.03 -0.17 -0.04 0.88 0.12 2p4mB1 LEU 61 H -0.47 0.54 -0.25 -0.55 8.37 7.65 2p4mB1 LEU 61 HA -0.37 0.14 0.57 -0.75 4.35 3.93 2p4mB1 LEU 61 HB2 -1.56 0.11 -0.06 -0.04 1.64 0.09 2p4mB1 LEU 61 HB3 -0.71 -0.03 -0.11 -0.04 1.64 0.75 2p4mB1 LEU 61 HG -0.47 -0.00 -0.18 -0.04 1.64 0.94 2p4mB1 LEU 61 HD13 -0.65 0.00 -0.18 -0.04 0.93 0.07 2p4mB1 LEU 61 HD23 -1.09 0.01 -0.29 -0.04 0.89 -0.53 2p4mB1 SER 62 H -0.36 0.19 -0.30 -0.55 8.46 7.44 2p4mB1 SER 62 HA -0.06 0.03 0.17 -0.75 4.49 3.88 2p4mB1 SER 62 HB2 0.29 -0.02 -0.14 -0.04 3.95 4.05 2p4mB1 SER 62 HB3 0.12 -0.05 -0.11 -0.04 3.93 3.84 2p4mB1 PRO 63 HA -0.02 0.13 0.38 -0.51 4.44 4.43 2p4mB1 PRO 63 HB2 0.02 0.04 -0.18 -0.04 2.28 2.12 2p4mB1 PRO 63 HB3 -0.22 0.01 -0.06 -0.04 2.02 1.71 2p4mB1 PRO 63 HG2 -0.16 0.03 -0.14 -0.04 2.03 1.72 2p4mB1 PRO 63 HG3 -0.68 -0.02 -0.11 -0.04 2.03 1.18 2p4mB1 PRO 63 HD2 0.15 0.21 -0.50 -0.04 3.68 3.50 2p4mB1 PRO 63 HD3 0.34 0.22 -0.10 -0.04 3.65 4.06 2p4mB1 GLN 64 H 0.07 0.44 -0.73 -0.55 8.47 7.69 2p4mB1 GLN 64 HA 0.37 0.15 0.59 -0.75 4.36 4.71 2p4mB1 GLN 64 HB2 0.18 0.05 -0.15 -0.04 2.15 2.19 2p4mB1 GLN 64 HB3 0.40 -0.05 -0.06 -0.04 2.02 2.27 2p4mB1 GLN 64 HG2 0.12 0.04 -0.11 -0.04 2.40 2.40 2p4mB1 GLN 64 HG3 0.52 -0.06 -0.13 -0.04 2.39 2.68 2p4mB1 GLN 64 HE21 0.01 -0.07 -0.25 -0.04 6.97 6.61 2p4mB1 GLN 64 HE22 0.27 0.36 -0.14 -0.04 7.69 8.15 2p4mB1 CYS 65 H 0.14 0.29 -0.45 -0.55 8.50 7.93 2p4mB1 CYS 65 HA 0.24 0.11 0.22 -0.75 4.58 4.40 2p4mB1 CYS 65 HB2 0.23 0.14 -0.05 -0.04 2.97 3.25 2p4mB1 CYS 65 HB3 0.29 -0.07 -0.12 -0.04 2.97 3.03 2p4mB1 SER 69 HA -0.55 -0.06 0.14 -0.75 4.49 3.27 2p4mB1 SER 69 HB2 -0.23 0.20 0.70 -0.04 3.95 4.58 2p4mB1 SER 69 HB3 -0.11 -0.02 -0.49 -0.04 3.93 3.26 2p4mB1 ILE 70 H 0.07 0.09 -0.07 -0.55 8.25 7.79 2p4mB1 ILE 70 HA -0.04 0.10 -0.04 -0.75 4.18 3.44 2p4mB1 ILE 70 HB -0.02 -0.02 -0.14 -0.04 1.89 1.67 2p4mB1 ILE 70 HG12 0.22 0.02 -0.05 -0.04 1.49 1.64 2p4mB1 ILE 70 HG13 0.25 -0.04 -0.14 -0.04 1.21 1.25 2p4mB1 ILE 70 HG23 -0.34 -0.02 -0.15 -0.04 0.93 0.38 2p4mB1 ILE 70 HD13 -0.29 0.02 -0.18 -0.04 0.88 0.38 2p4mB1 PRO 71 HA -0.16 -0.01 0.31 -0.51 4.44 4.07 2p4mB1 PRO 71 HB2 -0.78 0.06 -0.22 -0.04 2.28 1.30 2p4mB1 PRO 71 HB3 -0.46 0.02 -0.07 -0.04 2.02 1.47 2p4mB1 PRO 71 HG2 -0.72 0.05 -0.16 -0.04 2.03 1.16 2p4mB1 PRO 71 HG3 0.19 0.02 -0.16 -0.04 2.03 2.05 2p4mB1 PRO 71 HD2 0.05 0.13 -0.48 -0.04 3.68 3.34 2p4mB1 PRO 71 HD3 0.27 -0.01 -0.09 -0.04 3.65 3.77 2p4mB1 PHE 72 H 0.21 0.38 -0.66 -0.55 8.34 7.72 2p4mB1 PHE 72 HA -0.03 0.07 0.67 -0.75 4.62 4.58 2p4mB1 PHE 72 HB2 0.00 0.18 -0.08 -0.04 3.15 3.21 2p4mB1 PHE 72 HB3 0.05 -0.05 -0.15 -0.04 3.06 2.86 2p4mB1 PHE 72 HD2 0.01 0.03 -0.33 -0.04 7.28 6.95 2p4mB1 PHE 72 HE2 0.17 0.02 -0.28 -0.04 7.38 7.26 2p4mB1 PHE 72 HZ 0.46 0.01 -0.40 -0.04 7.32 7.34 2p4mB1 THR 73 H -0.01 0.35 -0.41 -0.55 8.28 7.67 2p4mB1 THR 73 HA 0.05 0.21 0.87 -0.75 4.39 4.77 2p4mB1 THR 73 HB 0.18 -0.07 -0.05 -0.04 4.32 4.34 2p4mB1 THR 73 HG23 -0.05 -0.03 -0.35 -0.04 1.22 0.75 2p4mB1 LYS 74 H 0.03 0.67 0.23 -0.55 8.42 8.79 2p4mB1 LYS 74 HA 0.08 0.11 0.52 -0.75 4.32 4.27 2p4mB1 LYS 74 HB2 0.05 -0.04 -0.54 -0.04 1.87 1.31 2p4mB1 LYS 74 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 2p4mB1 LYS 74 HG2 0.04 -0.07 -0.28 -0.04 1.46 1.11 2p4mB1 LYS 74 HG3 0.08 0.27 -0.05 -0.04 1.46 1.72 2p4mB1 LYS 74 HD2 0.05 0.06 -0.01 -0.04 1.69 1.75 2p4mB1 LYS 74 HD3 0.02 -0.06 -0.04 -0.04 1.68 1.57 2p4mB1 LYS 74 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.88 2p4mB1 LYS 74 HE3 0.06 0.08 0.04 -0.04 2.99 3.13 2p4mB1 TYR 75 H 0.21 0.25 0.24 -0.55 8.29 8.44 2p4mB1 TYR 75 HA -0.01 0.13 0.92 -0.75 4.56 4.84 2p4mB1 TYR 75 HB2 -0.02 -0.03 0.14 -0.04 3.06 3.10 2p4mB1 TYR 75 HB3 -0.03 0.25 -0.03 -0.04 2.98 3.13 2p4mB1 TYR 75 HD2 -0.10 0.17 -0.23 -0.04 7.15 6.95 2p4mB1 TYR 75 HE2 -0.27 0.01 -0.14 -0.04 6.85 6.42 2p4mB1 PRO 76 HA 0.05 0.09 0.59 -0.51 4.44 4.65 2p4mB1 PRO 76 HB2 0.02 -0.13 -0.04 -0.04 2.28 2.09 2p4mB1 PRO 76 HB3 0.02 0.01 0.12 -0.04 2.02 2.12 2p4mB1 PRO 76 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 2p4mB1 PRO 76 HG3 -0.02 0.11 0.08 -0.04 2.03 2.17 2p4mB1 PRO 76 HD2 -0.07 0.02 0.10 -0.04 3.68 3.70 2p4mB1 PRO 76 HD3 -0.13 0.36 0.20 -0.04 3.65 4.04 2p4mB1 GLU 77 H 0.04 0.12 0.16 -0.55 8.60 8.36 2p4mB1 GLU 77 HA 0.05 0.17 0.31 -0.75 4.29 4.06 2p4mB1 GLU 77 HB2 0.02 -0.04 0.08 -0.04 2.09 2.11 2p4mB1 GLU 77 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 2p4mB1 GLU 77 HG2 0.03 0.09 0.05 -0.04 2.34 2.47 2p4mB1 GLU 77 HG3 0.03 -0.03 0.12 -0.04 2.34 2.41 2p4mB1 ASP 78 H 0.03 0.00 -0.28 -0.55 8.40 7.60 2p4mB1 ASP 78 HA 0.02 0.18 0.57 -0.75 4.63 4.64 2p4mB1 ASP 78 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2p4mB1 ASP 78 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 2p4mB1 ILE 79 H 0.05 0.36 -0.49 -0.55 8.25 7.61 2p4mB1 ILE 79 HA -0.01 0.17 0.86 -0.75 4.18 4.46 2p4mB1 ILE 79 HB 0.11 0.03 -0.00 -0.04 1.89 1.98 2p4mB1 ILE 79 HG12 -0.01 0.05 -0.15 -0.04 1.49 1.33 2p4mB1 ILE 79 HG13 0.01 -0.16 -0.31 -0.04 1.21 0.71 2p4mB1 ILE 79 HG23 -0.25 0.02 -0.14 -0.04 0.93 0.52 2p4mB1 ILE 79 HD13 -0.05 0.00 -0.23 -0.04 0.88 0.56 2p4mB1 PRO 80 HA -0.06 0.02 0.40 -0.51 4.44 4.29 2p4mB1 PRO 80 HB2 -0.03 -0.02 -0.22 -0.04 2.28 1.97 2p4mB1 PRO 80 HB3 -0.04 0.06 -0.18 -0.04 2.02 1.83 2p4mB1 PRO 80 HG2 0.00 0.13 -0.20 -0.04 2.03 1.92 2p4mB1 PRO 80 HG3 -0.01 0.04 -0.10 -0.04 2.03 1.92 2p4mB1 PRO 80 HD2 -0.02 -0.06 0.18 -0.04 3.68 3.74 2p4mB1 PRO 80 HD3 -0.00 0.28 -0.03 -0.04 3.65 3.85 2p4mB1 ASP 81 H -0.18 0.17 0.11 -0.55 8.40 7.95 2p4mB1 ASP 81 HA -1.13 0.11 0.62 -0.75 4.63 3.48 2p4mB1 ASP 81 HB2 -0.30 0.17 0.12 -0.04 2.71 2.66 2p4mB1 ASP 81 HB3 -0.22 -0.06 0.21 -0.04 2.70 2.59 2p4mB1 TYR 82 H -0.26 0.30 0.06 -0.55 8.29 7.85 2p4mB1 TYR 82 HA -0.17 0.14 0.21 -0.75 4.56 3.98 2p4mB1 TYR 82 HB2 -0.15 0.10 0.04 -0.04 3.06 3.01 2p4mB1 TYR 82 HB3 -0.25 -0.06 0.05 -0.04 2.98 2.68 2p4mB1 TYR 82 HD2 -0.16 0.00 -0.22 -0.04 7.15 6.72 2p4mB1 TYR 82 HE2 -0.01 0.04 -0.23 -0.04 6.85 6.60 2p4mB1 VAL 83 H -0.25 0.10 -0.22 -0.55 8.24 7.33 2p4mB1 VAL 83 HA -0.51 0.09 0.24 -0.75 4.13 3.19 2p4mB1 VAL 83 HB -0.32 0.04 -0.10 -0.04 2.12 1.70 2p4mB1 VAL 83 HG13 -0.48 -0.00 -0.38 -0.04 0.97 0.07 2p4mB1 VAL 83 HG23 -0.66 -0.00 -0.15 -0.04 0.95 0.10 2p4mB1 LYS 84 H -0.20 0.09 -0.20 -0.55 8.42 7.56 2p4mB1 LYS 84 HA 0.15 0.07 0.42 -0.75 4.32 4.21 2p4mB1 LYS 84 HB2 -0.12 0.01 0.09 -0.04 1.87 1.80 2p4mB1 LYS 84 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 2p4mB1 LYS 84 HG2 -0.15 -0.01 0.03 -0.04 1.46 1.29 2p4mB1 LYS 84 HG3 -0.18 -0.01 0.05 -0.04 1.46 1.28 2p4mB1 LYS 84 HD2 -0.15 -0.02 0.03 -0.04 1.69 1.52 2p4mB1 LYS 84 HD3 -0.28 -0.06 -0.01 -0.04 1.68 1.29 2p4mB1 LYS 84 HE2 -1.04 -0.09 -0.17 -0.04 2.99 1.65 2p4mB1 LYS 84 HE3 -0.58 0.00 -0.02 -0.04 2.99 2.36 2p4mB1 GLN 85 H -0.14 0.41 -0.26 -0.55 8.47 7.94 2p4mB1 GLN 85 HA -0.03 0.03 0.43 -0.75 4.36 4.04 2p4mB1 GLN 85 HB2 -0.21 0.17 0.06 -0.04 2.15 2.13 2p4mB1 GLN 85 HB3 -0.13 -0.05 -0.01 -0.04 2.02 1.79 2p4mB1 GLN 85 HG2 -0.05 -0.04 0.05 -0.04 2.40 2.31 2p4mB1 GLN 85 HG3 -0.10 0.09 0.05 -0.04 2.39 2.39 2p4mB1 GLN 85 HE21 -0.06 0.30 -0.09 -0.04 6.97 7.08 2p4mB1 GLN 85 HE22 -0.12 0.00 -0.52 -0.04 7.69 7.00 2p4mB1 SER 86 H -0.21 0.23 -0.47 -0.55 8.46 7.47 2p4mB1 SER 86 HA -0.19 0.05 0.32 -0.75 4.49 3.92 2p4mB1 SER 86 HB2 -0.23 0.04 0.10 -0.04 3.95 3.82 2p4mB1 SER 86 HB3 -0.40 0.03 0.08 -0.04 3.93 3.60 2p4mB1 PHE 87 H 0.15 0.31 -0.44 -0.55 8.34 7.81 2p4mB1 PHE 87 HA 0.09 -0.14 0.38 -0.75 4.62 4.20 2p4mB1 PHE 87 HB2 0.09 0.16 0.04 -0.04 3.15 3.40 2p4mB1 PHE 87 HB3 0.12 -0.02 -0.02 -0.04 3.06 3.10 2p4mB1 PHE 87 HD2 0.14 0.11 -0.05 -0.04 7.28 7.44 2p4mB1 PHE 87 HE2 0.24 -0.06 -0.33 -0.04 7.38 7.19 2p4mB1 PHE 87 HZ 0.37 -0.05 -0.22 -0.04 7.32 7.38 2p4mB1 PRO 88 HA 0.42 0.03 0.32 -0.51 4.44 4.69 2p4mB1 PRO 88 HB2 0.11 0.05 0.04 -0.04 2.28 2.44 2p4mB1 PRO 88 HB3 0.12 0.02 0.11 -0.04 2.02 2.23 2p4mB1 PRO 88 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 2p4mB1 PRO 88 HG3 0.06 0.01 0.11 -0.04 2.03 2.17 2p4mB1 PRO 88 HD2 0.06 0.10 0.13 -0.04 3.68 3.94 2p4mB1 PRO 88 HD3 0.08 0.10 0.43 -0.04 3.65 4.22 2p4mB1 GLU 89 H 0.04 0.23 0.08 -0.55 8.60 8.41 2p4mB1 GLU 89 HA 0.03 -0.02 0.46 -0.75 4.29 4.02 2p4mB1 GLU 89 HB2 -0.04 0.24 0.17 -0.04 2.09 2.42 2p4mB1 GLU 89 HB3 -0.03 -0.01 -0.01 -0.04 1.99 1.90 2p4mB1 GLU 89 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 2p4mB1 GLU 89 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2p4mB1 GLY 90 H -0.25 0.39 -0.28 -0.55 8.43 7.74 2p4mB1 GLY 90 HA2 -1.35 -0.07 0.07 -0.51 4.01 2.14 2p4mB1 GLY 90 HA3 -0.22 0.30 0.63 -0.51 4.01 4.22 2p4mB1 PHE 91 H -0.19 0.47 0.34 -0.55 8.34 8.41 2p4mB1 PHE 91 HA -0.07 0.20 0.79 -0.75 4.62 4.79 2p4mB1 PHE 91 HB2 0.06 0.01 -0.23 -0.04 3.15 2.95 2p4mB1 PHE 91 HB3 -0.17 -0.00 -0.32 -0.04 3.06 2.52 2p4mB1 PHE 91 HD2 -0.06 0.05 -0.21 -0.04 7.28 7.02 2p4mB1 PHE 91 HE2 0.50 0.01 -0.21 -0.04 7.38 7.63 2p4mB1 PHE 91 HZ 0.18 -0.09 -0.16 -0.04 7.32 7.22 2p4mB1 THR 92 H 0.18 0.53 0.33 -0.55 8.28 8.78 2p4mB1 THR 92 HA -0.32 0.12 0.83 -0.75 4.39 4.27 2p4mB1 THR 92 HB -0.13 0.16 0.28 -0.04 4.32 4.58 2p4mB1 THR 92 HG23 -0.09 -0.03 0.03 -0.04 1.22 1.10 2p4mB1 TRP 93 H -0.42 0.30 0.28 -0.55 7.97 7.58 2p4mB1 TRP 93 HA -0.03 0.36 0.73 -0.75 4.62 4.93 2p4mB1 TRP 93 HB2 -0.27 0.02 -0.02 -0.04 3.23 2.92 2p4mB1 TRP 93 HB3 0.26 -0.03 0.01 -0.04 3.23 3.44 2p4mB1 TRP 93 HD1 0.31 -0.04 -0.22 -0.04 7.22 7.23 2p4mB1 TRP 93 HE1 -0.14 0.04 -0.18 -0.04 10.20 9.87 2p4mB1 TRP 93 HE3 -0.15 0.01 -0.55 -0.04 7.59 6.87 2p4mB1 TRP 93 HZ2 -0.06 0.16 -0.18 -0.04 7.44 7.32 2p4mB1 TRP 93 HZ3 -0.11 -0.04 -0.23 -0.04 7.13 6.70 2p4mB1 TRP 93 HH2 -0.01 -0.02 -0.15 -0.04 7.19 6.97 2p4mB1 GLU 94 H 0.08 0.55 0.37 -0.55 8.60 9.06 2p4mB1 GLU 94 HA 0.01 0.29 1.14 -0.75 4.29 4.97 2p4mB1 GLU 94 HB2 -0.03 -0.04 0.20 -0.04 2.09 2.17 2p4mB1 GLU 94 HB3 -0.04 0.00 0.08 -0.04 1.99 1.99 2p4mB1 GLU 94 HG2 -0.07 0.02 0.03 -0.04 2.34 2.29 2p4mB1 GLU 94 HG3 -0.04 -0.04 -0.28 -0.04 2.34 1.94 2p4mB1 ARG 95 H 0.07 0.73 0.44 -0.55 8.46 9.15 2p4mB1 ARG 95 HA -0.09 0.39 1.28 -0.75 4.34 5.16 2p4mB1 ARG 95 HB2 0.07 -0.02 -0.18 -0.04 1.90 1.72 2p4mB1 ARG 95 HB3 0.22 -0.03 0.06 -0.04 1.80 2.00 2p4mB1 ARG 95 HG2 -0.37 -0.06 -0.44 -0.04 1.67 0.76 2p4mB1 ARG 95 HG3 -0.39 0.03 -0.15 -0.04 1.67 1.12 2p4mB1 ARG 95 HD2 -0.23 0.00 -0.21 -0.04 3.22 2.74 2p4mB1 ARG 95 HD3 -1.13 -0.04 -0.21 -0.04 3.22 1.80 2p4mB1 ILE 96 H -0.15 0.65 0.42 -0.55 8.25 8.63 2p4mB1 ILE 96 HA -0.13 0.29 1.10 -0.75 4.18 4.69 2p4mB1 ILE 96 HB -0.10 -0.05 0.21 -0.04 1.89 1.90 2p4mB1 ILE 96 HG12 -0.08 0.02 0.03 -0.04 1.49 1.42 2p4mB1 ILE 96 HG13 -0.08 -0.04 -0.14 -0.04 1.21 0.90 2p4mB1 ILE 96 HG23 -0.08 -0.01 -0.07 -0.04 0.93 0.73 2p4mB1 ILE 96 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 2p4mB1 MET 97 H -0.16 0.75 0.35 -0.55 8.47 8.87 2p4mB1 MET 97 HA -0.27 0.36 1.02 -0.75 4.52 4.88 2p4mB1 MET 97 HB2 -0.06 -0.10 0.17 -0.04 2.15 2.12 2p4mB1 MET 97 HB3 -0.30 -0.04 -0.06 -0.04 2.03 1.59 2p4mB1 MET 97 HG2 -1.21 0.02 -0.14 -0.04 2.63 1.26 2p4mB1 MET 97 HG3 -0.53 -0.03 -0.39 -0.04 2.56 1.58 2p4mB1 MET 97 HE3 0.42 -0.02 -0.12 -0.04 2.10 2.35 2p4mB1 ASN 98 H -0.13 0.67 0.23 -0.55 8.53 8.76 2p4mB1 ASN 98 HA -0.02 0.27 1.09 -0.75 4.76 5.34 2p4mB1 ASN 98 HB2 -0.04 -0.05 0.20 -0.04 2.88 2.96 2p4mB1 ASN 98 HB3 -0.01 0.04 0.04 -0.04 2.79 2.83 2p4mB1 ASN 98 HD21 -0.04 -0.00 -0.08 -0.04 7.03 6.86 2p4mB1 ASN 98 HD22 -0.04 -0.01 -0.06 -0.04 7.74 7.59 2p4mB1 PHE 99 H 0.21 0.61 0.18 -0.55 8.34 8.78 2p4mB1 PHE 99 HA -0.07 0.21 0.83 -0.75 4.62 4.84 2p4mB1 PHE 99 HB2 -0.02 0.02 0.12 -0.04 3.15 3.23 2p4mB1 PHE 99 HB3 -0.03 -0.13 0.09 -0.04 3.06 2.96 2p4mB1 PHE 99 HD2 -0.36 0.11 -0.19 -0.04 7.28 6.80 2p4mB1 PHE 99 HE2 0.28 0.01 -0.17 -0.04 7.38 7.45 2p4mB1 PHE 99 HZ 0.52 0.04 -0.14 -0.04 7.32 7.70 2p4mB1 GLU 100 H 0.03 0.49 0.29 -0.55 8.60 8.87 2p4mB1 GLU 100 HA 0.08 0.14 0.37 -0.75 4.29 4.13 2p4mB1 GLU 100 HB2 0.09 0.03 0.14 -0.04 2.09 2.32 2p4mB1 GLU 100 HB3 0.06 0.01 0.14 -0.04 1.99 2.16 2p4mB1 GLU 100 HG2 0.13 0.01 0.22 -0.04 2.34 2.65 2p4mB1 GLU 100 HG3 0.26 0.04 -0.06 -0.04 2.34 2.54 2p4mB1 ASP 101 H 0.34 0.02 -0.18 -0.55 8.40 8.04 2p4mB1 ASP 101 HA 0.12 0.26 0.88 -0.75 4.63 5.13 2p4mB1 ASP 101 HB2 0.09 0.04 0.23 -0.04 2.71 3.04 2p4mB1 ASP 101 HB3 0.19 0.00 0.10 -0.04 2.70 2.95 2p4mB1 GLY 102 H 0.10 0.37 -0.40 -0.55 8.43 7.96 2p4mB1 GLY 102 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 2p4mB1 GLY 102 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 2p4mB1 ALA 103 H -0.00 -0.11 -0.26 -0.55 8.40 7.48 2p4mB1 ALA 103 HA -0.30 0.20 0.44 -0.75 4.34 3.92 2p4mB1 ALA 103 HB3 -0.98 -0.04 -0.09 -0.04 1.41 0.26 2p4mB1 VAL 104 H -0.21 0.48 0.36 -0.55 8.24 8.31 2p4mB1 VAL 104 HA 0.02 0.35 1.13 -0.75 4.13 4.88 2p4mB1 VAL 104 HB -0.06 -0.07 0.12 -0.04 2.12 2.07 2p4mB1 VAL 104 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 2p4mB1 VAL 104 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.81 2p4mB1 CYS 105 H -0.00 0.58 0.41 -0.55 8.50 8.93 2p4mB1 CYS 105 HA -0.14 0.36 1.25 -0.75 4.58 5.29 2p4mB1 CYS 105 HB2 -0.03 -0.06 0.07 -0.04 2.97 2.91 2p4mB1 CYS 105 HB3 -0.55 0.06 -0.05 -0.04 2.97 2.39 2p4mB1 THR 106 H -0.23 0.64 0.42 -0.55 8.28 8.56 2p4mB1 THR 106 HA -0.14 0.37 1.12 -0.75 4.39 4.99 2p4mB1 THR 106 HB -0.10 0.01 0.08 -0.04 4.32 4.27 2p4mB1 THR 106 HG23 -0.08 -0.01 -0.02 -0.04 1.22 1.06 2p4mB1 VAL 107 H -0.08 0.63 0.39 -0.55 8.24 8.63 2p4mB1 VAL 107 HA -0.11 0.34 1.18 -0.75 4.13 4.79 2p4mB1 VAL 107 HB 0.28 -0.07 0.02 -0.04 2.12 2.31 2p4mB1 VAL 107 HG13 0.22 0.01 -0.11 -0.04 0.97 1.05 2p4mB1 VAL 107 HG23 -0.17 0.00 -0.29 -0.04 0.95 0.45 2p4mB1 SER 108 H -0.15 0.55 0.43 -0.55 8.46 8.74 2p4mB1 SER 108 HA -0.35 0.34 1.20 -0.75 4.49 4.92 2p4mB1 SER 108 HB2 -0.19 0.07 0.16 -0.04 3.95 3.95 2p4mB1 SER 108 HB3 -0.13 -0.05 0.02 -0.04 3.93 3.72 2p4mB1 ASN 109 H -0.76 0.63 0.47 -0.55 8.53 8.31 2p4mB1 ASN 109 HA -0.49 0.42 1.10 -0.75 4.76 5.04 2p4mB1 ASN 109 HB2 -1.49 0.07 -0.10 -0.04 2.88 1.32 2p4mB1 ASN 109 HB3 -3.00 -0.09 0.08 -0.04 2.79 -0.26 2p4mB1 ASN 109 HD21 -0.50 0.01 -0.41 -0.04 7.03 6.10 2p4mB1 ASN 109 HD22 -0.75 -0.25 -0.36 -0.04 7.74 6.35 2p4mB1 ASP 110 H -0.15 0.56 0.41 -0.55 8.40 8.67 2p4mB1 ASP 110 HA -0.22 0.18 0.88 -0.75 4.63 4.72 2p4mB1 ASP 110 HB2 -0.08 -0.01 0.12 -0.04 2.71 2.70 2p4mB1 ASP 110 HB3 0.04 -0.07 0.24 -0.04 2.70 2.87 2p4mB1 SER 111 H -0.31 0.73 0.34 -0.55 8.46 8.68 2p4mB1 SER 111 HA 0.25 0.34 1.18 -0.75 4.49 5.49 2p4mB1 SER 111 HB2 -0.85 -0.05 0.08 -0.04 3.95 3.09 2p4mB1 SER 111 HB3 0.39 0.01 -0.04 -0.04 3.93 4.25 2p4mB1 SER 112 H 0.28 0.52 0.38 -0.55 8.46 9.09 2p4mB1 SER 112 HA 0.36 0.24 0.89 -0.75 4.49 5.23 2p4mB1 SER 112 HB2 0.17 0.03 0.12 -0.04 3.95 4.24 2p4mB1 SER 112 HB3 0.15 0.04 -0.04 -0.04 3.93 4.03 2p4mB1 ILE 113 H 0.29 0.33 0.22 -0.55 8.25 8.54 2p4mB1 ILE 113 HA 0.05 0.23 1.04 -0.75 4.18 4.75 2p4mB1 ILE 113 HB 0.07 -0.04 -0.14 -0.04 1.89 1.75 2p4mB1 ILE 113 HG12 -0.19 -0.04 -0.20 -0.04 1.49 1.01 2p4mB1 ILE 113 HG13 -0.64 0.01 -0.21 -0.04 1.21 0.34 2p4mB1 ILE 113 HG23 0.21 0.03 0.05 -0.04 0.93 1.19 2p4mB1 ILE 113 HD13 -0.41 0.01 -0.11 -0.04 0.88 0.33 2p4mB1 GLN 114 H -0.06 0.84 0.16 -0.55 8.47 8.86 2p4mB1 GLN 114 HA 0.01 0.10 0.67 -0.75 4.36 4.38 2p4mB1 GLN 114 HB2 0.04 0.04 -0.06 -0.04 2.15 2.13 2p4mB1 GLN 114 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 2p4mB1 GLN 114 HG2 0.01 -0.04 -0.09 -0.04 2.40 2.23 2p4mB1 GLN 114 HG3 0.02 0.03 0.07 -0.04 2.39 2.46 2p4mB1 GLN 114 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2p4mB1 GLN 114 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2p4mB1 GLY 115 H -0.03 0.19 0.04 -0.55 8.43 8.08 2p4mB1 GLY 115 HA2 -0.04 0.07 0.38 -0.51 4.01 3.91 2p4mB1 GLY 115 HA3 -0.04 -0.00 0.57 -0.51 4.01 4.03 2p4mB1 ASN 116 H -0.06 0.16 0.30 -0.55 8.53 8.38 2p4mB1 ASN 116 HA -0.14 0.19 0.73 -0.75 4.76 4.79 2p4mB1 ASN 116 HB2 -0.04 -0.04 0.13 -0.04 2.88 2.89 2p4mB1 ASN 116 HB3 -0.04 -0.01 0.13 -0.04 2.79 2.83 2p4mB1 ASN 116 HD21 0.01 0.22 0.09 -0.04 7.03 7.31 2p4mB1 ASN 116 HD22 -0.00 -0.08 0.06 -0.04 7.74 7.68 2p4mB1 CYS 117 H -0.15 0.32 -0.35 -0.55 8.50 7.78 2p4mB1 CYS 117 HA -0.07 0.28 0.97 -0.75 4.58 5.01 2p4mB1 CYS 117 HB2 -0.03 -0.08 -0.09 -0.04 2.97 2.73 2p4mB1 CYS 117 HB3 -0.03 0.06 0.10 -0.04 2.97 3.05 2p4mB1 PHE 118 H 0.09 0.62 0.38 -0.55 8.34 8.87 2p4mB1 PHE 118 HA -0.04 0.25 1.02 -0.75 4.62 5.10 2p4mB1 PHE 118 HB2 -0.11 -0.03 0.12 -0.04 3.15 3.09 2p4mB1 PHE 118 HB3 -0.27 0.01 -0.00 -0.04 3.06 2.75 2p4mB1 PHE 118 HD2 0.07 0.10 -0.13 -0.04 7.28 7.28 2p4mB1 PHE 118 HE2 -1.20 -0.00 -0.17 -0.04 7.38 5.96 2p4mB1 PHE 118 HZ -0.52 -0.00 -0.13 -0.04 7.32 6.62 2p4mB1 THR 119 H 0.15 0.64 0.30 -0.55 8.28 8.81 2p4mB1 THR 119 HA -0.08 0.21 1.04 -0.75 4.39 4.81 2p4mB1 THR 119 HB 0.11 -0.05 0.07 -0.04 4.32 4.41 2p4mB1 THR 119 HG23 -0.00 -0.00 -0.13 -0.04 1.22 1.05 2p4mB1 TYR 120 H -0.07 0.78 0.37 -0.55 8.29 8.82 2p4mB1 TYR 120 HA 0.01 0.36 1.14 -0.75 4.56 5.32 2p4mB1 TYR 120 HB2 0.08 -0.07 0.13 -0.04 3.06 3.17 2p4mB1 TYR 120 HB3 0.04 0.03 -0.07 -0.04 2.98 2.95 2p4mB1 TYR 120 HD2 0.08 0.07 -0.16 -0.04 7.15 7.09 2p4mB1 TYR 120 HE2 -0.56 0.02 -0.14 -0.04 6.85 6.13 2p4mB1 HIS 121 H 0.14 0.58 0.38 -0.55 8.41 8.97 2p4mB1 HIS 121 HA 0.16 0.27 1.14 -0.75 4.63 5.45 2p4mB1 HIS 121 HB2 0.01 -0.04 0.26 -0.04 3.26 3.45 2p4mB1 HIS 121 HB3 0.02 0.01 0.07 -0.04 3.20 3.25 2p4mB1 HIS 121 HD2 0.06 0.02 0.06 -0.04 6.97 7.07 2p4mB1 HIS 121 HE1 0.03 -0.01 -0.07 -0.04 7.75 7.66 2p4mB1 VAL 122 H 0.14 0.79 0.44 -0.55 8.24 9.06 2p4mB1 VAL 122 HA -0.13 0.38 1.21 -0.75 4.13 4.84 2p4mB1 VAL 122 HB 0.12 -0.11 0.06 -0.04 2.12 2.15 2p4mB1 VAL 122 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.81 2p4mB1 VAL 122 HG23 0.05 0.04 -0.24 -0.04 0.95 0.76 2p4mB1 LYS 123 H -0.09 0.62 0.43 -0.55 8.42 8.82 2p4mB1 LYS 123 HA 0.03 0.30 1.11 -0.75 4.32 5.00 2p4mB1 LYS 123 HB2 -0.06 -0.06 0.22 -0.04 1.87 1.93 2p4mB1 LYS 123 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 2p4mB1 LYS 123 HG2 -0.01 -0.01 -0.25 -0.04 1.46 1.15 2p4mB1 LYS 123 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2p4mB1 LYS 123 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2p4mB1 LYS 123 HD3 0.02 0.05 0.03 -0.04 1.68 1.74 2p4mB1 LYS 123 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2p4mB1 LYS 123 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2p4mB1 PHE 124 H 0.12 0.63 0.48 -0.55 8.34 9.02 2p4mB1 PHE 124 HA 0.04 0.20 1.06 -0.75 4.62 5.18 2p4mB1 PHE 124 HB2 0.16 0.02 -0.16 -0.04 3.15 3.13 2p4mB1 PHE 124 HB3 0.21 -0.06 -0.04 -0.04 3.06 3.13 2p4mB1 PHE 124 HD2 0.17 0.01 -0.26 -0.04 7.28 7.16 2p4mB1 PHE 124 HE2 0.08 0.01 -0.15 -0.04 7.38 7.27 2p4mB1 PHE 124 HZ 0.18 -0.05 -0.19 -0.04 7.32 7.21 2p4mB1 SER 125 H -0.47 0.57 0.30 -0.55 8.46 8.31 2p4mB1 SER 125 HA 0.06 0.13 0.99 -0.75 4.49 4.92 2p4mB1 SER 125 HB2 -0.03 0.01 -0.01 -0.04 3.95 3.89 2p4mB1 SER 125 HB3 -0.11 0.03 0.26 -0.04 3.93 4.07 2p4mB1 GLY 126 H 0.17 0.72 0.36 -0.55 8.43 9.14 2p4mB1 GLY 126 HA2 0.02 0.31 1.15 -0.51 4.01 4.99 2p4mB1 GLY 126 HA3 0.37 -0.02 0.35 -0.51 4.01 4.19 2p4mB1 LEU 127 H -0.04 0.68 0.36 -0.55 8.37 8.83 2p4mB1 LEU 127 HA 0.15 -0.05 0.69 -0.75 4.35 4.38 2p4mB1 LEU 127 HB2 0.02 -0.05 0.16 -0.04 1.64 1.73 2p4mB1 LEU 127 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 2p4mB1 LEU 127 HG -0.01 0.04 -0.14 -0.04 1.64 1.49 2p4mB1 LEU 127 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.76 2p4mB1 LEU 127 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2p4mB1 ASN 128 H 0.02 0.17 0.17 -0.55 8.53 8.34 2p4mB1 ASN 128 HA -0.01 0.07 0.27 -0.75 4.76 4.33 2p4mB1 ASN 128 HB2 -0.10 0.12 -0.04 -0.04 2.88 2.81 2p4mB1 ASN 128 HB3 -0.06 0.06 0.09 -0.04 2.79 2.84 2p4mB1 ASN 128 HD21 -0.01 -0.02 0.00 -0.04 7.03 6.95 2p4mB1 ASN 128 HD22 -0.03 0.13 0.02 -0.04 7.74 7.82 2p4mB1 PHE 129 H 0.11 -0.02 -0.34 -0.55 8.34 7.53 2p4mB1 PHE 129 HA -0.03 0.10 0.63 -0.75 4.62 4.56 2p4mB1 PHE 129 HB2 -0.05 -0.00 -0.01 -0.04 3.15 3.04 2p4mB1 PHE 129 HB3 -0.08 0.00 -0.09 -0.04 3.06 2.85 2p4mB1 PHE 129 HD2 -0.13 -0.06 -0.14 -0.04 7.28 6.91 2p4mB1 PHE 129 HE2 -0.56 -0.03 -0.14 -0.04 7.38 6.61 2p4mB1 PHE 129 HZ -0.09 0.05 -0.16 -0.04 7.32 7.08 2p4mB1 PRO 130 HA 0.04 0.16 0.46 -0.51 4.44 4.58 2p4mB1 PRO 130 HB2 0.01 -0.14 0.06 -0.04 2.28 2.16 2p4mB1 PRO 130 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 2p4mB1 PRO 130 HG2 0.03 -0.01 0.14 -0.04 2.03 2.14 2p4mB1 PRO 130 HG3 0.03 0.21 0.13 -0.04 2.03 2.35 2p4mB1 PRO 130 HD2 0.09 -0.09 0.21 -0.04 3.68 3.84 2p4mB1 PRO 130 HD3 0.02 0.39 0.30 -0.04 3.65 4.32 2p4mB1 PRO 131 HA 0.02 0.12 0.41 -0.51 4.44 4.48 2p4mB1 PRO 131 HB2 0.01 0.06 -0.02 -0.04 2.28 2.29 2p4mB1 PRO 131 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 2p4mB1 PRO 131 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 2p4mB1 PRO 131 HG3 0.02 0.07 0.10 -0.04 2.03 2.17 2p4mB1 PRO 131 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 2p4mB1 PRO 131 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 2p4mB1 ASN 132 H -0.00 0.07 -0.22 -0.55 8.53 7.83 2p4mB1 ASN 132 HA -0.02 0.25 0.75 -0.75 4.76 4.99 2p4mB1 ASN 132 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 2p4mB1 ASN 132 HB3 -0.02 0.03 0.13 -0.04 2.79 2.89 2p4mB1 ASN 132 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 2p4mB1 ASN 132 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.67 2p4mB1 GLY 133 H -0.02 0.42 -0.53 -0.55 8.43 7.76 2p4mB1 GLY 133 HA2 -0.09 0.17 0.54 -0.51 4.01 4.11 2p4mB1 GLY 133 HA3 -0.08 -0.01 0.30 -0.51 4.01 3.71 2p4mB1 PRO 134 HA -0.16 0.16 0.22 -0.51 4.44 4.15 2p4mB1 PRO 134 HB2 -0.49 -0.02 -0.10 -0.04 2.28 1.64 2p4mB1 PRO 134 HB3 -0.24 0.10 -0.05 -0.04 2.02 1.79 2p4mB1 PRO 134 HG2 -0.88 0.02 0.03 -0.04 2.03 1.17 2p4mB1 PRO 134 HG3 -0.27 0.15 0.04 -0.04 2.03 1.91 2p4mB1 PRO 134 HD2 -0.51 0.04 0.17 -0.04 3.68 3.34 2p4mB1 PRO 134 HD3 -0.24 0.20 0.23 -0.04 3.65 3.80 2p4mB1 VAL 135 H -0.21 0.13 -0.26 -0.55 8.24 7.34 2p4mB1 VAL 135 HA -0.17 0.03 0.56 -0.75 4.13 3.80 2p4mB1 VAL 135 HB -0.21 0.02 0.04 -0.04 2.12 1.93 2p4mB1 VAL 135 HG13 -0.74 0.03 -0.15 -0.04 0.97 0.06 2p4mB1 VAL 135 HG23 -0.10 0.00 -0.06 -0.04 0.95 0.75 2p4mB1 MET 136 H -0.10 0.14 -0.11 -0.55 8.47 7.85 2p4mB1 MET 136 HA -0.05 0.17 0.57 -0.75 4.52 4.45 2p4mB1 MET 136 HB2 -0.03 0.14 0.04 -0.04 2.15 2.26 2p4mB1 MET 136 HB3 -0.02 0.09 0.12 -0.04 2.03 2.18 2p4mB1 MET 136 HG2 -0.01 -0.17 -0.13 -0.04 2.63 2.28 2p4mB1 MET 136 HG3 0.03 0.04 -0.15 -0.04 2.56 2.44 2p4mB1 MET 136 HE3 0.04 0.05 0.00 -0.04 2.10 2.14 2p4mB1 GLN 137 H -0.09 0.26 -0.35 -0.55 8.47 7.75 2p4mB1 GLN 137 HA -0.05 0.19 0.68 -0.75 4.36 4.42 2p4mB1 GLN 137 HB2 -0.08 -0.03 -0.18 -0.04 2.15 1.82 2p4mB1 GLN 137 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.88 2p4mB1 GLN 137 HG2 -0.05 0.05 -0.20 -0.04 2.40 2.16 2p4mB1 GLN 137 HG3 -0.04 -0.01 -0.13 -0.04 2.39 2.17 2p4mB1 GLN 137 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.79 2p4mB1 GLN 137 HE22 -0.02 0.51 0.09 -0.04 7.69 8.22 2p4mB1 LYS 138 H -0.10 0.12 -0.64 -0.55 8.42 7.25 2p4mB1 LYS 138 HA -0.13 -0.12 0.37 -0.75 4.32 3.68 2p4mB1 LYS 138 HB2 -0.08 0.17 -0.08 -0.04 1.87 1.83 2p4mB1 LYS 138 HB3 -0.14 -0.07 0.11 -0.04 1.79 1.65 2p4mB1 LYS 138 HG2 -0.17 -0.13 -0.37 -0.04 1.46 0.76 2p4mB1 LYS 138 HG3 -0.11 0.13 -0.43 -0.04 1.46 1.01 2p4mB1 LYS 138 HD2 -0.08 0.01 -0.15 -0.04 1.69 1.44 2p4mB1 LYS 138 HD3 -0.13 -0.07 -0.11 -0.04 1.68 1.33 2p4mB1 LYS 138 HE2 -0.20 0.09 -0.20 -0.04 2.99 2.64 2p4mB1 LYS 138 HE3 -0.12 0.02 -0.24 -0.04 2.99 2.61 2p4mB1 LYS 139 H -0.12 0.63 0.14 -0.55 8.42 8.51 2p4mB1 LYS 139 HA -0.07 0.26 0.87 -0.75 4.32 4.62 2p4mB1 LYS 139 HB2 -0.11 -0.11 0.04 -0.04 1.87 1.65 2p4mB1 LYS 139 HB3 -0.07 -0.04 0.17 -0.04 1.79 1.80 2p4mB1 LYS 139 HG2 -0.07 0.05 -0.46 -0.04 1.46 0.94 2p4mB1 LYS 139 HG3 -0.07 -0.02 -0.11 -0.04 1.46 1.22 2p4mB1 LYS 139 HD2 -0.05 -0.07 -0.00 -0.04 1.69 1.53 2p4mB1 LYS 139 HD3 -0.05 0.15 -0.08 -0.04 1.68 1.66 2p4mB1 LYS 139 HE2 -0.04 0.14 -0.07 -0.04 2.99 2.98 2p4mB1 LYS 139 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 2p4mB1 THR 140 H -0.12 0.03 -0.05 -0.55 8.28 7.59 2p4mB1 THR 140 HA -0.09 0.29 0.72 -0.75 4.39 4.56 2p4mB1 THR 140 HB -0.18 0.00 0.02 -0.04 4.32 4.12 2p4mB1 THR 140 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.95 2p4mB1 GLN 141 H -0.10 0.64 0.16 -0.55 8.47 8.62 2p4mB1 GLN 141 HA -0.04 0.14 0.77 -0.75 4.36 4.47 2p4mB1 GLN 141 HB2 -0.04 0.01 -0.11 -0.04 2.15 1.96 2p4mB1 GLN 141 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 2p4mB1 GLN 141 HG2 -0.02 0.07 -0.19 -0.04 2.40 2.22 2p4mB1 GLN 141 HG3 -0.05 -0.00 -0.64 -0.04 2.39 1.65 2p4mB1 GLN 141 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 2p4mB1 GLN 141 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.64 2p4mB1 GLY 142 H -0.14 -0.02 -0.08 -0.55 8.43 7.65 2p4mB1 GLY 142 HA2 -0.04 -0.06 0.36 -0.51 4.01 3.76 2p4mB1 GLY 142 HA3 0.03 0.23 0.55 -0.51 4.01 4.31 2p4mB1 TRP 143 H 0.26 0.14 0.17 -0.55 7.97 8.00 2p4mB1 TRP 143 HA 0.05 0.11 0.79 -0.75 4.62 4.83 2p4mB1 TRP 143 HB2 0.02 0.03 0.08 -0.04 3.23 3.32 2p4mB1 TRP 143 HB3 -0.02 0.13 0.04 -0.04 3.23 3.34 2p4mB1 TRP 143 HD1 0.06 -0.02 -0.02 -0.04 7.22 7.20 2p4mB1 TRP 143 HE1 0.06 0.44 0.05 -0.04 10.20 10.70 2p4mB1 TRP 143 HE3 -0.05 0.01 -0.19 -0.04 7.59 7.32 2p4mB1 TRP 143 HZ2 0.28 0.06 -0.19 -0.04 7.44 7.55 2p4mB1 TRP 143 HZ3 -0.06 -0.03 -0.26 -0.04 7.13 6.74 2p4mB1 TRP 143 HH2 0.25 -0.03 -0.19 -0.04 7.19 7.18 2p4mB1 GLU 144 H 0.26 0.57 0.37 -0.55 8.60 9.25 2p4mB1 GLU 144 HA 0.13 0.08 0.67 -0.75 4.29 4.42 2p4mB1 GLU 144 HB2 0.14 -0.08 0.16 -0.04 2.09 2.28 2p4mB1 GLU 144 HB3 0.09 0.11 0.11 -0.04 1.99 2.26 2p4mB1 GLU 144 HG2 0.23 -0.02 -0.02 -0.04 2.34 2.49 2p4mB1 GLU 144 HG3 0.21 -0.07 -0.02 -0.04 2.34 2.41 2p4mB1 PRO 145 HA 0.03 0.09 0.75 -0.51 4.44 4.80 2p4mB1 PRO 145 HB2 0.02 0.01 0.02 -0.04 2.28 2.28 2p4mB1 PRO 145 HB3 0.03 0.03 0.21 -0.04 2.02 2.25 2p4mB1 PRO 145 HG2 0.04 -0.01 0.13 -0.04 2.03 2.14 2p4mB1 PRO 145 HG3 0.04 0.02 0.12 -0.04 2.03 2.17 2p4mB1 PRO 145 HD2 0.08 0.03 0.29 -0.04 3.68 4.03 2p4mB1 PRO 145 HD3 0.08 0.16 0.20 -0.04 3.65 4.05 2p4mB1 SER 146 H -0.03 0.47 0.37 -0.55 8.46 8.73 2p4mB1 SER 146 HA -0.03 0.23 0.96 -0.75 4.49 4.90 2p4mB1 SER 146 HB2 -0.14 -0.09 -0.01 -0.04 3.95 3.67 2p4mB1 SER 146 HB3 -0.12 0.08 -0.12 -0.04 3.93 3.73 2p4mB1 SER 147 H -0.04 0.21 0.14 -0.55 8.46 8.23 2p4mB1 SER 147 HA -0.01 0.24 0.86 -0.75 4.49 4.83 2p4mB1 SER 147 HB2 -0.03 0.03 -0.14 -0.04 3.95 3.77 2p4mB1 SER 147 HB3 0.01 -0.03 0.13 -0.04 3.93 3.99 2p4mB1 GLU 148 H -0.02 0.70 0.24 -0.55 8.60 8.97 2p4mB1 GLU 148 HA -0.08 0.20 0.80 -0.75 4.29 4.46 2p4mB1 GLU 148 HB2 -0.10 -0.02 -0.03 -0.04 2.09 1.90 2p4mB1 GLU 148 HB3 -0.10 -0.05 0.12 -0.04 1.99 1.93 2p4mB1 GLU 148 HG2 -0.12 0.10 -0.23 -0.04 2.34 2.05 2p4mB1 GLU 148 HG3 -0.09 -0.05 -0.30 -0.04 2.34 1.86 2p4mB1 ARG 149 H -0.10 0.66 0.47 -0.55 8.46 8.94 2p4mB1 ARG 149 HA -0.70 0.15 0.86 -0.75 4.34 3.89 2p4mB1 ARG 149 HB2 -0.04 -0.01 0.18 -0.04 1.90 1.99 2p4mB1 ARG 149 HB3 -0.14 -0.05 0.27 -0.04 1.80 1.84 2p4mB1 ARG 149 HG2 -0.85 0.05 0.08 -0.04 1.67 0.91 2p4mB1 ARG 149 HG3 -0.08 -0.05 0.03 -0.04 1.67 1.52 2p4mB1 ARG 149 HD2 -0.33 0.10 -0.54 -0.04 3.22 2.41 2p4mB1 ARG 149 HD3 -0.40 -0.03 -0.11 -0.04 3.22 2.64 2p4mB1 LEU 150 H -0.77 0.79 0.49 -0.55 8.37 8.33 2p4mB1 LEU 150 HA -0.29 0.40 1.15 -0.75 4.35 4.86 2p4mB1 LEU 150 HB2 -1.04 0.01 -0.07 -0.04 1.64 0.50 2p4mB1 LEU 150 HB3 -0.46 -0.02 -0.09 -0.04 1.64 1.03 2p4mB1 LEU 150 HG -0.26 -0.06 -0.61 -0.04 1.64 0.67 2p4mB1 LEU 150 HD13 -0.22 -0.02 -0.21 -0.04 0.93 0.44 2p4mB1 LEU 150 HD23 -0.12 0.01 -0.28 -0.04 0.89 0.47 2p4mB1 PHE 151 H -0.38 0.51 0.37 -0.55 8.34 8.28 2p4mB1 PHE 151 HA -0.09 0.16 0.52 -0.75 4.62 4.45 2p4mB1 PHE 151 HB2 0.07 -0.02 0.13 -0.04 3.15 3.28 2p4mB1 PHE 151 HB3 -0.18 0.03 -0.12 -0.04 3.06 2.74 2p4mB1 PHE 151 HD2 -0.09 0.10 -0.20 -0.04 7.28 7.06 2p4mB1 PHE 151 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 2p4mB1 PHE 151 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.14 2p4mB1 ALA 152 H 0.16 0.17 0.15 -0.55 8.40 8.34 2p4mB1 ALA 152 HA -0.19 0.28 0.88 -0.75 4.34 4.55 2p4mB1 ALA 152 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 2p4mB1 ARG 153 H -0.13 0.74 0.30 -0.55 8.46 8.81 2p4mB1 ARG 153 HA 0.06 0.02 0.53 -0.75 4.34 4.19 2p4mB1 ARG 153 HB2 0.24 0.11 -0.07 -0.04 1.90 2.14 2p4mB1 ARG 153 HB3 -0.07 0.01 0.00 -0.04 1.80 1.71 2p4mB1 ARG 153 HG2 0.04 0.00 -0.21 -0.04 1.67 1.46 2p4mB1 ARG 153 HG3 0.09 -0.03 0.06 -0.04 1.67 1.76 2p4mB1 ARG 153 HD2 0.12 0.01 -0.06 -0.04 3.22 3.24 2p4mB1 ARG 153 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.20 2p4mB1 GLY 154 H 0.03 0.17 0.13 -0.55 8.43 8.21 2p4mB1 GLY 154 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 2p4mB1 GLY 154 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 2p4mB1 GLY 155 H 0.03 0.03 -0.22 -0.55 8.43 7.72 2p4mB1 GLY 155 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 2p4mB1 GLY 155 HA3 0.06 0.12 0.55 -0.51 4.01 4.24 2p4mB1 MET 156 H -0.02 0.35 -0.39 -0.55 8.47 7.86 2p4mB1 MET 156 HA 0.01 0.21 0.96 -0.75 4.52 4.94 2p4mB1 MET 156 HB2 -0.08 0.09 0.05 -0.04 2.15 2.17 2p4mB1 MET 156 HB3 -0.09 0.03 0.01 -0.04 2.03 1.94 2p4mB1 MET 156 HG2 0.05 0.01 -0.05 -0.04 2.63 2.60 2p4mB1 MET 156 HG3 0.02 0.06 -0.19 -0.04 2.56 2.41 2p4mB1 MET 156 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2p4mB1 LEU 157 H -0.50 0.53 0.33 -0.55 8.37 8.17 2p4mB1 LEU 157 HA -0.41 0.22 0.99 -0.75 4.35 4.39 2p4mB1 LEU 157 HB2 -1.25 -0.01 0.02 -0.04 1.64 0.36 2p4mB1 LEU 157 HB3 -0.46 -0.07 0.16 -0.04 1.64 1.23 2p4mB1 LEU 157 HG -0.20 0.03 -0.22 -0.04 1.64 1.21 2p4mB1 LEU 157 HD13 -0.16 0.04 -0.15 -0.04 0.93 0.62 2p4mB1 LEU 157 HD23 -0.29 -0.02 -0.09 -0.04 0.89 0.44 2p4mB1 ILE 158 H -0.55 0.65 0.34 -0.55 8.25 8.15 2p4mB1 ILE 158 HA -0.24 0.21 1.15 -0.75 4.18 4.54 2p4mB1 ILE 158 HB -1.10 0.01 0.11 -0.04 1.89 0.87 2p4mB1 ILE 158 HG12 -0.20 -0.02 -0.07 -0.04 1.49 1.15 2p4mB1 ILE 158 HG13 -0.24 0.02 -0.19 -0.04 1.21 0.76 2p4mB1 ILE 158 HG23 -0.14 -0.01 -0.16 -0.04 0.93 0.58 2p4mB1 ILE 158 HD13 -0.35 0.01 -0.15 -0.04 0.88 0.35 2p4mB1 GLY 159 H -0.16 0.87 0.43 -0.55 8.43 9.03 2p4mB1 GLY 159 HA2 -0.13 0.44 1.09 -0.51 4.01 4.90 2p4mB1 GLY 159 HA3 -0.01 -0.06 0.30 -0.51 4.01 3.73 2p4mB1 ASN 160 H -0.12 0.65 0.38 -0.55 8.53 8.90 2p4mB1 ASN 160 HA -0.13 0.32 1.03 -0.75 4.76 5.22 2p4mB1 ASN 160 HB2 -0.10 -0.01 0.18 -0.04 2.88 2.90 2p4mB1 ASN 160 HB3 -0.23 -0.02 0.08 -0.04 2.79 2.58 2p4mB1 ASN 160 HD21 -0.05 -0.05 0.01 -0.04 7.03 6.90 2p4mB1 ASN 160 HD22 -0.12 0.10 0.17 -0.04 7.74 7.84 2p4mB1 ASN 161 H -0.19 0.62 0.35 -0.55 8.53 8.77 2p4mB1 ASN 161 HA -0.18 0.22 1.03 -0.75 4.76 5.08 2p4mB1 ASN 161 HB2 -0.15 -0.02 -0.25 -0.04 2.88 2.43 2p4mB1 ASN 161 HB3 -0.29 -0.06 0.01 -0.04 2.79 2.41 2p4mB1 ASN 161 HD21 -0.20 -0.04 -0.25 -0.04 7.03 6.50 2p4mB1 ASN 161 HD22 -0.23 0.02 -0.20 -0.04 7.74 7.29 2p4mB1 PHE 162 H -0.03 0.25 0.19 -0.55 8.34 8.19 2p4mB1 PHE 162 HA -0.06 0.13 0.99 -0.75 4.62 4.92 2p4mB1 PHE 162 HB2 -0.04 0.00 0.26 -0.04 3.15 3.33 2p4mB1 PHE 162 HB3 -0.04 0.03 0.10 -0.04 3.06 3.11 2p4mB1 PHE 162 HD2 -0.02 0.03 0.06 -0.04 7.28 7.30 2p4mB1 PHE 162 HE2 -0.00 0.00 -0.00 -0.04 7.38 7.34 2p4mB1 PHE 162 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 2p4mB1 MET 163 H -0.07 0.53 0.27 -0.55 8.47 8.66 2p4mB1 MET 163 HA -0.06 0.15 0.64 -0.75 4.52 4.50 2p4mB1 MET 163 HB2 -0.28 0.12 0.05 -0.04 2.15 2.00 2p4mB1 MET 163 HB3 -0.14 -0.05 0.00 -0.04 2.03 1.80 2p4mB1 MET 163 HG2 -0.71 -0.10 -0.24 -0.04 2.63 1.55 2p4mB1 MET 163 HG3 -2.33 0.00 -0.12 -0.04 2.56 0.07 2p4mB1 MET 163 HE3 -1.51 0.00 -0.11 -0.04 2.10 0.45 2p4mB1 ALA 164 H 0.31 0.27 0.18 -0.55 8.40 8.61 2p4mB1 ALA 164 HA 0.17 0.13 0.65 -0.75 4.34 4.53 2p4mB1 ALA 164 HB3 0.12 0.02 -0.09 -0.04 1.41 1.42 2p4mB1 LEU 165 H 0.04 0.67 0.26 -0.55 8.37 8.80 2p4mB1 LEU 165 HA -0.21 0.24 0.91 -0.75 4.35 4.54 2p4mB1 LEU 165 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 2p4mB1 LEU 165 HB3 -0.20 0.02 -0.06 -0.04 1.64 1.36 2p4mB1 LEU 165 HG -1.65 -0.01 -0.19 -0.04 1.64 -0.25 2p4mB1 LEU 165 HD13 -0.19 -0.01 -0.16 -0.04 0.93 0.53 2p4mB1 LEU 165 HD23 -1.32 0.01 -0.28 -0.04 0.89 -0.74 2p4mB1 LYS 166 H -0.06 0.64 0.17 -0.55 8.42 8.62 2p4mB1 LYS 166 HA -0.22 0.15 0.71 -0.75 4.32 4.20 2p4mB1 LYS 166 HB2 -0.05 0.11 -0.00 -0.04 1.87 1.89 2p4mB1 LYS 166 HB3 -0.10 0.02 -0.00 -0.04 1.79 1.67 2p4mB1 LYS 166 HG2 -0.11 -0.03 -0.01 -0.04 1.46 1.28 2p4mB1 LYS 166 HG3 0.05 -0.05 -0.07 -0.04 1.46 1.35 2p4mB1 LYS 166 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2p4mB1 LYS 166 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 2p4mB1 LYS 166 HE2 0.08 -0.03 -0.36 -0.04 2.99 2.64 2p4mB1 LYS 166 HE3 0.02 0.18 -0.13 -0.04 2.99 3.02 2p4mB1 LEU 167 H -0.15 0.50 0.12 -0.55 8.37 8.30 2p4mB1 LEU 167 HA -0.07 0.16 0.88 -0.75 4.35 4.57 2p4mB1 LEU 167 HB2 -0.06 0.14 -0.29 -0.04 1.64 1.40 2p4mB1 LEU 167 HB3 -0.05 0.12 -0.10 -0.04 1.64 1.56 2p4mB1 LEU 167 HG 0.02 -0.05 -0.43 -0.04 1.64 1.14 2p4mB1 LEU 167 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 2p4mB1 LEU 167 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 2p4mB1 GLU 168 H -0.06 0.74 0.26 -0.55 8.60 9.00 2p4mB1 GLU 168 HA -0.04 -0.04 0.54 -0.75 4.29 4.00 2p4mB1 GLU 168 HB2 -0.04 0.07 0.10 -0.04 2.09 2.18 2p4mB1 GLU 168 HB3 -0.04 -0.01 0.18 -0.04 1.99 2.08 2p4mB1 GLU 168 HG2 -0.02 -0.00 -0.19 -0.04 2.34 2.08 2p4mB1 GLU 168 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2p4mB1 GLY 169 H -0.03 0.10 0.19 -0.55 8.43 8.15 2p4mB1 GLY 169 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 2p4mB1 GLY 169 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 2p4mB1 GLY 170 H -0.05 0.42 -0.29 -0.55 8.43 7.97 2p4mB1 GLY 170 HA2 -0.06 -0.03 0.36 -0.51 4.01 3.76 2p4mB1 GLY 170 HA3 -0.03 0.12 0.73 -0.51 4.01 4.32 2p4mB1 GLY 171 H -0.08 0.05 0.14 -0.55 8.43 7.99 2p4mB1 GLY 171 HA2 0.03 -0.01 0.37 -0.51 4.01 3.88 2p4mB1 GLY 171 HA3 -0.00 0.20 0.66 -0.51 4.01 4.36 2p4mB1 HIS 172 H 0.15 0.18 0.20 -0.55 8.41 8.39 2p4mB1 HIS 172 HA 0.06 0.35 1.00 -0.75 4.63 5.28 2p4mB1 HIS 172 HB2 0.04 -0.04 0.02 -0.04 3.26 3.25 2p4mB1 HIS 172 HB3 0.06 -0.02 -0.08 -0.04 3.20 3.12 2p4mB1 HIS 172 HD2 0.04 -0.01 -0.29 -0.04 6.97 6.67 2p4mB1 HIS 172 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 2p4mB1 TYR 173 H 0.22 0.69 0.23 -0.55 8.29 8.88 2p4mB1 TYR 173 HA 0.10 0.11 0.85 -0.75 4.56 4.86 2p4mB1 TYR 173 HB2 0.03 0.07 -0.06 -0.04 3.06 3.06 2p4mB1 TYR 173 HB3 0.02 0.00 0.09 -0.04 2.98 3.05 2p4mB1 TYR 173 HD2 0.07 0.02 0.00 -0.04 7.15 7.20 2p4mB1 TYR 173 HE2 0.03 -0.08 -0.02 -0.04 6.85 6.74 2p4mB1 LEU 174 H 0.07 0.13 0.15 -0.55 8.37 8.18 2p4mB1 LEU 174 HA 0.04 0.20 0.54 -0.75 4.35 4.37 2p4mB1 LEU 174 HB2 0.03 -0.07 0.11 -0.04 1.64 1.67 2p4mB1 LEU 174 HB3 0.04 0.11 0.06 -0.04 1.64 1.81 2p4mB1 LEU 174 HG 0.08 -0.03 -0.02 -0.04 1.64 1.62 2p4mB1 LEU 174 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2p4mB1 LEU 174 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2p4mB1 CYS 175 H 0.05 0.68 0.21 -0.55 8.50 8.88 2p4mB1 CYS 175 HA -0.19 0.23 0.68 -0.75 4.58 4.54 2p4mB1 CYS 175 HB2 -0.46 -0.03 -0.25 -0.04 2.97 2.19 2p4mB1 CYS 175 HB3 0.15 -0.05 -0.11 -0.04 2.97 2.92 2p4mB1 GLU 176 H -0.05 0.65 0.27 -0.55 8.60 8.92 2p4mB1 GLU 176 HA -0.00 0.21 1.15 -0.75 4.29 4.89 2p4mB1 GLU 176 HB2 0.07 -0.02 0.13 -0.04 2.09 2.23 2p4mB1 GLU 176 HB3 -0.02 -0.04 0.18 -0.04 1.99 2.07 2p4mB1 GLU 176 HG2 -0.13 0.10 -0.16 -0.04 2.34 2.11 2p4mB1 GLU 176 HG3 -0.32 0.00 0.07 -0.04 2.34 2.06 2p4mB1 PHE 177 H 0.02 0.68 0.44 -0.55 8.34 8.92 2p4mB1 PHE 177 HA -0.19 0.30 1.02 -0.75 4.62 5.00 2p4mB1 PHE 177 HB2 -0.23 -0.05 0.18 -0.04 3.15 3.01 2p4mB1 PHE 177 HB3 -0.23 0.01 -0.09 -0.04 3.06 2.71 2p4mB1 PHE 177 HD2 -0.28 -0.05 -0.42 -0.04 7.28 6.49 2p4mB1 PHE 177 HE2 -0.36 -0.01 -0.19 -0.04 7.38 6.78 2p4mB1 PHE 177 HZ -0.65 0.01 -0.16 -0.04 7.32 6.47 2p4mB1 LYS 178 H -0.14 0.63 0.34 -0.55 8.42 8.69 2p4mB1 LYS 178 HA -0.10 0.32 0.81 -0.75 4.32 4.59 2p4mB1 LYS 178 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.83 2p4mB1 LYS 178 HB3 -0.10 -0.08 0.24 -0.04 1.79 1.81 2p4mB1 LYS 178 HG2 -0.11 0.01 -0.20 -0.04 1.46 1.12 2p4mB1 LYS 178 HG3 -0.08 0.05 0.04 -0.04 1.46 1.44 2p4mB1 LYS 178 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 2p4mB1 LYS 178 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.52 2p4mB1 LYS 178 HE2 -0.07 -0.00 -0.09 -0.04 2.99 2.79 2p4mB1 LYS 178 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.85 2p4mB1 THR 179 H -0.17 0.67 0.26 -0.55 8.28 8.49 2p4mB1 THR 179 HA -0.23 0.38 1.23 -0.75 4.39 5.01 2p4mB1 THR 179 HB -0.48 -0.06 0.02 -0.04 4.32 3.76 2p4mB1 THR 179 HG23 -0.65 0.01 -0.20 -0.04 1.22 0.34 2p4mB1 THR 180 H -0.22 0.70 0.41 -0.55 8.28 8.63 2p4mB1 THR 180 HA -0.26 0.24 1.15 -0.75 4.39 4.76 2p4mB1 THR 180 HB -0.09 -0.05 0.19 -0.04 4.32 4.32 2p4mB1 THR 180 HG23 -0.08 0.00 -0.15 -0.04 1.22 0.95 2p4mB1 TYR 181 H -0.07 0.89 0.40 -0.55 8.29 8.97 2p4mB1 TYR 181 HA 0.27 0.23 0.99 -0.75 4.56 5.30 2p4mB1 TYR 181 HB2 -0.20 -0.09 0.18 -0.04 3.06 2.90 2p4mB1 TYR 181 HB3 0.15 -0.01 -0.01 -0.04 2.98 3.07 2p4mB1 TYR 181 HD2 0.04 0.08 -0.13 -0.04 7.15 7.10 2p4mB1 TYR 181 HE2 -0.30 0.00 -0.16 -0.04 6.85 6.35 2p4mB1 LYS 182 H 0.38 0.82 0.35 -0.55 8.42 9.41 2p4mB1 LYS 182 HA 0.24 0.16 1.04 -0.75 4.32 5.01 2p4mB1 LYS 182 HB2 0.11 -0.06 0.18 -0.04 1.87 2.06 2p4mB1 LYS 182 HB3 0.09 0.09 0.02 -0.04 1.79 1.95 2p4mB1 LYS 182 HG2 0.05 0.04 -0.17 -0.04 1.46 1.33 2p4mB1 LYS 182 HG3 0.07 -0.04 -0.41 -0.04 1.46 1.04 2p4mB1 LYS 182 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 2p4mB1 LYS 182 HD3 0.02 0.02 -0.06 -0.04 1.68 1.62 2p4mB1 LYS 182 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 2p4mB1 LYS 182 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.83 2p4mB1 ALA 183 H 0.36 0.17 0.14 -0.55 8.40 8.52 2p4mB1 ALA 183 HA 0.04 0.07 0.63 -0.75 4.34 4.31 2p4mB1 ALA 183 HB3 -0.39 0.03 0.13 -0.04 1.41 1.13 2p4mB1 LYS 184 H -0.05 0.62 0.34 -0.55 8.42 8.78 2p4mB1 LYS 184 HA -0.00 0.09 0.57 -0.75 4.32 4.22 2p4mB1 LYS 184 HB2 -0.04 0.12 -0.10 -0.04 1.87 1.81 2p4mB1 LYS 184 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 2p4mB1 LYS 184 HG2 -0.01 -0.06 -0.06 -0.04 1.46 1.29 2p4mB1 LYS 184 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.24 2p4mB1 LYS 184 HD2 -0.03 0.22 -0.25 -0.04 1.69 1.59 2p4mB1 LYS 184 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2p4mB1 LYS 184 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.79 2p4mB1 LYS 184 HE3 -0.05 -0.03 -0.22 -0.04 2.99 2.66 2p4mB1 LYS 185 H -0.07 0.18 -0.32 -0.55 8.42 7.66 2p4mB1 LYS 185 HA -0.02 0.09 0.43 -0.75 4.32 4.07 2p4mB1 LYS 185 HB2 -0.03 0.00 0.11 -0.04 1.87 1.91 2p4mB1 LYS 185 HB3 -0.03 0.03 -0.05 -0.04 1.79 1.69 2p4mB1 LYS 185 HG2 -0.08 -0.02 -0.04 -0.04 1.46 1.28 2p4mB1 LYS 185 HG3 -0.08 0.06 -0.32 -0.04 1.46 1.08 2p4mB1 LYS 185 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 2p4mB1 LYS 185 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2p4mB1 LYS 185 HE2 -0.05 0.07 -0.13 -0.04 2.99 2.84 2p4mB1 LYS 185 HE3 -0.05 0.06 -0.03 -0.04 2.99 2.93 2p4mB1 PRO 186 HA -0.02 0.06 0.61 -0.51 4.44 4.58 2p4mB1 PRO 186 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 2p4mB1 PRO 186 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2p4mB1 PRO 186 HG2 -0.01 0.02 0.10 -0.04 2.03 2.09 2p4mB1 PRO 186 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 2p4mB1 PRO 186 HD2 -0.02 0.09 0.22 -0.04 3.68 3.93 2p4mB1 PRO 186 HD3 -0.01 0.12 0.10 -0.04 3.65 3.82 2p4mB1 VAL 187 H -0.04 0.17 0.19 -0.55 8.24 8.01 2p4mB1 VAL 187 HA -0.07 0.18 0.70 -0.75 4.13 4.19 2p4mB1 VAL 187 HB -0.17 -0.06 0.03 -0.04 2.12 1.88 2p4mB1 VAL 187 HG13 -0.22 0.08 -0.37 -0.04 0.97 0.41 2p4mB1 VAL 187 HG23 -0.41 0.02 -0.16 -0.04 0.95 0.36 2p4mB1 LYS 188 H -0.05 0.14 0.06 -0.55 8.42 8.02 2p4mB1 LYS 188 HA 0.01 0.05 0.62 -0.75 4.32 4.24 2p4mB1 LYS 188 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.88 2p4mB1 LYS 188 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 2p4mB1 LYS 188 HG2 0.01 0.12 -0.23 -0.04 1.46 1.31 2p4mB1 LYS 188 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 2p4mB1 LYS 188 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2p4mB1 LYS 188 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 2p4mB1 LYS 188 HE2 0.01 0.05 -0.06 -0.04 2.99 2.94 2p4mB1 LYS 188 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2p4mB1 MET 189 H 0.04 0.09 0.15 -0.55 8.47 8.20 2p4mB1 MET 189 HA 0.13 0.13 0.42 -0.75 4.52 4.45 2p4mB1 MET 189 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 2p4mB1 MET 189 HB3 0.06 0.05 0.01 -0.04 2.03 2.10 2p4mB1 MET 189 HG2 0.06 0.06 0.07 -0.04 2.63 2.78 2p4mB1 MET 189 HG3 0.06 -0.11 -0.01 -0.04 2.56 2.46 2p4mB1 MET 189 HE3 0.02 -0.03 -0.33 -0.04 2.10 1.72 2p4mB1 PRO 190 HA 0.01 0.06 0.57 -0.51 4.44 4.57 2p4mB1 PRO 190 HB2 -0.04 0.14 0.00 -0.04 2.28 2.34 2p4mB1 PRO 190 HB3 -0.07 0.28 0.12 -0.04 2.02 2.30 2p4mB1 PRO 190 HG2 0.13 -0.00 -0.08 -0.04 2.03 2.04 2p4mB1 PRO 190 HG3 0.10 -0.03 0.01 -0.04 2.03 2.07 2p4mB1 PRO 190 HD2 0.07 0.01 0.13 -0.04 3.68 3.84 2p4mB1 PRO 190 HD3 0.10 0.18 0.13 -0.04 3.65 4.02 2p4mB1 GLY 191 H 0.05 0.09 0.14 -0.55 8.43 8.17 2p4mB1 GLY 191 HA2 0.13 0.08 0.67 -0.51 4.01 4.38 2p4mB1 GLY 191 HA3 0.11 0.02 0.39 -0.51 4.01 4.02 2p4mB1 TYR 192 H 0.25 0.05 0.20 -0.55 8.29 8.24 2p4mB1 TYR 192 HA 0.06 0.21 0.70 -0.75 4.56 4.78 2p4mB1 TYR 192 HB2 0.03 -0.06 0.24 -0.04 3.06 3.23 2p4mB1 TYR 192 HB3 0.03 -0.03 0.21 -0.04 2.98 3.15 2p4mB1 TYR 192 HD2 -0.02 -0.04 -0.00 -0.04 7.15 7.05 2p4mB1 TYR 192 HE2 -0.14 -0.03 -0.02 -0.04 6.85 6.62 2p4mB1 HIS 193 H -0.46 0.67 0.48 -0.55 8.41 8.56 2p4mB1 HIS 193 HA -0.01 0.05 0.71 -0.75 4.63 4.62 2p4mB1 HIS 193 HB2 0.00 0.18 0.18 -0.04 3.26 3.57 2p4mB1 HIS 193 HB3 0.02 0.00 -0.32 -0.04 3.20 2.86 2p4mB1 HIS 193 HD2 -0.13 0.06 -0.14 -0.04 6.97 6.71 2p4mB1 HIS 193 HE1 -0.00 -0.07 -0.14 -0.04 7.75 7.49 2p4mB1 TYR 194 H 0.20 0.69 0.39 -0.55 8.29 9.02 2p4mB1 TYR 194 HA -0.21 0.38 1.09 -0.75 4.56 5.07 2p4mB1 TYR 194 HB2 -0.04 -0.00 -0.03 -0.04 3.06 2.95 2p4mB1 TYR 194 HB3 -0.08 -0.03 -0.08 -0.04 2.98 2.75 2p4mB1 TYR 194 HD2 -0.03 0.03 -0.32 -0.04 7.15 6.79 2p4mB1 TYR 194 HE2 0.06 -0.01 -0.06 -0.04 6.85 6.79 2p4mB1 VAL 195 H -0.04 0.46 0.27 -0.55 8.24 8.37 2p4mB1 VAL 195 HA -0.06 0.30 0.84 -0.75 4.13 4.45 2p4mB1 VAL 195 HB -0.09 -0.07 0.05 -0.04 2.12 1.97 2p4mB1 VAL 195 HG13 -0.08 -0.00 -0.36 -0.04 0.97 0.49 2p4mB1 VAL 195 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 2p4mB1 ASP 196 H -0.03 0.64 0.25 -0.55 8.40 8.70 2p4mB1 ASP 196 HA -0.03 0.21 1.05 -0.75 4.63 5.11 2p4mB1 ASP 196 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 2p4mB1 ASP 196 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 2p4mB1 ARG 197 H -0.04 0.66 0.40 -0.55 8.46 8.92 2p4mB1 ARG 197 HA -0.02 0.49 1.19 -0.75 4.34 5.25 2p4mB1 ARG 197 HB2 -0.08 -0.07 -0.08 -0.04 1.90 1.63 2p4mB1 ARG 197 HB3 -0.06 -0.04 -0.16 -0.04 1.80 1.50 2p4mB1 ARG 197 HG2 -0.03 0.11 -0.14 -0.04 1.67 1.57 2p4mB1 ARG 197 HG3 -0.05 -0.03 -0.42 -0.04 1.67 1.13 2p4mB1 ARG 197 HD2 -0.10 -0.04 -0.21 -0.04 3.22 2.84 2p4mB1 ARG 197 HD3 -0.07 0.05 -0.24 -0.04 3.22 2.93 2p4mB1 LYS 198 H 0.01 0.53 0.30 -0.55 8.42 8.70 2p4mB1 LYS 198 HA 0.03 0.08 0.77 -0.75 4.32 4.46 2p4mB1 LYS 198 HB2 0.03 0.04 0.02 -0.04 1.87 1.91 2p4mB1 LYS 198 HB3 0.03 -0.00 0.20 -0.04 1.79 1.97 2p4mB1 LYS 198 HG2 0.05 -0.01 -0.27 -0.04 1.46 1.20 2p4mB1 LYS 198 HG3 0.05 0.03 -0.01 -0.04 1.46 1.49 2p4mB1 LYS 198 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2p4mB1 LYS 198 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.63 2p4mB1 LYS 198 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 2p4mB1 LYS 198 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 2p4mB1 LEU 199 H 0.08 0.26 0.04 -0.55 8.37 8.20 2p4mB1 LEU 199 HA 0.08 0.36 1.09 -0.75 4.35 5.13 2p4mB1 LEU 199 HB2 0.01 -0.03 -0.13 -0.04 1.64 1.44 2p4mB1 LEU 199 HB3 0.13 -0.06 0.04 -0.04 1.64 1.71 2p4mB1 LEU 199 HG 0.08 0.07 -0.14 -0.04 1.64 1.61 2p4mB1 LEU 199 HD13 -0.02 0.01 -0.29 -0.04 0.93 0.59 2p4mB1 LEU 199 HD23 0.22 -0.00 -0.31 -0.04 0.89 0.76 2p4mB1 ASP 200 H 0.11 0.75 0.32 -0.55 8.40 9.04 2p4mB1 ASP 200 HA 0.15 0.14 0.99 -0.75 4.63 5.16 2p4mB1 ASP 200 HB2 0.08 -0.01 0.03 -0.04 2.71 2.77 2p4mB1 ASP 200 HB3 0.09 0.08 -0.14 -0.04 2.70 2.69 2p4mB1 VAL 201 H 0.17 0.15 0.13 -0.55 8.24 8.14 2p4mB1 VAL 201 HA 0.16 0.19 0.96 -0.75 4.13 4.69 2p4mB1 VAL 201 HB 0.17 -0.01 0.16 -0.04 2.12 2.40 2p4mB1 VAL 201 HG13 0.16 0.01 -0.07 -0.04 0.97 1.03 2p4mB1 VAL 201 HG23 0.32 -0.02 -0.02 -0.04 0.95 1.20 2p4mB1 THR 202 H 0.09 0.47 0.29 -0.55 8.28 8.58 2p4mB1 THR 202 HA 0.06 0.15 0.65 -0.75 4.39 4.50 2p4mB1 THR 202 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 2p4mB1 THR 202 HG23 0.05 0.02 -0.11 -0.04 1.22 1.14 2p4mB1 ASN 203 H 0.05 0.37 0.24 -0.55 8.53 8.65 2p4mB1 ASN 203 HA -0.08 0.15 0.53 -0.75 4.76 4.61 2p4mB1 ASN 203 HB2 -0.03 0.03 -0.28 -0.04 2.88 2.56 2p4mB1 ASN 203 HB3 -0.05 -0.07 -0.06 -0.04 2.79 2.57 2p4mB1 ASN 203 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.90 2p4mB1 ASN 203 HD22 -0.05 -0.01 -0.04 -0.04 7.74 7.59 2p4mB1 HIS 204 H -0.33 0.36 0.21 -0.55 8.41 8.12 2p4mB1 HIS 204 HA -0.21 0.11 0.46 -0.75 4.63 4.24 2p4mB1 HIS 204 HB2 -0.44 0.02 0.28 -0.04 3.26 3.09 2p4mB1 HIS 204 HB3 -0.18 0.06 0.17 -0.04 3.20 3.21 2p4mB1 HIS 204 HD2 -0.02 -0.01 -0.28 -0.04 6.97 6.61 2p4mB1 HIS 204 HE1 -0.29 0.01 -0.10 -0.04 7.75 7.32 2p4mB1 ASN 205 H -0.16 0.36 0.28 -0.55 8.53 8.46 2p4mB1 ASN 205 HA -0.20 0.27 0.95 -0.75 4.76 5.03 2p4mB1 ASN 205 HB2 -0.11 -0.07 0.23 -0.04 2.88 2.90 2p4mB1 ASN 205 HB3 -0.12 0.10 0.11 -0.04 2.79 2.84 2p4mB1 ASN 205 HD21 -0.08 0.00 -0.06 -0.04 7.03 6.85 2p4mB1 ASN 205 HD22 -0.08 0.11 0.02 -0.04 7.74 7.75 2p4mB1 LYS 206 H -0.11 0.15 0.18 -0.55 8.42 8.09 2p4mB1 LYS 206 HA -0.10 0.15 0.26 -0.75 4.32 3.87 2p4mB1 LYS 206 HB2 -0.06 -0.04 0.14 -0.04 1.87 1.87 2p4mB1 LYS 206 HB3 -0.04 0.08 0.06 -0.04 1.79 1.85 2p4mB1 LYS 206 HG2 -0.06 0.06 0.06 -0.04 1.46 1.48 2p4mB1 LYS 206 HG3 -0.09 -0.06 0.12 -0.04 1.46 1.40 2p4mB1 LYS 206 HD2 -0.05 0.01 0.05 -0.04 1.69 1.65 2p4mB1 LYS 206 HD3 -0.04 -0.01 0.05 -0.04 1.68 1.64 2p4mB1 LYS 206 HE2 -0.03 0.02 0.02 -0.04 2.99 2.97 2p4mB1 LYS 206 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 2p4mB1 ASP 207 H -0.08 -0.05 -0.16 -0.55 8.40 7.56 2p4mB1 ASP 207 HA 0.05 0.34 0.88 -0.75 4.63 5.16 2p4mB1 ASP 207 HB2 -0.00 0.07 0.17 -0.04 2.71 2.91 2p4mB1 ASP 207 HB3 -0.01 0.05 0.00 -0.04 2.70 2.70 2p4mB1 TYR 208 H -0.25 0.38 -0.30 -0.55 8.29 7.57 2p4mB1 TYR 208 HA -0.17 0.09 0.32 -0.75 4.56 4.04 2p4mB1 TYR 208 HB2 -0.14 0.20 -0.08 -0.04 3.06 3.00 2p4mB1 TYR 208 HB3 -0.27 -0.06 0.17 -0.04 2.98 2.78 2p4mB1 TYR 208 HD2 -0.25 -0.01 -0.14 -0.04 7.15 6.71 2p4mB1 TYR 208 HE2 -0.42 0.02 -0.02 -0.04 6.85 6.39 2p4mB1 THR 209 H -0.07 -0.05 -0.37 -0.55 8.28 7.24 2p4mB1 THR 209 HA -0.07 0.14 0.67 -0.75 4.39 4.38 2p4mB1 THR 209 HB -0.03 0.09 0.13 -0.04 4.32 4.48 2p4mB1 THR 209 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.19 2p4mB1 SER 210 H -0.14 -0.04 -0.07 -0.55 8.46 7.67 2p4mB1 SER 210 HA -0.16 0.45 0.75 -0.75 4.49 4.77 2p4mB1 SER 210 HB2 -0.11 -0.18 0.09 -0.04 3.95 3.71 2p4mB1 SER 210 HB3 -0.10 0.08 0.02 -0.04 3.93 3.89 2p4mB1 VAL 211 H -0.24 0.63 0.25 -0.55 8.24 8.34 2p4mB1 VAL 211 HA -0.19 0.16 0.98 -0.75 4.13 4.32 2p4mB1 VAL 211 HB -0.85 -0.04 -0.02 -0.04 2.12 1.17 2p4mB1 VAL 211 HG13 -0.39 0.01 -0.08 -0.04 0.97 0.46 2p4mB1 VAL 211 HG23 -1.06 -0.01 -0.24 -0.04 0.95 -0.40 2p4mB1 GLU 212 H -0.04 0.84 0.36 -0.55 8.60 9.22 2p4mB1 GLU 212 HA -0.00 0.32 1.17 -0.75 4.29 5.02 2p4mB1 GLU 212 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.96 2p4mB1 GLU 212 HB3 -0.01 -0.13 0.13 -0.04 1.99 1.94 2p4mB1 GLU 212 HG2 0.02 0.06 -0.09 -0.04 2.34 2.28 2p4mB1 GLU 212 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2p4mB1 GLN 213 H 0.07 0.75 0.44 -0.55 8.47 9.18 2p4mB1 GLN 213 HA 0.13 0.18 1.24 -0.75 4.36 5.15 2p4mB1 GLN 213 HB2 0.18 0.00 0.03 -0.04 2.15 2.33 2p4mB1 GLN 213 HB3 0.18 0.07 -0.10 -0.04 2.02 2.13 2p4mB1 GLN 213 HG2 0.31 -0.01 -0.15 -0.04 2.40 2.51 2p4mB1 GLN 213 HG3 0.27 -0.09 -0.40 -0.04 2.39 2.13 2p4mB1 GLN 213 HE21 0.25 0.32 -0.03 -0.04 6.97 7.48 2p4mB1 GLN 213 HE22 0.22 0.01 -0.18 -0.04 7.69 7.70 2p4mB1 CYS 214 H 0.10 0.72 0.43 -0.55 8.50 9.21 2p4mB1 CYS 214 HA 0.06 0.30 1.10 -0.75 4.58 5.28 2p4mB1 CYS 214 HB2 0.05 -0.04 0.04 -0.04 2.97 2.98 2p4mB1 CYS 214 HB3 0.06 -0.04 0.14 -0.04 2.97 3.09 2p4mB1 GLU 215 H 0.06 0.70 0.36 -0.55 8.60 9.18 2p4mB1 GLU 215 HA 0.05 0.37 1.05 -0.75 4.29 5.01 2p4mB1 GLU 215 HB2 0.06 -0.07 -0.21 -0.04 2.09 1.82 2p4mB1 GLU 215 HB3 0.05 0.00 -0.08 -0.04 1.99 1.92 2p4mB1 GLU 215 HG2 0.02 0.04 -0.36 -0.04 2.34 1.99 2p4mB1 GLU 215 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.15 2p4mB1 ILE 216 H 0.03 0.45 0.35 -0.55 8.25 8.54 2p4mB1 ILE 216 HA 0.05 0.48 1.11 -0.75 4.18 5.06 2p4mB1 ILE 216 HB 0.03 -0.11 0.19 -0.04 1.89 1.96 2p4mB1 ILE 216 HG12 0.04 -0.08 -0.19 -0.04 1.49 1.22 2p4mB1 ILE 216 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.15 2p4mB1 ILE 216 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 2p4mB1 ILE 216 HD13 0.05 0.06 0.07 -0.04 0.88 1.01 2p4mB1 SER 217 H 0.04 0.70 0.33 -0.55 8.46 8.98 2p4mB1 SER 217 HA -0.01 0.30 1.07 -0.75 4.49 5.09 2p4mB1 SER 217 HB2 0.03 0.11 0.19 -0.04 3.95 4.24 2p4mB1 SER 217 HB3 -0.02 -0.06 -0.10 -0.04 3.93 3.71 2p4mB1 ILE 218 H -0.04 0.61 0.29 -0.55 8.25 8.56 2p4mB1 ILE 218 HA -0.06 0.18 1.07 -0.75 4.18 4.62 2p4mB1 ILE 218 HB -0.03 -0.07 0.10 -0.04 1.89 1.85 2p4mB1 ILE 218 HG12 0.00 0.09 -0.08 -0.04 1.49 1.46 2p4mB1 ILE 218 HG13 0.00 -0.11 -0.46 -0.04 1.21 0.61 2p4mB1 ILE 218 HG23 -0.03 0.04 -0.04 -0.04 0.93 0.85 2p4mB1 ILE 218 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2p4mB1 ALA 219 H -0.26 0.73 0.27 -0.55 8.40 8.60 2p4mB1 ALA 219 HA -0.17 0.20 1.02 -0.75 4.34 4.63 2p4mB1 ALA 219 HB3 -0.89 -0.02 0.08 -0.04 1.41 0.53 2p4mB1 ARG 220 H 0.02 0.70 0.45 -0.55 8.46 9.08 2p4mB1 ARG 220 HA -0.01 0.04 0.65 -0.75 4.34 4.27 2p4mB1 ARG 220 HB2 0.02 0.06 0.09 -0.04 1.90 2.03 2p4mB1 ARG 220 HB3 -0.01 0.06 -0.13 -0.04 1.80 1.68 2p4mB1 ARG 220 HG2 0.01 0.00 -0.13 -0.04 1.67 1.50 2p4mB1 ARG 220 HG3 0.09 -0.08 -0.13 -0.04 1.67 1.50 2p4mB1 ARG 220 HD2 -0.02 0.14 -0.10 -0.04 3.22 3.20 2p4mB1 ARG 220 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.07 2p4mB1 LYS 221 H 0.05 0.09 0.13 -0.55 8.42 8.13 2p4mB1 LYS 221 HA 0.17 0.17 0.80 -0.75 4.32 4.70 2p4mB1 LYS 221 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 2p4mB1 LYS 221 HB3 0.09 0.06 0.10 -0.04 1.79 2.01 2p4mB1 LYS 221 HG2 0.08 0.09 0.05 -0.04 1.46 1.64 2p4mB1 LYS 221 HG3 0.05 -0.08 -0.02 -0.04 1.46 1.37 2p4mB1 LYS 221 HD2 0.04 -0.03 0.00 -0.04 1.69 1.66 2p4mB1 LYS 221 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 2p4mB1 LYS 221 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 2p4mB1 LYS 221 HE3 0.03 -0.05 -0.13 -0.04 2.99 2.79 2p4mB1 PRO 222 HA 0.07 -0.03 0.34 -0.51 4.44 4.32 2p4mB1 PRO 222 HB2 0.10 -0.00 -0.13 -0.04 2.28 2.21 2p4mB1 PRO 222 HB3 0.16 0.04 0.00 -0.04 2.02 2.17 2p4mB1 PRO 222 HG2 0.21 0.02 0.06 -0.04 2.03 2.27 2p4mB1 PRO 222 HG3 0.46 0.04 0.03 -0.04 2.03 2.51 2p4mB1 PRO 222 HD2 0.16 0.06 0.21 -0.04 3.68 4.07 2p4mB1 PRO 222 HD3 0.27 0.26 0.24 -0.04 3.65 4.39 2p4mB1 VAL 223 H -0.09 0.07 0.11 -0.55 8.24 7.78 2p4mB1 VAL 223 HA -0.02 0.13 0.40 -0.75 4.13 3.89 2p4mB1 VAL 223 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 2p4mB1 VAL 223 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 2p4mB1 VAL 223 HG23 -0.08 0.01 0.02 -0.04 0.95 0.87 2p4mB1 VAL 224 H -0.02 0.07 -0.05 -0.55 8.24 7.69 2p4mB1 VAL 224 HA -0.00 0.18 0.86 -0.75 4.13 4.41 2p4mB1 VAL 224 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 2p4mB1 VAL 224 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 2p4mB1 VAL 224 HG23 -0.02 -0.00 -0.06 -0.04 0.95 0.83 2p4mB1 ALA 225 H 0.01 0.28 -0.05 -0.55 8.40 8.09 2p4mB1 ALA 225 HA 0.02 0.15 0.42 -0.75 4.34 4.18 2p4mB1 ALA 225 HB3 0.04 0.04 -0.13 -0.04 1.41 1.32