============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 20 0.840 -29.863 4.794 55.753 -99.200 -91.000 PHE 36 1.000 -23.142 -4.627 51.380 -99.200 -91.000 TYR 43 0.840 -19.398 13.974 65.694 -99.200 -91.000 PHE 48 1.000 -15.445 9.091 60.875 -99.200 -91.000 TRP 51 1.040 -18.328 -0.872 54.917 -99.200 -91.000 TRP6 51 1.020 -18.602 -2.251 53.013 -99.200 -91.000 TYR 62 0.840 -22.006 -16.336 54.860 -99.200 -91.000 TRP 63 1.040 -22.166 -9.832 60.981 -99.200 -91.000 TRP6 63 1.020 -22.732 -9.940 63.279 -99.200 -91.000 TYR 66 0.840 -19.255 -7.698 54.595 -99.200 -91.000 TYR 67 0.840 -15.169 -9.039 61.438 -99.200 -91.000 TYR 75 0.840 -21.954 -6.512 69.434 -99.200 -91.000 PHE 109 1.000 -23.818 3.839 69.376 -99.200 -91.000 TRP 138 1.040 -14.130 -1.615 77.432 -99.200 -91.000 TRP6 138 1.020 -15.958 -1.181 78.865 -99.200 -91.000 PHE 141 1.000 -20.714 6.673 75.151 -99.200 -91.000 TRP 157 1.040 -15.333 7.264 74.624 -99.200 -91.000 TRP6 157 1.020 -14.832 5.254 73.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4aA1 ARG 16 HA -0.04 -0.10 0.21 -0.75 4.34 3.65 1r4aA1 ARG 16 HB2 -0.03 -0.00 0.03 -0.04 1.90 1.86 1r4aA1 ARG 16 HB3 -0.04 0.01 -0.00 -0.04 1.80 1.73 1r4aA1 ARG 16 HG2 -0.01 0.03 -0.08 -0.04 1.67 1.56 1r4aA1 ARG 16 HG3 -0.03 0.01 -0.33 -0.04 1.67 1.27 1r4aA1 ARG 16 HD2 -0.02 -0.11 0.05 -0.04 3.22 3.10 1r4aA1 ARG 16 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1r4aA1 GLU 17 H -0.05 0.09 0.07 -0.55 8.60 8.16 1r4aA1 GLU 17 HA -0.23 0.25 0.91 -0.75 4.29 4.47 1r4aA1 GLU 17 HB2 -0.03 -0.04 0.17 -0.04 2.09 2.15 1r4aA1 GLU 17 HB3 -0.07 0.00 -0.03 -0.04 1.99 1.85 1r4aA1 GLU 17 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1r4aA1 GLU 17 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.20 1r4aA1 MET 18 H -0.30 0.28 0.24 -0.55 8.47 8.15 1r4aA1 MET 18 HA 0.05 0.12 0.57 -0.75 4.52 4.52 1r4aA1 MET 18 HB2 0.52 -0.08 -0.04 -0.04 2.15 2.51 1r4aA1 MET 18 HB3 0.18 -0.01 0.04 -0.04 2.03 2.19 1r4aA1 MET 18 HG2 -0.18 0.12 0.10 -0.04 2.63 2.63 1r4aA1 MET 18 HG3 0.29 -0.03 -0.02 -0.04 2.56 2.75 1r4aA1 MET 18 HE3 0.07 0.02 -0.08 -0.04 2.10 2.07 1r4aA1 ARG 19 H 0.12 0.23 0.29 -0.55 8.46 8.54 1r4aA1 ARG 19 HA 0.23 0.11 1.08 -0.75 4.34 5.01 1r4aA1 ARG 19 HB2 0.31 0.09 0.14 -0.04 1.90 2.41 1r4aA1 ARG 19 HB3 0.19 -0.03 0.10 -0.04 1.80 2.02 1r4aA1 ARG 19 HG2 0.08 0.04 0.32 -0.04 1.67 2.07 1r4aA1 ARG 19 HG3 0.06 -0.20 0.25 -0.04 1.67 1.74 1r4aA1 ARG 19 HD2 0.14 -0.12 0.03 -0.04 3.22 3.23 1r4aA1 ARG 19 HD3 0.01 0.22 0.03 -0.04 3.22 3.44 1r4aA1 ILE 20 H 0.20 0.32 0.16 -0.55 8.25 8.39 1r4aA1 ILE 20 HA 0.04 0.24 1.05 -0.75 4.18 4.76 1r4aA1 ILE 20 HB 0.01 -0.06 -0.01 -0.04 1.89 1.79 1r4aA1 ILE 20 HG12 0.00 0.03 -0.18 -0.04 1.49 1.31 1r4aA1 ILE 20 HG13 0.14 -0.07 -0.43 -0.04 1.21 0.81 1r4aA1 ILE 20 HG23 -0.07 0.02 -0.25 -0.04 0.93 0.58 1r4aA1 ILE 20 HD13 -0.35 -0.00 -0.18 -0.04 0.88 0.30 1r4aA1 LEU 21 H -0.04 0.55 0.39 -0.55 8.37 8.72 1r4aA1 LEU 21 HA 0.04 0.20 1.09 -0.75 4.35 4.93 1r4aA1 LEU 21 HB2 -0.13 -0.04 0.12 -0.04 1.64 1.56 1r4aA1 LEU 21 HB3 -0.14 -0.01 -0.04 -0.04 1.64 1.41 1r4aA1 LEU 21 HG -0.09 0.02 -0.10 -0.04 1.64 1.44 1r4aA1 LEU 21 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 1r4aA1 LEU 21 HD23 -0.26 0.04 -0.11 -0.04 0.89 0.51 1r4aA1 ILE 22 H -0.05 0.92 0.43 -0.55 8.25 9.00 1r4aA1 ILE 22 HA -0.17 0.26 0.94 -0.75 4.18 4.46 1r4aA1 ILE 22 HB -0.09 -0.08 0.28 -0.04 1.89 1.96 1r4aA1 ILE 22 HG12 -0.17 -0.01 -0.07 -0.04 1.49 1.19 1r4aA1 ILE 22 HG13 -0.08 0.06 -0.14 -0.04 1.21 1.00 1r4aA1 ILE 22 HG23 -0.16 -0.01 -0.05 -0.04 0.93 0.67 1r4aA1 ILE 22 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.58 1r4aA1 LEU 23 H -0.18 0.54 0.33 -0.55 8.37 8.51 1r4aA1 LEU 23 HA -0.48 0.24 1.02 -0.75 4.35 4.38 1r4aA1 LEU 23 HB2 -0.15 0.00 -0.05 -0.04 1.64 1.41 1r4aA1 LEU 23 HB3 -1.08 -0.07 0.08 -0.04 1.64 0.53 1r4aA1 LEU 23 HG -0.33 -0.01 -0.48 -0.04 1.64 0.78 1r4aA1 LEU 23 HD13 -0.31 0.01 -0.12 -0.04 0.93 0.46 1r4aA1 LEU 23 HD23 -1.04 0.04 -0.09 -0.04 0.89 -0.24 1r4aA1 GLY 24 H -0.45 0.21 0.16 -0.55 8.43 7.81 1r4aA1 GLY 24 HA2 -0.35 0.01 0.38 -0.51 4.01 3.55 1r4aA1 GLY 24 HA3 -0.34 0.27 0.88 -0.51 4.01 4.30 1r4aA1 LEU 25 H -0.00 0.12 0.18 -0.55 8.37 8.12 1r4aA1 LEU 25 HA 0.17 0.20 0.41 -0.75 4.35 4.38 1r4aA1 LEU 25 HB2 0.02 -0.04 0.04 -0.04 1.64 1.62 1r4aA1 LEU 25 HB3 0.04 -0.02 0.15 -0.04 1.64 1.76 1r4aA1 LEU 25 HG 0.05 -0.01 0.12 -0.04 1.64 1.76 1r4aA1 LEU 25 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 1r4aA1 LEU 25 HD23 0.10 0.01 -0.02 -0.04 0.89 0.94 1r4aA1 ASP 26 H 0.05 0.21 0.06 -0.55 8.40 8.17 1r4aA1 ASP 26 HA 0.07 -0.06 0.49 -0.75 4.63 4.37 1r4aA1 ASP 26 HB2 0.03 0.02 -0.00 -0.04 2.71 2.73 1r4aA1 ASP 26 HB3 0.04 -0.05 -0.15 -0.04 2.70 2.50 1r4aA1 GLY 27 H 0.04 0.05 0.19 -0.55 8.43 8.17 1r4aA1 GLY 27 HA2 0.02 0.01 0.29 -0.51 4.01 3.82 1r4aA1 GLY 27 HA3 0.02 0.20 0.53 -0.51 4.01 4.25 1r4aA1 ALA 28 H 0.01 0.25 -0.14 -0.55 8.40 7.98 1r4aA1 ALA 28 HA -0.00 0.10 0.42 -0.75 4.34 4.10 1r4aA1 ALA 28 HB3 -0.04 -0.00 -0.18 -0.04 1.41 1.15 1r4aA1 GLY 29 H 0.01 -0.09 -0.03 -0.55 8.43 7.78 1r4aA1 GLY 29 HA2 0.03 0.03 0.15 -0.51 4.01 3.71 1r4aA1 GLY 29 HA3 0.03 0.22 0.78 -0.51 4.01 4.53 1r4aA1 LYS 30 H -0.00 -0.02 0.03 -0.55 8.42 7.87 1r4aA1 LYS 30 HA -0.05 0.13 0.25 -0.75 4.32 3.91 1r4aA1 LYS 30 HB2 0.01 -0.12 0.06 -0.04 1.87 1.77 1r4aA1 LYS 30 HB3 -0.04 0.16 -0.08 -0.04 1.79 1.79 1r4aA1 LYS 30 HG2 -0.10 0.05 -0.12 -0.04 1.46 1.26 1r4aA1 LYS 30 HG3 -0.03 -0.20 -0.03 -0.04 1.46 1.16 1r4aA1 LYS 30 HD2 -0.09 0.17 -0.24 -0.04 1.69 1.49 1r4aA1 LYS 30 HD3 -0.09 0.01 -0.54 -0.04 1.68 1.02 1r4aA1 LYS 30 HE2 0.06 -0.19 -0.03 -0.04 2.99 2.79 1r4aA1 LYS 30 HE3 0.15 0.34 0.07 -0.04 2.99 3.51 1r4aA1 THR 31 H 0.03 0.01 -0.14 -0.55 8.28 7.64 1r4aA1 THR 31 HA 0.03 0.15 0.33 -0.75 4.39 4.14 1r4aA1 THR 31 HB 0.08 -0.09 -0.02 -0.04 4.32 4.24 1r4aA1 THR 31 HG23 0.19 0.04 -0.13 -0.04 1.22 1.29 1r4aA1 THR 32 H 0.06 -0.06 -0.34 -0.55 8.28 7.38 1r4aA1 THR 32 HA 0.11 0.09 0.20 -0.75 4.39 4.04 1r4aA1 THR 32 HB 0.05 0.05 0.02 -0.04 4.32 4.40 1r4aA1 THR 32 HG23 0.05 -0.00 -0.17 -0.04 1.22 1.06 1r4aA1 ILE 33 H 0.03 0.57 -0.25 -0.55 8.25 8.05 1r4aA1 ILE 33 HA 0.05 -0.01 0.38 -0.75 4.18 3.85 1r4aA1 ILE 33 HB -0.02 0.13 0.02 -0.04 1.89 1.99 1r4aA1 ILE 33 HG12 0.11 -0.11 -0.07 -0.04 1.49 1.38 1r4aA1 ILE 33 HG13 0.05 0.15 -0.05 -0.04 1.21 1.32 1r4aA1 ILE 33 HG23 0.07 -0.00 -0.21 -0.04 0.93 0.75 1r4aA1 ILE 33 HD13 0.16 -0.03 -0.19 -0.04 0.88 0.78 1r4aA1 LEU 34 H -0.06 0.43 -0.15 -0.55 8.37 8.04 1r4aA1 LEU 34 HA -0.13 0.01 0.32 -0.75 4.35 3.79 1r4aA1 LEU 34 HB2 -0.18 -0.06 0.02 -0.04 1.64 1.39 1r4aA1 LEU 34 HB3 -0.30 0.09 0.14 -0.04 1.64 1.52 1r4aA1 LEU 34 HG -0.90 0.08 -0.41 -0.04 1.64 0.37 1r4aA1 LEU 34 HD13 -0.20 -0.00 -0.10 -0.04 0.93 0.59 1r4aA1 LEU 34 HD23 -0.32 -0.03 -0.15 -0.04 0.89 0.35 1r4aA1 TYR 35 H -0.07 0.27 -0.17 -0.55 8.29 7.77 1r4aA1 TYR 35 HA 0.01 0.24 0.41 -0.75 4.56 4.47 1r4aA1 TYR 35 HB2 0.01 -0.03 -0.05 -0.04 3.06 2.95 1r4aA1 TYR 35 HB3 0.01 -0.05 -0.08 -0.04 2.98 2.82 1r4aA1 TYR 35 HD2 0.00 0.06 -0.06 -0.04 7.15 7.11 1r4aA1 TYR 35 HE2 -0.00 -0.03 -0.05 -0.04 6.85 6.72 1r4aA1 ARG 36 H 0.07 0.19 -0.43 -0.55 8.46 7.73 1r4aA1 ARG 36 HA 0.07 0.15 0.33 -0.75 4.34 4.14 1r4aA1 ARG 36 HB2 0.06 0.02 0.13 -0.04 1.90 2.06 1r4aA1 ARG 36 HB3 0.05 0.02 0.05 -0.04 1.80 1.88 1r4aA1 ARG 36 HG2 0.04 -0.24 0.03 -0.04 1.67 1.45 1r4aA1 ARG 36 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 1r4aA1 ARG 36 HD2 0.05 0.03 0.17 -0.04 3.22 3.43 1r4aA1 ARG 36 HD3 0.04 0.20 0.14 -0.04 3.22 3.56 1r4aA1 LEU 37 H 0.01 0.31 -0.51 -0.55 8.37 7.63 1r4aA1 LEU 37 HA 0.04 -0.05 0.59 -0.75 4.35 4.18 1r4aA1 LEU 37 HB2 -0.03 0.19 0.06 -0.04 1.64 1.83 1r4aA1 LEU 37 HB3 0.00 -0.11 -0.04 -0.04 1.64 1.45 1r4aA1 LEU 37 HG 0.02 0.22 -0.03 -0.04 1.64 1.81 1r4aA1 LEU 37 HD13 -0.04 -0.04 -0.13 -0.04 0.93 0.68 1r4aA1 LEU 37 HD23 0.02 -0.03 -0.14 -0.04 0.89 0.70 1r4aA1 GLN 38 H 0.06 0.05 0.13 -0.55 8.47 8.17 1r4aA1 GLN 38 HA 0.06 -0.04 0.38 -0.75 4.36 4.01 1r4aA1 GLN 38 HB2 0.05 -0.19 -0.08 -0.04 2.15 1.90 1r4aA1 GLN 38 HB3 0.03 0.32 0.11 -0.04 2.02 2.44 1r4aA1 GLN 38 HG2 0.05 0.26 0.25 -0.04 2.40 2.92 1r4aA1 GLN 38 HG3 0.05 -0.02 0.19 -0.04 2.39 2.58 1r4aA1 GLN 38 HE21 0.05 -0.01 0.05 -0.04 6.97 7.02 1r4aA1 GLN 38 HE22 0.04 0.05 0.08 -0.04 7.69 7.82 1r4aA1 VAL 39 H 0.05 0.13 -0.07 -0.55 8.24 7.81 1r4aA1 VAL 39 HA 0.05 -0.12 0.27 -0.75 4.13 3.58 1r4aA1 VAL 39 HB 0.12 0.34 -0.31 -0.04 2.12 2.23 1r4aA1 VAL 39 HG13 0.08 -0.09 -0.32 -0.04 0.97 0.59 1r4aA1 VAL 39 HG23 0.08 0.01 0.18 -0.04 0.95 1.18 1r4aA1 GLY 40 H 0.04 0.04 0.07 -0.55 8.43 8.03 1r4aA1 GLY 40 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 1r4aA1 GLY 40 HA3 0.03 -0.06 0.40 -0.51 4.01 3.86 1r4aA1 GLU 41 H 0.03 0.07 -0.01 -0.55 8.60 8.14 1r4aA1 GLU 41 HA 0.06 0.03 0.12 -0.75 4.29 3.75 1r4aA1 GLU 41 HB2 0.04 0.51 0.39 -0.04 2.09 2.99 1r4aA1 GLU 41 HB3 0.03 -0.07 -0.11 -0.04 1.99 1.80 1r4aA1 GLU 41 HG2 0.05 -0.08 -0.06 -0.04 2.34 2.21 1r4aA1 GLU 41 HG3 0.04 0.18 0.02 -0.04 2.34 2.53 1r4aA1 VAL 42 H 0.03 0.25 -0.14 -0.55 8.24 7.83 1r4aA1 VAL 42 HA 0.01 0.12 0.57 -0.75 4.13 4.06 1r4aA1 VAL 42 HB -0.03 0.03 0.07 -0.04 2.12 2.15 1r4aA1 VAL 42 HG13 -0.02 -0.05 -0.02 -0.04 0.97 0.83 1r4aA1 VAL 42 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1r4aA1 VAL 43 H 0.02 0.21 -0.01 -0.55 8.24 7.91 1r4aA1 VAL 43 HA 0.03 0.09 0.24 -0.75 4.13 3.74 1r4aA1 VAL 43 HB 0.02 0.04 0.07 -0.04 2.12 2.20 1r4aA1 VAL 43 HG13 0.03 -0.02 0.06 -0.04 0.97 0.99 1r4aA1 VAL 43 HG23 0.03 0.01 -0.02 -0.04 0.95 0.92 1r4aA1 THR 44 H -0.02 0.44 -1.08 -0.55 8.28 7.08 1r4aA1 THR 44 HA -0.01 0.02 0.41 -0.75 4.39 4.06 1r4aA1 THR 44 HB -0.06 0.08 0.16 -0.04 4.32 4.46 1r4aA1 THR 44 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1r4aA1 THR 45 H 0.00 0.37 0.33 -0.55 8.28 8.44 1r4aA1 THR 45 HA 0.01 0.17 0.81 -0.75 4.39 4.63 1r4aA1 THR 45 HB 0.04 -0.04 -0.38 -0.04 4.32 3.90 1r4aA1 THR 45 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 1r4aA1 ILE 46 H 0.02 0.26 0.12 -0.55 8.25 8.11 1r4aA1 ILE 46 HA 0.01 0.17 0.78 -0.75 4.18 4.39 1r4aA1 ILE 46 HB 0.01 0.03 0.10 -0.04 1.89 1.99 1r4aA1 ILE 46 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.36 1r4aA1 ILE 46 HG13 0.02 0.20 -0.34 -0.04 1.21 1.05 1r4aA1 ILE 46 HG23 0.00 0.00 -0.20 -0.04 0.93 0.69 1r4aA1 ILE 46 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.80 1r4aA1 PRO 47 HA 0.04 -0.09 0.42 -0.51 4.44 4.30 1r4aA1 PRO 47 HB2 0.03 0.06 0.02 -0.04 2.28 2.34 1r4aA1 PRO 47 HB3 0.03 -0.04 0.05 -0.04 2.02 2.02 1r4aA1 PRO 47 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 1r4aA1 PRO 47 HG3 0.02 0.00 0.06 -0.04 2.03 2.08 1r4aA1 PRO 47 HD2 0.02 0.15 0.19 -0.04 3.68 3.99 1r4aA1 PRO 47 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 1r4aA1 THR 48 H 0.06 -0.00 0.14 -0.55 8.28 7.93 1r4aA1 THR 48 HA 0.04 0.27 0.76 -0.75 4.39 4.71 1r4aA1 THR 48 HB 0.10 -0.12 0.18 -0.04 4.32 4.44 1r4aA1 THR 48 HG23 0.08 0.03 -0.31 -0.04 1.22 0.98 1r4aA1 ILE 49 H 0.04 0.35 -0.04 -0.55 8.25 8.04 1r4aA1 ILE 49 HA 0.07 0.06 0.58 -0.75 4.18 4.14 1r4aA1 ILE 49 HB 0.03 0.05 0.18 -0.04 1.89 2.11 1r4aA1 ILE 49 HG12 0.04 -0.06 -0.12 -0.04 1.49 1.31 1r4aA1 ILE 49 HG13 0.03 0.01 -0.18 -0.04 1.21 1.03 1r4aA1 ILE 49 HG23 0.05 0.01 0.02 -0.04 0.93 0.96 1r4aA1 ILE 49 HD13 0.02 0.01 -0.02 -0.04 0.88 0.86 1r4aA1 GLY 50 H 0.12 0.45 -0.16 -0.55 8.43 8.30 1r4aA1 GLY 50 HA2 0.19 0.06 0.30 -0.51 4.01 4.05 1r4aA1 GLY 50 HA3 0.02 0.12 0.60 -0.51 4.01 4.25 1r4aA1 PHE 51 H -0.27 0.31 0.16 -0.55 8.34 7.99 1r4aA1 PHE 51 HA 0.08 0.12 0.76 -0.75 4.62 4.82 1r4aA1 PHE 51 HB2 0.14 0.08 0.05 -0.04 3.15 3.37 1r4aA1 PHE 51 HB3 0.11 0.05 -0.25 -0.04 3.06 2.92 1r4aA1 PHE 51 HD2 0.17 -0.01 -0.39 -0.04 7.28 7.01 1r4aA1 PHE 51 HE2 0.10 0.01 -0.10 -0.04 7.38 7.35 1r4aA1 PHE 51 HZ 0.21 0.01 -0.06 -0.04 7.32 7.45 1r4aA1 ASN 52 H 0.27 0.59 0.37 -0.55 8.53 9.21 1r4aA1 ASN 52 HA 0.04 0.16 0.87 -0.75 4.76 5.08 1r4aA1 ASN 52 HB2 0.05 -0.06 0.12 -0.04 2.88 2.96 1r4aA1 ASN 52 HB3 0.08 0.06 0.02 -0.04 2.79 2.91 1r4aA1 ASN 52 HD21 0.11 -0.03 -0.10 -0.04 7.03 6.97 1r4aA1 ASN 52 HD22 0.10 -0.05 -0.05 -0.04 7.74 7.70 1r4aA1 VAL 53 H -0.01 0.25 0.16 -0.55 8.24 8.08 1r4aA1 VAL 53 HA -0.27 0.37 1.05 -0.75 4.13 4.52 1r4aA1 VAL 53 HB -0.32 -0.03 0.07 -0.04 2.12 1.79 1r4aA1 VAL 53 HG13 -1.00 0.01 -0.18 -0.04 0.97 -0.24 1r4aA1 VAL 53 HG23 -0.64 -0.01 -0.24 -0.04 0.95 0.02 1r4aA1 GLU 54 H -0.17 0.61 0.30 -0.55 8.60 8.79 1r4aA1 GLU 54 HA -0.06 0.14 0.92 -0.75 4.29 4.54 1r4aA1 GLU 54 HB2 -0.18 -0.10 -0.15 -0.04 2.09 1.63 1r4aA1 GLU 54 HB3 -0.09 0.09 -0.16 -0.04 1.99 1.79 1r4aA1 GLU 54 HG2 0.06 0.05 -0.05 -0.04 2.34 2.36 1r4aA1 GLU 54 HG3 0.04 0.01 0.10 -0.04 2.34 2.45 1r4aA1 THR 55 H -0.01 0.16 0.18 -0.55 8.28 8.06 1r4aA1 THR 55 HA 0.02 0.31 0.99 -0.75 4.39 4.96 1r4aA1 THR 55 HB 0.01 -0.03 0.18 -0.04 4.32 4.45 1r4aA1 THR 55 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 1r4aA1 VAL 56 H 0.10 0.63 0.38 -0.55 8.24 8.81 1r4aA1 VAL 56 HA 0.07 0.22 1.03 -0.75 4.13 4.70 1r4aA1 VAL 56 HB 0.08 -0.06 -0.00 -0.04 2.12 2.10 1r4aA1 VAL 56 HG13 0.07 -0.03 -0.28 -0.04 0.97 0.69 1r4aA1 VAL 56 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.66 1r4aA1 THR 57 H 0.11 0.21 0.16 -0.55 8.28 8.21 1r4aA1 THR 57 HA 0.20 0.41 0.99 -0.75 4.39 5.23 1r4aA1 THR 57 HB 0.07 0.09 -0.04 -0.04 4.32 4.40 1r4aA1 THR 57 HG23 0.05 -0.00 -0.13 -0.04 1.22 1.10 1r4aA1 TYR 58 H 0.35 0.21 -0.09 -0.55 8.29 8.20 1r4aA1 TYR 58 HA 0.06 0.21 0.83 -0.75 4.56 4.90 1r4aA1 TYR 58 HB2 0.06 0.05 -0.09 -0.04 3.06 3.04 1r4aA1 TYR 58 HB3 0.18 -0.07 0.12 -0.04 2.98 3.17 1r4aA1 TYR 58 HD2 0.04 0.02 0.00 -0.04 7.15 7.17 1r4aA1 TYR 58 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 1r4aA1 LYS 59 H 0.17 0.19 0.05 -0.55 8.42 8.28 1r4aA1 LYS 59 HA -0.25 0.14 0.57 -0.75 4.32 4.03 1r4aA1 LYS 59 HB2 -0.28 0.00 0.10 -0.04 1.87 1.65 1r4aA1 LYS 59 HB3 0.07 0.01 0.21 -0.04 1.79 2.04 1r4aA1 LYS 59 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1r4aA1 LYS 59 HG3 -0.09 0.01 0.02 -0.04 1.46 1.36 1r4aA1 LYS 59 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1r4aA1 LYS 59 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1r4aA1 LYS 59 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1r4aA1 LYS 59 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1r4aA1 ASN 60 H -0.04 0.55 -0.12 -0.55 8.53 8.38 1r4aA1 ASN 60 HA 0.00 0.04 0.21 -0.75 4.76 4.26 1r4aA1 ASN 60 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.95 1r4aA1 ASN 60 HB3 -0.02 -0.04 -0.04 -0.04 2.79 2.65 1r4aA1 ASN 60 HD21 -0.01 0.00 -0.11 -0.04 7.03 6.87 1r4aA1 ASN 60 HD22 -0.03 -0.07 -0.17 -0.04 7.74 7.43 1r4aA1 LEU 61 H 0.10 -0.23 -1.22 -0.55 8.37 6.47 1r4aA1 LEU 61 HA -0.04 0.21 0.59 -0.75 4.35 4.36 1r4aA1 LEU 61 HB2 0.32 -0.24 -0.05 -0.04 1.64 1.64 1r4aA1 LEU 61 HB3 -0.17 0.09 0.10 -0.04 1.64 1.62 1r4aA1 LEU 61 HG 0.10 0.20 0.03 -0.04 1.64 1.94 1r4aA1 LEU 61 HD13 0.15 -0.00 0.02 -0.04 0.93 1.06 1r4aA1 LEU 61 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 1r4aA1 LYS 62 H -0.34 0.29 0.18 -0.55 8.42 8.00 1r4aA1 LYS 62 HA 0.01 0.24 0.99 -0.75 4.32 4.80 1r4aA1 LYS 62 HB2 -0.08 0.01 -0.11 -0.04 1.87 1.65 1r4aA1 LYS 62 HB3 -0.14 -0.01 -0.00 -0.04 1.79 1.60 1r4aA1 LYS 62 HG2 -0.03 -0.03 -0.09 -0.04 1.46 1.27 1r4aA1 LYS 62 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 1r4aA1 LYS 62 HD2 0.03 0.05 -0.14 -0.04 1.69 1.59 1r4aA1 LYS 62 HD3 -0.00 0.02 -0.17 -0.04 1.68 1.49 1r4aA1 LYS 62 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1r4aA1 LYS 62 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 1r4aA1 PHE 63 H 0.17 0.46 0.29 -0.55 8.34 8.71 1r4aA1 PHE 63 HA 0.03 0.36 0.93 -0.75 4.62 5.19 1r4aA1 PHE 63 HB2 0.02 -0.07 0.02 -0.04 3.15 3.08 1r4aA1 PHE 63 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.97 1r4aA1 PHE 63 HD2 0.04 0.07 -0.23 -0.04 7.28 7.12 1r4aA1 PHE 63 HE2 0.05 -0.08 -0.14 -0.04 7.38 7.18 1r4aA1 PHE 63 HZ 0.03 0.02 -0.06 -0.04 7.32 7.26 1r4aA1 GLN 64 H 0.17 0.52 0.25 -0.55 8.47 8.87 1r4aA1 GLN 64 HA 0.03 0.14 0.84 -0.75 4.36 4.61 1r4aA1 GLN 64 HB2 0.06 -0.01 0.02 -0.04 2.15 2.18 1r4aA1 GLN 64 HB3 0.17 0.04 0.18 -0.04 2.02 2.37 1r4aA1 GLN 64 HG2 0.14 -0.02 -0.19 -0.04 2.40 2.29 1r4aA1 GLN 64 HG3 -0.18 -0.01 -0.13 -0.04 2.39 2.03 1r4aA1 GLN 64 HE21 0.15 -0.00 -0.05 -0.04 6.97 7.03 1r4aA1 GLN 64 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.58 1r4aA1 VAL 65 H -0.00 0.68 0.29 -0.55 8.24 8.67 1r4aA1 VAL 65 HA 0.14 0.21 0.97 -0.75 4.13 4.69 1r4aA1 VAL 65 HB -0.05 0.02 0.12 -0.04 2.12 2.17 1r4aA1 VAL 65 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 1r4aA1 VAL 65 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 1r4aA1 TRP 66 H 0.33 0.81 0.48 -0.55 7.97 9.04 1r4aA1 TRP 66 HA -0.01 0.24 1.12 -0.75 4.62 5.21 1r4aA1 TRP 66 HB2 -0.09 -0.02 0.22 -0.04 3.23 3.31 1r4aA1 TRP 66 HB3 -0.14 -0.04 -0.01 -0.04 3.23 3.00 1r4aA1 TRP 66 HD1 0.00 0.16 -0.03 -0.04 7.22 7.31 1r4aA1 TRP 66 HE1 0.02 0.02 -0.07 -0.04 10.20 10.13 1r4aA1 TRP 66 HE3 -0.43 -0.04 -0.10 -0.04 7.59 6.98 1r4aA1 TRP 66 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.36 1r4aA1 TRP 66 HZ3 -0.77 -0.04 -0.09 -0.04 7.13 6.19 1r4aA1 TRP 66 HH2 -0.05 -0.02 -0.05 -0.04 7.19 7.03 1r4aA1 ASP 67 H 0.12 0.76 0.36 -0.55 8.40 9.09 1r4aA1 ASP 67 HA -0.01 0.18 0.97 -0.75 4.63 5.02 1r4aA1 ASP 67 HB2 -0.05 0.03 -0.05 -0.04 2.71 2.61 1r4aA1 ASP 67 HB3 -0.01 0.07 0.13 -0.04 2.70 2.84 1r4aA1 LEU 68 H -0.06 0.48 0.23 -0.55 8.37 8.48 1r4aA1 LEU 68 HA 0.16 0.14 1.03 -0.75 4.35 4.93 1r4aA1 LEU 68 HB2 -0.19 -0.02 0.12 -0.04 1.64 1.51 1r4aA1 LEU 68 HB3 0.16 0.09 0.04 -0.04 1.64 1.89 1r4aA1 LEU 68 HG -0.23 0.01 -0.08 -0.04 1.64 1.30 1r4aA1 LEU 68 HD13 -0.51 0.01 -0.02 -0.04 0.93 0.37 1r4aA1 LEU 68 HD23 -0.35 0.00 -0.19 -0.04 0.89 0.31 1r4aA1 GLY 69 H 0.22 0.52 0.35 -0.55 8.43 8.97 1r4aA1 GLY 69 HA2 0.16 -0.19 0.49 -0.51 4.01 3.95 1r4aA1 GLY 69 HA3 0.16 0.34 0.52 -0.51 4.01 4.53 1r4aA1 GLY 70 H 0.16 -0.10 0.20 -0.55 8.43 8.15 1r4aA1 GLY 70 HA2 0.30 0.33 0.84 -0.51 4.01 4.96 1r4aA1 GLY 70 HA3 0.31 0.15 0.30 -0.51 4.01 4.26 1r4aA1 GLN 71 H 0.05 0.06 0.00 -0.55 8.47 8.04 1r4aA1 GLN 71 HA -0.01 0.04 0.55 -0.75 4.36 4.18 1r4aA1 GLN 71 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 1r4aA1 GLN 71 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1r4aA1 GLN 71 HG2 0.04 -0.06 0.05 -0.04 2.40 2.38 1r4aA1 GLN 71 HG3 0.02 0.01 -0.06 -0.04 2.39 2.32 1r4aA1 GLN 71 HE21 0.03 0.07 -0.05 -0.04 6.97 6.98 1r4aA1 GLN 71 HE22 0.04 -0.11 -0.06 -0.04 7.69 7.52 1r4aA1 THR 72 H -0.05 0.10 0.19 -0.55 8.28 7.98 1r4aA1 THR 72 HA -0.14 0.12 0.37 -0.75 4.39 3.98 1r4aA1 THR 72 HB -0.05 -0.09 0.17 -0.04 4.32 4.31 1r4aA1 THR 72 HG23 -0.08 0.03 -0.05 -0.04 1.22 1.09 1r4aA1 SER 73 H -0.05 0.06 -0.01 -0.55 8.46 7.91 1r4aA1 SER 73 HA -0.10 0.10 0.37 -0.75 4.49 4.11 1r4aA1 SER 73 HB2 0.01 0.07 0.07 -0.04 3.95 4.05 1r4aA1 SER 73 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.95 1r4aA1 ILE 74 H -0.07 0.15 -0.37 -0.55 8.25 7.40 1r4aA1 ILE 74 HA 0.04 0.22 0.89 -0.75 4.18 4.57 1r4aA1 ILE 74 HB 0.17 0.04 0.05 -0.04 1.89 2.10 1r4aA1 ILE 74 HG12 0.00 -0.13 -0.10 -0.04 1.49 1.23 1r4aA1 ILE 74 HG13 -0.02 0.21 -0.23 -0.04 1.21 1.13 1r4aA1 ILE 74 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.88 1r4aA1 ILE 74 HD13 0.11 -0.07 -0.05 -0.04 0.88 0.83 1r4aA1 ARG 75 H -0.34 0.36 -0.09 -0.55 8.46 7.84 1r4aA1 ARG 75 HA -1.44 0.06 0.39 -0.75 4.34 2.60 1r4aA1 ARG 75 HB2 -0.51 0.15 0.11 -0.04 1.90 1.61 1r4aA1 ARG 75 HB3 -0.67 -0.01 -0.05 -0.04 1.80 1.03 1r4aA1 ARG 75 HG2 -2.83 -0.06 0.03 -0.04 1.67 -1.23 1r4aA1 ARG 75 HG3 -1.12 0.04 0.02 -0.04 1.67 0.57 1r4aA1 ARG 75 HD2 -0.40 0.01 -0.02 -0.04 3.22 2.76 1r4aA1 ARG 75 HD3 -0.37 -0.08 -0.03 -0.04 3.22 2.69 1r4aA1 PRO 76 HA -0.28 0.04 0.40 -0.51 4.44 4.09 1r4aA1 PRO 76 HB2 -0.83 0.07 -0.05 -0.04 2.28 1.44 1r4aA1 PRO 76 HB3 -0.32 0.01 0.08 -0.04 2.02 1.74 1r4aA1 PRO 76 HG2 -0.30 0.04 0.01 -0.04 2.03 1.74 1r4aA1 PRO 76 HG3 -0.27 -0.01 0.01 -0.04 2.03 1.72 1r4aA1 PRO 76 HD2 -0.44 0.18 -0.41 -0.04 3.68 2.97 1r4aA1 PRO 76 HD3 -0.38 0.19 0.08 -0.04 3.65 3.50 1r4aA1 TYR 77 H -0.36 0.50 -0.63 -0.55 8.29 7.25 1r4aA1 TYR 77 HA 0.01 0.13 0.73 -0.75 4.56 4.68 1r4aA1 TYR 77 HB2 0.13 0.15 0.06 -0.04 3.06 3.35 1r4aA1 TYR 77 HB3 0.13 -0.05 0.12 -0.04 2.98 3.14 1r4aA1 TYR 77 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1r4aA1 TYR 77 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 1r4aA1 TRP 78 H 0.05 0.63 -0.15 -0.55 7.97 7.95 1r4aA1 TRP 78 HA 0.03 0.06 0.40 -0.75 4.62 4.36 1r4aA1 TRP 78 HB2 0.03 0.05 0.14 -0.04 3.23 3.41 1r4aA1 TRP 78 HB3 0.15 -0.03 -0.05 -0.04 3.23 3.26 1r4aA1 TRP 78 HD1 -0.01 -0.02 -0.04 -0.04 7.22 7.11 1r4aA1 TRP 78 HE1 0.02 0.23 -0.17 -0.04 10.20 10.23 1r4aA1 TRP 78 HE3 0.14 0.04 -0.01 -0.04 7.59 7.71 1r4aA1 TRP 78 HZ2 0.02 0.13 -0.02 -0.04 7.44 7.53 1r4aA1 TRP 78 HZ3 0.16 -0.02 -0.05 -0.04 7.13 7.18 1r4aA1 TRP 78 HH2 0.06 -0.14 -0.18 -0.04 7.19 6.89 1r4aA1 ARG 79 H -0.07 0.21 -0.17 -0.55 8.46 7.88 1r4aA1 ARG 79 HA -2.24 0.04 0.29 -0.75 4.34 1.67 1r4aA1 ARG 79 HB2 -0.23 -0.02 0.09 -0.04 1.90 1.71 1r4aA1 ARG 79 HB3 -0.17 0.01 0.07 -0.04 1.80 1.68 1r4aA1 ARG 79 HG2 -0.06 0.09 -0.02 -0.04 1.67 1.65 1r4aA1 ARG 79 HG3 -0.09 0.01 -0.20 -0.04 1.67 1.35 1r4aA1 ARG 79 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1r4aA1 ARG 79 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 1r4aA1 CYS 80 H -0.02 0.36 -0.73 -0.55 8.50 7.56 1r4aA1 CYS 80 HA -0.16 0.04 0.43 -0.75 4.58 4.13 1r4aA1 CYS 80 HB2 -0.18 0.23 0.08 -0.04 2.97 3.06 1r4aA1 CYS 80 HB3 -0.35 -0.04 0.08 -0.04 2.97 2.62 1r4aA1 TYR 81 H 0.03 0.52 -0.21 -0.55 8.29 8.08 1r4aA1 TYR 81 HA -0.32 0.19 0.86 -0.75 4.56 4.53 1r4aA1 TYR 81 HB2 -0.22 0.05 -0.01 -0.04 3.06 2.84 1r4aA1 TYR 81 HB3 -0.69 -0.01 0.07 -0.04 2.98 2.31 1r4aA1 TYR 81 HD2 -0.58 0.13 0.03 -0.04 7.15 6.69 1r4aA1 TYR 81 HE2 -0.18 0.04 -0.07 -0.04 6.85 6.59 1r4aA1 TYR 82 H -0.07 0.23 -0.20 -0.55 8.29 7.69 1r4aA1 TYR 82 HA -0.08 0.07 0.26 -0.75 4.56 4.05 1r4aA1 TYR 82 HB2 -0.02 0.06 0.02 -0.04 3.06 3.08 1r4aA1 TYR 82 HB3 -0.03 -0.03 -0.08 -0.04 2.98 2.80 1r4aA1 TYR 82 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.96 1r4aA1 TYR 82 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 1r4aA1 SER 83 H -0.01 0.06 -0.43 -0.55 8.46 7.53 1r4aA1 SER 83 HA 0.01 -0.04 0.40 -0.75 4.49 4.10 1r4aA1 SER 83 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.89 1r4aA1 SER 83 HB3 -0.07 0.05 -0.01 -0.04 3.93 3.86 1r4aA1 ASN 84 H -0.00 0.06 0.20 -0.55 8.53 8.25 1r4aA1 ASN 84 HA 0.00 0.02 0.35 -0.75 4.76 4.37 1r4aA1 ASN 84 HB2 -0.01 0.14 -0.07 -0.04 2.88 2.90 1r4aA1 ASN 84 HB3 0.01 -0.02 0.18 -0.04 2.79 2.92 1r4aA1 ASN 84 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 1r4aA1 ASN 84 HD22 -0.01 0.07 -0.18 -0.04 7.74 7.58 1r4aA1 THR 85 H -0.01 0.27 -0.10 -0.55 8.28 7.88 1r4aA1 THR 85 HA -0.01 0.14 0.80 -0.75 4.39 4.56 1r4aA1 THR 85 HB -0.07 0.00 0.08 -0.04 4.32 4.29 1r4aA1 THR 85 HG23 -0.07 -0.06 -0.11 -0.04 1.22 0.94 1r4aA1 ASP 86 H 0.04 0.45 0.38 -0.55 8.40 8.72 1r4aA1 ASP 86 HA 0.02 0.16 0.67 -0.75 4.63 4.72 1r4aA1 ASP 86 HB2 0.09 -0.03 0.14 -0.04 2.71 2.87 1r4aA1 ASP 86 HB3 0.07 -0.00 0.00 -0.04 2.70 2.72 1r4aA1 ALA 87 H 0.01 0.25 0.23 -0.55 8.40 8.34 1r4aA1 ALA 87 HA 0.00 0.22 0.68 -0.75 4.34 4.49 1r4aA1 ALA 87 HB3 0.02 0.00 -0.09 -0.04 1.41 1.30 1r4aA1 VAL 88 H -0.00 0.67 0.27 -0.55 8.24 8.63 1r4aA1 VAL 88 HA -0.09 0.25 1.14 -0.75 4.13 4.68 1r4aA1 VAL 88 HB -0.08 0.02 0.11 -0.04 2.12 2.12 1r4aA1 VAL 88 HG13 -0.12 -0.02 -0.27 -0.04 0.97 0.52 1r4aA1 VAL 88 HG23 -0.18 0.01 -0.19 -0.04 0.95 0.55 1r4aA1 ILE 89 H -0.13 0.42 0.17 -0.55 8.25 8.17 1r4aA1 ILE 89 HA -0.18 0.26 0.83 -0.75 4.18 4.34 1r4aA1 ILE 89 HB -0.30 -0.05 0.15 -0.04 1.89 1.65 1r4aA1 ILE 89 HG12 -0.24 0.02 -0.12 -0.04 1.49 1.11 1r4aA1 ILE 89 HG13 -0.16 -0.01 -0.17 -0.04 1.21 0.83 1r4aA1 ILE 89 HG23 -1.13 -0.02 -0.18 -0.04 0.93 -0.44 1r4aA1 ILE 89 HD13 -0.22 -0.01 -0.15 -0.04 0.88 0.46 1r4aA1 TYR 90 H 0.02 0.59 0.24 -0.55 8.29 8.59 1r4aA1 TYR 90 HA -0.17 0.20 0.84 -0.75 4.56 4.68 1r4aA1 TYR 90 HB2 -0.10 0.07 -0.06 -0.04 3.06 2.93 1r4aA1 TYR 90 HB3 -0.05 -0.07 0.11 -0.04 2.98 2.93 1r4aA1 TYR 90 HD2 -0.12 -0.04 -0.18 -0.04 7.15 6.77 1r4aA1 TYR 90 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 1r4aA1 VAL 91 H -0.28 0.68 0.33 -0.55 8.24 8.42 1r4aA1 VAL 91 HA -0.05 0.10 0.72 -0.75 4.13 4.15 1r4aA1 VAL 91 HB -0.14 -0.03 0.02 -0.04 2.12 1.92 1r4aA1 VAL 91 HG13 -0.01 -0.06 -0.38 -0.04 0.97 0.48 1r4aA1 VAL 91 HG23 -0.17 0.03 -0.13 -0.04 0.95 0.64 1r4aA1 VAL 92 H -0.01 0.58 0.35 -0.55 8.24 8.62 1r4aA1 VAL 92 HA -0.11 0.11 1.00 -0.75 4.13 4.37 1r4aA1 VAL 92 HB 0.01 0.00 0.01 -0.04 2.12 2.10 1r4aA1 VAL 92 HG13 -0.00 0.01 -0.23 -0.04 0.97 0.70 1r4aA1 VAL 92 HG23 -0.09 0.02 -0.29 -0.04 0.95 0.55 1r4aA1 ASP 93 H -0.03 0.14 0.09 -0.55 8.40 8.06 1r4aA1 ASP 93 HA 0.00 0.10 0.52 -0.75 4.63 4.50 1r4aA1 ASP 93 HB2 -0.00 0.05 0.05 -0.04 2.71 2.76 1r4aA1 ASP 93 HB3 -0.00 -0.01 0.14 -0.04 2.70 2.78 1r4aA1 SER 94 H 0.01 0.48 0.29 -0.55 8.46 8.70 1r4aA1 SER 94 HA 0.01 0.08 0.35 -0.75 4.49 4.17 1r4aA1 SER 94 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1r4aA1 SER 94 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1r4aA1 CYS 95 H 0.01 0.05 -0.11 -0.55 8.50 7.90 1r4aA1 CYS 95 HA 0.00 0.28 0.58 -0.75 4.58 4.69 1r4aA1 CYS 95 HB2 0.01 -0.03 -0.01 -0.04 2.97 2.89 1r4aA1 CYS 95 HB3 0.00 0.04 0.00 -0.04 2.97 2.98 1r4aA1 ASP 96 H 0.00 0.11 -0.35 -0.55 8.40 7.61 1r4aA1 ASP 96 HA 0.00 0.06 0.46 -0.75 4.63 4.40 1r4aA1 ASP 96 HB2 0.00 -0.01 0.06 -0.04 2.71 2.73 1r4aA1 ASP 96 HB3 0.00 0.09 0.14 -0.04 2.70 2.90 1r4aA1 ARG 97 H 0.00 0.50 0.30 -0.55 8.46 8.71 1r4aA1 ARG 97 HA 0.00 0.11 0.42 -0.75 4.34 4.11 1r4aA1 ARG 97 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 1r4aA1 ARG 97 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1r4aA1 ARG 97 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1r4aA1 ARG 97 HG3 0.00 0.16 0.06 -0.04 1.67 1.85 1r4aA1 ARG 97 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 1r4aA1 ARG 97 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1r4aA1 ASP 98 H 0.00 0.08 -0.07 -0.55 8.40 7.87 1r4aA1 ASP 98 HA 0.00 0.14 0.46 -0.75 4.63 4.48 1r4aA1 ASP 98 HB2 0.00 -0.05 0.07 -0.04 2.71 2.68 1r4aA1 ASP 98 HB3 0.00 0.04 0.00 -0.04 2.70 2.70 1r4aA1 ARG 99 H 0.00 0.13 -0.33 -0.55 8.46 7.71 1r4aA1 ARG 99 HA 0.01 0.25 1.03 -0.75 4.34 4.87 1r4aA1 ARG 99 HB2 0.01 0.03 0.06 -0.04 1.90 1.95 1r4aA1 ARG 99 HB3 0.01 -0.06 0.20 -0.04 1.80 1.92 1r4aA1 ARG 99 HG2 0.00 0.08 -0.05 -0.04 1.67 1.66 1r4aA1 ARG 99 HG3 0.00 -0.03 -0.11 -0.04 1.67 1.49 1r4aA1 ARG 99 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 1r4aA1 ARG 99 HD3 0.00 0.03 0.00 -0.04 3.22 3.22 1r4aA1 ILE 100 H 0.01 0.40 -0.23 -0.55 8.25 7.88 1r4aA1 ILE 100 HA 0.02 0.04 0.48 -0.75 4.18 3.97 1r4aA1 ILE 100 HB 0.01 0.12 0.09 -0.04 1.89 2.07 1r4aA1 ILE 100 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.43 1r4aA1 ILE 100 HG13 0.02 -0.02 -0.00 -0.04 1.21 1.16 1r4aA1 ILE 100 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 1r4aA1 ILE 100 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 1r4aA1 GLY 101 H 0.01 0.19 -0.19 -0.55 8.43 7.90 1r4aA1 GLY 101 HA2 0.01 0.18 0.39 -0.51 4.01 4.08 1r4aA1 GLY 101 HA3 0.01 0.10 0.27 -0.51 4.01 3.87 1r4aA1 ILE 102 H 0.02 0.14 -0.38 -0.55 8.25 7.48 1r4aA1 ILE 102 HA 0.02 0.11 0.53 -0.75 4.18 4.09 1r4aA1 ILE 102 HB 0.02 0.11 0.13 -0.04 1.89 2.11 1r4aA1 ILE 102 HG12 0.00 0.04 0.02 -0.04 1.49 1.52 1r4aA1 ILE 102 HG13 0.01 -0.04 0.04 -0.04 1.21 1.18 1r4aA1 ILE 102 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 1r4aA1 ILE 102 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.87 1r4aA1 SER 103 H 0.05 0.35 -0.12 -0.55 8.46 8.20 1r4aA1 SER 103 HA 0.18 -0.05 0.41 -0.75 4.49 4.28 1r4aA1 SER 103 HB2 0.08 0.23 0.17 -0.04 3.95 4.39 1r4aA1 SER 103 HB3 0.18 0.00 0.01 -0.04 3.93 4.07 1r4aA1 LYS 104 H 0.06 0.33 -0.46 -0.55 8.42 7.79 1r4aA1 LYS 104 HA 0.03 0.05 0.40 -0.75 4.32 4.05 1r4aA1 LYS 104 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 1r4aA1 LYS 104 HB3 0.01 0.10 0.11 -0.04 1.79 1.97 1r4aA1 LYS 104 HG2 -0.03 -0.09 -0.11 -0.04 1.46 1.20 1r4aA1 LYS 104 HG3 -0.04 0.14 0.09 -0.04 1.46 1.61 1r4aA1 LYS 104 HD2 -0.02 0.44 0.12 -0.04 1.69 2.19 1r4aA1 LYS 104 HD3 -0.02 -0.10 -0.01 -0.04 1.68 1.52 1r4aA1 LYS 104 HE2 -0.04 -0.06 -0.10 -0.04 2.99 2.75 1r4aA1 LYS 104 HE3 -0.05 0.08 -0.50 -0.04 2.99 2.48 1r4aA1 SER 105 H 0.03 0.33 -0.12 -0.55 8.46 8.15 1r4aA1 SER 105 HA 0.01 0.04 0.38 -0.75 4.49 4.16 1r4aA1 SER 105 HB2 0.03 0.09 0.19 -0.04 3.95 4.22 1r4aA1 SER 105 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 1r4aA1 GLU 106 H 0.11 0.46 -0.22 -0.55 8.60 8.39 1r4aA1 GLU 106 HA 0.13 0.02 0.41 -0.75 4.29 4.09 1r4aA1 GLU 106 HB2 0.38 0.10 0.13 -0.04 2.09 2.66 1r4aA1 GLU 106 HB3 0.56 -0.04 -0.01 -0.04 1.99 2.46 1r4aA1 GLU 106 HG2 0.10 0.11 0.02 -0.04 2.34 2.53 1r4aA1 GLU 106 HG3 0.18 -0.08 -0.02 -0.04 2.34 2.38 1r4aA1 LEU 107 H 0.06 0.56 -0.06 -0.55 8.37 8.38 1r4aA1 LEU 107 HA -0.34 -0.04 0.35 -0.75 4.35 3.57 1r4aA1 LEU 107 HB2 -0.44 -0.03 0.09 -0.04 1.64 1.22 1r4aA1 LEU 107 HB3 -0.15 0.14 0.13 -0.04 1.64 1.72 1r4aA1 LEU 107 HG -0.27 0.05 -0.18 -0.04 1.64 1.20 1r4aA1 LEU 107 HD13 -0.81 -0.03 -0.04 -0.04 0.93 0.01 1r4aA1 LEU 107 HD23 -0.23 0.00 -0.09 -0.04 0.89 0.53 1r4aA1 VAL 108 H -0.04 0.68 -0.14 -0.55 8.24 8.20 1r4aA1 VAL 108 HA -0.07 0.05 0.39 -0.75 4.13 3.75 1r4aA1 VAL 108 HB -0.01 0.07 0.09 -0.04 2.12 2.22 1r4aA1 VAL 108 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1r4aA1 VAL 108 HG23 -0.04 0.06 -0.01 -0.04 0.95 0.91 1r4aA1 ALA 109 H 0.02 0.45 -0.20 -0.55 8.40 8.13 1r4aA1 ALA 109 HA 0.02 0.01 0.43 -0.75 4.34 4.05 1r4aA1 ALA 109 HB3 0.06 0.01 0.12 -0.04 1.41 1.57 1r4aA1 MET 110 H 0.05 0.52 -0.06 -0.55 8.47 8.43 1r4aA1 MET 110 HA 0.14 -0.02 0.42 -0.75 4.52 4.30 1r4aA1 MET 110 HB2 -0.23 -0.03 0.01 -0.04 2.15 1.86 1r4aA1 MET 110 HB3 0.15 -0.06 0.06 -0.04 2.03 2.14 1r4aA1 MET 110 HG2 -0.11 0.13 0.12 -0.04 2.63 2.73 1r4aA1 MET 110 HG3 -0.17 0.12 -0.15 -0.04 2.56 2.32 1r4aA1 MET 110 HE3 -0.02 -0.04 -0.17 -0.04 2.10 1.83 1r4aA1 LEU 111 H -0.06 0.39 -0.35 -0.55 8.37 7.80 1r4aA1 LEU 111 HA -0.08 0.09 0.39 -0.75 4.35 3.99 1r4aA1 LEU 111 HB2 -0.07 0.08 0.07 -0.04 1.64 1.68 1r4aA1 LEU 111 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.55 1r4aA1 LEU 111 HG -0.15 0.18 0.02 -0.04 1.64 1.65 1r4aA1 LEU 111 HD13 -0.12 -0.03 -0.08 -0.04 0.93 0.66 1r4aA1 LEU 111 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 1r4aA1 GLU 112 H -0.00 0.34 -0.39 -0.55 8.60 7.99 1r4aA1 GLU 112 HA -0.00 0.07 0.50 -0.75 4.29 4.10 1r4aA1 GLU 112 HB2 0.02 0.12 0.10 -0.04 2.09 2.28 1r4aA1 GLU 112 HB3 0.01 -0.11 0.05 -0.04 1.99 1.90 1r4aA1 GLU 112 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.24 1r4aA1 GLU 112 HG3 -0.01 0.26 0.08 -0.04 2.34 2.63 1r4aA1 GLU 113 H 0.03 0.24 -0.32 -0.55 8.60 8.00 1r4aA1 GLU 113 HA 0.06 -0.09 0.40 -0.75 4.29 3.91 1r4aA1 GLU 113 HB2 0.12 0.12 0.21 -0.04 2.09 2.50 1r4aA1 GLU 113 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 1r4aA1 GLU 113 HG2 0.58 -0.01 0.04 -0.04 2.34 2.91 1r4aA1 GLU 113 HG3 0.20 -0.16 0.01 -0.04 2.34 2.35 1r4aA1 GLU 114 H 0.04 0.10 0.23 -0.55 8.60 8.41 1r4aA1 GLU 114 HA 0.01 0.18 0.46 -0.75 4.29 4.19 1r4aA1 GLU 114 HB2 0.02 0.06 0.18 -0.04 2.09 2.31 1r4aA1 GLU 114 HB3 0.02 -0.06 0.12 -0.04 1.99 2.04 1r4aA1 GLU 114 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1r4aA1 GLU 114 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 1r4aA1 GLU 115 H 0.05 0.05 -0.25 -0.55 8.60 7.91 1r4aA1 GLU 115 HA 0.01 0.15 0.66 -0.75 4.29 4.37 1r4aA1 GLU 115 HB2 0.10 -0.02 -0.06 -0.04 2.09 2.06 1r4aA1 GLU 115 HB3 0.04 0.07 -0.05 -0.04 1.99 2.01 1r4aA1 GLU 115 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1r4aA1 GLU 115 HG3 0.03 -0.06 -0.06 -0.04 2.34 2.21 1r4aA1 LEU 116 H -0.01 0.37 -0.38 -0.55 8.37 7.81 1r4aA1 LEU 116 HA -0.07 0.21 0.84 -0.75 4.35 4.58 1r4aA1 LEU 116 HB2 -0.12 0.23 0.02 -0.04 1.64 1.74 1r4aA1 LEU 116 HB3 -0.15 0.00 0.04 -0.04 1.64 1.49 1r4aA1 LEU 116 HG -0.28 -0.14 -0.16 -0.04 1.64 1.02 1r4aA1 LEU 116 HD13 -0.75 0.03 -0.07 -0.04 0.93 0.10 1r4aA1 LEU 116 HD23 -0.24 0.02 -0.07 -0.04 0.89 0.57 1r4aA1 ARG 117 H -0.01 0.15 -0.27 -0.55 8.46 7.77 1r4aA1 ARG 117 HA -0.01 0.12 0.33 -0.75 4.34 4.03 1r4aA1 ARG 117 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.90 1r4aA1 ARG 117 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 1r4aA1 ARG 117 HG2 0.00 0.08 0.18 -0.04 1.67 1.89 1r4aA1 ARG 117 HG3 0.00 -0.08 0.11 -0.04 1.67 1.66 1r4aA1 ARG 117 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 1r4aA1 ARG 117 HD3 -0.00 0.13 -0.02 -0.04 3.22 3.28 1r4aA1 LYS 118 H -0.01 0.04 -0.25 -0.55 8.42 7.66 1r4aA1 LYS 118 HA 0.01 0.21 0.78 -0.75 4.32 4.56 1r4aA1 LYS 118 HB2 0.00 -0.01 0.04 -0.04 1.87 1.85 1r4aA1 LYS 118 HB3 0.00 0.00 0.13 -0.04 1.79 1.89 1r4aA1 LYS 118 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 1r4aA1 LYS 118 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1r4aA1 LYS 118 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1r4aA1 LYS 118 HD3 0.01 0.17 -0.06 -0.04 1.68 1.75 1r4aA1 LYS 118 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1r4aA1 LYS 118 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1r4aA1 ALA 119 H -0.02 0.30 -0.31 -0.55 8.40 7.83 1r4aA1 ALA 119 HA 0.00 0.26 0.57 -0.75 4.34 4.42 1r4aA1 ALA 119 HB3 -0.04 0.01 -0.11 -0.04 1.41 1.22 1r4aA1 ILE 120 H 0.03 0.31 0.39 -0.55 8.25 8.43 1r4aA1 ILE 120 HA 0.10 0.21 0.92 -0.75 4.18 4.67 1r4aA1 ILE 120 HB 0.19 0.06 0.10 -0.04 1.89 2.20 1r4aA1 ILE 120 HG12 0.04 0.08 0.11 -0.04 1.49 1.68 1r4aA1 ILE 120 HG13 0.15 -0.14 -0.24 -0.04 1.21 0.94 1r4aA1 ILE 120 HG23 0.01 0.03 0.01 -0.04 0.93 0.94 1r4aA1 ILE 120 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 1r4aA1 LEU 121 H 0.25 0.57 0.33 -0.55 8.37 8.98 1r4aA1 LEU 121 HA 0.10 0.16 1.07 -0.75 4.35 4.92 1r4aA1 LEU 121 HB2 0.03 0.08 -0.03 -0.04 1.64 1.68 1r4aA1 LEU 121 HB3 0.19 0.02 0.13 -0.04 1.64 1.94 1r4aA1 LEU 121 HG 0.09 -0.12 -0.40 -0.04 1.64 1.17 1r4aA1 LEU 121 HD13 -0.06 0.03 -0.03 -0.04 0.93 0.83 1r4aA1 LEU 121 HD23 -0.14 -0.00 -0.11 -0.04 0.89 0.59 1r4aA1 VAL 122 H 0.13 0.63 0.29 -0.55 8.24 8.74 1r4aA1 VAL 122 HA 0.19 0.20 1.03 -0.75 4.13 4.80 1r4aA1 VAL 122 HB 0.16 -0.09 0.09 -0.04 2.12 2.24 1r4aA1 VAL 122 HG13 0.42 -0.01 -0.15 -0.04 0.97 1.19 1r4aA1 VAL 122 HG23 0.49 0.02 -0.25 -0.04 0.95 1.17 1r4aA1 VAL 123 H 0.19 0.56 0.30 -0.55 8.24 8.74 1r4aA1 VAL 123 HA 0.19 0.20 0.95 -0.75 4.13 4.72 1r4aA1 VAL 123 HB 0.12 -0.07 0.14 -0.04 2.12 2.27 1r4aA1 VAL 123 HG13 0.13 0.00 -0.19 -0.04 0.97 0.87 1r4aA1 VAL 123 HG23 0.06 0.02 -0.10 -0.04 0.95 0.89 1r4aA1 PHE 124 H 0.24 0.61 0.20 -0.55 8.34 8.83 1r4aA1 PHE 124 HA 0.08 0.21 0.92 -0.75 4.62 5.08 1r4aA1 PHE 124 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 1r4aA1 PHE 124 HB3 0.00 -0.12 -0.15 -0.04 3.06 2.76 1r4aA1 PHE 124 HD2 0.02 -0.06 -0.56 -0.04 7.28 6.64 1r4aA1 PHE 124 HE2 -0.05 0.03 -0.20 -0.04 7.38 7.11 1r4aA1 PHE 124 HZ -0.12 0.02 -0.17 -0.04 7.32 7.01 1r4aA1 ALA 125 H 0.09 0.97 0.32 -0.55 8.40 9.24 1r4aA1 ALA 125 HA 0.05 0.14 0.67 -0.75 4.34 4.44 1r4aA1 ALA 125 HB3 0.03 -0.01 0.13 -0.04 1.41 1.51 1r4aA1 ASN 126 H 0.06 0.48 0.24 -0.55 8.53 8.77 1r4aA1 ASN 126 HA 0.04 0.04 0.51 -0.75 4.76 4.60 1r4aA1 ASN 126 HB2 0.10 0.04 -0.03 -0.04 2.88 2.95 1r4aA1 ASN 126 HB3 0.04 0.11 -0.01 -0.04 2.79 2.89 1r4aA1 ASN 126 HD21 0.04 -0.17 0.09 -0.04 7.03 6.94 1r4aA1 ASN 126 HD22 0.03 0.59 0.14 -0.04 7.74 8.46 1r4aA1 LYS 127 H 0.02 0.00 0.24 -0.55 8.42 8.13 1r4aA1 LYS 127 HA 0.02 -0.10 0.49 -0.75 4.32 3.98 1r4aA1 LYS 127 HB2 0.01 0.18 0.26 -0.04 1.87 2.28 1r4aA1 LYS 127 HB3 0.01 -0.03 0.33 -0.04 1.79 2.07 1r4aA1 LYS 127 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 1r4aA1 LYS 127 HG3 0.02 0.02 -0.11 -0.04 1.46 1.35 1r4aA1 LYS 127 HD2 0.01 -0.08 0.04 -0.04 1.69 1.62 1r4aA1 LYS 127 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1r4aA1 LYS 127 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.90 1r4aA1 LYS 127 HE3 0.02 0.15 -0.05 -0.04 2.99 3.07 1r4aA1 GLN 128 H 0.01 0.64 0.16 -0.55 8.47 8.73 1r4aA1 GLN 128 HA 0.01 0.16 0.44 -0.75 4.36 4.21 1r4aA1 GLN 128 HB2 -0.00 -0.01 -0.05 -0.04 2.15 2.06 1r4aA1 GLN 128 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1r4aA1 GLN 128 HG2 0.01 0.19 0.04 -0.04 2.40 2.60 1r4aA1 GLN 128 HG3 -0.00 -0.14 0.07 -0.04 2.39 2.27 1r4aA1 GLN 128 HE21 0.00 0.58 0.00 -0.04 6.97 7.51 1r4aA1 GLN 128 HE22 0.01 -0.06 -0.09 -0.04 7.69 7.50 1r4aA1 ASP 129 H 0.01 -0.12 -0.64 -0.55 8.40 7.09 1r4aA1 ASP 129 HA 0.00 0.22 0.59 -0.75 4.63 4.69 1r4aA1 ASP 129 HB2 0.01 0.07 0.09 -0.04 2.71 2.83 1r4aA1 ASP 129 HB3 0.01 -0.02 0.01 -0.04 2.70 2.65 1r4aA1 MET 130 H 0.01 0.42 -0.22 -0.55 8.47 8.12 1r4aA1 MET 130 HA 0.00 0.13 0.77 -0.75 4.52 4.67 1r4aA1 MET 130 HB2 0.01 0.08 0.20 -0.04 2.15 2.39 1r4aA1 MET 130 HB3 0.01 -0.05 0.05 -0.04 2.03 1.99 1r4aA1 MET 130 HG2 0.01 -0.08 0.06 -0.04 2.63 2.58 1r4aA1 MET 130 HG3 0.01 -0.01 0.06 -0.04 2.56 2.57 1r4aA1 MET 130 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1r4aA1 GLU 131 H 0.00 0.19 0.15 -0.55 8.60 8.39 1r4aA1 GLU 131 HA 0.00 0.12 0.24 -0.75 4.29 3.90 1r4aA1 GLU 131 HB2 0.00 -0.01 0.16 -0.04 2.09 2.20 1r4aA1 GLU 131 HB3 0.00 0.01 -0.01 -0.04 1.99 1.94 1r4aA1 GLU 131 HG2 0.00 0.03 0.11 -0.04 2.34 2.44 1r4aA1 GLU 131 HG3 0.00 0.02 0.06 -0.04 2.34 2.38 1r4aA1 GLN 132 H 0.00 -0.08 -0.65 -0.55 8.47 7.20 1r4aA1 GLN 132 HA 0.00 0.28 0.90 -0.75 4.36 4.78 1r4aA1 GLN 132 HB2 0.00 -0.08 0.01 -0.04 2.15 2.04 1r4aA1 GLN 132 HB3 0.00 0.01 0.13 -0.04 2.02 2.12 1r4aA1 GLN 132 HG2 0.00 -0.07 -0.16 -0.04 2.40 2.12 1r4aA1 GLN 132 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 1r4aA1 GLN 132 HE21 0.00 0.01 -0.03 -0.04 6.97 6.90 1r4aA1 GLN 132 HE22 0.00 -0.05 -0.23 -0.04 7.69 7.36 1r4aA1 ALA 133 H 0.00 0.65 -0.08 -0.55 8.40 8.42 1r4aA1 ALA 133 HA 0.00 -0.10 0.12 -0.75 4.34 3.61 1r4aA1 ALA 133 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1r4aA1 MET 134 H 0.00 0.34 0.10 -0.55 8.47 8.37 1r4aA1 MET 134 HA 0.00 0.10 0.50 -0.75 4.52 4.37 1r4aA1 MET 134 HB2 0.00 -0.12 0.11 -0.04 2.15 2.10 1r4aA1 MET 134 HB3 0.00 0.03 0.12 -0.04 2.03 2.15 1r4aA1 MET 134 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1r4aA1 MET 134 HG3 0.00 0.20 0.26 -0.04 2.56 2.98 1r4aA1 MET 134 HE3 0.01 -0.03 -0.16 -0.04 2.10 1.88 1r4aA1 THR 135 H -0.00 0.08 0.17 -0.55 8.28 7.97 1r4aA1 THR 135 HA -0.00 0.30 0.67 -0.75 4.39 4.61 1r4aA1 THR 135 HB -0.01 -0.03 0.10 -0.04 4.32 4.35 1r4aA1 THR 135 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1r4aA1 PRO 136 HA -0.00 0.07 0.34 -0.51 4.44 4.34 1r4aA1 PRO 136 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1r4aA1 PRO 136 HB3 -0.03 0.07 -0.04 -0.04 2.02 1.97 1r4aA1 PRO 136 HG2 -0.03 0.06 0.05 -0.04 2.03 2.08 1r4aA1 PRO 136 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 1r4aA1 PRO 136 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1r4aA1 PRO 136 HD3 -0.01 0.27 0.23 -0.04 3.65 4.11 1r4aA1 SER 137 H -0.01 0.11 -0.30 -0.55 8.46 7.72 1r4aA1 SER 137 HA 0.01 0.12 0.42 -0.75 4.49 4.28 1r4aA1 SER 137 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1r4aA1 SER 137 HB3 0.00 0.07 -0.01 -0.04 3.93 3.95 1r4aA1 GLU 138 H -0.00 0.08 -0.20 -0.55 8.60 7.93 1r4aA1 GLU 138 HA -0.00 0.08 0.43 -0.75 4.29 4.05 1r4aA1 GLU 138 HB2 -0.00 0.09 0.20 -0.04 2.09 2.34 1r4aA1 GLU 138 HB3 -0.00 0.04 0.00 -0.04 1.99 1.99 1r4aA1 GLU 138 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 1r4aA1 GLU 138 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.31 1r4aA1 MET 139 H -0.00 0.53 -0.13 -0.55 8.47 8.32 1r4aA1 MET 139 HA -0.00 0.03 0.32 -0.75 4.52 4.12 1r4aA1 MET 139 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 1r4aA1 MET 139 HB3 0.00 0.05 0.01 -0.04 2.03 2.06 1r4aA1 MET 139 HG2 0.01 0.01 -0.24 -0.04 2.63 2.37 1r4aA1 MET 139 HG3 0.01 -0.01 -0.07 -0.04 2.56 2.44 1r4aA1 MET 139 HE3 0.05 0.01 -0.20 -0.04 2.10 1.91 1r4aA1 ALA 140 H -0.01 0.66 -0.15 -0.55 8.40 8.35 1r4aA1 ALA 140 HA -0.09 -0.01 0.32 -0.75 4.34 3.80 1r4aA1 ALA 140 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1r4aA1 ASN 141 H -0.02 0.50 -0.21 -0.55 8.53 8.26 1r4aA1 ASN 141 HA -0.04 0.02 0.48 -0.75 4.76 4.48 1r4aA1 ASN 141 HB2 -0.01 0.10 0.14 -0.04 2.88 3.07 1r4aA1 ASN 141 HB3 -0.01 -0.02 0.00 -0.04 2.79 2.72 1r4aA1 ASN 141 HD21 0.01 -0.10 -0.00 -0.04 7.03 6.90 1r4aA1 ASN 141 HD22 -0.00 0.13 0.02 -0.04 7.74 7.84 1r4aA1 ALA 142 H -0.02 0.47 -0.12 -0.55 8.40 8.19 1r4aA1 ALA 142 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1r4aA1 ALA 142 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1r4aA1 LEU 143 H -0.05 0.45 -0.27 -0.55 8.37 7.95 1r4aA1 LEU 143 HA -0.04 0.07 0.55 -0.75 4.35 4.18 1r4aA1 LEU 143 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 1r4aA1 LEU 143 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.48 1r4aA1 LEU 143 HG -0.01 0.07 -0.08 -0.04 1.64 1.59 1r4aA1 LEU 143 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 1r4aA1 LEU 143 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1r4aA1 GLY 144 H -0.09 0.23 -0.47 -0.55 8.43 7.56 1r4aA1 GLY 144 HA2 -0.08 0.05 0.28 -0.51 4.01 3.74 1r4aA1 GLY 144 HA3 -0.10 0.10 0.46 -0.51 4.01 3.97 1r4aA1 LEU 145 H -0.26 0.42 -0.03 -0.55 8.37 7.95 1r4aA1 LEU 145 HA -0.68 0.11 0.39 -0.75 4.35 3.41 1r4aA1 LEU 145 HB2 -0.67 -0.00 0.02 -0.04 1.64 0.94 1r4aA1 LEU 145 HB3 -2.48 -0.02 -0.05 -0.04 1.64 -0.94 1r4aA1 LEU 145 HG -0.35 0.04 -0.01 -0.04 1.64 1.27 1r4aA1 LEU 145 HD13 -0.47 -0.03 -0.11 -0.04 0.93 0.28 1r4aA1 LEU 145 HD23 -0.51 0.02 -0.18 -0.04 0.89 0.18 1r4aA1 PRO 146 HA 0.29 0.08 0.37 -0.51 4.44 4.67 1r4aA1 PRO 146 HB2 0.03 0.05 -0.08 -0.04 2.28 2.24 1r4aA1 PRO 146 HB3 0.08 0.01 0.06 -0.04 2.02 2.14 1r4aA1 PRO 146 HG2 0.01 0.01 -0.05 -0.04 2.03 1.96 1r4aA1 PRO 146 HG3 0.09 -0.00 -0.07 -0.04 2.03 2.01 1r4aA1 PRO 146 HD2 -0.08 0.08 -0.05 -0.04 3.68 3.59 1r4aA1 PRO 146 HD3 -0.14 0.12 -0.08 -0.04 3.65 3.50 1r4aA1 ALA 147 H -0.06 0.28 -0.83 -0.55 8.40 7.24 1r4aA1 ALA 147 HA 0.05 0.19 0.85 -0.75 4.34 4.68 1r4aA1 ALA 147 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38 1r4aA1 LEU 148 H 0.01 0.47 -0.13 -0.55 8.37 8.18 1r4aA1 LEU 148 HA -0.01 0.02 0.44 -0.75 4.35 4.04 1r4aA1 LEU 148 HB2 -0.11 0.15 0.16 -0.04 1.64 1.80 1r4aA1 LEU 148 HB3 0.23 -0.03 -0.10 -0.04 1.64 1.69 1r4aA1 LEU 148 HG -0.34 -0.06 -0.07 -0.04 1.64 1.13 1r4aA1 LEU 148 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 1r4aA1 LEU 148 HD23 -0.34 -0.03 -0.05 -0.04 0.89 0.42 1r4aA1 LYS 149 H 0.04 0.19 0.19 -0.55 8.42 8.29 1r4aA1 LYS 149 HA 0.09 0.12 1.00 -0.75 4.32 4.78 1r4aA1 LYS 149 HB2 0.04 -0.02 -0.01 -0.04 1.87 1.83 1r4aA1 LYS 149 HB3 0.04 0.04 -0.00 -0.04 1.79 1.83 1r4aA1 LYS 149 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1r4aA1 LYS 149 HG3 0.02 0.08 0.16 -0.04 1.46 1.68 1r4aA1 LYS 149 HD2 0.02 0.01 0.22 -0.04 1.69 1.89 1r4aA1 LYS 149 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1r4aA1 LYS 149 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1r4aA1 LYS 149 HE3 -0.00 0.01 0.04 -0.04 2.99 3.00 1r4aA1 ASP 150 H 0.07 0.16 0.16 -0.55 8.40 8.25 1r4aA1 ASP 150 HA 0.05 -0.01 0.31 -0.75 4.63 4.22 1r4aA1 ASP 150 HB2 0.03 0.38 0.41 -0.04 2.71 3.48 1r4aA1 ASP 150 HB3 0.03 0.00 0.25 -0.04 2.70 2.94 1r4aA1 ARG 151 H 0.13 0.06 -0.29 -0.55 8.46 7.82 1r4aA1 ARG 151 HA 0.12 0.31 0.96 -0.75 4.34 4.97 1r4aA1 ARG 151 HB2 0.22 -0.11 -0.22 -0.04 1.90 1.76 1r4aA1 ARG 151 HB3 0.25 -0.01 -0.22 -0.04 1.80 1.78 1r4aA1 ARG 151 HG2 0.06 0.11 -0.45 -0.04 1.67 1.35 1r4aA1 ARG 151 HG3 0.03 -0.08 -0.14 -0.04 1.67 1.45 1r4aA1 ARG 151 HD2 0.07 -0.09 -0.02 -0.04 3.22 3.14 1r4aA1 ARG 151 HD3 0.06 0.18 0.06 -0.04 3.22 3.48 1r4aA1 LYS 152 H 0.17 0.30 0.14 -0.55 8.42 8.47 1r4aA1 LYS 152 HA 0.13 0.09 0.73 -0.75 4.32 4.52 1r4aA1 LYS 152 HB2 0.17 -0.04 0.17 -0.04 1.87 2.13 1r4aA1 LYS 152 HB3 0.11 -0.00 0.07 -0.04 1.79 1.93 1r4aA1 LYS 152 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.38 1r4aA1 LYS 152 HG3 0.09 0.02 0.04 -0.04 1.46 1.57 1r4aA1 LYS 152 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1r4aA1 LYS 152 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1r4aA1 LYS 152 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1r4aA1 LYS 152 HE3 0.03 0.12 0.00 -0.04 2.99 3.10 1r4aA1 TRP 153 H -0.09 0.26 0.19 -0.55 7.97 7.78 1r4aA1 TRP 153 HA 0.22 0.41 0.85 -0.75 4.62 5.35 1r4aA1 TRP 153 HB2 -0.02 -0.07 0.04 -0.04 3.23 3.13 1r4aA1 TRP 153 HB3 0.04 0.02 -0.23 -0.04 3.23 3.02 1r4aA1 TRP 153 HD1 0.03 0.04 -0.28 -0.04 7.22 6.97 1r4aA1 TRP 153 HE1 -0.00 0.11 0.02 -0.04 10.20 10.29 1r4aA1 TRP 153 HE3 -0.15 -0.04 -0.44 -0.04 7.59 6.91 1r4aA1 TRP 153 HZ2 -0.03 0.07 -0.21 -0.04 7.44 7.23 1r4aA1 TRP 153 HZ3 -0.14 -0.11 -0.10 -0.04 7.13 6.73 1r4aA1 TRP 153 HH2 -0.07 -0.05 -0.16 -0.04 7.19 6.87 1r4aA1 GLN 154 H 0.03 0.41 0.33 -0.55 8.47 8.69 1r4aA1 GLN 154 HA -0.43 0.08 0.59 -0.75 4.36 3.85 1r4aA1 GLN 154 HB2 -1.47 0.14 -0.23 -0.04 2.15 0.54 1r4aA1 GLN 154 HB3 -1.85 -0.04 -0.06 -0.04 2.02 0.03 1r4aA1 GLN 154 HG2 -1.18 -0.01 -0.03 -0.04 2.40 1.13 1r4aA1 GLN 154 HG3 -1.50 0.01 -0.12 -0.04 2.39 0.74 1r4aA1 GLN 154 HE21 -0.37 -0.01 0.05 -0.04 6.97 6.60 1r4aA1 GLN 154 HE22 -0.39 -0.01 0.03 -0.04 7.69 7.27 1r4aA1 ILE 155 H -0.28 0.22 0.18 -0.55 8.25 7.82 1r4aA1 ILE 155 HA 0.07 0.31 1.16 -0.75 4.18 4.97 1r4aA1 ILE 155 HB 0.10 0.01 -0.04 -0.04 1.89 1.92 1r4aA1 ILE 155 HG12 -0.01 -0.04 -0.23 -0.04 1.49 1.17 1r4aA1 ILE 155 HG13 0.07 0.07 -0.00 -0.04 1.21 1.31 1r4aA1 ILE 155 HG23 0.02 -0.00 0.02 -0.04 0.93 0.92 1r4aA1 ILE 155 HD13 0.02 0.01 -0.06 -0.04 0.88 0.80 1r4aA1 PHE 156 H 0.18 0.62 0.37 -0.55 8.34 8.96 1r4aA1 PHE 156 HA -0.11 0.16 0.85 -0.75 4.62 4.78 1r4aA1 PHE 156 HB2 -0.32 -0.02 -0.02 -0.04 3.15 2.75 1r4aA1 PHE 156 HB3 -0.21 0.02 0.07 -0.04 3.06 2.91 1r4aA1 PHE 156 HD2 -0.13 0.02 -0.15 -0.04 7.28 6.98 1r4aA1 PHE 156 HE2 -0.37 0.03 -0.17 -0.04 7.38 6.83 1r4aA1 PHE 156 HZ -0.34 0.04 -0.10 -0.04 7.32 6.88 1r4aA1 LYS 157 H 0.04 0.21 0.20 -0.55 8.42 8.31 1r4aA1 LYS 157 HA 0.01 0.23 1.07 -0.75 4.32 4.87 1r4aA1 LYS 157 HB2 -0.00 0.05 0.09 -0.04 1.87 1.97 1r4aA1 LYS 157 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 1r4aA1 LYS 157 HG2 -0.01 -0.05 0.15 -0.04 1.46 1.52 1r4aA1 LYS 157 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.47 1r4aA1 LYS 157 HD2 -0.01 0.05 0.01 -0.04 1.69 1.71 1r4aA1 LYS 157 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1r4aA1 LYS 157 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1r4aA1 LYS 157 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1r4aA1 THR 158 H -0.01 0.61 0.13 -0.55 8.28 8.46 1r4aA1 THR 158 HA -0.06 0.35 0.92 -0.75 4.39 4.85 1r4aA1 THR 158 HB -0.08 -0.04 -0.02 -0.04 4.32 4.14 1r4aA1 THR 158 HG23 -0.47 0.01 -0.51 -0.04 1.22 0.21 1r4aA1 SER 159 H -0.02 0.54 0.11 -0.55 8.46 8.55 1r4aA1 SER 159 HA 0.02 -0.11 0.74 -0.75 4.49 4.38 1r4aA1 SER 159 HB2 0.00 0.07 -0.02 -0.04 3.95 3.96 1r4aA1 SER 159 HB3 0.00 0.08 0.07 -0.04 3.93 4.04 1r4aA1 ALA 160 H 0.03 0.14 0.12 -0.55 8.40 8.14 1r4aA1 ALA 160 HA 0.04 0.18 0.41 -0.75 4.34 4.21 1r4aA1 ALA 160 HB3 0.05 0.03 -0.04 -0.04 1.41 1.41 1r4aA1 THR 161 H 0.02 -0.04 -0.09 -0.55 8.28 7.62 1r4aA1 THR 161 HA 0.02 0.16 0.42 -0.75 4.39 4.24 1r4aA1 THR 161 HB 0.01 0.12 -0.03 -0.04 4.32 4.39 1r4aA1 THR 161 HG23 0.02 -0.00 0.02 -0.04 1.22 1.22 1r4aA1 LYS 162 H 0.01 -0.11 -0.21 -0.55 8.42 7.56 1r4aA1 LYS 162 HA 0.01 0.20 0.53 -0.75 4.32 4.31 1r4aA1 LYS 162 HB2 0.01 -0.09 -0.03 -0.04 1.87 1.72 1r4aA1 LYS 162 HB3 0.01 0.09 0.04 -0.04 1.79 1.88 1r4aA1 LYS 162 HG2 0.01 -0.18 -0.01 -0.04 1.46 1.23 1r4aA1 LYS 162 HG3 0.01 0.03 -0.01 -0.04 1.46 1.44 1r4aA1 LYS 162 HD2 0.01 0.07 -0.01 -0.04 1.69 1.71 1r4aA1 LYS 162 HD3 0.01 0.04 -0.16 -0.04 1.68 1.53 1r4aA1 LYS 162 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 1r4aA1 LYS 162 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1r4aA1 GLY 163 H 0.02 0.10 -0.44 -0.55 8.43 7.56 1r4aA1 GLY 163 HA2 0.02 0.01 0.31 -0.51 4.01 3.83 1r4aA1 GLY 163 HA3 0.01 0.15 0.40 -0.51 4.01 4.06 1r4aA1 THR 164 H -0.00 0.21 0.08 -0.55 8.28 8.02 1r4aA1 THR 164 HA -0.01 0.26 1.05 -0.75 4.39 4.94 1r4aA1 THR 164 HB -0.01 0.02 0.00 -0.04 4.32 4.29 1r4aA1 THR 164 HG23 0.00 0.05 -0.26 -0.04 1.22 0.97 1r4aA1 GLY 165 H -0.03 0.22 0.14 -0.55 8.43 8.22 1r4aA1 GLY 165 HA2 -0.05 0.04 0.39 -0.51 4.01 3.88 1r4aA1 GLY 165 HA3 -0.08 0.38 0.66 -0.51 4.01 4.47 1r4aA1 LEU 166 H -0.08 0.13 -0.65 -0.55 8.37 7.22 1r4aA1 LEU 166 HA -0.30 0.10 0.30 -0.75 4.35 3.69 1r4aA1 LEU 166 HB2 -0.02 0.05 -0.08 -0.04 1.64 1.55 1r4aA1 LEU 166 HB3 -0.01 0.09 -0.14 -0.04 1.64 1.54 1r4aA1 LEU 166 HG -0.02 -0.05 -0.25 -0.04 1.64 1.27 1r4aA1 LEU 166 HD13 0.04 0.05 -0.12 -0.04 0.93 0.87 1r4aA1 LEU 166 HD23 -0.00 -0.03 -0.21 -0.04 0.89 0.62 1r4aA1 ASP 167 H -0.04 0.12 -0.10 -0.55 8.40 7.83 1r4aA1 ASP 167 HA 0.02 0.12 0.32 -0.75 4.63 4.33 1r4aA1 ASP 167 HB2 0.01 -0.08 0.06 -0.04 2.71 2.65 1r4aA1 ASP 167 HB3 0.06 0.07 -0.06 -0.04 2.70 2.72 1r4aA1 GLU 168 H -0.09 0.01 -0.40 -0.55 8.60 7.58 1r4aA1 GLU 168 HA -0.03 0.08 0.32 -0.75 4.29 3.91 1r4aA1 GLU 168 HB2 -0.10 0.09 0.07 -0.04 2.09 2.10 1r4aA1 GLU 168 HB3 0.04 0.05 -0.04 -0.04 1.99 2.00 1r4aA1 GLU 168 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 1r4aA1 GLU 168 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1r4aA1 ALA 169 H -0.51 0.36 -0.18 -0.55 8.40 7.53 1r4aA1 ALA 169 HA -1.68 0.03 0.29 -0.75 4.34 2.22 1r4aA1 ALA 169 HB3 -0.65 0.03 -0.01 -0.04 1.41 0.74 1r4aA1 MET 170 H -0.24 0.54 -0.19 -0.55 8.47 8.03 1r4aA1 MET 170 HA -0.22 0.00 0.32 -0.75 4.52 3.87 1r4aA1 MET 170 HB2 -0.41 0.12 0.07 -0.04 2.15 1.88 1r4aA1 MET 170 HB3 -1.08 -0.05 -0.06 -0.04 2.03 0.81 1r4aA1 MET 170 HG2 -0.12 0.06 -0.05 -0.04 2.63 2.48 1r4aA1 MET 170 HG3 -0.24 -0.00 -0.09 -0.04 2.56 2.18 1r4aA1 MET 170 HE3 -0.46 0.00 -0.11 -0.04 2.10 1.48 1r4aA1 GLU 171 H -0.12 0.50 -0.24 -0.55 8.60 8.20 1r4aA1 GLU 171 HA 0.11 -0.01 0.40 -0.75 4.29 4.04 1r4aA1 GLU 171 HB2 0.04 0.17 0.20 -0.04 2.09 2.46 1r4aA1 GLU 171 HB3 0.10 -0.01 -0.05 -0.04 1.99 1.99 1r4aA1 GLU 171 HG2 0.26 -0.00 0.01 -0.04 2.34 2.56 1r4aA1 GLU 171 HG3 0.11 -0.04 -0.02 -0.04 2.34 2.35 1r4aA1 TRP 172 H 0.11 0.46 -0.18 -0.55 7.97 7.80 1r4aA1 TRP 172 HA 0.03 0.03 0.39 -0.75 4.62 4.33 1r4aA1 TRP 172 HB2 0.16 -0.02 0.05 -0.04 3.23 3.37 1r4aA1 TRP 172 HB3 -0.07 0.14 0.09 -0.04 3.23 3.35 1r4aA1 TRP 172 HD1 0.13 -0.02 -0.02 -0.04 7.22 7.26 1r4aA1 TRP 172 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 1r4aA1 TRP 172 HE3 0.11 0.03 -0.32 -0.04 7.59 7.37 1r4aA1 TRP 172 HZ2 -0.05 0.04 -0.19 -0.04 7.44 7.19 1r4aA1 TRP 172 HZ3 0.12 0.01 -0.28 -0.04 7.13 6.94 1r4aA1 TRP 172 HH2 0.09 0.10 -0.41 -0.04 7.19 6.93 1r4aA1 LEU 173 H 0.14 0.46 -0.14 -0.55 8.37 8.28 1r4aA1 LEU 173 HA -0.10 0.06 0.36 -0.75 4.35 3.92 1r4aA1 LEU 173 HB2 0.22 -0.00 -0.03 -0.04 1.64 1.78 1r4aA1 LEU 173 HB3 -0.07 0.02 0.09 -0.04 1.64 1.65 1r4aA1 LEU 173 HG -0.11 0.02 -0.30 -0.04 1.64 1.21 1r4aA1 LEU 173 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.83 1r4aA1 LEU 173 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.57 1r4aA1 VAL 174 H -0.12 0.69 -0.02 -0.55 8.24 8.24 1r4aA1 VAL 174 HA 0.02 0.04 0.32 -0.75 4.13 3.75 1r4aA1 VAL 174 HB 0.07 0.07 0.11 -0.04 2.12 2.34 1r4aA1 VAL 174 HG13 0.21 -0.01 -0.09 -0.04 0.97 1.04 1r4aA1 VAL 174 HG23 -0.06 0.01 0.02 -0.04 0.95 0.87 1r4aA1 GLU 175 H -0.09 0.45 -0.24 -0.55 8.60 8.17 1r4aA1 GLU 175 HA -0.05 0.05 0.48 -0.75 4.29 4.02 1r4aA1 GLU 175 HB2 -0.16 0.08 0.10 -0.04 2.09 2.07 1r4aA1 GLU 175 HB3 -0.09 -0.04 0.01 -0.04 1.99 1.83 1r4aA1 GLU 175 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 1r4aA1 GLU 175 HG3 0.01 0.24 0.13 -0.04 2.34 2.68 1r4aA1 THR 176 H -0.45 0.48 -0.22 -0.55 8.28 7.54 1r4aA1 THR 176 HA -0.36 -0.01 0.39 -0.75 4.39 3.66 1r4aA1 THR 176 HB -0.71 0.07 0.11 -0.04 4.32 3.76 1r4aA1 THR 176 HG23 -0.39 -0.02 -0.06 -0.04 1.22 0.71 1r4aA1 LEU 177 H -0.15 0.41 -0.27 -0.55 8.37 7.81 1r4aA1 LEU 177 HA -0.06 0.12 0.64 -0.75 4.35 4.29 1r4aA1 LEU 177 HB2 0.02 -0.00 0.00 -0.04 1.64 1.62 1r4aA1 LEU 177 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.57 1r4aA1 LEU 177 HG -0.02 0.25 0.10 -0.04 1.64 1.93 1r4aA1 LEU 177 HD13 0.11 0.00 -0.11 -0.04 0.93 0.90 1r4aA1 LEU 177 HD23 0.11 -0.05 -0.13 -0.04 0.89 0.78 1r4aA1 LYS 178 H -0.05 0.36 -0.17 -0.55 8.42 8.00 1r4aA1 LYS 178 HA -0.00 0.01 0.35 -0.75 4.32 3.93 1r4aA1 LYS 178 HB2 -0.02 0.05 0.23 -0.04 1.87 2.09 1r4aA1 LYS 178 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1r4aA1 LYS 178 HG2 0.01 -0.01 0.08 -0.04 1.46 1.50 1r4aA1 LYS 178 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1r4aA1 LYS 178 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 1r4aA1 LYS 178 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1r4aA1 LYS 178 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1r4aA1 LYS 178 HE3 0.07 -0.02 -0.00 -0.04 2.99 3.00 1r4aA1 SER 179 H -0.07 0.15 -0.83 -0.55 8.46 7.17 1r4aA1 SER 179 HA -0.03 0.04 0.56 -0.75 4.49 4.31 1r4aA1 SER 179 HB2 -0.07 -0.05 0.21 -0.04 3.95 4.00 1r4aA1 SER 179 HB3 -0.05 -0.08 0.06 -0.04 3.93 3.82 1r4aA1 ARG 180 H -0.05 0.23 0.05 -0.55 8.46 8.13 1r4aA1 ARG 180 HA -0.03 0.02 0.23 -0.75 4.34 3.81 1r4aA1 ARG 180 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 1r4aA1 ARG 180 HB3 -0.02 0.30 -0.46 -0.04 1.80 1.57 1r4aA1 ARG 180 HG2 -0.01 -0.10 0.10 -0.04 1.67 1.62 1r4aA1 ARG 180 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1r4aA1 ARG 180 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.19 1r4aA1 ARG 180 HD3 -0.01 0.34 0.30 -0.04 3.22 3.80