============================================================================= 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. PHE 4 1.000 48.555 34.625 100.629 -99.200 -91.000 PHE 18 1.000 47.751 19.806 80.035 -99.200 -91.000 PHE 22 1.000 39.019 17.122 83.804 -99.200 -91.000 PHE 31 1.000 38.815 20.962 80.811 -99.200 -91.000 TRP 32 1.040 44.728 22.273 77.227 -99.200 -91.000 TRP6 32 1.020 44.311 23.865 78.920 -99.200 -91.000 TYR 35 0.840 39.228 25.773 79.939 -99.200 -91.000 TYR 59 0.840 34.651 30.657 59.997 -99.200 -91.000 PHE 62 1.000 24.477 26.263 60.163 -99.200 -91.000 PHE 67 1.000 23.136 37.832 51.444 -99.200 -91.000 HIS 75 0.900 25.679 40.761 48.325 -99.200 -91.000 TYR 92 0.840 19.643 33.241 20.015 -99.200 -91.000 HIS 96 0.900 24.052 44.672 26.515 -99.200 -91.000 HIS 106 0.900 16.439 30.838 15.189 -99.200 -91.000 TYR 109 0.840 10.867 30.533 18.583 -99.200 -91.000 TYR 124 0.840 3.508 24.115 10.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w0yL1 ALA 1 HA 0.07 -0.17 0.24 -0.75 4.34 3.73 1w0yL1 ALA 1 HB3 0.06 -0.03 0.03 -0.04 1.41 1.43 1w0yL1 ASN 2 H 0.04 0.07 0.10 -0.55 8.53 8.19 1w0yL1 ASN 2 HA 0.02 0.27 1.07 -0.75 4.76 5.36 1w0yL1 ASN 2 HB2 0.03 -0.10 0.10 -0.04 2.88 2.87 1w0yL1 ASN 2 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 1w0yL1 ASN 2 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 1w0yL1 ASN 2 HD22 0.02 -0.07 -0.00 -0.04 7.74 7.65 1w0yL1 ALA 3 H 0.02 0.24 0.12 -0.55 8.40 8.23 1w0yL1 ALA 3 HA 0.07 0.13 0.83 -0.75 4.34 4.62 1w0yL1 ALA 3 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1w0yL1 PHE 4 H 0.20 0.08 0.11 -0.55 8.34 8.19 1w0yL1 PHE 4 HA 0.00 -0.02 0.36 -0.75 4.62 4.21 1w0yL1 PHE 4 HB2 0.00 -0.01 0.14 -0.04 3.15 3.25 1w0yL1 PHE 4 HB3 0.00 0.00 0.14 -0.04 3.06 3.17 1w0yL1 PHE 4 HD2 0.00 -0.00 -0.02 -0.04 7.28 7.21 1w0yL1 PHE 4 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1w0yL1 PHE 4 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1w0yL1 LEU 5 H -0.38 0.07 0.13 -0.55 8.37 7.64 1w0yL1 LEU 5 HA -0.33 0.03 0.25 -0.75 4.35 3.55 1w0yL1 LEU 5 HB2 -0.47 0.19 -0.09 -0.04 1.64 1.22 1w0yL1 LEU 5 HB3 -0.30 0.02 0.10 -0.04 1.64 1.41 1w0yL1 LEU 5 HG -2.72 -0.08 -0.17 -0.04 1.64 -1.38 1w0yL1 LEU 5 HD13 -0.20 -0.00 -0.04 -0.04 0.93 0.65 1w0yL1 LEU 5 HD23 -0.40 0.00 -0.00 -0.04 0.89 0.45 1w0yL1 LEU 8 HA -0.06 -0.11 0.20 -0.75 4.35 3.64 1w0yL1 LEU 8 HB2 -0.08 0.21 0.45 -0.04 1.64 2.17 1w0yL1 LEU 8 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 1w0yL1 LEU 8 HG -0.07 -0.06 -0.06 -0.04 1.64 1.40 1w0yL1 LEU 8 HD13 -0.14 0.00 -0.26 -0.04 0.93 0.49 1w0yL1 LEU 8 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 1w0yL1 ARG 9 H -0.05 0.22 -0.15 -0.55 8.46 7.92 1w0yL1 ARG 9 HA -0.04 0.04 0.60 -0.75 4.34 4.18 1w0yL1 ARG 9 HB2 -0.04 0.01 -0.02 -0.04 1.90 1.81 1w0yL1 ARG 9 HB3 -0.04 0.06 0.01 -0.04 1.80 1.79 1w0yL1 ARG 9 HG2 -0.03 -0.06 0.00 -0.04 1.67 1.54 1w0yL1 ARG 9 HG3 -0.04 0.03 -0.04 -0.04 1.67 1.58 1w0yL1 ARG 9 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 1w0yL1 ARG 9 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1w0yL1 PRO 10 HA -0.05 0.02 0.44 -0.51 4.44 4.34 1w0yL1 PRO 10 HB2 -0.05 0.06 0.02 -0.04 2.28 2.26 1w0yL1 PRO 10 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.01 1w0yL1 PRO 10 HG2 -0.04 -0.02 0.09 -0.04 2.03 2.01 1w0yL1 PRO 10 HG3 -0.04 0.04 0.07 -0.04 2.03 2.06 1w0yL1 PRO 10 HD2 -0.04 0.06 0.19 -0.04 3.68 3.85 1w0yL1 PRO 10 HD3 -0.04 0.15 0.27 -0.04 3.65 3.99 1w0yL1 GLY 11 H -0.08 0.03 0.13 -0.55 8.43 7.97 1w0yL1 GLY 11 HA2 -0.08 0.08 0.33 -0.51 4.01 3.82 1w0yL1 GLY 11 HA3 -0.12 0.03 0.32 -0.51 4.01 3.73 1w0yL1 SER 12 H -0.10 0.28 0.09 -0.55 8.46 8.19 1w0yL1 SER 12 HA -0.12 0.03 0.77 -0.75 4.49 4.42 1w0yL1 SER 12 HB2 -0.06 0.02 -0.01 -0.04 3.95 3.86 1w0yL1 SER 12 HB3 -0.05 0.04 0.08 -0.04 3.93 3.95 1w0yL1 LEU 13 H -0.18 0.10 0.05 -0.55 8.37 7.78 1w0yL1 LEU 13 HA -0.19 0.18 0.29 -0.75 4.35 3.87 1w0yL1 LEU 13 HB2 -0.38 0.00 0.08 -0.04 1.64 1.30 1w0yL1 LEU 13 HB3 -0.16 -0.04 0.12 -0.04 1.64 1.53 1w0yL1 LEU 13 HG -0.04 0.01 0.10 -0.04 1.64 1.67 1w0yL1 LEU 13 HD13 -0.34 0.02 0.03 -0.04 0.93 0.60 1w0yL1 LEU 13 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1w0yL1 ARG 15 HA 0.01 -0.09 0.16 -0.75 4.34 3.66 1w0yL1 ARG 15 HB2 -0.01 -0.11 0.06 -0.04 1.90 1.80 1w0yL1 ARG 15 HB3 -0.02 0.10 0.06 -0.04 1.80 1.89 1w0yL1 ARG 15 HG2 -0.00 0.10 0.04 -0.04 1.67 1.78 1w0yL1 ARG 15 HG3 0.00 -0.07 0.04 -0.04 1.67 1.60 1w0yL1 ARG 15 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1w0yL1 ARG 15 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1w0yL1 CYS 17 HA 0.18 -0.09 0.32 -0.75 4.58 4.23 1w0yL1 CYS 17 HB2 -0.01 0.02 0.10 -0.04 2.97 3.04 1w0yL1 CYS 17 HB3 -0.14 -0.09 0.04 -0.04 2.97 2.73 1w0yL1 LYS 18 H 0.07 0.46 0.06 -0.55 8.42 8.46 1w0yL1 LYS 18 HA 0.15 0.07 0.49 -0.75 4.32 4.28 1w0yL1 LYS 18 HB2 0.05 0.09 -0.09 -0.04 1.87 1.87 1w0yL1 LYS 18 HB3 0.06 -0.09 0.01 -0.04 1.79 1.74 1w0yL1 LYS 18 HG2 0.10 0.10 -0.09 -0.04 1.46 1.53 1w0yL1 LYS 18 HG3 0.06 -0.09 -0.06 -0.04 1.46 1.32 1w0yL1 LYS 18 HD2 0.08 -0.07 -0.02 -0.04 1.69 1.64 1w0yL1 LYS 18 HD3 0.13 0.06 -0.04 -0.04 1.68 1.80 1w0yL1 LYS 18 HE2 0.12 -0.04 -0.04 -0.04 2.99 2.99 1w0yL1 LYS 18 HE3 0.12 -0.06 -0.03 -0.04 2.99 2.98 1w0yL1 GLN 21 HA 0.27 -0.03 0.20 -0.75 4.36 4.05 1w0yL1 GLN 21 HB2 0.10 -0.08 0.12 -0.04 2.15 2.25 1w0yL1 GLN 21 HB3 0.15 -0.04 -0.06 -0.04 2.02 2.02 1w0yL1 GLN 21 HG2 0.04 0.05 0.04 -0.04 2.40 2.49 1w0yL1 GLN 21 HG3 0.05 -0.01 0.11 -0.04 2.39 2.50 1w0yL1 GLN 21 HE21 -0.03 -0.07 0.01 -0.04 6.97 6.84 1w0yL1 GLN 21 HE22 -0.08 0.08 0.01 -0.04 7.69 7.66 1w0yL1 CYS 22 H 0.49 0.10 0.16 -0.55 8.50 8.70 1w0yL1 CYS 22 HA 0.18 0.24 1.02 -0.75 4.58 5.26 1w0yL1 CYS 22 HB2 0.10 0.01 0.13 -0.04 2.97 3.17 1w0yL1 CYS 22 HB3 0.10 0.17 0.07 -0.04 2.97 3.27 1w0yL1 SER 23 H 0.16 0.10 0.15 -0.55 8.46 8.33 1w0yL1 SER 23 HA 0.42 0.10 0.52 -0.75 4.49 4.78 1w0yL1 SER 23 HB2 0.12 -0.10 0.15 -0.04 3.95 4.09 1w0yL1 SER 23 HB3 0.13 0.06 0.12 -0.04 3.93 4.19 1w0yL1 PHE 24 H -0.08 0.07 0.07 -0.55 8.34 7.85 1w0yL1 PHE 24 HA -1.27 0.19 0.21 -0.75 4.62 3.00 1w0yL1 PHE 24 HB2 -1.14 0.04 0.07 -0.04 3.15 2.08 1w0yL1 PHE 24 HB3 -0.44 -0.02 0.11 -0.04 3.06 2.68 1w0yL1 PHE 24 HD2 -1.43 0.03 0.00 -0.04 7.28 5.84 1w0yL1 PHE 24 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.11 1w0yL1 PHE 24 HZ -0.09 -0.04 -0.06 -0.04 7.32 7.08 1w0yL1 ALA 27 HA -0.15 -0.05 0.29 -0.75 4.34 3.68 1w0yL1 ALA 27 HB3 0.03 0.01 -0.45 -0.04 1.41 0.96 1w0yL1 ARG 28 H -0.40 0.73 0.77 -0.55 8.46 9.01 1w0yL1 ARG 28 HA -0.16 -0.08 0.30 -0.75 4.34 3.64 1w0yL1 ARG 28 HB2 -0.57 0.06 0.13 -0.04 1.90 1.48 1w0yL1 ARG 28 HB3 -0.20 0.01 0.05 -0.04 1.80 1.63 1w0yL1 ARG 28 HG2 -0.07 -0.00 0.06 -0.04 1.67 1.61 1w0yL1 ARG 28 HG3 -0.10 -0.07 -0.03 -0.04 1.67 1.43 1w0yL1 ARG 28 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1w0yL1 ARG 28 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1w0yL1 ILE 30 HA -0.24 -0.09 0.28 -0.75 4.18 3.38 1w0yL1 ILE 30 HB -0.42 0.20 0.13 -0.04 1.89 1.76 1w0yL1 ILE 30 HG12 -0.27 -0.10 -0.21 -0.04 1.49 0.87 1w0yL1 ILE 30 HG13 -0.21 0.01 -0.01 -0.04 1.21 0.96 1w0yL1 ILE 30 HG23 -1.10 -0.03 -0.20 -0.04 0.93 -0.44 1w0yL1 ILE 30 HD13 -0.27 0.03 -0.23 -0.04 0.88 0.36 1w0yL1 PHE 31 H -0.07 0.62 -0.23 -0.55 8.34 8.10 1w0yL1 PHE 31 HA -0.10 0.09 0.59 -0.75 4.62 4.44 1w0yL1 PHE 31 HB2 -0.12 0.04 -0.09 -0.04 3.15 2.94 1w0yL1 PHE 31 HB3 -0.07 -0.19 0.00 -0.04 3.06 2.77 1w0yL1 PHE 31 HD2 -0.19 0.11 -0.05 -0.04 7.28 7.11 1w0yL1 PHE 31 HE2 -0.84 0.01 -0.04 -0.04 7.38 6.47 1w0yL1 PHE 31 HZ -0.58 -0.00 -0.03 -0.04 7.32 6.67 1w0yL1 LYS 32 H -0.02 0.77 0.05 -0.55 8.42 8.66 1w0yL1 LYS 32 HA -0.02 0.13 0.43 -0.75 4.32 4.10 1w0yL1 LYS 32 HB2 0.00 0.14 -0.03 -0.04 1.87 1.94 1w0yL1 LYS 32 HB3 -0.01 -0.12 0.01 -0.04 1.79 1.63 1w0yL1 LYS 32 HG2 -0.05 0.16 -0.26 -0.04 1.46 1.27 1w0yL1 LYS 32 HG3 -0.03 -0.07 -0.07 -0.04 1.46 1.24 1w0yL1 LYS 32 HD2 -0.03 -0.11 -0.00 -0.04 1.69 1.51 1w0yL1 LYS 32 HD3 -0.04 0.17 0.00 -0.04 1.68 1.76 1w0yL1 LYS 32 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1w0yL1 LYS 32 HE3 -0.07 0.09 -0.09 -0.04 2.99 2.89 1w0yL1 ASP 33 H 0.05 0.81 0.18 -0.55 8.40 8.89 1w0yL1 ASP 33 HA 0.02 0.07 0.61 -0.75 4.63 4.57 1w0yL1 ASP 33 HB2 0.03 0.09 0.16 -0.04 2.71 2.95 1w0yL1 ASP 33 HB3 0.04 0.08 0.16 -0.04 2.70 2.94 1w0yL1 ALA 34 H 0.02 0.16 0.21 -0.55 8.40 8.26 1w0yL1 ALA 34 HA 0.05 0.19 0.45 -0.75 4.34 4.26 1w0yL1 ALA 34 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 1w0yL1 GLU 35 H 0.03 0.12 0.02 -0.55 8.60 8.23 1w0yL1 GLU 35 HA 0.04 0.12 0.46 -0.75 4.29 4.15 1w0yL1 GLU 35 HB2 0.02 -0.00 0.12 -0.04 2.09 2.19 1w0yL1 GLU 35 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1w0yL1 GLU 35 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1w0yL1 GLU 35 HG3 0.02 0.03 -0.00 -0.04 2.34 2.34 1w0yL1 ARG 36 H 0.01 0.05 -0.51 -0.55 8.46 7.45 1w0yL1 ARG 36 HA -0.06 0.11 0.52 -0.75 4.34 4.16 1w0yL1 ARG 36 HB2 0.02 0.12 0.03 -0.04 1.90 2.02 1w0yL1 ARG 36 HB3 -0.07 0.07 -0.00 -0.04 1.80 1.76 1w0yL1 ARG 36 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 1w0yL1 ARG 36 HG3 0.02 -0.14 -0.02 -0.04 1.67 1.48 1w0yL1 ARG 36 HD2 0.06 0.07 0.09 -0.04 3.22 3.40 1w0yL1 ARG 36 HD3 0.09 0.06 0.04 -0.04 3.22 3.36 1w0yL1 THR 37 H -0.03 0.42 -0.17 -0.55 8.28 7.96 1w0yL1 THR 37 HA -0.23 0.10 0.32 -0.75 4.39 3.83 1w0yL1 THR 37 HB -0.04 0.02 0.06 -0.04 4.32 4.32 1w0yL1 THR 37 HG23 -0.54 0.00 -0.17 -0.04 1.22 0.47 1w0yL1 LYS 38 H 0.09 0.45 -0.24 -0.55 8.42 8.16 1w0yL1 LYS 38 HA 0.35 0.06 0.43 -0.75 4.32 4.42 1w0yL1 LYS 38 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 1w0yL1 LYS 38 HB3 0.13 -0.02 -0.02 -0.04 1.79 1.84 1w0yL1 LYS 38 HG2 0.20 -0.01 0.00 -0.04 1.46 1.61 1w0yL1 LYS 38 HG3 0.20 0.13 0.05 -0.04 1.46 1.80 1w0yL1 LYS 38 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 1w0yL1 LYS 38 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 1w0yL1 LYS 38 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1w0yL1 LYS 38 HE3 0.09 -0.01 -0.05 -0.04 2.99 2.99 1w0yL1 LEU 39 H 0.04 0.35 -0.25 -0.55 8.37 7.96 1w0yL1 LEU 39 HA 0.04 -0.00 0.35 -0.75 4.35 3.98 1w0yL1 LEU 39 HB2 0.00 0.06 0.17 -0.04 1.64 1.84 1w0yL1 LEU 39 HB3 -0.04 0.11 0.13 -0.04 1.64 1.80 1w0yL1 LEU 39 HG 0.00 0.02 -0.16 -0.04 1.64 1.46 1w0yL1 LEU 39 HD13 0.01 -0.02 0.05 -0.04 0.93 0.94 1w0yL1 LEU 39 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1w0yL1 PHE 40 H 0.00 0.44 -0.31 -0.55 8.34 7.92 1w0yL1 PHE 40 HA -0.07 0.02 0.50 -0.75 4.62 4.31 1w0yL1 PHE 40 HB2 -0.66 -0.04 0.07 -0.04 3.15 2.48 1w0yL1 PHE 40 HB3 -0.48 0.09 0.13 -0.04 3.06 2.76 1w0yL1 PHE 40 HD2 0.17 0.00 -0.08 -0.04 7.28 7.33 1w0yL1 PHE 40 HE2 0.05 0.05 -0.08 -0.04 7.38 7.36 1w0yL1 PHE 40 HZ -0.89 0.10 -0.03 -0.04 7.32 6.46 1w0yL1 TRP 41 H 0.40 0.67 -0.08 -0.55 7.97 8.41 1w0yL1 TRP 41 HA -0.10 0.03 0.30 -0.75 4.62 4.09 1w0yL1 TRP 41 HB2 0.29 0.14 0.09 -0.04 3.23 3.71 1w0yL1 TRP 41 HB3 0.28 -0.04 0.09 -0.04 3.23 3.51 1w0yL1 TRP 41 HD1 0.15 -0.02 -0.16 -0.04 7.22 7.15 1w0yL1 TRP 41 HE1 0.11 -0.02 -0.05 -0.04 10.20 10.20 1w0yL1 TRP 41 HE3 0.38 0.01 -0.15 -0.04 7.59 7.79 1w0yL1 TRP 41 HZ2 0.20 -0.04 -0.04 -0.04 7.44 7.52 1w0yL1 TRP 41 HZ3 0.30 0.26 -0.29 -0.04 7.13 7.36 1w0yL1 TRP 41 HH2 0.29 0.13 -0.04 -0.04 7.19 7.54 1w0yL1 ILE 42 H 0.12 0.61 -0.23 -0.55 8.25 8.20 1w0yL1 ILE 42 HA -0.00 0.02 0.32 -0.75 4.18 3.77 1w0yL1 ILE 42 HB 0.08 0.05 0.08 -0.04 1.89 2.05 1w0yL1 ILE 42 HG12 -0.02 -0.02 -0.08 -0.04 1.49 1.33 1w0yL1 ILE 42 HG13 0.02 -0.01 0.06 -0.04 1.21 1.23 1w0yL1 ILE 42 HG23 -0.01 0.06 -0.01 -0.04 0.93 0.93 1w0yL1 ILE 42 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 1w0yL1 SER 43 H -0.15 0.31 -0.24 -0.55 8.46 7.83 1w0yL1 SER 43 HA -0.13 0.08 0.71 -0.75 4.49 4.40 1w0yL1 SER 43 HB2 -0.15 0.10 0.15 -0.04 3.95 4.01 1w0yL1 SER 43 HB3 -0.10 -0.02 0.01 -0.04 3.93 3.77 1w0yL1 TYR 44 H -0.41 0.51 0.08 -0.55 8.29 7.92 1w0yL1 TYR 44 HA -0.38 -0.00 0.31 -0.75 4.56 3.73 1w0yL1 TYR 44 HB2 -1.39 0.00 0.07 -0.04 3.06 1.70 1w0yL1 TYR 44 HB3 -0.97 -0.01 0.03 -0.04 2.98 1.99 1w0yL1 TYR 44 HD2 -0.54 -0.06 -0.09 -0.04 7.15 6.42 1w0yL1 TYR 44 HE2 0.14 0.23 0.04 -0.04 6.85 7.23 1w0yL1 SER 45 H -0.65 0.47 -0.41 -0.55 8.46 7.32 1w0yL1 SER 45 HA -0.62 0.17 0.73 -0.75 4.49 4.01 1w0yL1 SER 45 HB2 -0.46 -0.09 0.08 -0.04 3.95 3.44 1w0yL1 SER 45 HB3 -2.12 -0.03 -0.00 -0.04 3.93 1.73 1w0yL1 ASP 46 H -0.28 0.38 -0.32 -0.55 8.40 7.63 1w0yL1 ASP 46 HA -0.12 -0.03 0.42 -0.75 4.63 4.14 1w0yL1 ASP 46 HB2 -0.13 0.20 0.34 -0.04 2.71 3.08 1w0yL1 ASP 46 HB3 -0.13 0.05 0.23 -0.04 2.70 2.81 1w0yL1 GLY 47 H -0.19 0.17 -0.16 -0.55 8.43 7.71 1w0yL1 GLY 47 HA2 -0.13 0.04 0.29 -0.51 4.01 3.71 1w0yL1 GLY 47 HA3 -0.09 0.16 0.73 -0.51 4.01 4.30 1w0yL1 ASP 48 H -0.07 0.19 0.11 -0.55 8.40 8.08 1w0yL1 ASP 48 HA -0.04 0.25 1.02 -0.75 4.63 5.11 1w0yL1 ASP 48 HB2 -0.05 0.13 0.08 -0.04 2.71 2.82 1w0yL1 ASP 48 HB3 -0.05 0.03 0.23 -0.04 2.70 2.87 1w0yL1 GLN 49 H 0.01 0.34 0.09 -0.55 8.47 8.36 1w0yL1 GLN 49 HA 0.01 0.11 0.25 -0.75 4.36 3.98 1w0yL1 GLN 49 HB2 0.13 0.11 -0.08 -0.04 2.15 2.26 1w0yL1 GLN 49 HB3 0.24 -0.02 -0.12 -0.04 2.02 2.07 1w0yL1 GLN 49 HG2 0.07 -0.06 -0.15 -0.04 2.40 2.22 1w0yL1 GLN 49 HG3 0.06 0.06 -0.08 -0.04 2.39 2.38 1w0yL1 GLN 49 HE21 -0.03 0.33 -0.18 -0.04 6.97 7.05 1w0yL1 GLN 49 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 1w0yL1 CYS 50 H -0.02 0.05 -0.60 -0.55 8.50 7.38 1w0yL1 CYS 50 HA -0.19 0.11 0.47 -0.75 4.58 4.22 1w0yL1 CYS 50 HB2 -0.03 0.03 -0.07 -0.04 2.97 2.86 1w0yL1 CYS 50 HB3 -0.06 0.05 -0.03 -0.04 2.97 2.89 1w0yL1 ALA 51 H -0.05 0.59 -0.16 -0.55 8.40 8.23 1w0yL1 ALA 51 HA -0.05 0.03 0.36 -0.75 4.34 3.93 1w0yL1 ALA 51 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1w0yL1 SER 52 H -0.07 0.15 -0.34 -0.55 8.46 7.66 1w0yL1 SER 52 HA -0.05 0.07 0.29 -0.75 4.49 4.04 1w0yL1 SER 52 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.91 1w0yL1 SER 52 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 1w0yL1 SER 53 H -0.10 0.71 -0.64 -0.55 8.46 7.88 1w0yL1 SER 53 HA -0.10 -0.02 0.31 -0.75 4.49 3.92 1w0yL1 SER 53 HB2 -0.06 0.15 0.10 -0.04 3.95 4.10 1w0yL1 SER 53 HB3 -0.06 -0.06 0.14 -0.04 3.93 3.91 1w0yL1 PRO 54 HA -0.12 0.19 0.45 -0.51 4.44 4.46 1w0yL1 PRO 54 HB2 -0.32 -0.04 -0.10 -0.04 2.28 1.78 1w0yL1 PRO 54 HB3 -0.28 0.03 -0.06 -0.04 2.02 1.66 1w0yL1 PRO 54 HG2 -0.81 -0.05 -0.08 -0.04 2.03 1.06 1w0yL1 PRO 54 HG3 -1.39 0.06 -0.08 -0.04 2.03 0.58 1w0yL1 PRO 54 HD2 -0.28 0.06 0.13 -0.04 3.68 3.55 1w0yL1 PRO 54 HD3 -0.27 0.06 -0.15 -0.04 3.65 3.25 1w0yL1 CYS 55 H -0.14 0.04 -0.25 -0.55 8.50 7.60 1w0yL1 CYS 55 HA -0.03 0.06 0.43 -0.75 4.58 4.28 1w0yL1 CYS 55 HB2 -0.04 0.07 -0.27 -0.04 2.97 2.69 1w0yL1 CYS 55 HB3 -0.01 0.01 -0.27 -0.04 2.97 2.67 1w0yL1 GLN 56 H -0.06 0.64 0.20 -0.55 8.47 8.70 1w0yL1 GLN 56 HA -0.10 0.16 0.74 -0.75 4.36 4.40 1w0yL1 GLN 56 HB2 -0.09 0.10 -0.12 -0.04 2.15 1.99 1w0yL1 GLN 56 HB3 -0.11 -0.15 0.09 -0.04 2.02 1.82 1w0yL1 GLN 56 HG2 -0.05 -0.01 -0.04 -0.04 2.40 2.26 1w0yL1 GLN 56 HG3 -0.04 0.24 -0.03 -0.04 2.39 2.51 1w0yL1 GLN 56 HE21 0.01 -0.09 0.00 -0.04 6.97 6.85 1w0yL1 GLN 56 HE22 -0.01 0.13 0.02 -0.04 7.69 7.79 1w0yL1 ASN 57 H -0.19 0.14 0.12 -0.55 8.53 8.05 1w0yL1 ASN 57 HA -0.31 0.00 0.34 -0.75 4.76 4.03 1w0yL1 ASN 57 HB2 -1.21 0.17 -0.15 -0.04 2.88 1.65 1w0yL1 ASN 57 HB3 -1.80 -0.04 0.14 -0.04 2.79 1.05 1w0yL1 ASN 57 HD21 -0.16 -0.06 -0.05 -0.04 7.03 6.72 1w0yL1 ASN 57 HD22 -0.46 0.61 -0.05 -0.04 7.74 7.81 1w0yL1 GLY 58 H -0.14 0.07 -0.29 -0.55 8.43 7.52 1w0yL1 GLY 58 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 1w0yL1 GLY 58 HA3 -0.08 0.02 0.43 -0.51 4.01 3.87 1w0yL1 GLY 59 H -0.11 0.26 -0.45 -0.55 8.43 7.59 1w0yL1 GLY 59 HA2 0.01 0.10 0.56 -0.51 4.01 4.17 1w0yL1 GLY 59 HA3 -0.01 -0.06 0.12 -0.51 4.01 3.55 1w0yL1 SER 60 H 0.11 0.75 0.31 -0.55 8.46 9.08 1w0yL1 SER 60 HA 0.01 0.14 0.93 -0.75 4.49 4.82 1w0yL1 SER 60 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 1w0yL1 SER 60 HB3 -0.03 0.02 0.01 -0.04 3.93 3.89 1w0yL1 CYS 61 H 0.01 0.18 0.13 -0.55 8.50 8.28 1w0yL1 CYS 61 HA 0.12 0.20 0.76 -0.75 4.58 4.91 1w0yL1 CYS 61 HB2 -0.05 -0.03 0.02 -0.04 2.97 2.87 1w0yL1 CYS 61 HB3 -0.03 0.02 0.06 -0.04 2.97 2.99 1w0yL1 LYS 62 H 0.18 0.35 0.25 -0.55 8.42 8.65 1w0yL1 LYS 62 HA 0.06 0.13 0.86 -0.75 4.32 4.62 1w0yL1 LYS 62 HB2 0.13 0.04 -0.01 -0.04 1.87 1.98 1w0yL1 LYS 62 HB3 0.33 0.05 0.15 -0.04 1.79 2.28 1w0yL1 LYS 62 HG2 0.14 -0.03 -0.03 -0.04 1.46 1.50 1w0yL1 LYS 62 HG3 0.13 -0.02 -0.22 -0.04 1.46 1.31 1w0yL1 LYS 62 HD2 0.05 0.28 -0.07 -0.04 1.69 1.91 1w0yL1 LYS 62 HD3 0.03 -0.06 0.12 -0.04 1.68 1.74 1w0yL1 LYS 62 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.96 1w0yL1 LYS 62 HE3 0.02 -0.00 0.03 -0.04 2.99 3.00 1w0yL1 ASP 63 H 0.04 0.16 0.12 -0.55 8.40 8.17 1w0yL1 ASP 63 HA 0.09 0.01 0.60 -0.75 4.63 4.58 1w0yL1 ASP 63 HB2 0.01 -0.12 0.11 -0.04 2.71 2.67 1w0yL1 ASP 63 HB3 0.01 0.06 0.14 -0.04 2.70 2.87 1w0yL1 GLN 64 H 0.05 0.48 0.38 -0.55 8.47 8.83 1w0yL1 GLN 64 HA 0.01 0.16 0.73 -0.75 4.36 4.51 1w0yL1 GLN 64 HB2 0.00 0.01 -0.41 -0.04 2.15 1.72 1w0yL1 GLN 64 HB3 -0.00 -0.11 0.03 -0.04 2.02 1.90 1w0yL1 GLN 64 HG2 0.05 0.03 -0.55 -0.04 2.40 1.89 1w0yL1 GLN 64 HG3 0.00 -0.01 -0.28 -0.04 2.39 2.06 1w0yL1 GLN 64 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1w0yL1 GLN 64 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.59 1w0yL1 LEU 65 H -0.01 0.14 0.06 -0.55 8.37 8.02 1w0yL1 LEU 65 HA -0.03 0.15 0.66 -0.75 4.35 4.37 1w0yL1 LEU 65 HB2 -0.02 -0.05 0.18 -0.04 1.64 1.71 1w0yL1 LEU 65 HB3 -0.02 0.04 0.04 -0.04 1.64 1.67 1w0yL1 LEU 65 HG -0.02 -0.03 0.01 -0.04 1.64 1.55 1w0yL1 LEU 65 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1w0yL1 LEU 65 HD23 -0.04 0.02 0.00 -0.04 0.89 0.82 1w0yL1 GLN 66 H -0.02 0.27 0.23 -0.55 8.47 8.41 1w0yL1 GLN 66 HA -0.01 0.04 0.35 -0.75 4.36 4.00 1w0yL1 GLN 66 HB2 -0.02 0.19 0.03 -0.04 2.15 2.31 1w0yL1 GLN 66 HB3 -0.01 -0.05 0.23 -0.04 2.02 2.15 1w0yL1 GLN 66 HG2 -0.02 0.08 0.07 -0.04 2.40 2.49 1w0yL1 GLN 66 HG3 -0.02 -0.06 -0.14 -0.04 2.39 2.13 1w0yL1 GLN 66 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.89 1w0yL1 GLN 66 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 1w0yL1 SER 67 H 0.02 0.28 -0.18 -0.55 8.46 8.03 1w0yL1 SER 67 HA -0.03 0.04 0.29 -0.75 4.49 4.04 1w0yL1 SER 67 HB2 -0.15 -0.04 0.12 -0.04 3.95 3.85 1w0yL1 SER 67 HB3 -0.07 0.30 0.14 -0.04 3.93 4.26 1w0yL1 TYR 68 H -0.42 0.30 0.17 -0.55 8.29 7.78 1w0yL1 TYR 68 HA 0.00 0.20 0.75 -0.75 4.56 4.76 1w0yL1 TYR 68 HB2 0.01 -0.04 -0.05 -0.04 3.06 2.93 1w0yL1 TYR 68 HB3 -0.01 -0.07 -0.33 -0.04 2.98 2.53 1w0yL1 TYR 68 HD2 -0.01 -0.03 -0.35 -0.04 7.15 6.72 1w0yL1 TYR 68 HE2 -0.01 0.06 -0.14 -0.04 6.85 6.72 1w0yL1 ILE 69 H 0.24 0.37 0.21 -0.55 8.25 8.52 1w0yL1 ILE 69 HA -0.04 0.14 0.89 -0.75 4.18 4.42 1w0yL1 ILE 69 HB 0.10 0.01 0.10 -0.04 1.89 2.06 1w0yL1 ILE 69 HG12 -0.08 0.04 -0.05 -0.04 1.49 1.36 1w0yL1 ILE 69 HG13 -0.01 -0.06 -0.51 -0.04 1.21 0.58 1w0yL1 ILE 69 HG23 -0.29 -0.00 -0.23 -0.04 0.93 0.37 1w0yL1 ILE 69 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.74 1w0yL1 CYS 70 H 0.05 0.23 0.14 -0.55 8.50 8.37 1w0yL1 CYS 70 HA 0.15 0.23 0.93 -0.75 4.58 5.13 1w0yL1 CYS 70 HB2 0.08 0.24 0.12 -0.04 2.97 3.36 1w0yL1 CYS 70 HB3 0.06 -0.02 -0.22 -0.04 2.97 2.75 1w0yL1 PHE 71 H 0.35 0.78 0.33 -0.55 8.34 9.25 1w0yL1 PHE 71 HA 0.02 0.09 0.78 -0.75 4.62 4.76 1w0yL1 PHE 71 HB2 0.01 -0.01 0.22 -0.04 3.15 3.33 1w0yL1 PHE 71 HB3 0.01 0.04 0.02 -0.04 3.06 3.09 1w0yL1 PHE 71 HD2 0.02 0.10 0.00 -0.04 7.28 7.35 1w0yL1 PHE 71 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.29 1w0yL1 PHE 71 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1w0yL1 CYS 72 H 0.08 0.15 0.07 -0.55 8.50 8.24 1w0yL1 CYS 72 HA 0.07 0.14 0.71 -0.75 4.58 4.75 1w0yL1 CYS 72 HB2 0.09 0.13 -0.11 -0.04 2.97 3.03 1w0yL1 CYS 72 HB3 0.14 -0.00 -0.03 -0.04 2.97 3.04 1w0yL1 LEU 73 H 0.14 0.17 0.06 -0.55 8.37 8.19 1w0yL1 LEU 73 HA 0.09 0.15 0.62 -0.75 4.35 4.46 1w0yL1 LEU 73 HB2 0.28 0.03 0.08 -0.04 1.64 1.99 1w0yL1 LEU 73 HB3 0.15 -0.07 0.07 -0.04 1.64 1.75 1w0yL1 LEU 73 HG 0.04 0.16 -0.05 -0.04 1.64 1.75 1w0yL1 LEU 73 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1w0yL1 LEU 73 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1w0yL1 PRO 74 HA 0.02 0.08 0.40 -0.51 4.44 4.43 1w0yL1 PRO 74 HB2 0.01 -0.06 0.12 -0.04 2.28 2.30 1w0yL1 PRO 74 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1w0yL1 PRO 74 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1w0yL1 PRO 74 HG3 0.03 0.06 0.13 -0.04 2.03 2.21 1w0yL1 PRO 74 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 1w0yL1 PRO 74 HD3 0.06 0.19 0.25 -0.04 3.65 4.11 1w0yL1 ALA 75 H -0.05 0.08 -0.19 -0.55 8.40 7.69 1w0yL1 ALA 75 HA -0.22 0.10 0.47 -0.75 4.34 3.93 1w0yL1 ALA 75 HB3 -0.42 -0.03 0.13 -0.04 1.41 1.05 1w0yL1 PHE 76 H 0.01 0.62 -0.42 -0.55 8.34 8.00 1w0yL1 PHE 76 HA -0.06 0.30 1.11 -0.75 4.62 5.22 1w0yL1 PHE 76 HB2 -0.05 -0.06 0.04 -0.04 3.15 3.05 1w0yL1 PHE 76 HB3 -0.07 0.08 0.08 -0.04 3.06 3.11 1w0yL1 PHE 76 HD2 -0.19 0.03 -0.19 -0.04 7.28 6.90 1w0yL1 PHE 76 HE2 -0.72 -0.06 -0.06 -0.04 7.38 6.51 1w0yL1 PHE 76 HZ -0.11 -0.05 -0.02 -0.04 7.32 7.10 1w0yL1 GLU 77 H 0.12 0.43 0.25 -0.55 8.60 8.85 1w0yL1 GLU 77 HA 0.04 0.23 0.72 -0.75 4.29 4.53 1w0yL1 GLU 77 HB2 0.03 -0.06 -0.10 -0.04 2.09 1.92 1w0yL1 GLU 77 HB3 0.01 -0.11 0.14 -0.04 1.99 1.99 1w0yL1 GLU 77 HG2 0.00 0.14 -0.13 -0.04 2.34 2.31 1w0yL1 GLU 77 HG3 -0.01 -0.03 -0.50 -0.04 2.34 1.77 1w0yL1 GLY 78 H 0.02 0.19 0.09 -0.55 8.43 8.18 1w0yL1 GLY 78 HA2 0.02 0.08 0.40 -0.51 4.01 3.99 1w0yL1 GLY 78 HA3 0.04 0.06 0.83 -0.51 4.01 4.43 1w0yL1 ARG 79 H 0.01 0.18 0.16 -0.55 8.46 8.26 1w0yL1 ARG 79 HA -0.01 0.12 0.43 -0.75 4.34 4.12 1w0yL1 ARG 79 HB2 -0.01 0.00 0.17 -0.04 1.90 2.02 1w0yL1 ARG 79 HB3 0.03 -0.02 0.08 -0.04 1.80 1.85 1w0yL1 ARG 79 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 1w0yL1 ARG 79 HG3 -0.08 0.03 0.08 -0.04 1.67 1.66 1w0yL1 ARG 79 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1w0yL1 ARG 79 HD3 -0.10 0.04 -0.02 -0.04 3.22 3.10 1w0yL1 ASN 80 H 0.05 -0.06 -0.29 -0.55 8.53 7.67 1w0yL1 ASN 80 HA 0.09 0.25 0.75 -0.75 4.76 5.10 1w0yL1 ASN 80 HB2 0.04 -0.11 0.03 -0.04 2.88 2.81 1w0yL1 ASN 80 HB3 0.02 0.30 0.18 -0.04 2.79 3.25 1w0yL1 ASN 80 HD21 0.15 0.03 -0.10 -0.04 7.03 7.07 1w0yL1 ASN 80 HD22 0.07 -0.04 -0.05 -0.04 7.74 7.68 1w0yL1 CYS 81 H 0.04 0.39 -0.55 -0.55 8.50 7.83 1w0yL1 CYS 81 HA 0.06 0.15 0.09 -0.75 4.58 4.13 1w0yL1 CYS 81 HB2 -0.08 0.13 -0.00 -0.04 2.97 2.98 1w0yL1 CYS 81 HB3 -0.05 0.00 0.04 -0.04 2.97 2.91 1w0yL1 GLU 82 H 0.04 -0.17 -0.42 -0.55 8.60 7.51 1w0yL1 GLU 82 HA 0.02 0.14 0.39 -0.75 4.29 4.09 1w0yL1 GLU 82 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 1w0yL1 GLU 82 HB3 0.03 0.04 -0.01 -0.04 1.99 2.02 1w0yL1 GLU 82 HG2 0.06 0.04 -0.28 -0.04 2.34 2.12 1w0yL1 GLU 82 HG3 0.04 0.03 -0.04 -0.04 2.34 2.34 1w0yL1 THR 83 H 0.10 0.44 -0.26 -0.55 8.28 8.01 1w0yL1 THR 83 HA 0.16 0.17 0.80 -0.75 4.39 4.75 1w0yL1 THR 83 HB 0.06 -0.12 -0.16 -0.04 4.32 4.06 1w0yL1 THR 83 HG23 0.05 0.02 -0.26 -0.04 1.22 0.99 1w0yL1 HIS 84 H 0.29 0.18 0.15 -0.55 8.41 8.49 1w0yL1 HIS 84 HA -0.14 0.27 0.77 -0.75 4.63 4.78 1w0yL1 HIS 84 HB2 0.03 0.00 0.18 -0.04 3.26 3.43 1w0yL1 HIS 84 HB3 -0.04 -0.11 -0.03 -0.04 3.20 2.98 1w0yL1 HIS 84 HD2 0.10 -0.03 -0.00 -0.04 6.97 6.99 1w0yL1 HIS 84 HE1 0.13 0.00 -0.00 -0.04 7.75 7.83 1w0yL1 LYS 85 H -0.28 0.76 0.26 -0.55 8.42 8.61 1w0yL1 LYS 85 HA -0.04 0.06 0.33 -0.75 4.32 3.92 1w0yL1 LYS 85 HB2 -0.19 0.04 0.09 -0.04 1.87 1.78 1w0yL1 LYS 85 HB3 -0.08 -0.02 -0.05 -0.04 1.79 1.61 1w0yL1 LYS 85 HG2 -0.04 -0.06 -0.10 -0.04 1.46 1.21 1w0yL1 LYS 85 HG3 -0.09 0.02 -0.29 -0.04 1.46 1.06 1w0yL1 LYS 85 HD2 -0.09 0.24 0.02 -0.04 1.69 1.81 1w0yL1 LYS 85 HD3 -0.07 -0.08 -0.04 -0.04 1.68 1.45 1w0yL1 LYS 85 HE2 -0.02 -0.04 -0.14 -0.04 2.99 2.76 1w0yL1 LYS 85 HE3 -0.02 0.07 0.00 -0.04 2.99 3.00 1w0yL1 ASP 86 H -0.09 0.15 -0.13 -0.55 8.40 7.77 1w0yL1 ASP 86 HA -0.03 0.13 0.45 -0.75 4.63 4.43 1w0yL1 ASP 86 HB2 -0.00 0.02 0.00 -0.04 2.71 2.69 1w0yL1 ASP 86 HB3 -0.02 0.03 0.15 -0.04 2.70 2.82 1w0yL1 ASP 87 H 0.02 0.37 -0.79 -0.55 8.40 7.46 1w0yL1 ASP 87 HA -0.00 0.20 0.90 -0.75 4.63 4.97 1w0yL1 ASP 87 HB2 0.03 0.09 0.09 -0.04 2.71 2.88 1w0yL1 ASP 87 HB3 -0.02 -0.01 0.20 -0.04 2.70 2.83 1w0yL1 GLN 88 H -0.00 0.26 -0.23 -0.55 8.47 7.95 1w0yL1 GLN 88 HA 0.00 0.20 0.89 -0.75 4.36 4.70 1w0yL1 GLN 88 HB2 -0.00 0.09 0.07 -0.04 2.15 2.27 1w0yL1 GLN 88 HB3 0.00 -0.08 0.15 -0.04 2.02 2.06 1w0yL1 GLN 88 HG2 0.01 -0.03 -0.22 -0.04 2.40 2.12 1w0yL1 GLN 88 HG3 -0.00 -0.02 -0.03 -0.04 2.39 2.30 1w0yL1 GLN 88 HE21 0.03 -0.08 -0.06 -0.04 6.97 6.81 1w0yL1 GLN 88 HE22 0.03 0.03 -0.32 -0.04 7.69 7.39 1w0yL1 LEU 89 H -0.00 0.13 -0.23 -0.55 8.37 7.72 1w0yL1 LEU 89 HA -0.00 0.16 0.39 -0.75 4.35 4.14 1w0yL1 LEU 89 HB2 -0.00 0.02 0.07 -0.04 1.64 1.69 1w0yL1 LEU 89 HB3 0.00 -0.02 0.18 -0.04 1.64 1.77 1w0yL1 LEU 89 HG 0.01 -0.05 0.03 -0.04 1.64 1.59 1w0yL1 LEU 89 HD13 0.00 0.04 -0.08 -0.04 0.93 0.85 1w0yL1 LEU 89 HD23 0.01 0.00 0.05 -0.04 0.89 0.91 1w0yL1 ILE 90 H -0.00 0.63 0.30 -0.55 8.25 8.63 1w0yL1 ILE 90 HA -0.01 0.17 0.82 -0.75 4.18 4.41 1w0yL1 ILE 90 HB -0.01 -0.16 0.04 -0.04 1.89 1.71 1w0yL1 ILE 90 HG12 -0.00 0.31 -0.06 -0.04 1.49 1.70 1w0yL1 ILE 90 HG13 -0.01 -0.25 -0.02 -0.04 1.21 0.89 1w0yL1 ILE 90 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.72 1w0yL1 ILE 90 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1w0yL1 CYS 91 H -0.02 0.13 0.06 -0.55 8.50 8.13 1w0yL1 CYS 91 HA -0.01 0.14 0.15 -0.75 4.58 4.11 1w0yL1 CYS 91 HB2 -0.03 -0.06 0.02 -0.04 2.97 2.86 1w0yL1 CYS 91 HB3 -0.02 0.08 -0.10 -0.04 2.97 2.88 1w0yL1 VAL 92 H -0.01 0.07 -0.18 -0.55 8.24 7.56 1w0yL1 VAL 92 HA -0.01 0.12 0.44 -0.75 4.13 3.92 1w0yL1 VAL 92 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 1w0yL1 VAL 92 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 1w0yL1 VAL 92 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1w0yL1 ASN 93 H -0.01 0.23 -0.50 -0.55 8.53 7.71 1w0yL1 ASN 93 HA -0.00 0.10 0.73 -0.75 4.76 4.84 1w0yL1 ASN 93 HB2 -0.00 -0.07 0.08 -0.04 2.88 2.84 1w0yL1 ASN 93 HB3 -0.00 0.12 0.29 -0.04 2.79 3.16 1w0yL1 ASN 93 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1w0yL1 ASN 93 HD22 -0.00 0.65 0.15 -0.04 7.74 8.49 1w0yL1 GLU 94 H -0.00 0.24 0.11 -0.55 8.60 8.40 1w0yL1 GLU 94 HA -0.00 0.04 0.31 -0.75 4.29 3.89 1w0yL1 GLU 94 HB2 -0.00 0.19 -0.12 -0.04 2.09 2.12 1w0yL1 GLU 94 HB3 -0.00 0.02 0.16 -0.04 1.99 2.12 1w0yL1 GLU 94 HG2 -0.00 -0.08 -0.14 -0.04 2.34 2.08 1w0yL1 GLU 94 HG3 -0.01 0.03 -0.09 -0.04 2.34 2.24 1w0yL1 ASN 95 H -0.00 0.16 -0.32 -0.55 8.53 7.82 1w0yL1 ASN 95 HA 0.00 0.17 0.30 -0.75 4.76 4.48 1w0yL1 ASN 95 HB2 0.01 -0.10 -0.26 -0.04 2.88 2.48 1w0yL1 ASN 95 HB3 0.01 0.18 0.01 -0.04 2.79 2.94 1w0yL1 ASN 95 HD21 0.06 0.44 -0.13 -0.04 7.03 7.35 1w0yL1 ASN 95 HD22 0.02 0.37 -0.13 -0.04 7.74 7.95 1w0yL1 GLY 96 H -0.00 0.32 -0.49 -0.55 8.43 7.72 1w0yL1 GLY 96 HA2 0.00 0.09 0.04 -0.51 4.01 3.64 1w0yL1 GLY 96 HA3 0.00 -0.10 0.03 -0.51 4.01 3.44 1w0yL1 GLY 97 H 0.00 0.59 -0.60 -0.55 8.43 7.88 1w0yL1 GLY 97 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 1w0yL1 GLY 97 HA3 0.00 -0.00 0.43 -0.51 4.01 3.93 1w0yL1 CYS 98 H 0.01 0.67 -0.28 -0.55 8.50 8.35 1w0yL1 CYS 98 HA 0.00 0.05 0.57 -0.75 4.58 4.44 1w0yL1 CYS 98 HB2 0.02 0.07 -0.20 -0.04 2.97 2.83 1w0yL1 CYS 98 HB3 0.02 -0.13 -0.10 -0.04 2.97 2.72 1w0yL1 GLU 99 H -0.02 0.58 0.25 -0.55 8.60 8.87 1w0yL1 GLU 99 HA -0.03 0.09 0.41 -0.75 4.29 4.00 1w0yL1 GLU 99 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 1w0yL1 GLU 99 HB3 -0.07 -0.06 0.17 -0.04 1.99 1.99 1w0yL1 GLU 99 HG2 -0.09 0.01 -0.06 -0.04 2.34 2.15 1w0yL1 GLU 99 HG3 -0.04 0.03 0.08 -0.04 2.34 2.37 1w0yL1 GLN 100 H -0.05 0.10 -0.13 -0.55 8.47 7.85 1w0yL1 GLN 100 HA -0.05 0.26 1.01 -0.75 4.36 4.83 1w0yL1 GLN 100 HB2 -0.32 0.15 0.28 -0.04 2.15 2.22 1w0yL1 GLN 100 HB3 -0.51 -0.07 0.03 -0.04 2.02 1.43 1w0yL1 GLN 100 HG2 -0.25 0.17 -0.19 -0.04 2.40 2.09 1w0yL1 GLN 100 HG3 -0.23 -0.06 -0.24 -0.04 2.39 1.82 1w0yL1 GLN 100 HE21 -1.69 0.01 -0.10 -0.04 6.97 5.15 1w0yL1 GLN 100 HE22 -0.59 0.09 -0.09 -0.04 7.69 7.06 1w0yL1 TYR 101 H -0.07 0.48 0.13 -0.55 8.29 8.28 1w0yL1 TYR 101 HA -0.01 0.21 0.78 -0.75 4.56 4.78 1w0yL1 TYR 101 HB2 -0.00 -0.15 -0.10 -0.04 3.06 2.77 1w0yL1 TYR 101 HB3 -0.01 0.04 -0.06 -0.04 2.98 2.91 1w0yL1 TYR 101 HD2 -0.00 0.10 -0.47 -0.04 7.15 6.74 1w0yL1 TYR 101 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1w0yL1 CYS 102 H 0.07 0.21 0.15 -0.55 8.50 8.38 1w0yL1 CYS 102 HA 0.04 0.31 0.96 -0.75 4.58 5.13 1w0yL1 CYS 102 HB2 0.03 0.22 -0.25 -0.04 2.97 2.93 1w0yL1 CYS 102 HB3 0.01 -0.08 0.01 -0.04 2.97 2.87 1w0yL1 SER 103 H -0.01 0.89 0.27 -0.55 8.46 9.06 1w0yL1 SER 103 HA -0.11 0.11 0.99 -0.75 4.49 4.72 1w0yL1 SER 103 HB2 -0.09 -0.03 0.12 -0.04 3.95 3.90 1w0yL1 SER 103 HB3 -0.26 0.08 0.03 -0.04 3.93 3.73 1w0yL1 ASP 104 H -0.15 0.10 0.13 -0.55 8.40 7.92 1w0yL1 ASP 104 HA -0.10 0.09 0.53 -0.75 4.63 4.39 1w0yL1 ASP 104 HB2 -0.09 0.01 0.04 -0.04 2.71 2.63 1w0yL1 ASP 104 HB3 -0.05 0.04 0.01 -0.04 2.70 2.65 1w0yL1 HIS 105 H 0.01 0.29 -0.02 -0.55 8.41 8.15 1w0yL1 HIS 105 HA -0.00 0.07 0.61 -0.75 4.63 4.55 1w0yL1 HIS 105 HB2 0.00 0.18 -0.18 -0.04 3.26 3.23 1w0yL1 HIS 105 HB3 0.00 -0.03 -0.08 -0.04 3.20 3.04 1w0yL1 HIS 105 HD2 0.01 0.08 -0.03 -0.04 6.97 6.98 1w0yL1 HIS 105 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.62 1w0yL1 THR 106 H 0.07 0.13 0.05 -0.55 8.28 7.98 1w0yL1 THR 106 HA 0.03 0.04 0.48 -0.75 4.39 4.18 1w0yL1 THR 106 HB 0.02 0.05 0.00 -0.04 4.32 4.34 1w0yL1 THR 106 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1w0yL1 GLY 107 H 0.02 0.16 0.18 -0.55 8.43 8.24 1w0yL1 GLY 107 HA2 0.01 -0.02 0.41 -0.51 4.01 3.90 1w0yL1 GLY 107 HA3 0.01 0.11 0.70 -0.51 4.01 4.32 1w0yL1 THR 108 H 0.03 0.16 -0.46 -0.55 8.28 7.47 1w0yL1 THR 108 HA 0.01 0.09 0.57 -0.75 4.39 4.31 1w0yL1 THR 108 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 1w0yL1 THR 108 HG23 0.02 0.04 -0.17 -0.04 1.22 1.07 1w0yL1 LYS 109 H 0.02 0.07 0.13 -0.55 8.42 8.08 1w0yL1 LYS 109 HA 0.04 0.19 0.81 -0.75 4.32 4.59 1w0yL1 LYS 109 HB2 0.02 0.02 0.17 -0.04 1.87 2.05 1w0yL1 LYS 109 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 1w0yL1 LYS 109 HG2 0.02 -0.12 0.04 -0.04 1.46 1.35 1w0yL1 LYS 109 HG3 0.04 0.28 -0.24 -0.04 1.46 1.50 1w0yL1 LYS 109 HD2 0.01 -0.06 0.03 -0.04 1.69 1.63 1w0yL1 LYS 109 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 1w0yL1 LYS 109 HE2 0.02 0.14 0.04 -0.04 2.99 3.15 1w0yL1 LYS 109 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1w0yL1 ARG 110 H 0.04 0.17 0.19 -0.55 8.46 8.32 1w0yL1 ARG 110 HA 0.11 0.09 0.60 -0.75 4.34 4.38 1w0yL1 ARG 110 HB2 0.00 0.01 -0.06 -0.04 1.90 1.82 1w0yL1 ARG 110 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 1w0yL1 ARG 110 HG2 0.01 -0.02 -0.17 -0.04 1.67 1.44 1w0yL1 ARG 110 HG3 0.03 -0.06 0.07 -0.04 1.67 1.67 1w0yL1 ARG 110 HD2 0.04 -0.03 -0.90 -0.04 3.22 2.29 1w0yL1 ARG 110 HD3 0.02 -0.06 -0.31 -0.04 3.22 2.83 1w0yL1 SER 111 H 0.11 0.49 0.32 -0.55 8.46 8.84 1w0yL1 SER 111 HA 0.08 0.20 0.87 -0.75 4.49 4.88 1w0yL1 SER 111 HB2 0.11 0.03 0.06 -0.04 3.95 4.10 1w0yL1 SER 111 HB3 0.17 0.02 0.01 -0.04 3.93 4.09 1w0yL1 CYS 112 H 0.05 0.24 0.22 -0.55 8.50 8.46 1w0yL1 CYS 112 HA 0.05 0.24 1.11 -0.75 4.58 5.22 1w0yL1 CYS 112 HB2 0.02 0.19 0.18 -0.04 2.97 3.33 1w0yL1 CYS 112 HB3 0.02 -0.04 0.09 -0.04 2.97 2.99 1w0yL1 ARG 113 H 0.09 0.52 0.15 -0.55 8.46 8.66 1w0yL1 ARG 113 HA 0.03 0.23 0.85 -0.75 4.34 4.69 1w0yL1 ARG 113 HB2 0.21 -0.07 -0.09 -0.04 1.90 1.91 1w0yL1 ARG 113 HB3 0.11 -0.01 0.10 -0.04 1.80 1.96 1w0yL1 ARG 113 HG2 0.07 0.04 -0.06 -0.04 1.67 1.68 1w0yL1 ARG 113 HG3 0.08 -0.01 -0.73 -0.04 1.67 0.98 1w0yL1 ARG 113 HD2 0.09 -0.00 -0.08 -0.04 3.22 3.18 1w0yL1 ARG 113 HD3 0.08 0.02 -0.14 -0.04 3.22 3.14 1w0yL1 CYS 114 H -0.02 0.27 0.13 -0.55 8.50 8.33 1w0yL1 CYS 114 HA -0.36 0.11 0.82 -0.75 4.58 4.41 1w0yL1 CYS 114 HB2 0.00 0.08 -0.27 -0.04 2.97 2.74 1w0yL1 CYS 114 HB3 -0.05 0.01 -0.15 -0.04 2.97 2.73 1w0yL1 HIS 115 H -0.30 0.12 0.04 -0.55 8.41 7.72 1w0yL1 HIS 115 HA -0.04 0.06 0.47 -0.75 4.63 4.36 1w0yL1 HIS 115 HB2 -0.33 -0.00 0.04 -0.04 3.26 2.93 1w0yL1 HIS 115 HB3 -0.11 0.05 0.01 -0.04 3.20 3.11 1w0yL1 HIS 115 HD2 0.23 0.01 -0.00 -0.04 6.97 7.16 1w0yL1 HIS 115 HE1 0.09 -0.03 0.03 -0.04 7.75 7.79 1w0yL1 GLU 116 H -0.39 0.08 0.16 -0.55 8.60 7.90 1w0yL1 GLU 116 HA 0.05 0.07 0.45 -0.75 4.29 4.11 1w0yL1 GLU 116 HB2 -0.07 0.03 0.16 -0.04 2.09 2.17 1w0yL1 GLU 116 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 1w0yL1 GLU 116 HG2 0.05 0.00 -0.05 -0.04 2.34 2.30 1w0yL1 GLU 116 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1w0yL1 GLY 117 H 0.06 0.17 0.20 -0.55 8.43 8.31 1w0yL1 GLY 117 HA2 -0.04 -0.03 0.34 -0.51 4.01 3.78 1w0yL1 GLY 117 HA3 -0.03 0.11 0.65 -0.51 4.01 4.23 1w0yL1 TYR 118 H 0.18 0.39 -0.09 -0.55 8.29 8.21 1w0yL1 TYR 118 HA -0.01 0.25 0.91 -0.75 4.56 4.96 1w0yL1 TYR 118 HB2 -0.02 0.11 -0.14 -0.04 3.06 2.97 1w0yL1 TYR 118 HB3 -0.03 -0.09 -0.13 -0.04 2.98 2.69 1w0yL1 TYR 118 HD2 0.01 0.05 -0.47 -0.04 7.15 6.70 1w0yL1 TYR 118 HE2 -0.06 0.01 -0.11 -0.04 6.85 6.65 1w0yL1 SER 119 H 0.13 0.44 0.30 -0.55 8.46 8.77 1w0yL1 SER 119 HA 0.05 0.11 0.81 -0.75 4.49 4.70 1w0yL1 SER 119 HB2 0.02 -0.01 -0.24 -0.04 3.95 3.68 1w0yL1 SER 119 HB3 0.02 0.01 -0.06 -0.04 3.93 3.86 1w0yL1 LEU 120 H 0.02 0.13 0.11 -0.55 8.37 8.08 1w0yL1 LEU 120 HA 0.01 0.25 0.58 -0.75 4.35 4.43 1w0yL1 LEU 120 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.53 1w0yL1 LEU 120 HB3 0.01 -0.03 0.11 -0.04 1.64 1.69 1w0yL1 LEU 120 HG 0.01 0.06 -0.19 -0.04 1.64 1.48 1w0yL1 LEU 120 HD13 -0.00 0.05 -0.50 -0.04 0.93 0.44 1w0yL1 LEU 120 HD23 0.02 0.05 0.00 -0.04 0.89 0.92 1w0yL1 LEU 121 H 0.01 0.72 0.26 -0.55 8.37 8.82 1w0yL1 LEU 121 HA 0.01 0.15 0.46 -0.75 4.35 4.22 1w0yL1 LEU 121 HB2 0.01 -0.13 0.09 -0.04 1.64 1.57 1w0yL1 LEU 121 HB3 0.01 -0.10 0.15 -0.04 1.64 1.65 1w0yL1 LEU 121 HG 0.02 0.07 -0.25 -0.04 1.64 1.44 1w0yL1 LEU 121 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 1w0yL1 LEU 121 HD23 0.01 0.02 -0.08 -0.04 0.89 0.80 1w0yL1 ALA 122 H 0.01 0.17 0.15 -0.55 8.40 8.18 1w0yL1 ALA 122 HA 0.01 0.17 0.46 -0.75 4.34 4.22 1w0yL1 ALA 122 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1w0yL1 ASP 123 H 0.00 -0.01 -0.36 -0.55 8.40 7.48 1w0yL1 ASP 123 HA 0.00 0.20 0.61 -0.75 4.63 4.69 1w0yL1 ASP 123 HB2 0.00 0.10 0.14 -0.04 2.71 2.91 1w0yL1 ASP 123 HB3 0.00 0.02 0.07 -0.04 2.70 2.75 1w0yL1 GLY 124 H 0.01 0.42 -0.49 -0.55 8.43 7.81 1w0yL1 GLY 124 HA2 0.01 0.07 0.26 -0.51 4.01 3.84 1w0yL1 GLY 124 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 1w0yL1 VAL 125 H 0.00 -0.18 -0.53 -0.55 8.24 6.98 1w0yL1 VAL 125 HA 0.00 0.25 1.01 -0.75 4.13 4.64 1w0yL1 VAL 125 HB -0.00 0.08 0.06 -0.04 2.12 2.22 1w0yL1 VAL 125 HG13 0.01 0.03 -0.17 -0.04 0.97 0.79 1w0yL1 VAL 125 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1w0yL1 SER 126 H -0.00 -0.11 0.06 -0.55 8.46 7.86 1w0yL1 SER 126 HA -0.02 0.21 0.80 -0.75 4.49 4.73 1w0yL1 SER 126 HB2 0.00 -0.14 0.07 -0.04 3.95 3.84 1w0yL1 SER 126 HB3 0.00 0.13 0.04 -0.04 3.93 4.06 1w0yL1 CYS 127 H -0.02 0.25 0.20 -0.55 8.50 8.39 1w0yL1 CYS 127 HA 0.02 0.33 0.93 -0.75 4.58 5.12 1w0yL1 CYS 127 HB2 -0.14 0.03 0.00 -0.04 2.97 2.82 1w0yL1 CYS 127 HB3 -0.00 -0.03 -0.11 -0.04 2.97 2.78 1w0yL1 THR 128 H 0.10 0.51 0.33 -0.55 8.28 8.68 1w0yL1 THR 128 HA 0.11 0.21 0.89 -0.75 4.39 4.84 1w0yL1 THR 128 HB 0.03 -0.07 -0.15 -0.04 4.32 4.08 1w0yL1 THR 128 HG23 0.02 0.04 -0.08 -0.04 1.22 1.16 1w0yL1 PRO 129 HA -0.47 0.21 0.72 -0.51 4.44 4.39 1w0yL1 PRO 129 HB2 -0.14 0.09 0.08 -0.04 2.28 2.27 1w0yL1 PRO 129 HB3 -0.33 0.01 0.13 -0.04 2.02 1.80 1w0yL1 PRO 129 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 1w0yL1 PRO 129 HG3 -0.04 0.03 0.05 -0.04 2.03 2.04 1w0yL1 PRO 129 HD2 -0.01 0.11 0.21 -0.04 3.68 3.95 1w0yL1 PRO 129 HD3 0.09 0.14 0.26 -0.04 3.65 4.10 1w0yL1 THR 130 H -0.20 0.68 0.33 -0.55 8.28 8.54 1w0yL1 THR 130 HA -0.06 0.22 0.91 -0.75 4.39 4.70 1w0yL1 THR 130 HB -0.03 -0.02 0.06 -0.04 4.32 4.28 1w0yL1 THR 130 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.87 1w0yL1 VAL 131 H -0.16 0.11 0.14 -0.55 8.24 7.79 1w0yL1 VAL 131 HA -0.07 0.23 0.88 -0.75 4.13 4.42 1w0yL1 VAL 131 HB -0.03 -0.12 0.10 -0.04 2.12 2.02 1w0yL1 VAL 131 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 1w0yL1 VAL 131 HG23 -0.11 0.04 -0.26 -0.04 0.95 0.58 1w0yL1 GLU 132 H -0.09 0.10 0.12 -0.55 8.60 8.18 1w0yL1 GLU 132 HA -0.23 0.17 0.53 -0.75 4.29 4.00 1w0yL1 GLU 132 HB2 -0.19 0.02 0.07 -0.04 2.09 1.95 1w0yL1 GLU 132 HB3 -0.19 -0.06 0.12 -0.04 1.99 1.82 1w0yL1 GLU 132 HG2 -1.55 0.02 -0.24 -0.04 2.34 0.52 1w0yL1 GLU 132 HG3 -0.50 0.03 0.04 -0.04 2.34 1.87 1w0yL1 TYR 133 H -0.02 -0.04 -0.12 -0.55 8.29 7.56 1w0yL1 TYR 133 HA -0.04 0.28 0.84 -0.75 4.56 4.89 1w0yL1 TYR 133 HB2 -0.02 -0.08 0.12 -0.04 3.06 3.04 1w0yL1 TYR 133 HB3 -0.02 0.04 0.11 -0.04 2.98 3.07 1w0yL1 TYR 133 HD2 -0.02 0.01 0.01 -0.04 7.15 7.11 1w0yL1 TYR 133 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 1w0yL1 PRO 134 HA -0.09 -0.02 0.52 -0.51 4.44 4.34 1w0yL1 PRO 134 HB2 -0.65 0.12 -0.01 -0.04 2.28 1.70 1w0yL1 PRO 134 HB3 -0.50 -0.02 0.12 -0.04 2.02 1.59 1w0yL1 PRO 134 HG2 -0.06 0.01 -0.03 -0.04 2.03 1.92 1w0yL1 PRO 134 HG3 -0.21 0.05 0.01 -0.04 2.03 1.84 1w0yL1 PRO 134 HD2 -0.05 0.19 -0.04 -0.04 3.68 3.74 1w0yL1 PRO 134 HD3 -0.15 0.23 -0.42 -0.04 3.65 3.27 1w0yL1 CYS 135 H 0.05 0.08 0.16 -0.55 8.50 8.23 1w0yL1 CYS 135 HA 0.04 0.07 0.42 -0.75 4.58 4.35 1w0yL1 CYS 135 HB2 -0.02 -0.02 0.09 -0.04 2.97 2.98 1w0yL1 CYS 135 HB3 0.04 0.00 0.14 -0.04 2.97 3.10 1w0yL1 GLY 136 H 0.02 0.11 0.14 -0.55 8.43 8.14 1w0yL1 GLY 136 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 1w0yL1 GLY 136 HA3 0.01 0.09 0.36 -0.51 4.01 3.95 1w0yL1 LYS 137 H 0.06 0.34 -0.38 -0.55 8.42 7.89 1w0yL1 LYS 137 HA 0.04 0.16 0.90 -0.75 4.32 4.67 1w0yL1 LYS 137 HB2 0.06 0.08 -0.04 -0.04 1.87 1.93 1w0yL1 LYS 137 HB3 0.05 -0.05 -0.08 -0.04 1.79 1.66 1w0yL1 LYS 137 HG2 0.16 0.10 -0.24 -0.04 1.46 1.43 1w0yL1 LYS 137 HG3 0.07 -0.01 -0.08 -0.04 1.46 1.40 1w0yL1 LYS 137 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 1w0yL1 LYS 137 HD3 0.08 0.07 -0.21 -0.04 1.68 1.58 1w0yL1 LYS 137 HE2 0.25 -0.00 -0.08 -0.04 2.99 3.12 1w0yL1 LYS 137 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.02 1w0yL1 ILE 138 H 0.03 0.19 0.05 -0.55 8.25 7.97 1w0yL1 ILE 138 HA 0.03 0.21 0.77 -0.75 4.18 4.43 1w0yL1 ILE 138 HB 0.02 0.01 0.17 -0.04 1.89 2.05 1w0yL1 ILE 138 HG12 0.01 0.02 -0.07 -0.04 1.49 1.41 1w0yL1 ILE 138 HG13 0.02 -0.01 -0.24 -0.04 1.21 0.94 1w0yL1 ILE 138 HG23 0.02 -0.04 -0.06 -0.04 0.93 0.81 1w0yL1 ILE 138 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1w0yL1 PRO 139 HA 0.07 0.09 0.34 -0.51 4.44 4.42 1w0yL1 PRO 139 HB2 0.09 -0.04 0.10 -0.04 2.28 2.38 1w0yL1 PRO 139 HB3 0.21 0.07 0.07 -0.04 2.02 2.33 1w0yL1 PRO 139 HG2 0.10 0.02 0.09 -0.04 2.03 2.19 1w0yL1 PRO 139 HG3 0.25 0.10 0.08 -0.04 2.03 2.42 1w0yL1 PRO 139 HD2 0.04 0.03 0.19 -0.04 3.68 3.90 1w0yL1 PRO 139 HD3 0.07 0.62 0.31 -0.04 3.65 4.60 1w0yL1 ILE 140 H 0.03 0.08 -0.15 -0.55 8.25 7.66 1w0yL1 ILE 140 HA 0.03 0.14 0.37 -0.75 4.18 3.96 1w0yL1 ILE 140 HB 0.01 0.03 0.11 -0.04 1.89 2.00 1w0yL1 ILE 140 HG12 0.01 -0.08 -0.03 -0.04 1.49 1.36 1w0yL1 ILE 140 HG13 0.01 0.07 -0.27 -0.04 1.21 0.98 1w0yL1 ILE 140 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 1w0yL1 ILE 140 HD13 0.01 -0.00 -0.03 -0.04 0.88 0.81 1w0yL1 LEU 141 H 0.02 0.49 -0.27 -0.55 8.37 8.07 1w0yL1 LEU 141 HA 0.01 0.14 0.83 -0.75 4.35 4.58 1w0yL1 LEU 141 HB2 0.02 0.05 0.08 -0.04 1.64 1.74 1w0yL1 LEU 141 HB3 0.01 -0.03 0.10 -0.04 1.64 1.67 1w0yL1 LEU 141 HG 0.01 -0.08 -0.05 -0.04 1.64 1.48 1w0yL1 LEU 141 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 1w0yL1 LEU 141 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 1w0yL1 GLU 142 H 0.02 0.25 -0.19 -0.55 8.60 8.14 1w0yL1 GLU 142 HA 0.01 0.11 0.36 -0.75 4.29 4.01 1w0yL1 GLU 142 HB2 0.02 0.12 0.07 -0.04 2.09 2.25 1w0yL1 GLU 142 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 1w0yL1 GLU 142 HG2 0.02 0.00 -0.21 -0.04 2.34 2.12 1w0yL1 GLU 142 HG3 0.02 -0.01 -0.16 -0.04 2.34 2.15