============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 14 1.040 -63.449 -35.112 -13.297 -99.200 -91.000 TRP6 14 1.020 -64.728 -33.126 -13.288 -99.200 -91.000 TYR 19 0.840 -58.084 -28.067 -8.875 -99.200 -91.000 TYR 31 0.840 -70.979 -27.575 -12.643 -99.200 -91.000 HIS 39 0.900 -57.480 -32.951 -32.162 -99.200 -91.000 TYR 44 0.840 -70.776 -35.461 -27.705 -99.200 -91.000 PHE 46 1.000 -67.416 -28.563 -36.409 -99.200 -91.000 TYR 48 0.840 -71.453 -29.021 -25.129 -99.200 -91.000 HIS 69 0.900 -55.984 -28.585 -33.139 -99.200 -91.000 PHE 134 1.000 -75.314 -7.668 -19.303 -99.200 -91.000 HIS 135 0.900 -78.195 -12.380 -14.947 -99.200 -91.000 HIS 139 0.900 -69.851 -7.477 -9.921 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmpD1 LYS 2 HA -0.01 -0.14 0.16 -0.75 4.32 3.57 1xmpD1 LYS 2 HB2 -0.01 -0.00 -0.04 -0.04 1.87 1.78 1xmpD1 LYS 2 HB3 -0.01 0.16 -0.01 -0.04 1.79 1.89 1xmpD1 LYS 2 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.37 1xmpD1 LYS 2 HG3 -0.01 -0.07 0.03 -0.04 1.46 1.36 1xmpD1 LYS 2 HD2 -0.02 0.28 0.05 -0.04 1.69 1.96 1xmpD1 LYS 2 HD3 -0.01 -0.09 0.01 -0.04 1.68 1.54 1xmpD1 LYS 2 HE2 -0.01 -0.09 -0.00 -0.04 2.99 2.84 1xmpD1 LYS 2 HE3 -0.02 0.09 0.00 -0.04 2.99 3.02 1xmpD1 SER 3 H -0.01 0.02 -0.01 -0.55 8.46 7.92 1xmpD1 SER 3 HA 0.02 -0.02 0.25 -0.75 4.49 3.99 1xmpD1 SER 3 HB2 0.02 0.02 -0.06 -0.04 3.95 3.89 1xmpD1 SER 3 HB3 0.05 0.00 -0.18 -0.04 3.93 3.77 1xmpD1 LEU 4 H 0.05 0.50 0.23 -0.55 8.37 8.60 1xmpD1 LEU 4 HA 0.01 0.33 0.85 -0.75 4.35 4.80 1xmpD1 LEU 4 HB2 0.04 0.03 0.11 -0.04 1.64 1.78 1xmpD1 LEU 4 HB3 0.02 -0.10 0.12 -0.04 1.64 1.64 1xmpD1 LEU 4 HG -0.00 0.16 0.01 -0.04 1.64 1.77 1xmpD1 LEU 4 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.87 1xmpD1 LEU 4 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 1xmpD1 VAL 5 H 0.10 0.29 0.28 -0.55 8.24 8.36 1xmpD1 VAL 5 HA 0.07 0.32 1.05 -0.75 4.13 4.81 1xmpD1 VAL 5 HB 0.12 -0.03 0.05 -0.04 2.12 2.22 1xmpD1 VAL 5 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1xmpD1 VAL 5 HG23 0.06 0.01 -0.16 -0.04 0.95 0.81 1xmpD1 GLY 6 H 0.10 0.57 0.33 -0.55 8.43 8.88 1xmpD1 GLY 6 HA2 0.19 0.13 0.94 -0.51 4.01 4.76 1xmpD1 GLY 6 HA3 0.23 0.02 0.32 -0.51 4.01 4.08 1xmpD1 VAL 7 H 0.16 0.79 0.32 -0.55 8.24 8.97 1xmpD1 VAL 7 HA 0.07 0.26 1.08 -0.75 4.13 4.78 1xmpD1 VAL 7 HB 0.15 -0.04 0.21 -0.04 2.12 2.40 1xmpD1 VAL 7 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 1xmpD1 VAL 7 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.75 1xmpD1 ILE 8 H 0.02 0.76 0.43 -0.55 8.25 8.91 1xmpD1 ILE 8 HA -0.07 0.36 1.10 -0.75 4.18 4.82 1xmpD1 ILE 8 HB -0.24 -0.07 0.03 -0.04 1.89 1.57 1xmpD1 ILE 8 HG12 -0.03 0.18 -0.05 -0.04 1.49 1.54 1xmpD1 ILE 8 HG13 -0.06 -0.15 -0.15 -0.04 1.21 0.82 1xmpD1 ILE 8 HG23 -0.51 -0.01 -0.34 -0.04 0.93 0.03 1xmpD1 ILE 8 HD13 -0.13 0.01 -0.17 -0.04 0.88 0.54 1xmpD1 MET 9 H -0.05 0.38 0.40 -0.55 8.47 8.65 1xmpD1 MET 9 HA 0.01 0.28 0.85 -0.75 4.52 4.91 1xmpD1 MET 9 HB2 0.07 -0.14 0.06 -0.04 2.15 2.10 1xmpD1 MET 9 HB3 0.09 0.12 -0.24 -0.04 2.03 1.96 1xmpD1 MET 9 HG2 0.02 0.09 -0.04 -0.04 2.63 2.67 1xmpD1 MET 9 HG3 0.07 0.04 -0.25 -0.04 2.56 2.38 1xmpD1 MET 9 HE3 0.18 0.06 -0.29 -0.04 2.10 2.00 1xmpD1 GLY 10 H 0.01 0.24 0.30 -0.55 8.43 8.44 1xmpD1 GLY 10 HA2 -0.01 0.18 0.21 -0.51 4.01 3.88 1xmpD1 GLY 10 HA3 -0.00 -0.06 0.42 -0.51 4.01 3.86 1xmpD1 SER 11 H 0.04 0.15 -0.05 -0.55 8.46 8.05 1xmpD1 SER 11 HA 0.02 0.27 0.79 -0.75 4.49 4.82 1xmpD1 SER 11 HB2 0.03 0.02 0.11 -0.04 3.95 4.07 1xmpD1 SER 11 HB3 0.03 0.12 -0.15 -0.04 3.93 3.89 1xmpD1 THR 12 H 0.03 0.26 0.14 -0.55 8.28 8.16 1xmpD1 THR 12 HA 0.05 0.14 0.39 -0.75 4.39 4.21 1xmpD1 THR 12 HB 0.04 0.07 0.06 -0.04 4.32 4.45 1xmpD1 THR 12 HG23 -0.02 0.03 0.05 -0.04 1.22 1.23 1xmpD1 SER 13 H 0.06 0.07 -0.22 -0.55 8.46 7.83 1xmpD1 SER 13 HA 0.09 0.16 0.44 -0.75 4.49 4.42 1xmpD1 SER 13 HB2 0.05 0.07 0.06 -0.04 3.95 4.09 1xmpD1 SER 13 HB3 0.05 0.05 0.07 -0.04 3.93 4.05 1xmpD1 ASP 14 H 0.09 0.30 -0.41 -0.55 8.40 7.83 1xmpD1 ASP 14 HA 0.08 0.08 0.47 -0.75 4.63 4.50 1xmpD1 ASP 14 HB2 0.10 0.20 0.01 -0.04 2.71 2.98 1xmpD1 ASP 14 HB3 0.09 -0.00 -0.00 -0.04 2.70 2.74 1xmpD1 TRP 15 H 0.29 0.46 -0.40 -0.55 7.97 7.77 1xmpD1 TRP 15 HA 0.01 -0.00 0.34 -0.75 4.62 4.22 1xmpD1 TRP 15 HB2 0.01 -0.02 0.09 -0.04 3.23 3.27 1xmpD1 TRP 15 HB3 0.01 0.17 0.10 -0.04 3.23 3.47 1xmpD1 TRP 15 HD1 0.00 0.02 -0.07 -0.04 7.22 7.13 1xmpD1 TRP 15 HE1 -0.00 0.04 -0.06 -0.04 10.20 10.14 1xmpD1 TRP 15 HE3 0.01 -0.07 -0.13 -0.04 7.59 7.36 1xmpD1 TRP 15 HZ2 0.01 0.06 -0.05 -0.04 7.44 7.42 1xmpD1 TRP 15 HZ3 0.02 0.07 -0.23 -0.04 7.13 6.94 1xmpD1 TRP 15 HH2 0.05 0.06 -0.06 -0.04 7.19 7.21 1xmpD1 GLU 16 H 0.09 0.29 -0.39 -0.55 8.60 8.05 1xmpD1 GLU 16 HA -0.21 0.09 0.34 -0.75 4.29 3.76 1xmpD1 GLU 16 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1xmpD1 GLU 16 HB3 0.02 -0.00 0.00 -0.04 1.99 1.97 1xmpD1 GLU 16 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.26 1xmpD1 GLU 16 HG3 -0.05 0.02 0.09 -0.04 2.34 2.35 1xmpD1 THR 17 H 0.03 0.31 -0.32 -0.55 8.28 7.76 1xmpD1 THR 17 HA 0.09 0.11 0.76 -0.75 4.39 4.59 1xmpD1 THR 17 HB 0.04 0.11 0.11 -0.04 4.32 4.54 1xmpD1 THR 17 HG23 0.01 -0.03 -0.21 -0.04 1.22 0.94 1xmpD1 MET 18 H 0.04 0.42 0.02 -0.55 8.47 8.39 1xmpD1 MET 18 HA 0.05 0.03 0.20 -0.75 4.52 4.04 1xmpD1 MET 18 HB2 0.38 0.02 -0.08 -0.04 2.15 2.44 1xmpD1 MET 18 HB3 0.21 0.03 -0.04 -0.04 2.03 2.20 1xmpD1 MET 18 HG2 0.13 0.13 -0.08 -0.04 2.63 2.77 1xmpD1 MET 18 HG3 0.14 0.03 -0.14 -0.04 2.56 2.55 1xmpD1 MET 18 HE3 0.06 0.05 -0.14 -0.04 2.10 2.02 1xmpD1 LYS 19 H -0.59 0.53 -0.26 -0.55 8.42 7.54 1xmpD1 LYS 19 HA -1.17 0.04 0.41 -0.75 4.32 2.85 1xmpD1 LYS 19 HB2 -0.80 0.02 -0.04 -0.04 1.87 1.02 1xmpD1 LYS 19 HB3 -0.75 -0.01 -0.07 -0.04 1.79 0.92 1xmpD1 LYS 19 HG2 -2.58 -0.07 -0.01 -0.04 1.46 -1.24 1xmpD1 LYS 19 HG3 -1.09 0.37 0.04 -0.04 1.46 0.74 1xmpD1 LYS 19 HD2 -0.54 0.02 -0.03 -0.04 1.69 1.10 1xmpD1 LYS 19 HD3 -0.56 -0.01 -0.04 -0.04 1.68 1.03 1xmpD1 LYS 19 HE2 -1.20 -0.04 -0.15 -0.04 2.99 1.56 1xmpD1 LYS 19 HE3 -0.40 -0.05 -0.12 -0.04 2.99 2.38 1xmpD1 TYR 20 H -0.07 0.30 -0.31 -0.55 8.29 7.67 1xmpD1 TYR 20 HA -0.12 0.06 0.27 -0.75 4.56 4.01 1xmpD1 TYR 20 HB2 -0.09 0.02 0.07 -0.04 3.06 3.01 1xmpD1 TYR 20 HB3 -0.08 0.00 -0.01 -0.04 2.98 2.85 1xmpD1 TYR 20 HD2 -0.11 0.14 0.05 -0.04 7.15 7.20 1xmpD1 TYR 20 HE2 -0.09 0.11 0.07 -0.04 6.85 6.89 1xmpD1 ALA 21 H 0.03 0.12 -0.30 -0.55 8.40 7.71 1xmpD1 ALA 21 HA -0.01 0.08 0.45 -0.75 4.34 4.10 1xmpD1 ALA 21 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1xmpD1 CYS 22 H -0.08 0.33 -0.31 -0.55 8.50 7.89 1xmpD1 CYS 22 HA -0.51 0.05 0.28 -0.75 4.58 3.64 1xmpD1 CYS 22 HB2 0.06 0.12 0.13 -0.04 2.97 3.24 1xmpD1 CYS 22 HB3 0.08 -0.01 -0.01 -0.04 2.97 2.99 1xmpD1 ASP 23 H -0.11 0.54 -0.09 -0.55 8.40 8.20 1xmpD1 ASP 23 HA -0.00 0.01 0.39 -0.75 4.63 4.27 1xmpD1 ASP 23 HB2 -0.09 0.10 0.14 -0.04 2.71 2.82 1xmpD1 ASP 23 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.62 1xmpD1 ILE 24 H -0.04 0.46 -0.27 -0.55 8.25 7.85 1xmpD1 ILE 24 HA -0.00 0.01 0.38 -0.75 4.18 3.81 1xmpD1 ILE 24 HB -0.03 0.17 0.20 -0.04 1.89 2.19 1xmpD1 ILE 24 HG12 0.01 0.10 0.09 -0.04 1.49 1.64 1xmpD1 ILE 24 HG13 0.00 0.08 0.11 -0.04 1.21 1.37 1xmpD1 ILE 24 HG23 -0.01 -0.01 -0.29 -0.04 0.93 0.58 1xmpD1 ILE 24 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1xmpD1 LEU 25 H -0.11 0.40 -0.11 -0.55 8.37 8.00 1xmpD1 LEU 25 HA 0.00 0.02 0.38 -0.75 4.35 4.00 1xmpD1 LEU 25 HB2 -0.41 0.06 0.13 -0.04 1.64 1.37 1xmpD1 LEU 25 HB3 0.05 0.15 -0.00 -0.04 1.64 1.80 1xmpD1 LEU 25 HG -0.14 0.11 0.06 -0.04 1.64 1.62 1xmpD1 LEU 25 HD13 -0.29 -0.03 -0.13 -0.04 0.93 0.44 1xmpD1 LEU 25 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1xmpD1 ASP 26 H 0.05 0.54 -0.13 -0.55 8.40 8.32 1xmpD1 ASP 26 HA 0.16 0.05 0.43 -0.75 4.63 4.51 1xmpD1 ASP 26 HB2 0.09 0.08 0.16 -0.04 2.71 3.00 1xmpD1 ASP 26 HB3 0.09 -0.04 0.00 -0.04 2.70 2.71 1xmpD1 GLU 27 H 0.03 0.53 -0.13 -0.55 8.60 8.48 1xmpD1 GLU 27 HA 0.02 -0.02 0.36 -0.75 4.29 3.90 1xmpD1 GLU 27 HB2 0.01 -0.00 0.13 -0.04 2.09 2.19 1xmpD1 GLU 27 HB3 0.01 0.15 0.18 -0.04 1.99 2.29 1xmpD1 GLU 27 HG2 0.01 0.02 -0.15 -0.04 2.34 2.19 1xmpD1 GLU 27 HG3 0.01 -0.05 0.06 -0.04 2.34 2.32 1xmpD1 LEU 28 H 0.03 0.40 -0.35 -0.55 8.37 7.91 1xmpD1 LEU 28 HA 0.02 0.09 0.59 -0.75 4.35 4.29 1xmpD1 LEU 28 HB2 0.03 0.04 0.06 -0.04 1.64 1.73 1xmpD1 LEU 28 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 1xmpD1 LEU 28 HG 0.01 0.09 -0.04 -0.04 1.64 1.66 1xmpD1 LEU 28 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.80 1xmpD1 LEU 28 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.71 1xmpD1 ASN 29 H 0.05 0.46 -0.47 -0.55 8.53 8.03 1xmpD1 ASN 29 HA 0.05 0.02 0.28 -0.75 4.76 4.36 1xmpD1 ASN 29 HB2 0.03 0.08 -0.09 -0.04 2.88 2.85 1xmpD1 ASN 29 HB3 0.03 -0.07 0.16 -0.04 2.79 2.86 1xmpD1 ASN 29 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 1xmpD1 ASN 29 HD22 0.02 -0.02 -0.13 -0.04 7.74 7.56 1xmpD1 ILE 30 H 0.08 0.52 -0.17 -0.55 8.25 8.14 1xmpD1 ILE 30 HA 0.05 0.19 0.80 -0.75 4.18 4.46 1xmpD1 ILE 30 HB 0.08 -0.09 0.07 -0.04 1.89 1.91 1xmpD1 ILE 30 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 1xmpD1 ILE 30 HG13 0.04 0.13 -0.25 -0.04 1.21 1.09 1xmpD1 ILE 30 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 1xmpD1 ILE 30 HD13 0.04 -0.03 -0.03 -0.04 0.88 0.81 1xmpD1 PRO 31 HA 0.02 0.02 0.43 -0.51 4.44 4.41 1xmpD1 PRO 31 HB2 -0.00 0.00 -0.09 -0.04 2.28 2.15 1xmpD1 PRO 31 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 1xmpD1 PRO 31 HG2 0.01 0.04 0.23 -0.04 2.03 2.27 1xmpD1 PRO 31 HG3 0.00 0.10 0.11 -0.04 2.03 2.20 1xmpD1 PRO 31 HD2 0.03 0.03 0.28 -0.04 3.68 3.97 1xmpD1 PRO 31 HD3 0.02 0.29 0.25 -0.04 3.65 4.17 1xmpD1 TYR 32 H -0.22 0.24 0.27 -0.55 8.29 8.03 1xmpD1 TYR 32 HA 0.03 0.11 0.82 -0.75 4.56 4.77 1xmpD1 TYR 32 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 1xmpD1 TYR 32 HB3 0.04 0.05 -0.21 -0.04 2.98 2.82 1xmpD1 TYR 32 HD2 0.05 0.23 -0.27 -0.04 7.15 7.12 1xmpD1 TYR 32 HE2 0.08 -0.03 -0.11 -0.04 6.85 6.74 1xmpD1 GLU 33 H 0.20 0.52 0.41 -0.55 8.60 9.18 1xmpD1 GLU 33 HA -0.04 0.15 0.77 -0.75 4.29 4.41 1xmpD1 GLU 33 HB2 0.05 -0.00 0.09 -0.04 2.09 2.18 1xmpD1 GLU 33 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 1xmpD1 GLU 33 HG2 0.13 0.09 0.11 -0.04 2.34 2.63 1xmpD1 GLU 33 HG3 0.18 -0.09 -0.13 -0.04 2.34 2.26 1xmpD1 LYS 34 H 0.02 0.25 0.16 -0.55 8.42 8.31 1xmpD1 LYS 34 HA 0.09 0.42 0.99 -0.75 4.32 5.06 1xmpD1 LYS 34 HB2 -0.08 -0.03 -0.01 -0.04 1.87 1.70 1xmpD1 LYS 34 HB3 0.26 0.01 -0.04 -0.04 1.79 1.99 1xmpD1 LYS 34 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1xmpD1 LYS 34 HG3 -0.21 -0.02 0.02 -0.04 1.46 1.21 1xmpD1 LYS 34 HD2 -0.76 -0.05 -0.07 -0.04 1.69 0.77 1xmpD1 LYS 34 HD3 0.35 0.01 -0.07 -0.04 1.68 1.94 1xmpD1 LYS 34 HE2 0.05 0.05 -0.03 -0.04 2.99 3.03 1xmpD1 LYS 34 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1xmpD1 LYS 35 H -0.06 0.66 0.36 -0.55 8.42 8.83 1xmpD1 LYS 35 HA -0.09 0.13 0.85 -0.75 4.32 4.45 1xmpD1 LYS 35 HB2 -0.20 -0.04 -0.22 -0.04 1.87 1.37 1xmpD1 LYS 35 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 1xmpD1 LYS 35 HG2 0.01 0.09 -0.68 -0.04 1.46 0.84 1xmpD1 LYS 35 HG3 0.00 0.00 -0.30 -0.04 1.46 1.13 1xmpD1 LYS 35 HD2 0.09 -0.00 -0.05 -0.04 1.69 1.69 1xmpD1 LYS 35 HD3 0.12 0.02 -0.10 -0.04 1.68 1.68 1xmpD1 LYS 35 HE2 0.42 0.03 -0.12 -0.04 2.99 3.28 1xmpD1 LYS 35 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.77 1xmpD1 VAL 36 H -0.05 0.18 0.12 -0.55 8.24 7.94 1xmpD1 VAL 36 HA -0.04 0.20 0.83 -0.75 4.13 4.37 1xmpD1 VAL 36 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1xmpD1 VAL 36 HG13 0.01 -0.03 -0.30 -0.04 0.97 0.60 1xmpD1 VAL 36 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 1xmpD1 VAL 37 H -0.05 0.63 0.13 -0.55 8.24 8.39 1xmpD1 VAL 37 HA 0.04 0.13 0.68 -0.75 4.13 4.22 1xmpD1 VAL 37 HB -0.26 -0.06 -0.03 -0.04 2.12 1.73 1xmpD1 VAL 37 HG13 -0.28 0.00 -0.26 -0.04 0.97 0.39 1xmpD1 VAL 37 HG23 -0.61 0.01 -0.38 -0.04 0.95 -0.07 1xmpD1 SER 38 H 0.07 0.23 0.06 -0.55 8.46 8.27 1xmpD1 SER 38 HA -0.03 0.08 0.82 -0.75 4.49 4.60 1xmpD1 SER 38 HB2 0.02 0.40 0.14 -0.04 3.95 4.47 1xmpD1 SER 38 HB3 0.04 -0.02 0.13 -0.04 3.93 4.05 1xmpD1 ALA 39 H -0.11 0.14 0.17 -0.55 8.40 8.05 1xmpD1 ALA 39 HA -0.04 0.18 0.27 -0.75 4.34 4.00 1xmpD1 ALA 39 HB3 -0.27 0.02 -0.01 -0.04 1.41 1.10 1xmpD1 HIS 40 H -0.10 -0.08 -0.15 -0.55 8.41 7.53 1xmpD1 HIS 40 HA -0.00 0.28 0.70 -0.75 4.63 4.86 1xmpD1 HIS 40 HB2 -0.02 -0.08 0.06 -0.04 3.26 3.18 1xmpD1 HIS 40 HB3 -0.02 0.08 0.04 -0.04 3.20 3.25 1xmpD1 HIS 40 HD2 0.02 0.15 -0.15 -0.04 6.97 6.94 1xmpD1 HIS 40 HE1 -0.74 0.20 0.07 -0.04 7.75 7.23 1xmpD1 ARG 41 H 0.05 -0.13 -0.11 -0.55 8.46 7.72 1xmpD1 ARG 41 HA 0.04 0.29 0.91 -0.75 4.34 4.82 1xmpD1 ARG 41 HB2 0.04 -0.04 0.06 -0.04 1.90 1.91 1xmpD1 ARG 41 HB3 0.03 0.06 0.09 -0.04 1.80 1.94 1xmpD1 ARG 41 HG2 0.03 0.10 -0.05 -0.04 1.67 1.72 1xmpD1 ARG 41 HG3 0.06 -0.14 -0.08 -0.04 1.67 1.47 1xmpD1 ARG 41 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 1xmpD1 ARG 41 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.20 1xmpD1 THR 42 H 0.04 0.23 -0.16 -0.55 8.28 7.84 1xmpD1 THR 42 HA 0.05 0.20 0.71 -0.75 4.39 4.60 1xmpD1 THR 42 HB 0.22 -0.05 0.19 -0.04 4.32 4.63 1xmpD1 THR 42 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1xmpD1 PRO 43 HA -0.03 0.09 0.40 -0.51 4.44 4.40 1xmpD1 PRO 43 HB2 -0.18 0.03 -0.02 -0.04 2.28 2.06 1xmpD1 PRO 43 HB3 -0.05 0.25 0.14 -0.04 2.02 2.32 1xmpD1 PRO 43 HG2 -0.04 -0.06 0.03 -0.04 2.03 1.92 1xmpD1 PRO 43 HG3 -0.01 0.12 -0.00 -0.04 2.03 2.09 1xmpD1 PRO 43 HD2 0.02 0.17 -0.29 -0.04 3.68 3.54 1xmpD1 PRO 43 HD3 0.03 0.09 -0.54 -0.04 3.65 3.19 1xmpD1 ASP 44 H -0.02 0.15 -0.13 -0.55 8.40 7.86 1xmpD1 ASP 44 HA -0.06 0.12 0.40 -0.75 4.63 4.34 1xmpD1 ASP 44 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 1xmpD1 ASP 44 HB3 0.04 0.06 -0.03 -0.04 2.70 2.73 1xmpD1 TYR 45 H 0.18 0.06 -0.24 -0.55 8.29 7.74 1xmpD1 TYR 45 HA 0.07 0.07 0.45 -0.75 4.56 4.38 1xmpD1 TYR 45 HB2 0.02 -0.01 0.09 -0.04 3.06 3.12 1xmpD1 TYR 45 HB3 0.02 0.09 0.11 -0.04 2.98 3.16 1xmpD1 TYR 45 HD2 0.03 -0.05 0.04 -0.04 7.15 7.13 1xmpD1 TYR 45 HE2 0.02 0.16 0.05 -0.04 6.85 7.04 1xmpD1 MET 46 H 0.08 0.49 -0.25 -0.55 8.47 8.25 1xmpD1 MET 46 HA -0.10 -0.03 0.27 -0.75 4.52 3.91 1xmpD1 MET 46 HB2 0.00 -0.11 -0.25 -0.04 2.15 1.76 1xmpD1 MET 46 HB3 0.09 0.19 0.08 -0.04 2.03 2.35 1xmpD1 MET 46 HG2 0.22 0.11 -0.45 -0.04 2.63 2.47 1xmpD1 MET 46 HG3 0.04 -0.05 -0.16 -0.04 2.56 2.35 1xmpD1 MET 46 HE3 0.21 0.04 -0.04 -0.04 2.10 2.27 1xmpD1 PHE 47 H 0.29 0.51 -0.12 -0.55 8.34 8.47 1xmpD1 PHE 47 HA 0.02 0.06 0.43 -0.75 4.62 4.38 1xmpD1 PHE 47 HB2 0.03 0.06 0.18 -0.04 3.15 3.38 1xmpD1 PHE 47 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.02 1xmpD1 PHE 47 HD2 0.02 -0.06 -0.07 -0.04 7.28 7.12 1xmpD1 PHE 47 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 1xmpD1 PHE 47 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1xmpD1 GLU 48 H 0.18 0.48 -0.14 -0.55 8.60 8.58 1xmpD1 GLU 48 HA 0.08 0.03 0.42 -0.75 4.29 4.07 1xmpD1 GLU 48 HB2 0.13 -0.01 0.08 -0.04 2.09 2.25 1xmpD1 GLU 48 HB3 0.16 0.05 0.14 -0.04 1.99 2.29 1xmpD1 GLU 48 HG2 0.13 -0.05 -0.05 -0.04 2.34 2.33 1xmpD1 GLU 48 HG3 0.08 0.02 -0.25 -0.04 2.34 2.15 1xmpD1 TYR 49 H 0.06 0.68 -0.10 -0.55 8.29 8.38 1xmpD1 TYR 49 HA -0.07 -0.00 0.34 -0.75 4.56 4.08 1xmpD1 TYR 49 HB2 -0.40 -0.01 0.03 -0.04 3.06 2.64 1xmpD1 TYR 49 HB3 -0.17 0.07 0.07 -0.04 2.98 2.91 1xmpD1 TYR 49 HD2 -0.10 0.02 -0.21 -0.04 7.15 6.82 1xmpD1 TYR 49 HE2 -0.02 -0.00 -0.16 -0.04 6.85 6.63 1xmpD1 ALA 50 H 0.10 0.59 -0.12 -0.55 8.40 8.42 1xmpD1 ALA 50 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 1xmpD1 ALA 50 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 1xmpD1 GLU 51 H -0.03 0.64 -0.06 -0.55 8.60 8.60 1xmpD1 GLU 51 HA -0.07 0.17 0.39 -0.75 4.29 4.03 1xmpD1 GLU 51 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 1xmpD1 GLU 51 HB3 -0.02 -0.10 -0.04 -0.04 1.99 1.78 1xmpD1 GLU 51 HG2 -0.05 -0.03 0.08 -0.04 2.34 2.29 1xmpD1 GLU 51 HG3 -0.07 0.11 0.12 -0.04 2.34 2.46 1xmpD1 THR 52 H -0.09 0.42 -0.43 -0.55 8.28 7.64 1xmpD1 THR 52 HA -0.06 0.07 0.55 -0.75 4.39 4.20 1xmpD1 THR 52 HB -0.06 -0.10 0.08 -0.04 4.32 4.20 1xmpD1 THR 52 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.15 1xmpD1 ALA 53 H -0.17 0.47 -0.29 -0.55 8.40 7.86 1xmpD1 ALA 53 HA -0.24 -0.02 0.28 -0.75 4.34 3.60 1xmpD1 ALA 53 HB3 -0.16 0.02 0.01 -0.04 1.41 1.24 1xmpD1 ARG 54 H -0.07 0.21 -0.18 -0.55 8.46 7.86 1xmpD1 ARG 54 HA -0.04 0.24 0.36 -0.75 4.34 4.14 1xmpD1 ARG 54 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 1xmpD1 ARG 54 HB3 -0.04 -0.03 0.08 -0.04 1.80 1.78 1xmpD1 ARG 54 HG2 -0.03 0.02 -0.06 -0.04 1.67 1.56 1xmpD1 ARG 54 HG3 -0.03 0.05 0.02 -0.04 1.67 1.66 1xmpD1 ARG 54 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1xmpD1 ARG 54 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1xmpD1 GLU 55 H -0.05 0.12 -0.09 -0.55 8.60 8.03 1xmpD1 GLU 55 HA -0.03 0.01 0.40 -0.75 4.29 3.92 1xmpD1 GLU 55 HB2 -0.04 0.12 0.07 -0.04 2.09 2.20 1xmpD1 GLU 55 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.88 1xmpD1 GLU 55 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.29 1xmpD1 GLU 55 HG3 -0.03 -0.02 0.10 -0.04 2.34 2.34 1xmpD1 ARG 56 H -0.07 0.47 -0.34 -0.55 8.46 7.97 1xmpD1 ARG 56 HA -0.04 0.03 0.53 -0.75 4.34 4.10 1xmpD1 ARG 56 HB2 -0.10 0.09 0.03 -0.04 1.90 1.88 1xmpD1 ARG 56 HB3 -0.06 -0.08 0.07 -0.04 1.80 1.68 1xmpD1 ARG 56 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.51 1xmpD1 ARG 56 HG3 -0.07 0.14 -0.02 -0.04 1.67 1.68 1xmpD1 ARG 56 HD2 -0.06 -0.05 -0.05 -0.04 3.22 3.01 1xmpD1 ARG 56 HD3 -0.05 -0.07 -0.07 -0.04 3.22 3.00 1xmpD1 GLY 57 H -0.04 0.45 -0.33 -0.55 8.43 7.97 1xmpD1 GLY 57 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.73 1xmpD1 GLY 57 HA3 -0.02 0.08 0.58 -0.51 4.01 4.14 1xmpD1 LEU 58 H -0.05 0.25 -0.09 -0.55 8.37 7.93 1xmpD1 LEU 58 HA 0.00 0.09 0.38 -0.75 4.35 4.07 1xmpD1 LEU 58 HB2 -0.05 -0.03 -0.14 -0.04 1.64 1.38 1xmpD1 LEU 58 HB3 0.00 -0.06 -0.18 -0.04 1.64 1.37 1xmpD1 LEU 58 HG -0.06 0.07 -0.16 -0.04 1.64 1.45 1xmpD1 LEU 58 HD13 -0.08 -0.05 -0.12 -0.04 0.93 0.64 1xmpD1 LEU 58 HD23 0.03 0.03 -0.57 -0.04 0.89 0.34 1xmpD1 LYS 59 H 0.02 0.67 0.39 -0.55 8.42 8.94 1xmpD1 LYS 59 HA 0.00 0.16 0.93 -0.75 4.32 4.65 1xmpD1 LYS 59 HB2 0.03 0.04 0.15 -0.04 1.87 2.06 1xmpD1 LYS 59 HB3 0.03 -0.07 0.08 -0.04 1.79 1.79 1xmpD1 LYS 59 HG2 0.00 0.19 -0.10 -0.04 1.46 1.51 1xmpD1 LYS 59 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 1xmpD1 LYS 59 HD2 0.00 -0.07 0.05 -0.04 1.69 1.63 1xmpD1 LYS 59 HD3 -0.01 0.13 -0.10 -0.04 1.68 1.66 1xmpD1 LYS 59 HE2 -0.01 0.08 -0.02 -0.04 2.99 3.00 1xmpD1 LYS 59 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1xmpD1 VAL 60 H 0.03 0.32 0.36 -0.55 8.24 8.40 1xmpD1 VAL 60 HA 0.03 0.30 0.77 -0.75 4.13 4.48 1xmpD1 VAL 60 HB 0.04 -0.10 0.06 -0.04 2.12 2.08 1xmpD1 VAL 60 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1xmpD1 VAL 60 HG23 0.05 0.01 -0.16 -0.04 0.95 0.81 1xmpD1 ILE 61 H 0.04 0.67 0.25 -0.55 8.25 8.66 1xmpD1 ILE 61 HA 0.09 0.18 1.07 -0.75 4.18 4.76 1xmpD1 ILE 61 HB 0.06 0.04 0.02 -0.04 1.89 1.97 1xmpD1 ILE 61 HG12 0.16 -0.03 -0.05 -0.04 1.49 1.53 1xmpD1 ILE 61 HG13 0.05 -0.03 -0.40 -0.04 1.21 0.79 1xmpD1 ILE 61 HG23 0.11 -0.02 -0.24 -0.04 0.93 0.73 1xmpD1 ILE 61 HD13 0.08 0.01 -0.16 -0.04 0.88 0.77 1xmpD1 ILE 62 H 0.06 0.77 0.37 -0.55 8.25 8.90 1xmpD1 ILE 62 HA 0.03 0.23 1.02 -0.75 4.18 4.71 1xmpD1 ILE 62 HB 0.04 -0.03 0.16 -0.04 1.89 2.01 1xmpD1 ILE 62 HG12 0.02 0.03 -0.06 -0.04 1.49 1.43 1xmpD1 ILE 62 HG13 0.03 0.00 -0.26 -0.04 1.21 0.94 1xmpD1 ILE 62 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.71 1xmpD1 ILE 62 HD13 -0.00 -0.00 -0.25 -0.04 0.88 0.58 1xmpD1 ALA 63 H 0.03 0.88 0.34 -0.55 8.40 9.11 1xmpD1 ALA 63 HA 0.02 0.29 1.04 -0.75 4.34 4.93 1xmpD1 ALA 63 HB3 0.01 -0.01 -0.17 -0.04 1.41 1.20 1xmpD1 GLY 64 H 0.03 0.56 0.42 -0.55 8.43 8.89 1xmpD1 GLY 64 HA2 0.03 0.30 1.07 -0.51 4.01 4.90 1xmpD1 GLY 64 HA3 0.04 -0.04 0.34 -0.51 4.01 3.85 1xmpD1 ALA 65 H 0.02 0.66 0.40 -0.55 8.40 8.94 1xmpD1 ALA 65 HA 0.02 -0.05 0.60 -0.75 4.34 4.15 1xmpD1 ALA 65 HB3 0.01 0.06 -0.03 -0.04 1.41 1.41 1xmpD1 GLY 66 H 0.02 0.17 0.17 -0.55 8.43 8.24 1xmpD1 GLY 66 HA2 0.02 0.23 0.97 -0.51 4.01 4.72 1xmpD1 GLY 66 HA3 0.02 0.03 0.23 -0.51 4.01 3.78 1xmpD1 GLY 67 H 0.02 0.05 0.14 -0.55 8.43 8.09 1xmpD1 GLY 67 HA2 0.01 -0.08 0.29 -0.51 4.01 3.73 1xmpD1 GLY 67 HA3 0.01 0.10 0.46 -0.51 4.01 4.07 1xmpD1 ALA 68 H -0.01 0.14 0.10 -0.55 8.40 8.09 1xmpD1 ALA 68 HA 0.07 0.16 0.59 -0.75 4.34 4.41 1xmpD1 ALA 68 HB3 -0.09 0.02 0.12 -0.04 1.41 1.42 1xmpD1 ALA 69 H 0.11 0.38 -0.19 -0.55 8.40 8.15 1xmpD1 ALA 69 HA 0.04 -0.05 0.15 -0.75 4.34 3.73 1xmpD1 ALA 69 HB3 0.05 -0.00 -0.22 -0.04 1.41 1.20 1xmpD1 HIS 70 H 0.05 0.19 0.18 -0.55 8.41 8.28 1xmpD1 HIS 70 HA 0.03 0.31 0.59 -0.75 4.63 4.81 1xmpD1 HIS 70 HB2 -0.16 -0.09 -0.01 -0.04 3.26 2.97 1xmpD1 HIS 70 HB3 0.03 0.05 -0.01 -0.04 3.20 3.23 1xmpD1 HIS 70 HD2 0.08 -0.04 -0.77 -0.04 6.97 6.20 1xmpD1 HIS 70 HE1 0.08 0.01 -0.05 -0.04 7.75 7.75 1xmpD1 LEU 71 H 0.01 -0.01 -0.09 -0.55 8.37 7.73 1xmpD1 LEU 71 HA -0.00 0.05 0.23 -0.75 4.35 3.87 1xmpD1 LEU 71 HB2 -0.05 -0.20 0.11 -0.04 1.64 1.46 1xmpD1 LEU 71 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.59 1xmpD1 LEU 71 HG -0.01 0.08 -0.34 -0.04 1.64 1.32 1xmpD1 LEU 71 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1xmpD1 LEU 71 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 1xmpD1 PRO 72 HA 0.02 0.08 0.27 -0.51 4.44 4.30 1xmpD1 PRO 72 HB2 0.02 0.13 -0.06 -0.04 2.28 2.33 1xmpD1 PRO 72 HB3 0.02 0.08 -0.12 -0.04 2.02 1.96 1xmpD1 PRO 72 HG2 0.03 0.05 -0.11 -0.04 2.03 1.96 1xmpD1 PRO 72 HG3 0.02 0.11 -0.21 -0.04 2.03 1.91 1xmpD1 PRO 72 HD2 0.04 0.25 -0.38 -0.04 3.68 3.56 1xmpD1 PRO 72 HD3 0.02 -0.11 -0.19 -0.04 3.65 3.33 1xmpD1 GLY 73 H 0.03 0.15 -0.31 -0.55 8.43 7.76 1xmpD1 GLY 73 HA2 0.01 0.16 0.24 -0.51 4.01 3.90 1xmpD1 GLY 73 HA3 0.01 0.10 0.24 -0.51 4.01 3.84 1xmpD1 MET 74 H 0.04 0.47 -0.15 -0.55 8.47 8.28 1xmpD1 MET 74 HA 0.05 0.10 0.49 -0.75 4.52 4.41 1xmpD1 MET 74 HB2 0.10 -0.01 0.02 -0.04 2.15 2.21 1xmpD1 MET 74 HB3 0.23 -0.02 -0.04 -0.04 2.03 2.16 1xmpD1 MET 74 HG2 0.07 0.06 -0.00 -0.04 2.63 2.72 1xmpD1 MET 74 HG3 0.14 -0.08 -0.05 -0.04 2.56 2.53 1xmpD1 MET 74 HE3 0.26 -0.00 -0.01 -0.04 2.10 2.31 1xmpD1 VAL 75 H 0.03 0.46 -0.16 -0.55 8.24 8.02 1xmpD1 VAL 75 HA 0.00 0.03 0.47 -0.75 4.13 3.88 1xmpD1 VAL 75 HB 0.03 0.12 0.08 -0.04 2.12 2.31 1xmpD1 VAL 75 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 1xmpD1 VAL 75 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 1xmpD1 ALA 76 H 0.00 0.51 -0.15 -0.55 8.40 8.22 1xmpD1 ALA 76 HA -0.01 0.10 0.39 -0.75 4.34 4.06 1xmpD1 ALA 76 HB3 -0.00 0.01 0.07 -0.04 1.41 1.46 1xmpD1 ALA 77 H -0.03 0.32 -0.33 -0.55 8.40 7.81 1xmpD1 ALA 77 HA -0.04 0.07 0.50 -0.75 4.34 4.12 1xmpD1 ALA 77 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 1xmpD1 LYS 78 H -0.10 0.44 -0.57 -0.55 8.42 7.63 1xmpD1 LYS 78 HA -0.18 0.11 0.74 -0.75 4.32 4.24 1xmpD1 LYS 78 HB2 -0.21 0.09 0.07 -0.04 1.87 1.79 1xmpD1 LYS 78 HB3 -0.25 -0.10 0.08 -0.04 1.79 1.49 1xmpD1 LYS 78 HG2 -0.53 0.02 -0.25 -0.04 1.46 0.66 1xmpD1 LYS 78 HG3 -1.13 -0.11 -0.02 -0.04 1.46 0.15 1xmpD1 LYS 78 HD2 -0.35 0.10 -0.00 -0.04 1.69 1.39 1xmpD1 LYS 78 HD3 -0.88 -0.07 -0.05 -0.04 1.68 0.64 1xmpD1 LYS 78 HE2 -0.77 -0.11 0.02 -0.04 2.99 2.09 1xmpD1 LYS 78 HE3 -0.32 0.05 0.08 -0.04 2.99 2.76 1xmpD1 THR 79 H -0.06 0.45 -0.03 -0.55 8.28 8.08 1xmpD1 THR 79 HA -0.05 0.06 0.54 -0.75 4.39 4.18 1xmpD1 THR 79 HB -0.05 0.19 -0.10 -0.04 4.32 4.31 1xmpD1 THR 79 HG23 -0.02 0.08 -0.18 -0.04 1.22 1.07 1xmpD1 ASN 80 H -0.03 0.06 0.10 -0.55 8.53 8.11 1xmpD1 ASN 80 HA -0.02 0.37 0.98 -0.75 4.76 5.33 1xmpD1 ASN 80 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.84 1xmpD1 ASN 80 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.88 1xmpD1 ASN 80 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 1xmpD1 ASN 80 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.77 1xmpD1 LEU 81 H -0.02 -0.06 -0.09 -0.55 8.37 7.66 1xmpD1 LEU 81 HA -0.00 0.17 0.64 -0.75 4.35 4.40 1xmpD1 LEU 81 HB2 -0.01 -0.09 -0.15 -0.04 1.64 1.35 1xmpD1 LEU 81 HB3 0.01 0.07 -0.30 -0.04 1.64 1.38 1xmpD1 LEU 81 HG -0.01 0.20 -0.23 -0.04 1.64 1.56 1xmpD1 LEU 81 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 1xmpD1 LEU 81 HD23 -0.02 -0.00 -0.49 -0.04 0.89 0.34 1xmpD1 PRO 82 HA 0.01 0.06 0.60 -0.51 4.44 4.60 1xmpD1 PRO 82 HB2 0.03 -0.07 0.03 -0.04 2.28 2.23 1xmpD1 PRO 82 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 1xmpD1 PRO 82 HG2 0.04 0.02 0.13 -0.04 2.03 2.18 1xmpD1 PRO 82 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 1xmpD1 PRO 82 HD2 0.02 0.36 0.40 -0.04 3.68 4.42 1xmpD1 PRO 82 HD3 0.01 0.15 0.30 -0.04 3.65 4.07 1xmpD1 VAL 83 H 0.01 0.23 0.16 -0.55 8.24 8.10 1xmpD1 VAL 83 HA 0.03 0.23 0.96 -0.75 4.13 4.60 1xmpD1 VAL 83 HB 0.01 0.08 0.16 -0.04 2.12 2.32 1xmpD1 VAL 83 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1xmpD1 VAL 83 HG23 0.02 0.05 -0.23 -0.04 0.95 0.75 1xmpD1 ILE 84 H 0.03 0.75 0.34 -0.55 8.25 8.82 1xmpD1 ILE 84 HA 0.02 0.27 0.99 -0.75 4.18 4.70 1xmpD1 ILE 84 HB 0.02 -0.09 0.22 -0.04 1.89 2.00 1xmpD1 ILE 84 HG12 0.02 0.02 -0.07 -0.04 1.49 1.41 1xmpD1 ILE 84 HG13 0.02 -0.01 -0.20 -0.04 1.21 0.99 1xmpD1 ILE 84 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 1xmpD1 ILE 84 HD13 0.02 0.00 -0.11 -0.04 0.88 0.76 1xmpD1 GLY 85 H 0.02 0.60 0.11 -0.55 8.43 8.61 1xmpD1 GLY 85 HA2 0.02 0.26 0.83 -0.51 4.01 4.61 1xmpD1 GLY 85 HA3 0.02 -0.01 0.21 -0.51 4.01 3.72 1xmpD1 VAL 86 H 0.02 0.63 0.34 -0.55 8.24 8.68 1xmpD1 VAL 86 HA 0.01 0.24 0.80 -0.75 4.13 4.42 1xmpD1 VAL 86 HB 0.02 -0.13 0.06 -0.04 2.12 2.03 1xmpD1 VAL 86 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.62 1xmpD1 VAL 86 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 1xmpD1 PRO 87 HA 0.02 0.19 0.72 -0.51 4.44 4.86 1xmpD1 PRO 87 HB2 0.00 -0.12 0.07 -0.04 2.28 2.19 1xmpD1 PRO 87 HB3 0.01 -0.02 -0.23 -0.04 2.02 1.75 1xmpD1 PRO 87 HG2 0.00 0.06 -0.01 -0.04 2.03 2.04 1xmpD1 PRO 87 HG3 0.01 0.08 -0.03 -0.04 2.03 2.05 1xmpD1 PRO 87 HD2 -0.00 0.27 -0.04 -0.04 3.68 3.87 1xmpD1 PRO 87 HD3 0.01 0.31 0.16 -0.04 3.65 4.09 1xmpD1 VAL 88 H 0.02 0.59 0.22 -0.55 8.24 8.53 1xmpD1 VAL 88 HA 0.01 0.06 0.62 -0.75 4.13 4.06 1xmpD1 VAL 88 HB 0.02 -0.13 -0.29 -0.04 2.12 1.68 1xmpD1 VAL 88 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1xmpD1 VAL 88 HG23 0.03 0.03 -0.09 -0.04 0.95 0.88 1xmpD1 GLN 89 H -0.00 0.14 0.13 -0.55 8.47 8.19 1xmpD1 GLN 89 HA -0.00 0.00 0.32 -0.75 4.36 3.92 1xmpD1 GLN 89 HB2 -0.01 -0.00 0.07 -0.04 2.15 2.16 1xmpD1 GLN 89 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 1xmpD1 GLN 89 HG2 -0.00 0.08 -0.18 -0.04 2.40 2.26 1xmpD1 GLN 89 HG3 -0.01 0.16 -0.18 -0.04 2.39 2.33 1xmpD1 GLN 89 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 1xmpD1 GLN 89 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 1xmpD1 SER 90 H 0.01 -0.09 0.23 -0.55 8.46 8.05 1xmpD1 SER 90 HA 0.01 0.20 0.53 -0.75 4.49 4.47 1xmpD1 SER 90 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 1xmpD1 SER 90 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1xmpD1 LYS 91 H 0.01 0.12 0.15 -0.55 8.42 8.14 1xmpD1 LYS 91 HA 0.00 0.19 0.21 -0.75 4.32 3.97 1xmpD1 LYS 91 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1xmpD1 LYS 91 HB3 0.00 -0.09 0.18 -0.04 1.79 1.84 1xmpD1 LYS 91 HG2 0.00 0.04 -0.20 -0.04 1.46 1.27 1xmpD1 LYS 91 HG3 0.00 0.05 0.02 -0.04 1.46 1.49 1xmpD1 LYS 91 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1xmpD1 LYS 91 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1xmpD1 LYS 91 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1xmpD1 LYS 91 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1xmpD1 ALA 92 H 0.00 -0.01 0.07 -0.55 8.40 7.92 1xmpD1 ALA 92 HA 0.00 0.22 0.43 -0.75 4.34 4.23 1xmpD1 ALA 92 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1xmpD1 LEU 93 H 0.00 -0.12 -0.12 -0.55 8.37 7.59 1xmpD1 LEU 93 HA 0.00 0.36 0.52 -0.75 4.35 4.48 1xmpD1 LEU 93 HB2 0.01 -0.11 0.10 -0.04 1.64 1.59 1xmpD1 LEU 93 HB3 0.01 -0.19 0.16 -0.04 1.64 1.58 1xmpD1 LEU 93 HG 0.01 0.08 0.03 -0.04 1.64 1.72 1xmpD1 LEU 93 HD13 0.00 0.04 -0.13 -0.04 0.93 0.80 1xmpD1 LEU 93 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1xmpD1 ASN 94 H 0.00 0.25 -0.47 -0.55 8.53 7.77 1xmpD1 ASN 94 HA -0.00 0.27 0.31 -0.75 4.76 4.58 1xmpD1 ASN 94 HB2 -0.00 0.10 -0.31 -0.04 2.88 2.63 1xmpD1 ASN 94 HB3 -0.00 0.00 0.19 -0.04 2.79 2.93 1xmpD1 ASN 94 HD21 -0.00 0.06 -0.02 -0.04 7.03 7.03 1xmpD1 ASN 94 HD22 -0.00 -0.02 -0.13 -0.04 7.74 7.55 1xmpD1 GLY 95 H 0.00 -0.10 -0.15 -0.55 8.43 7.64 1xmpD1 GLY 95 HA2 0.01 -0.04 0.42 -0.51 4.01 3.89 1xmpD1 GLY 95 HA3 0.00 0.26 0.52 -0.51 4.01 4.28 1xmpD1 LEU 96 H 0.00 0.56 -0.24 -0.55 8.37 8.15 1xmpD1 LEU 96 HA 0.01 0.15 0.52 -0.75 4.35 4.28 1xmpD1 LEU 96 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 1xmpD1 LEU 96 HB3 0.01 -0.03 0.15 -0.04 1.64 1.72 1xmpD1 LEU 96 HG 0.01 -0.05 -0.23 -0.04 1.64 1.33 1xmpD1 LEU 96 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 1xmpD1 LEU 96 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1xmpD1 ASP 97 H 0.01 0.01 -0.04 -0.55 8.40 7.83 1xmpD1 ASP 97 HA 0.02 0.17 0.54 -0.75 4.63 4.61 1xmpD1 ASP 97 HB2 0.03 0.15 -0.15 -0.04 2.71 2.70 1xmpD1 ASP 97 HB3 0.02 0.09 0.06 -0.04 2.70 2.82 1xmpD1 SER 98 H 0.02 -0.17 -0.22 -0.55 8.46 7.54 1xmpD1 SER 98 HA 0.04 0.13 0.39 -0.75 4.49 4.29 1xmpD1 SER 98 HB2 0.01 0.18 0.15 -0.04 3.95 4.25 1xmpD1 SER 98 HB3 0.02 0.09 0.23 -0.04 3.93 4.23 1xmpD1 LEU 99 H 0.02 0.58 -0.11 -0.55 8.37 8.31 1xmpD1 LEU 99 HA 0.02 0.06 0.45 -0.75 4.35 4.12 1xmpD1 LEU 99 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 1xmpD1 LEU 99 HB3 0.01 0.06 0.24 -0.04 1.64 1.91 1xmpD1 LEU 99 HG 0.01 0.01 -0.24 -0.04 1.64 1.38 1xmpD1 LEU 99 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1xmpD1 LEU 99 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1xmpD1 LEU 100 H 0.02 0.48 -0.06 -0.55 8.37 8.27 1xmpD1 LEU 100 HA 0.02 0.05 0.41 -0.75 4.35 4.07 1xmpD1 LEU 100 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 1xmpD1 LEU 100 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 1xmpD1 LEU 100 HG 0.01 0.15 0.14 -0.04 1.64 1.89 1xmpD1 LEU 100 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1xmpD1 LEU 100 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1xmpD1 SER 101 H 0.04 0.48 -0.17 -0.55 8.46 8.26 1xmpD1 SER 101 HA 0.06 0.04 0.39 -0.75 4.49 4.22 1xmpD1 SER 101 HB2 0.08 0.10 0.14 -0.04 3.95 4.23 1xmpD1 SER 101 HB3 0.17 -0.01 -0.08 -0.04 3.93 3.97 1xmpD1 ILE 102 H 0.04 0.24 -0.42 -0.55 8.25 7.55 1xmpD1 ILE 102 HA 0.03 0.13 0.75 -0.75 4.18 4.33 1xmpD1 ILE 102 HB 0.02 0.07 0.13 -0.04 1.89 2.08 1xmpD1 ILE 102 HG12 0.04 -0.08 -0.11 -0.04 1.49 1.30 1xmpD1 ILE 102 HG13 0.05 0.06 -0.05 -0.04 1.21 1.22 1xmpD1 ILE 102 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 1xmpD1 ILE 102 HD13 0.03 -0.06 -0.22 -0.04 0.88 0.58 1xmpD1 VAL 103 H 0.02 0.65 0.20 -0.55 8.24 8.55 1xmpD1 VAL 103 HA 0.01 0.10 0.33 -0.75 4.13 3.81 1xmpD1 VAL 103 HB 0.01 -0.02 0.14 -0.04 2.12 2.21 1xmpD1 VAL 103 HG13 0.01 0.00 -0.05 -0.04 0.97 0.88 1xmpD1 VAL 103 HG23 0.01 -0.01 0.08 -0.04 0.95 0.99 1xmpD1 GLN 104 H 0.01 0.28 -0.26 -0.55 8.47 7.96 1xmpD1 GLN 104 HA 0.01 0.09 0.17 -0.75 4.36 3.87 1xmpD1 GLN 104 HB2 0.01 0.21 0.14 -0.04 2.15 2.46 1xmpD1 GLN 104 HB3 0.01 -0.05 0.16 -0.04 2.02 2.10 1xmpD1 GLN 104 HG2 0.01 -0.08 0.05 -0.04 2.40 2.34 1xmpD1 GLN 104 HG3 0.01 -0.08 0.05 -0.04 2.39 2.34 1xmpD1 GLN 104 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1xmpD1 GLN 104 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 1xmpD1 MET 105 H 0.00 0.30 -0.62 -0.55 8.47 7.61 1xmpD1 MET 105 HA -0.00 -0.01 0.25 -0.75 4.52 4.01 1xmpD1 MET 105 HB2 0.00 -0.11 0.09 -0.04 2.15 2.10 1xmpD1 MET 105 HB3 -0.00 0.26 0.04 -0.04 2.03 2.29 1xmpD1 MET 105 HG2 0.01 0.18 -0.02 -0.04 2.63 2.75 1xmpD1 MET 105 HG3 0.00 -0.04 -0.00 -0.04 2.56 2.48 1xmpD1 MET 105 HE3 -0.01 0.03 0.01 -0.04 2.10 2.08 1xmpD1 PRO 106 HA -0.00 0.05 0.42 -0.51 4.44 4.40 1xmpD1 PRO 106 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.31 1xmpD1 PRO 106 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1xmpD1 PRO 106 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.97 1xmpD1 PRO 106 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1xmpD1 PRO 106 HD2 -0.01 0.14 0.16 -0.04 3.68 3.93 1xmpD1 PRO 106 HD3 -0.01 0.09 0.17 -0.04 3.65 3.86 1xmpD1 GLY 107 H -0.00 0.06 0.14 -0.55 8.43 8.09 1xmpD1 GLY 107 HA2 -0.00 0.02 0.39 -0.51 4.01 3.90 1xmpD1 GLY 107 HA3 -0.00 0.00 0.33 -0.51 4.01 3.83 1xmpD1 GLY 108 H -0.00 0.11 0.11 -0.55 8.43 8.10 1xmpD1 GLY 108 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.84 1xmpD1 GLY 108 HA3 -0.01 0.17 0.77 -0.51 4.01 4.44 1xmpD1 VAL 109 H -0.00 0.45 -0.15 -0.55 8.24 7.99 1xmpD1 VAL 109 HA -0.01 0.28 0.88 -0.75 4.13 4.53 1xmpD1 VAL 109 HB -0.01 -0.03 0.06 -0.04 2.12 2.09 1xmpD1 VAL 109 HG13 -0.01 0.04 -0.25 -0.04 0.97 0.71 1xmpD1 VAL 109 HG23 -0.01 -0.00 -0.26 -0.04 0.95 0.64 1xmpD1 PRO 110 HA 0.00 0.05 0.47 -0.51 4.44 4.45 1xmpD1 PRO 110 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.14 1xmpD1 PRO 110 HB3 0.00 -0.03 0.04 -0.04 2.02 2.00 1xmpD1 PRO 110 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 1xmpD1 PRO 110 HG3 0.00 0.00 0.02 -0.04 2.03 2.02 1xmpD1 PRO 110 HD2 -0.00 0.29 0.07 -0.04 3.68 4.00 1xmpD1 PRO 110 HD3 -0.00 -0.04 -0.15 -0.04 3.65 3.42 1xmpD1 VAL 111 H 0.01 0.24 0.22 -0.55 8.24 8.15 1xmpD1 VAL 111 HA 0.01 0.23 0.51 -0.75 4.13 4.13 1xmpD1 VAL 111 HB 0.01 0.11 0.11 -0.04 2.12 2.30 1xmpD1 VAL 111 HG13 0.02 -0.05 -0.31 -0.04 0.97 0.58 1xmpD1 VAL 111 HG23 0.01 0.00 -0.23 -0.04 0.95 0.69 1xmpD1 ALA 112 H 0.01 0.67 0.24 -0.55 8.40 8.77 1xmpD1 ALA 112 HA 0.01 0.07 0.67 -0.75 4.34 4.34 1xmpD1 ALA 112 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1xmpD1 THR 113 H 0.01 0.22 0.24 -0.55 8.28 8.19 1xmpD1 THR 113 HA 0.01 0.18 0.72 -0.75 4.39 4.54 1xmpD1 THR 113 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1xmpD1 THR 113 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1xmpD1 VAL 114 H 0.00 0.49 0.31 -0.55 8.24 8.49 1xmpD1 VAL 114 HA -0.00 0.17 0.82 -0.75 4.13 4.37 1xmpD1 VAL 114 HB -0.01 -0.18 0.18 -0.04 2.12 2.07 1xmpD1 VAL 114 HG13 0.00 0.03 -0.26 -0.04 0.97 0.70 1xmpD1 VAL 114 HG23 -0.00 0.09 -0.08 -0.04 0.95 0.91 1xmpD1 ALA 115 H -0.02 0.09 0.12 -0.55 8.40 8.04 1xmpD1 ALA 115 HA -0.01 0.08 0.29 -0.75 4.34 3.94 1xmpD1 ALA 115 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.36 1xmpD1 ILE 116 H -0.02 0.11 0.19 -0.55 8.25 7.98 1xmpD1 ILE 116 HA -0.01 0.23 0.70 -0.75 4.18 4.34 1xmpD1 ILE 116 HB -0.02 -0.02 0.16 -0.04 1.89 1.97 1xmpD1 ILE 116 HG12 -0.00 -0.01 0.08 -0.04 1.49 1.51 1xmpD1 ILE 116 HG13 -0.01 0.01 0.14 -0.04 1.21 1.31 1xmpD1 ILE 116 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1xmpD1 ILE 116 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 1xmpD1 GLY 117 H -0.02 0.65 0.33 -0.55 8.43 8.84 1xmpD1 GLY 117 HA2 -0.04 -0.06 0.38 -0.51 4.01 3.78 1xmpD1 GLY 117 HA3 -0.06 0.07 0.40 -0.51 4.01 3.91 1xmpD1 LYS 118 H -0.15 0.19 0.21 -0.55 8.42 8.12 1xmpD1 LYS 118 HA -0.28 0.10 0.36 -0.75 4.32 3.74 1xmpD1 LYS 118 HB2 -0.36 0.02 0.17 -0.04 1.87 1.66 1xmpD1 LYS 118 HB3 -1.10 0.06 0.09 -0.04 1.79 0.80 1xmpD1 LYS 118 HG2 -0.32 0.11 0.15 -0.04 1.46 1.36 1xmpD1 LYS 118 HG3 -0.17 -0.14 0.14 -0.04 1.46 1.25 1xmpD1 LYS 118 HD2 -0.15 -0.00 0.07 -0.04 1.69 1.56 1xmpD1 LYS 118 HD3 -0.25 0.05 0.06 -0.04 1.68 1.50 1xmpD1 LYS 118 HE2 0.15 0.19 0.04 -0.04 2.99 3.33 1xmpD1 LYS 118 HE3 -0.01 -0.09 0.00 -0.04 2.99 2.85 1xmpD1 ALA 119 H -0.15 0.14 -0.10 -0.55 8.40 7.74 1xmpD1 ALA 119 HA -0.12 0.09 0.44 -0.75 4.34 4.00 1xmpD1 ALA 119 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 1xmpD1 GLY 120 H -0.06 0.22 -0.51 -0.55 8.43 7.53 1xmpD1 GLY 120 HA2 -0.03 -0.11 0.47 -0.51 4.01 3.83 1xmpD1 GLY 120 HA3 -0.03 0.52 0.19 -0.51 4.01 4.19 1xmpD1 SER 121 H -0.05 0.47 -0.18 -0.55 8.46 8.15 1xmpD1 SER 121 HA 0.01 0.01 0.29 -0.75 4.49 4.04 1xmpD1 SER 121 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 1xmpD1 SER 121 HB3 -0.00 0.10 0.17 -0.04 3.93 4.15 1xmpD1 THR 122 H -0.05 0.60 -0.09 -0.55 8.28 8.20 1xmpD1 THR 122 HA 0.03 0.05 0.27 -0.75 4.39 3.99 1xmpD1 THR 122 HB -0.04 0.14 0.14 -0.04 4.32 4.52 1xmpD1 THR 122 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.06 1xmpD1 ASN 123 H -0.02 0.47 -0.30 -0.55 8.53 8.13 1xmpD1 ASN 123 HA -0.01 -0.00 0.34 -0.75 4.76 4.33 1xmpD1 ASN 123 HB2 -0.02 0.09 0.21 -0.04 2.88 3.11 1xmpD1 ASN 123 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 1xmpD1 ASN 123 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1xmpD1 ASN 123 HD22 -0.02 -0.08 -0.02 -0.04 7.74 7.58 1xmpD1 ALA 124 H -0.01 0.52 -0.20 -0.55 8.40 8.17 1xmpD1 ALA 124 HA 0.00 0.04 0.49 -0.75 4.34 4.12 1xmpD1 ALA 124 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1xmpD1 GLY 125 H -0.01 0.44 -0.08 -0.55 8.43 8.24 1xmpD1 GLY 125 HA2 -0.02 0.01 0.41 -0.51 4.01 3.90 1xmpD1 GLY 125 HA3 -0.03 0.12 0.37 -0.51 4.01 3.97 1xmpD1 LEU 126 H -0.01 0.44 -0.13 -0.55 8.37 8.13 1xmpD1 LEU 126 HA -0.01 0.04 0.37 -0.75 4.35 4.00 1xmpD1 LEU 126 HB2 -0.01 0.02 0.13 -0.04 1.64 1.74 1xmpD1 LEU 126 HB3 -0.01 -0.01 -0.02 -0.04 1.64 1.55 1xmpD1 LEU 126 HG -0.01 0.08 -0.01 -0.04 1.64 1.67 1xmpD1 LEU 126 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1xmpD1 LEU 126 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.81 1xmpD1 LEU 127 H -0.00 0.72 -0.10 -0.55 8.37 8.45 1xmpD1 LEU 127 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 1xmpD1 LEU 127 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1xmpD1 LEU 127 HB3 0.01 0.07 0.16 -0.04 1.64 1.84 1xmpD1 LEU 127 HG 0.02 0.01 -0.21 -0.04 1.64 1.42 1xmpD1 LEU 127 HD13 0.01 -0.02 0.00 -0.04 0.93 0.89 1xmpD1 LEU 127 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1xmpD1 ALA 128 H 0.01 0.68 -0.16 -0.55 8.40 8.39 1xmpD1 ALA 128 HA 0.04 0.02 0.44 -0.75 4.34 4.08 1xmpD1 ALA 128 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 1xmpD1 ALA 129 H 0.02 0.53 -0.22 -0.55 8.40 8.17 1xmpD1 ALA 129 HA 0.04 -0.00 0.37 -0.75 4.34 4.00 1xmpD1 ALA 129 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1xmpD1 GLN 130 H 0.02 0.54 -0.14 -0.55 8.47 8.33 1xmpD1 GLN 130 HA 0.02 -0.02 0.40 -0.75 4.36 4.00 1xmpD1 GLN 130 HB2 0.02 0.10 0.13 -0.04 2.15 2.36 1xmpD1 GLN 130 HB3 0.02 -0.04 -0.04 -0.04 2.02 1.92 1xmpD1 GLN 130 HG2 -0.05 -0.05 -0.03 -0.04 2.40 2.23 1xmpD1 GLN 130 HG3 -0.02 0.16 -0.03 -0.04 2.39 2.46 1xmpD1 GLN 130 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.81 1xmpD1 GLN 130 HE22 -0.04 -0.01 -0.07 -0.04 7.69 7.53 1xmpD1 ILE 131 H 0.05 0.57 -0.16 -0.55 8.25 8.17 1xmpD1 ILE 131 HA 0.09 0.01 0.47 -0.75 4.18 3.99 1xmpD1 ILE 131 HB 0.07 0.14 0.19 -0.04 1.89 2.25 1xmpD1 ILE 131 HG12 0.06 -0.05 0.03 -0.04 1.49 1.48 1xmpD1 ILE 131 HG13 0.04 0.11 0.05 -0.04 1.21 1.37 1xmpD1 ILE 131 HG23 0.09 -0.00 -0.08 -0.04 0.93 0.89 1xmpD1 ILE 131 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 1xmpD1 LEU 132 H 0.10 0.55 -0.07 -0.55 8.37 8.41 1xmpD1 LEU 132 HA 0.24 0.06 0.48 -0.75 4.35 4.37 1xmpD1 LEU 132 HB2 0.10 0.08 0.18 -0.04 1.64 1.96 1xmpD1 LEU 132 HB3 0.14 -0.07 0.06 -0.04 1.64 1.74 1xmpD1 LEU 132 HG 0.08 0.12 0.04 -0.04 1.64 1.84 1xmpD1 LEU 132 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1xmpD1 LEU 132 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 1xmpD1 GLY 133 H 0.12 0.74 -0.11 -0.55 8.43 8.63 1xmpD1 GLY 133 HA2 0.18 0.03 0.39 -0.51 4.01 4.11 1xmpD1 GLY 133 HA3 0.14 0.04 0.27 -0.51 4.01 3.95 1xmpD1 SER 134 H 0.12 0.42 -0.54 -0.55 8.46 7.91 1xmpD1 SER 134 HA -0.03 0.00 0.49 -0.75 4.49 4.19 1xmpD1 SER 134 HB2 -0.21 -0.10 0.11 -0.04 3.95 3.70 1xmpD1 SER 134 HB3 0.00 0.07 0.13 -0.04 3.93 4.10 1xmpD1 PHE 135 H 0.12 0.35 -0.17 -0.55 8.34 8.08 1xmpD1 PHE 135 HA -0.14 0.14 0.85 -0.75 4.62 4.72 1xmpD1 PHE 135 HB2 -0.31 0.13 0.11 -0.04 3.15 3.04 1xmpD1 PHE 135 HB3 -0.44 -0.07 0.04 -0.04 3.06 2.55 1xmpD1 PHE 135 HD2 -0.07 0.05 0.03 -0.04 7.28 7.25 1xmpD1 PHE 135 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 1xmpD1 PHE 135 HZ -0.02 -0.03 -0.00 -0.04 7.32 7.22 1xmpD1 HIS 136 H 0.12 0.29 0.09 -0.55 8.41 8.36 1xmpD1 HIS 136 HA 0.08 0.12 0.93 -0.75 4.63 5.00 1xmpD1 HIS 136 HB2 0.09 0.02 0.07 -0.04 3.26 3.39 1xmpD1 HIS 136 HB3 0.06 -0.09 0.06 -0.04 3.20 3.19 1xmpD1 HIS 136 HD2 0.11 0.15 0.14 -0.04 6.97 7.32 1xmpD1 HIS 136 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 1xmpD1 ASP 137 H 0.09 0.25 0.14 -0.55 8.40 8.32 1xmpD1 ASP 137 HA 0.07 0.14 0.19 -0.75 4.63 4.27 1xmpD1 ASP 137 HB2 0.05 -0.01 0.10 -0.04 2.71 2.80 1xmpD1 ASP 137 HB3 0.04 -0.01 0.00 -0.04 2.70 2.69 1xmpD1 ASP 138 H 0.10 0.11 -0.17 -0.55 8.40 7.88 1xmpD1 ASP 138 HA 0.06 0.06 0.43 -0.75 4.63 4.42 1xmpD1 ASP 138 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 1xmpD1 ASP 138 HB3 0.04 0.08 0.01 -0.04 2.70 2.79 1xmpD1 ILE 139 H 0.11 0.19 -0.18 -0.55 8.25 7.82 1xmpD1 ILE 139 HA 0.05 0.11 0.42 -0.75 4.18 4.00 1xmpD1 ILE 139 HB 0.13 0.07 0.11 -0.04 1.89 2.16 1xmpD1 ILE 139 HG12 0.04 0.12 0.02 -0.04 1.49 1.63 1xmpD1 ILE 139 HG13 0.06 -0.11 0.02 -0.04 1.21 1.14 1xmpD1 ILE 139 HG23 0.05 0.01 -0.03 -0.04 0.93 0.91 1xmpD1 ILE 139 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1xmpD1 HIS 140 H 0.17 0.45 0.00 -0.55 8.41 8.49 1xmpD1 HIS 140 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 1xmpD1 HIS 140 HB2 0.01 0.42 0.15 -0.04 3.26 3.80 1xmpD1 HIS 140 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 1xmpD1 HIS 140 HD2 -0.00 -0.04 -0.19 -0.04 6.97 6.69 1xmpD1 HIS 140 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.62 1xmpD1 ASP 141 H 0.12 0.68 -0.15 -0.55 8.40 8.50 1xmpD1 ASP 141 HA 0.08 -0.03 0.38 -0.75 4.63 4.30 1xmpD1 ASP 141 HB2 0.05 0.16 0.18 -0.04 2.71 3.07 1xmpD1 ASP 141 HB3 0.04 -0.07 0.04 -0.04 2.70 2.67 1xmpD1 ALA 142 H 0.03 0.49 -0.19 -0.55 8.40 8.19 1xmpD1 ALA 142 HA 0.01 -0.02 0.46 -0.75 4.34 4.03 1xmpD1 ALA 142 HB3 0.02 0.04 0.14 -0.04 1.41 1.57 1xmpD1 LEU 143 H -0.04 0.62 -0.05 -0.55 8.37 8.35 1xmpD1 LEU 143 HA -0.04 -0.02 0.45 -0.75 4.35 3.98 1xmpD1 LEU 143 HB2 -0.22 0.19 0.17 -0.04 1.64 1.74 1xmpD1 LEU 143 HB3 -0.14 -0.08 -0.02 -0.04 1.64 1.37 1xmpD1 LEU 143 HG -0.04 0.11 -0.00 -0.04 1.64 1.66 1xmpD1 LEU 143 HD13 -0.09 -0.03 -0.28 -0.04 0.93 0.50 1xmpD1 LEU 143 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 1xmpD1 GLU 144 H -0.08 0.61 -0.12 -0.55 8.60 8.46 1xmpD1 GLU 144 HA -0.04 -0.01 0.41 -0.75 4.29 3.90 1xmpD1 GLU 144 HB2 0.02 0.14 0.16 -0.04 2.09 2.37 1xmpD1 GLU 144 HB3 0.02 -0.06 0.01 -0.04 1.99 1.91 1xmpD1 GLU 144 HG2 -0.13 0.08 0.02 -0.04 2.34 2.27 1xmpD1 GLU 144 HG3 0.12 -0.02 -0.02 -0.04 2.34 2.38 1xmpD1 LEU 145 H -0.00 0.62 -0.08 -0.55 8.37 8.36 1xmpD1 LEU 145 HA 0.00 -0.02 0.48 -0.75 4.35 4.06 1xmpD1 LEU 145 HB2 0.00 0.18 0.23 -0.04 1.64 2.01 1xmpD1 LEU 145 HB3 0.00 -0.04 -0.02 -0.04 1.64 1.54 1xmpD1 LEU 145 HG 0.01 0.04 0.06 -0.04 1.64 1.71 1xmpD1 LEU 145 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1xmpD1 LEU 145 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 1xmpD1 ARG 146 H -0.01 0.61 -0.13 -0.55 8.46 8.38 1xmpD1 ARG 146 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1xmpD1 ARG 146 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 1xmpD1 ARG 146 HB3 -0.02 0.10 0.17 -0.04 1.80 2.01 1xmpD1 ARG 146 HG2 -0.01 -0.06 -0.13 -0.04 1.67 1.43 1xmpD1 ARG 146 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 1xmpD1 ARG 146 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.19 1xmpD1 ARG 146 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1xmpD1 ARG 147 H -0.02 0.59 -0.13 -0.55 8.46 8.35 1xmpD1 ARG 147 HA -0.01 -0.01 0.43 -0.75 4.34 3.98 1xmpD1 ARG 147 HB2 -0.03 0.04 0.11 -0.04 1.90 1.98 1xmpD1 ARG 147 HB3 -0.02 0.12 0.15 -0.04 1.80 2.00 1xmpD1 ARG 147 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.43 1xmpD1 ARG 147 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1xmpD1 ARG 147 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.16 1xmpD1 ARG 147 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 1xmpD1 GLU 148 H -0.01 0.65 -0.09 -0.55 8.60 8.61 1xmpD1 GLU 148 HA -0.00 -0.02 0.51 -0.75 4.29 4.03 1xmpD1 GLU 148 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1xmpD1 GLU 148 HB3 -0.00 0.14 0.23 -0.04 1.99 2.32 1xmpD1 GLU 148 HG2 0.00 -0.01 -0.20 -0.04 2.34 2.08 1xmpD1 GLU 148 HG3 0.00 -0.06 0.03 -0.04 2.34 2.28 1xmpD1 ALA 149 H -0.00 0.57 -0.19 -0.55 8.40 8.23 1xmpD1 ALA 149 HA -0.00 -0.01 0.35 -0.75 4.34 3.93 1xmpD1 ALA 149 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1xmpD1 ILE 150 H -0.00 0.48 -0.11 -0.55 8.25 8.07 1xmpD1 ILE 150 HA -0.00 0.01 0.55 -0.75 4.18 3.98 1xmpD1 ILE 150 HB -0.01 0.14 0.18 -0.04 1.89 2.16 1xmpD1 ILE 150 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.42 1xmpD1 ILE 150 HG13 -0.00 0.07 0.09 -0.04 1.21 1.33 1xmpD1 ILE 150 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1xmpD1 ILE 150 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.76 1xmpD1 GLU 151 H -0.00 0.62 -0.10 -0.55 8.60 8.57 1xmpD1 GLU 151 HA -0.00 -0.02 0.39 -0.75 4.29 3.90 1xmpD1 GLU 151 HB2 -0.00 0.09 0.15 -0.04 2.09 2.28 1xmpD1 GLU 151 HB3 -0.00 0.12 0.15 -0.04 1.99 2.22 1xmpD1 GLU 151 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.31 1xmpD1 GLU 151 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.29 1xmpD1 LYS 152 H -0.00 0.52 -0.19 -0.55 8.42 8.19 1xmpD1 LYS 152 HA -0.00 -0.00 0.41 -0.75 4.32 3.97 1xmpD1 LYS 152 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 1xmpD1 LYS 152 HB3 -0.00 0.10 0.13 -0.04 1.79 1.98 1xmpD1 LYS 152 HG2 -0.00 -0.01 -0.17 -0.04 1.46 1.25 1xmpD1 LYS 152 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 1xmpD1 LYS 152 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1xmpD1 LYS 152 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1xmpD1 LYS 152 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1xmpD1 LYS 152 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xmpD1 ASP 153 H -0.00 0.54 -0.09 -0.55 8.40 8.30 1xmpD1 ASP 153 HA -0.00 -0.01 0.42 -0.75 4.63 4.28 1xmpD1 ASP 153 HB2 -0.00 0.05 0.17 -0.04 2.71 2.89 1xmpD1 ASP 153 HB3 -0.00 0.09 0.23 -0.04 2.70 2.98 1xmpD1 VAL 154 H -0.00 0.63 -0.09 -0.55 8.24 8.23 1xmpD1 VAL 154 HA -0.00 -0.00 0.29 -0.75 4.13 3.66 1xmpD1 VAL 154 HB -0.00 0.06 0.12 -0.04 2.12 2.25 1xmpD1 VAL 154 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 1xmpD1 VAL 154 HG23 -0.01 0.01 0.02 -0.04 0.95 0.94 1xmpD1 ARG 155 H -0.00 0.60 -0.06 -0.55 8.46 8.45 1xmpD1 ARG 155 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 1xmpD1 ARG 155 HB2 -0.00 -0.02 0.12 -0.04 1.90 1.95 1xmpD1 ARG 155 HB3 -0.00 0.03 0.13 -0.04 1.80 1.92 1xmpD1 ARG 155 HG2 -0.00 0.01 -0.24 -0.04 1.67 1.40 1xmpD1 ARG 155 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 1xmpD1 ARG 155 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1xmpD1 ARG 155 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1xmpD1 GLU 156 H -0.00 0.60 -0.20 -0.55 8.60 8.45 1xmpD1 GLU 156 HA -0.00 0.07 0.50 -0.75 4.29 4.11 1xmpD1 GLU 156 HB2 -0.00 0.17 0.10 -0.04 2.09 2.32 1xmpD1 GLU 156 HB3 -0.00 -0.09 0.06 -0.04 1.99 1.92 1xmpD1 GLU 156 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.20 1xmpD1 GLU 156 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31