============================================================================= 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. HIS 21 0.900 33.192 137.954 -0.500 -99.200 -91.000 HIS 25 0.900 33.391 143.281 -3.343 -99.200 -91.000 HIS 28 0.900 29.583 143.329 -8.159 -99.200 -91.000 TRP 29 1.040 33.857 146.595 -6.471 -99.200 -91.000 TRP6 29 1.020 35.474 146.169 -4.790 -99.200 -91.000 TYR 30 0.840 39.237 147.063 -10.959 -99.200 -91.000 PHE 36 1.000 28.397 146.247 -15.419 -99.200 -91.000 TRP 39 1.040 27.752 136.874 -17.492 -99.200 -91.000 TRP6 39 1.020 27.626 134.804 -16.369 -99.200 -91.000 HIS 40 0.900 28.050 145.078 -11.116 -99.200 -91.000 TYR 46 0.840 28.598 132.911 -9.847 -99.200 -91.000 TYR 53 0.840 29.908 127.289 -0.988 -99.200 -91.000 PHE 69 1.000 44.601 129.741 8.550 -99.200 -91.000 PHE 75 1.000 40.816 135.654 6.190 -99.200 -91.000 TYR 88 0.840 37.941 149.916 -14.087 -99.200 -91.000 PHE 103 1.000 32.726 129.869 -8.786 -99.200 -91.000 TYR 105 0.840 42.417 126.235 -4.757 -99.200 -91.000 PHE 110 1.000 34.440 123.956 -1.440 -99.200 -91.000 PHE 114 1.000 33.020 112.959 0.215 -99.200 -91.000 PHE 129 1.000 35.437 120.586 3.408 -99.200 -91.000 HIS 139 0.900 26.835 128.565 -8.959 -99.200 -91.000 TRP 141 1.040 25.652 123.244 -17.234 -99.200 -91.000 TRP6 141 1.020 23.605 123.401 -16.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1umnI1 PRO 20 HA -0.00 0.03 0.16 -0.51 4.44 4.12 1umnI1 SER 21 H -0.01 0.16 0.13 -0.55 8.46 8.20 1umnI1 SER 21 HA -0.01 0.15 0.50 -0.75 4.49 4.38 1umnI1 SER 21 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1umnI1 SER 21 HB3 -0.01 -0.02 0.14 -0.04 3.93 4.00 1umnI1 LEU 22 H -0.01 0.12 -0.09 -0.55 8.37 7.85 1umnI1 LEU 22 HA -0.01 0.21 0.90 -0.75 4.35 4.70 1umnI1 LEU 22 HB2 -0.01 0.05 0.09 -0.04 1.64 1.74 1umnI1 LEU 22 HB3 -0.01 -0.04 0.19 -0.04 1.64 1.75 1umnI1 LEU 22 HG -0.01 -0.09 0.07 -0.04 1.64 1.57 1umnI1 LEU 22 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1umnI1 LEU 22 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1umnI1 ALA 23 H -0.00 0.38 -0.45 -0.55 8.40 7.79 1umnI1 ALA 23 HA -0.00 0.08 0.33 -0.75 4.34 4.00 1umnI1 ALA 23 HB3 0.00 0.06 0.04 -0.04 1.41 1.46 1umnI1 ASP 24 H -0.00 0.19 -0.19 -0.55 8.40 7.85 1umnI1 ASP 24 HA 0.01 0.12 0.48 -0.75 4.63 4.48 1umnI1 ASP 24 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 1umnI1 ASP 24 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.58 1umnI1 SER 25 H 0.00 0.14 -0.21 -0.55 8.46 7.84 1umnI1 SER 25 HA 0.04 0.04 0.34 -0.75 4.49 4.15 1umnI1 SER 25 HB2 0.01 0.11 0.13 -0.04 3.95 4.16 1umnI1 SER 25 HB3 0.05 -0.00 -0.02 -0.04 3.93 3.92 1umnI1 LYS 26 H 0.01 0.55 -0.18 -0.55 8.42 8.24 1umnI1 LYS 26 HA 0.01 0.00 0.36 -0.75 4.32 3.95 1umnI1 LYS 26 HB2 -0.01 0.11 0.09 -0.04 1.87 2.02 1umnI1 LYS 26 HB3 -0.02 -0.05 -0.03 -0.04 1.79 1.65 1umnI1 LYS 26 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.36 1umnI1 LYS 26 HG3 -0.01 0.14 0.03 -0.04 1.46 1.58 1umnI1 LYS 26 HD2 -0.02 -0.07 -0.17 -0.04 1.69 1.39 1umnI1 LYS 26 HD3 -0.01 0.16 -0.28 -0.04 1.68 1.51 1umnI1 LYS 26 HE2 -0.01 -0.10 -0.23 -0.04 2.99 2.60 1umnI1 LYS 26 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1umnI1 ALA 27 H 0.01 0.40 -0.33 -0.55 8.40 7.94 1umnI1 ALA 27 HA -0.00 0.02 0.45 -0.75 4.34 4.05 1umnI1 ALA 27 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1umnI1 VAL 28 H 0.04 0.60 -0.03 -0.55 8.24 8.30 1umnI1 VAL 28 HA 0.07 0.05 0.54 -0.75 4.13 4.05 1umnI1 VAL 28 HB -0.03 0.02 0.06 -0.04 2.12 2.14 1umnI1 VAL 28 HG13 0.04 0.04 0.08 -0.04 0.97 1.08 1umnI1 VAL 28 HG23 -0.13 -0.02 -0.02 -0.04 0.95 0.73 1umnI1 LEU 29 H 0.13 0.57 -0.18 -0.55 8.37 8.35 1umnI1 LEU 29 HA 0.29 0.01 0.45 -0.75 4.35 4.34 1umnI1 LEU 29 HB2 0.05 0.14 0.17 -0.04 1.64 1.96 1umnI1 LEU 29 HB3 0.02 0.03 -0.01 -0.04 1.64 1.63 1umnI1 LEU 29 HG 0.20 0.05 0.02 -0.04 1.64 1.87 1umnI1 LEU 29 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 1umnI1 LEU 29 HD23 -0.21 0.00 0.05 -0.04 0.89 0.69 1umnI1 ASN 30 H 0.03 0.56 -0.14 -0.55 8.53 8.43 1umnI1 ASN 30 HA -0.02 -0.02 0.50 -0.75 4.76 4.47 1umnI1 ASN 30 HB2 -0.18 0.20 0.16 -0.04 2.88 3.02 1umnI1 ASN 30 HB3 -0.23 0.08 0.05 -0.04 2.79 2.65 1umnI1 ASN 30 HD21 -1.13 0.10 0.07 -0.04 7.03 6.02 1umnI1 ASN 30 HD22 -0.74 0.03 0.01 -0.04 7.74 7.00 1umnI1 GLN 31 H 0.14 0.53 -0.16 -0.55 8.47 8.44 1umnI1 GLN 31 HA 0.31 0.05 0.42 -0.75 4.36 4.38 1umnI1 GLN 31 HB2 0.15 0.08 0.16 -0.04 2.15 2.49 1umnI1 GLN 31 HB3 0.14 0.10 0.19 -0.04 2.02 2.42 1umnI1 GLN 31 HG2 0.11 -0.01 0.02 -0.04 2.40 2.48 1umnI1 GLN 31 HG3 0.17 -0.09 -0.15 -0.04 2.39 2.28 1umnI1 GLN 31 HE21 0.13 0.57 0.15 -0.04 6.97 7.78 1umnI1 GLN 31 HE22 0.20 -0.22 0.08 -0.04 7.69 7.71 1umnI1 ALA 32 H 0.22 0.55 -0.31 -0.55 8.40 8.31 1umnI1 ALA 32 HA 0.24 -0.04 0.41 -0.75 4.34 4.19 1umnI1 ALA 32 HB3 0.33 0.05 0.10 -0.04 1.41 1.85 1umnI1 VAL 33 H 0.16 0.49 -0.16 -0.55 8.24 8.18 1umnI1 VAL 33 HA 0.07 -0.01 0.38 -0.75 4.13 3.81 1umnI1 VAL 33 HB 0.22 0.13 0.23 -0.04 2.12 2.66 1umnI1 VAL 33 HG13 0.22 -0.00 -0.08 -0.04 0.97 1.06 1umnI1 VAL 33 HG23 0.06 0.05 0.03 -0.04 0.95 1.06 1umnI1 ALA 34 H 0.31 0.52 -0.22 -0.55 8.40 8.47 1umnI1 ALA 34 HA 0.13 -0.04 0.48 -0.75 4.34 4.15 1umnI1 ALA 34 HB3 0.19 0.08 0.10 -0.04 1.41 1.73 1umnI1 ASP 35 H 0.16 0.68 0.06 -0.55 8.40 8.76 1umnI1 ASP 35 HA 0.08 -0.02 0.47 -0.75 4.63 4.40 1umnI1 ASP 35 HB2 0.21 0.10 0.13 -0.04 2.71 3.11 1umnI1 ASP 35 HB3 0.28 -0.05 0.04 -0.04 2.70 2.93 1umnI1 LEU 36 H 0.10 0.81 -0.16 -0.55 8.37 8.58 1umnI1 LEU 36 HA 0.14 -0.00 0.51 -0.75 4.35 4.24 1umnI1 LEU 36 HB2 0.06 0.14 0.11 -0.04 1.64 1.91 1umnI1 LEU 36 HB3 0.11 -0.03 -0.01 -0.04 1.64 1.67 1umnI1 LEU 36 HG 0.25 0.05 0.03 -0.04 1.64 1.94 1umnI1 LEU 36 HD13 0.19 -0.02 -0.23 -0.04 0.93 0.83 1umnI1 LEU 36 HD23 0.39 -0.01 0.02 -0.04 0.89 1.25 1umnI1 SER 37 H -0.14 0.51 -0.20 -0.55 8.46 8.08 1umnI1 SER 37 HA -0.19 0.01 0.40 -0.75 4.49 3.96 1umnI1 SER 37 HB2 -0.64 0.15 0.19 -0.04 3.95 3.60 1umnI1 SER 37 HB3 -0.75 -0.11 0.01 -0.04 3.93 3.05 1umnI1 VAL 38 H -0.03 0.52 -0.12 -0.55 8.24 8.06 1umnI1 VAL 38 HA 0.04 0.03 0.50 -0.75 4.13 3.95 1umnI1 VAL 38 HB 0.01 0.03 0.09 -0.04 2.12 2.22 1umnI1 VAL 38 HG13 0.00 0.01 -0.21 -0.04 0.97 0.73 1umnI1 VAL 38 HG23 0.05 0.05 -0.08 -0.04 0.95 0.94 1umnI1 ALA 39 H 0.06 0.64 -0.14 -0.55 8.40 8.41 1umnI1 ALA 39 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 1umnI1 ALA 39 HB3 0.13 0.02 0.12 -0.04 1.41 1.64 1umnI1 HIS 40 H 0.13 0.57 -0.31 -0.55 8.41 8.26 1umnI1 HIS 40 HA -0.01 -0.01 0.43 -0.75 4.63 4.28 1umnI1 HIS 40 HB2 -0.03 0.15 0.12 -0.04 3.26 3.46 1umnI1 HIS 40 HB3 -0.03 0.13 0.09 -0.04 3.20 3.35 1umnI1 HIS 40 HD2 -0.06 0.03 0.07 -0.04 6.97 6.97 1umnI1 HIS 40 HE1 -0.16 -0.01 -0.04 -0.04 7.75 7.49 1umnI1 SER 41 H 0.10 0.38 -0.27 -0.55 8.46 8.13 1umnI1 SER 41 HA 0.11 0.00 0.42 -0.75 4.49 4.26 1umnI1 SER 41 HB2 0.11 0.05 0.14 -0.04 3.95 4.20 1umnI1 SER 41 HB3 0.07 0.16 0.17 -0.04 3.93 4.29 1umnI1 ILE 42 H 0.02 0.57 -0.14 -0.55 8.25 8.14 1umnI1 ILE 42 HA 0.01 0.01 0.41 -0.75 4.18 3.85 1umnI1 ILE 42 HB -0.01 0.10 0.15 -0.04 1.89 2.09 1umnI1 ILE 42 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.39 1umnI1 ILE 42 HG13 0.01 0.08 0.01 -0.04 1.21 1.27 1umnI1 ILE 42 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.73 1umnI1 ILE 42 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.68 1umnI1 LEU 43 H -0.05 0.64 -0.11 -0.55 8.37 8.30 1umnI1 LEU 43 HA -0.05 -0.02 0.42 -0.75 4.35 3.95 1umnI1 LEU 43 HB2 -0.21 0.14 0.17 -0.04 1.64 1.70 1umnI1 LEU 43 HB3 -0.14 -0.02 0.02 -0.04 1.64 1.45 1umnI1 LEU 43 HG 0.02 0.13 0.06 -0.04 1.64 1.81 1umnI1 LEU 43 HD13 0.10 -0.03 -0.18 -0.04 0.93 0.78 1umnI1 LEU 43 HD23 0.01 -0.02 0.02 -0.04 0.89 0.87 1umnI1 HIS 44 H -0.15 0.55 -0.27 -0.55 8.41 7.99 1umnI1 HIS 44 HA -0.56 -0.01 0.37 -0.75 4.63 3.68 1umnI1 HIS 44 HB2 -0.39 0.20 0.17 -0.04 3.26 3.21 1umnI1 HIS 44 HB3 -0.65 0.04 0.03 -0.04 3.20 2.58 1umnI1 HIS 44 HD2 -1.37 -0.06 0.10 -0.04 6.97 5.60 1umnI1 HIS 44 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.74 1umnI1 GLN 45 H -0.01 0.53 -0.14 -0.55 8.47 8.30 1umnI1 GLN 45 HA 0.46 -0.02 0.46 -0.75 4.36 4.49 1umnI1 GLN 45 HB2 0.12 0.03 0.13 -0.04 2.15 2.39 1umnI1 GLN 45 HB3 0.05 0.17 0.18 -0.04 2.02 2.38 1umnI1 GLN 45 HG2 0.02 -0.03 -0.18 -0.04 2.40 2.16 1umnI1 GLN 45 HG3 0.03 -0.10 0.07 -0.04 2.39 2.35 1umnI1 GLN 45 HE21 -0.08 0.71 0.05 -0.04 6.97 7.61 1umnI1 GLN 45 HE22 -0.04 -0.14 0.02 -0.04 7.69 7.48 1umnI1 VAL 46 H 0.04 0.57 -0.13 -0.55 8.24 8.17 1umnI1 VAL 46 HA 0.12 -0.01 0.35 -0.75 4.13 3.83 1umnI1 VAL 46 HB 0.02 0.13 0.16 -0.04 2.12 2.39 1umnI1 VAL 46 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 1umnI1 VAL 46 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 1umnI1 HIS 47 H 0.10 0.59 -0.14 -0.55 8.41 8.41 1umnI1 HIS 47 HA 0.05 -0.02 0.42 -0.75 4.63 4.32 1umnI1 HIS 47 HB2 -0.20 -0.03 0.08 -0.04 3.26 3.08 1umnI1 HIS 47 HB3 -0.24 0.16 0.21 -0.04 3.20 3.29 1umnI1 HIS 47 HD2 -0.16 0.01 -0.08 -0.04 6.97 6.70 1umnI1 HIS 47 HE1 -0.79 -0.07 -0.14 -0.04 7.75 6.70 1umnI1 TRP 48 H 0.32 0.50 -0.17 -0.55 7.97 8.08 1umnI1 TRP 48 HA 0.09 0.04 0.47 -0.75 4.62 4.47 1umnI1 TRP 48 HB2 0.13 0.05 0.18 -0.04 3.23 3.55 1umnI1 TRP 48 HB3 -0.17 -0.07 -0.04 -0.04 3.23 2.92 1umnI1 TRP 48 HD1 0.18 0.01 -0.04 -0.04 7.22 7.32 1umnI1 TRP 48 HE1 0.19 -0.03 -0.02 -0.04 10.20 10.30 1umnI1 TRP 48 HE3 0.11 -0.02 -0.07 -0.04 7.59 7.57 1umnI1 TRP 48 HZ2 -0.34 -0.02 -0.02 -0.04 7.44 7.02 1umnI1 TRP 48 HZ3 -0.06 -0.03 -0.05 -0.04 7.13 6.95 1umnI1 TRP 48 HH2 -0.27 -0.03 -0.03 -0.04 7.19 6.83 1umnI1 TYR 49 H 0.48 0.64 0.03 -0.55 8.29 8.89 1umnI1 TYR 49 HA 0.13 0.09 0.59 -0.75 4.56 4.62 1umnI1 TYR 49 HB2 0.01 0.14 0.03 -0.04 3.06 3.21 1umnI1 TYR 49 HB3 -0.15 -0.02 -0.14 -0.04 2.98 2.63 1umnI1 TYR 49 HD2 -0.57 0.09 -0.04 -0.04 7.15 6.59 1umnI1 TYR 49 HE2 -0.20 0.01 -0.07 -0.04 6.85 6.55 1umnI1 MET 50 H 0.32 0.26 -0.45 -0.55 8.47 8.05 1umnI1 MET 50 HA 0.23 -0.01 0.38 -0.75 4.52 4.37 1umnI1 MET 50 HB2 0.23 0.33 0.11 -0.04 2.15 2.78 1umnI1 MET 50 HB3 0.39 0.03 0.06 -0.04 2.03 2.47 1umnI1 MET 50 HG2 0.43 -0.09 -0.25 -0.04 2.63 2.67 1umnI1 MET 50 HG3 0.19 -0.05 -0.05 -0.04 2.56 2.62 1umnI1 MET 50 HE3 0.13 0.03 -0.21 -0.04 2.10 2.01 1umnI1 ARG 51 H 0.19 0.25 0.22 -0.55 8.46 8.57 1umnI1 ARG 51 HA 0.05 0.03 0.65 -0.75 4.34 4.32 1umnI1 ARG 51 HB2 0.13 0.25 0.13 -0.04 1.90 2.37 1umnI1 ARG 51 HB3 0.03 -0.12 0.04 -0.04 1.80 1.70 1umnI1 ARG 51 HG2 -0.08 -0.07 0.13 -0.04 1.67 1.60 1umnI1 ARG 51 HG3 0.16 0.21 -0.29 -0.04 1.67 1.71 1umnI1 ARG 51 HD2 0.08 0.09 0.01 -0.04 3.22 3.35 1umnI1 ARG 51 HD3 -0.06 -0.10 0.01 -0.04 3.22 3.03 1umnI1 GLY 52 H 0.04 0.13 0.15 -0.55 8.43 8.19 1umnI1 GLY 52 HA2 0.04 0.03 0.38 -0.51 4.01 3.96 1umnI1 GLY 52 HA3 0.08 0.18 0.96 -0.51 4.01 4.72 1umnI1 ARG 53 H 0.06 0.16 0.19 -0.55 8.46 8.32 1umnI1 ARG 53 HA 0.09 -0.01 0.51 -0.75 4.34 4.17 1umnI1 ARG 53 HB2 0.06 0.03 0.20 -0.04 1.90 2.14 1umnI1 ARG 53 HB3 0.07 0.05 0.07 -0.04 1.80 1.95 1umnI1 ARG 53 HG2 0.04 -0.02 0.14 -0.04 1.67 1.78 1umnI1 ARG 53 HG3 0.03 0.07 0.08 -0.04 1.67 1.81 1umnI1 ARG 53 HD2 0.04 -0.06 0.03 -0.04 3.22 3.19 1umnI1 ARG 53 HD3 0.02 0.06 0.05 -0.04 3.22 3.31 1umnI1 GLY 54 H 0.14 0.08 0.26 -0.55 8.43 8.37 1umnI1 GLY 54 HA2 0.17 0.02 0.37 -0.51 4.01 4.07 1umnI1 GLY 54 HA3 0.29 0.29 0.85 -0.51 4.01 4.93 1umnI1 PHE 55 H 0.28 0.46 0.08 -0.55 8.34 8.61 1umnI1 PHE 55 HA 0.16 0.07 0.31 -0.75 4.62 4.42 1umnI1 PHE 55 HB2 0.05 0.08 0.05 -0.04 3.15 3.29 1umnI1 PHE 55 HB3 0.03 -0.10 0.15 -0.04 3.06 3.10 1umnI1 PHE 55 HD2 0.01 -0.05 -0.25 -0.04 7.28 6.95 1umnI1 PHE 55 HE2 -0.17 0.11 -0.01 -0.04 7.38 7.26 1umnI1 PHE 55 HZ -0.78 0.03 0.01 -0.04 7.32 6.54 1umnI1 MET 56 H 0.24 0.03 -0.11 -0.55 8.47 8.08 1umnI1 MET 56 HA 0.03 0.12 0.36 -0.75 4.52 4.27 1umnI1 MET 56 HB2 0.16 -0.02 0.11 -0.04 2.15 2.36 1umnI1 MET 56 HB3 0.05 -0.03 0.03 -0.04 2.03 2.05 1umnI1 MET 56 HG2 0.05 0.00 0.02 -0.04 2.63 2.66 1umnI1 MET 56 HG3 0.01 0.03 -0.04 -0.04 2.56 2.51 1umnI1 MET 56 HE3 0.15 -0.01 0.02 -0.04 2.10 2.22 1umnI1 ILE 57 H -0.04 0.11 -0.35 -0.55 8.25 7.42 1umnI1 ILE 57 HA -0.22 0.19 0.86 -0.75 4.18 4.26 1umnI1 ILE 57 HB -0.21 -0.02 0.04 -0.04 1.89 1.65 1umnI1 ILE 57 HG12 -0.49 -0.01 0.05 -0.04 1.49 1.00 1umnI1 ILE 57 HG13 -0.47 0.00 -0.01 -0.04 1.21 0.70 1umnI1 ILE 57 HG23 -0.26 -0.03 0.10 -0.04 0.93 0.70 1umnI1 ILE 57 HD13 -1.64 0.01 -0.42 -0.04 0.88 -1.21 1umnI1 TRP 58 H 0.01 0.57 0.11 -0.55 7.97 8.11 1umnI1 TRP 58 HA -0.14 0.06 0.55 -0.75 4.62 4.34 1umnI1 TRP 58 HB2 -0.05 0.05 0.01 -0.04 3.23 3.21 1umnI1 TRP 58 HB3 -0.06 -0.02 -0.02 -0.04 3.23 3.10 1umnI1 TRP 58 HD1 -0.01 0.03 0.04 -0.04 7.22 7.24 1umnI1 TRP 58 HE1 -0.02 0.02 -0.00 -0.04 10.20 10.16 1umnI1 TRP 58 HE3 -0.11 -0.05 -0.01 -0.04 7.59 7.38 1umnI1 TRP 58 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.38 1umnI1 TRP 58 HZ3 0.04 -0.01 -0.05 -0.04 7.13 7.07 1umnI1 TRP 58 HH2 -0.02 0.02 -0.11 -0.04 7.19 7.04 1umnI1 HIS 59 H -0.16 0.69 0.02 -0.55 8.41 8.42 1umnI1 HIS 59 HA -0.14 0.06 0.49 -0.75 4.63 4.29 1umnI1 HIS 59 HB2 -1.41 -0.02 0.14 -0.04 3.26 1.93 1umnI1 HIS 59 HB3 -0.86 0.11 0.15 -0.04 3.20 2.56 1umnI1 HIS 59 HD2 -0.15 -0.02 -0.06 -0.04 6.97 6.70 1umnI1 HIS 59 HE1 -0.45 -0.01 -0.06 -0.04 7.75 7.19 1umnI1 PRO 60 HA -0.16 0.04 0.45 -0.51 4.44 4.26 1umnI1 PRO 60 HB2 -0.12 -0.00 -0.00 -0.04 2.28 2.11 1umnI1 PRO 60 HB3 -0.05 0.00 0.09 -0.04 2.02 2.02 1umnI1 PRO 60 HG2 -0.17 0.17 0.06 -0.04 2.03 2.05 1umnI1 PRO 60 HG3 -0.08 0.09 0.13 -0.04 2.03 2.13 1umnI1 PRO 60 HD2 -0.15 0.01 -0.34 -0.04 3.68 3.16 1umnI1 PRO 60 HD3 0.00 0.07 0.07 -0.04 3.65 3.75 1umnI1 LYS 61 H -0.21 0.32 -0.46 -0.55 8.42 7.52 1umnI1 LYS 61 HA -0.36 0.00 0.43 -0.75 4.32 3.63 1umnI1 LYS 61 HB2 -0.49 0.13 0.13 -0.04 1.87 1.59 1umnI1 LYS 61 HB3 -0.13 0.11 0.16 -0.04 1.79 1.89 1umnI1 LYS 61 HG2 -0.33 0.00 -0.03 -0.04 1.46 1.06 1umnI1 LYS 61 HG3 -1.00 -0.04 -0.16 -0.04 1.46 0.23 1umnI1 LYS 61 HD2 -0.42 -0.01 0.00 -0.04 1.69 1.22 1umnI1 LYS 61 HD3 -0.56 -0.09 0.11 -0.04 1.68 1.10 1umnI1 LYS 61 HE2 -0.38 0.04 0.02 -0.04 2.99 2.63 1umnI1 LYS 61 HE3 -0.48 0.02 -0.01 -0.04 2.99 2.48 1umnI1 MET 62 H -0.12 0.63 -0.16 -0.55 8.47 8.27 1umnI1 MET 62 HA -0.09 -0.03 0.42 -0.75 4.52 4.06 1umnI1 MET 62 HB2 0.01 0.23 0.18 -0.04 2.15 2.53 1umnI1 MET 62 HB3 -0.10 -0.02 0.03 -0.04 2.03 1.90 1umnI1 MET 62 HG2 0.09 0.26 0.06 -0.04 2.63 2.99 1umnI1 MET 62 HG3 0.08 -0.03 -0.11 -0.04 2.56 2.45 1umnI1 MET 62 HE3 0.19 -0.02 -0.07 -0.04 2.10 2.16 1umnI1 ASP 63 H -0.29 0.34 -0.36 -0.55 8.40 7.54 1umnI1 ASP 63 HA -0.47 0.01 0.43 -0.75 4.63 3.84 1umnI1 ASP 63 HB2 -0.49 0.02 0.11 -0.04 2.71 2.31 1umnI1 ASP 63 HB3 -0.24 0.21 0.16 -0.04 2.70 2.79 1umnI1 GLU 64 H -0.26 0.41 -0.18 -0.55 8.60 8.03 1umnI1 GLU 64 HA -0.11 0.01 0.47 -0.75 4.29 3.90 1umnI1 GLU 64 HB2 -0.32 0.21 0.23 -0.04 2.09 2.17 1umnI1 GLU 64 HB3 -0.09 -0.06 0.03 -0.04 1.99 1.82 1umnI1 GLU 64 HG2 -0.11 -0.04 0.04 -0.04 2.34 2.19 1umnI1 GLU 64 HG3 -0.17 0.12 0.05 -0.04 2.34 2.30 1umnI1 TYR 65 H -0.22 0.61 -0.05 -0.55 8.29 8.08 1umnI1 TYR 65 HA -0.07 -0.02 0.41 -0.75 4.56 4.14 1umnI1 TYR 65 HB2 -0.04 0.14 0.19 -0.04 3.06 3.31 1umnI1 TYR 65 HB3 0.19 -0.06 0.02 -0.04 2.98 3.09 1umnI1 TYR 65 HD2 -0.13 -0.04 -0.04 -0.04 7.15 6.90 1umnI1 TYR 65 HE2 -0.27 -0.02 -0.04 -0.04 6.85 6.48 1umnI1 MET 66 H -0.12 0.65 -0.18 -0.55 8.47 8.27 1umnI1 MET 66 HA -0.16 -0.02 0.43 -0.75 4.52 4.01 1umnI1 MET 66 HB2 -0.35 0.13 0.16 -0.04 2.15 2.06 1umnI1 MET 66 HB3 -0.43 -0.06 -0.00 -0.04 2.03 1.50 1umnI1 MET 66 HG2 -0.79 -0.03 0.07 -0.04 2.63 1.84 1umnI1 MET 66 HG3 -0.39 0.13 -0.01 -0.04 2.56 2.26 1umnI1 MET 66 HE3 -0.75 0.02 -0.24 -0.04 2.10 1.09 1umnI1 GLU 67 H -0.09 0.52 -0.25 -0.55 8.60 8.23 1umnI1 GLU 67 HA -0.03 -0.00 0.44 -0.75 4.29 3.94 1umnI1 GLU 67 HB2 -0.07 0.12 0.18 -0.04 2.09 2.28 1umnI1 GLU 67 HB3 -0.05 0.11 0.17 -0.04 1.99 2.17 1umnI1 GLU 67 HG2 -0.05 -0.01 0.00 -0.04 2.34 2.25 1umnI1 GLU 67 HG3 -0.05 -0.06 -0.05 -0.04 2.34 2.14 1umnI1 GLU 68 H -0.04 0.60 -0.07 -0.55 8.60 8.54 1umnI1 GLU 68 HA -0.22 -0.00 0.42 -0.75 4.29 3.74 1umnI1 GLU 68 HB2 -0.00 0.06 0.12 -0.04 2.09 2.22 1umnI1 GLU 68 HB3 -0.08 0.10 0.14 -0.04 1.99 2.10 1umnI1 GLU 68 HG2 -0.73 -0.04 -0.13 -0.04 2.34 1.40 1umnI1 GLU 68 HG3 -0.22 -0.03 0.04 -0.04 2.34 2.09 1umnI1 ILE 69 H -0.07 0.72 -0.07 -0.55 8.25 8.29 1umnI1 ILE 69 HA -0.04 -0.03 0.40 -0.75 4.18 3.76 1umnI1 ILE 69 HB 0.13 0.12 0.16 -0.04 1.89 2.26 1umnI1 ILE 69 HG12 0.08 0.29 0.04 -0.04 1.49 1.86 1umnI1 ILE 69 HG13 0.15 -0.04 -0.08 -0.04 1.21 1.20 1umnI1 ILE 69 HG23 0.17 -0.03 -0.10 -0.04 0.93 0.93 1umnI1 ILE 69 HD13 0.15 -0.03 -0.02 -0.04 0.88 0.94 1umnI1 ASP 70 H 0.02 0.65 -0.21 -0.55 8.40 8.31 1umnI1 ASP 70 HA -0.05 -0.03 0.41 -0.75 4.63 4.21 1umnI1 ASP 70 HB2 0.00 0.22 0.27 -0.04 2.71 3.16 1umnI1 ASP 70 HB3 -0.05 -0.04 -0.04 -0.04 2.70 2.53 1umnI1 GLY 71 H -0.15 0.55 -0.21 -0.55 8.43 8.08 1umnI1 GLY 71 HA2 -0.06 -0.02 0.46 -0.51 4.01 3.89 1umnI1 GLY 71 HA3 -0.13 0.08 0.33 -0.51 4.01 3.78 1umnI1 TYR 72 H -0.24 0.51 -0.11 -0.55 8.29 7.90 1umnI1 TYR 72 HA -0.10 0.00 0.48 -0.75 4.56 4.19 1umnI1 TYR 72 HB2 0.04 0.14 0.10 -0.04 3.06 3.30 1umnI1 TYR 72 HB3 -0.10 0.00 0.04 -0.04 2.98 2.88 1umnI1 TYR 72 HD2 0.03 -0.01 0.00 -0.04 7.15 7.13 1umnI1 TYR 72 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.75 1umnI1 LEU 73 H 0.06 0.54 -0.18 -0.55 8.37 8.24 1umnI1 LEU 73 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 1umnI1 LEU 73 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 1umnI1 LEU 73 HB3 -0.02 0.19 0.17 -0.04 1.64 1.94 1umnI1 LEU 73 HG -0.02 -0.00 -0.19 -0.04 1.64 1.38 1umnI1 LEU 73 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 1umnI1 LEU 73 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.69 1umnI1 ASP 74 H -0.01 0.52 -0.18 -0.55 8.40 8.18 1umnI1 ASP 74 HA -0.01 0.01 0.40 -0.75 4.63 4.27 1umnI1 ASP 74 HB2 -0.02 0.17 0.21 -0.04 2.71 3.02 1umnI1 ASP 74 HB3 -0.02 -0.06 -0.00 -0.04 2.70 2.58 1umnI1 GLU 75 H -0.01 0.52 -0.09 -0.55 8.60 8.48 1umnI1 GLU 75 HA -0.05 0.02 0.41 -0.75 4.29 3.92 1umnI1 GLU 75 HB2 -0.05 0.09 0.20 -0.04 2.09 2.29 1umnI1 GLU 75 HB3 -0.10 -0.07 -0.00 -0.04 1.99 1.78 1umnI1 GLU 75 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1umnI1 GLU 75 HG3 -0.01 0.23 0.11 -0.04 2.34 2.62 1umnI1 MET 76 H -0.07 0.73 -0.04 -0.55 8.47 8.54 1umnI1 MET 76 HA -0.17 -0.01 0.50 -0.75 4.52 4.09 1umnI1 MET 76 HB2 -0.05 0.11 0.11 -0.04 2.15 2.28 1umnI1 MET 76 HB3 -0.09 -0.02 0.05 -0.04 2.03 1.92 1umnI1 MET 76 HG2 -0.55 -0.07 -0.01 -0.04 2.63 1.96 1umnI1 MET 76 HG3 -0.26 0.05 0.06 -0.04 2.56 2.36 1umnI1 MET 76 HE3 -0.95 -0.01 -0.05 -0.04 2.10 1.05 1umnI1 SER 77 H -0.02 0.65 -0.07 -0.55 8.46 8.47 1umnI1 SER 77 HA -0.00 -0.00 0.45 -0.75 4.49 4.18 1umnI1 SER 77 HB2 0.02 -0.05 0.04 -0.04 3.95 3.93 1umnI1 SER 77 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 1umnI1 GLU 78 H -0.02 0.57 -0.13 -0.55 8.60 8.47 1umnI1 GLU 78 HA -0.01 0.02 0.45 -0.75 4.29 4.00 1umnI1 GLU 78 HB2 -0.03 0.16 0.17 -0.04 2.09 2.35 1umnI1 GLU 78 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.85 1umnI1 GLU 78 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1umnI1 GLU 78 HG3 -0.01 0.10 0.13 -0.04 2.34 2.52 1umnI1 ARG 79 H -0.05 0.52 -0.19 -0.55 8.46 8.19 1umnI1 ARG 79 HA -0.04 0.02 0.46 -0.75 4.34 4.03 1umnI1 ARG 79 HB2 -0.08 0.08 0.11 -0.04 1.90 1.97 1umnI1 ARG 79 HB3 -0.09 0.09 0.12 -0.04 1.80 1.89 1umnI1 ARG 79 HG2 -0.08 -0.06 -0.06 -0.04 1.67 1.42 1umnI1 ARG 79 HG3 -0.05 -0.01 -0.17 -0.04 1.67 1.40 1umnI1 ARG 79 HD2 -0.04 0.03 0.06 -0.04 3.22 3.23 1umnI1 ARG 79 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.10 1umnI1 LEU 80 H -0.04 0.51 -0.27 -0.55 8.37 8.03 1umnI1 LEU 80 HA -0.02 -0.02 0.35 -0.75 4.35 3.90 1umnI1 LEU 80 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 1umnI1 LEU 80 HB3 -0.02 0.20 0.16 -0.04 1.64 1.93 1umnI1 LEU 80 HG -0.04 -0.01 -0.43 -0.04 1.64 1.11 1umnI1 LEU 80 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 1umnI1 LEU 80 HD23 -0.09 -0.00 -0.17 -0.04 0.89 0.59 1umnI1 ILE 81 H -0.02 0.57 -0.14 -0.55 8.25 8.10 1umnI1 ILE 81 HA -0.02 0.16 0.38 -0.75 4.18 3.96 1umnI1 ILE 81 HB -0.01 0.09 0.16 -0.04 1.89 2.08 1umnI1 ILE 81 HG12 -0.00 0.01 0.03 -0.04 1.49 1.48 1umnI1 ILE 81 HG13 -0.01 0.14 0.08 -0.04 1.21 1.39 1umnI1 ILE 81 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1umnI1 ILE 81 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 1umnI1 THR 82 H -0.02 0.57 -0.17 -0.55 8.28 8.11 1umnI1 THR 82 HA -0.01 0.01 0.42 -0.75 4.39 4.05 1umnI1 THR 82 HB -0.02 0.06 0.19 -0.04 4.32 4.50 1umnI1 THR 82 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 1umnI1 LEU 83 H -0.02 0.39 -0.43 -0.55 8.37 7.76 1umnI1 LEU 83 HA -0.01 0.05 0.56 -0.75 4.35 4.19 1umnI1 LEU 83 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 1umnI1 LEU 83 HB3 -0.01 -0.10 0.11 -0.04 1.64 1.59 1umnI1 LEU 83 HG -0.02 0.13 0.01 -0.04 1.64 1.72 1umnI1 LEU 83 HD13 -0.01 -0.05 -0.06 -0.04 0.93 0.77 1umnI1 LEU 83 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1umnI1 GLY 84 H -0.01 0.48 -0.43 -0.55 8.43 7.92 1umnI1 GLY 84 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 1umnI1 GLY 84 HA3 -0.01 0.04 0.68 -0.51 4.01 4.21 1umnI1 GLY 85 H -0.02 0.51 0.08 -0.55 8.43 8.46 1umnI1 GLY 85 HA2 -0.03 0.12 0.61 -0.51 4.01 4.20 1umnI1 GLY 85 HA3 -0.04 -0.05 0.20 -0.51 4.01 3.61 1umnI1 ALA 86 H -0.07 0.15 -0.00 -0.55 8.40 7.93 1umnI1 ALA 86 HA -0.02 0.22 0.80 -0.75 4.34 4.58 1umnI1 ALA 86 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.35 1umnI1 PRO 87 HA -0.13 -0.03 0.50 -0.51 4.44 4.27 1umnI1 PRO 87 HB2 0.08 0.16 -0.00 -0.04 2.28 2.48 1umnI1 PRO 87 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1umnI1 PRO 87 HG2 0.04 0.02 -0.00 -0.04 2.03 2.04 1umnI1 PRO 87 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 1umnI1 PRO 87 HD2 -0.00 0.12 0.14 -0.04 3.68 3.89 1umnI1 PRO 87 HD3 -0.02 0.13 -0.07 -0.04 3.65 3.66 1umnI1 PHE 88 H -0.11 0.07 0.18 -0.55 8.34 7.93 1umnI1 PHE 88 HA 0.03 0.03 0.44 -0.75 4.62 4.37 1umnI1 PHE 88 HB2 0.33 0.00 0.03 -0.04 3.15 3.48 1umnI1 PHE 88 HB3 0.11 -0.11 -0.04 -0.04 3.06 2.97 1umnI1 PHE 88 HD2 0.11 0.00 0.03 -0.04 7.28 7.38 1umnI1 PHE 88 HE2 0.07 0.02 -0.11 -0.04 7.38 7.32 1umnI1 PHE 88 HZ 0.06 0.02 -0.03 -0.04 7.32 7.33 1umnI1 SER 89 H 0.01 0.03 0.12 -0.55 8.46 8.08 1umnI1 SER 89 HA 0.12 0.14 0.54 -0.75 4.49 4.54 1umnI1 SER 89 HB2 0.05 -0.04 0.17 -0.04 3.95 4.09 1umnI1 SER 89 HB3 0.10 0.15 -0.21 -0.04 3.93 3.93 1umnI1 THR 90 H -0.71 0.22 0.15 -0.55 8.28 7.39 1umnI1 THR 90 HA -0.22 0.25 0.73 -0.75 4.39 4.39 1umnI1 THR 90 HB -0.14 -0.01 0.13 -0.04 4.32 4.27 1umnI1 THR 90 HG23 -0.08 0.04 -0.14 -0.04 1.22 1.00 1umnI1 LEU 91 H -0.15 0.25 0.14 -0.55 8.37 8.06 1umnI1 LEU 91 HA -0.01 0.12 0.39 -0.75 4.35 4.09 1umnI1 LEU 91 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.69 1umnI1 LEU 91 HB3 0.07 0.07 0.04 -0.04 1.64 1.78 1umnI1 LEU 91 HG 0.03 -0.01 0.09 -0.04 1.64 1.71 1umnI1 LEU 91 HD13 0.08 0.02 0.01 -0.04 0.93 1.00 1umnI1 LEU 91 HD23 0.23 0.01 -0.05 -0.04 0.89 1.03 1umnI1 LYS 92 H -0.11 0.08 -0.15 -0.55 8.42 7.69 1umnI1 LYS 92 HA -0.04 0.13 0.44 -0.75 4.32 4.09 1umnI1 LYS 92 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 1umnI1 LYS 92 HB3 -0.08 -0.05 0.07 -0.04 1.79 1.69 1umnI1 LYS 92 HG2 -0.06 0.02 -0.20 -0.04 1.46 1.18 1umnI1 LYS 92 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 1umnI1 LYS 92 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.64 1umnI1 LYS 92 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1umnI1 LYS 92 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 1umnI1 LYS 92 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1umnI1 GLU 93 H -0.22 0.04 -0.22 -0.55 8.60 7.65 1umnI1 GLU 93 HA -0.23 0.11 0.38 -0.75 4.29 3.79 1umnI1 GLU 93 HB2 -0.30 -0.05 0.14 -0.04 2.09 1.84 1umnI1 GLU 93 HB3 -0.46 0.06 0.02 -0.04 1.99 1.57 1umnI1 GLU 93 HG2 -0.07 0.09 0.02 -0.04 2.34 2.34 1umnI1 GLU 93 HG3 -0.11 -0.07 0.04 -0.04 2.34 2.16 1umnI1 PHE 94 H -0.34 0.39 -0.16 -0.55 8.34 7.68 1umnI1 PHE 94 HA -0.08 -0.02 0.40 -0.75 4.62 4.17 1umnI1 PHE 94 HB2 0.00 0.09 0.16 -0.04 3.15 3.35 1umnI1 PHE 94 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 1umnI1 PHE 94 HD2 0.06 -0.04 -0.11 -0.04 7.28 7.15 1umnI1 PHE 94 HE2 0.10 0.11 -0.28 -0.04 7.38 7.27 1umnI1 PHE 94 HZ 0.06 0.06 -0.15 -0.04 7.32 7.26 1umnI1 SER 95 H 0.08 0.59 -0.06 -0.55 8.46 8.52 1umnI1 SER 95 HA 0.05 0.03 0.36 -0.75 4.49 4.17 1umnI1 SER 95 HB2 0.05 0.00 0.13 -0.04 3.95 4.09 1umnI1 SER 95 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 1umnI1 GLU 96 H -0.06 0.59 -0.06 -0.55 8.60 8.52 1umnI1 GLU 96 HA -0.03 0.08 0.47 -0.75 4.29 4.05 1umnI1 GLU 96 HB2 -0.10 0.00 0.11 -0.04 2.09 2.06 1umnI1 GLU 96 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.91 1umnI1 GLU 96 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.27 1umnI1 GLU 96 HG3 -0.04 0.07 0.10 -0.04 2.34 2.42 1umnI1 ASN 97 H -0.14 0.41 -0.19 -0.55 8.53 8.07 1umnI1 ASN 97 HA -0.05 0.13 0.75 -0.75 4.76 4.83 1umnI1 ASN 97 HB2 -0.41 0.09 0.13 -0.04 2.88 2.66 1umnI1 ASN 97 HB3 -0.06 -0.09 0.05 -0.04 2.79 2.65 1umnI1 ASN 97 HD21 -0.46 -0.11 0.01 -0.04 7.03 6.43 1umnI1 ASN 97 HD22 -0.68 0.53 0.19 -0.04 7.74 7.74 1umnI1 SER 98 H -0.00 0.45 -0.05 -0.55 8.46 8.31 1umnI1 SER 98 HA 0.07 -0.06 0.44 -0.75 4.49 4.19 1umnI1 SER 98 HB2 0.05 0.03 -0.11 -0.04 3.95 3.88 1umnI1 SER 98 HB3 0.01 0.18 0.09 -0.04 3.93 4.18 1umnI1 GLN 99 H 0.01 0.03 0.19 -0.55 8.47 8.15 1umnI1 GLN 99 HA -0.04 0.23 0.64 -0.75 4.36 4.43 1umnI1 GLN 99 HB2 -0.21 -0.06 0.05 -0.04 2.15 1.89 1umnI1 GLN 99 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 1umnI1 GLN 99 HG2 0.11 0.10 -0.01 -0.04 2.40 2.57 1umnI1 GLN 99 HG3 0.30 -0.05 0.05 -0.04 2.39 2.64 1umnI1 GLN 99 HE21 0.06 -0.03 0.00 -0.04 6.97 6.96 1umnI1 GLN 99 HE22 0.09 0.02 0.01 -0.04 7.69 7.77 1umnI1 LEU 100 H -0.17 -0.06 -0.15 -0.55 8.37 7.44 1umnI1 LEU 100 HA -0.27 0.11 0.62 -0.75 4.35 4.06 1umnI1 LEU 100 HB2 -0.10 -0.03 -0.03 -0.04 1.64 1.44 1umnI1 LEU 100 HB3 -0.13 0.06 -0.05 -0.04 1.64 1.49 1umnI1 LEU 100 HG -0.45 -0.12 0.02 -0.04 1.64 1.05 1umnI1 LEU 100 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 1umnI1 LEU 100 HD23 -0.41 0.02 -0.01 -0.04 0.89 0.45 1umnI1 LYS 101 H -0.10 0.15 0.15 -0.55 8.42 8.07 1umnI1 LYS 101 HA -0.04 0.21 0.87 -0.75 4.32 4.60 1umnI1 GLU 102 H -0.02 0.20 0.14 -0.55 8.60 8.37 1umnI1 GLU 102 HA -0.03 0.17 0.89 -0.75 4.29 4.57 1umnI1 GLU 102 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 1umnI1 GLU 102 HB3 0.00 0.05 -0.02 -0.04 1.99 1.97 1umnI1 GLU 102 HG2 -0.00 0.03 -0.17 -0.04 2.34 2.16 1umnI1 GLU 102 HG3 0.00 0.03 -0.18 -0.04 2.34 2.14 1umnI1 VAL 103 H -0.04 0.23 0.15 -0.55 8.24 8.03 1umnI1 VAL 103 HA -0.03 0.17 0.83 -0.75 4.13 4.34 1umnI1 VAL 103 HB -0.05 -0.02 0.08 -0.04 2.12 2.09 1umnI1 VAL 103 HG13 -0.04 0.00 -0.23 -0.04 0.97 0.67 1umnI1 VAL 103 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.77 1umnI1 LEU 104 H -0.05 0.09 0.10 -0.55 8.37 7.97 1umnI1 LEU 104 HA -0.08 0.01 0.39 -0.75 4.35 3.92 1umnI1 LEU 104 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.58 1umnI1 LEU 104 HB3 -0.09 0.10 0.05 -0.04 1.64 1.66 1umnI1 LEU 104 HG -0.03 0.02 0.04 -0.04 1.64 1.62 1umnI1 LEU 104 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1umnI1 LEU 104 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 1umnI1 GLY 105 H -0.25 0.05 0.17 -0.55 8.43 7.85 1umnI1 GLY 105 HA2 -0.66 0.08 0.42 -0.51 4.01 3.34 1umnI1 GLY 105 HA3 -1.60 0.02 0.32 -0.51 4.01 2.23 1umnI1 ASP 106 H -0.57 0.24 0.10 -0.55 8.40 7.62 1umnI1 ASP 106 HA -0.13 0.08 0.75 -0.75 4.63 4.57 1umnI1 ASP 106 HB2 -0.11 0.16 -0.20 -0.04 2.71 2.51 1umnI1 ASP 106 HB3 -0.11 0.02 0.06 -0.04 2.70 2.63 1umnI1 TYR 107 H 0.16 0.16 0.12 -0.55 8.29 8.18 1umnI1 TYR 107 HA 0.23 0.37 0.50 -0.75 4.56 4.91 1umnI1 TYR 107 HB2 0.09 -0.07 0.09 -0.04 3.06 3.13 1umnI1 TYR 107 HB3 0.07 0.03 0.07 -0.04 2.98 3.12 1umnI1 TYR 107 HD2 0.10 0.11 0.03 -0.04 7.15 7.35 1umnI1 TYR 107 HE2 -0.10 0.11 0.01 -0.04 6.85 6.82 1umnI1 ASN 108 H 0.12 -0.02 -0.35 -0.55 8.53 7.73 1umnI1 ASN 108 HA 0.09 0.20 0.58 -0.75 4.76 4.87 1umnI1 ASN 108 HB2 0.05 -0.02 -0.01 -0.04 2.88 2.87 1umnI1 ASN 108 HB3 0.04 -0.00 0.08 -0.04 2.79 2.87 1umnI1 ASN 108 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 1umnI1 ASN 108 HD22 0.06 0.01 -0.00 -0.04 7.74 7.76 1umnI1 VAL 109 H 0.06 0.30 -0.31 -0.55 8.24 7.74 1umnI1 VAL 109 HA 0.01 -0.03 0.44 -0.75 4.13 3.80 1umnI1 VAL 109 HB 0.03 0.10 0.04 -0.04 2.12 2.25 1umnI1 VAL 109 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.83 1umnI1 VAL 109 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 1umnI1 THR 110 H 0.01 0.03 0.20 -0.55 8.28 7.96 1umnI1 THR 110 HA 0.03 0.28 0.56 -0.75 4.39 4.51 1umnI1 THR 110 HB 0.01 -0.04 0.20 -0.04 4.32 4.44 1umnI1 THR 110 HG23 0.01 0.05 0.11 -0.04 1.22 1.34 1umnI1 ILE 111 H 0.03 0.22 0.24 -0.55 8.25 8.18 1umnI1 ILE 111 HA 0.00 0.12 0.37 -0.75 4.18 3.92 1umnI1 ILE 111 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1umnI1 ILE 111 HG12 0.08 0.25 0.09 -0.04 1.49 1.87 1umnI1 ILE 111 HG13 0.11 0.06 -0.33 -0.04 1.21 1.01 1umnI1 ILE 111 HG23 -0.08 0.03 -0.18 -0.04 0.93 0.65 1umnI1 ILE 111 HD13 0.17 -0.02 -0.25 -0.04 0.88 0.73 1umnI1 GLU 112 H -0.04 0.10 -0.09 -0.55 8.60 8.02 1umnI1 GLU 112 HA -0.15 0.12 0.42 -0.75 4.29 3.92 1umnI1 GLU 112 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 1umnI1 GLU 112 HB3 -0.06 0.09 0.03 -0.04 1.99 2.01 1umnI1 GLU 112 HG2 -0.08 0.09 0.02 -0.04 2.34 2.33 1umnI1 GLU 112 HG3 -0.05 -0.09 0.03 -0.04 2.34 2.20 1umnI1 GLU 113 H -0.04 0.08 -0.38 -0.55 8.60 7.71 1umnI1 GLU 113 HA -0.05 0.09 0.46 -0.75 4.29 4.03 1umnI1 GLU 113 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 1umnI1 GLU 113 HB3 -0.03 0.03 0.03 -0.04 1.99 1.99 1umnI1 GLU 113 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 1umnI1 GLU 113 HG3 -0.02 -0.08 0.04 -0.04 2.34 2.24 1umnI1 GLN 114 H -0.06 0.54 -0.20 -0.55 8.47 8.20 1umnI1 GLN 114 HA -0.06 0.03 0.40 -0.75 4.36 3.98 1umnI1 GLN 114 HB2 -0.06 0.11 0.15 -0.04 2.15 2.31 1umnI1 GLN 114 HB3 -0.03 -0.04 -0.02 -0.04 2.02 1.88 1umnI1 GLN 114 HG2 0.01 0.08 -0.16 -0.04 2.40 2.29 1umnI1 GLN 114 HG3 0.06 0.00 -0.11 -0.04 2.39 2.30 1umnI1 GLN 114 HE21 0.07 -0.06 -0.10 -0.04 6.97 6.84 1umnI1 GLN 114 HE22 0.11 0.13 -0.19 -0.04 7.69 7.71 1umnI1 LEU 115 H -0.20 0.58 -0.05 -0.55 8.37 8.14 1umnI1 LEU 115 HA -0.29 0.01 0.40 -0.75 4.35 3.71 1umnI1 LEU 115 HB2 -0.32 0.09 0.08 -0.04 1.64 1.45 1umnI1 LEU 115 HB3 -0.47 -0.01 0.01 -0.04 1.64 1.14 1umnI1 LEU 115 HG -0.49 0.21 0.04 -0.04 1.64 1.36 1umnI1 LEU 115 HD13 -1.21 -0.01 -0.06 -0.04 0.93 -0.38 1umnI1 LEU 115 HD23 -0.82 -0.02 -0.05 -0.04 0.89 -0.04 1umnI1 ALA 116 H -0.14 0.47 -0.29 -0.55 8.40 7.90 1umnI1 ALA 116 HA -0.10 0.03 0.38 -0.75 4.34 3.90 1umnI1 ALA 116 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 1umnI1 ARG 117 H -0.10 0.46 -0.34 -0.55 8.46 7.92 1umnI1 ARG 117 HA -0.08 0.01 0.48 -0.75 4.34 4.00 1umnI1 ARG 117 HB2 -0.07 0.06 0.14 -0.04 1.90 2.00 1umnI1 ARG 117 HB3 -0.09 0.14 0.16 -0.04 1.80 1.98 1umnI1 ARG 117 HG2 -0.06 -0.01 0.00 -0.04 1.67 1.57 1umnI1 ARG 117 HG3 -0.07 -0.04 -0.13 -0.04 1.67 1.39 1umnI1 ARG 117 HD2 -0.06 -0.04 0.23 -0.04 3.22 3.30 1umnI1 ARG 117 HD3 -0.05 0.02 0.04 -0.04 3.22 3.18 1umnI1 VAL 118 H -0.18 0.52 -0.09 -0.55 8.24 7.94 1umnI1 VAL 118 HA -0.29 -0.02 0.39 -0.75 4.13 3.45 1umnI1 VAL 118 HB -0.32 0.13 0.13 -0.04 2.12 2.02 1umnI1 VAL 118 HG13 -0.92 -0.02 -0.07 -0.04 0.97 -0.08 1umnI1 VAL 118 HG23 -0.14 0.05 0.02 -0.04 0.95 0.83 1umnI1 VAL 119 H -0.20 0.58 -0.25 -0.55 8.24 7.81 1umnI1 VAL 119 HA -0.13 -0.02 0.40 -0.75 4.13 3.62 1umnI1 VAL 119 HB -0.08 0.16 0.17 -0.04 2.12 2.33 1umnI1 VAL 119 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.79 1umnI1 VAL 119 HG23 -0.09 0.03 -0.03 -0.04 0.95 0.83 1umnI1 GLU 120 H -0.08 0.54 -0.16 -0.55 8.60 8.35 1umnI1 GLU 120 HA 0.01 0.01 0.43 -0.75 4.29 3.98 1umnI1 GLU 120 HB2 -0.05 0.16 0.23 -0.04 2.09 2.39 1umnI1 GLU 120 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.88 1umnI1 GLU 120 HG2 -0.02 0.05 0.06 -0.04 2.34 2.38 1umnI1 GLU 120 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1umnI1 VAL 121 H -0.07 0.55 -0.10 -0.55 8.24 8.07 1umnI1 VAL 121 HA 0.05 0.00 0.44 -0.75 4.13 3.87 1umnI1 VAL 121 HB -0.09 0.13 0.18 -0.04 2.12 2.30 1umnI1 VAL 121 HG13 0.15 -0.02 -0.07 -0.04 0.97 0.98 1umnI1 VAL 121 HG23 -0.04 0.03 0.04 -0.04 0.95 0.93 1umnI1 PHE 122 H 0.06 0.67 -0.12 -0.55 8.34 8.39 1umnI1 PHE 122 HA -0.03 -0.04 0.44 -0.75 4.62 4.23 1umnI1 PHE 122 HB2 -0.03 0.16 0.17 -0.04 3.15 3.41 1umnI1 PHE 122 HB3 -0.01 -0.04 -0.02 -0.04 3.06 2.95 1umnI1 PHE 122 HD2 -0.05 -0.05 -0.12 -0.04 7.28 7.01 1umnI1 PHE 122 HE2 -0.52 -0.02 -0.04 -0.04 7.38 6.75 1umnI1 PHE 122 HZ -0.68 -0.04 -0.01 -0.04 7.32 6.55 1umnI1 ARG 123 H 0.12 0.70 -0.08 -0.55 8.46 8.65 1umnI1 ARG 123 HA 0.04 -0.02 0.41 -0.75 4.34 4.02 1umnI1 ARG 123 HB2 0.05 0.12 0.17 -0.04 1.90 2.20 1umnI1 ARG 123 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 1umnI1 ARG 123 HG2 0.05 -0.07 0.03 -0.04 1.67 1.64 1umnI1 ARG 123 HG3 0.05 0.22 0.04 -0.04 1.67 1.94 1umnI1 ARG 123 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1umnI1 ARG 123 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1umnI1 TYR 124 H 0.16 0.53 -0.26 -0.55 8.29 8.16 1umnI1 TYR 124 HA -0.04 0.01 0.46 -0.75 4.56 4.23 1umnI1 TYR 124 HB2 -0.02 0.04 0.13 -0.04 3.06 3.16 1umnI1 TYR 124 HB3 -0.02 0.24 0.23 -0.04 2.98 3.39 1umnI1 TYR 124 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.07 1umnI1 TYR 124 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 1umnI1 LEU 125 H 0.06 0.63 0.02 -0.55 8.37 8.53 1umnI1 LEU 125 HA -0.51 -0.03 0.41 -0.75 4.35 3.47 1umnI1 LEU 125 HB2 -0.19 0.11 0.17 -0.04 1.64 1.69 1umnI1 LEU 125 HB3 -0.74 -0.06 0.01 -0.04 1.64 0.81 1umnI1 LEU 125 HG 0.15 0.18 0.05 -0.04 1.64 1.98 1umnI1 LEU 125 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 1umnI1 LEU 125 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.80 1umnI1 ALA 126 H -0.20 0.73 -0.23 -0.55 8.40 8.16 1umnI1 ALA 126 HA -0.17 -0.03 0.42 -0.75 4.34 3.80 1umnI1 ALA 126 HB3 -0.05 0.04 0.08 -0.04 1.41 1.43 1umnI1 ALA 127 H -0.22 0.54 -0.16 -0.55 8.40 8.01 1umnI1 ALA 127 HA -0.11 0.02 0.55 -0.75 4.34 4.04 1umnI1 ALA 127 HB3 -0.16 0.03 0.14 -0.04 1.41 1.38 1umnI1 LEU 128 H -0.48 0.67 -0.04 -0.55 8.37 7.96 1umnI1 LEU 128 HA -0.23 0.00 0.43 -0.75 4.35 3.80 1umnI1 LEU 128 HB2 -0.72 0.09 0.12 -0.04 1.64 1.08 1umnI1 LEU 128 HB3 -0.46 0.14 0.17 -0.04 1.64 1.44 1umnI1 LEU 128 HG -0.09 -0.01 -0.02 -0.04 1.64 1.48 1umnI1 LEU 128 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.96 1umnI1 LEU 128 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1umnI1 PHE 129 H -0.26 0.65 -0.17 -0.55 8.34 8.00 1umnI1 PHE 129 HA -0.08 -0.03 0.49 -0.75 4.62 4.25 1umnI1 PHE 129 HB2 -0.05 0.13 0.16 -0.04 3.15 3.35 1umnI1 PHE 129 HB3 0.07 0.03 0.09 -0.04 3.06 3.22 1umnI1 PHE 129 HD2 0.02 -0.06 -0.19 -0.04 7.28 7.01 1umnI1 PHE 129 HE2 -0.20 -0.02 -0.09 -0.04 7.38 7.03 1umnI1 PHE 129 HZ -0.13 -0.02 -0.03 -0.04 7.32 7.09 1umnI1 GLN 130 H -0.03 0.43 -0.30 -0.55 8.47 8.02 1umnI1 GLN 130 HA -0.01 0.01 0.47 -0.75 4.36 4.07 1umnI1 GLN 130 HB2 -0.06 0.06 0.16 -0.04 2.15 2.28 1umnI1 GLN 130 HB3 -0.07 0.18 0.20 -0.04 2.02 2.29 1umnI1 GLN 130 HG2 -0.06 0.00 0.01 -0.04 2.40 2.31 1umnI1 GLN 130 HG3 -0.03 -0.04 -0.16 -0.04 2.39 2.12 1umnI1 GLN 130 HE21 -0.23 0.00 0.02 -0.04 6.97 6.73 1umnI1 GLN 130 HE22 0.02 -0.06 0.06 -0.04 7.69 7.68 1umnI1 LYS 131 H -0.10 0.52 -0.17 -0.55 8.42 8.11 1umnI1 LYS 131 HA -0.06 0.02 0.49 -0.75 4.32 4.02 1umnI1 LYS 131 HB2 -0.13 0.17 0.20 -0.04 1.87 2.06 1umnI1 LYS 131 HB3 -0.09 -0.07 0.03 -0.04 1.79 1.62 1umnI1 LYS 131 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.35 1umnI1 LYS 131 HG3 -0.10 0.23 0.07 -0.04 1.46 1.61 1umnI1 LYS 131 HD2 -0.07 -0.00 0.01 -0.04 1.69 1.59 1umnI1 LYS 131 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.57 1umnI1 LYS 131 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1umnI1 LYS 131 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1umnI1 GLY 132 H -0.38 0.61 -0.07 -0.55 8.43 8.05 1umnI1 GLY 132 HA2 -0.56 -0.05 0.36 -0.51 4.01 3.25 1umnI1 GLY 132 HA3 -2.03 0.07 0.28 -0.51 4.01 1.83 1umnI1 PHE 133 H -0.11 0.59 -0.30 -0.55 8.34 7.96 1umnI1 PHE 133 HA 0.00 -0.02 0.43 -0.75 4.62 4.28 1umnI1 PHE 133 HB2 -0.01 0.06 0.09 -0.04 3.15 3.25 1umnI1 PHE 133 HB3 -0.06 0.17 0.19 -0.04 3.06 3.32 1umnI1 PHE 133 HD2 0.00 0.04 -0.12 -0.04 7.28 7.16 1umnI1 PHE 133 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1umnI1 PHE 133 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.23 1umnI1 ASP 134 H 0.13 0.60 -0.07 -0.55 8.40 8.51 1umnI1 ASP 134 HA 0.10 0.00 0.39 -0.75 4.63 4.36 1umnI1 ASP 134 HB2 0.00 0.08 0.22 -0.04 2.71 2.97 1umnI1 ASP 134 HB3 0.02 -0.05 0.02 -0.04 2.70 2.65 1umnI1 VAL 135 H -0.08 0.77 -0.06 -0.55 8.24 8.32 1umnI1 VAL 135 HA -0.04 0.04 0.44 -0.75 4.13 3.81 1umnI1 VAL 135 HB -0.09 0.09 0.07 -0.04 2.12 2.15 1umnI1 VAL 135 HG13 -0.02 -0.00 -0.35 -0.04 0.97 0.55 1umnI1 VAL 135 HG23 -0.04 0.03 0.00 -0.04 0.95 0.89 1umnI1 SER 136 H -0.09 0.71 -0.08 -0.55 8.46 8.45 1umnI1 SER 136 HA -0.03 -0.07 0.45 -0.75 4.49 4.08 1umnI1 SER 136 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 1umnI1 SER 136 HB3 0.07 0.00 0.06 -0.04 3.93 4.03 1umnI1 ASP 137 H -0.20 0.61 -0.27 -0.55 8.40 7.99 1umnI1 ASP 137 HA -0.18 -0.04 0.39 -0.75 4.63 4.04 1umnI1 ASP 137 HB2 -0.57 0.06 0.09 -0.04 2.71 2.25 1umnI1 ASP 137 HB3 -0.16 0.12 0.14 -0.04 2.70 2.76 1umnI1 GLU 138 H -0.07 0.51 -0.12 -0.55 8.60 8.38 1umnI1 GLU 138 HA -0.03 0.03 0.44 -0.75 4.29 3.97 1umnI1 GLU 138 HB2 -0.02 0.02 0.15 -0.04 2.09 2.19 1umnI1 GLU 138 HB3 -0.03 0.09 0.18 -0.04 1.99 2.18 1umnI1 GLU 138 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 1umnI1 GLU 138 HG3 -0.01 -0.03 0.10 -0.04 2.34 2.36 1umnI1 GLU 139 H -0.05 0.27 -0.35 -0.55 8.60 7.92 1umnI1 GLU 139 HA -0.02 0.19 0.78 -0.75 4.29 4.49 1umnI1 GLU 139 HB2 -0.02 -0.10 0.13 -0.04 2.09 2.06 1umnI1 GLU 139 HB3 -0.02 0.08 0.24 -0.04 1.99 2.26 1umnI1 GLU 139 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 1umnI1 GLU 139 HG3 -0.02 0.33 0.09 -0.04 2.34 2.69 1umnI1 GLY 140 H -0.05 0.37 -0.44 -0.55 8.43 7.77 1umnI1 GLY 140 HA2 -0.04 0.05 0.31 -0.51 4.01 3.81 1umnI1 GLY 140 HA3 -0.03 0.08 0.49 -0.51 4.01 4.04 1umnI1 ASP 141 H -0.05 0.44 -0.16 -0.55 8.40 8.09 1umnI1 ASP 141 HA -0.03 0.12 0.69 -0.75 4.63 4.65 1umnI1 ASP 141 HB2 -0.02 0.10 0.05 -0.04 2.71 2.80 1umnI1 ASP 141 HB3 -0.02 -0.01 0.24 -0.04 2.70 2.87 1umnI1 SER 142 H -0.04 0.45 0.06 -0.55 8.46 8.38 1umnI1 SER 142 HA -0.08 0.08 0.30 -0.75 4.49 4.03 1umnI1 SER 142 HB2 -0.04 0.01 0.01 -0.04 3.95 3.89 1umnI1 SER 142 HB3 -0.04 0.10 0.06 -0.04 3.93 4.00 1umnI1 VAL 143 H -0.03 0.14 -0.13 -0.55 8.24 7.66 1umnI1 VAL 143 HA -0.03 0.11 0.48 -0.75 4.13 3.93 1umnI1 VAL 143 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 1umnI1 VAL 143 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 1umnI1 VAL 143 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 1umnI1 THR 144 H -0.03 0.12 -0.15 -0.55 8.28 7.67 1umnI1 THR 144 HA -0.10 0.05 0.36 -0.75 4.39 3.96 1umnI1 THR 144 HB 0.02 0.12 0.09 -0.04 4.32 4.51 1umnI1 THR 144 HG23 0.17 0.00 -0.10 -0.04 1.22 1.25 1umnI1 ASN 145 H -0.04 0.39 -0.35 -0.55 8.53 7.99 1umnI1 ASN 145 HA -0.01 0.03 0.35 -0.75 4.76 4.38 1umnI1 ASN 145 HB2 -0.20 0.07 -0.11 -0.04 2.88 2.60 1umnI1 ASN 145 HB3 -0.13 0.12 0.09 -0.04 2.79 2.83 1umnI1 ASN 145 HD21 -0.51 -0.01 -0.08 -0.04 7.03 6.38 1umnI1 ASN 145 HD22 -0.12 0.03 -0.18 -0.04 7.74 7.44 1umnI1 ASP 146 H -0.03 0.53 -0.15 -0.55 8.40 8.21 1umnI1 ASP 146 HA 0.06 0.02 0.45 -0.75 4.63 4.41 1umnI1 ASP 146 HB2 -0.00 0.07 0.14 -0.04 2.71 2.88 1umnI1 ASP 146 HB3 -0.02 0.08 0.12 -0.04 2.70 2.84 1umnI1 ILE 147 H -0.08 0.47 -0.19 -0.55 8.25 7.90 1umnI1 ILE 147 HA -0.13 0.01 0.38 -0.75 4.18 3.68 1umnI1 ILE 147 HB -0.35 0.15 0.13 -0.04 1.89 1.77 1umnI1 ILE 147 HG12 -0.12 -0.04 0.01 -0.04 1.49 1.29 1umnI1 ILE 147 HG13 -0.11 0.23 0.05 -0.04 1.21 1.35 1umnI1 ILE 147 HG23 -0.38 -0.02 -0.16 -0.04 0.93 0.33 1umnI1 ILE 147 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 1umnI1 PHE 148 H -0.04 0.51 -0.17 -0.55 8.34 8.09 1umnI1 PHE 148 HA -0.43 0.00 0.49 -0.75 4.62 3.94 1umnI1 PHE 148 HB2 0.02 0.13 0.07 -0.04 3.15 3.33 1umnI1 PHE 148 HB3 0.04 0.10 0.05 -0.04 3.06 3.20 1umnI1 PHE 148 HD2 -0.16 0.04 -0.08 -0.04 7.28 7.05 1umnI1 PHE 148 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.32 1umnI1 PHE 148 HZ 0.02 -0.00 -0.26 -0.04 7.32 7.04 1umnI1 ASN 149 H 0.17 0.45 -0.19 -0.55 8.53 8.42 1umnI1 ASN 149 HA 0.09 0.01 0.39 -0.75 4.76 4.50 1umnI1 ASN 149 HB2 0.38 0.14 0.14 -0.04 2.88 3.50 1umnI1 ASN 149 HB3 0.11 0.06 0.12 -0.04 2.79 3.03 1umnI1 ASN 149 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1umnI1 ASN 149 HD22 0.09 0.01 -0.04 -0.04 7.74 7.75 1umnI1 VAL 150 H -0.02 0.64 -0.07 -0.55 8.24 8.23 1umnI1 VAL 150 HA -0.01 0.03 0.48 -0.75 4.13 3.88 1umnI1 VAL 150 HB -0.06 0.10 0.13 -0.04 2.12 2.25 1umnI1 VAL 150 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1umnI1 VAL 150 HG23 -0.01 0.03 0.04 -0.04 0.95 0.96 1umnI1 ALA 151 H -0.24 0.48 -0.16 -0.55 8.40 7.93 1umnI1 ALA 151 HA -0.25 0.00 0.44 -0.75 4.34 3.77 1umnI1 ALA 151 HB3 -1.19 0.02 0.12 -0.04 1.41 0.33 1umnI1 LYS 152 H -0.08 0.69 -0.08 -0.55 8.42 8.39 1umnI1 LYS 152 HA 0.25 -0.03 0.36 -0.75 4.32 4.14 1umnI1 LYS 152 HB2 0.19 0.02 0.09 -0.04 1.87 2.13 1umnI1 LYS 152 HB3 0.03 0.11 0.14 -0.04 1.79 2.02 1umnI1 LYS 152 HG2 0.00 -0.03 -0.20 -0.04 1.46 1.18 1umnI1 LYS 152 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 1umnI1 LYS 152 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 1umnI1 LYS 152 HD3 -0.08 0.01 -0.05 -0.04 1.68 1.53 1umnI1 LYS 152 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1umnI1 LYS 152 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.81 1umnI1 ALA 153 H -0.01 0.50 -0.28 -0.55 8.40 8.06 1umnI1 ALA 153 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1umnI1 ALA 153 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 1umnI1 SER 154 H 0.01 0.48 -0.12 -0.55 8.46 8.29 1umnI1 SER 154 HA -0.08 0.03 0.53 -0.75 4.49 4.22 1umnI1 SER 154 HB2 0.04 0.00 0.11 -0.04 3.95 4.05 1umnI1 SER 154 HB3 0.15 0.00 0.15 -0.04 3.93 4.18 1umnI1 ILE 155 H 0.02 0.62 -0.05 -0.55 8.25 8.29 1umnI1 ILE 155 HA -0.12 0.01 0.41 -0.75 4.18 3.73 1umnI1 ILE 155 HB -0.01 0.10 0.10 -0.04 1.89 2.05 1umnI1 ILE 155 HG12 0.12 0.19 0.05 -0.04 1.49 1.81 1umnI1 ILE 155 HG13 0.05 -0.04 -0.06 -0.04 1.21 1.12 1umnI1 ILE 155 HG23 -0.30 -0.01 -0.06 -0.04 0.93 0.52 1umnI1 ILE 155 HD13 -0.26 -0.02 -0.02 -0.04 0.88 0.53 1umnI1 GLU 156 H 0.01 0.63 -0.19 -0.55 8.60 8.50 1umnI1 GLU 156 HA 0.08 0.01 0.45 -0.75 4.29 4.07 1umnI1 GLU 156 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 1umnI1 GLU 156 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 1umnI1 GLU 156 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 1umnI1 GLU 156 HG3 0.01 0.15 0.07 -0.04 2.34 2.53 1umnI1 LYS 157 H 0.01 0.44 -0.21 -0.55 8.42 8.10 1umnI1 LYS 157 HA 0.34 0.00 0.46 -0.75 4.32 4.38 1umnI1 LYS 157 HB2 0.07 0.09 0.17 -0.04 1.87 2.16 1umnI1 LYS 157 HB3 -0.09 0.14 0.17 -0.04 1.79 1.96 1umnI1 LYS 157 HG2 0.28 -0.04 -0.06 -0.04 1.46 1.60 1umnI1 LYS 157 HG3 0.50 -0.03 0.07 -0.04 1.46 1.96 1umnI1 LYS 157 HD2 0.05 0.01 0.00 -0.04 1.69 1.71 1umnI1 LYS 157 HD3 0.22 -0.03 -0.00 -0.04 1.68 1.83 1umnI1 LYS 157 HE2 0.05 0.08 0.01 -0.04 2.99 3.09 1umnI1 LYS 157 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1umnI1 HIS 158 H -0.04 0.47 -0.24 -0.55 8.41 8.05 1umnI1 HIS 158 HA 0.12 -0.00 0.44 -0.75 4.63 4.44 1umnI1 HIS 158 HB2 -0.00 0.19 0.17 -0.04 3.26 3.58 1umnI1 HIS 158 HB3 0.16 -0.07 0.01 -0.04 3.20 3.25 1umnI1 HIS 158 HD2 -0.24 -0.05 -0.08 -0.04 6.97 6.56 1umnI1 HIS 158 HE1 0.18 -0.02 -0.03 -0.04 7.75 7.83 1umnI1 ILE 159 H 0.22 0.45 -0.18 -0.55 8.25 8.18 1umnI1 ILE 159 HA 0.18 -0.00 0.44 -0.75 4.18 4.04 1umnI1 ILE 159 HB 0.16 0.10 0.14 -0.04 1.89 2.25 1umnI1 ILE 159 HG12 0.20 -0.03 0.03 -0.04 1.49 1.65 1umnI1 ILE 159 HG13 0.25 0.18 0.04 -0.04 1.21 1.64 1umnI1 ILE 159 HG23 0.11 -0.02 -0.10 -0.04 0.93 0.88 1umnI1 ILE 159 HD13 0.10 -0.02 -0.21 -0.04 0.88 0.71 1umnI1 TRP 160 H 0.34 0.44 -0.24 -0.55 7.97 7.97 1umnI1 TRP 160 HA 0.06 0.00 0.40 -0.75 4.62 4.32 1umnI1 TRP 160 HB2 0.04 -0.06 0.12 -0.04 3.23 3.29 1umnI1 TRP 160 HB3 0.06 0.20 0.21 -0.04 3.23 3.66 1umnI1 TRP 160 HD1 0.05 -0.02 0.01 -0.04 7.22 7.22 1umnI1 TRP 160 HE1 0.05 -0.01 -0.05 -0.04 10.20 10.15 1umnI1 TRP 160 HE3 0.04 0.06 0.11 -0.04 7.59 7.77 1umnI1 TRP 160 HZ2 0.04 -0.01 -0.03 -0.04 7.44 7.40 1umnI1 TRP 160 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.11 1umnI1 TRP 160 HH2 0.03 -0.02 -0.01 -0.04 7.19 7.15 1umnI1 MET 161 H -0.13 0.42 -0.14 -0.55 8.47 8.07 1umnI1 MET 161 HA -0.78 0.04 0.45 -0.75 4.52 3.47 1umnI1 MET 161 HB2 -0.02 0.07 0.14 -0.04 2.15 2.31 1umnI1 MET 161 HB3 -0.16 -0.05 0.01 -0.04 2.03 1.79 1umnI1 MET 161 HG2 -1.48 -0.04 0.01 -0.04 2.63 1.08 1umnI1 MET 161 HG3 -0.66 0.21 0.08 -0.04 2.56 2.15 1umnI1 MET 161 HE3 -0.26 -0.01 -0.01 -0.04 2.10 1.78 1umnI1 LEU 162 H 0.08 0.66 -0.07 -0.55 8.37 8.49 1umnI1 LEU 162 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 1umnI1 LEU 162 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 1umnI1 LEU 162 HB3 -0.12 -0.03 -0.04 -0.04 1.64 1.42 1umnI1 LEU 162 HG 0.24 -0.01 0.03 -0.04 1.64 1.86 1umnI1 LEU 162 HD13 -0.10 -0.00 -0.15 -0.04 0.93 0.64 1umnI1 LEU 162 HD23 -0.22 -0.01 0.00 -0.04 0.89 0.61 1umnI1 GLN 163 H 0.05 0.67 -0.17 -0.55 8.47 8.47 1umnI1 GLN 163 HA 0.00 -0.03 0.33 -0.75 4.36 3.91 1umnI1 GLN 163 HB2 0.13 0.05 0.01 -0.04 2.15 2.29 1umnI1 GLN 163 HB3 0.08 0.09 -0.41 -0.04 2.02 1.74 1umnI1 GLN 163 HG2 0.05 -0.06 0.05 -0.04 2.40 2.39 1umnI1 GLN 163 HG3 0.08 0.07 -0.01 -0.04 2.39 2.49 1umnI1 GLN 163 HE21 0.02 -0.12 -0.06 -0.04 6.97 6.76 1umnI1 GLN 163 HE22 0.05 0.44 -0.09 -0.04 7.69 8.04 1umnI1 ALA 164 H 0.01 0.51 -0.24 -0.55 8.40 8.14 1umnI1 ALA 164 HA 0.09 0.10 0.41 -0.75 4.34 4.18 1umnI1 ALA 164 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1umnI1 GLU 165 H 0.03 0.57 -0.15 -0.55 8.60 8.51 1umnI1 GLU 165 HA 0.10 -0.02 0.42 -0.75 4.29 4.04 1umnI1 GLU 165 HB2 0.35 -0.02 0.13 -0.04 2.09 2.51 1umnI1 GLU 165 HB3 0.00 0.18 0.16 -0.04 1.99 2.29 1umnI1 GLU 165 HG2 -0.02 -0.06 -0.03 -0.04 2.34 2.18 1umnI1 GLU 165 HG3 0.05 0.00 -0.17 -0.04 2.34 2.18 1umnI1 LEU 166 H -0.02 0.40 -0.43 -0.55 8.37 7.78 1umnI1 LEU 166 HA -0.03 0.00 0.57 -0.75 4.35 4.13 1umnI1 LEU 166 HB2 -0.03 0.13 0.11 -0.04 1.64 1.80 1umnI1 LEU 166 HB3 -0.04 -0.08 0.14 -0.04 1.64 1.62 1umnI1 LEU 166 HG -0.16 0.11 -0.02 -0.04 1.64 1.53 1umnI1 LEU 166 HD13 -0.11 -0.04 -0.16 -0.04 0.93 0.58 1umnI1 LEU 166 HD23 -0.12 -0.03 0.02 -0.04 0.89 0.72 1umnI1 GLY 167 H 0.03 0.51 -0.67 -0.55 8.43 7.76 1umnI1 GLY 167 HA2 0.04 0.02 0.31 -0.51 4.01 3.88 1umnI1 GLY 167 HA3 0.03 -0.04 0.40 -0.51 4.01 3.88 1umnI1 GLN 168 H 0.04 0.76 -0.13 -0.55 8.47 8.59 1umnI1 GLN 168 HA 0.04 0.13 0.93 -0.75 4.36 4.71 1umnI1 GLN 168 HB2 0.03 0.02 -0.07 -0.04 2.15 2.09 1umnI1 GLN 168 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 1umnI1 GLN 168 HG2 0.02 -0.04 -0.08 -0.04 2.40 2.25 1umnI1 GLN 168 HG3 0.01 0.17 -0.29 -0.04 2.39 2.24 1umnI1 GLN 168 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1umnI1 GLN 168 HE22 -0.01 0.10 -0.02 -0.04 7.69 7.72 1umnI1 ALA 169 H 0.05 0.07 0.09 -0.55 8.40 8.06 1umnI1 ALA 169 HA 0.11 0.13 0.47 -0.75 4.34 4.29 1umnI1 ALA 169 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 1umnI1 PRO 170 HA 0.14 0.16 0.31 -0.51 4.44 4.54 1umnI1 PRO 170 HB2 0.07 -0.09 0.03 -0.04 2.28 2.25 1umnI1 PRO 170 HB3 0.17 0.04 -0.00 -0.04 2.02 2.18 1umnI1 PRO 170 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1umnI1 PRO 170 HG3 0.37 0.08 0.11 -0.04 2.03 2.54 1umnI1 PRO 170 HD2 0.05 0.04 0.19 -0.04 3.68 3.92 1umnI1 PRO 170 HD3 0.14 0.17 0.22 -0.04 3.65 4.13 1umnI1 LYS 171 H 0.04 0.05 -0.18 -0.55 8.42 7.78 1umnI1 LYS 171 HA 0.02 0.00 0.22 -0.75 4.32 3.81 1umnI1 LYS 171 HB2 0.03 0.20 -0.22 -0.04 1.87 1.84 1umnI1 LYS 171 HB3 0.02 -0.02 0.13 -0.04 1.79 1.88 1umnI1 LYS 171 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.37 1umnI1 LYS 171 HG3 0.04 -0.04 -0.35 -0.04 1.46 1.07 1umnI1 LYS 171 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1umnI1 LYS 171 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1umnI1 LYS 171 HE2 0.03 0.15 -0.09 -0.04 2.99 3.04 1umnI1 LYS 171 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 1umnI1 LEU 172 H 0.03 -0.02 -0.26 -0.55 8.37 7.56 1umnI1 LEU 172 HA 0.02 0.18 0.15 -0.75 4.35 3.95 1umnI1 LEU 172 HB2 0.00 -0.03 0.01 -0.04 1.64 1.59 1umnI1 LEU 172 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 1umnI1 LEU 172 HG 0.05 -0.07 -0.12 -0.04 1.64 1.45 1umnI1 LEU 172 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1umnI1 LEU 172 HD23 0.06 0.04 -0.06 -0.04 0.89 0.88