============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 14 0.900 -2.042 5.998 13.095 -99.200 -91.000 TRP 19 1.040 -7.956 1.361 8.855 -99.200 -91.000 TRP6 19 1.020 -9.669 2.801 8.105 -99.200 -91.000 PHE 20 1.000 -4.047 6.537 5.086 -99.200 -91.000 HIS 21 0.900 3.669 2.614 11.186 -99.200 -91.000 PHE 43 1.000 -7.475 -1.580 0.852 -99.200 -91.000 PHE 55 1.000 3.676 9.676 0.276 -99.200 -91.000 HIS 61 0.900 -3.697 -13.168 -4.821 -99.200 -91.000 HIS 67 0.900 4.606 -4.259 1.784 -99.200 -91.000 TYR 68 0.840 0.885 -2.792 -5.397 -99.200 -91.000 TYR 80 0.840 2.903 10.973 -9.918 -99.200 -91.000 PHE 81 1.000 -1.977 4.483 -5.723 -99.200 -91.000 PHE 90 1.000 -7.094 11.360 -10.479 -99.200 -91.000 PHE 99 1.000 -13.329 4.046 -8.758 -99.200 -91.000 HIS 100 0.900 -15.139 -1.311 0.498 -99.200 -91.000 HIS 113 0.900 -10.622 -1.248 -1.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mw4A9 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.60 1mw4A9 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.64 1mw4A9 SER 2 H -0.00 0.14 0.09 -0.55 8.46 8.15 1mw4A9 SER 2 HA -0.00 0.04 0.45 -0.75 4.49 4.23 1mw4A9 SER 2 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1mw4A9 SER 2 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.02 1mw4A9 PRO 3 HA -0.01 -0.00 0.35 -0.51 4.44 4.27 1mw4A9 PRO 3 HB2 -0.01 0.06 -0.08 -0.04 2.28 2.21 1mw4A9 PRO 3 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.97 1mw4A9 PRO 3 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.00 1mw4A9 PRO 3 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1mw4A9 PRO 3 HD2 -0.00 0.01 0.10 -0.04 3.68 3.75 1mw4A9 PRO 3 HD3 -0.00 0.08 0.13 -0.04 3.65 3.81 1mw4A9 ALA 4 H -0.01 0.08 0.13 -0.55 8.40 8.05 1mw4A9 ALA 4 HA -0.01 0.21 0.67 -0.75 4.34 4.46 1mw4A9 ALA 4 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 1mw4A9 SER 5 H -0.01 0.06 0.11 -0.55 8.46 8.08 1mw4A9 SER 5 HA -0.01 0.20 0.89 -0.75 4.49 4.82 1mw4A9 SER 5 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.96 1mw4A9 SER 5 HB3 -0.01 0.01 0.01 -0.04 3.93 3.91 1mw4A9 GLY 6 H -0.01 0.05 0.12 -0.55 8.43 8.05 1mw4A9 GLY 6 HA2 -0.00 0.14 0.61 -0.51 4.01 4.24 1mw4A9 GLY 6 HA3 -0.00 0.05 0.42 -0.51 4.01 3.97 1mw4A9 THR 7 H -0.01 0.48 -0.22 -0.55 8.28 7.98 1mw4A9 THR 7 HA -0.01 0.16 0.64 -0.75 4.39 4.44 1mw4A9 THR 7 HB -0.01 -0.06 -0.06 -0.04 4.32 4.16 1mw4A9 THR 7 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 1mw4A9 SER 8 H -0.00 0.19 0.05 -0.55 8.46 8.16 1mw4A9 SER 8 HA -0.00 0.14 0.99 -0.75 4.49 4.87 1mw4A9 SER 8 HB2 0.00 -0.00 0.01 -0.04 3.95 3.92 1mw4A9 SER 8 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 1mw4A9 LEU 9 H -0.01 0.15 0.18 -0.55 8.37 8.14 1mw4A9 LEU 9 HA -0.01 0.21 0.84 -0.75 4.35 4.63 1mw4A9 LEU 9 HB2 -0.02 -0.00 0.02 -0.04 1.64 1.59 1mw4A9 LEU 9 HB3 -0.02 -0.07 0.19 -0.04 1.64 1.70 1mw4A9 LEU 9 HG -0.01 -0.05 -0.45 -0.04 1.64 1.08 1mw4A9 LEU 9 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1mw4A9 LEU 9 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.87 1mw4A9 SER 10 H -0.02 0.14 0.16 -0.55 8.46 8.20 1mw4A9 SER 10 HA -0.01 0.19 0.82 -0.75 4.49 4.74 1mw4A9 SER 10 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1mw4A9 SER 10 HB3 -0.01 0.00 0.05 -0.04 3.93 3.92 1mw4A9 ALA 11 H -0.02 0.25 0.12 -0.55 8.40 8.21 1mw4A9 ALA 11 HA -0.04 0.12 0.89 -0.75 4.34 4.56 1mw4A9 ALA 11 HB3 -0.12 0.02 0.03 -0.04 1.41 1.29 1mw4A9 ALA 12 H 0.00 0.18 0.07 -0.55 8.40 8.11 1mw4A9 ALA 12 HA 0.04 0.20 0.73 -0.75 4.34 4.55 1mw4A9 ALA 12 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 1mw4A9 ILE 13 H 0.08 0.07 0.06 -0.55 8.25 7.91 1mw4A9 ILE 13 HA -0.03 0.17 0.50 -0.75 4.18 4.07 1mw4A9 ILE 13 HB -0.05 -0.00 0.09 -0.04 1.89 1.89 1mw4A9 ILE 13 HG12 -0.16 -0.04 0.00 -0.04 1.49 1.25 1mw4A9 ILE 13 HG13 -0.08 0.04 0.10 -0.04 1.21 1.22 1mw4A9 ILE 13 HG23 -0.15 -0.00 -0.07 -0.04 0.93 0.67 1mw4A9 ILE 13 HD13 -0.12 0.00 -0.01 -0.04 0.88 0.72 1mw4A9 HIS 14 H 0.28 0.00 -0.29 -0.55 8.41 7.85 1mw4A9 HIS 14 HA -0.07 -0.05 0.52 -0.75 4.63 4.28 1mw4A9 HIS 14 HB2 -0.04 0.07 0.04 -0.04 3.26 3.30 1mw4A9 HIS 14 HB3 -0.07 -0.03 -0.06 -0.04 3.20 2.99 1mw4A9 HIS 14 HD2 -0.06 0.19 -0.07 -0.04 6.97 6.98 1mw4A9 HIS 14 HE1 -0.01 -0.02 0.08 -0.04 7.75 7.76 1mw4A9 ARG 15 H -0.06 0.02 0.23 -0.55 8.46 8.09 1mw4A9 ARG 15 HA -0.01 0.27 0.85 -0.75 4.34 4.69 1mw4A9 ARG 15 HB2 -0.03 0.01 0.16 -0.04 1.90 2.00 1mw4A9 ARG 15 HB3 -0.03 0.10 -0.11 -0.04 1.80 1.72 1mw4A9 ARG 15 HG2 -0.07 0.05 0.07 -0.04 1.67 1.68 1mw4A9 ARG 15 HG3 -0.06 -0.04 -0.12 -0.04 1.67 1.41 1mw4A9 ARG 15 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 1mw4A9 ARG 15 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 1mw4A9 THR 16 H -0.05 -0.14 0.00 -0.55 8.28 7.54 1mw4A9 THR 16 HA -0.05 0.28 0.80 -0.75 4.39 4.66 1mw4A9 THR 16 HB -0.09 0.10 0.09 -0.04 4.32 4.38 1mw4A9 THR 16 HG23 -0.06 0.02 -0.22 -0.04 1.22 0.91 1mw4A9 GLN 17 H -0.22 0.08 0.14 -0.55 8.47 7.92 1mw4A9 GLN 17 HA -0.19 0.20 0.63 -0.75 4.36 4.24 1mw4A9 GLN 17 HB2 -0.30 0.02 0.19 -0.04 2.15 2.02 1mw4A9 GLN 17 HB3 -0.12 0.12 -0.04 -0.04 2.02 1.95 1mw4A9 GLN 17 HG2 -0.08 0.05 -0.03 -0.04 2.40 2.30 1mw4A9 GLN 17 HG3 -0.15 -0.08 -0.12 -0.04 2.39 2.00 1mw4A9 GLN 17 HE21 -0.30 -0.01 -0.11 -0.04 6.97 6.51 1mw4A9 GLN 17 HE22 -0.19 -0.03 -0.03 -0.04 7.69 7.40 1mw4A9 LEU 18 H -0.23 -0.10 0.12 -0.55 8.37 7.61 1mw4A9 LEU 18 HA -0.49 0.08 0.42 -0.75 4.35 3.61 1mw4A9 LEU 18 HB2 -0.35 0.04 0.06 -0.04 1.64 1.34 1mw4A9 LEU 18 HB3 -0.19 0.01 0.13 -0.04 1.64 1.55 1mw4A9 LEU 18 HG -0.21 -0.24 0.18 -0.04 1.64 1.34 1mw4A9 LEU 18 HD13 -0.34 0.04 0.01 -0.04 0.93 0.61 1mw4A9 LEU 18 HD23 -0.24 0.03 0.06 -0.04 0.89 0.70 1mw4A9 TRP 19 H 0.48 0.13 0.16 -0.55 7.97 8.19 1mw4A9 TRP 19 HA 0.19 0.23 0.86 -0.75 4.62 5.15 1mw4A9 TRP 19 HB2 0.00 -0.00 0.16 -0.04 3.23 3.35 1mw4A9 TRP 19 HB3 0.01 -0.04 0.24 -0.04 3.23 3.40 1mw4A9 TRP 19 HD1 0.08 -0.07 0.04 -0.04 7.22 7.23 1mw4A9 TRP 19 HE1 0.09 -0.06 0.05 -0.04 10.20 10.24 1mw4A9 TRP 19 HE3 0.24 -0.07 0.05 -0.04 7.59 7.78 1mw4A9 TRP 19 HZ2 0.10 -0.02 0.03 -0.04 7.44 7.50 1mw4A9 TRP 19 HZ3 0.14 -0.03 -0.00 -0.04 7.13 7.19 1mw4A9 TRP 19 HH2 0.10 -0.01 -0.01 -0.04 7.19 7.23 1mw4A9 PHE 20 H 0.47 0.04 -0.18 -0.55 8.34 8.12 1mw4A9 PHE 20 HA 0.14 0.54 1.04 -0.75 4.62 5.58 1mw4A9 PHE 20 HB2 -0.07 -0.11 0.08 -0.04 3.15 3.01 1mw4A9 PHE 20 HB3 0.01 0.09 0.04 -0.04 3.06 3.16 1mw4A9 PHE 20 HD2 0.10 -0.17 -0.03 -0.04 7.28 7.13 1mw4A9 PHE 20 HE2 0.18 -0.01 -0.01 -0.04 7.38 7.51 1mw4A9 PHE 20 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.32 1mw4A9 HIS 21 H 0.19 0.43 0.30 -0.55 8.41 8.79 1mw4A9 HIS 21 HA 0.18 0.12 0.72 -0.75 4.63 4.89 1mw4A9 HIS 21 HB2 0.12 0.04 -0.31 -0.04 3.26 3.07 1mw4A9 HIS 21 HB3 0.06 0.01 -0.08 -0.04 3.20 3.15 1mw4A9 HIS 21 HD2 -0.03 0.03 -0.06 -0.04 6.97 6.87 1mw4A9 HIS 21 HE1 -0.00 0.11 -0.16 -0.04 7.75 7.65 1mw4A9 GLY 22 H -0.49 0.12 -0.02 -0.55 8.43 7.50 1mw4A9 GLY 22 HA2 -0.02 0.19 0.56 -0.51 4.01 4.22 1mw4A9 GLY 22 HA3 -0.06 -0.00 0.26 -0.51 4.01 3.70 1mw4A9 ARG 23 H 0.01 0.11 0.05 -0.55 8.46 8.07 1mw4A9 ARG 23 HA 0.00 0.03 0.56 -0.75 4.34 4.17 1mw4A9 ARG 23 HB2 0.00 0.06 0.07 -0.04 1.90 1.99 1mw4A9 ARG 23 HB3 -0.01 -0.25 0.22 -0.04 1.80 1.72 1mw4A9 ARG 23 HG2 0.02 -0.03 0.16 -0.04 1.67 1.78 1mw4A9 ARG 23 HG3 0.07 0.04 0.19 -0.04 1.67 1.93 1mw4A9 ARG 23 HD2 -0.00 0.14 0.13 -0.04 3.22 3.44 1mw4A9 ARG 23 HD3 0.01 -0.06 0.16 -0.04 3.22 3.29 1mw4A9 ILE 24 H -0.01 0.39 0.31 -0.55 8.25 8.39 1mw4A9 ILE 24 HA -0.05 0.14 0.90 -0.75 4.18 4.41 1mw4A9 ILE 24 HB -0.04 0.05 0.10 -0.04 1.89 1.95 1mw4A9 ILE 24 HG12 -0.42 0.03 -0.13 -0.04 1.49 0.93 1mw4A9 ILE 24 HG13 0.05 0.10 -0.48 -0.04 1.21 0.84 1mw4A9 ILE 24 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.59 1mw4A9 ILE 24 HD13 -0.32 -0.02 -0.12 -0.04 0.88 0.38 1mw4A9 SER 25 H -0.04 0.24 0.00 -0.55 8.46 8.11 1mw4A9 SER 25 HA -0.06 0.02 0.33 -0.75 4.49 4.02 1mw4A9 SER 25 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 1mw4A9 SER 25 HB3 -0.03 -0.11 0.09 -0.04 3.93 3.84 1mw4A9 ARG 26 H -0.17 0.14 0.25 -0.55 8.46 8.13 1mw4A9 ARG 26 HA -0.72 0.12 0.38 -0.75 4.34 3.36 1mw4A9 ARG 26 HB2 -0.27 0.04 -0.00 -0.04 1.90 1.62 1mw4A9 ARG 26 HB3 -0.65 0.06 0.10 -0.04 1.80 1.27 1mw4A9 ARG 26 HG2 -0.13 0.05 0.05 -0.04 1.67 1.60 1mw4A9 ARG 26 HG3 -0.11 -0.24 0.17 -0.04 1.67 1.45 1mw4A9 ARG 26 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1mw4A9 ARG 26 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 1mw4A9 GLU 27 H -0.04 0.06 -0.16 -0.55 8.60 7.92 1mw4A9 GLU 27 HA 0.05 0.14 0.41 -0.75 4.29 4.13 1mw4A9 GLU 27 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.03 1mw4A9 GLU 27 HB3 0.01 0.09 0.00 -0.04 1.99 2.05 1mw4A9 GLU 27 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1mw4A9 GLU 27 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1mw4A9 GLU 28 H -0.00 0.01 -0.24 -0.55 8.60 7.81 1mw4A9 GLU 28 HA 0.02 0.14 0.53 -0.75 4.29 4.23 1mw4A9 GLU 28 HB2 -0.01 0.00 0.04 -0.04 2.09 2.09 1mw4A9 GLU 28 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1mw4A9 GLU 28 HG2 -0.00 -0.11 -0.00 -0.04 2.34 2.19 1mw4A9 GLU 28 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1mw4A9 SER 29 H 0.04 0.48 -0.32 -0.55 8.46 8.10 1mw4A9 SER 29 HA 0.04 -0.00 0.40 -0.75 4.49 4.18 1mw4A9 SER 29 HB2 0.02 0.03 -0.27 -0.04 3.95 3.69 1mw4A9 SER 29 HB3 0.27 0.09 0.07 -0.04 3.93 4.32 1mw4A9 GLN 30 H 0.18 0.50 -0.11 -0.55 8.47 8.48 1mw4A9 GLN 30 HA 0.03 0.03 0.22 -0.75 4.36 3.88 1mw4A9 GLN 30 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 1mw4A9 GLN 30 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 1mw4A9 GLN 30 HG2 0.10 0.13 0.14 -0.04 2.40 2.73 1mw4A9 GLN 30 HG3 0.04 -0.01 -0.06 -0.04 2.39 2.32 1mw4A9 GLN 30 HE21 0.03 -0.08 0.05 -0.04 6.97 6.93 1mw4A9 GLN 30 HE22 0.04 0.13 0.12 -0.04 7.69 7.93 1mw4A9 ARG 31 H 0.04 0.10 -0.91 -0.55 8.46 7.14 1mw4A9 ARG 31 HA 0.01 0.11 0.44 -0.75 4.34 4.15 1mw4A9 ARG 31 HB2 0.02 -0.02 0.06 -0.04 1.90 1.91 1mw4A9 ARG 31 HB3 0.02 0.20 0.12 -0.04 1.80 2.10 1mw4A9 ARG 31 HG2 0.01 0.02 -0.23 -0.04 1.67 1.43 1mw4A9 ARG 31 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1mw4A9 ARG 31 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1mw4A9 ARG 31 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 1mw4A9 LEU 32 H 0.02 0.32 -0.01 -0.55 8.37 8.15 1mw4A9 LEU 32 HA 0.01 0.08 0.47 -0.75 4.35 4.16 1mw4A9 LEU 32 HB2 0.02 -0.00 0.20 -0.04 1.64 1.81 1mw4A9 LEU 32 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 1mw4A9 LEU 32 HG 0.01 0.08 0.11 -0.04 1.64 1.79 1mw4A9 LEU 32 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1mw4A9 LEU 32 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1mw4A9 ILE 33 H 0.03 0.63 0.05 -0.55 8.25 8.41 1mw4A9 ILE 33 HA 0.02 0.07 0.46 -0.75 4.18 3.97 1mw4A9 ILE 33 HB 0.03 0.06 -0.08 -0.04 1.89 1.86 1mw4A9 ILE 33 HG12 0.05 -0.04 -0.10 -0.04 1.49 1.36 1mw4A9 ILE 33 HG13 0.04 -0.02 -0.09 -0.04 1.21 1.10 1mw4A9 ILE 33 HG23 0.03 -0.00 -0.00 -0.04 0.93 0.91 1mw4A9 ILE 33 HD13 0.04 0.02 -0.04 -0.04 0.88 0.86 1mw4A9 GLY 34 H 0.01 0.12 -1.19 -0.55 8.43 6.83 1mw4A9 GLY 34 HA2 -0.00 0.12 0.65 -0.51 4.01 4.27 1mw4A9 GLY 34 HA3 0.00 0.21 0.37 -0.51 4.01 4.08 1mw4A9 GLN 35 H 0.01 0.15 -0.57 -0.55 8.47 7.51 1mw4A9 GLN 35 HA -0.00 0.14 0.71 -0.75 4.36 4.46 1mw4A9 GLN 35 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 1mw4A9 GLN 35 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 1mw4A9 GLN 35 HG2 0.01 0.20 0.15 -0.04 2.40 2.72 1mw4A9 GLN 35 HG3 0.01 -0.09 -0.22 -0.04 2.39 2.05 1mw4A9 GLN 35 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 1mw4A9 GLN 35 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1mw4A9 GLN 36 H 0.00 0.16 -0.24 -0.55 8.47 7.85 1mw4A9 GLN 36 HA 0.00 0.04 0.62 -0.75 4.36 4.26 1mw4A9 GLN 36 HB2 0.01 0.22 0.19 -0.04 2.15 2.52 1mw4A9 GLN 36 HB3 -0.00 -0.13 0.03 -0.04 2.02 1.88 1mw4A9 GLN 36 HG2 0.01 -0.10 0.08 -0.04 2.40 2.34 1mw4A9 GLN 36 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 1mw4A9 GLN 36 HE21 0.03 -0.03 0.02 -0.04 6.97 6.94 1mw4A9 GLN 36 HE22 0.02 -0.05 0.09 -0.04 7.69 7.71 1mw4A9 GLY 37 H -0.01 0.13 0.13 -0.55 8.43 8.13 1mw4A9 GLY 37 HA2 -0.03 0.27 0.67 -0.51 4.01 4.41 1mw4A9 GLY 37 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.79 1mw4A9 LEU 38 H -0.01 0.03 -0.50 -0.55 8.37 7.34 1mw4A9 LEU 38 HA -0.02 0.08 0.51 -0.75 4.35 4.18 1mw4A9 LEU 38 HB2 -0.02 0.09 0.04 -0.04 1.64 1.71 1mw4A9 LEU 38 HB3 -0.02 -0.13 0.16 -0.04 1.64 1.60 1mw4A9 LEU 38 HG -0.01 0.01 -0.01 -0.04 1.64 1.59 1mw4A9 LEU 38 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1mw4A9 LEU 38 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1mw4A9 VAL 39 H -0.02 0.04 0.12 -0.55 8.24 7.83 1mw4A9 VAL 39 HA 0.01 0.10 0.55 -0.75 4.13 4.04 1mw4A9 VAL 39 HB -0.00 -0.12 0.13 -0.04 2.12 2.09 1mw4A9 VAL 39 HG13 -0.01 0.02 0.04 -0.04 0.97 0.98 1mw4A9 VAL 39 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.79 1mw4A9 ASP 40 H 0.06 0.04 0.13 -0.55 8.40 8.07 1mw4A9 ASP 40 HA 0.05 0.14 0.18 -0.75 4.63 4.24 1mw4A9 ASP 40 HB2 -0.02 -0.05 -0.08 -0.04 2.71 2.51 1mw4A9 ASP 40 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 1mw4A9 GLY 41 H -0.06 1.23 0.08 -0.55 8.43 9.14 1mw4A9 GLY 41 HA2 -0.26 0.42 0.98 -0.51 4.01 4.65 1mw4A9 GLY 41 HA3 -0.17 -0.09 0.18 -0.51 4.01 3.42 1mw4A9 LEU 42 H -0.07 0.37 0.23 -0.55 8.37 8.35 1mw4A9 LEU 42 HA -0.07 0.43 1.07 -0.75 4.35 5.02 1mw4A9 LEU 42 HB2 -0.01 0.10 0.29 -0.04 1.64 1.97 1mw4A9 LEU 42 HB3 0.01 -0.09 0.19 -0.04 1.64 1.71 1mw4A9 LEU 42 HG -0.01 -0.08 0.04 -0.04 1.64 1.55 1mw4A9 LEU 42 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.80 1mw4A9 LEU 42 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 1mw4A9 PHE 43 H 0.11 0.28 0.03 -0.55 8.34 8.21 1mw4A9 PHE 43 HA -0.05 0.35 1.01 -0.75 4.62 5.17 1mw4A9 PHE 43 HB2 -0.11 0.03 -0.02 -0.04 3.15 3.01 1mw4A9 PHE 43 HB3 -0.10 -0.12 -0.24 -0.04 3.06 2.56 1mw4A9 PHE 43 HD2 -0.24 -0.03 -0.13 -0.04 7.28 6.84 1mw4A9 PHE 43 HE2 -0.78 0.10 -0.15 -0.04 7.38 6.51 1mw4A9 PHE 43 HZ -1.03 0.03 -0.12 -0.04 7.32 6.16 1mw4A9 LEU 44 H 0.01 0.54 0.38 -0.55 8.37 8.76 1mw4A9 LEU 44 HA -0.16 0.17 0.80 -0.75 4.35 4.41 1mw4A9 LEU 44 HB2 0.04 0.04 -0.18 -0.04 1.64 1.50 1mw4A9 LEU 44 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1mw4A9 LEU 44 HG 0.01 -0.02 -0.13 -0.04 1.64 1.47 1mw4A9 LEU 44 HD13 0.14 -0.01 0.10 -0.04 0.93 1.12 1mw4A9 LEU 44 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.78 1mw4A9 VAL 45 H -0.21 0.36 0.19 -0.55 8.24 8.03 1mw4A9 VAL 45 HA -0.24 0.31 1.18 -0.75 4.13 4.62 1mw4A9 VAL 45 HB -1.33 -0.01 0.17 -0.04 2.12 0.90 1mw4A9 VAL 45 HG13 -0.54 -0.00 0.02 -0.04 0.97 0.41 1mw4A9 VAL 45 HG23 -0.58 -0.00 -0.10 -0.04 0.95 0.23 1mw4A9 ARG 46 H -0.02 0.12 -0.10 -0.55 8.46 7.91 1mw4A9 ARG 46 HA 0.07 -0.02 0.93 -0.75 4.34 4.56 1mw4A9 ARG 46 HB2 0.06 0.10 0.03 -0.04 1.90 2.05 1mw4A9 ARG 46 HB3 0.05 -0.06 -0.04 -0.04 1.80 1.71 1mw4A9 ARG 46 HG2 0.09 -0.03 -0.09 -0.04 1.67 1.60 1mw4A9 ARG 46 HG3 0.05 -0.02 -0.34 -0.04 1.67 1.31 1mw4A9 ARG 46 HD2 0.01 -0.00 -0.08 -0.04 3.22 3.10 1mw4A9 ARG 46 HD3 0.14 -0.01 -0.11 -0.04 3.22 3.20 1mw4A9 GLU 47 H 0.05 0.46 0.17 -0.55 8.60 8.73 1mw4A9 GLU 47 HA -0.02 -0.00 0.72 -0.75 4.29 4.23 1mw4A9 GLU 47 HB2 -0.22 0.34 -0.11 -0.04 2.09 2.06 1mw4A9 GLU 47 HB3 -0.11 -0.03 -0.08 -0.04 1.99 1.72 1mw4A9 GLU 47 HG2 -0.08 0.22 0.15 -0.04 2.34 2.59 1mw4A9 GLU 47 HG3 -0.19 -0.08 -0.09 -0.04 2.34 1.94 1mw4A9 SER 48 H -0.13 0.50 0.10 -0.55 8.46 8.39 1mw4A9 SER 48 HA -0.04 0.08 0.76 -0.75 4.49 4.54 1mw4A9 SER 48 HB2 -0.04 -0.11 0.10 -0.04 3.95 3.85 1mw4A9 SER 48 HB3 -0.05 0.09 -0.08 -0.04 3.93 3.85 1mw4A9 GLN 49 H -0.03 0.14 0.16 -0.55 8.47 8.19 1mw4A9 GLN 49 HA -0.08 0.31 0.78 -0.75 4.36 4.62 1mw4A9 GLN 49 HB2 -0.04 0.11 0.17 -0.04 2.15 2.34 1mw4A9 GLN 49 HB3 -0.05 -0.16 0.09 -0.04 2.02 1.86 1mw4A9 GLN 49 HG2 -0.02 -0.02 0.10 -0.04 2.40 2.42 1mw4A9 GLN 49 HG3 -0.02 -0.13 0.12 -0.04 2.39 2.33 1mw4A9 GLN 49 HE21 -0.01 -0.00 -0.11 -0.04 6.97 6.80 1mw4A9 GLN 49 HE22 -0.02 -0.16 -0.16 -0.04 7.69 7.31 1mw4A9 ARG 50 H -0.04 -0.18 -0.43 -0.55 8.46 7.26 1mw4A9 ARG 50 HA -0.02 0.30 0.84 -0.75 4.34 4.71 1mw4A9 ARG 50 HB2 -0.02 0.04 -0.08 -0.04 1.90 1.80 1mw4A9 ARG 50 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.67 1mw4A9 ARG 50 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.58 1mw4A9 ARG 50 HG3 -0.01 0.07 -0.16 -0.04 1.67 1.52 1mw4A9 ARG 50 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1mw4A9 ARG 50 HD3 -0.01 0.07 0.08 -0.04 3.22 3.32 1mw4A9 ASN 51 H -0.03 -0.15 -0.07 -0.55 8.53 7.74 1mw4A9 ASN 51 HA -0.00 0.23 0.60 -0.75 4.76 4.83 1mw4A9 ASN 51 HB2 -0.00 -0.05 0.01 -0.04 2.88 2.79 1mw4A9 ASN 51 HB3 0.01 0.07 -0.14 -0.04 2.79 2.69 1mw4A9 ASN 51 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1mw4A9 ASN 51 HD22 -0.00 0.06 -0.05 -0.04 7.74 7.71 1mw4A9 PRO 52 HA 0.03 0.08 0.27 -0.51 4.44 4.31 1mw4A9 PRO 52 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1mw4A9 PRO 52 HB3 0.01 0.04 0.07 -0.04 2.02 2.11 1mw4A9 PRO 52 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1mw4A9 PRO 52 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1mw4A9 PRO 52 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 1mw4A9 PRO 52 HD3 -0.00 0.48 0.31 -0.04 3.65 4.40 1mw4A9 GLN 53 H 0.04 0.04 -0.63 -0.55 8.47 7.38 1mw4A9 GLN 53 HA 0.15 0.14 0.69 -0.75 4.36 4.59 1mw4A9 GLN 53 HB2 0.02 -0.03 0.12 -0.04 2.15 2.22 1mw4A9 GLN 53 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 1mw4A9 GLN 53 HG2 -0.05 0.07 -0.12 -0.04 2.40 2.26 1mw4A9 GLN 53 HG3 -0.00 -0.09 -0.12 -0.04 2.39 2.14 1mw4A9 GLN 53 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.88 1mw4A9 GLN 53 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 1mw4A9 GLY 54 H 0.14 0.43 -0.41 -0.55 8.43 8.05 1mw4A9 GLY 54 HA2 0.06 0.23 0.98 -0.51 4.01 4.76 1mw4A9 GLY 54 HA3 -0.05 -0.06 0.46 -0.51 4.01 3.85 1mw4A9 PHE 55 H 0.22 0.62 0.00 -0.55 8.34 8.63 1mw4A9 PHE 55 HA -0.00 0.10 0.75 -0.75 4.62 4.71 1mw4A9 PHE 55 HB2 -0.09 -0.05 -0.00 -0.04 3.15 2.96 1mw4A9 PHE 55 HB3 -0.04 0.02 0.01 -0.04 3.06 3.01 1mw4A9 PHE 55 HD2 -0.00 -0.08 -0.39 -0.04 7.28 6.77 1mw4A9 PHE 55 HE2 -0.01 0.07 -0.02 -0.04 7.38 7.38 1mw4A9 PHE 55 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1mw4A9 VAL 56 H 0.03 0.26 0.27 -0.55 8.24 8.25 1mw4A9 VAL 56 HA 0.11 0.41 0.45 -0.75 4.13 4.35 1mw4A9 VAL 56 HB 0.13 -0.22 -0.21 -0.04 2.12 1.79 1mw4A9 VAL 56 HG13 0.01 -0.07 -0.20 -0.04 0.97 0.66 1mw4A9 VAL 56 HG23 0.19 -0.02 -0.40 -0.04 0.95 0.67 1mw4A9 LEU 57 H 0.20 0.08 0.19 -0.55 8.37 8.29 1mw4A9 LEU 57 HA -0.05 0.33 1.17 -0.75 4.35 5.04 1mw4A9 LEU 57 HB2 0.13 -0.00 -0.02 -0.04 1.64 1.71 1mw4A9 LEU 57 HB3 0.06 -0.02 0.13 -0.04 1.64 1.77 1mw4A9 LEU 57 HG -0.29 -0.05 -0.08 -0.04 1.64 1.18 1mw4A9 LEU 57 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1mw4A9 LEU 57 HD23 -0.21 0.03 -0.21 -0.04 0.89 0.47 1mw4A9 SER 58 H 0.01 0.95 0.43 -0.55 8.46 9.30 1mw4A9 SER 58 HA 0.10 0.28 1.12 -0.75 4.49 5.24 1mw4A9 SER 58 HB2 0.07 -0.12 0.14 -0.04 3.95 4.01 1mw4A9 SER 58 HB3 -0.01 0.14 0.08 -0.04 3.93 4.10 1mw4A9 LEU 59 H 0.08 0.31 0.25 -0.55 8.37 8.46 1mw4A9 LEU 59 HA 0.11 0.20 0.67 -0.75 4.35 4.58 1mw4A9 LEU 59 HB2 0.15 -0.14 0.02 -0.04 1.64 1.63 1mw4A9 LEU 59 HB3 0.08 -0.04 -0.13 -0.04 1.64 1.51 1mw4A9 LEU 59 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 1mw4A9 LEU 59 HD13 0.01 0.00 -0.42 -0.04 0.93 0.48 1mw4A9 LEU 59 HD23 0.01 0.05 -0.49 -0.04 0.89 0.42 1mw4A9 CYS 60 H 0.04 0.08 -0.13 -0.55 8.50 7.94 1mw4A9 CYS 60 HA 0.03 0.14 0.93 -0.75 4.58 4.93 1mw4A9 CYS 60 HB2 0.03 0.04 0.02 -0.04 2.97 3.02 1mw4A9 CYS 60 HB3 0.01 -0.24 0.39 -0.04 2.97 3.09 1mw4A9 HIS 61 H 0.12 0.43 0.20 -0.55 8.41 8.61 1mw4A9 HIS 61 HA -0.02 0.07 0.58 -0.75 4.63 4.50 1mw4A9 HIS 61 HB2 0.00 0.03 0.03 -0.04 3.26 3.28 1mw4A9 HIS 61 HB3 0.01 0.12 0.08 -0.04 3.20 3.37 1mw4A9 HIS 61 HD2 0.01 0.03 -0.07 -0.04 6.97 6.90 1mw4A9 HIS 61 HE1 -0.00 0.06 -0.03 -0.04 7.75 7.73 1mw4A9 LEU 62 H -0.02 0.00 0.12 -0.55 8.37 7.93 1mw4A9 LEU 62 HA -0.18 0.38 0.63 -0.75 4.35 4.42 1mw4A9 LEU 62 HB2 -0.09 0.04 0.17 -0.04 1.64 1.71 1mw4A9 LEU 62 HB3 -0.06 0.22 -0.05 -0.04 1.64 1.71 1mw4A9 LEU 62 HG -0.01 0.02 0.07 -0.04 1.64 1.68 1mw4A9 LEU 62 HD13 0.15 -0.03 0.15 -0.04 0.93 1.16 1mw4A9 LEU 62 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1mw4A9 GLN 63 H -0.65 0.11 -0.85 -0.55 8.47 6.54 1mw4A9 GLN 63 HA -0.19 0.19 0.63 -0.75 4.36 4.24 1mw4A9 GLN 63 HB2 -0.16 -0.10 -0.08 -0.04 2.15 1.78 1mw4A9 GLN 63 HB3 -0.04 0.01 0.03 -0.04 2.02 1.98 1mw4A9 GLN 63 HG2 -0.38 -0.15 -0.65 -0.04 2.40 1.18 1mw4A9 GLN 63 HG3 0.11 -0.06 -0.08 -0.04 2.39 2.32 1mw4A9 GLN 63 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.94 1mw4A9 GLN 63 HE22 -0.00 -0.11 0.00 -0.04 7.69 7.53 1mw4A9 LYS 64 H -0.24 -0.07 -0.01 -0.55 8.42 7.55 1mw4A9 LYS 64 HA -0.02 0.26 0.65 -0.75 4.32 4.46 1mw4A9 LYS 64 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 1mw4A9 LYS 64 HB3 0.04 0.15 -0.09 -0.04 1.79 1.84 1mw4A9 LYS 64 HG2 0.26 -0.06 -0.22 -0.04 1.46 1.40 1mw4A9 LYS 64 HG3 0.24 -0.06 -0.21 -0.04 1.46 1.39 1mw4A9 LYS 64 HD2 0.07 0.02 -0.12 -0.04 1.69 1.61 1mw4A9 LYS 64 HD3 0.07 0.05 -0.08 -0.04 1.68 1.68 1mw4A9 LYS 64 HE2 0.11 0.00 -0.07 -0.04 2.99 2.99 1mw4A9 LYS 64 HE3 0.09 -0.06 -0.08 -0.04 2.99 2.90 1mw4A9 VAL 65 H 0.01 0.25 0.17 -0.55 8.24 8.11 1mw4A9 VAL 65 HA 0.02 0.09 0.77 -0.75 4.13 4.25 1mw4A9 VAL 65 HB -0.04 0.10 0.09 -0.04 2.12 2.23 1mw4A9 VAL 65 HG13 -0.00 0.02 -0.24 -0.04 0.97 0.70 1mw4A9 VAL 65 HG23 -0.01 0.01 0.08 -0.04 0.95 0.98 1mw4A9 LYS 66 H -0.03 0.22 0.21 -0.55 8.42 8.26 1mw4A9 LYS 66 HA -0.24 0.21 0.85 -0.75 4.32 4.38 1mw4A9 LYS 66 HB2 -0.15 -0.01 0.22 -0.04 1.87 1.89 1mw4A9 LYS 66 HB3 -0.05 0.07 0.02 -0.04 1.79 1.79 1mw4A9 LYS 66 HG2 0.19 -0.03 -0.02 -0.04 1.46 1.56 1mw4A9 LYS 66 HG3 0.07 0.02 -0.03 -0.04 1.46 1.48 1mw4A9 LYS 66 HD2 0.05 0.05 -0.18 -0.04 1.69 1.57 1mw4A9 LYS 66 HD3 0.05 -0.18 -0.53 -0.04 1.68 0.98 1mw4A9 LYS 66 HE2 0.12 -0.03 -0.08 -0.04 2.99 2.97 1mw4A9 LYS 66 HE3 0.14 -0.01 -0.19 -0.04 2.99 2.89 1mw4A9 HIS 67 H -0.09 0.21 0.24 -0.55 8.41 8.22 1mw4A9 HIS 67 HA 0.19 0.29 0.84 -0.75 4.63 5.19 1mw4A9 HIS 67 HB2 -0.00 -0.03 -0.00 -0.04 3.26 3.19 1mw4A9 HIS 67 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.15 1mw4A9 HIS 67 HD2 -0.00 -0.00 -0.06 -0.04 6.97 6.86 1mw4A9 HIS 67 HE1 0.02 -0.02 -0.14 -0.04 7.75 7.57 1mw4A9 TYR 68 H 0.35 0.10 0.09 -0.55 8.29 8.28 1mw4A9 TYR 68 HA 0.09 0.16 0.87 -0.75 4.56 4.92 1mw4A9 TYR 68 HB2 0.16 0.00 0.31 -0.04 3.06 3.50 1mw4A9 TYR 68 HB3 0.15 -0.00 0.20 -0.04 2.98 3.29 1mw4A9 TYR 68 HD2 0.11 0.10 -0.11 -0.04 7.15 7.21 1mw4A9 TYR 68 HE2 0.04 -0.11 -0.08 -0.04 6.85 6.67 1mw4A9 LEU 69 H 0.09 0.16 0.00 -0.55 8.37 8.07 1mw4A9 LEU 69 HA 0.07 1.49 1.06 -0.75 4.35 6.22 1mw4A9 LEU 69 HB2 0.07 -0.29 -0.15 -0.04 1.64 1.22 1mw4A9 LEU 69 HB3 0.06 0.01 -0.38 -0.04 1.64 1.29 1mw4A9 LEU 69 HG 0.02 -0.02 -0.07 -0.04 1.64 1.54 1mw4A9 LEU 69 HD13 0.03 0.08 -0.07 -0.04 0.93 0.93 1mw4A9 LEU 69 HD23 -0.02 -0.04 -0.11 -0.04 0.89 0.68 1mw4A9 ILE 70 H 0.05 0.15 -0.20 -0.55 8.25 7.70 1mw4A9 ILE 70 HA 0.04 0.41 1.02 -0.75 4.18 4.90 1mw4A9 ILE 70 HB 0.06 0.02 0.16 -0.04 1.89 2.08 1mw4A9 ILE 70 HG12 0.03 0.06 -0.09 -0.04 1.49 1.44 1mw4A9 ILE 70 HG13 0.04 -0.17 -0.04 -0.04 1.21 1.00 1mw4A9 ILE 70 HG23 0.03 0.00 0.14 -0.04 0.93 1.07 1mw4A9 ILE 70 HD13 0.02 0.00 0.01 -0.04 0.88 0.88 1mw4A9 LEU 71 H -0.03 0.09 -0.56 -0.55 8.37 7.32 1mw4A9 LEU 71 HA -0.00 0.23 1.02 -0.75 4.35 4.85 1mw4A9 LEU 71 HB2 -0.41 -0.13 0.11 -0.04 1.64 1.18 1mw4A9 LEU 71 HB3 -0.53 -0.18 -0.61 -0.04 1.64 0.28 1mw4A9 LEU 71 HG -0.20 0.22 0.08 -0.04 1.64 1.69 1mw4A9 LEU 71 HD13 -1.53 -0.02 -0.12 -0.04 0.93 -0.79 1mw4A9 LEU 71 HD23 -0.24 0.01 -0.25 -0.04 0.89 0.37 1mw4A9 PRO 72 HA -0.52 0.03 0.37 -0.51 4.44 3.81 1mw4A9 PRO 72 HB2 -0.20 0.06 -0.07 -0.04 2.28 2.03 1mw4A9 PRO 72 HB3 -0.06 -0.01 0.06 -0.04 2.02 1.96 1mw4A9 PRO 72 HG2 -0.42 0.01 0.07 -0.04 2.03 1.65 1mw4A9 PRO 72 HG3 -0.15 0.01 0.01 -0.04 2.03 1.86 1mw4A9 PRO 72 HD2 -0.11 0.33 0.01 -0.04 3.68 3.87 1mw4A9 PRO 72 HD3 -0.05 0.05 -0.42 -0.04 3.65 3.18 1mw4A9 SER 73 H -0.70 0.10 0.19 -0.55 8.46 7.50 1mw4A9 SER 73 HA -0.10 0.25 0.29 -0.75 4.49 4.17 1mw4A9 SER 73 HB2 -0.09 0.02 0.04 -0.04 3.95 3.88 1mw4A9 SER 73 HB3 -0.25 -0.06 0.10 -0.04 3.93 3.69 1mw4A9 GLU 74 H 0.04 0.38 0.35 -0.55 8.60 8.83 1mw4A9 GLU 74 HA -0.10 0.13 0.83 -0.75 4.29 4.39 1mw4A9 GLU 74 HB2 -0.72 0.25 0.14 -0.04 2.09 1.71 1mw4A9 GLU 74 HB3 0.09 -0.22 0.07 -0.04 1.99 1.89 1mw4A9 GLU 74 HG2 -0.20 0.03 0.04 -0.04 2.34 2.17 1mw4A9 GLU 74 HG3 -0.05 -0.26 0.16 -0.04 2.34 2.15 1mw4A9 GLU 75 H -0.00 0.17 0.18 -0.55 8.60 8.40 1mw4A9 GLU 75 HA 0.04 0.22 0.71 -0.75 4.29 4.50 1mw4A9 GLU 75 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 1mw4A9 GLU 75 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 1mw4A9 GLU 75 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1mw4A9 GLU 75 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 1mw4A9 GLU 76 H 0.13 0.04 -0.28 -0.55 8.60 7.94 1mw4A9 GLU 76 HA 0.08 0.21 0.84 -0.75 4.29 4.66 1mw4A9 GLU 76 HB2 0.08 -0.02 -0.02 -0.04 2.09 2.08 1mw4A9 GLU 76 HB3 0.20 0.01 0.00 -0.04 1.99 2.16 1mw4A9 GLU 76 HG2 0.09 0.02 0.09 -0.04 2.34 2.51 1mw4A9 GLU 76 HG3 0.06 0.01 0.11 -0.04 2.34 2.48 1mw4A9 GLY 77 H 0.20 0.18 -0.28 -0.55 8.43 7.99 1mw4A9 GLY 77 HA2 0.11 0.01 0.32 -0.51 4.01 3.93 1mw4A9 GLY 77 HA3 -0.04 0.14 0.26 -0.51 4.01 3.86 1mw4A9 ARG 78 H 0.14 0.12 0.00 -0.55 8.46 8.17 1mw4A9 ARG 78 HA 0.04 0.16 0.45 -0.75 4.34 4.24 1mw4A9 ARG 78 HB2 -0.10 -0.08 -0.18 -0.04 1.90 1.50 1mw4A9 ARG 78 HB3 -0.11 -0.04 0.04 -0.04 1.80 1.66 1mw4A9 ARG 78 HG2 0.05 0.04 0.06 -0.04 1.67 1.78 1mw4A9 ARG 78 HG3 -0.49 -0.11 0.10 -0.04 1.67 1.13 1mw4A9 ARG 78 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 1mw4A9 ARG 78 HD3 -0.08 -0.03 0.01 -0.04 3.22 3.08 1mw4A9 LEU 79 H 0.02 0.05 -0.32 -0.55 8.37 7.58 1mw4A9 LEU 79 HA -0.05 0.17 0.40 -0.75 4.35 4.12 1mw4A9 LEU 79 HB2 0.30 0.26 0.11 -0.04 1.64 2.27 1mw4A9 LEU 79 HB3 -0.30 0.04 -0.06 -0.04 1.64 1.28 1mw4A9 LEU 79 HG 0.08 -0.05 0.01 -0.04 1.64 1.63 1mw4A9 LEU 79 HD13 -0.18 0.04 -0.00 -0.04 0.93 0.74 1mw4A9 LEU 79 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.79 1mw4A9 TYR 80 H 0.10 0.12 -0.16 -0.55 8.29 7.79 1mw4A9 TYR 80 HA 0.06 0.01 0.68 -0.75 4.56 4.56 1mw4A9 TYR 80 HB2 -0.08 -0.02 0.26 -0.04 3.06 3.18 1mw4A9 TYR 80 HB3 -0.01 0.04 0.03 -0.04 2.98 3.01 1mw4A9 TYR 80 HD2 -0.02 0.01 -0.26 -0.04 7.15 6.84 1mw4A9 TYR 80 HE2 0.00 0.09 -0.16 -0.04 6.85 6.74 1mw4A9 PHE 81 H 0.32 0.14 0.08 -0.55 8.34 8.32 1mw4A9 PHE 81 HA 0.12 0.18 0.82 -0.75 4.62 4.98 1mw4A9 PHE 81 HB2 0.03 -0.17 -0.16 -0.04 3.15 2.81 1mw4A9 PHE 81 HB3 0.07 0.06 -0.11 -0.04 3.06 3.03 1mw4A9 PHE 81 HD2 0.01 0.03 -0.16 -0.04 7.28 7.12 1mw4A9 PHE 81 HE2 -0.03 0.08 -0.08 -0.04 7.38 7.30 1mw4A9 PHE 81 HZ -0.02 -0.10 -0.10 -0.04 7.32 7.05 1mw4A9 SER 82 H 0.27 0.27 0.17 -0.55 8.46 8.63 1mw4A9 SER 82 HA 0.15 0.28 0.74 -0.75 4.49 4.90 1mw4A9 SER 82 HB2 0.11 0.03 -0.05 -0.04 3.95 4.01 1mw4A9 SER 82 HB3 0.11 -0.03 -0.03 -0.04 3.93 3.94 1mw4A9 MET 83 H 0.11 0.67 0.34 -0.55 8.47 9.05 1mw4A9 MET 83 HA 0.11 0.17 0.65 -0.75 4.52 4.69 1mw4A9 MET 83 HB2 0.20 -0.17 0.19 -0.04 2.15 2.33 1mw4A9 MET 83 HB3 0.41 0.16 -0.10 -0.04 2.03 2.46 1mw4A9 MET 83 HG2 0.13 -0.00 -0.09 -0.04 2.63 2.62 1mw4A9 MET 83 HG3 0.10 -0.23 -0.17 -0.04 2.56 2.21 1mw4A9 MET 83 HE3 0.04 0.02 -0.21 -0.04 2.10 1.91 1mw4A9 ASP 84 H 0.07 0.14 0.15 -0.55 8.40 8.22 1mw4A9 ASP 84 HA 0.03 0.09 0.40 -0.75 4.63 4.40 1mw4A9 ASP 84 HB2 0.03 0.00 0.15 -0.04 2.71 2.85 1mw4A9 ASP 84 HB3 0.04 -0.04 0.10 -0.04 2.70 2.75 1mw4A9 ASP 85 H 0.05 0.01 -0.27 -0.55 8.40 7.64 1mw4A9 ASP 85 HA 0.03 0.24 0.70 -0.75 4.63 4.84 1mw4A9 ASP 85 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1mw4A9 ASP 85 HB3 0.02 0.03 -0.13 -0.04 2.70 2.58 1mw4A9 GLY 86 H 0.06 0.26 -0.21 -0.55 8.43 8.00 1mw4A9 GLY 86 HA2 0.03 0.22 0.80 -0.51 4.01 4.56 1mw4A9 GLY 86 HA3 0.06 0.04 0.18 -0.51 4.01 3.78 1mw4A9 GLN 87 H 0.03 0.23 -0.03 -0.55 8.47 8.15 1mw4A9 GLN 87 HA 0.08 0.28 0.95 -0.75 4.36 4.90 1mw4A9 GLN 87 HB2 0.02 0.02 0.15 -0.04 2.15 2.30 1mw4A9 GLN 87 HB3 0.04 0.05 -0.06 -0.04 2.02 2.00 1mw4A9 GLN 87 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.31 1mw4A9 GLN 87 HG3 -0.00 0.02 0.19 -0.04 2.39 2.55 1mw4A9 GLN 87 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1mw4A9 GLN 87 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1mw4A9 THR 88 H 0.09 0.23 -0.10 -0.55 8.28 7.95 1mw4A9 THR 88 HA 0.00 0.24 0.87 -0.75 4.39 4.76 1mw4A9 THR 88 HB -0.11 0.02 0.17 -0.04 4.32 4.35 1mw4A9 THR 88 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 1mw4A9 ARG 89 H 0.08 0.26 -0.19 -0.55 8.46 8.06 1mw4A9 ARG 89 HA 0.20 -0.18 0.71 -0.75 4.34 4.31 1mw4A9 ARG 89 HB2 -0.82 0.02 0.03 -0.04 1.90 1.10 1mw4A9 ARG 89 HB3 -0.08 0.03 0.11 -0.04 1.80 1.81 1mw4A9 ARG 89 HG2 -0.09 0.02 -0.06 -0.04 1.67 1.50 1mw4A9 ARG 89 HG3 -0.21 0.01 0.00 -0.04 1.67 1.43 1mw4A9 ARG 89 HD2 -0.70 -0.01 -0.04 -0.04 3.22 2.43 1mw4A9 ARG 89 HD3 -0.14 0.01 -0.03 -0.04 3.22 3.01 1mw4A9 PHE 90 H 0.29 0.42 0.76 -0.55 8.34 9.26 1mw4A9 PHE 90 HA -0.04 -0.07 0.78 -0.75 4.62 4.53 1mw4A9 PHE 90 HB2 -0.06 0.03 -0.20 -0.04 3.15 2.88 1mw4A9 PHE 90 HB3 -0.07 0.13 0.10 -0.04 3.06 3.18 1mw4A9 PHE 90 HD2 -0.07 0.06 0.12 -0.04 7.28 7.35 1mw4A9 PHE 90 HE2 -0.03 0.01 0.03 -0.04 7.38 7.36 1mw4A9 PHE 90 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 1mw4A9 THR 91 H -1.73 0.10 0.20 -0.55 8.28 6.31 1mw4A9 THR 91 HA -0.18 -0.02 0.49 -0.75 4.39 3.93 1mw4A9 THR 91 HB -0.77 0.06 0.10 -0.04 4.32 3.67 1mw4A9 THR 91 HG23 -0.17 -0.02 0.03 -0.04 1.22 1.02 1mw4A9 ASP 92 H -0.05 -0.03 0.22 -0.55 8.40 8.00 1mw4A9 ASP 92 HA -0.12 0.31 0.93 -0.75 4.63 5.00 1mw4A9 ASP 92 HB2 0.05 0.06 -0.04 -0.04 2.71 2.73 1mw4A9 ASP 92 HB3 0.22 0.17 -0.07 -0.04 2.70 2.99 1mw4A9 LEU 93 H 0.03 0.08 0.18 -0.55 8.37 8.11 1mw4A9 LEU 93 HA 0.08 0.13 0.35 -0.75 4.35 4.16 1mw4A9 LEU 93 HB2 0.06 0.05 0.17 -0.04 1.64 1.88 1mw4A9 LEU 93 HB3 0.01 -0.09 0.15 -0.04 1.64 1.67 1mw4A9 LEU 93 HG 0.09 0.03 0.03 -0.04 1.64 1.75 1mw4A9 LEU 93 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 1mw4A9 LEU 93 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 1mw4A9 LEU 94 H -0.04 0.04 -0.17 -0.55 8.37 7.65 1mw4A9 LEU 94 HA 0.02 0.08 0.34 -0.75 4.35 4.03 1mw4A9 LEU 94 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.62 1mw4A9 LEU 94 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.45 1mw4A9 LEU 94 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 1mw4A9 LEU 94 HD13 0.06 0.00 -0.27 -0.04 0.93 0.68 1mw4A9 LEU 94 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 1mw4A9 GLN 95 H -0.15 0.10 -0.29 -0.55 8.47 7.58 1mw4A9 GLN 95 HA -0.04 -0.02 0.45 -0.75 4.36 3.99 1mw4A9 GLN 95 HB2 -1.17 0.00 -0.01 -0.04 2.15 0.94 1mw4A9 GLN 95 HB3 -0.91 -0.02 0.03 -0.04 2.02 1.09 1mw4A9 GLN 95 HG2 -0.24 -0.12 0.02 -0.04 2.40 2.02 1mw4A9 GLN 95 HG3 -0.16 0.09 -0.06 -0.04 2.39 2.22 1mw4A9 GLN 95 HE21 -0.26 -0.01 0.05 -0.04 6.97 6.70 1mw4A9 GLN 95 HE22 -0.21 0.48 0.26 -0.04 7.69 8.18 1mw4A9 LEU 96 H 0.00 0.81 -0.12 -0.55 8.37 8.51 1mw4A9 LEU 96 HA 0.24 0.03 0.20 -0.75 4.35 4.07 1mw4A9 LEU 96 HB2 0.05 -0.06 -0.15 -0.04 1.64 1.44 1mw4A9 LEU 96 HB3 0.11 0.08 0.14 -0.04 1.64 1.93 1mw4A9 LEU 96 HG 0.04 0.04 -0.07 -0.04 1.64 1.60 1mw4A9 LEU 96 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.83 1mw4A9 LEU 96 HD23 0.23 0.01 -0.26 -0.04 0.89 0.83 1mw4A9 VAL 97 H 0.14 0.43 -0.21 -0.55 8.24 8.04 1mw4A9 VAL 97 HA 0.18 0.08 0.45 -0.75 4.13 4.08 1mw4A9 VAL 97 HB 0.11 -0.00 0.17 -0.04 2.12 2.35 1mw4A9 VAL 97 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 1mw4A9 VAL 97 HG23 0.11 0.02 0.02 -0.04 0.95 1.07 1mw4A9 GLU 98 H 0.17 0.31 0.07 -0.55 8.60 8.59 1mw4A9 GLU 98 HA 0.09 0.06 0.49 -0.75 4.29 4.18 1mw4A9 GLU 98 HB2 0.14 -0.01 0.14 -0.04 2.09 2.31 1mw4A9 GLU 98 HB3 0.34 -0.02 0.18 -0.04 1.99 2.45 1mw4A9 GLU 98 HG2 0.01 0.01 -0.23 -0.04 2.34 2.09 1mw4A9 GLU 98 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1mw4A9 PHE 99 H 0.55 0.33 0.11 -0.55 8.34 8.78 1mw4A9 PHE 99 HA 0.00 -0.03 0.32 -0.75 4.62 4.16 1mw4A9 PHE 99 HB2 0.06 0.18 -0.11 -0.04 3.15 3.24 1mw4A9 PHE 99 HB3 0.00 -0.08 -0.07 -0.04 3.06 2.87 1mw4A9 PHE 99 HD2 0.02 -0.03 0.05 -0.04 7.28 7.28 1mw4A9 PHE 99 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1mw4A9 PHE 99 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1mw4A9 HIS 100 H 0.24 0.19 -1.09 -0.55 8.41 7.21 1mw4A9 HIS 100 HA -0.53 -0.02 0.33 -0.75 4.63 3.65 1mw4A9 HIS 100 HB2 0.11 0.25 0.34 -0.04 3.26 3.91 1mw4A9 HIS 100 HB3 -0.01 0.05 0.15 -0.04 3.20 3.35 1mw4A9 HIS 100 HD2 0.13 -0.07 0.08 -0.04 6.97 7.07 1mw4A9 HIS 100 HE1 -0.07 -0.16 0.06 -0.04 7.75 7.53 1mw4A9 GLN 101 H 0.05 0.28 -0.57 -0.55 8.47 7.69 1mw4A9 GLN 101 HA 0.04 0.01 0.45 -0.75 4.36 4.10 1mw4A9 GLN 101 HB2 -0.07 -0.10 0.11 -0.04 2.15 2.05 1mw4A9 GLN 101 HB3 -0.03 -0.05 0.07 -0.04 2.02 1.96 1mw4A9 GLN 101 HG2 -0.02 0.40 0.18 -0.04 2.40 2.92 1mw4A9 GLN 101 HG3 -0.03 -0.09 0.07 -0.04 2.39 2.30 1mw4A9 GLN 101 HE21 -0.07 -0.05 0.07 -0.04 6.97 6.88 1mw4A9 GLN 101 HE22 0.04 0.33 0.21 -0.04 7.69 8.23 1mw4A9 LEU 102 H -0.09 0.12 -0.06 -0.55 8.37 7.79 1mw4A9 LEU 102 HA -0.11 0.13 0.79 -0.75 4.35 4.41 1mw4A9 LEU 102 HB2 -0.10 -0.03 0.13 -0.04 1.64 1.59 1mw4A9 LEU 102 HB3 -0.07 -0.02 0.13 -0.04 1.64 1.63 1mw4A9 LEU 102 HG -0.06 -0.03 -0.02 -0.04 1.64 1.48 1mw4A9 LEU 102 HD13 -0.07 0.03 0.01 -0.04 0.93 0.86 1mw4A9 LEU 102 HD23 -0.07 0.02 -0.24 -0.04 0.89 0.56 1mw4A9 ASN 103 H -0.17 0.27 -0.28 -0.55 8.53 7.81 1mw4A9 ASN 103 HA 0.19 -0.03 0.58 -0.75 4.76 4.75 1mw4A9 ASN 103 HB2 0.20 -0.05 -0.48 -0.04 2.88 2.51 1mw4A9 ASN 103 HB3 0.08 0.07 -0.18 -0.04 2.79 2.72 1mw4A9 ASN 103 HD21 -0.06 -0.02 -0.14 -0.04 7.03 6.77 1mw4A9 ASN 103 HD22 0.28 -0.04 -0.07 -0.04 7.74 7.86 1mw4A9 ARG 104 H 0.09 0.07 0.05 -0.55 8.46 8.12 1mw4A9 ARG 104 HA -0.01 0.05 0.29 -0.75 4.34 3.91 1mw4A9 ARG 104 HB2 -0.02 -0.09 0.12 -0.04 1.90 1.88 1mw4A9 ARG 104 HB3 -0.03 0.06 -0.04 -0.04 1.80 1.75 1mw4A9 ARG 104 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1mw4A9 ARG 104 HG3 -0.00 0.09 -0.01 -0.04 1.67 1.71 1mw4A9 ARG 104 HD2 0.04 0.05 0.02 -0.04 3.22 3.28 1mw4A9 ARG 104 HD3 0.09 -0.07 0.08 -0.04 3.22 3.29 1mw4A9 GLY 105 H -0.02 0.28 0.46 -0.55 8.43 8.60 1mw4A9 GLY 105 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 1mw4A9 GLY 105 HA3 -0.02 0.16 0.32 -0.51 4.01 3.96 1mw4A9 ILE 106 H -0.05 0.33 0.11 -0.55 8.25 8.09 1mw4A9 ILE 106 HA -0.02 0.06 0.63 -0.75 4.18 4.10 1mw4A9 ILE 106 HB -0.02 -0.04 -0.06 -0.04 1.89 1.73 1mw4A9 ILE 106 HG12 0.10 -0.03 0.00 -0.04 1.49 1.53 1mw4A9 ILE 106 HG13 -0.03 -0.07 -0.08 -0.04 1.21 0.99 1mw4A9 ILE 106 HG23 -0.16 0.05 -0.24 -0.04 0.93 0.53 1mw4A9 ILE 106 HD13 -0.07 -0.01 -0.15 -0.04 0.88 0.61 1mw4A9 LEU 107 H 0.12 0.03 0.03 -0.55 8.37 8.00 1mw4A9 LEU 107 HA 0.05 -0.01 0.22 -0.75 4.35 3.86 1mw4A9 LEU 107 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 1mw4A9 LEU 107 HB3 0.02 0.05 0.03 -0.04 1.64 1.70 1mw4A9 LEU 107 HG 0.20 0.05 0.09 -0.04 1.64 1.93 1mw4A9 LEU 107 HD13 0.05 -0.02 0.08 -0.04 0.93 1.01 1mw4A9 LEU 107 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1mw4A9 PRO 108 HA -0.03 0.18 0.72 -0.51 4.44 4.80 1mw4A9 PRO 108 HB2 -0.04 0.03 -0.00 -0.04 2.28 2.22 1mw4A9 PRO 108 HB3 -0.02 0.03 0.00 -0.04 2.02 2.00 1mw4A9 PRO 108 HG2 -0.07 -0.02 0.08 -0.04 2.03 1.98 1mw4A9 PRO 108 HG3 -0.02 0.03 0.02 -0.04 2.03 2.03 1mw4A9 PRO 108 HD2 -0.14 0.05 -0.01 -0.04 3.68 3.54 1mw4A9 PRO 108 HD3 -0.03 -0.01 0.10 -0.04 3.65 3.68 1mw4A9 CYS 109 H -0.15 -0.03 0.04 -0.55 8.50 7.81 1mw4A9 CYS 109 HA -0.06 0.03 0.28 -0.75 4.58 4.08 1mw4A9 CYS 109 HB2 -0.52 0.01 0.05 -0.04 2.97 2.47 1mw4A9 CYS 109 HB3 -0.05 -0.15 0.22 -0.04 2.97 2.94 1mw4A9 LEU 110 H -0.03 -0.02 0.15 -0.55 8.37 7.93 1mw4A9 LEU 110 HA -0.04 0.01 0.39 -0.75 4.35 3.95 1mw4A9 LEU 110 HB2 0.01 -0.21 0.17 -0.04 1.64 1.57 1mw4A9 LEU 110 HB3 -0.04 0.13 0.02 -0.04 1.64 1.71 1mw4A9 LEU 110 HG -0.00 -0.02 0.09 -0.04 1.64 1.67 1mw4A9 LEU 110 HD13 -0.02 0.01 0.09 -0.04 0.93 0.97 1mw4A9 LEU 110 HD23 0.03 -0.00 0.13 -0.04 0.89 1.01 1mw4A9 LEU 111 H -0.06 -0.09 0.23 -0.55 8.37 7.90 1mw4A9 LEU 111 HA -0.06 0.05 1.08 -0.75 4.35 4.67 1mw4A9 LEU 111 HB2 -0.03 0.11 -0.22 -0.04 1.64 1.45 1mw4A9 LEU 111 HB3 -0.04 0.18 -0.07 -0.04 1.64 1.67 1mw4A9 LEU 111 HG -0.04 0.03 -0.21 -0.04 1.64 1.38 1mw4A9 LEU 111 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 1mw4A9 LEU 111 HD23 -0.08 -0.02 -0.23 -0.04 0.89 0.52 1mw4A9 ARG 112 H -0.10 -0.25 0.19 -0.55 8.46 7.75 1mw4A9 ARG 112 HA -0.26 0.13 0.43 -0.75 4.34 3.88 1mw4A9 ARG 112 HB2 -0.12 -0.17 0.06 -0.04 1.90 1.62 1mw4A9 ARG 112 HB3 -0.17 0.13 0.19 -0.04 1.80 1.91 1mw4A9 ARG 112 HG2 -0.10 0.36 0.34 -0.04 1.67 2.23 1mw4A9 ARG 112 HG3 -0.08 -0.24 0.20 -0.04 1.67 1.51 1mw4A9 ARG 112 HD2 -0.06 -0.06 0.07 -0.04 3.22 3.14 1mw4A9 ARG 112 HD3 -0.06 -0.11 0.06 -0.04 3.22 3.07 1mw4A9 HIS 113 H -0.71 0.50 0.35 -0.55 8.41 8.01 1mw4A9 HIS 113 HA -0.50 -0.02 0.87 -0.75 4.63 4.23 1mw4A9 HIS 113 HB2 -1.96 -0.04 0.06 -0.04 3.26 1.28 1mw4A9 HIS 113 HB3 -0.76 0.15 -0.17 -0.04 3.20 2.38 1mw4A9 HIS 113 HD2 -0.12 0.13 -0.17 -0.04 6.97 6.76 1mw4A9 HIS 113 HE1 0.13 0.15 0.04 -0.04 7.75 8.02 1mw4A9 CYS 114 H -0.40 0.60 0.26 -0.55 8.50 8.41 1mw4A9 CYS 114 HA 0.03 0.18 0.87 -0.75 4.58 4.91 1mw4A9 CYS 114 HB2 0.01 0.06 -0.09 -0.04 2.97 2.91 1mw4A9 CYS 114 HB3 -0.05 -0.10 0.16 -0.04 2.97 2.93 1mw4A9 CYS 115 H -0.05 0.13 0.20 -0.55 8.50 8.22 1mw4A9 CYS 115 HA -0.14 0.23 0.85 -0.75 4.58 4.76 1mw4A9 CYS 115 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 1mw4A9 CYS 115 HB3 -0.04 -0.12 0.25 -0.04 2.97 3.02 1mw4A9 THR 116 H 0.01 0.13 0.22 -0.55 8.28 8.09 1mw4A9 THR 116 HA 0.04 0.21 0.90 -0.75 4.39 4.78 1mw4A9 THR 116 HB 0.10 -0.09 -0.01 -0.04 4.32 4.27 1mw4A9 THR 116 HG23 0.06 -0.01 -0.18 -0.04 1.22 1.06 1mw4A9 ARG 117 H 0.04 0.24 0.03 -0.55 8.46 8.22 1mw4A9 ARG 117 HA 0.05 0.15 0.89 -0.75 4.34 4.69 1mw4A9 ARG 117 HB2 0.03 0.00 -0.07 -0.04 1.90 1.82 1mw4A9 ARG 117 HB3 0.02 0.01 0.17 -0.04 1.80 1.96 1mw4A9 ARG 117 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.60 1mw4A9 ARG 117 HG3 0.03 0.05 -0.18 -0.04 1.67 1.53 1mw4A9 ARG 117 HD2 0.03 0.04 -0.10 -0.04 3.22 3.15 1mw4A9 ARG 117 HD3 0.04 -0.03 -0.09 -0.04 3.22 3.10 1mw4A9 VAL 118 H 0.07 0.07 -0.16 -0.55 8.24 7.67 1mw4A9 VAL 118 HA 0.03 0.24 0.68 -0.75 4.13 4.33 1mw4A9 VAL 118 HB 0.03 0.04 -0.07 -0.04 2.12 2.08 1mw4A9 VAL 118 HG13 0.03 0.01 -0.22 -0.04 0.97 0.76 1mw4A9 VAL 118 HG23 0.08 0.00 -0.09 -0.04 0.95 0.90 1mw4A9 ALA 119 H 0.07 0.03 0.04 -0.55 8.40 8.00 1mw4A9 ALA 119 HA 0.03 0.19 0.58 -0.75 4.34 4.39 1mw4A9 ALA 119 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1mw4A9 LEU 120 H 0.09 0.06 0.03 -0.55 8.37 8.00 1mw4A9 LEU 120 HA 0.05 0.28 0.63 -0.75 4.35 4.56 1mw4A9 LEU 120 HB2 0.09 0.00 0.09 -0.04 1.64 1.79 1mw4A9 LEU 120 HB3 0.07 0.05 0.06 -0.04 1.64 1.77 1mw4A9 LEU 120 HG 0.04 -0.08 -0.08 -0.04 1.64 1.49 1mw4A9 LEU 120 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1mw4A9 LEU 120 HD23 0.03 0.04 -0.11 -0.04 0.89 0.81