============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 8 1.000 131.720 -40.103 53.228 -99.200 -91.000 PHE 33 1.000 126.888 -35.212 59.652 -99.200 -91.000 HIS 40 0.900 138.560 -38.201 48.904 -99.200 -91.000 PHE 70 1.000 142.553 -17.735 45.648 -99.200 -91.000 PHE 79 1.000 155.401 -16.269 53.514 -99.200 -91.000 HIS 81 0.900 148.103 -15.895 63.667 -99.200 -91.000 TYR 113 0.840 130.853 -20.427 68.195 -99.200 -91.000 PHE 117 1.000 131.726 -17.672 72.076 -99.200 -91.000 PHE 120 1.000 142.189 -26.865 74.634 -99.200 -91.000 HIS 139 0.900 130.225 -40.428 68.202 -99.200 -91.000 PHE 141 1.000 127.717 -34.596 69.600 -99.200 -91.000 TYR 187 0.840 141.769 -16.198 74.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i4mD1 MET 1 HA 0.00 -0.02 0.13 -0.75 4.52 3.88 3i4mD1 MET 1 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 3i4mD1 MET 1 HB3 0.00 -0.01 0.11 -0.04 2.03 2.09 3i4mD1 MET 1 HG2 0.00 -0.00 0.02 -0.04 2.63 2.61 3i4mD1 MET 1 HG3 0.00 0.00 0.02 -0.04 2.56 2.55 3i4mD1 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 3i4mD1 ASN 2 H 0.00 0.08 0.05 -0.55 8.53 8.12 3i4mD1 ASN 2 HA 0.00 0.04 0.59 -0.75 4.76 4.64 3i4mD1 ASN 2 HB2 0.00 -0.05 0.21 -0.04 2.88 3.00 3i4mD1 ASN 2 HB3 0.00 0.11 0.10 -0.04 2.79 2.95 3i4mD1 ASN 2 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 3i4mD1 ASN 2 HD22 0.00 -0.01 0.07 -0.04 7.74 7.75 3i4mD1 VAL 3 H 0.00 0.17 0.24 -0.55 8.24 8.10 3i4mD1 VAL 3 HA -0.00 0.01 0.27 -0.75 4.13 3.65 3i4mD1 VAL 3 HB 0.00 0.04 0.01 -0.04 2.12 2.12 3i4mD1 VAL 3 HG13 -0.00 -0.04 0.01 -0.04 0.97 0.90 3i4mD1 VAL 3 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 3i4mD1 SER 4 H -0.00 0.00 0.08 -0.55 8.46 7.99 3i4mD1 SER 4 HA -0.00 0.19 0.57 -0.75 4.49 4.49 3i4mD1 SER 4 HB2 -0.01 -0.13 0.18 -0.04 3.95 3.95 3i4mD1 SER 4 HB3 -0.01 0.03 0.12 -0.04 3.93 4.04 3i4mD1 THR 5 H -0.02 0.09 -0.06 -0.55 8.28 7.75 3i4mD1 THR 5 HA -0.01 0.15 0.54 -0.75 4.39 4.32 3i4mD1 THR 5 HB -0.02 -0.07 0.09 -0.04 4.32 4.28 3i4mD1 THR 5 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 3i4mD1 SER 6 H -0.01 0.09 -0.00 -0.55 8.46 7.98 3i4mD1 SER 6 HA -0.04 -0.03 0.38 -0.75 4.49 4.04 3i4mD1 SER 6 HB2 -0.01 0.15 0.00 -0.04 3.95 4.05 3i4mD1 SER 6 HB3 -0.01 -0.02 0.11 -0.04 3.93 3.96 3i4mD1 THR 7 H -0.08 0.06 0.20 -0.55 8.28 7.91 3i4mD1 THR 7 HA -0.20 0.26 0.90 -0.75 4.39 4.60 3i4mD1 THR 7 HB -0.25 0.07 0.10 -0.04 4.32 4.20 3i4mD1 THR 7 HG23 -0.16 -0.08 -0.00 -0.04 1.22 0.94 3i4mD1 PHE 8 H -0.67 0.15 0.12 -0.55 8.34 7.39 3i4mD1 PHE 8 HA 0.00 0.16 0.43 -0.75 4.62 4.45 3i4mD1 PHE 8 HB2 0.01 0.10 0.16 -0.04 3.15 3.39 3i4mD1 PHE 8 HB3 0.02 -0.03 0.10 -0.04 3.06 3.11 3i4mD1 PHE 8 HD2 -0.02 -0.01 -0.20 -0.04 7.28 7.01 3i4mD1 PHE 8 HE2 -0.06 -0.05 -0.01 -0.04 7.38 7.22 3i4mD1 PHE 8 HZ -0.09 0.02 -0.09 -0.04 7.32 7.12 3i4mD1 GLN 9 H -0.05 0.09 -0.53 -0.55 8.47 7.44 3i4mD1 GLN 9 HA 0.13 0.22 0.95 -0.75 4.36 4.90 3i4mD1 GLN 9 HB2 0.08 0.03 -0.08 -0.04 2.15 2.14 3i4mD1 GLN 9 HB3 0.25 0.03 -0.12 -0.04 2.02 2.15 3i4mD1 GLN 9 HG2 -0.15 -0.10 -0.02 -0.04 2.40 2.09 3i4mD1 GLN 9 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.32 3i4mD1 GLN 9 HE21 0.12 0.07 -0.01 -0.04 6.97 7.11 3i4mD1 GLN 9 HE22 0.37 -0.10 -0.03 -0.04 7.69 7.89 3i4mD1 THR 10 H 0.04 0.23 0.03 -0.55 8.28 8.03 3i4mD1 THR 10 HA 0.01 0.13 0.72 -0.75 4.39 4.49 3i4mD1 THR 10 HB 0.02 0.04 0.00 -0.04 4.32 4.33 3i4mD1 THR 10 HG23 0.02 0.01 0.11 -0.04 1.22 1.32 3i4mD1 ARG 11 H 0.00 0.25 0.13 -0.55 8.46 8.29 3i4mD1 ARG 11 HA 0.01 0.16 0.80 -0.75 4.34 4.55 3i4mD1 ARG 11 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 3i4mD1 ARG 11 HB3 0.00 -0.02 0.11 -0.04 1.80 1.85 3i4mD1 ARG 11 HG2 0.00 0.04 -0.40 -0.04 1.67 1.27 3i4mD1 ARG 11 HG3 0.01 0.02 -0.04 -0.04 1.67 1.62 3i4mD1 ARG 11 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 3i4mD1 ARG 11 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 3i4mD1 ARG 12 H 0.01 0.20 0.06 -0.55 8.46 8.17 3i4mD1 ARG 12 HA 0.00 0.04 0.32 -0.75 4.34 3.94 3i4mD1 ARG 12 HB2 0.00 -0.00 0.18 -0.04 1.90 2.04 3i4mD1 ARG 12 HB3 0.00 0.01 0.02 -0.04 1.80 1.80 3i4mD1 ARG 12 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 3i4mD1 ARG 12 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 3i4mD1 ARG 12 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 3i4mD1 ARG 12 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.12 3i4mD1 ARG 13 H 0.00 0.23 0.28 -0.55 8.46 8.42 3i4mD1 ARG 13 HA 0.00 0.07 0.40 -0.75 4.34 4.06 3i4mD1 ARG 13 HB2 -0.00 -0.03 -0.00 -0.04 1.90 1.83 3i4mD1 ARG 13 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 3i4mD1 ARG 13 HG2 -0.00 -0.01 0.09 -0.04 1.67 1.70 3i4mD1 ARG 13 HG3 -0.00 0.05 0.20 -0.04 1.67 1.88 3i4mD1 ARG 13 HD2 -0.00 -0.03 0.11 -0.04 3.22 3.27 3i4mD1 ARG 13 HD3 -0.00 -0.03 0.12 -0.04 3.22 3.27 3i4mD1 ARG 14 H 0.00 0.33 0.15 -0.55 8.46 8.39 3i4mD1 ARG 14 HA 0.00 0.15 0.82 -0.75 4.34 4.56 3i4mD1 ARG 14 HB2 0.00 0.04 0.21 -0.04 1.90 2.10 3i4mD1 ARG 14 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 3i4mD1 ARG 14 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 3i4mD1 ARG 14 HG3 0.00 -0.04 -0.34 -0.04 1.67 1.25 3i4mD1 ARG 14 HD2 0.00 0.10 0.05 -0.04 3.22 3.34 3i4mD1 ARG 14 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 3i4mD1 LEU 15 H -0.00 0.30 0.04 -0.55 8.37 8.16 3i4mD1 LEU 15 HA -0.00 0.03 0.38 -0.75 4.35 4.01 3i4mD1 LEU 15 HB2 0.00 -0.03 -0.20 -0.04 1.64 1.37 3i4mD1 LEU 15 HB3 0.00 0.06 0.13 -0.04 1.64 1.79 3i4mD1 LEU 15 HG -0.00 0.01 -0.02 -0.04 1.64 1.59 3i4mD1 LEU 15 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.76 3i4mD1 LEU 15 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 3i4mD1 LYS 16 H 0.00 0.77 0.53 -0.55 8.42 9.16 3i4mD1 LYS 16 HA -0.00 -0.03 0.47 -0.75 4.32 4.00 3i4mD1 LYS 16 HB2 0.00 0.02 0.16 -0.04 1.87 2.00 3i4mD1 LYS 16 HB3 0.00 -0.02 0.18 -0.04 1.79 1.91 3i4mD1 LYS 16 HG2 0.00 0.44 0.28 -0.04 1.46 2.14 3i4mD1 LYS 16 HG3 0.00 -0.06 0.12 -0.04 1.46 1.48 3i4mD1 LYS 16 HD2 0.00 -0.02 0.09 -0.04 1.69 1.71 3i4mD1 LYS 16 HD3 0.00 -0.00 0.08 -0.04 1.68 1.71 3i4mD1 LYS 16 HE2 0.00 -0.03 0.08 -0.04 2.99 3.00 3i4mD1 LYS 16 HE3 0.00 0.03 0.09 -0.04 2.99 3.07 3i4mD1 LYS 17 H -0.00 0.40 0.33 -0.55 8.42 8.60 3i4mD1 LYS 17 HA -0.00 0.05 0.29 -0.75 4.32 3.91 3i4mD1 LYS 17 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 3i4mD1 LYS 17 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 3i4mD1 LYS 17 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.40 3i4mD1 LYS 17 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 3i4mD1 LYS 17 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 3i4mD1 LYS 17 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3i4mD1 LYS 17 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 3i4mD1 LYS 17 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 3i4mD1 VAL 18 H -0.00 -0.04 -0.42 -0.55 8.24 7.23 3i4mD1 VAL 18 HA -0.00 -0.01 0.30 -0.75 4.13 3.66 3i4mD1 VAL 18 HB -0.00 0.04 -0.04 -0.04 2.12 2.08 3i4mD1 VAL 18 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 3i4mD1 VAL 18 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 3i4mD1 GLU 19 H -0.00 0.18 0.06 -0.55 8.60 8.29 3i4mD1 GLU 19 HA -0.00 -0.01 0.25 -0.75 4.29 3.78 3i4mD1 GLU 19 HB2 0.00 0.62 0.67 -0.04 2.09 3.34 3i4mD1 GLU 19 HB3 0.00 -0.30 0.10 -0.04 1.99 1.75 3i4mD1 GLU 19 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 3i4mD1 GLU 19 HG3 0.00 -0.08 -0.09 -0.04 2.34 2.12 3i4mD1 GLU 20 H -0.00 0.14 0.05 -0.55 8.60 8.24 3i4mD1 GLU 20 HA -0.00 -0.12 0.41 -0.75 4.29 3.83 3i4mD1 GLU 20 HB2 -0.00 0.08 -0.00 -0.04 2.09 2.12 3i4mD1 GLU 20 HB3 -0.00 0.00 0.11 -0.04 1.99 2.05 3i4mD1 GLU 20 HG2 -0.00 -0.06 0.06 -0.04 2.34 2.30 3i4mD1 GLU 20 HG3 -0.00 0.13 -0.01 -0.04 2.34 2.43 3i4mD1 GLU 21 H -0.00 -0.04 0.01 -0.55 8.60 8.03 3i4mD1 GLU 21 HA -0.01 0.12 0.22 -0.75 4.29 3.87 3i4mD1 GLU 21 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.08 3i4mD1 GLU 21 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 3i4mD1 GLU 21 HG2 -0.01 -0.03 -0.42 -0.04 2.34 1.84 3i4mD1 GLU 21 HG3 -0.01 0.15 -0.25 -0.04 2.34 2.19 3i4mD1 GLU 22 H -0.02 0.16 0.07 -0.55 8.60 8.27 3i4mD1 GLU 22 HA -0.02 0.16 0.91 -0.75 4.29 4.58 3i4mD1 GLU 22 HB2 -0.02 0.05 0.02 -0.04 2.09 2.10 3i4mD1 GLU 22 HB3 -0.01 0.06 -0.00 -0.04 1.99 1.99 3i4mD1 GLU 22 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.31 3i4mD1 GLU 22 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 3i4mD1 ASN 23 H -0.04 0.12 0.05 -0.55 8.53 8.12 3i4mD1 ASN 23 HA -0.07 0.34 0.44 -0.75 4.76 4.71 3i4mD1 ASN 23 HB2 -0.07 0.01 0.10 -0.04 2.88 2.88 3i4mD1 ASN 23 HB3 -0.12 -0.04 0.00 -0.04 2.79 2.60 3i4mD1 ASN 23 HD21 -0.04 -0.00 0.02 -0.04 7.03 6.96 3i4mD1 ASN 23 HD22 -0.05 0.03 0.05 -0.04 7.74 7.74 3i4mD1 ALA 24 H -0.09 0.32 0.14 -0.55 8.40 8.22 3i4mD1 ALA 24 HA -0.04 0.16 0.56 -0.75 4.34 4.26 3i4mD1 ALA 24 HB3 -0.03 0.06 -0.01 -0.04 1.41 1.39 3i4mD1 ALA 25 H 0.00 0.30 0.10 -0.55 8.40 8.26 3i4mD1 ALA 25 HA 0.05 0.08 0.48 -0.75 4.34 4.20 3i4mD1 ALA 25 HB3 0.15 0.05 0.14 -0.04 1.41 1.72 3i4mD1 THR 26 H -0.02 -0.07 -1.63 -0.55 8.28 6.00 3i4mD1 THR 26 HA 0.00 0.14 0.44 -0.75 4.39 4.22 3i4mD1 THR 26 HB -0.03 0.01 -0.04 -0.04 4.32 4.22 3i4mD1 THR 26 HG23 -0.01 0.03 0.07 -0.04 1.22 1.27 3i4mD1 LEU 27 H -0.02 -0.03 -1.06 -0.55 8.37 6.72 3i4mD1 LEU 27 HA -0.17 -0.04 0.24 -0.75 4.35 3.62 3i4mD1 LEU 27 HB2 -0.09 0.24 -0.12 -0.04 1.64 1.63 3i4mD1 LEU 27 HB3 -0.29 -0.05 0.22 -0.04 1.64 1.48 3i4mD1 LEU 27 HG 0.01 0.07 -0.16 -0.04 1.64 1.52 3i4mD1 LEU 27 HD13 -0.08 0.00 -0.01 -0.04 0.93 0.80 3i4mD1 LEU 27 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.78 3i4mD1 GLN 28 H -0.09 0.19 -0.45 -0.55 8.47 7.58 3i4mD1 GLN 28 HA -0.05 0.20 0.71 -0.75 4.36 4.47 3i4mD1 GLN 28 HB2 -0.05 -0.12 0.04 -0.04 2.15 1.98 3i4mD1 GLN 28 HB3 -0.04 0.06 0.19 -0.04 2.02 2.19 3i4mD1 GLN 28 HG2 -0.03 0.10 -0.07 -0.04 2.40 2.36 3i4mD1 GLN 28 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.31 3i4mD1 GLN 28 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 3i4mD1 GLN 28 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 3i4mD1 LEU 29 H -0.09 0.23 -0.38 -0.55 8.37 7.57 3i4mD1 LEU 29 HA -0.15 -0.02 0.48 -0.75 4.35 3.90 3i4mD1 LEU 29 HB2 0.02 0.30 0.03 -0.04 1.64 1.95 3i4mD1 LEU 29 HB3 -0.18 -0.08 0.08 -0.04 1.64 1.42 3i4mD1 LEU 29 HG -0.18 0.02 -0.05 -0.04 1.64 1.38 3i4mD1 LEU 29 HD13 -0.31 0.00 -0.02 -0.04 0.93 0.56 3i4mD1 LEU 29 HD23 -0.45 -0.04 -0.17 -0.04 0.89 0.19 3i4mD1 GLY 30 H -0.07 0.05 0.07 -0.55 8.43 7.94 3i4mD1 GLY 30 HA2 0.03 0.09 0.25 -0.51 4.01 3.87 3i4mD1 GLY 30 HA3 0.10 0.01 0.28 -0.51 4.01 3.89 3i4mD1 GLN 31 H 0.05 0.15 0.12 -0.55 8.47 8.24 3i4mD1 GLN 31 HA 0.05 0.15 0.36 -0.75 4.36 4.16 3i4mD1 GLN 31 HB2 0.02 0.02 0.11 -0.04 2.15 2.26 3i4mD1 GLN 31 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 3i4mD1 GLN 31 HG2 0.02 -0.01 -0.06 -0.04 2.40 2.31 3i4mD1 GLN 31 HG3 0.02 0.03 0.03 -0.04 2.39 2.42 3i4mD1 GLN 31 HE21 0.00 0.01 -0.08 -0.04 6.97 6.86 3i4mD1 GLN 31 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.56 3i4mD1 GLU 32 H 0.08 0.02 -0.34 -0.55 8.60 7.81 3i4mD1 GLU 32 HA -0.19 0.10 0.37 -0.75 4.29 3.82 3i4mD1 GLU 32 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 3i4mD1 GLU 32 HB3 -0.05 0.02 -0.08 -0.04 1.99 1.84 3i4mD1 GLU 32 HG2 -0.17 0.03 0.03 -0.04 2.34 2.19 3i4mD1 GLU 32 HG3 -0.50 0.02 0.12 -0.04 2.34 1.95 3i4mD1 PHE 33 H 0.16 0.38 -1.21 -0.55 8.34 7.11 3i4mD1 PHE 33 HA 0.03 0.14 0.56 -0.75 4.62 4.60 3i4mD1 PHE 33 HB2 -0.03 -0.02 -0.06 -0.04 3.15 3.00 3i4mD1 PHE 33 HB3 0.01 -0.06 0.06 -0.04 3.06 3.03 3i4mD1 PHE 33 HD2 -0.02 -0.11 -0.24 -0.04 7.28 6.88 3i4mD1 PHE 33 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.23 3i4mD1 PHE 33 HZ -0.03 0.01 -0.04 -0.04 7.32 7.21 3i4mD1 GLN 34 H 0.08 0.22 -0.12 -0.55 8.47 8.09 3i4mD1 GLN 34 HA 0.12 0.19 0.75 -0.75 4.36 4.67 3i4mD1 GLN 34 HB2 0.07 0.06 -0.18 -0.04 2.15 2.07 3i4mD1 GLN 34 HB3 0.07 -0.10 0.04 -0.04 2.02 1.98 3i4mD1 GLN 34 HG2 0.06 0.05 -0.06 -0.04 2.40 2.42 3i4mD1 GLN 34 HG3 0.06 0.42 0.11 -0.04 2.39 2.94 3i4mD1 GLN 34 HE21 0.03 0.00 0.00 -0.04 6.97 6.96 3i4mD1 GLN 34 HE22 0.04 0.02 -0.01 -0.04 7.69 7.69 3i4mD1 LEU 35 H 0.13 0.20 0.16 -0.55 8.37 8.32 3i4mD1 LEU 35 HA 0.08 -0.05 0.44 -0.75 4.35 4.06 3i4mD1 LEU 35 HB2 0.16 0.02 0.19 -0.04 1.64 1.97 3i4mD1 LEU 35 HB3 0.08 0.01 0.15 -0.04 1.64 1.84 3i4mD1 LEU 35 HG 0.03 -0.01 -0.10 -0.04 1.64 1.52 3i4mD1 LEU 35 HD13 0.03 -0.01 0.10 -0.04 0.93 1.01 3i4mD1 LEU 35 HD23 0.05 0.02 -0.03 -0.04 0.89 0.89 3i4mD1 LYS 36 H 0.06 0.02 -0.36 -0.55 8.42 7.58 3i4mD1 LYS 36 HA 0.02 0.22 0.71 -0.75 4.32 4.52 3i4mD1 LYS 36 HB2 0.04 -0.03 0.12 -0.04 1.87 1.96 3i4mD1 LYS 36 HB3 0.02 0.05 0.08 -0.04 1.79 1.89 3i4mD1 LYS 36 HG2 0.02 0.05 -0.10 -0.04 1.46 1.39 3i4mD1 LYS 36 HG3 0.04 -0.10 -0.05 -0.04 1.46 1.30 3i4mD1 LYS 36 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 3i4mD1 LYS 36 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 3i4mD1 LYS 36 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3i4mD1 LYS 36 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3i4mD1 GLN 37 H 0.04 0.37 -0.13 -0.55 8.47 8.21 3i4mD1 GLN 37 HA 0.19 0.05 0.57 -0.75 4.36 4.42 3i4mD1 GLN 37 HB2 0.62 -0.07 -0.01 -0.04 2.15 2.64 3i4mD1 GLN 37 HB3 0.19 -0.04 -0.03 -0.04 2.02 2.10 3i4mD1 GLN 37 HG2 0.07 0.04 -0.13 -0.04 2.40 2.34 3i4mD1 GLN 37 HG3 -0.03 0.15 -0.21 -0.04 2.39 2.26 3i4mD1 GLN 37 HE21 0.08 -0.08 -0.13 -0.04 6.97 6.81 3i4mD1 GLN 37 HE22 -0.00 0.19 -0.26 -0.04 7.69 7.58 3i4mD1 ILE 38 H -0.06 0.10 0.01 -0.55 8.25 7.75 3i4mD1 ILE 38 HA -0.23 0.14 1.00 -0.75 4.18 4.33 3i4mD1 ILE 38 HB -0.11 0.05 0.06 -0.04 1.89 1.85 3i4mD1 ILE 38 HG12 -0.03 0.03 -0.25 -0.04 1.49 1.20 3i4mD1 ILE 38 HG13 0.06 -0.10 -0.12 -0.04 1.21 1.02 3i4mD1 ILE 38 HG23 -0.10 0.02 -0.31 -0.04 0.93 0.50 3i4mD1 ILE 38 HD13 0.04 0.01 -0.02 -0.04 0.88 0.86 3i4mD1 ASN 39 H -0.26 0.27 0.10 -0.55 8.53 8.09 3i4mD1 ASN 39 HA -0.33 -0.02 0.32 -0.75 4.76 3.98 3i4mD1 ASN 39 HB2 -0.11 0.05 -0.03 -0.04 2.88 2.75 3i4mD1 ASN 39 HB3 -0.10 0.24 0.05 -0.04 2.79 2.95 3i4mD1 ASN 39 HD21 0.16 0.03 -0.03 -0.04 7.03 7.15 3i4mD1 ASN 39 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 3i4mD1 HIS 40 H 0.05 0.13 0.18 -0.55 8.41 8.23 3i4mD1 HIS 40 HA -0.05 0.15 0.36 -0.75 4.63 4.34 3i4mD1 HIS 40 HB2 0.04 0.04 0.16 -0.04 3.26 3.46 3i4mD1 HIS 40 HB3 0.06 -0.01 0.16 -0.04 3.20 3.37 3i4mD1 HIS 40 HD2 -0.05 -0.17 -0.08 -0.04 6.97 6.63 3i4mD1 HIS 40 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 3i4mD1 GLN 41 H -0.01 0.00 -1.04 -0.55 8.47 6.88 3i4mD1 GLN 41 HA -0.27 0.16 0.64 -0.75 4.36 4.14 3i4mD1 GLN 41 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 3i4mD1 GLN 41 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 3i4mD1 GLN 41 HG2 -0.05 -0.06 -0.08 -0.04 2.40 2.17 3i4mD1 GLN 41 HG3 -0.04 0.01 -0.00 -0.04 2.39 2.32 3i4mD1 GLN 41 HE21 -0.24 0.02 -0.03 -0.04 6.97 6.68 3i4mD1 GLN 41 HE22 -0.28 -0.04 -0.08 -0.04 7.69 7.25 3i4mD1 GLY 42 H -0.08 0.70 -0.10 -0.55 8.43 8.39 3i4mD1 GLY 42 HA2 -0.05 0.01 0.26 -0.51 4.01 3.72 3i4mD1 GLY 42 HA3 -0.05 0.10 0.61 -0.51 4.01 4.16 3i4mD1 GLU 43 H -0.06 -0.03 -0.55 -0.55 8.60 7.40 3i4mD1 GLU 43 HA -0.04 0.08 0.54 -0.75 4.29 4.11 3i4mD1 GLU 43 HB2 -0.04 0.12 -0.06 -0.04 2.09 2.07 3i4mD1 GLU 43 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 3i4mD1 GLU 43 HG2 -0.04 0.10 -0.09 -0.04 2.34 2.27 3i4mD1 GLU 43 HG3 -0.05 -0.17 -0.12 -0.04 2.34 1.96 3i4mD1 GLU 44 H -0.04 0.07 0.17 -0.55 8.60 8.25 3i4mD1 GLU 44 HA -0.08 0.12 0.55 -0.75 4.29 4.12 3i4mD1 GLU 44 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.07 3i4mD1 GLU 44 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 3i4mD1 GLU 44 HG2 -0.03 0.07 -0.03 -0.04 2.34 2.31 3i4mD1 GLU 44 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3i4mD1 GLU 45 H -0.07 0.58 0.24 -0.55 8.60 8.80 3i4mD1 GLU 45 HA -0.04 0.00 0.59 -0.75 4.29 4.09 3i4mD1 GLU 45 HB2 -0.08 0.05 -0.38 -0.04 2.09 1.64 3i4mD1 GLU 45 HB3 -0.10 -0.04 -0.06 -0.04 1.99 1.74 3i4mD1 GLU 45 HG2 -0.03 0.18 -0.04 -0.04 2.34 2.41 3i4mD1 GLU 45 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 3i4mD1 GLU 46 H -0.02 0.05 0.16 -0.55 8.60 8.24 3i4mD1 GLU 46 HA 0.00 0.37 0.64 -0.75 4.29 4.54 3i4mD1 GLU 46 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.16 3i4mD1 GLU 46 HB3 -0.01 0.03 0.12 -0.04 1.99 2.08 3i4mD1 GLU 46 HG2 -0.04 -0.03 0.15 -0.04 2.34 2.38 3i4mD1 GLU 46 HG3 -0.01 -0.04 0.16 -0.04 2.34 2.41 3i4mD1 LEU 47 H 0.01 0.08 0.31 -0.55 8.37 8.21 3i4mD1 LEU 47 HA 0.05 0.07 0.31 -0.75 4.35 4.03 3i4mD1 LEU 47 HB2 0.02 -0.00 0.08 -0.04 1.64 1.69 3i4mD1 LEU 47 HB3 -0.04 -0.11 -0.09 -0.04 1.64 1.37 3i4mD1 LEU 47 HG 0.15 -0.04 -0.16 -0.04 1.64 1.55 3i4mD1 LEU 47 HD13 0.16 -0.10 -0.09 -0.04 0.93 0.87 3i4mD1 LEU 47 HD23 0.15 0.05 -0.32 -0.04 0.89 0.72 3i4mD1 ILE 48 H 0.07 0.13 -0.00 -0.55 8.25 7.90 3i4mD1 ILE 48 HA 0.02 0.23 0.89 -0.75 4.18 4.57 3i4mD1 ILE 48 HB 0.05 -0.05 0.14 -0.04 1.89 1.99 3i4mD1 ILE 48 HG12 0.03 -0.05 -0.30 -0.04 1.49 1.14 3i4mD1 ILE 48 HG13 0.02 -0.05 -0.09 -0.04 1.21 1.05 3i4mD1 ILE 48 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 3i4mD1 ILE 48 HD13 0.00 0.16 -0.14 -0.04 0.88 0.86 3i4mD1 ALA 49 H 0.02 0.19 -0.10 -0.55 8.40 7.97 3i4mD1 ALA 49 HA 0.10 0.11 0.65 -0.75 4.34 4.45 3i4mD1 ALA 49 HB3 0.08 -0.02 -0.24 -0.04 1.41 1.19 3i4mD1 LEU 50 H 0.08 0.21 0.13 -0.55 8.37 8.24 3i4mD1 LEU 50 HA 0.04 0.19 0.80 -0.75 4.35 4.62 3i4mD1 LEU 50 HB2 0.07 -0.05 -0.02 -0.04 1.64 1.60 3i4mD1 LEU 50 HB3 0.05 -0.01 -0.17 -0.04 1.64 1.47 3i4mD1 LEU 50 HG 0.06 0.07 -0.11 -0.04 1.64 1.62 3i4mD1 LEU 50 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3i4mD1 LEU 50 HD23 0.03 0.02 -0.36 -0.04 0.89 0.54 3i4mD1 ASN 51 H 0.03 0.18 0.13 -0.55 8.53 8.33 3i4mD1 ASN 51 HA 0.06 0.13 0.74 -0.75 4.76 4.94 3i4mD1 ASN 51 HB2 0.07 -0.00 0.12 -0.04 2.88 3.03 3i4mD1 ASN 51 HB3 0.03 0.14 0.19 -0.04 2.79 3.11 3i4mD1 ASN 51 HD21 -0.05 -0.01 0.07 -0.04 7.03 7.00 3i4mD1 ASN 51 HD22 -0.01 0.23 0.16 -0.04 7.74 8.08 3i4mD1 LEU 52 H 0.09 0.18 0.13 -0.55 8.37 8.23 3i4mD1 LEU 52 HA 0.11 -0.00 0.32 -0.75 4.35 4.02 3i4mD1 LEU 52 HB2 0.09 0.09 0.07 -0.04 1.64 1.86 3i4mD1 LEU 52 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 3i4mD1 LEU 52 HG 0.11 -0.06 0.13 -0.04 1.64 1.77 3i4mD1 LEU 52 HD13 0.00 0.08 0.02 -0.04 0.93 0.99 3i4mD1 LEU 52 HD23 0.26 -0.02 -0.00 -0.04 0.89 1.09 3i4mD1 SER 53 H 0.10 0.25 0.17 -0.55 8.46 8.43 3i4mD1 SER 53 HA 0.09 0.08 0.42 -0.75 4.49 4.33 3i4mD1 SER 53 HB2 0.15 0.10 -0.03 -0.04 3.95 4.13 3i4mD1 SER 53 HB3 0.14 -0.08 0.04 -0.04 3.93 3.98 3i4mD1 GLU 54 H 0.10 0.86 0.31 -0.55 8.60 9.32 3i4mD1 GLU 54 HA 0.03 0.00 0.37 -0.75 4.29 3.94 3i4mD1 GLU 54 HB2 -0.01 0.04 0.19 -0.04 2.09 2.27 3i4mD1 GLU 54 HB3 0.03 0.17 0.21 -0.04 1.99 2.37 3i4mD1 GLU 54 HG2 0.02 -0.04 -0.16 -0.04 2.34 2.12 3i4mD1 GLU 54 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.36 3i4mD1 ALA 55 H 0.07 0.31 -0.68 -0.55 8.40 7.55 3i4mD1 ALA 55 HA 0.05 0.11 0.50 -0.75 4.34 4.25 3i4mD1 ALA 55 HB3 0.07 -0.01 -0.18 -0.04 1.41 1.26 3i4mD1 ARG 56 H 0.08 -0.08 -0.20 -0.55 8.46 7.71 3i4mD1 ARG 56 HA 0.07 0.03 0.31 -0.75 4.34 4.00 3i4mD1 ARG 56 HB2 0.08 -0.06 0.08 -0.04 1.90 1.96 3i4mD1 ARG 56 HB3 0.08 0.08 0.17 -0.04 1.80 2.09 3i4mD1 ARG 56 HG2 0.07 -0.02 -0.24 -0.04 1.67 1.43 3i4mD1 ARG 56 HG3 0.07 -0.00 -0.04 -0.04 1.67 1.66 3i4mD1 ARG 56 HD2 0.06 -0.02 -0.05 -0.04 3.22 3.17 3i4mD1 ARG 56 HD3 0.07 0.17 -0.27 -0.04 3.22 3.15 3i4mD1 LEU 57 H 0.06 0.69 -0.43 -0.55 8.37 8.13 3i4mD1 LEU 57 HA 0.05 -0.01 0.36 -0.75 4.35 3.99 3i4mD1 LEU 57 HB2 0.04 0.16 0.02 -0.04 1.64 1.82 3i4mD1 LEU 57 HB3 0.04 -0.06 -0.04 -0.04 1.64 1.53 3i4mD1 LEU 57 HG 0.06 0.19 -0.14 -0.04 1.64 1.70 3i4mD1 LEU 57 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 3i4mD1 LEU 57 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 3i4mD1 VAL 58 H 0.04 0.32 -0.15 -0.55 8.24 7.90 3i4mD1 VAL 58 HA 0.02 -0.00 0.38 -0.75 4.13 3.77 3i4mD1 VAL 58 HB 0.03 0.06 0.12 -0.04 2.12 2.29 3i4mD1 VAL 58 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 3i4mD1 VAL 58 HG23 0.03 0.08 0.16 -0.04 0.95 1.18 3i4mD1 ILE 59 H 0.03 0.54 -0.23 -0.55 8.25 8.04 3i4mD1 ILE 59 HA 0.01 0.03 0.34 -0.75 4.18 3.81 3i4mD1 ILE 59 HB 0.04 0.07 0.13 -0.04 1.89 2.08 3i4mD1 ILE 59 HG12 0.03 -0.01 -0.05 -0.04 1.49 1.42 3i4mD1 ILE 59 HG13 0.04 0.08 -0.04 -0.04 1.21 1.25 3i4mD1 ILE 59 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 3i4mD1 ILE 59 HD13 0.05 -0.02 -0.13 -0.04 0.88 0.74 3i4mD1 LYS 60 H 0.02 0.53 0.02 -0.55 8.42 8.44 3i4mD1 LYS 60 HA -0.01 -0.01 0.26 -0.75 4.32 3.79 3i4mD1 LYS 60 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 3i4mD1 LYS 60 HB3 0.02 0.06 0.10 -0.04 1.79 1.94 3i4mD1 LYS 60 HG2 -0.04 0.00 -0.19 -0.04 1.46 1.20 3i4mD1 LYS 60 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 3i4mD1 LYS 60 HD2 0.05 0.00 -0.06 -0.04 1.69 1.63 3i4mD1 LYS 60 HD3 -0.15 -0.05 -0.05 -0.04 1.68 1.39 3i4mD1 LYS 60 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 3i4mD1 LYS 60 HE3 0.07 0.06 -0.04 -0.04 2.99 3.05 3i4mD1 GLU 61 H 0.01 0.66 -0.55 -0.55 8.60 8.17 3i4mD1 GLU 61 HA -0.00 -0.05 0.41 -0.75 4.29 3.89 3i4mD1 GLU 61 HB2 0.01 0.35 0.20 -0.04 2.09 2.62 3i4mD1 GLU 61 HB3 0.01 -0.09 0.24 -0.04 1.99 2.10 3i4mD1 GLU 61 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 3i4mD1 GLU 61 HG3 0.02 -0.03 -0.02 -0.04 2.34 2.27 3i4mD1 ALA 62 H 0.00 0.47 0.18 -0.55 8.40 8.51 3i4mD1 ALA 62 HA 0.00 -0.04 0.39 -0.75 4.34 3.94 3i4mD1 ALA 62 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 3i4mD1 LEU 63 H -0.02 0.57 -0.65 -0.55 8.37 7.72 3i4mD1 LEU 63 HA -0.06 0.04 0.39 -0.75 4.35 3.97 3i4mD1 LEU 63 HB2 -0.02 0.32 -0.15 -0.04 1.64 1.74 3i4mD1 LEU 63 HB3 -0.05 0.03 -0.10 -0.04 1.64 1.49 3i4mD1 LEU 63 HG -0.03 -0.08 -0.17 -0.04 1.64 1.32 3i4mD1 LEU 63 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.68 3i4mD1 LEU 63 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.72 3i4mD1 VAL 64 H -0.04 0.74 -0.01 -0.55 8.24 8.38 3i4mD1 VAL 64 HA -0.09 0.13 0.88 -0.75 4.13 4.29 3i4mD1 VAL 64 HB -0.04 0.09 0.23 -0.04 2.12 2.36 3i4mD1 VAL 64 HG13 -0.08 -0.04 -0.02 -0.04 0.97 0.80 3i4mD1 VAL 64 HG23 -0.09 0.08 0.07 -0.04 0.95 0.97 3i4mD1 GLU 65 H -0.02 0.74 0.23 -0.55 8.60 9.00 3i4mD1 GLU 65 HA 0.01 0.00 0.38 -0.75 4.29 3.93 3i4mD1 GLU 65 HB2 0.01 -0.01 0.04 -0.04 2.09 2.10 3i4mD1 GLU 65 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3i4mD1 GLU 65 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 3i4mD1 GLU 65 HG3 0.03 -0.00 0.05 -0.04 2.34 2.37 3i4mD1 ARG 66 H -0.04 0.09 -1.12 -0.55 8.46 6.84 3i4mD1 ARG 66 HA 0.04 0.03 0.61 -0.75 4.34 4.28 3i4mD1 ARG 66 HB2 -0.04 0.20 0.12 -0.04 1.90 2.14 3i4mD1 ARG 66 HB3 -0.14 0.15 0.02 -0.04 1.80 1.79 3i4mD1 ARG 66 HG2 -0.38 -0.03 -0.15 -0.04 1.67 1.07 3i4mD1 ARG 66 HG3 0.07 -0.07 0.04 -0.04 1.67 1.67 3i4mD1 ARG 66 HD2 -0.25 0.04 0.05 -0.04 3.22 3.02 3i4mD1 ARG 66 HD3 -0.13 0.04 0.04 -0.04 3.22 3.14 3i4mD1 ARG 67 H -0.11 0.21 -0.04 -0.55 8.46 7.97 3i4mD1 ARG 67 HA -0.19 0.08 0.32 -0.75 4.34 3.80 3i4mD1 ARG 67 HB2 -0.14 0.06 0.27 -0.04 1.90 2.05 3i4mD1 ARG 67 HB3 -0.10 -0.01 0.10 -0.04 1.80 1.75 3i4mD1 ARG 67 HG2 -0.05 0.00 0.14 -0.04 1.67 1.72 3i4mD1 ARG 67 HG3 -0.12 0.03 0.07 -0.04 1.67 1.61 3i4mD1 ARG 67 HD2 -0.13 -0.06 -0.04 -0.04 3.22 2.95 3i4mD1 ARG 67 HD3 -0.10 0.04 -0.02 -0.04 3.22 3.10 3i4mD1 ARG 68 H 0.02 0.20 -0.88 -0.55 8.46 7.25 3i4mD1 ARG 68 HA 0.04 0.15 0.69 -0.75 4.34 4.46 3i4mD1 ARG 68 HB2 0.05 0.15 0.09 -0.04 1.90 2.15 3i4mD1 ARG 68 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.79 3i4mD1 ARG 68 HG2 0.05 -0.00 -0.03 -0.04 1.67 1.65 3i4mD1 ARG 68 HG3 -0.01 0.03 -0.12 -0.04 1.67 1.53 3i4mD1 ARG 68 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 3i4mD1 ARG 68 HD3 0.11 0.01 -0.01 -0.04 3.22 3.29 3i4mD1 ALA 69 H 0.09 0.38 0.11 -0.55 8.40 8.43 3i4mD1 ALA 69 HA 0.06 0.00 0.49 -0.75 4.34 4.14 3i4mD1 ALA 69 HB3 0.10 0.04 0.15 -0.04 1.41 1.66 3i4mD1 PHE 70 H 0.27 0.30 -0.70 -0.55 8.34 7.65 3i4mD1 PHE 70 HA -0.00 0.06 0.42 -0.75 4.62 4.35 3i4mD1 PHE 70 HB2 -0.01 0.04 -0.02 -0.04 3.15 3.12 3i4mD1 PHE 70 HB3 -0.01 0.03 -0.06 -0.04 3.06 2.97 3i4mD1 PHE 70 HD2 -0.01 -0.00 -0.04 -0.04 7.28 7.18 3i4mD1 PHE 70 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 3i4mD1 PHE 70 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 3i4mD1 LYS 71 H 0.10 0.58 -0.41 -0.55 8.42 8.14 3i4mD1 LYS 71 HA 0.04 0.16 0.89 -0.75 4.32 4.66 3i4mD1 LYS 71 HB2 0.05 0.06 0.04 -0.04 1.87 1.98 3i4mD1 LYS 71 HB3 0.04 -0.04 -0.45 -0.04 1.79 1.30 3i4mD1 LYS 71 HG2 0.05 0.02 -0.15 -0.04 1.46 1.33 3i4mD1 LYS 71 HG3 0.08 0.13 -0.24 -0.04 1.46 1.38 3i4mD1 LYS 71 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3i4mD1 LYS 71 HD3 0.01 -0.03 -0.21 -0.04 1.68 1.41 3i4mD1 LYS 71 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 3i4mD1 LYS 71 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 3i4mD1 ARG 72 H 0.05 0.44 0.16 -0.55 8.46 8.56 3i4mD1 ARG 72 HA 0.03 0.06 0.45 -0.75 4.34 4.13 3i4mD1 ARG 72 HB2 0.03 0.06 0.13 -0.04 1.90 2.08 3i4mD1 ARG 72 HB3 0.02 -0.02 0.10 -0.04 1.80 1.86 3i4mD1 ARG 72 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 3i4mD1 ARG 72 HG3 0.05 0.29 -0.06 -0.04 1.67 1.91 3i4mD1 ARG 72 HD2 0.04 -0.03 0.02 -0.04 3.22 3.21 3i4mD1 ARG 72 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.21 3i4mD1 SER 73 H 0.00 0.15 -0.51 -0.55 8.46 7.55 3i4mD1 SER 73 HA -0.01 0.06 0.78 -0.75 4.49 4.57 3i4mD1 SER 73 HB2 -0.05 -0.01 0.03 -0.04 3.95 3.88 3i4mD1 SER 73 HB3 -0.04 0.01 0.00 -0.04 3.93 3.86 3i4mD1 GLN 74 H -0.00 -0.00 -0.34 -0.55 8.47 7.58 3i4mD1 GLN 74 HA -0.02 0.09 0.36 -0.75 4.36 4.04 3i4mD1 GLN 74 HB2 0.02 0.01 0.20 -0.04 2.15 2.33 3i4mD1 GLN 74 HB3 0.01 -0.03 0.21 -0.04 2.02 2.17 3i4mD1 GLN 74 HG2 -0.03 -0.08 0.07 -0.04 2.40 2.33 3i4mD1 GLN 74 HG3 0.01 0.50 0.39 -0.04 2.39 3.25 3i4mD1 GLN 74 HE21 0.08 -0.10 -0.02 -0.04 6.97 6.90 3i4mD1 GLN 74 HE22 0.10 0.19 -0.13 -0.04 7.69 7.80 3i4mD1 LYS 75 H 0.00 -0.13 -1.11 -0.55 8.42 6.62 3i4mD1 LYS 75 HA 0.00 0.13 0.78 -0.75 4.32 4.48 3i4mD1 LYS 75 HB2 0.01 -0.05 0.05 -0.04 1.87 1.84 3i4mD1 LYS 75 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 3i4mD1 LYS 75 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 3i4mD1 LYS 75 HG3 0.02 0.24 -0.02 -0.04 1.46 1.66 3i4mD1 LYS 75 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 3i4mD1 LYS 75 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3i4mD1 LYS 75 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3i4mD1 LYS 75 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3i4mD1 LYS 76 H -0.00 0.04 -0.07 -0.55 8.42 7.84 3i4mD1 LYS 76 HA -0.00 0.12 0.41 -0.75 4.32 4.10 3i4mD1 LYS 76 HB2 -0.00 0.05 0.17 -0.04 1.87 2.05 3i4mD1 LYS 76 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 3i4mD1 LYS 76 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 3i4mD1 LYS 76 HG3 0.00 -0.11 -0.02 -0.04 1.46 1.30 3i4mD1 LYS 76 HD2 0.00 0.27 0.17 -0.04 1.69 2.10 3i4mD1 LYS 76 HD3 0.00 -0.06 0.05 -0.04 1.68 1.63 3i4mD1 LYS 76 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 3i4mD1 LYS 76 HE3 0.01 0.01 0.06 -0.04 2.99 3.02 3i4mD1 ASP 111 HA -0.10 -0.03 0.12 -0.75 4.63 3.87 3i4mD1 ASP 112 H -0.76 0.01 -0.00 -0.55 8.40 7.10 3i4mD1 ASP 112 HA -0.25 0.13 0.43 -0.75 4.63 4.18 3i4mD1 PHE 113 H -0.31 -0.02 0.08 -0.55 8.34 7.54 3i4mD1 PHE 113 HA -0.02 -0.10 0.35 -0.75 4.62 4.09 3i4mD1 PHE 113 HB2 -0.00 0.30 0.26 -0.04 3.15 3.66 3i4mD1 PHE 113 HB3 -0.00 -0.06 0.08 -0.04 3.06 3.04 3i4mD1 PHE 113 HD2 -0.00 0.07 -0.14 -0.04 7.28 7.17 3i4mD1 PHE 113 HE2 0.00 0.06 -0.07 -0.04 7.38 7.33 3i4mD1 PHE 113 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 3i4mD1 MET 114 H 0.00 -0.07 0.05 -0.55 8.47 7.91 3i4mD1 MET 114 HA -0.13 -0.06 0.26 -0.75 4.52 3.84 3i4mD1 MET 114 HB2 0.07 0.05 -0.21 -0.04 2.15 2.02 3i4mD1 MET 114 HB3 0.09 0.04 0.06 -0.04 2.03 2.18 3i4mD1 MET 114 HG2 0.01 -0.02 0.05 -0.04 2.63 2.62 3i4mD1 MET 114 HG3 0.05 0.01 -0.00 -0.04 2.56 2.57 3i4mD1 MET 114 HE3 -0.28 0.01 -0.00 -0.04 2.10 1.78 3i4mD1 HIS 115 H 0.24 -0.04 0.01 -0.55 8.41 8.08 3i4mD1 HIS 115 HA 0.01 0.32 0.77 -0.75 4.63 4.98 3i4mD1 HIS 115 HB2 -0.01 -0.05 0.10 -0.04 3.26 3.27 3i4mD1 HIS 115 HB3 -0.00 0.12 -0.11 -0.04 3.20 3.16 3i4mD1 HIS 115 HD2 -0.01 0.05 -0.06 -0.04 6.97 6.90 3i4mD1 HIS 115 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.64 3i4mD1 SER 116 H -0.19 0.12 -0.06 -0.55 8.46 7.78 3i4mD1 SER 116 HA -0.08 -0.03 0.44 -0.75 4.49 4.07 3i4mD1 SER 116 HB2 -0.04 0.03 0.06 -0.04 3.95 3.95 3i4mD1 SER 116 HB3 0.00 0.22 0.00 -0.04 3.93 4.11 3i4mD1 GLU 117 H -0.24 0.08 0.08 -0.55 8.60 7.98 3i4mD1 GLU 117 HA -0.30 -0.14 0.40 -0.75 4.29 3.49 3i4mD1 GLU 117 HB2 -0.22 0.02 0.07 -0.04 2.09 1.91 3i4mD1 GLU 117 HB3 -0.15 0.05 0.16 -0.04 1.99 2.01 3i4mD1 GLU 117 HG2 -0.11 -0.13 -0.01 -0.04 2.34 2.06 3i4mD1 GLU 117 HG3 -0.13 0.06 0.01 -0.04 2.34 2.24 3i4mD1 THR 118 H -0.21 -0.03 0.14 -0.55 8.28 7.64 3i4mD1 THR 118 HA -0.14 0.26 0.68 -0.75 4.39 4.43 3i4mD1 THR 118 HB -0.07 -0.08 0.20 -0.04 4.32 4.33 3i4mD1 THR 118 HG23 -0.08 0.17 -0.07 -0.04 1.22 1.20 3i4mD1 ARG 119 H -0.25 0.10 0.13 -0.55 8.46 7.88 3i4mD1 ARG 119 HA -0.12 0.14 0.41 -0.75 4.34 4.02 3i4mD1 ARG 119 HB2 -0.27 0.12 0.07 -0.04 1.90 1.78 3i4mD1 ARG 119 HB3 -0.03 0.08 -0.01 -0.04 1.80 1.80 3i4mD1 ARG 119 HG2 0.07 -0.11 0.19 -0.04 1.67 1.78 3i4mD1 ARG 119 HG3 0.29 0.13 0.10 -0.04 1.67 2.15 3i4mD1 ARG 119 HD2 0.11 0.04 0.07 -0.04 3.22 3.40 3i4mD1 ARG 119 HD3 0.63 0.08 0.07 -0.04 3.22 3.95 3i4mD1 GLU 120 H 0.01 0.22 0.31 -0.55 8.60 8.59 3i4mD1 GLU 120 HA 0.01 0.02 0.42 -0.75 4.29 3.98 3i4mD1 GLU 120 HB2 0.01 0.04 0.20 -0.04 2.09 2.29 3i4mD1 GLU 120 HB3 -0.00 0.05 0.19 -0.04 1.99 2.19 3i4mD1 GLU 120 HG2 -0.00 -0.01 -0.24 -0.04 2.34 2.05 3i4mD1 GLU 120 HG3 0.00 -0.02 0.06 -0.04 2.34 2.34 3i4mD1 LYS 121 H -0.02 0.50 -0.10 -0.55 8.42 8.23 3i4mD1 LYS 121 HA -0.00 0.06 0.37 -0.75 4.32 4.00 3i4mD1 LYS 121 HB2 -0.04 0.05 0.02 -0.04 1.87 1.85 3i4mD1 LYS 121 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 3i4mD1 LYS 121 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 3i4mD1 LYS 121 HG3 -0.02 0.01 0.10 -0.04 1.46 1.51 3i4mD1 LYS 121 HD2 -0.03 0.04 0.05 -0.04 1.69 1.72 3i4mD1 LYS 121 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3i4mD1 LYS 121 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3i4mD1 LYS 121 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.97 3i4mD1 GLU 122 H -0.02 0.70 -0.66 -0.55 8.60 8.08 3i4mD1 GLU 122 HA 0.06 0.07 0.64 -0.75 4.29 4.30 3i4mD1 GLU 122 HB2 -0.06 -0.15 0.01 -0.04 2.09 1.85 3i4mD1 GLU 122 HB3 0.00 0.16 0.05 -0.04 1.99 2.16 3i4mD1 GLU 122 HG2 0.11 -0.09 -0.06 -0.04 2.34 2.26 3i4mD1 GLU 122 HG3 0.22 -0.02 0.00 -0.04 2.34 2.50 3i4mD1 LEU 123 H 0.01 0.35 0.02 -0.55 8.37 8.21 3i4mD1 LEU 123 HA 0.03 -0.03 0.30 -0.75 4.35 3.90 3i4mD1 LEU 123 HB2 0.01 0.27 0.18 -0.04 1.64 2.06 3i4mD1 LEU 123 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 3i4mD1 LEU 123 HG 0.02 -0.00 0.00 -0.04 1.64 1.62 3i4mD1 LEU 123 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 3i4mD1 LEU 123 HD23 0.03 0.00 0.03 -0.04 0.89 0.92 3i4mD1 GLU 124 H 0.02 0.18 -0.79 -0.55 8.60 7.46 3i4mD1 GLU 124 HA 0.01 0.09 0.53 -0.75 4.29 4.16 3i4mD1 GLU 124 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.04 3i4mD1 GLU 124 HB3 0.01 0.14 0.03 -0.04 1.99 2.13 3i4mD1 GLU 124 HG2 0.01 0.01 -0.26 -0.04 2.34 2.06 3i4mD1 GLU 124 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27 3i4mD1 SER 125 H 0.03 0.21 -0.02 -0.55 8.46 8.14 3i4mD1 SER 125 HA 0.01 0.07 0.38 -0.75 4.49 4.20 3i4mD1 SER 125 HB2 0.06 -0.01 0.03 -0.04 3.95 3.99 3i4mD1 SER 125 HB3 0.09 0.13 0.20 -0.04 3.93 4.30 3i4mD1 ILE 126 H 0.04 0.50 -0.00 -0.55 8.25 8.24 3i4mD1 ILE 126 HA -0.02 0.01 0.35 -0.75 4.18 3.77 3i4mD1 ILE 126 HB 0.03 0.07 -0.03 -0.04 1.89 1.93 3i4mD1 ILE 126 HG12 0.00 0.00 -0.01 -0.04 1.49 1.44 3i4mD1 ILE 126 HG13 0.07 -0.03 -0.01 -0.04 1.21 1.21 3i4mD1 ILE 126 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.68 3i4mD1 ILE 126 HD13 0.06 -0.00 -0.06 -0.04 0.88 0.84 3i4mD1 ASP 127 H 0.01 0.33 -0.44 -0.55 8.40 7.75 3i4mD1 ASP 127 HA 0.01 -0.07 0.30 -0.75 4.63 4.11 3i4mD1 ASP 127 HB2 0.01 0.55 0.33 -0.04 2.71 3.55 3i4mD1 ASP 127 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 3i4mD1 VAL 128 H -0.01 0.46 -0.53 -0.55 8.24 7.61 3i4mD1 VAL 128 HA -0.01 0.03 0.51 -0.75 4.13 3.90 3i4mD1 VAL 128 HB -0.02 0.12 0.18 -0.04 2.12 2.36 3i4mD1 VAL 128 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 3i4mD1 VAL 128 HG23 -0.01 0.09 0.04 -0.04 0.95 1.04 3i4mD1 LEU 129 H -0.04 0.40 0.10 -0.55 8.37 8.29 3i4mD1 LEU 129 HA -0.07 0.01 0.31 -0.75 4.35 3.84 3i4mD1 LEU 129 HB2 -0.08 -0.02 0.09 -0.04 1.64 1.60 3i4mD1 LEU 129 HB3 -0.05 0.07 0.13 -0.04 1.64 1.75 3i4mD1 LEU 129 HG -0.08 0.00 -0.24 -0.04 1.64 1.29 3i4mD1 LEU 129 HD13 -0.11 0.00 0.05 -0.04 0.93 0.84 3i4mD1 LEU 129 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.67 3i4mD1 LEU 130 H -0.03 0.51 -0.71 -0.55 8.37 7.59 3i4mD1 LEU 130 HA -0.05 -0.05 0.46 -0.75 4.35 3.96 3i4mD1 LEU 130 HB2 -0.01 0.32 0.13 -0.04 1.64 2.04 3i4mD1 LEU 130 HB3 -0.02 -0.13 -0.02 -0.04 1.64 1.44 3i4mD1 LEU 130 HG -0.01 0.16 -0.17 -0.04 1.64 1.58 3i4mD1 LEU 130 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.86 3i4mD1 LEU 130 HD23 -0.01 -0.03 -0.12 -0.04 0.89 0.69 3i4mD1 GLU 131 H -0.02 0.40 0.10 -0.55 8.60 8.53 3i4mD1 GLU 131 HA -0.01 -0.09 0.25 -0.75 4.29 3.69 3i4mD1 GLU 131 HB2 -0.02 0.12 0.16 -0.04 2.09 2.31 3i4mD1 GLU 131 HB3 -0.01 -0.05 0.21 -0.04 1.99 2.10 3i4mD1 GLU 131 HG2 -0.00 -0.10 0.10 -0.04 2.34 2.30 3i4mD1 GLU 131 HG3 -0.01 0.24 0.21 -0.04 2.34 2.74 3i4mD1 GLN 132 H -0.07 0.21 -1.16 -0.55 8.47 6.91 3i4mD1 GLN 132 HA -0.02 0.17 1.00 -0.75 4.36 4.76 3i4mD1 GLN 132 HB2 -0.12 -0.02 0.11 -0.04 2.15 2.08 3i4mD1 GLN 132 HB3 -0.04 -0.02 0.02 -0.04 2.02 1.93 3i4mD1 GLN 132 HG2 -0.03 0.06 -0.54 -0.04 2.40 1.85 3i4mD1 GLN 132 HG3 -0.05 0.14 -0.32 -0.04 2.39 2.11 3i4mD1 GLN 132 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 3i4mD1 GLN 132 HE22 -0.02 0.02 -0.13 -0.04 7.69 7.52 3i4mD1 THR 133 H -0.17 0.40 0.31 -0.55 8.28 8.27 3i4mD1 THR 133 HA -0.76 0.13 0.66 -0.75 4.39 3.66 3i4mD1 THR 133 HB -0.35 -0.09 0.14 -0.04 4.32 3.97 3i4mD1 THR 133 HG23 -0.46 -0.01 0.04 -0.04 1.22 0.75 3i4mD1 THR 134 H -0.10 0.58 0.13 -0.55 8.28 8.35 3i4mD1 THR 134 HA -0.05 0.07 0.59 -0.75 4.39 4.24 3i4mD1 THR 134 HB -0.03 0.18 -0.05 -0.04 4.32 4.38 3i4mD1 THR 134 HG23 -0.01 -0.15 -0.00 -0.04 1.22 1.02 3i4mD1 GLY 135 H -0.00 0.06 0.11 -0.55 8.43 8.05 3i4mD1 GLY 135 HA2 0.03 0.24 0.47 -0.51 4.01 4.24 3i4mD1 GLY 135 HA3 0.02 -0.03 0.29 -0.51 4.01 3.78 3i4mD1 GLY 136 H 0.00 0.04 -0.47 -0.55 8.43 7.46 3i4mD1 GLY 136 HA2 0.00 0.09 0.21 -0.51 4.01 3.81 3i4mD1 GLY 136 HA3 0.01 0.24 0.55 -0.51 4.01 4.30 3i4mD1 ASN 137 H 0.01 0.47 0.00 -0.55 8.53 8.47 3i4mD1 ASN 137 HA 0.01 0.12 0.46 -0.75 4.76 4.60 3i4mD1 ASN 137 HB2 0.01 -0.03 0.19 -0.04 2.88 3.01 3i4mD1 ASN 137 HB3 0.01 0.06 0.11 -0.04 2.79 2.92 3i4mD1 ASN 137 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 3i4mD1 ASN 137 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3i4mD1 ASN 138 H 0.01 0.05 -1.36 -0.55 8.53 6.69 3i4mD1 ASN 138 HA 0.01 0.13 0.35 -0.75 4.76 4.49 3i4mD1 ASN 138 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.78 3i4mD1 ASN 138 HB3 0.00 0.02 -0.02 -0.04 2.79 2.76 3i4mD1 ASN 138 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 3i4mD1 ASN 138 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 3i4mD1 LYS 139 H 0.01 0.67 -0.83 -0.55 8.42 7.72 3i4mD1 LYS 139 HA 0.01 0.07 0.20 -0.75 4.32 3.84 3i4mD1 LYS 139 HB2 0.01 0.11 0.08 -0.04 1.87 2.02 3i4mD1 LYS 139 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 3i4mD1 LYS 139 HG2 0.01 0.04 -0.01 -0.04 1.46 1.45 3i4mD1 LYS 139 HG3 0.01 -0.05 -0.13 -0.04 1.46 1.25 3i4mD1 LYS 139 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 3i4mD1 LYS 139 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 3i4mD1 LYS 139 HE2 0.02 -0.06 0.01 -0.04 2.99 2.91 3i4mD1 LYS 139 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 3i4mD1 ASP 140 H 0.00 0.12 -0.31 -0.55 8.40 7.66 3i4mD1 ASP 140 HA 0.00 0.06 0.33 -0.75 4.63 4.26 3i4mD1 ASP 140 HB2 0.00 -0.08 0.10 -0.04 2.71 2.69 3i4mD1 ASP 140 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.67 3i4mD1 LEU 141 H 0.01 0.15 -0.03 -0.55 8.37 7.96 3i4mD1 LEU 141 HA 0.02 -0.01 0.28 -0.75 4.35 3.89 3i4mD1 LEU 141 HB2 0.01 -0.01 0.11 -0.04 1.64 1.70 3i4mD1 LEU 141 HB3 0.01 0.09 0.03 -0.04 1.64 1.72 3i4mD1 LEU 141 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 3i4mD1 LEU 141 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 3i4mD1 LEU 141 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 3i4mD1 LYS 142 H 0.01 0.36 -0.55 -0.55 8.42 7.68 3i4mD1 LYS 142 HA 0.02 0.04 0.53 -0.75 4.32 4.16 3i4mD1 LYS 142 HB2 0.01 -0.01 0.01 -0.04 1.87 1.85 3i4mD1 LYS 142 HB3 0.02 0.16 0.15 -0.04 1.79 2.07 3i4mD1 LYS 142 HG2 0.03 -0.05 -0.17 -0.04 1.46 1.23 3i4mD1 LYS 142 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 3i4mD1 LYS 142 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 3i4mD1 LYS 142 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3i4mD1 LYS 142 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3i4mD1 LYS 142 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 3i4mD1 ASN 143 H 0.03 0.70 0.24 -0.55 8.53 8.94 3i4mD1 ASN 143 HA 0.06 -0.03 0.45 -0.75 4.76 4.49 3i4mD1 ASN 143 HB2 0.02 0.09 0.16 -0.04 2.88 3.11 3i4mD1 ASN 143 HB3 0.03 -0.06 0.06 -0.04 2.79 2.78 3i4mD1 ASN 143 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 3i4mD1 ASN 143 HD22 0.05 -0.05 0.07 -0.04 7.74 7.76 3i4mD1 THR 144 H 0.04 0.55 -0.49 -0.55 8.28 7.83 3i4mD1 THR 144 HA 0.07 0.06 0.54 -0.75 4.39 4.30 3i4mD1 THR 144 HB 0.04 0.12 -0.07 -0.04 4.32 4.38 3i4mD1 THR 144 HG23 0.06 -0.02 -0.05 -0.04 1.22 1.16 3i4mD1 MET 145 H 0.07 0.48 -0.26 -0.55 8.47 8.21 3i4mD1 MET 145 HA 0.09 -0.00 0.54 -0.75 4.52 4.40 3i4mD1 MET 145 HB2 0.05 0.22 0.27 -0.04 2.15 2.65 3i4mD1 MET 145 HB3 0.05 -0.09 -0.02 -0.04 2.03 1.93 3i4mD1 MET 145 HG2 0.04 0.40 0.12 -0.04 2.63 3.15 3i4mD1 MET 145 HG3 0.03 -0.04 -0.02 -0.04 2.56 2.48 3i4mD1 MET 145 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 3i4mD1 GLN 146 H 0.09 0.53 0.04 -0.55 8.47 8.59 3i4mD1 GLN 146 HA 0.08 0.02 0.36 -0.75 4.36 4.06 3i4mD1 GLN 146 HB2 0.11 0.05 0.07 -0.04 2.15 2.34 3i4mD1 GLN 146 HB3 0.08 -0.00 0.05 -0.04 2.02 2.10 3i4mD1 GLN 146 HG2 0.05 -0.02 0.05 -0.04 2.40 2.44 3i4mD1 GLN 146 HG3 0.06 0.24 0.07 -0.04 2.39 2.71 3i4mD1 GLN 146 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 3i4mD1 GLN 146 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 3i4mD1 TYR 147 H 0.25 0.37 -0.37 -0.55 8.29 7.99 3i4mD1 TYR 147 HA 0.34 0.04 0.42 -0.75 4.56 4.60 3i4mD1 TYR 147 HB2 0.07 0.08 0.15 -0.04 3.06 3.32 3i4mD1 TYR 147 HB3 0.06 0.01 0.18 -0.04 2.98 3.19 3i4mD1 TYR 147 HD2 -0.08 -0.00 -0.00 -0.04 7.15 7.02 3i4mD1 TYR 147 HE2 -0.37 -0.01 -0.02 -0.04 6.85 6.40 3i4mD1 LEU 148 H 0.34 0.54 -0.09 -0.55 8.37 8.62 3i4mD1 LEU 148 HA 0.06 -0.06 0.27 -0.75 4.35 3.87 3i4mD1 LEU 148 HB2 0.17 0.56 0.32 -0.04 1.64 2.66 3i4mD1 LEU 148 HB3 0.11 -0.07 -0.00 -0.04 1.64 1.64 3i4mD1 LEU 148 HG 0.23 0.07 0.05 -0.04 1.64 1.94 3i4mD1 LEU 148 HD13 0.10 -0.00 -0.15 -0.04 0.93 0.84 3i4mD1 LEU 148 HD23 0.11 0.02 0.12 -0.04 0.89 1.10 3i4mD1 THR 149 H 0.10 0.84 -0.37 -0.55 8.28 8.30 3i4mD1 THR 149 HA 0.06 -0.05 0.53 -0.75 4.39 4.18 3i4mD1 THR 149 HB 0.07 0.32 0.04 -0.04 4.32 4.70 3i4mD1 THR 149 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 3i4mD1 ASN 150 H 0.03 0.63 0.00 -0.55 8.53 8.66 3i4mD1 ASN 150 HA -0.05 0.00 0.65 -0.75 4.76 4.60 3i4mD1 ASN 150 HB2 -0.21 0.04 0.31 -0.04 2.88 2.99 3i4mD1 ASN 150 HB3 -0.49 -0.04 0.07 -0.04 2.79 2.29 3i4mD1 ASN 150 HD21 0.02 -0.12 0.01 -0.04 7.03 6.90 3i4mD1 ASN 150 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 3i4mD1 PHE 151 H 0.03 0.48 0.13 -0.55 8.34 8.43 3i4mD1 PHE 151 HA -0.17 0.13 0.42 -0.75 4.62 4.25 3i4mD1 PHE 151 HB2 -0.66 -0.06 -0.02 -0.04 3.15 2.38 3i4mD1 PHE 151 HB3 -0.27 0.01 0.15 -0.04 3.06 2.91 3i4mD1 PHE 151 HD2 -0.32 0.12 0.10 -0.04 7.28 7.14 3i4mD1 PHE 151 HE2 0.01 -0.02 0.02 -0.04 7.38 7.35 3i4mD1 PHE 151 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 3i4mD1 SER 152 H 0.03 0.12 -0.98 -0.55 8.46 7.08 3i4mD1 SER 152 HA 0.07 -0.21 0.36 -0.75 4.49 3.96 3i4mD1 SER 152 HB2 0.10 -0.28 0.03 -0.04 3.95 3.75 3i4mD1 SER 152 HB3 0.07 0.40 0.27 -0.04 3.93 4.64 3i4mD1 ARG 153 H 0.14 -0.05 0.02 -0.55 8.46 8.02 3i4mD1 ARG 153 HA -0.14 0.36 0.97 -0.75 4.34 4.78 3i4mD1 ARG 153 HB2 0.02 0.04 -0.00 -0.04 1.90 1.92 3i4mD1 ARG 153 HB3 0.10 -0.03 -0.03 -0.04 1.80 1.79 3i4mD1 ARG 153 HG2 -0.94 -0.04 0.03 -0.04 1.67 0.69 3i4mD1 ARG 153 HG3 -0.25 0.02 0.03 -0.04 1.67 1.44 3i4mD1 ARG 153 HD2 0.04 0.00 -0.09 -0.04 3.22 3.13 3i4mD1 ARG 153 HD3 0.12 0.09 -0.00 -0.04 3.22 3.39 3i4mD1 PHE 154 H 0.26 -0.05 -0.09 -0.55 8.34 7.91 3i4mD1 PHE 154 HA 0.04 0.28 0.81 -0.75 4.62 4.99 3i4mD1 PHE 154 HB2 0.02 -0.10 0.16 -0.04 3.15 3.19 3i4mD1 PHE 154 HB3 0.02 0.00 0.01 -0.04 3.06 3.05 3i4mD1 PHE 154 HD2 0.02 -0.08 -0.15 -0.04 7.28 7.03 3i4mD1 PHE 154 HE2 0.01 0.11 -0.10 -0.04 7.38 7.37 3i4mD1 PHE 154 HZ 0.01 0.06 -0.01 -0.04 7.32 7.34 3i4mD1 ARG 155 H 0.05 0.37 -0.12 -0.55 8.46 8.20 3i4mD1 ARG 155 HA 0.05 -0.01 0.43 -0.75 4.34 4.05 3i4mD1 ARG 155 HB2 -0.13 0.06 0.23 -0.04 1.90 2.01 3i4mD1 ARG 155 HB3 -0.08 -0.10 0.12 -0.04 1.80 1.70 3i4mD1 ARG 155 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.58 3i4mD1 ARG 155 HG3 0.02 0.16 -0.04 -0.04 1.67 1.77 3i4mD1 ARG 155 HD2 -0.17 -0.06 0.10 -0.04 3.22 3.05 3i4mD1 ARG 155 HD3 -0.46 0.18 0.06 -0.04 3.22 2.96 3i4mD1 ASP 156 H 0.07 0.49 0.22 -0.55 8.40 8.63 3i4mD1 ASP 156 HA 0.02 -0.04 0.41 -0.75 4.63 4.27 3i4mD1 ASP 156 HB2 0.01 0.31 0.26 -0.04 2.71 3.24 3i4mD1 ASP 156 HB3 0.05 -0.01 -0.34 -0.04 2.70 2.36 3i4mD1 GLN 157 H 0.03 0.16 0.12 -0.55 8.47 8.24 3i4mD1 GLN 157 HA 0.03 0.09 0.36 -0.75 4.36 4.09 3i4mD1 GLN 157 HB2 0.03 0.04 0.15 -0.04 2.15 2.33 3i4mD1 GLN 157 HB3 0.02 -0.09 0.22 -0.04 2.02 2.13 3i4mD1 GLN 157 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 3i4mD1 GLN 157 HG3 0.01 0.02 -0.16 -0.04 2.39 2.22 3i4mD1 GLN 157 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 3i4mD1 GLN 157 HE22 0.00 -0.00 -0.11 -0.04 7.69 7.53 3i4mD1 GLU 158 H 0.02 0.14 0.05 -0.55 8.60 8.26 3i4mD1 GLU 158 HA 0.00 0.07 0.37 -0.75 4.29 3.98 3i4mD1 GLU 158 HB2 0.02 -0.05 0.07 -0.04 2.09 2.08 3i4mD1 GLU 158 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 3i4mD1 GLU 158 HG2 0.01 0.07 0.07 -0.04 2.34 2.45 3i4mD1 GLU 158 HG3 0.01 -0.12 0.15 -0.04 2.34 2.34 3i4mD1 THR 159 H 0.03 0.06 -0.31 -0.55 8.28 7.51 3i4mD1 THR 159 HA 0.03 0.04 0.36 -0.75 4.39 4.07 3i4mD1 THR 159 HB 0.19 0.07 0.01 -0.04 4.32 4.54 3i4mD1 THR 159 HG23 0.06 -0.00 0.03 -0.04 1.22 1.27 3i4mD1 VAL 160 H 0.01 0.56 -0.04 -0.55 8.24 8.23 3i4mD1 VAL 160 HA -0.27 -0.00 0.50 -0.75 4.13 3.61 3i4mD1 VAL 160 HB -0.01 0.11 0.23 -0.04 2.12 2.40 3i4mD1 VAL 160 HG13 -0.06 -0.03 -0.05 -0.04 0.97 0.79 3i4mD1 VAL 160 HG23 0.06 0.01 0.11 -0.04 0.95 1.09 3i4mD1 GLY 161 H -0.03 0.52 -0.04 -0.55 8.43 8.33 3i4mD1 GLY 161 HA2 -0.05 0.00 0.50 -0.51 4.01 3.96 3i4mD1 GLY 161 HA3 -0.03 0.01 0.32 -0.51 4.01 3.80 3i4mD1 ALA 162 H -0.04 0.53 -0.15 -0.55 8.40 8.19 3i4mD1 ALA 162 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 3i4mD1 ALA 162 HB3 -0.02 0.08 0.11 -0.04 1.41 1.54 3i4mD1 VAL 163 H -0.17 0.51 -0.05 -0.55 8.24 7.98 3i4mD1 VAL 163 HA -0.14 0.02 0.36 -0.75 4.13 3.61 3i4mD1 VAL 163 HB -0.37 0.03 0.19 -0.04 2.12 1.93 3i4mD1 VAL 163 HG13 -0.37 -0.02 -0.01 -0.04 0.97 0.53 3i4mD1 VAL 163 HG23 -0.95 0.08 0.12 -0.04 0.95 0.16 3i4mD1 ILE 164 H -0.14 0.49 -0.11 -0.55 8.25 7.94 3i4mD1 ILE 164 HA -0.07 -0.11 0.34 -0.75 4.18 3.59 3i4mD1 ILE 164 HB -0.06 0.14 0.24 -0.04 1.89 2.17 3i4mD1 ILE 164 HG12 -0.06 -0.07 0.09 -0.04 1.49 1.40 3i4mD1 ILE 164 HG13 -0.10 0.22 0.17 -0.04 1.21 1.46 3i4mD1 ILE 164 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.72 3i4mD1 ILE 164 HD13 -0.03 -0.03 0.02 -0.04 0.88 0.80 3i4mD1 GLN 165 H -0.04 0.68 -0.03 -0.55 8.47 8.54 3i4mD1 GLN 165 HA -0.02 -0.03 0.33 -0.75 4.36 3.89 3i4mD1 GLN 165 HB2 -0.02 0.13 0.11 -0.04 2.15 2.33 3i4mD1 GLN 165 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.91 3i4mD1 GLN 165 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 3i4mD1 GLN 165 HG3 -0.03 0.28 0.04 -0.04 2.39 2.64 3i4mD1 GLN 165 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.80 3i4mD1 GLN 165 HE22 -0.02 -0.03 -0.24 -0.04 7.69 7.36 3i4mD1 LEU 166 H -0.04 0.45 -0.45 -0.55 8.37 7.78 3i4mD1 LEU 166 HA -0.01 -0.04 0.38 -0.75 4.35 3.93 3i4mD1 LEU 166 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.58 3i4mD1 LEU 166 HB3 -0.04 0.30 0.29 -0.04 1.64 2.16 3i4mD1 LEU 166 HG -0.01 -0.02 -0.19 -0.04 1.64 1.37 3i4mD1 LEU 166 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.81 3i4mD1 LEU 166 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 3i4mD1 LEU 167 H -0.04 0.49 0.09 -0.55 8.37 8.37 3i4mD1 LEU 167 HA -0.01 -0.06 0.28 -0.75 4.35 3.81 3i4mD1 LEU 167 HB2 -0.03 -0.08 0.10 -0.04 1.64 1.58 3i4mD1 LEU 167 HB3 -0.02 -0.11 -0.01 -0.04 1.64 1.46 3i4mD1 LEU 167 HG -0.07 0.18 -0.10 -0.04 1.64 1.61 3i4mD1 LEU 167 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 3i4mD1 LEU 167 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3i4mD1 LYS 168 H -0.03 0.30 0.01 -0.55 8.42 8.15 3i4mD1 LYS 168 HA -0.01 -0.16 0.41 -0.75 4.32 3.81 3i4mD1 LYS 168 HB2 -0.02 0.17 0.06 -0.04 1.87 2.04 3i4mD1 LYS 168 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 3i4mD1 LYS 168 HG2 -0.02 -0.05 0.00 -0.04 1.46 1.35 3i4mD1 LYS 168 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 3i4mD1 LYS 168 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 3i4mD1 LYS 168 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 3i4mD1 LYS 168 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3i4mD1 LYS 168 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 3i4mD1 SER 169 H -0.00 -0.03 0.50 -0.55 8.46 8.38 3i4mD1 SER 169 HA -0.00 -0.11 0.34 -0.75 4.49 3.96 3i4mD1 SER 169 HB2 -0.00 -0.17 0.26 -0.04 3.95 3.99 3i4mD1 SER 169 HB3 -0.01 0.23 0.45 -0.04 3.93 4.56 3i4mD1 THR 170 H 0.00 -0.08 0.33 -0.55 8.28 7.99 3i4mD1 THR 170 HA 0.01 0.26 0.89 -0.75 4.39 4.79 3i4mD1 THR 170 HB 0.01 -0.20 0.10 -0.04 4.32 4.19 3i4mD1 THR 170 HG23 0.01 0.00 0.12 -0.04 1.22 1.31 3i4mD1 GLY 171 H 0.01 0.08 0.12 -0.55 8.43 8.10 3i4mD1 GLY 171 HA2 0.02 0.03 0.33 -0.51 4.01 3.87 3i4mD1 GLY 171 HA3 0.02 0.12 0.39 -0.51 4.01 4.03 3i4mD1 LEU 172 H 0.02 -0.14 -1.47 -0.55 8.37 6.23 3i4mD1 LEU 172 HA 0.06 0.03 0.34 -0.75 4.35 4.03 3i4mD1 LEU 172 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 3i4mD1 LEU 172 HB3 0.04 -0.04 -0.08 -0.04 1.64 1.53 3i4mD1 LEU 172 HG 0.02 0.15 0.03 -0.04 1.64 1.80 3i4mD1 LEU 172 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.84 3i4mD1 LEU 172 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 3i4mD1 HIS 173 H 0.17 0.10 0.16 -0.55 8.41 8.30 3i4mD1 HIS 173 HA 0.05 0.18 0.43 -0.75 4.63 4.54 3i4mD1 HIS 173 HB2 0.06 0.14 0.17 -0.04 3.26 3.59 3i4mD1 HIS 173 HB3 0.09 -0.10 0.10 -0.04 3.20 3.26 3i4mD1 HIS 173 HD2 0.06 0.06 0.11 -0.04 6.97 7.16 3i4mD1 HIS 173 HE1 0.13 0.05 0.01 -0.04 7.75 7.90 3i4mD1 PRO 174 HA -0.05 0.15 0.40 -0.51 4.44 4.43 3i4mD1 PRO 174 HB2 -0.16 -0.03 -0.03 -0.04 2.28 2.02 3i4mD1 PRO 174 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.88 3i4mD1 PRO 174 HG2 -0.19 0.04 0.01 -0.04 2.03 1.86 3i4mD1 PRO 174 HG3 -0.12 0.15 0.04 -0.04 2.03 2.06 3i4mD1 PRO 174 HD2 -1.43 0.05 0.20 -0.04 3.68 2.47 3i4mD1 PRO 174 HD3 -0.28 0.22 0.23 -0.04 3.65 3.77 3i4mD1 PHE 175 H 0.19 0.17 -0.18 -0.55 8.34 7.96 3i4mD1 PHE 175 HA 0.09 0.07 0.27 -0.75 4.62 4.30 3i4mD1 PHE 175 HB2 0.34 0.03 0.05 -0.04 3.15 3.53 3i4mD1 PHE 175 HB3 0.38 -0.01 -0.03 -0.04 3.06 3.36 3i4mD1 PHE 175 HD2 0.03 -0.00 -0.01 -0.04 7.28 7.25 3i4mD1 PHE 175 HE2 -0.01 0.01 0.03 -0.04 7.38 7.37 3i4mD1 PHE 175 HZ -0.01 0.04 0.01 -0.04 7.32 7.31 3i4mD1 GLU 176 H 0.22 0.21 -0.57 -0.55 8.60 7.91 3i4mD1 GLU 176 HA -0.19 0.08 0.53 -0.75 4.29 3.96 3i4mD1 GLU 176 HB2 0.06 0.15 0.03 -0.04 2.09 2.29 3i4mD1 GLU 176 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 3i4mD1 GLU 176 HG2 0.02 0.03 -0.07 -0.04 2.34 2.27 3i4mD1 GLU 176 HG3 0.19 -0.13 -0.07 -0.04 2.34 2.28 3i4mD1 VAL 177 H 0.03 0.57 -0.07 -0.55 8.24 8.21 3i4mD1 VAL 177 HA -0.01 0.01 0.18 -0.75 4.13 3.55 3i4mD1 VAL 177 HB -0.00 0.04 0.10 -0.04 2.12 2.22 3i4mD1 VAL 177 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 3i4mD1 VAL 177 HG23 -0.00 0.03 -0.20 -0.04 0.95 0.74 3i4mD1 ALA 178 H -0.02 0.21 -1.07 -0.55 8.40 6.98 3i4mD1 ALA 178 HA 0.00 0.03 0.39 -0.75 4.34 4.01 3i4mD1 ALA 178 HB3 0.02 0.02 -0.15 -0.04 1.41 1.27 3i4mD1 GLN 179 H -0.21 0.47 0.08 -0.55 8.47 8.26 3i4mD1 GLN 179 HA -0.09 -0.05 0.33 -0.75 4.36 3.80 3i4mD1 GLN 179 HB2 -0.24 -0.03 0.23 -0.04 2.15 2.06 3i4mD1 GLN 179 HB3 -0.16 0.03 -0.01 -0.04 2.02 1.84 3i4mD1 GLN 179 HG2 -0.80 0.31 0.24 -0.04 2.40 2.10 3i4mD1 GLN 179 HG3 -0.64 -0.03 0.07 -0.04 2.39 1.74 3i4mD1 GLN 179 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.88 3i4mD1 GLN 179 HE22 -0.13 0.09 0.03 -0.04 7.69 7.64 3i4mD1 LEU 180 H -0.07 0.64 -0.17 -0.55 8.37 8.22 3i4mD1 LEU 180 HA -0.01 0.05 0.27 -0.75 4.35 3.91 3i4mD1 LEU 180 HB2 -0.02 0.03 -0.16 -0.04 1.64 1.46 3i4mD1 LEU 180 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 3i4mD1 LEU 180 HG -0.04 -0.04 -0.06 -0.04 1.64 1.45 3i4mD1 LEU 180 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.67 3i4mD1 LEU 180 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 3i4mD1 GLY 181 H -0.00 0.32 -0.63 -0.55 8.43 7.57 3i4mD1 GLY 181 HA2 0.07 0.01 0.44 -0.51 4.01 4.02 3i4mD1 GLY 181 HA3 0.03 -0.03 0.36 -0.51 4.01 3.86 3i4mD1 SER 182 H 0.05 0.41 0.08 -0.55 8.46 8.46 3i4mD1 SER 182 HA 0.14 0.13 0.57 -0.75 4.49 4.57 3i4mD1 SER 182 HB2 0.07 0.05 0.17 -0.04 3.95 4.20 3i4mD1 SER 182 HB3 0.10 -0.18 0.17 -0.04 3.93 3.98 3i4mD1 LEU 183 H 0.04 0.55 -0.42 -0.55 8.37 7.99 3i4mD1 LEU 183 HA 0.02 0.09 1.04 -0.75 4.35 4.75 3i4mD1 LEU 183 HB2 -0.01 0.28 0.05 -0.04 1.64 1.92 3i4mD1 LEU 183 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.52 3i4mD1 LEU 183 HG -0.00 -0.08 -0.12 -0.04 1.64 1.39 3i4mD1 LEU 183 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.79 3i4mD1 LEU 183 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 3i4mD1 ALA 184 H 0.01 0.13 0.04 -0.55 8.40 8.03 3i4mD1 ALA 184 HA 0.00 0.06 0.34 -0.75 4.34 3.99 3i4mD1 ALA 184 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 3i4mD1 CYS 185 H 0.01 0.24 0.23 -0.55 8.50 8.43 3i4mD1 CYS 185 HA -0.00 0.06 0.65 -0.75 4.58 4.53 3i4mD1 CYS 185 HB2 0.01 0.13 -0.05 -0.04 2.97 3.02 3i4mD1 CYS 185 HB3 0.00 -0.07 -0.16 -0.04 2.97 2.70 3i4mD1 ASP 186 H -0.00 -0.00 0.09 -0.55 8.40 7.94 3i4mD1 ASP 186 HA 0.00 0.30 1.00 -0.75 4.63 5.18 3i4mD1 ASP 186 HB2 -0.00 -0.18 0.20 -0.04 2.71 2.68 3i4mD1 ASP 186 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 3i4mD1 THR 187 H -0.00 0.03 0.19 -0.55 8.28 7.95 3i4mD1 THR 187 HA 0.00 0.28 0.60 -0.75 4.39 4.51 3i4mD1 THR 187 HB 0.00 -0.37 0.11 -0.04 4.32 4.02 3i4mD1 THR 187 HG23 0.00 0.01 0.14 -0.04 1.22 1.34 3i4mD1 ALA 188 H 0.00 0.22 0.20 -0.55 8.40 8.28 3i4mD1 ALA 188 HA 0.00 0.18 0.45 -0.75 4.34 4.21 3i4mD1 ALA 188 HB3 0.00 0.06 0.11 -0.04 1.41 1.55 3i4mD1 ASP 189 H 0.00 -0.02 -0.19 -0.55 8.40 7.64 3i4mD1 ASP 189 HA 0.00 0.15 0.31 -0.75 4.63 4.34 3i4mD1 ASP 189 HB2 0.00 -0.04 0.09 -0.04 2.71 2.72 3i4mD1 ASP 189 HB3 0.00 0.00 -0.00 -0.04 2.70 2.66 3i4mD1 GLU 190 H -0.00 -0.06 -0.16 -0.55 8.60 7.83 3i4mD1 GLU 190 HA -0.00 0.11 0.36 -0.75 4.29 4.01 3i4mD1 GLU 190 HB2 -0.00 -0.06 0.16 -0.04 2.09 2.14 3i4mD1 GLU 190 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.04 3i4mD1 GLU 190 HG2 -0.00 0.13 -0.03 -0.04 2.34 2.40 3i4mD1 GLU 190 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 3i4mD1 ALA 191 H -0.00 0.36 -0.53 -0.55 8.40 7.68 3i4mD1 ALA 191 HA -0.01 0.12 0.39 -0.75 4.34 4.09 3i4mD1 ALA 191 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 3i4mD1 LYS 192 H -0.00 0.57 0.13 -0.55 8.42 8.56 3i4mD1 LYS 192 HA -0.00 0.04 0.24 -0.75 4.32 3.85 3i4mD1 LYS 192 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 3i4mD1 LYS 192 HB3 0.00 -0.09 0.15 -0.04 1.79 1.82 3i4mD1 LYS 192 HG2 0.00 -0.02 0.21 -0.04 1.46 1.61 3i4mD1 LYS 192 HG3 0.00 -0.11 0.01 -0.04 1.46 1.32 3i4mD1 LYS 192 HD2 0.00 -0.28 0.17 -0.04 1.69 1.54 3i4mD1 LYS 192 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 3i4mD1 LYS 192 HE2 0.01 0.51 0.04 -0.04 2.99 3.50 3i4mD1 LYS 192 HE3 0.00 -0.08 -0.07 -0.04 2.99 2.79 3i4mD1 THR 193 H -0.00 0.10 -1.41 -0.55 8.28 6.42 3i4mD1 THR 193 HA 0.00 0.09 0.73 -0.75 4.39 4.47 3i4mD1 THR 193 HB -0.00 0.06 0.10 -0.04 4.32 4.44 3i4mD1 THR 193 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.96 3i4mD1 LEU 194 H -0.01 0.53 0.15 -0.55 8.37 8.50 3i4mD1 LEU 194 HA -0.00 0.02 0.56 -0.75 4.35 4.17 3i4mD1 LEU 194 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 3i4mD1 LEU 194 HB3 -0.01 -0.08 0.13 -0.04 1.64 1.64 3i4mD1 LEU 194 HG -0.00 0.14 0.20 -0.04 1.64 1.94 3i4mD1 LEU 194 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 3i4mD1 LEU 194 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3i4mD1 ILE 195 H -0.01 0.44 -0.48 -0.55 8.25 7.65 3i4mD1 ILE 195 HA -0.05 0.12 0.74 -0.75 4.18 4.24 3i4mD1 ILE 195 HB -0.03 0.01 -0.04 -0.04 1.89 1.80 3i4mD1 ILE 195 HG12 -0.11 0.01 -0.19 -0.04 1.49 1.16 3i4mD1 ILE 195 HG13 -0.04 -0.00 -0.41 -0.04 1.21 0.72 3i4mD1 ILE 195 HG23 -0.08 -0.06 -0.01 -0.04 0.93 0.74 3i4mD1 ILE 195 HD13 -0.05 -0.01 -0.18 -0.04 0.88 0.60 3i4mD1 PRO 196 HA 0.01 0.33 0.41 -0.51 4.44 4.67 3i4mD1 PRO 196 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 3i4mD1 PRO 196 HB3 0.01 0.10 0.09 -0.04 2.02 2.18 3i4mD1 PRO 196 HG2 0.04 -0.13 0.05 -0.04 2.03 1.95 3i4mD1 PRO 196 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 3i4mD1 PRO 196 HD2 0.01 0.14 -0.08 -0.04 3.68 3.71 3i4mD1 PRO 196 HD3 0.01 0.39 -0.29 -0.04 3.65 3.72 3i4mD1 SER 197 H 0.03 0.15 -0.16 -0.55 8.46 7.93 3i4mD1 SER 197 HA 0.02 0.01 0.27 -0.75 4.49 4.04 3i4mD1 SER 197 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 3i4mD1 SER 197 HB3 0.07 0.16 0.10 -0.04 3.93 4.23 3i4mD1 LEU 198 H 0.01 0.32 -0.52 -0.55 8.37 7.63 3i4mD1 LEU 198 HA 0.02 -0.10 0.36 -0.75 4.35 3.87 3i4mD1 LEU 198 HB2 0.00 0.06 0.21 -0.04 1.64 1.87 3i4mD1 LEU 198 HB3 0.01 -0.02 0.10 -0.04 1.64 1.68 3i4mD1 LEU 198 HG -0.01 0.04 0.03 -0.04 1.64 1.66 3i4mD1 LEU 198 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3i4mD1 LEU 198 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.80 3i4mD1 ASN 199 H 0.01 0.10 0.12 -0.55 8.53 8.21 3i4mD1 ASN 199 HA 0.01 -0.03 0.35 -0.75 4.76 4.33 3i4mD1 ASN 199 HB2 0.01 0.17 -0.15 -0.04 2.88 2.87 3i4mD1 ASN 199 HB3 0.01 -0.10 0.18 -0.04 2.79 2.83 3i4mD1 ASN 199 HD21 0.01 -0.08 -0.00 -0.04 7.03 6.91 3i4mD1 ASN 199 HD22 0.01 -0.04 -0.12 -0.04 7.74 7.55 3i4mD1 ASN 200 H 0.01 0.13 0.23 -0.55 8.53 8.35 3i4mD1 ASN 200 HA 0.01 -0.04 0.29 -0.75 4.76 4.27 3i4mD1 ASN 200 HB2 0.01 0.05 -0.00 -0.04 2.88 2.89 3i4mD1 ASN 200 HB3 0.01 -0.04 0.10 -0.04 2.79 2.81 3i4mD1 ASN 200 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 3i4mD1 ASN 200 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 3i4mD1 LYS 201 H 0.01 0.55 -0.19 -0.55 8.42 8.23 3i4mD1 LYS 201 HA 0.02 -0.04 0.32 -0.75 4.32 3.87 3i4mD1 LYS 201 HB2 0.02 -0.07 0.07 -0.04 1.87 1.85 3i4mD1 LYS 201 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 3i4mD1 LYS 201 HG2 0.03 -0.07 0.06 -0.04 1.46 1.44 3i4mD1 LYS 201 HG3 0.02 0.23 0.20 -0.04 1.46 1.87 3i4mD1 LYS 201 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.54 3i4mD1 LYS 201 HD3 0.04 -0.13 0.01 -0.04 1.68 1.56 3i4mD1 LYS 201 HE2 0.02 0.21 0.01 -0.04 2.99 3.20 3i4mD1 LYS 201 HE3 0.05 -0.17 -0.07 -0.04 2.99 2.75 3i4mD1 ILE 202 H 0.01 0.07 -0.05 -0.55 8.25 7.73 3i4mD1 ILE 202 HA 0.01 0.17 0.98 -0.75 4.18 4.59 3i4mD1 ILE 202 HB 0.01 0.02 0.04 -0.04 1.89 1.93 3i4mD1 ILE 202 HG12 0.01 0.01 -0.13 -0.04 1.49 1.33 3i4mD1 ILE 202 HG13 0.01 -0.03 0.11 -0.04 1.21 1.26 3i4mD1 ILE 202 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 3i4mD1 ILE 202 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 3i4mD1 SER 203 H 0.01 0.08 0.16 -0.55 8.46 8.16 3i4mD1 SER 203 HA 0.01 0.18 0.30 -0.75 4.49 4.22 3i4mD1 SER 203 HB2 0.00 -0.05 0.20 -0.04 3.95 4.06 3i4mD1 SER 203 HB3 0.01 0.14 0.18 -0.04 3.93 4.22 3i4mD1 ASP 204 H 0.00 0.12 0.18 -0.55 8.40 8.15 3i4mD1 ASP 204 HA 0.00 0.21 0.61 -0.75 4.63 4.70 3i4mD1 ASP 204 HB2 0.00 -0.04 0.18 -0.04 2.71 2.81 3i4mD1 ASP 204 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 3i4mD1 ASP 205 H 0.00 0.12 0.09 -0.55 8.40 8.07 3i4mD1 ASP 205 HA 0.00 0.11 0.40 -0.75 4.63 4.38 3i4mD1 ASP 205 HB2 0.00 -0.05 0.14 -0.04 2.71 2.77 3i4mD1 ASP 205 HB3 0.00 0.09 0.00 -0.04 2.70 2.76 3i4mD1 GLU 206 H 0.00 0.05 -0.22 -0.55 8.60 7.88 3i4mD1 GLU 206 HA 0.01 0.09 0.32 -0.75 4.29 3.95 3i4mD1 GLU 206 HB2 0.01 -0.10 0.05 -0.04 2.09 2.00 3i4mD1 GLU 206 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 3i4mD1 GLU 206 HG2 0.00 -0.01 0.04 -0.04 2.34 2.34 3i4mD1 GLU 206 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 3i4mD1 LEU 207 H 0.01 0.32 -0.33 -0.55 8.37 7.82 3i4mD1 LEU 207 HA 0.01 0.02 0.33 -0.75 4.35 3.95 3i4mD1 LEU 207 HB2 0.01 0.04 0.06 -0.04 1.64 1.71 3i4mD1 LEU 207 HB3 0.00 0.10 0.14 -0.04 1.64 1.85 3i4mD1 LEU 207 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 3i4mD1 LEU 207 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3i4mD1 LEU 207 HD23 0.00 -0.03 -0.31 -0.04 0.89 0.50 3i4mD1 GLU 208 H 0.01 0.52 -0.40 -0.55 8.60 8.19 3i4mD1 GLU 208 HA 0.01 -0.02 0.37 -0.75 4.29 3.89 3i4mD1 GLU 208 HB2 0.00 0.11 0.13 -0.04 2.09 2.29 3i4mD1 GLU 208 HB3 0.00 0.12 0.22 -0.04 1.99 2.30 3i4mD1 GLU 208 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 3i4mD1 GLU 208 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 3i4mD1 ARG 209 H 0.01 0.70 -0.03 -0.55 8.46 8.58 3i4mD1 ARG 209 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 3i4mD1 ARG 209 HB2 0.01 0.08 0.27 -0.04 1.90 2.22 3i4mD1 ARG 209 HB3 0.01 -0.04 0.03 -0.04 1.80 1.75 3i4mD1 ARG 209 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 3i4mD1 ARG 209 HG3 0.01 0.15 -0.04 -0.04 1.67 1.74 3i4mD1 ARG 209 HD2 0.01 -0.07 -0.00 -0.04 3.22 3.11 3i4mD1 ARG 209 HD3 0.01 0.03 0.01 -0.04 3.22 3.22 3i4mD1 ILE 210 H 0.01 0.43 0.02 -0.55 8.25 8.16 3i4mD1 ILE 210 HA 0.01 -0.01 0.31 -0.75 4.18 3.74 3i4mD1 ILE 210 HB 0.01 0.10 0.05 -0.04 1.89 2.01 3i4mD1 ILE 210 HG12 0.01 -0.01 0.02 -0.04 1.49 1.46 3i4mD1 ILE 210 HG13 0.01 0.30 0.16 -0.04 1.21 1.64 3i4mD1 ILE 210 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.81 3i4mD1 ILE 210 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.68 3i4mD1 LEU 211 H 0.01 0.60 -0.34 -0.55 8.37 8.09 3i4mD1 LEU 211 HA 0.03 -0.01 0.42 -0.75 4.35 4.03 3i4mD1 LEU 211 HB2 0.01 0.18 0.21 -0.04 1.64 2.00 3i4mD1 LEU 211 HB3 0.01 0.03 0.01 -0.04 1.64 1.66 3i4mD1 LEU 211 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 3i4mD1 LEU 211 HD13 0.01 0.00 -0.33 -0.04 0.93 0.56 3i4mD1 LEU 211 HD23 0.02 0.07 -0.06 -0.04 0.89 0.87 3i4mD1 LYS 212 H 0.01 0.58 0.07 -0.55 8.42 8.53 3i4mD1 LYS 212 HA 0.01 -0.05 0.39 -0.75 4.32 3.93 3i4mD1 LYS 212 HB2 0.01 0.15 0.16 -0.04 1.87 2.15 3i4mD1 LYS 212 HB3 0.01 -0.10 0.07 -0.04 1.79 1.74 3i4mD1 LYS 212 HG2 0.01 -0.09 0.10 -0.04 1.46 1.43 3i4mD1 LYS 212 HG3 0.01 0.40 0.25 -0.04 1.46 2.07 3i4mD1 LYS 212 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 3i4mD1 LYS 212 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 3i4mD1 LYS 212 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 3i4mD1 LYS 212 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3i4mD1 GLU 213 H 0.02 0.38 -0.52 -0.55 8.60 7.94 3i4mD1 GLU 213 HA 0.03 -0.02 0.39 -0.75 4.29 3.93 3i4mD1 GLU 213 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 3i4mD1 GLU 213 HB3 0.03 0.01 -0.00 -0.04 1.99 1.98 3i4mD1 GLU 213 HG2 0.02 -0.04 -0.05 -0.04 2.34 2.23 3i4mD1 GLU 213 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 3i4mD1 LEU 214 H 0.05 0.62 0.02 -0.55 8.37 8.52 3i4mD1 LEU 214 HA 0.17 -0.03 0.57 -0.75 4.35 4.32 3i4mD1 LEU 214 HB2 0.09 0.11 0.27 -0.04 1.64 2.07 3i4mD1 LEU 214 HB3 0.25 -0.03 0.08 -0.04 1.64 1.90 3i4mD1 LEU 214 HG 0.06 0.16 0.07 -0.04 1.64 1.90 3i4mD1 LEU 214 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.99 3i4mD1 LEU 214 HD23 0.06 -0.07 -0.07 -0.04 0.89 0.78 3i4mD1 SER 215 H 0.04 0.55 0.10 -0.55 8.46 8.60 3i4mD1 SER 215 HA -0.01 0.02 0.34 -0.75 4.49 4.08 3i4mD1 SER 215 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 3i4mD1 SER 215 HB3 -0.00 -0.01 0.14 -0.04 3.93 4.01 3i4mD1 ASN 216 H 0.05 0.01 -1.60 -0.55 8.53 6.44 3i4mD1 ASN 216 HA 0.02 0.05 0.66 -0.75 4.76 4.73 3i4mD1 ASN 216 HB2 0.03 0.27 0.14 -0.04 2.88 3.28 3i4mD1 ASN 216 HB3 0.04 0.02 0.16 -0.04 2.79 2.96 3i4mD1 ASN 216 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 3i4mD1 ASN 216 HD22 0.03 0.00 -0.07 -0.04 7.74 7.66 3i4mD1 LEU 217 H 0.09 0.55 0.29 -0.55 8.37 8.75 3i4mD1 LEU 217 HA 0.09 -0.05 0.37 -0.75 4.35 4.00 3i4mD1 LEU 217 HB2 0.30 0.04 0.16 -0.04 1.64 2.09 3i4mD1 LEU 217 HB3 0.19 -0.13 0.11 -0.04 1.64 1.77 3i4mD1 LEU 217 HG 0.08 0.39 0.14 -0.04 1.64 2.21 3i4mD1 LEU 217 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 3i4mD1 LEU 217 HD23 0.05 -0.04 0.01 -0.04 0.89 0.87 3i4mD1 GLU 218 H 0.07 0.92 -0.23 -0.55 8.60 8.81 3i4mD1 GLU 218 HA -0.52 -0.05 0.30 -0.75 4.29 3.27 3i4mD1 GLU 218 HB2 -0.10 0.00 -0.04 -0.04 2.09 1.91 3i4mD1 GLU 218 HB3 -0.07 0.06 -0.04 -0.04 1.99 1.89 3i4mD1 GLU 218 HG2 -0.17 0.05 -0.09 -0.04 2.34 2.09 3i4mD1 GLU 218 HG3 -0.39 0.05 0.01 -0.04 2.34 1.97 3i4mD1 THR 219 H -0.03 -0.04 0.35 -0.55 8.28 8.01 3i4mD1 THR 219 HA 0.02 -0.07 0.41 -0.75 4.39 4.01 3i4mD1 THR 219 HB 0.01 -0.13 0.16 -0.04 4.32 4.32 3i4mD1 THR 219 HG23 -0.02 0.10 -0.14 -0.04 1.22 1.11 3i4mD1 LEU 220 H 0.01 -0.02 0.17 -0.55 8.37 7.98 3i4mD1 LEU 220 HA 0.03 0.15 0.38 -0.75 4.35 4.16 3i4mD1 LEU 220 HB2 0.01 -0.04 0.05 -0.04 1.64 1.63 3i4mD1 LEU 220 HB3 0.02 -0.04 0.19 -0.04 1.64 1.76 3i4mD1 LEU 220 HG 0.00 -0.06 0.14 -0.04 1.64 1.69 3i4mD1 LEU 220 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 3i4mD1 LEU 220 HD23 0.00 0.06 0.04 -0.04 0.89 0.96 3i4mD1 TYR 221 H 0.09 0.06 0.07 -0.55 8.29 7.96 3i4mD1 TYR 221 HA -0.05 0.15 0.47 -0.75 4.56 4.37 3i4mD1 TYR 221 HB2 -0.06 0.05 -0.10 -0.04 3.06 2.90 3i4mD1 TYR 221 HB3 -0.06 -0.04 0.07 -0.04 2.98 2.90 3i4mD1 TYR 221 HD2 -0.08 0.14 -0.06 -0.04 7.15 7.11 3i4mD1 TYR 221 HE2 -0.09 -0.04 0.03 -0.04 6.85 6.72