============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 18 0.840 12.259 80.624 18.819 -99.200 -91.000 PHE 19 1.000 11.852 78.151 14.611 -99.200 -91.000 TRP 23 1.040 14.964 85.199 18.956 -99.200 -91.000 TRP6 23 1.020 13.272 86.828 19.230 -99.200 -91.000 TYR 24 0.840 21.465 91.148 20.135 -99.200 -91.000 HIS 27 0.900 15.412 91.503 31.391 -99.200 -91.000 PHE 28 1.000 21.940 85.245 33.210 -99.200 -91.000 TYR 39 0.840 28.331 81.913 30.720 -99.200 -91.000 PHE 43 1.000 18.458 81.733 20.466 -99.200 -91.000 TYR 57 0.840 29.124 85.593 21.468 -99.200 -91.000 HIS 58 0.900 26.189 79.792 25.619 -99.200 -91.000 TYR 59 0.840 31.930 88.537 27.004 -99.200 -91.000 PHE 67 1.000 30.164 78.414 25.428 -99.200 -91.000 TYR 68 0.840 31.875 82.559 18.335 -99.200 -91.000 TYR 82 0.840 14.525 74.690 18.822 -99.200 -91.000 TYR 86 0.840 25.502 70.631 22.836 -99.200 -91.000 TYR 105 0.840 20.330 73.386 22.104 -99.200 -91.000 HIS 120 0.900 13.366 75.242 30.736 -99.200 -91.000 TYR 134 0.840 12.083 79.171 33.225 -99.200 -91.000 HIS 139 0.900 13.651 89.643 16.739 -99.200 -91.000 PHE 163 1.000 13.758 85.815 34.359 -99.200 -91.000 TYR 173 0.840 25.575 90.755 23.023 -99.200 -91.000 PHE 177 1.000 28.360 82.113 15.414 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm1X1 MET 0 HA 0.00 -0.11 0.22 -0.75 4.52 3.88 1pm1X1 MET 0 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1pm1X1 MET 0 HB3 0.00 -0.06 0.07 -0.04 2.03 2.00 1pm1X1 MET 0 HG2 0.01 0.16 -0.16 -0.04 2.63 2.60 1pm1X1 MET 0 HG3 0.01 -0.03 0.03 -0.04 2.56 2.53 1pm1X1 MET 0 HE3 0.01 0.02 -0.05 -0.04 2.10 2.04 1pm1X1 ASP 1 H 0.00 0.04 0.08 -0.55 8.40 7.97 1pm1X1 ASP 1 HA -0.00 0.01 0.35 -0.75 4.63 4.24 1pm1X1 ASP 1 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1pm1X1 ASP 1 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 1pm1X1 CYS 2 H 0.00 0.06 0.11 -0.55 8.50 8.13 1pm1X1 CYS 2 HA 0.02 -0.00 0.46 -0.75 4.58 4.30 1pm1X1 CYS 2 HB2 0.02 -0.00 -0.09 -0.04 2.97 2.86 1pm1X1 CYS 2 HB3 0.07 0.09 -0.07 -0.04 2.97 3.02 1pm1X1 SER 3 H 0.08 0.07 0.12 -0.55 8.46 8.19 1pm1X1 SER 3 HA 0.01 0.09 0.51 -0.75 4.49 4.35 1pm1X1 SER 3 HB2 0.06 0.06 0.09 -0.04 3.95 4.12 1pm1X1 SER 3 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92 1pm1X1 THR 4 H -0.01 0.16 0.15 -0.55 8.28 8.03 1pm1X1 THR 4 HA -0.02 0.19 0.74 -0.75 4.39 4.54 1pm1X1 THR 4 HB -0.01 0.01 0.14 -0.04 4.32 4.42 1pm1X1 THR 4 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1pm1X1 ASN 5 H -0.03 0.03 -0.25 -0.55 8.53 7.72 1pm1X1 ASN 5 HA -0.03 0.20 0.67 -0.75 4.76 4.85 1pm1X1 ASN 5 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.93 1pm1X1 ASN 5 HB3 -0.01 0.05 0.16 -0.04 2.79 2.94 1pm1X1 ASN 5 HD21 -0.00 0.01 -0.00 -0.04 7.03 6.99 1pm1X1 ASN 5 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 1pm1X1 ILE 6 H -0.08 0.47 -0.64 -0.55 8.25 7.46 1pm1X1 ILE 6 HA -0.10 0.14 0.71 -0.75 4.18 4.18 1pm1X1 ILE 6 HB -0.19 0.02 -0.11 -0.04 1.89 1.57 1pm1X1 ILE 6 HG12 -0.34 -0.14 -0.58 -0.04 1.49 0.39 1pm1X1 ILE 6 HG13 -1.38 -0.03 -0.17 -0.04 1.21 -0.41 1pm1X1 ILE 6 HG23 -0.15 -0.01 -0.22 -0.04 0.93 0.51 1pm1X1 ILE 6 HD13 -0.23 0.04 -0.06 -0.04 0.88 0.59 1pm1X1 SER 7 H -0.05 0.29 0.07 -0.55 8.46 8.22 1pm1X1 SER 7 HA -0.03 0.17 0.78 -0.75 4.49 4.66 1pm1X1 SER 7 HB2 -0.02 -0.02 -0.09 -0.04 3.95 3.78 1pm1X1 SER 7 HB3 -0.01 0.08 -0.03 -0.04 3.93 3.93 1pm1X1 PRO 8 HA -0.02 0.04 0.31 -0.51 4.44 4.25 1pm1X1 PRO 8 HB2 0.00 0.14 -0.32 -0.04 2.28 2.06 1pm1X1 PRO 8 HB3 0.00 -0.07 -0.31 -0.04 2.02 1.61 1pm1X1 PRO 8 HG2 0.00 -0.01 -0.10 -0.04 2.03 1.89 1pm1X1 PRO 8 HG3 -0.01 0.02 -0.11 -0.04 2.03 1.89 1pm1X1 PRO 8 HD2 -0.01 0.11 0.11 -0.04 3.68 3.85 1pm1X1 PRO 8 HD3 -0.01 0.16 0.12 -0.04 3.65 3.88 1pm1X1 LYS 9 H -0.02 0.15 0.20 -0.55 8.42 8.20 1pm1X1 LYS 9 HA -0.00 0.19 0.96 -0.75 4.32 4.71 1pm1X1 LYS 9 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1pm1X1 LYS 9 HB3 -0.00 0.15 -0.01 -0.04 1.79 1.88 1pm1X1 LYS 9 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1pm1X1 LYS 9 HG3 -0.01 0.05 0.03 -0.04 1.46 1.48 1pm1X1 LYS 9 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 1pm1X1 LYS 9 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.64 1pm1X1 LYS 9 HE2 -0.01 -0.06 0.09 -0.04 2.99 2.98 1pm1X1 LYS 9 HE3 -0.01 0.03 0.08 -0.04 2.99 3.06 1pm1X1 GLN 10 H 0.00 0.19 0.20 -0.55 8.47 8.32 1pm1X1 GLN 10 HA 0.02 0.07 0.66 -0.75 4.36 4.35 1pm1X1 GLN 10 HB2 0.01 0.00 0.14 -0.04 2.15 2.26 1pm1X1 GLN 10 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1pm1X1 GLN 10 HG2 0.01 0.16 0.03 -0.04 2.40 2.56 1pm1X1 GLN 10 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 1pm1X1 GLN 10 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 1pm1X1 GLN 10 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 1pm1X1 GLY 11 H 0.03 0.17 0.15 -0.55 8.43 8.23 1pm1X1 GLY 11 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1pm1X1 GLY 11 HA3 0.02 0.12 0.04 -0.51 4.01 3.67 1pm1X1 LEU 12 H 0.02 0.11 -0.30 -0.55 8.37 7.65 1pm1X1 LEU 12 HA 0.03 0.16 0.75 -0.75 4.35 4.54 1pm1X1 LEU 12 HB2 0.01 -0.02 -0.08 -0.04 1.64 1.51 1pm1X1 LEU 12 HB3 0.02 -0.04 -0.04 -0.04 1.64 1.53 1pm1X1 LEU 12 HG -0.00 0.07 -0.22 -0.04 1.64 1.45 1pm1X1 LEU 12 HD13 -0.04 0.00 -0.29 -0.04 0.93 0.56 1pm1X1 LEU 12 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1pm1X1 ASP 13 H 0.06 0.21 0.10 -0.55 8.40 8.22 1pm1X1 ASP 13 HA 0.08 0.17 0.72 -0.75 4.63 4.84 1pm1X1 ASP 13 HB2 0.06 0.09 0.09 -0.04 2.71 2.92 1pm1X1 ASP 13 HB3 0.09 0.01 0.18 -0.04 2.70 2.93 1pm1X1 LYS 14 H 0.13 0.27 0.11 -0.55 8.42 8.38 1pm1X1 LYS 14 HA 0.18 0.07 0.14 -0.75 4.32 3.95 1pm1X1 LYS 14 HB2 0.52 0.03 0.02 -0.04 1.87 2.40 1pm1X1 LYS 14 HB3 0.23 0.06 0.03 -0.04 1.79 2.07 1pm1X1 LYS 14 HG2 0.16 0.00 0.06 -0.04 1.46 1.64 1pm1X1 LYS 14 HG3 0.22 0.03 -0.16 -0.04 1.46 1.51 1pm1X1 LYS 14 HD2 0.27 0.00 -0.09 -0.04 1.69 1.83 1pm1X1 LYS 14 HD3 0.19 0.04 -0.04 -0.04 1.68 1.83 1pm1X1 LYS 14 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 1pm1X1 LYS 14 HE3 0.10 0.02 -0.05 -0.04 2.99 3.01 1pm1X1 ALA 15 H 0.15 0.05 -0.25 -0.55 8.40 7.81 1pm1X1 ALA 15 HA 0.19 0.17 0.44 -0.75 4.34 4.39 1pm1X1 ALA 15 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 1pm1X1 LYS 16 H 0.15 0.24 -0.37 -0.55 8.42 7.88 1pm1X1 LYS 16 HA 0.16 0.12 0.45 -0.75 4.32 4.29 1pm1X1 LYS 16 HB2 0.16 0.08 -0.13 -0.04 1.87 1.94 1pm1X1 LYS 16 HB3 0.20 0.09 -0.29 -0.04 1.79 1.75 1pm1X1 LYS 16 HG2 0.11 0.04 -0.17 -0.04 1.46 1.40 1pm1X1 LYS 16 HG3 0.10 -0.07 -0.07 -0.04 1.46 1.39 1pm1X1 LYS 16 HD2 0.09 0.08 0.00 -0.04 1.69 1.81 1pm1X1 LYS 16 HD3 0.10 -0.16 -0.17 -0.04 1.68 1.41 1pm1X1 LYS 16 HE2 0.07 0.02 -0.06 -0.04 2.99 2.98 1pm1X1 LYS 16 HE3 0.06 0.01 0.01 -0.04 2.99 3.02 1pm1X1 TYR 17 H 0.25 0.11 -0.32 -0.55 8.29 7.78 1pm1X1 TYR 17 HA 0.41 0.11 0.59 -0.75 4.56 4.92 1pm1X1 TYR 17 HB2 -0.05 -0.09 -0.06 -0.04 3.06 2.82 1pm1X1 TYR 17 HB3 -0.25 0.02 0.04 -0.04 2.98 2.75 1pm1X1 TYR 17 HD2 -0.95 -0.01 -0.15 -0.04 7.15 6.00 1pm1X1 TYR 17 HE2 -0.08 -0.03 -0.20 -0.04 6.85 6.50 1pm1X1 PHE 18 H 0.19 0.53 -0.06 -0.55 8.34 8.44 1pm1X1 PHE 18 HA -0.05 0.20 0.37 -0.75 4.62 4.39 1pm1X1 PHE 18 HB2 0.09 -0.01 0.15 -0.04 3.15 3.33 1pm1X1 PHE 18 HB3 0.04 -0.06 0.11 -0.04 3.06 3.10 1pm1X1 PHE 18 HD2 0.13 0.06 -0.36 -0.04 7.28 7.07 1pm1X1 PHE 18 HE2 0.15 -0.04 -0.19 -0.04 7.38 7.26 1pm1X1 PHE 18 HZ 0.18 -0.03 -0.20 -0.04 7.32 7.23 1pm1X1 SER 19 H -0.08 0.57 -0.06 -0.55 8.46 8.34 1pm1X1 SER 19 HA -0.08 -0.03 0.69 -0.75 4.49 4.32 1pm1X1 SER 19 HB2 0.02 0.23 -0.33 -0.04 3.95 3.83 1pm1X1 SER 19 HB3 -0.05 0.09 -0.18 -0.04 3.93 3.75 1pm1X1 GLY 20 H -0.21 0.04 0.13 -0.55 8.43 7.85 1pm1X1 GLY 20 HA2 -0.28 -0.06 0.34 -0.51 4.01 3.50 1pm1X1 GLY 20 HA3 -0.54 0.04 0.35 -0.51 4.01 3.36 1pm1X1 LYS 21 H -0.35 0.10 0.29 -0.55 8.42 7.90 1pm1X1 LYS 21 HA -0.40 0.26 0.91 -0.75 4.32 4.34 1pm1X1 LYS 21 HB2 -0.31 -0.01 0.07 -0.04 1.87 1.59 1pm1X1 LYS 21 HB3 -0.22 0.15 0.01 -0.04 1.79 1.69 1pm1X1 LYS 21 HG2 -0.18 -0.08 0.09 -0.04 1.46 1.25 1pm1X1 LYS 21 HG3 -0.33 0.02 -0.21 -0.04 1.46 0.90 1pm1X1 LYS 21 HD2 -0.08 -0.07 -0.07 -0.04 1.69 1.43 1pm1X1 LYS 21 HD3 -0.33 -0.04 -0.13 -0.04 1.68 1.14 1pm1X1 LYS 21 HE2 -0.13 0.31 -0.29 -0.04 2.99 2.84 1pm1X1 LYS 21 HE3 -0.10 -0.07 -0.07 -0.04 2.99 2.71 1pm1X1 TRP 22 H -0.35 0.72 0.41 -0.55 7.97 8.20 1pm1X1 TRP 22 HA -0.16 0.26 0.92 -0.75 4.62 4.89 1pm1X1 TRP 22 HB2 -0.94 -0.04 0.01 -0.04 3.23 2.22 1pm1X1 TRP 22 HB3 -0.21 -0.08 -0.11 -0.04 3.23 2.79 1pm1X1 TRP 22 HD1 -0.99 -0.05 -0.12 -0.04 7.22 6.01 1pm1X1 TRP 22 HE1 -0.73 0.37 0.05 -0.04 10.20 9.85 1pm1X1 TRP 22 HE3 -0.27 -0.05 -0.42 -0.04 7.59 6.81 1pm1X1 TRP 22 HZ2 -0.08 0.21 0.07 -0.04 7.44 7.60 1pm1X1 TRP 22 HZ3 -0.55 -0.05 -0.49 -0.04 7.13 5.99 1pm1X1 TRP 22 HH2 -0.22 0.04 -0.28 -0.04 7.19 6.68 1pm1X1 TYR 23 H 0.37 0.69 0.36 -0.55 8.29 9.16 1pm1X1 TYR 23 HA 0.14 0.21 0.99 -0.75 4.56 5.15 1pm1X1 TYR 23 HB2 0.05 0.01 -0.04 -0.04 3.06 3.04 1pm1X1 TYR 23 HB3 0.03 0.00 -0.08 -0.04 2.98 2.89 1pm1X1 TYR 23 HD2 -0.44 0.09 -0.30 -0.04 7.15 6.46 1pm1X1 TYR 23 HE2 -0.46 0.10 -0.12 -0.04 6.85 6.33 1pm1X1 VAL 24 H 0.31 0.61 0.28 -0.55 8.24 8.89 1pm1X1 VAL 24 HA 0.23 0.25 0.85 -0.75 4.13 4.70 1pm1X1 VAL 24 HB 0.22 -0.10 0.21 -0.04 2.12 2.41 1pm1X1 VAL 24 HG13 0.27 -0.00 -0.18 -0.04 0.97 1.02 1pm1X1 VAL 24 HG23 0.17 0.01 -0.13 -0.04 0.95 0.96 1pm1X1 THR 25 H 0.21 0.54 0.37 -0.55 8.28 8.85 1pm1X1 THR 25 HA 0.08 0.04 0.81 -0.75 4.39 4.56 1pm1X1 THR 25 HB -0.03 -0.01 0.08 -0.04 4.32 4.32 1pm1X1 THR 25 HG23 0.12 0.02 -0.04 -0.04 1.22 1.28 1pm1X1 HIS 26 H 0.30 0.35 0.26 -0.55 8.41 8.77 1pm1X1 HIS 26 HA 0.14 0.40 0.95 -0.75 4.63 5.38 1pm1X1 HIS 26 HB2 0.01 -0.14 0.06 -0.04 3.26 3.15 1pm1X1 HIS 26 HB3 0.14 0.06 -0.09 -0.04 3.20 3.28 1pm1X1 HIS 26 HD2 -0.01 0.10 -0.15 -0.04 6.97 6.87 1pm1X1 HIS 26 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1pm1X1 PHE 27 H 0.01 0.60 0.36 -0.55 8.34 8.75 1pm1X1 PHE 27 HA 0.28 0.33 1.19 -0.75 4.62 5.66 1pm1X1 PHE 27 HB2 0.05 0.01 0.04 -0.04 3.15 3.22 1pm1X1 PHE 27 HB3 0.12 -0.03 -0.12 -0.04 3.06 2.98 1pm1X1 PHE 27 HD2 0.06 -0.03 -0.17 -0.04 7.28 7.10 1pm1X1 PHE 27 HE2 0.07 0.08 0.01 -0.04 7.38 7.49 1pm1X1 PHE 27 HZ 0.08 -0.03 0.11 -0.04 7.32 7.44 1pm1X1 LEU 28 H 0.04 0.67 0.32 -0.55 8.37 8.85 1pm1X1 LEU 28 HA -0.32 0.24 1.00 -0.75 4.35 4.52 1pm1X1 LEU 28 HB2 -2.21 -0.02 -0.12 -0.04 1.64 -0.75 1pm1X1 LEU 28 HB3 -0.54 -0.09 0.19 -0.04 1.64 1.16 1pm1X1 LEU 28 HG -0.18 -0.05 -0.31 -0.04 1.64 1.06 1pm1X1 LEU 28 HD13 -0.30 0.02 -0.19 -0.04 0.93 0.41 1pm1X1 LEU 28 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.46 1pm1X1 ASP 29 H 0.08 0.31 0.05 -0.55 8.40 8.30 1pm1X1 ASP 29 HA 0.04 0.18 0.92 -0.75 4.63 5.02 1pm1X1 ASP 29 HB2 0.11 -0.03 0.11 -0.04 2.71 2.86 1pm1X1 ASP 29 HB3 0.15 0.05 0.21 -0.04 2.70 3.07 1pm1X1 LYS 30 H 0.03 0.17 0.03 -0.55 8.42 8.09 1pm1X1 LYS 30 HA -0.01 0.12 0.42 -0.75 4.32 4.09 1pm1X1 LYS 30 HB2 0.03 -0.01 0.05 -0.04 1.87 1.89 1pm1X1 LYS 30 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1pm1X1 LYS 30 HG2 -0.02 0.03 -0.00 -0.04 1.46 1.42 1pm1X1 LYS 30 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1pm1X1 LYS 30 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1pm1X1 LYS 30 HD3 0.02 0.01 -0.00 -0.04 1.68 1.66 1pm1X1 LYS 30 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1pm1X1 LYS 30 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1pm1X1 ASP 31 H 0.02 -0.00 -0.33 -0.55 8.40 7.54 1pm1X1 ASP 31 HA 0.01 0.08 0.48 -0.75 4.63 4.45 1pm1X1 ASP 31 HB2 0.01 0.06 0.13 -0.04 2.71 2.87 1pm1X1 ASP 31 HB3 0.02 -0.00 0.14 -0.04 2.70 2.81 1pm1X1 PRO 32 HA 0.02 0.20 0.62 -0.51 4.44 4.76 1pm1X1 PRO 32 HB2 0.01 -0.00 0.12 -0.04 2.28 2.36 1pm1X1 PRO 32 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1pm1X1 PRO 32 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 1pm1X1 PRO 32 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1pm1X1 PRO 32 HD2 0.01 -0.01 0.25 -0.04 3.68 3.89 1pm1X1 PRO 32 HD3 0.01 0.31 0.34 -0.04 3.65 4.27 1pm1X1 GLN 33 H 0.01 0.03 -0.26 -0.55 8.47 7.70 1pm1X1 GLN 33 HA 0.01 0.13 0.64 -0.75 4.36 4.39 1pm1X1 GLN 33 HB2 0.01 -0.03 0.07 -0.04 2.15 2.15 1pm1X1 GLN 33 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 1pm1X1 GLN 33 HG2 0.01 -0.02 0.02 -0.04 2.40 2.36 1pm1X1 GLN 33 HG3 0.00 0.01 0.09 -0.04 2.39 2.45 1pm1X1 GLN 33 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1pm1X1 GLN 33 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1pm1X1 VAL 34 H 0.03 0.23 -0.29 -0.55 8.24 7.66 1pm1X1 VAL 34 HA 0.03 0.06 0.58 -0.75 4.13 4.05 1pm1X1 VAL 34 HB 0.07 -0.05 0.06 -0.04 2.12 2.16 1pm1X1 VAL 34 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1pm1X1 VAL 34 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 1pm1X1 THR 35 H 0.04 -0.07 0.20 -0.55 8.28 7.90 1pm1X1 THR 35 HA 0.03 0.25 0.82 -0.75 4.39 4.74 1pm1X1 THR 35 HB 0.01 -0.02 0.03 -0.04 4.32 4.30 1pm1X1 THR 35 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1pm1X1 ASP 36 H 0.04 -0.04 0.16 -0.55 8.40 8.01 1pm1X1 ASP 36 HA -0.04 0.02 0.29 -0.75 4.63 4.15 1pm1X1 ASP 36 HB2 0.10 0.02 0.09 -0.04 2.71 2.87 1pm1X1 ASP 36 HB3 -0.24 -0.02 -0.01 -0.04 2.70 2.39 1pm1X1 GLN 37 H -0.06 0.08 0.26 -0.55 8.47 8.20 1pm1X1 GLN 37 HA 0.28 0.19 0.88 -0.75 4.36 4.96 1pm1X1 GLN 37 HB2 0.07 -0.04 0.11 -0.04 2.15 2.24 1pm1X1 GLN 37 HB3 0.31 0.04 0.05 -0.04 2.02 2.39 1pm1X1 GLN 37 HG2 0.27 0.07 -0.08 -0.04 2.40 2.62 1pm1X1 GLN 37 HG3 0.10 0.11 -0.13 -0.04 2.39 2.43 1pm1X1 GLN 37 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1pm1X1 GLN 37 HE22 0.06 0.04 -0.02 -0.04 7.69 7.73 1pm1X1 TYR 38 H -0.03 0.23 0.17 -0.55 8.29 8.11 1pm1X1 TYR 38 HA -0.11 0.20 1.22 -0.75 4.56 5.11 1pm1X1 TYR 38 HB2 -0.41 -0.03 -0.01 -0.04 3.06 2.56 1pm1X1 TYR 38 HB3 -0.21 0.12 -0.03 -0.04 2.98 2.83 1pm1X1 TYR 38 HD2 -0.14 0.01 -0.31 -0.04 7.15 6.68 1pm1X1 TYR 38 HE2 0.01 0.01 -0.19 -0.04 6.85 6.64 1pm1X1 CYS 39 H 0.05 0.54 0.39 -0.55 8.50 8.93 1pm1X1 CYS 39 HA 0.13 0.19 0.73 -0.75 4.58 4.88 1pm1X1 CYS 39 HB2 -0.07 -0.00 0.05 -0.04 2.97 2.90 1pm1X1 CYS 39 HB3 -0.04 0.01 0.08 -0.04 2.97 2.98 1pm1X1 SER 40 H 0.24 0.27 0.21 -0.55 8.46 8.64 1pm1X1 SER 40 HA 0.03 0.24 0.79 -0.75 4.49 4.80 1pm1X1 SER 40 HB2 -0.34 0.01 -0.17 -0.04 3.95 3.41 1pm1X1 SER 40 HB3 -0.05 -0.08 -0.05 -0.04 3.93 3.70 1pm1X1 SER 41 H 0.29 0.50 0.35 -0.55 8.46 9.06 1pm1X1 SER 41 HA 0.16 0.27 0.77 -0.75 4.49 4.93 1pm1X1 SER 41 HB2 0.08 -0.06 -0.03 -0.04 3.95 3.89 1pm1X1 SER 41 HB3 0.18 -0.11 0.02 -0.04 3.93 3.98 1pm1X1 PHE 42 H 0.00 0.57 0.39 -0.55 8.34 8.75 1pm1X1 PHE 42 HA 0.14 0.25 0.78 -0.75 4.62 5.03 1pm1X1 PHE 42 HB2 0.16 0.06 -0.03 -0.04 3.15 3.30 1pm1X1 PHE 42 HB3 0.10 -0.06 -0.18 -0.04 3.06 2.88 1pm1X1 PHE 42 HD2 0.16 -0.04 -0.33 -0.04 7.28 7.04 1pm1X1 PHE 42 HE2 0.22 -0.01 -0.23 -0.04 7.38 7.31 1pm1X1 PHE 42 HZ 0.13 -0.02 -0.20 -0.04 7.32 7.19 1pm1X1 THR 43 H 0.26 0.48 0.25 -0.55 8.28 8.71 1pm1X1 THR 43 HA -0.16 0.26 1.09 -0.75 4.39 4.82 1pm1X1 THR 43 HB -0.11 -0.01 0.02 -0.04 4.32 4.19 1pm1X1 THR 43 HG23 -0.03 -0.01 0.15 -0.04 1.22 1.29 1pm1X1 PRO 44 HA 0.27 0.11 0.80 -0.51 4.44 5.11 1pm1X1 PRO 44 HB2 0.50 -0.01 -0.18 -0.04 2.28 2.55 1pm1X1 PRO 44 HB3 0.63 -0.06 -0.13 -0.04 2.02 2.42 1pm1X1 PRO 44 HG2 -0.11 0.11 0.05 -0.04 2.03 2.03 1pm1X1 PRO 44 HG3 -0.03 -0.02 -0.09 -0.04 2.03 1.84 1pm1X1 PRO 44 HD2 -0.19 0.29 0.13 -0.04 3.68 3.87 1pm1X1 PRO 44 HD3 -0.24 0.07 -0.13 -0.04 3.65 3.30 1pm1X1 ARG 45 H 0.12 0.57 0.37 -0.55 8.46 8.97 1pm1X1 ARG 45 HA 0.07 0.19 0.91 -0.75 4.34 4.76 1pm1X1 ARG 45 HB2 -0.02 0.05 0.05 -0.04 1.90 1.95 1pm1X1 ARG 45 HB3 -0.05 -0.06 0.02 -0.04 1.80 1.67 1pm1X1 ARG 45 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.47 1pm1X1 ARG 45 HG3 0.01 0.17 -0.29 -0.04 1.67 1.53 1pm1X1 ARG 45 HD2 0.04 -0.04 -0.36 -0.04 3.22 2.82 1pm1X1 ARG 45 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 1pm1X1 GLU 46 H -0.23 0.30 0.20 -0.55 8.60 8.33 1pm1X1 GLU 46 HA -0.37 0.37 1.00 -0.75 4.29 4.53 1pm1X1 GLU 46 HB2 -1.90 0.03 -0.27 -0.04 2.09 -0.09 1pm1X1 GLU 46 HB3 -0.74 -0.01 -0.00 -0.04 1.99 1.20 1pm1X1 GLU 46 HG2 -0.30 0.07 -0.27 -0.04 2.34 1.80 1pm1X1 GLU 46 HG3 -0.42 -0.00 -0.18 -0.04 2.34 1.70 1pm1X1 SER 47 H -0.15 0.78 0.23 -0.55 8.46 8.77 1pm1X1 SER 47 HA -0.08 0.11 0.86 -0.75 4.49 4.64 1pm1X1 SER 47 HB2 -0.07 0.04 -0.11 -0.04 3.95 3.77 1pm1X1 SER 47 HB3 -0.06 0.03 0.11 -0.04 3.93 3.97 1pm1X1 ASP 48 H -0.05 0.19 0.11 -0.55 8.40 8.10 1pm1X1 ASP 48 HA -0.02 0.04 0.36 -0.75 4.63 4.25 1pm1X1 ASP 48 HB2 -0.02 -0.02 -0.05 -0.04 2.71 2.57 1pm1X1 ASP 48 HB3 -0.03 0.13 -0.11 -0.04 2.70 2.65 1pm1X1 GLY 49 H -0.06 0.02 -0.26 -0.55 8.43 7.58 1pm1X1 GLY 49 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.77 1pm1X1 GLY 49 HA3 -0.02 0.16 0.50 -0.51 4.01 4.13 1pm1X1 THR 50 H -0.07 0.58 -0.31 -0.55 8.28 7.93 1pm1X1 THR 50 HA -0.05 0.21 1.10 -0.75 4.39 4.89 1pm1X1 THR 50 HB -0.06 0.03 0.15 -0.04 4.32 4.40 1pm1X1 THR 50 HG23 -0.04 -0.00 -0.14 -0.04 1.22 1.00 1pm1X1 VAL 51 H -0.10 0.73 0.36 -0.55 8.24 8.67 1pm1X1 VAL 51 HA -0.27 0.31 1.02 -0.75 4.13 4.44 1pm1X1 VAL 51 HB -0.32 -0.06 -0.04 -0.04 2.12 1.65 1pm1X1 VAL 51 HG13 -0.67 0.02 -0.21 -0.04 0.97 0.06 1pm1X1 VAL 51 HG23 -0.29 -0.02 -0.20 -0.04 0.95 0.39 1pm1X1 LYS 52 H -0.08 0.62 0.34 -0.55 8.42 8.75 1pm1X1 LYS 52 HA 0.04 0.35 0.87 -0.75 4.32 4.81 1pm1X1 LYS 52 HB2 -0.01 -0.02 -0.11 -0.04 1.87 1.68 1pm1X1 LYS 52 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1pm1X1 LYS 52 HG2 0.05 -0.00 -0.10 -0.04 1.46 1.36 1pm1X1 LYS 52 HG3 0.05 0.10 0.07 -0.04 1.46 1.64 1pm1X1 LYS 52 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.59 1pm1X1 LYS 52 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.56 1pm1X1 LYS 52 HE2 0.03 0.02 -0.08 -0.04 2.99 2.93 1pm1X1 LYS 52 HE3 0.04 -0.02 -0.08 -0.04 2.99 2.90 1pm1X1 GLU 53 H 0.14 0.61 0.37 -0.55 8.60 9.17 1pm1X1 GLU 53 HA 0.16 0.37 1.10 -0.75 4.29 5.17 1pm1X1 GLU 53 HB2 0.43 0.03 -0.25 -0.04 2.09 2.26 1pm1X1 GLU 53 HB3 0.32 -0.05 -0.24 -0.04 1.99 1.98 1pm1X1 GLU 53 HG2 0.31 0.01 -0.12 -0.04 2.34 2.50 1pm1X1 GLU 53 HG3 0.33 -0.04 -0.26 -0.04 2.34 2.32 1pm1X1 ALA 54 H 0.14 0.46 0.33 -0.55 8.40 8.79 1pm1X1 ALA 54 HA 0.23 0.22 1.04 -0.75 4.34 5.07 1pm1X1 ALA 54 HB3 -0.21 0.02 0.11 -0.04 1.41 1.28 1pm1X1 LEU 55 H 0.47 0.72 0.40 -0.55 8.37 9.41 1pm1X1 LEU 55 HA 0.35 0.19 0.93 -0.75 4.35 5.07 1pm1X1 LEU 55 HB2 0.14 -0.02 -0.27 -0.04 1.64 1.44 1pm1X1 LEU 55 HB3 0.20 0.00 -0.04 -0.04 1.64 1.76 1pm1X1 LEU 55 HG 0.09 -0.00 -0.38 -0.04 1.64 1.30 1pm1X1 LEU 55 HD13 -0.20 0.01 -0.13 -0.04 0.93 0.56 1pm1X1 LEU 55 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.51 1pm1X1 TYR 56 H 0.21 0.54 0.39 -0.55 8.29 8.88 1pm1X1 TYR 56 HA -0.31 0.24 1.03 -0.75 4.56 4.76 1pm1X1 TYR 56 HB2 -0.11 0.02 -0.07 -0.04 3.06 2.86 1pm1X1 TYR 56 HB3 0.05 0.05 0.18 -0.04 2.98 3.23 1pm1X1 TYR 56 HD2 -0.69 -0.06 -0.12 -0.04 7.15 6.24 1pm1X1 TYR 56 HE2 -0.30 0.05 -0.10 -0.04 6.85 6.46 1pm1X1 HIS 57 H -0.88 0.66 0.40 -0.55 8.41 8.04 1pm1X1 HIS 57 HA -0.45 0.26 1.07 -0.75 4.63 4.76 1pm1X1 HIS 57 HB2 -1.95 -0.06 0.08 -0.04 3.26 1.30 1pm1X1 HIS 57 HB3 -0.45 0.00 -0.10 -0.04 3.20 2.60 1pm1X1 HIS 57 HD2 -0.60 -0.00 -0.12 -0.04 6.97 6.20 1pm1X1 HIS 57 HE1 -0.24 -0.01 -0.22 -0.04 7.75 7.23 1pm1X1 TYR 58 H -0.15 0.76 0.33 -0.55 8.29 8.68 1pm1X1 TYR 58 HA -0.37 0.24 1.02 -0.75 4.56 4.70 1pm1X1 TYR 58 HB2 -0.25 0.07 -0.01 -0.04 3.06 2.84 1pm1X1 TYR 58 HB3 -0.21 -0.13 0.18 -0.04 2.98 2.78 1pm1X1 TYR 58 HD2 -0.12 -0.07 -0.14 -0.04 7.15 6.78 1pm1X1 TYR 58 HE2 -0.06 0.12 -0.17 -0.04 6.85 6.70 1pm1X1 ASN 59 H -0.48 0.69 0.26 -0.55 8.53 8.46 1pm1X1 ASN 59 HA -1.19 0.14 0.78 -0.75 4.76 3.74 1pm1X1 ASN 59 HB2 -0.41 0.06 0.04 -0.04 2.88 2.54 1pm1X1 ASN 59 HB3 -0.38 -0.07 0.21 -0.04 2.79 2.51 1pm1X1 ASN 59 HD21 -0.15 0.02 -0.00 -0.04 7.03 6.86 1pm1X1 ASN 59 HD22 -0.09 0.07 -0.03 -0.04 7.74 7.65 1pm1X1 ALA 60 H -0.48 0.68 0.42 -0.55 8.40 8.47 1pm1X1 ALA 60 HA -0.51 0.09 0.30 -0.75 4.34 3.47 1pm1X1 ALA 60 HB3 -0.03 0.04 0.02 -0.04 1.41 1.40 1pm1X1 ASN 61 H -0.29 0.01 -0.10 -0.55 8.53 7.60 1pm1X1 ASN 61 HA -0.09 0.19 0.57 -0.75 4.76 4.67 1pm1X1 ASN 61 HB2 -0.15 -0.11 0.12 -0.04 2.88 2.70 1pm1X1 ASN 61 HB3 -0.08 0.07 0.00 -0.04 2.79 2.74 1pm1X1 ASN 61 HD21 -0.02 0.10 -0.02 -0.04 7.03 7.06 1pm1X1 ASN 61 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.66 1pm1X1 LYS 62 H -0.25 -0.04 -0.12 -0.55 8.42 7.46 1pm1X1 LYS 62 HA -0.09 0.20 0.63 -0.75 4.32 4.30 1pm1X1 LYS 62 HB2 -0.16 -0.07 0.03 -0.04 1.87 1.62 1pm1X1 LYS 62 HB3 -0.08 0.04 0.05 -0.04 1.79 1.76 1pm1X1 LYS 62 HG2 -0.07 0.07 -0.05 -0.04 1.46 1.38 1pm1X1 LYS 62 HG3 -0.11 -0.10 -0.02 -0.04 1.46 1.19 1pm1X1 LYS 62 HD2 -0.06 -0.03 -0.02 -0.04 1.69 1.55 1pm1X1 LYS 62 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 1pm1X1 LYS 62 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.93 1pm1X1 LYS 62 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.87 1pm1X1 LYS 63 H -0.32 0.27 -0.27 -0.55 8.42 7.55 1pm1X1 LYS 63 HA -0.32 0.07 0.29 -0.75 4.32 3.60 1pm1X1 LYS 63 HB2 -0.01 0.12 0.06 -0.04 1.87 2.00 1pm1X1 LYS 63 HB3 0.08 -0.07 0.17 -0.04 1.79 1.94 1pm1X1 LYS 63 HG2 0.03 0.08 -0.03 -0.04 1.46 1.50 1pm1X1 LYS 63 HG3 -0.05 0.04 -0.41 -0.04 1.46 1.00 1pm1X1 LYS 63 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1pm1X1 LYS 63 HD3 0.05 -0.05 0.00 -0.04 1.68 1.64 1pm1X1 LYS 63 HE2 -0.00 0.08 -0.02 -0.04 2.99 3.01 1pm1X1 LYS 63 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.89 1pm1X1 THR 64 H -0.29 0.10 -0.01 -0.55 8.28 7.52 1pm1X1 THR 64 HA 0.02 0.22 0.89 -0.75 4.39 4.77 1pm1X1 THR 64 HB 0.02 -0.00 0.12 -0.04 4.32 4.41 1pm1X1 THR 64 HG23 -0.02 0.07 -0.16 -0.04 1.22 1.07 1pm1X1 SER 65 H 0.06 0.27 0.24 -0.55 8.46 8.48 1pm1X1 SER 65 HA -0.19 0.18 0.99 -0.75 4.49 4.72 1pm1X1 SER 65 HB2 -0.44 0.08 0.13 -0.04 3.95 3.68 1pm1X1 SER 65 HB3 0.08 0.00 -0.10 -0.04 3.93 3.87 1pm1X1 PHE 66 H -0.63 0.57 0.39 -0.55 8.34 8.12 1pm1X1 PHE 66 HA 0.01 0.12 0.61 -0.75 4.62 4.60 1pm1X1 PHE 66 HB2 -0.02 0.02 0.13 -0.04 3.15 3.24 1pm1X1 PHE 66 HB3 -0.05 0.08 -0.02 -0.04 3.06 3.02 1pm1X1 PHE 66 HD2 -0.11 0.02 -0.30 -0.04 7.28 6.86 1pm1X1 PHE 66 HE2 -0.36 -0.00 -0.17 -0.04 7.38 6.81 1pm1X1 PHE 66 HZ -1.07 0.02 -0.14 -0.04 7.32 6.08 1pm1X1 TYR 67 H 0.35 0.27 0.27 -0.55 8.29 8.64 1pm1X1 TYR 67 HA -0.04 0.29 1.15 -0.75 4.56 5.21 1pm1X1 TYR 67 HB2 -0.01 0.26 -0.01 -0.04 3.06 3.26 1pm1X1 TYR 67 HB3 -0.27 0.08 -0.04 -0.04 2.98 2.70 1pm1X1 TYR 67 HD2 -1.20 0.06 -0.08 -0.04 7.15 5.89 1pm1X1 TYR 67 HE2 -0.19 -0.00 -0.07 -0.04 6.85 6.55 1pm1X1 ASN 68 H 0.33 0.69 0.41 -0.55 8.53 9.42 1pm1X1 ASN 68 HA 0.28 0.19 1.15 -0.75 4.76 5.63 1pm1X1 ASN 68 HB2 0.20 -0.09 -0.10 -0.04 2.88 2.84 1pm1X1 ASN 68 HB3 0.26 0.07 -0.03 -0.04 2.79 3.05 1pm1X1 ASN 68 HD21 0.21 -0.08 -0.17 -0.04 7.03 6.95 1pm1X1 ASN 68 HD22 0.32 0.27 -0.20 -0.04 7.74 8.08 1pm1X1 ILE 69 H 0.25 0.47 0.24 -0.55 8.25 8.66 1pm1X1 ILE 69 HA 0.23 0.33 1.02 -0.75 4.18 5.01 1pm1X1 ILE 69 HB 0.16 -0.11 0.14 -0.04 1.89 2.04 1pm1X1 ILE 69 HG12 0.25 -0.11 -0.38 -0.04 1.49 1.21 1pm1X1 ILE 69 HG13 0.13 0.01 -0.08 -0.04 1.21 1.23 1pm1X1 ILE 69 HG23 0.11 0.01 -0.12 -0.04 0.93 0.89 1pm1X1 ILE 69 HD13 0.10 0.02 0.03 -0.04 0.88 0.99 1pm1X1 GLY 70 H 0.25 0.60 0.32 -0.55 8.43 9.05 1pm1X1 GLY 70 HA2 0.29 0.36 1.11 -0.51 4.01 5.25 1pm1X1 GLY 70 HA3 0.39 -0.05 0.22 -0.51 4.01 4.06 1pm1X1 GLU 71 H 0.10 0.57 0.36 -0.55 8.60 9.08 1pm1X1 GLU 71 HA 0.03 0.34 1.04 -0.75 4.29 4.94 1pm1X1 GLU 71 HB2 0.05 -0.01 -0.18 -0.04 2.09 1.90 1pm1X1 GLU 71 HB3 0.04 -0.06 0.09 -0.04 1.99 2.01 1pm1X1 GLU 71 HG2 0.00 -0.04 -0.08 -0.04 2.34 2.18 1pm1X1 GLU 71 HG3 -0.00 0.22 0.16 -0.04 2.34 2.67 1pm1X1 GLY 72 H -0.03 0.65 0.39 -0.55 8.43 8.90 1pm1X1 GLY 72 HA2 0.01 0.08 0.56 -0.51 4.01 4.14 1pm1X1 GLY 72 HA3 0.02 0.16 0.43 -0.51 4.01 4.11 1pm1X1 LYS 73 H 0.03 0.20 0.27 -0.55 8.42 8.37 1pm1X1 LYS 73 HA 0.00 0.24 0.96 -0.75 4.32 4.77 1pm1X1 LYS 73 HB2 0.03 -0.06 0.16 -0.04 1.87 1.96 1pm1X1 LYS 73 HB3 0.02 0.12 0.05 -0.04 1.79 1.94 1pm1X1 LYS 73 HG2 0.00 0.04 0.00 -0.04 1.46 1.47 1pm1X1 LYS 73 HG3 0.01 -0.04 0.09 -0.04 1.46 1.48 1pm1X1 LYS 73 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1pm1X1 LYS 73 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1pm1X1 LYS 73 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1pm1X1 LYS 73 HE3 0.01 -0.03 0.04 -0.04 2.99 2.98 1pm1X1 LEU 74 H 0.01 0.56 0.28 -0.55 8.37 8.67 1pm1X1 LEU 74 HA 0.17 0.10 0.73 -0.75 4.35 4.60 1pm1X1 LEU 74 HB2 0.02 -0.07 -0.01 -0.04 1.64 1.54 1pm1X1 LEU 74 HB3 0.03 -0.04 0.14 -0.04 1.64 1.73 1pm1X1 LEU 74 HG 0.11 0.26 -0.16 -0.04 1.64 1.81 1pm1X1 LEU 74 HD13 0.32 0.01 0.04 -0.04 0.93 1.25 1pm1X1 LEU 74 HD23 0.10 -0.04 -0.06 -0.04 0.89 0.85 1pm1X1 GLU 75 H 0.14 0.63 0.46 -0.55 8.60 9.28 1pm1X1 GLU 75 HA 0.05 0.01 0.48 -0.75 4.29 4.07 1pm1X1 GLU 75 HB2 0.07 0.17 0.22 -0.04 2.09 2.50 1pm1X1 GLU 75 HB3 0.04 -0.24 0.07 -0.04 1.99 1.81 1pm1X1 GLU 75 HG2 0.08 0.15 -0.02 -0.04 2.34 2.51 1pm1X1 GLU 75 HG3 0.04 -0.04 -0.08 -0.04 2.34 2.22 1pm1X1 SER 76 H 0.03 0.12 0.22 -0.55 8.46 8.29 1pm1X1 SER 76 HA 0.04 0.15 0.58 -0.75 4.49 4.50 1pm1X1 SER 76 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1pm1X1 SER 76 HB3 0.02 0.04 0.13 -0.04 3.93 4.08 1pm1X1 SER 77 H 0.03 0.01 -0.15 -0.55 8.46 7.81 1pm1X1 SER 77 HA 0.02 0.10 0.29 -0.75 4.49 4.15 1pm1X1 SER 77 HB2 0.01 0.05 0.04 -0.04 3.95 4.01 1pm1X1 SER 77 HB3 0.02 -0.03 0.04 -0.04 3.93 3.91 1pm1X1 GLY 78 H 0.04 0.30 -0.31 -0.55 8.43 7.92 1pm1X1 GLY 78 HA2 0.03 0.04 0.10 -0.51 4.01 3.67 1pm1X1 GLY 78 HA3 0.02 0.06 0.29 -0.51 4.01 3.86 1pm1X1 LEU 79 H 0.01 0.40 0.16 -0.55 8.37 8.39 1pm1X1 LEU 79 HA 0.11 0.09 0.43 -0.75 4.35 4.23 1pm1X1 LEU 79 HB2 0.03 -0.01 0.05 -0.04 1.64 1.66 1pm1X1 LEU 79 HB3 -0.05 0.06 0.24 -0.04 1.64 1.85 1pm1X1 LEU 79 HG -0.10 -0.04 -0.09 -0.04 1.64 1.36 1pm1X1 LEU 79 HD13 -0.29 0.00 -0.25 -0.04 0.93 0.36 1pm1X1 LEU 79 HD23 0.15 0.01 -0.07 -0.04 0.89 0.94 1pm1X1 GLN 80 H 0.12 0.46 0.43 -0.55 8.47 8.94 1pm1X1 GLN 80 HA -0.11 0.31 0.90 -0.75 4.36 4.70 1pm1X1 GLN 80 HB2 -0.03 -0.04 -0.28 -0.04 2.15 1.76 1pm1X1 GLN 80 HB3 0.02 -0.06 -0.12 -0.04 2.02 1.82 1pm1X1 GLN 80 HG2 -0.03 -0.03 -0.20 -0.04 2.40 2.10 1pm1X1 GLN 80 HG3 -0.08 0.09 -0.16 -0.04 2.39 2.20 1pm1X1 GLN 80 HE21 -0.02 0.06 -0.20 -0.04 6.97 6.77 1pm1X1 GLN 80 HE22 -0.03 -0.01 -0.28 -0.04 7.69 7.33 1pm1X1 TYR 81 H -0.30 0.62 0.34 -0.55 8.29 8.40 1pm1X1 TYR 81 HA 0.03 0.19 0.70 -0.75 4.56 4.72 1pm1X1 TYR 81 HB2 0.03 -0.01 -0.21 -0.04 3.06 2.83 1pm1X1 TYR 81 HB3 0.10 0.05 -0.13 -0.04 2.98 2.96 1pm1X1 TYR 81 HD2 0.11 -0.02 -0.38 -0.04 7.15 6.82 1pm1X1 TYR 81 HE2 0.29 -0.00 -0.23 -0.04 6.85 6.87 1pm1X1 THR 82 H 0.09 0.25 0.19 -0.55 8.28 8.26 1pm1X1 THR 82 HA -0.08 0.37 1.14 -0.75 4.39 5.06 1pm1X1 THR 82 HB 0.01 -0.03 0.18 -0.04 4.32 4.43 1pm1X1 THR 82 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1pm1X1 ALA 83 H -0.36 0.65 0.35 -0.55 8.40 8.49 1pm1X1 ALA 83 HA -0.05 0.25 0.77 -0.75 4.34 4.55 1pm1X1 ALA 83 HB3 -0.44 -0.03 -0.18 -0.04 1.41 0.71 1pm1X1 LYS 84 H 0.01 0.51 0.43 -0.55 8.42 8.81 1pm1X1 LYS 84 HA 0.05 0.24 0.96 -0.75 4.32 4.82 1pm1X1 LYS 84 HB2 0.01 -0.00 0.19 -0.04 1.87 2.03 1pm1X1 LYS 84 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.76 1pm1X1 LYS 84 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.37 1pm1X1 LYS 84 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1pm1X1 LYS 84 HD2 -0.05 -0.15 0.03 -0.04 1.69 1.48 1pm1X1 LYS 84 HD3 -0.05 0.46 0.24 -0.04 1.68 2.29 1pm1X1 LYS 84 HE2 -0.03 0.40 0.12 -0.04 2.99 3.44 1pm1X1 LYS 84 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1pm1X1 TYR 85 H -0.23 0.24 0.17 -0.55 8.29 7.92 1pm1X1 TYR 85 HA 0.15 0.35 1.21 -0.75 4.56 5.51 1pm1X1 TYR 85 HB2 0.19 0.08 -0.13 -0.04 3.06 3.16 1pm1X1 TYR 85 HB3 0.38 -0.04 -0.30 -0.04 2.98 2.99 1pm1X1 TYR 85 HD2 0.18 0.04 -0.24 -0.04 7.15 7.09 1pm1X1 TYR 85 HE2 0.07 0.00 -0.17 -0.04 6.85 6.71 1pm1X1 LYS 86 H 0.20 0.57 0.37 -0.55 8.42 9.00 1pm1X1 LYS 86 HA 0.07 0.21 0.78 -0.75 4.32 4.62 1pm1X1 LYS 86 HB2 0.08 0.23 0.23 -0.04 1.87 2.37 1pm1X1 LYS 86 HB3 0.06 -0.19 0.12 -0.04 1.79 1.75 1pm1X1 LYS 86 HG2 0.13 0.14 0.21 -0.04 1.46 1.90 1pm1X1 LYS 86 HG3 0.13 -0.03 -0.14 -0.04 1.46 1.38 1pm1X1 LYS 86 HD2 0.08 0.03 -0.04 -0.04 1.69 1.72 1pm1X1 LYS 86 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.67 1pm1X1 LYS 86 HE2 0.05 -0.11 0.02 -0.04 2.99 2.91 1pm1X1 LYS 86 HE3 0.07 0.05 -0.02 -0.04 2.99 3.04 1pm1X1 THR 87 H 0.10 0.55 0.31 -0.55 8.28 8.68 1pm1X1 THR 87 HA 0.20 0.29 1.09 -0.75 4.39 5.21 1pm1X1 THR 87 HB 0.12 0.09 0.16 -0.04 4.32 4.65 1pm1X1 THR 87 HG23 0.10 0.02 -0.03 -0.04 1.22 1.27 1pm1X1 VAL 88 H 0.21 0.62 0.20 -0.55 8.24 8.73 1pm1X1 VAL 88 HA 0.10 0.14 0.96 -0.75 4.13 4.58 1pm1X1 VAL 88 HB 0.15 -0.05 -0.24 -0.04 2.12 1.93 1pm1X1 VAL 88 HG13 0.15 -0.03 -0.45 -0.04 0.97 0.60 1pm1X1 VAL 88 HG23 0.33 0.03 -0.34 -0.04 0.95 0.92 1pm1X1 ASP 89 H 0.04 0.42 0.15 -0.55 8.40 8.47 1pm1X1 ASP 89 HA -0.04 0.22 0.82 -0.75 4.63 4.87 1pm1X1 ASP 89 HB2 -0.04 -0.04 0.19 -0.04 2.71 2.79 1pm1X1 ASP 89 HB3 0.01 0.11 0.06 -0.04 2.70 2.85 1pm1X1 LYS 90 H -0.28 0.20 0.13 -0.55 8.42 7.92 1pm1X1 LYS 90 HA -1.27 0.14 0.26 -0.75 4.32 2.70 1pm1X1 LYS 90 HB2 -0.22 0.01 0.09 -0.04 1.87 1.70 1pm1X1 LYS 90 HB3 -0.33 0.02 0.10 -0.04 1.79 1.55 1pm1X1 LYS 90 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.28 1pm1X1 LYS 90 HG3 -0.06 0.07 -0.48 -0.04 1.46 0.95 1pm1X1 LYS 90 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1pm1X1 LYS 90 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1pm1X1 LYS 90 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1pm1X1 LYS 90 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1pm1X1 LYS 91 H -0.07 -0.04 -0.43 -0.55 8.42 7.33 1pm1X1 LYS 91 HA 0.02 0.24 0.68 -0.75 4.32 4.50 1pm1X1 LYS 91 HB2 -0.00 -0.08 -0.00 -0.04 1.87 1.74 1pm1X1 LYS 91 HB3 0.01 0.07 0.10 -0.04 1.79 1.93 1pm1X1 LYS 91 HG2 -0.01 -0.07 -0.20 -0.04 1.46 1.13 1pm1X1 LYS 91 HG3 -0.01 -0.00 -0.03 -0.04 1.46 1.38 1pm1X1 LYS 91 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 1pm1X1 LYS 91 HD3 0.01 0.04 0.00 -0.04 1.68 1.68 1pm1X1 LYS 91 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1pm1X1 LYS 91 HE3 0.01 0.06 -0.07 -0.04 2.99 2.95 1pm1X1 LYS 92 H 0.07 0.52 -0.40 -0.55 8.42 8.05 1pm1X1 LYS 92 HA 0.19 0.08 0.18 -0.75 4.32 4.01 1pm1X1 LYS 92 HB2 0.03 0.13 0.06 -0.04 1.87 2.05 1pm1X1 LYS 92 HB3 0.05 -0.04 0.09 -0.04 1.79 1.85 1pm1X1 LYS 92 HG2 0.12 0.02 -0.12 -0.04 1.46 1.43 1pm1X1 LYS 92 HG3 0.04 -0.02 -0.50 -0.04 1.46 0.95 1pm1X1 LYS 92 HD2 -0.09 -0.02 -0.07 -0.04 1.69 1.47 1pm1X1 LYS 92 HD3 -0.17 -0.05 -0.04 -0.04 1.68 1.39 1pm1X1 LYS 92 HE2 -0.92 0.01 0.04 -0.04 2.99 2.07 1pm1X1 LYS 92 HE3 -0.19 -0.05 -0.03 -0.04 2.99 2.68 1pm1X1 ALA 93 H 0.03 -0.10 -0.42 -0.55 8.40 7.36 1pm1X1 ALA 93 HA 0.03 0.14 0.55 -0.75 4.34 4.31 1pm1X1 ALA 93 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1pm1X1 VAL 94 H 0.04 0.14 0.14 -0.55 8.24 8.01 1pm1X1 VAL 94 HA 0.07 0.14 0.57 -0.75 4.13 4.16 1pm1X1 VAL 94 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 1pm1X1 VAL 94 HG13 0.04 0.01 -0.29 -0.04 0.97 0.69 1pm1X1 VAL 94 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1pm1X1 LEU 95 H 0.07 0.64 0.39 -0.55 8.37 8.93 1pm1X1 LEU 95 HA 0.03 0.13 0.76 -0.75 4.35 4.52 1pm1X1 LEU 95 HB2 0.06 0.01 -0.09 -0.04 1.64 1.58 1pm1X1 LEU 95 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 1pm1X1 LEU 95 HG 0.06 -0.03 -0.22 -0.04 1.64 1.41 1pm1X1 LEU 95 HD13 0.07 -0.00 -0.22 -0.04 0.93 0.74 1pm1X1 LEU 95 HD23 0.03 0.00 -0.13 -0.04 0.89 0.76 1pm1X1 LYS 96 H 0.05 0.41 0.26 -0.55 8.42 8.59 1pm1X1 LYS 96 HA 0.02 0.11 0.67 -0.75 4.32 4.36 1pm1X1 LYS 96 HB2 0.02 -0.02 -0.10 -0.04 1.87 1.73 1pm1X1 LYS 96 HB3 0.03 -0.06 0.12 -0.04 1.79 1.84 1pm1X1 LYS 96 HG2 -0.01 0.16 0.02 -0.04 1.46 1.59 1pm1X1 LYS 96 HG3 0.00 0.00 0.13 -0.04 1.46 1.56 1pm1X1 LYS 96 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1pm1X1 LYS 96 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1pm1X1 LYS 96 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1pm1X1 LYS 96 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1pm1X1 GLU 97 H 0.01 0.13 0.09 -0.55 8.60 8.28 1pm1X1 GLU 97 HA 0.02 0.03 0.56 -0.75 4.29 4.15 1pm1X1 GLU 97 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1pm1X1 GLU 97 HB3 -0.00 0.01 0.15 -0.04 1.99 2.11 1pm1X1 GLU 97 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1pm1X1 GLU 97 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 1pm1X1 ALA 98 H -0.01 0.06 0.10 -0.55 8.40 8.01 1pm1X1 ALA 98 HA -0.12 0.31 0.60 -0.75 4.34 4.38 1pm1X1 ALA 98 HB3 -0.07 -0.01 -0.09 -0.04 1.41 1.20 1pm1X1 ASP 99 H -0.20 0.22 0.23 -0.55 8.40 8.10 1pm1X1 ASP 99 HA -0.07 0.10 0.83 -0.75 4.63 4.74 1pm1X1 ASP 99 HB2 -0.08 0.09 0.16 -0.04 2.71 2.84 1pm1X1 ASP 99 HB3 -0.15 0.00 0.26 -0.04 2.70 2.78 1pm1X1 GLU 100 H -0.05 0.20 0.12 -0.55 8.60 8.32 1pm1X1 GLU 100 HA -0.05 0.13 0.28 -0.75 4.29 3.89 1pm1X1 GLU 100 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.06 1pm1X1 GLU 100 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 1pm1X1 GLU 100 HG2 -0.03 0.06 0.05 -0.04 2.34 2.38 1pm1X1 GLU 100 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 1pm1X1 LYS 101 H -0.04 -0.02 -0.36 -0.55 8.42 7.44 1pm1X1 LYS 101 HA -0.02 0.17 0.74 -0.75 4.32 4.45 1pm1X1 LYS 101 HB2 -0.02 -0.01 -0.02 -0.04 1.87 1.77 1pm1X1 LYS 101 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1pm1X1 LYS 101 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.45 1pm1X1 LYS 101 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.32 1pm1X1 LYS 101 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.62 1pm1X1 LYS 101 HD3 -0.01 0.00 0.01 -0.04 1.68 1.65 1pm1X1 LYS 101 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1pm1X1 LYS 101 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1pm1X1 ASN 102 H -0.08 0.53 -0.15 -0.55 8.53 8.29 1pm1X1 ASN 102 HA 0.03 0.17 0.93 -0.75 4.76 5.14 1pm1X1 ASN 102 HB2 -0.29 0.05 0.22 -0.04 2.88 2.82 1pm1X1 ASN 102 HB3 0.05 0.06 0.15 -0.04 2.79 3.01 1pm1X1 ASN 102 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.97 1pm1X1 ASN 102 HD22 -0.07 0.03 0.05 -0.04 7.74 7.71 1pm1X1 SER 103 H 0.18 0.64 0.49 -0.55 8.46 9.23 1pm1X1 SER 103 HA 0.22 0.20 0.74 -0.75 4.49 4.90 1pm1X1 SER 103 HB2 0.03 -0.02 0.01 -0.04 3.95 3.93 1pm1X1 SER 103 HB3 0.03 0.10 -0.20 -0.04 3.93 3.82 1pm1X1 TYR 104 H -0.03 0.55 0.37 -0.55 8.29 8.63 1pm1X1 TYR 104 HA 0.00 0.28 0.84 -0.75 4.56 4.92 1pm1X1 TYR 104 HB2 -0.10 0.03 -0.11 -0.04 3.06 2.84 1pm1X1 TYR 104 HB3 -0.09 -0.03 -0.00 -0.04 2.98 2.82 1pm1X1 TYR 104 HD2 -0.05 0.01 -0.30 -0.04 7.15 6.77 1pm1X1 TYR 104 HE2 0.10 0.00 -0.24 -0.04 6.85 6.67 1pm1X1 THR 105 H 0.06 0.61 0.31 -0.55 8.28 8.71 1pm1X1 THR 105 HA -0.07 0.28 1.14 -0.75 4.39 4.98 1pm1X1 THR 105 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 1pm1X1 THR 105 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.88 1pm1X1 LEU 106 H -0.27 0.65 0.31 -0.55 8.37 8.51 1pm1X1 LEU 106 HA -0.15 0.35 0.99 -0.75 4.35 4.79 1pm1X1 LEU 106 HB2 -0.05 -0.03 -0.08 -0.04 1.64 1.44 1pm1X1 LEU 106 HB3 -0.91 -0.04 0.08 -0.04 1.64 0.73 1pm1X1 LEU 106 HG -0.15 0.08 -0.11 -0.04 1.64 1.41 1pm1X1 LEU 106 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1pm1X1 LEU 106 HD23 -0.26 -0.01 -0.40 -0.04 0.89 0.17 1pm1X1 THR 107 H -0.10 0.70 0.31 -0.55 8.28 8.64 1pm1X1 THR 107 HA -0.14 0.16 1.01 -0.75 4.39 4.67 1pm1X1 THR 107 HB -0.01 -0.07 0.10 -0.04 4.32 4.30 1pm1X1 THR 107 HG23 -0.05 0.01 -0.28 -0.04 1.22 0.86 1pm1X1 VAL 108 H -0.18 0.68 0.30 -0.55 8.24 8.49 1pm1X1 VAL 108 HA -0.21 0.09 0.92 -0.75 4.13 4.17 1pm1X1 VAL 108 HB -0.26 0.00 0.15 -0.04 2.12 1.97 1pm1X1 VAL 108 HG13 -0.25 -0.02 -0.16 -0.04 0.97 0.51 1pm1X1 VAL 108 HG23 -0.93 0.01 -0.13 -0.04 0.95 -0.14 1pm1X1 LEU 109 H -0.07 0.69 0.45 -0.55 8.37 8.90 1pm1X1 LEU 109 HA -0.03 0.18 0.88 -0.75 4.35 4.62 1pm1X1 LEU 109 HB2 0.02 -0.03 -0.03 -0.04 1.64 1.56 1pm1X1 LEU 109 HB3 0.01 0.01 0.01 -0.04 1.64 1.64 1pm1X1 LEU 109 HG 0.04 0.00 -0.18 -0.04 1.64 1.46 1pm1X1 LEU 109 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.96 1pm1X1 LEU 109 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 1pm1X1 GLU 110 H -0.07 0.37 0.30 -0.55 8.60 8.65 1pm1X1 GLU 110 HA -0.02 0.13 0.43 -0.75 4.29 4.07 1pm1X1 GLU 110 HB2 -0.02 0.20 -0.09 -0.04 2.09 2.14 1pm1X1 GLU 110 HB3 -0.04 -0.12 -0.04 -0.04 1.99 1.75 1pm1X1 GLU 110 HG2 -0.02 0.05 -0.23 -0.04 2.34 2.10 1pm1X1 GLU 110 HG3 -0.01 -0.09 -0.23 -0.04 2.34 1.96 1pm1X1 ALA 111 H 0.01 0.29 0.13 -0.55 8.40 8.28 1pm1X1 ALA 111 HA -0.01 0.20 0.77 -0.75 4.34 4.55 1pm1X1 ALA 111 HB3 0.10 0.05 -0.12 -0.04 1.41 1.40 1pm1X1 ASP 112 H 0.12 0.70 0.32 -0.55 8.40 8.99 1pm1X1 ASP 112 HA 0.10 0.19 0.63 -0.75 4.63 4.80 1pm1X1 ASP 112 HB2 0.07 -0.02 0.25 -0.04 2.71 2.97 1pm1X1 ASP 112 HB3 0.05 0.07 -0.08 -0.04 2.70 2.70 1pm1X1 ASP 113 H 0.10 0.12 0.19 -0.55 8.40 8.26 1pm1X1 ASP 113 HA 0.18 0.25 0.58 -0.75 4.63 4.88 1pm1X1 ASP 113 HB2 0.08 -0.06 0.14 -0.04 2.71 2.82 1pm1X1 ASP 113 HB3 0.07 0.07 0.11 -0.04 2.70 2.91 1pm1X1 SER 114 H 0.15 -0.12 -0.16 -0.55 8.46 7.78 1pm1X1 SER 114 HA 0.26 0.30 1.07 -0.75 4.49 5.37 1pm1X1 SER 114 HB2 0.11 0.03 0.13 -0.04 3.95 4.17 1pm1X1 SER 114 HB3 0.10 0.02 0.00 -0.04 3.93 4.01 1pm1X1 SER 115 H 0.21 0.11 0.02 -0.55 8.46 8.25 1pm1X1 SER 115 HA 0.17 0.39 1.02 -0.75 4.49 5.32 1pm1X1 SER 115 HB2 0.03 -0.16 -0.00 -0.04 3.95 3.77 1pm1X1 SER 115 HB3 0.01 0.15 0.17 -0.04 3.93 4.22 1pm1X1 ALA 116 H -0.24 0.62 0.43 -0.55 8.40 8.66 1pm1X1 ALA 116 HA -0.17 0.05 0.58 -0.75 4.34 4.05 1pm1X1 ALA 116 HB3 -0.72 0.05 0.01 -0.04 1.41 0.71 1pm1X1 LEU 117 H -0.12 0.59 0.36 -0.55 8.37 8.65 1pm1X1 LEU 117 HA -0.02 0.29 1.02 -0.75 4.35 4.88 1pm1X1 LEU 117 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.51 1pm1X1 LEU 117 HB3 -0.02 -0.09 0.10 -0.04 1.64 1.58 1pm1X1 LEU 117 HG 0.12 0.02 -0.32 -0.04 1.64 1.42 1pm1X1 LEU 117 HD13 0.16 0.03 -0.14 -0.04 0.93 0.95 1pm1X1 LEU 117 HD23 0.02 0.00 -0.29 -0.04 0.89 0.59 1pm1X1 VAL 118 H 0.05 0.61 0.35 -0.55 8.24 8.69 1pm1X1 VAL 118 HA -0.03 0.19 1.08 -0.75 4.13 4.62 1pm1X1 VAL 118 HB -0.09 0.09 0.01 -0.04 2.12 2.09 1pm1X1 VAL 118 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.56 1pm1X1 VAL 118 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1pm1X1 HIS 119 H 0.01 0.66 0.38 -0.55 8.41 8.92 1pm1X1 HIS 119 HA -0.24 0.21 0.99 -0.75 4.63 4.83 1pm1X1 HIS 119 HB2 -0.32 0.01 0.04 -0.04 3.26 2.95 1pm1X1 HIS 119 HB3 -0.17 -0.01 0.15 -0.04 3.20 3.13 1pm1X1 HIS 119 HD2 -1.75 -0.02 -0.09 -0.04 6.97 5.06 1pm1X1 HIS 119 HE1 -0.14 0.03 -0.15 -0.04 7.75 7.44 1pm1X1 ILE 120 H -0.60 0.64 0.33 -0.55 8.25 8.07 1pm1X1 ILE 120 HA -0.22 0.35 1.12 -0.75 4.18 4.67 1pm1X1 ILE 120 HB -0.27 -0.03 0.09 -0.04 1.89 1.64 1pm1X1 ILE 120 HG12 -0.25 -0.00 -0.18 -0.04 1.49 1.01 1pm1X1 ILE 120 HG13 -0.19 -0.00 -0.50 -0.04 1.21 0.48 1pm1X1 ILE 120 HG23 -0.20 -0.01 -0.26 -0.04 0.93 0.42 1pm1X1 ILE 120 HD13 -0.17 0.03 -0.18 -0.04 0.88 0.53 1pm1X1 CYS 121 H -0.13 0.61 0.28 -0.55 8.50 8.72 1pm1X1 CYS 121 HA -0.16 0.23 0.94 -0.75 4.58 4.84 1pm1X1 CYS 121 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 1pm1X1 CYS 121 HB3 0.00 -0.02 0.16 -0.04 2.97 3.08 1pm1X1 VAL 122 H -0.08 0.64 0.26 -0.55 8.24 8.51 1pm1X1 VAL 122 HA 0.06 0.20 1.07 -0.75 4.13 4.71 1pm1X1 VAL 122 HB -0.09 -0.01 0.11 -0.04 2.12 2.10 1pm1X1 VAL 122 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.72 1pm1X1 VAL 122 HG23 -0.20 -0.00 -0.15 -0.04 0.95 0.56 1pm1X1 ARG 123 H 0.11 0.83 0.45 -0.55 8.46 9.30 1pm1X1 ARG 123 HA 0.03 0.10 0.95 -0.75 4.34 4.66 1pm1X1 ARG 123 HB2 0.06 -0.04 0.14 -0.04 1.90 2.02 1pm1X1 ARG 123 HB3 0.03 0.24 -0.08 -0.04 1.80 1.96 1pm1X1 ARG 123 HG2 0.02 -0.02 -0.22 -0.04 1.67 1.41 1pm1X1 ARG 123 HG3 0.03 -0.06 -0.28 -0.04 1.67 1.32 1pm1X1 ARG 123 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.09 1pm1X1 ARG 123 HD3 0.02 0.07 -0.11 -0.04 3.22 3.15 1pm1X1 GLU 124 H 0.03 0.75 0.20 -0.55 8.60 9.02 1pm1X1 GLU 124 HA 0.05 0.05 0.85 -0.75 4.29 4.48 1pm1X1 GLU 124 HB2 0.01 0.03 0.18 -0.04 2.09 2.27 1pm1X1 GLU 124 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1pm1X1 GLU 124 HG2 0.09 0.02 -0.06 -0.04 2.34 2.34 1pm1X1 GLU 124 HG3 0.05 -0.05 -0.21 -0.04 2.34 2.08 1pm1X1 GLY 125 H 0.01 0.48 -0.07 -0.55 8.43 8.31 1pm1X1 GLY 125 HA2 0.00 0.18 0.37 -0.51 4.01 4.05 1pm1X1 GLY 125 HA3 0.00 -0.08 0.51 -0.51 4.01 3.93 1pm1X1 SER 126 H 0.00 0.10 0.21 -0.55 8.46 8.23 1pm1X1 SER 126 HA 0.00 0.14 0.48 -0.75 4.49 4.37 1pm1X1 SER 126 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.01 1pm1X1 SER 126 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 1pm1X1 LYS 127 H 0.00 0.46 -0.24 -0.55 8.42 8.10 1pm1X1 LYS 127 HA -0.00 0.11 0.73 -0.75 4.32 4.41 1pm1X1 LYS 127 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 1pm1X1 LYS 127 HB3 0.00 0.07 0.12 -0.04 1.79 1.94 1pm1X1 LYS 127 HG2 -0.01 0.16 -0.58 -0.04 1.46 0.99 1pm1X1 LYS 127 HG3 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1pm1X1 LYS 127 HD2 -0.01 0.04 -0.11 -0.04 1.69 1.57 1pm1X1 LYS 127 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 1pm1X1 LYS 127 HE2 -0.00 -0.09 -0.10 -0.04 2.99 2.76 1pm1X1 LYS 127 HE3 -0.01 -0.04 -0.81 -0.04 2.99 2.09 1pm1X1 ASP 128 H -0.00 0.17 0.10 -0.55 8.40 8.12 1pm1X1 ASP 128 HA 0.00 0.12 0.85 -0.75 4.63 4.85 1pm1X1 ASP 128 HB2 -0.00 0.02 0.10 -0.04 2.71 2.78 1pm1X1 ASP 128 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 1pm1X1 LEU 129 H -0.01 0.33 0.26 -0.55 8.37 8.40 1pm1X1 LEU 129 HA -0.03 0.05 0.59 -0.75 4.35 4.20 1pm1X1 LEU 129 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 1pm1X1 LEU 129 HB3 -0.05 0.03 0.09 -0.04 1.64 1.67 1pm1X1 LEU 129 HG -0.06 -0.04 -0.03 -0.04 1.64 1.47 1pm1X1 LEU 129 HD13 -0.12 -0.00 -0.12 -0.04 0.93 0.64 1pm1X1 LEU 129 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 1pm1X1 GLY 130 H -0.04 0.24 0.13 -0.55 8.43 8.21 1pm1X1 GLY 130 HA2 -0.03 0.25 0.25 -0.51 4.01 3.97 1pm1X1 GLY 130 HA3 -0.05 0.18 0.65 -0.51 4.01 4.27 1pm1X1 ASP 131 H -0.05 0.26 0.21 -0.55 8.40 8.27 1pm1X1 ASP 131 HA -0.22 0.37 1.29 -0.75 4.63 5.32 1pm1X1 ASP 131 HB2 -0.48 0.06 0.11 -0.04 2.71 2.36 1pm1X1 ASP 131 HB3 -0.09 -0.08 0.09 -0.04 2.70 2.58 1pm1X1 VAL 132 H -0.37 0.56 0.39 -0.55 8.24 8.27 1pm1X1 VAL 132 HA -0.03 0.28 0.76 -0.75 4.13 4.39 1pm1X1 VAL 132 HB -0.15 0.00 -0.03 -0.04 2.12 1.90 1pm1X1 VAL 132 HG13 0.05 -0.01 -0.28 -0.04 0.97 0.69 1pm1X1 VAL 132 HG23 -0.12 0.02 -0.28 -0.04 0.95 0.54 1pm1X1 TYR 133 H 0.16 0.54 0.34 -0.55 8.29 8.78 1pm1X1 TYR 133 HA 0.07 0.23 1.10 -0.75 4.56 5.20 1pm1X1 TYR 133 HB2 -0.06 -0.06 0.19 -0.04 3.06 3.08 1pm1X1 TYR 133 HB3 0.22 0.01 -0.01 -0.04 2.98 3.16 1pm1X1 TYR 133 HD2 0.07 0.03 -0.01 -0.04 7.15 7.19 1pm1X1 TYR 133 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1pm1X1 THR 134 H 0.19 0.71 0.32 -0.55 8.28 8.94 1pm1X1 THR 134 HA 0.33 0.30 1.23 -0.75 4.39 5.49 1pm1X1 THR 134 HB 0.17 0.05 -0.07 -0.04 4.32 4.43 1pm1X1 THR 134 HG23 0.06 -0.00 -0.29 -0.04 1.22 0.95 1pm1X1 VAL 135 H 0.31 0.60 0.36 -0.55 8.24 8.95 1pm1X1 VAL 135 HA 0.03 0.20 1.01 -0.75 4.13 4.62 1pm1X1 VAL 135 HB 0.18 -0.10 0.25 -0.04 2.12 2.42 1pm1X1 VAL 135 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.89 1pm1X1 VAL 135 HG23 -0.22 0.01 -0.02 -0.04 0.95 0.68 1pm1X1 LEU 136 H -0.06 0.72 0.45 -0.55 8.37 8.93 1pm1X1 LEU 136 HA 0.15 0.37 1.07 -0.75 4.35 5.18 1pm1X1 LEU 136 HB2 -0.67 -0.12 0.03 -0.04 1.64 0.83 1pm1X1 LEU 136 HB3 -0.14 0.05 -0.06 -0.04 1.64 1.45 1pm1X1 LEU 136 HG -0.10 0.07 -0.30 -0.04 1.64 1.27 1pm1X1 LEU 136 HD13 -0.43 -0.00 -0.20 -0.04 0.93 0.26 1pm1X1 LEU 136 HD23 0.21 0.01 -0.40 -0.04 0.89 0.67 1pm1X1 THR 137 H 0.30 0.55 0.42 -0.55 8.28 9.00 1pm1X1 THR 137 HA 0.30 0.24 0.91 -0.75 4.39 5.08 1pm1X1 THR 137 HB 0.14 -0.05 0.20 -0.04 4.32 4.58 1pm1X1 THR 137 HG23 0.12 -0.03 -0.34 -0.04 1.22 0.92 1pm1X1 HIS 138 H 0.13 0.38 0.28 -0.55 8.41 8.66 1pm1X1 HIS 138 HA -0.10 0.39 0.85 -0.75 4.63 5.02 1pm1X1 HIS 138 HB2 -0.06 -0.07 0.13 -0.04 3.26 3.22 1pm1X1 HIS 138 HB3 -0.16 -0.06 0.08 -0.04 3.20 3.01 1pm1X1 HIS 138 HD2 -0.10 0.10 0.16 -0.04 6.97 7.08 1pm1X1 HIS 138 HE1 -1.61 0.39 -0.06 -0.04 7.75 6.42 1pm1X1 GLN 139 H 0.13 0.06 -0.04 -0.55 8.47 8.08 1pm1X1 GLN 139 HA 0.00 0.18 0.88 -0.75 4.36 4.67 1pm1X1 GLN 139 HB2 -0.00 -0.06 0.02 -0.04 2.15 2.06 1pm1X1 GLN 139 HB3 -0.05 0.07 0.02 -0.04 2.02 2.02 1pm1X1 GLN 139 HG2 0.06 -0.07 -0.02 -0.04 2.40 2.33 1pm1X1 GLN 139 HG3 0.01 0.01 0.00 -0.04 2.39 2.37 1pm1X1 GLN 139 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.87 1pm1X1 GLN 139 HE22 0.01 -0.03 -0.08 -0.04 7.69 7.55 1pm1X1 LYS 140 H -0.57 0.15 0.05 -0.55 8.42 7.49 1pm1X1 LYS 140 HA -0.90 0.01 0.34 -0.75 4.32 3.01 1pm1X1 LYS 140 HB2 -1.19 0.01 0.06 -0.04 1.87 0.71 1pm1X1 LYS 140 HB3 -0.40 0.01 0.06 -0.04 1.79 1.42 1pm1X1 LYS 140 HG2 -0.18 0.05 -0.27 -0.04 1.46 1.02 1pm1X1 LYS 140 HG3 -0.45 -0.02 -0.06 -0.04 1.46 0.89 1pm1X1 LYS 140 HD2 -0.14 0.01 -0.06 -0.04 1.69 1.45 1pm1X1 LYS 140 HD3 0.04 0.04 -0.08 -0.04 1.68 1.63 1pm1X1 LYS 140 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1pm1X1 LYS 140 HE3 -0.73 -0.01 -0.08 -0.04 2.99 2.12 1pm1X1 ASP 141 H -0.13 0.12 0.14 -0.55 8.40 7.98 1pm1X1 ASP 141 HA -0.02 -0.00 0.32 -0.75 4.63 4.17 1pm1X1 ASP 141 HB2 -0.06 0.15 -0.09 -0.04 2.71 2.67 1pm1X1 ASP 141 HB3 -0.02 -0.00 0.20 -0.04 2.70 2.84 1pm1X1 ALA 142 H -0.03 0.27 -0.35 -0.55 8.40 7.74 1pm1X1 ALA 142 HA 0.01 0.12 0.58 -0.75 4.34 4.29 1pm1X1 ALA 142 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.38 1pm1X1 GLU 143 H 0.03 0.11 0.13 -0.55 8.60 8.32 1pm1X1 GLU 143 HA 0.08 0.19 0.68 -0.75 4.29 4.49 1pm1X1 GLU 143 HB2 0.03 -0.06 0.14 -0.04 2.09 2.16 1pm1X1 GLU 143 HB3 0.02 0.07 -0.02 -0.04 1.99 2.03 1pm1X1 GLU 143 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 1pm1X1 GLU 143 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 1pm1X1 PRO 144 HA 0.04 0.02 0.54 -0.51 4.44 4.54 1pm1X1 PRO 144 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.12 1pm1X1 PRO 144 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1pm1X1 PRO 144 HG2 -0.09 0.03 0.02 -0.04 2.03 1.95 1pm1X1 PRO 144 HG3 0.14 0.05 -0.02 -0.04 2.03 2.16 1pm1X1 PRO 144 HD2 0.07 0.08 0.18 -0.04 3.68 3.97 1pm1X1 PRO 144 HD3 0.17 0.36 0.26 -0.04 3.65 4.40 1pm1X1 SER 145 H 0.02 0.05 0.11 -0.55 8.46 8.09 1pm1X1 SER 145 HA 0.01 0.18 0.46 -0.75 4.49 4.39 1pm1X1 SER 145 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 1pm1X1 SER 145 HB3 0.04 0.09 0.13 -0.04 3.93 4.15 1pm1X1 ALA 146 H -0.00 0.21 0.16 -0.55 8.40 8.23 1pm1X1 ALA 146 HA -0.03 0.13 0.48 -0.75 4.34 4.17 1pm1X1 ALA 146 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1pm1X1 LYS 147 H -0.00 0.05 -0.20 -0.55 8.42 7.71 1pm1X1 LYS 147 HA -0.01 0.14 0.31 -0.75 4.32 4.00 1pm1X1 LYS 147 HB2 0.00 0.04 0.06 -0.04 1.87 1.94 1pm1X1 LYS 147 HB3 0.01 -0.10 0.01 -0.04 1.79 1.66 1pm1X1 LYS 147 HG2 -0.00 -0.01 -0.27 -0.04 1.46 1.14 1pm1X1 LYS 147 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 1pm1X1 LYS 147 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.57 1pm1X1 LYS 147 HD3 0.02 0.07 -0.04 -0.04 1.68 1.68 1pm1X1 LYS 147 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 1pm1X1 LYS 147 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1pm1X1 VAL 148 H -0.02 0.03 -0.31 -0.55 8.24 7.39 1pm1X1 VAL 148 HA -0.04 0.09 0.51 -0.75 4.13 3.93 1pm1X1 VAL 148 HB -0.03 -0.02 -0.00 -0.04 2.12 2.02 1pm1X1 VAL 148 HG13 -0.07 0.04 -0.23 -0.04 0.97 0.67 1pm1X1 VAL 148 HG23 -0.03 -0.03 -0.35 -0.04 0.95 0.50 1pm1X1 LYS 149 H -0.06 0.57 -0.22 -0.55 8.42 8.15 1pm1X1 LYS 149 HA -0.16 0.01 0.34 -0.75 4.32 3.77 1pm1X1 LYS 149 HB2 -0.07 0.06 0.09 -0.04 1.87 1.91 1pm1X1 LYS 149 HB3 -0.11 -0.03 -0.01 -0.04 1.79 1.61 1pm1X1 LYS 149 HG2 -0.18 -0.05 -0.06 -0.04 1.46 1.13 1pm1X1 LYS 149 HG3 -0.09 0.14 -0.19 -0.04 1.46 1.28 1pm1X1 LYS 149 HD2 -0.06 -0.04 -0.11 -0.04 1.69 1.44 1pm1X1 LYS 149 HD3 -0.10 -0.03 -0.05 -0.04 1.68 1.46 1pm1X1 LYS 149 HE2 -0.12 -0.05 -0.04 -0.04 2.99 2.74 1pm1X1 LYS 149 HE3 -0.05 0.29 -0.09 -0.04 2.99 3.10 1pm1X1 SER 150 H -0.05 0.54 -0.25 -0.55 8.46 8.15 1pm1X1 SER 150 HA -0.05 0.02 0.51 -0.75 4.49 4.22 1pm1X1 SER 150 HB2 -0.03 0.01 0.10 -0.04 3.95 3.99 1pm1X1 SER 150 HB3 -0.03 0.13 0.12 -0.04 3.93 4.11 1pm1X1 ALA 151 H -0.04 0.37 -0.23 -0.55 8.40 7.95 1pm1X1 ALA 151 HA -0.03 0.05 0.46 -0.75 4.34 4.06 1pm1X1 ALA 151 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 1pm1X1 VAL 152 H -0.09 0.39 -0.35 -0.55 8.24 7.64 1pm1X1 VAL 152 HA -0.06 0.04 0.38 -0.75 4.13 3.73 1pm1X1 VAL 152 HB -0.18 0.19 0.12 -0.04 2.12 2.21 1pm1X1 VAL 152 HG13 -0.21 -0.01 -0.32 -0.04 0.97 0.39 1pm1X1 VAL 152 HG23 -0.26 0.03 -0.05 -0.04 0.95 0.62 1pm1X1 THR 153 H -0.08 0.37 -0.12 -0.55 8.28 7.91 1pm1X1 THR 153 HA -0.05 0.29 0.45 -0.75 4.39 4.33 1pm1X1 THR 153 HB -0.04 0.13 0.20 -0.04 4.32 4.57 1pm1X1 THR 153 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1pm1X1 GLN 154 H -0.04 0.51 -0.18 -0.55 8.47 8.22 1pm1X1 GLN 154 HA -0.02 0.05 0.39 -0.75 4.36 4.02 1pm1X1 GLN 154 HB2 -0.02 0.02 0.08 -0.04 2.15 2.19 1pm1X1 GLN 154 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1pm1X1 GLN 154 HG2 -0.03 0.19 0.03 -0.04 2.40 2.56 1pm1X1 GLN 154 HG3 -0.02 -0.06 -0.02 -0.04 2.39 2.25 1pm1X1 GLN 154 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1pm1X1 GLN 154 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 1pm1X1 ALA 155 H -0.04 0.38 -0.44 -0.55 8.40 7.75 1pm1X1 ALA 155 HA -0.02 0.09 0.67 -0.75 4.34 4.33 1pm1X1 ALA 155 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 1pm1X1 GLY 156 H -0.04 0.48 -0.37 -0.55 8.43 7.95 1pm1X1 GLY 156 HA2 -0.03 0.01 0.32 -0.51 4.01 3.79 1pm1X1 GLY 156 HA3 -0.03 0.06 0.59 -0.51 4.01 4.11 1pm1X1 LEU 157 H -0.06 0.38 0.01 -0.55 8.37 8.14 1pm1X1 LEU 157 HA -0.04 0.17 0.78 -0.75 4.35 4.51 1pm1X1 LEU 157 HB2 0.00 0.03 -0.15 -0.04 1.64 1.48 1pm1X1 LEU 157 HB3 0.08 -0.10 -0.05 -0.04 1.64 1.54 1pm1X1 LEU 157 HG -0.26 0.09 -0.45 -0.04 1.64 0.98 1pm1X1 LEU 157 HD13 -0.87 -0.03 -0.09 -0.04 0.93 -0.10 1pm1X1 LEU 157 HD23 -0.29 0.03 -0.20 -0.04 0.89 0.39 1pm1X1 GLN 158 H 0.07 0.23 0.07 -0.55 8.47 8.30 1pm1X1 GLN 158 HA -0.01 0.18 0.86 -0.75 4.36 4.64 1pm1X1 GLN 158 HB2 0.03 0.04 0.09 -0.04 2.15 2.26 1pm1X1 GLN 158 HB3 0.01 -0.10 0.01 -0.04 2.02 1.90 1pm1X1 GLN 158 HG2 -0.01 0.09 -0.37 -0.04 2.40 2.07 1pm1X1 GLN 158 HG3 -0.00 0.02 -0.06 -0.04 2.39 2.31 1pm1X1 GLN 158 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 1pm1X1 GLN 158 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1pm1X1 LEU 159 H -0.08 0.23 0.05 -0.55 8.37 8.03 1pm1X1 LEU 159 HA -0.36 0.07 0.27 -0.75 4.35 3.57 1pm1X1 LEU 159 HB2 -0.29 0.02 0.08 -0.04 1.64 1.41 1pm1X1 LEU 159 HB3 -0.15 0.01 0.05 -0.04 1.64 1.51 1pm1X1 LEU 159 HG -0.27 0.06 -0.11 -0.04 1.64 1.28 1pm1X1 LEU 159 HD13 -0.94 -0.01 -0.02 -0.04 0.93 -0.08 1pm1X1 LEU 159 HD23 -0.29 0.00 -0.04 -0.04 0.89 0.52 1pm1X1 SER 160 H 0.00 0.04 -0.30 -0.55 8.46 7.65 1pm1X1 SER 160 HA 0.02 0.08 0.39 -0.75 4.49 4.23 1pm1X1 SER 160 HB2 0.01 0.05 0.04 -0.04 3.95 4.02 1pm1X1 SER 160 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1pm1X1 GLN 161 H 0.14 0.42 -0.43 -0.55 8.47 8.05 1pm1X1 GLN 161 HA 0.03 0.15 0.60 -0.75 4.36 4.38 1pm1X1 GLN 161 HB2 0.05 0.03 0.03 -0.04 2.15 2.22 1pm1X1 GLN 161 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1pm1X1 GLN 161 HG2 0.04 -0.11 -0.04 -0.04 2.40 2.24 1pm1X1 GLN 161 HG3 0.01 -0.01 0.01 -0.04 2.39 2.36 1pm1X1 GLN 161 HE21 0.01 0.03 -0.13 -0.04 6.97 6.84 1pm1X1 GLN 161 HE22 0.02 -0.16 -0.32 -0.04 7.69 7.19 1pm1X1 PHE 162 H 0.40 0.26 -0.19 -0.55 8.34 8.26 1pm1X1 PHE 162 HA -0.08 0.10 0.54 -0.75 4.62 4.42 1pm1X1 PHE 162 HB2 0.02 0.13 0.01 -0.04 3.15 3.27 1pm1X1 PHE 162 HB3 0.03 -0.07 -0.15 -0.04 3.06 2.83 1pm1X1 PHE 162 HD2 0.03 0.01 -0.36 -0.04 7.28 6.92 1pm1X1 PHE 162 HE2 -0.01 -0.04 -0.30 -0.04 7.38 6.99 1pm1X1 PHE 162 HZ -0.12 0.01 -0.16 -0.04 7.32 7.01 1pm1X1 VAL 163 H -0.36 0.63 0.40 -0.55 8.24 8.36 1pm1X1 VAL 163 HA -0.12 0.14 0.78 -0.75 4.13 4.17 1pm1X1 VAL 163 HB -1.57 -0.06 0.21 -0.04 2.12 0.66 1pm1X1 VAL 163 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.66 1pm1X1 VAL 163 HG23 -0.25 0.03 0.05 -0.04 0.95 0.74 1pm1X1 GLY 164 H -0.03 0.20 0.19 -0.55 8.43 8.24 1pm1X1 GLY 164 HA2 -0.24 0.27 0.94 -0.51 4.01 4.48 1pm1X1 GLY 164 HA3 -0.11 -0.01 0.39 -0.51 4.01 3.77 1pm1X1 THR 165 H -0.05 0.66 0.30 -0.55 8.28 8.64 1pm1X1 THR 165 HA 0.12 0.13 0.44 -0.75 4.39 4.32 1pm1X1 THR 165 HB 0.19 -0.10 0.15 -0.04 4.32 4.52 1pm1X1 THR 165 HG23 0.33 0.03 -0.05 -0.04 1.22 1.49 1pm1X1 LYS 166 H -0.03 0.16 -0.06 -0.55 8.42 7.94 1pm1X1 LYS 166 HA 0.05 0.04 0.36 -0.75 4.32 4.02 1pm1X1 LYS 166 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 1pm1X1 LYS 166 HB3 -0.01 -0.02 0.16 -0.04 1.79 1.88 1pm1X1 LYS 166 HG2 -0.04 -0.07 0.03 -0.04 1.46 1.33 1pm1X1 LYS 166 HG3 -0.00 0.04 -0.17 -0.04 1.46 1.29 1pm1X1 LYS 166 HD2 -0.01 0.06 0.00 -0.04 1.69 1.70 1pm1X1 LYS 166 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1pm1X1 LYS 166 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1pm1X1 LYS 166 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1pm1X1 ASP 167 H 0.02 0.20 -0.49 -0.55 8.40 7.57 1pm1X1 ASP 167 HA 0.02 0.19 0.74 -0.75 4.63 4.82 1pm1X1 ASP 167 HB2 0.01 0.08 0.00 -0.04 2.71 2.77 1pm1X1 ASP 167 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1pm1X1 LEU 168 H 0.05 0.43 -0.19 -0.55 8.37 8.11 1pm1X1 LEU 168 HA 0.04 0.18 0.45 -0.75 4.35 4.27 1pm1X1 LEU 168 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 1pm1X1 LEU 168 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 1pm1X1 LEU 168 HG 0.08 0.03 0.07 -0.04 1.64 1.77 1pm1X1 LEU 168 HD13 0.20 -0.03 -0.15 -0.04 0.93 0.91 1pm1X1 LEU 168 HD23 0.06 0.00 -0.09 -0.04 0.89 0.82 1pm1X1 GLY 169 H 0.04 0.11 -0.30 -0.55 8.43 7.73 1pm1X1 GLY 169 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 1pm1X1 GLY 169 HA3 0.04 0.12 0.54 -0.51 4.01 4.20 1pm1X1 CYS 170 H 0.02 0.02 -0.11 -0.55 8.50 7.88 1pm1X1 CYS 170 HA -0.06 0.04 0.19 -0.75 4.58 4.00 1pm1X1 CYS 170 HB2 -0.07 -0.03 -0.04 -0.04 2.97 2.79 1pm1X1 CYS 170 HB3 -0.71 0.00 -0.18 -0.04 2.97 2.04 1pm1X1 GLN 171 H -1.42 0.16 0.12 -0.55 8.47 6.78 1pm1X1 GLN 171 HA -0.26 0.14 0.77 -0.75 4.36 4.26 1pm1X1 GLN 171 HB2 -1.27 -0.03 0.08 -0.04 2.15 0.88 1pm1X1 GLN 171 HB3 -0.29 0.01 -0.04 -0.04 2.02 1.65 1pm1X1 GLN 171 HG2 -0.23 0.11 -0.10 -0.04 2.40 2.14 1pm1X1 GLN 171 HG3 -0.24 0.05 -0.03 -0.04 2.39 2.12 1pm1X1 GLN 171 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.88 1pm1X1 GLN 171 HE22 -0.07 0.00 0.05 -0.04 7.69 7.63 1pm1X1 TYR 172 H 0.02 0.20 0.03 -0.55 8.29 7.98 1pm1X1 TYR 172 HA -0.16 0.21 0.78 -0.75 4.56 4.64 1pm1X1 TYR 172 HB2 0.01 0.00 -0.08 -0.04 3.06 2.95 1pm1X1 TYR 172 HB3 -0.04 -0.03 -0.12 -0.04 2.98 2.74 1pm1X1 TYR 172 HD2 0.09 0.02 -0.18 -0.04 7.15 7.03 1pm1X1 TYR 172 HE2 0.16 0.04 -0.20 -0.04 6.85 6.82 1pm1X1 ASP 173 H -0.59 0.24 -0.07 -0.55 8.40 7.42 1pm1X1 ASP 173 HA -0.04 0.17 0.80 -0.75 4.63 4.80 1pm1X1 ASP 173 HB2 -0.13 0.09 -0.08 -0.04 2.71 2.55 1pm1X1 ASP 173 HB3 -0.28 0.04 0.12 -0.04 2.70 2.54 1pm1X1 ASP 174 H 0.02 0.25 -0.05 -0.55 8.40 8.07 1pm1X1 ASP 174 HA 0.00 0.12 0.25 -0.75 4.63 4.25 1pm1X1 ASP 174 HB2 0.03 0.01 0.04 -0.04 2.71 2.74 1pm1X1 ASP 174 HB3 0.02 0.07 -0.04 -0.04 2.70 2.70 1pm1X1 GLN 175 H 0.04 0.04 -0.17 -0.55 8.47 7.83 1pm1X1 GLN 175 HA 0.01 0.11 0.40 -0.75 4.36 4.12 1pm1X1 GLN 175 HB2 0.03 -0.01 0.06 -0.04 2.15 2.18 1pm1X1 GLN 175 HB3 0.06 -0.04 0.03 -0.04 2.02 2.03 1pm1X1 GLN 175 HG2 0.04 0.08 -0.21 -0.04 2.40 2.28 1pm1X1 GLN 175 HG3 0.01 0.03 -0.00 -0.04 2.39 2.39 1pm1X1 GLN 175 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1pm1X1 GLN 175 HE22 0.01 0.04 -0.04 -0.04 7.69 7.65 1pm1X1 PHE 176 H 0.21 0.02 -0.36 -0.55 8.34 7.66 1pm1X1 PHE 176 HA 0.02 0.12 0.30 -0.75 4.62 4.30 1pm1X1 PHE 176 HB2 0.12 -0.06 0.07 -0.04 3.15 3.25 1pm1X1 PHE 176 HB3 0.10 0.13 0.05 -0.04 3.06 3.30 1pm1X1 PHE 176 HD2 0.07 0.08 -0.17 -0.04 7.28 7.22 1pm1X1 PHE 176 HE2 0.15 -0.04 -0.24 -0.04 7.38 7.22 1pm1X1 PHE 176 HZ 0.25 0.03 -0.03 -0.04 7.32 7.53 1pm1X1 THR 177 H 0.09 0.14 -0.38 -0.55 8.28 7.59 1pm1X1 THR 177 HA -0.09 0.17 0.64 -0.75 4.39 4.35 1pm1X1 THR 177 HB -0.08 -0.01 -0.03 -0.04 4.32 4.16 1pm1X1 THR 177 HG23 0.17 -0.02 -0.23 -0.04 1.22 1.11 1pm1X1 SER 178 H -0.04 0.25 -0.40 -0.55 8.46 7.73 1pm1X1 SER 178 HA -0.07 -0.04 0.46 -0.75 4.49 4.08 1pm1X1 SER 178 HB2 -0.04 -0.08 0.04 -0.04 3.95 3.83 1pm1X1 SER 178 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1pm1X1 LEU 179 H -0.08 0.03 0.05 -0.55 8.37 7.82 1pm1X1 LEU 179 HA -0.08 0.18 0.32 -0.75 4.35 4.03 1pm1X1 LEU 179 HB2 -0.07 -0.03 0.08 -0.04 1.64 1.58 1pm1X1 LEU 179 HB3 -0.06 0.01 0.06 -0.04 1.64 1.61 1pm1X1 LEU 179 HG -0.11 -0.00 0.05 -0.04 1.64 1.54 1pm1X1 LEU 179 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.83 1pm1X1 LEU 179 HD23 -0.09 0.01 0.00 -0.04 0.89 0.77