============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 28 0.840 34.329 -24.756 -24.020 -99.200 -91.000 PHE 34 1.000 41.411 -21.490 -17.317 -99.200 -91.000 TYR 50 0.840 33.612 -14.987 -5.430 -99.200 -91.000 PHE 55 1.000 46.187 -18.370 -10.667 -99.200 -91.000 PHE 61 1.000 52.900 -25.320 -6.800 -99.200 -91.000 PHE 64 1.000 52.240 -21.666 -10.768 -99.200 -91.000 PHE 74 1.000 40.455 -8.163 -4.616 -99.200 -91.000 TYR 80 0.840 31.230 -11.891 5.224 -99.200 -91.000 TYR 82 0.840 32.153 -3.830 -1.326 -99.200 -91.000 TYR 96 0.840 45.974 -12.715 -9.387 -99.200 -91.000 PHE 104 1.000 59.965 -6.015 -13.207 -99.200 -91.000 TYR 111 0.840 56.217 -13.735 -6.550 -99.200 -91.000 HIS 122 0.900 27.487 -13.898 -12.550 -99.200 -91.000 TYR 123 0.840 21.725 -21.615 -15.338 -99.200 -91.000 TYR 132 0.840 40.412 -9.207 -18.148 -99.200 -91.000 TYR 136 0.840 58.518 -10.082 -16.824 -99.200 -91.000 HIS 145 0.900 38.949 -14.431 -30.944 -99.200 -91.000 PHE 146 1.000 44.857 -17.510 -29.567 -99.200 -91.000 TYR 164 0.840 39.404 -19.195 -31.129 -99.200 -91.000 PHE 203 1.000 38.750 -24.795 -11.925 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mi011 SER 8 HA 0.01 0.06 0.25 -0.75 4.49 4.06 3mi011 SER 8 HB2 0.01 -0.07 0.04 -0.04 3.95 3.89 3mi011 SER 8 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 3mi011 PRO 9 HA 0.01 0.08 0.44 -0.51 4.44 4.45 3mi011 PRO 9 HB2 0.02 -0.02 0.10 -0.04 2.28 2.33 3mi011 PRO 9 HB3 0.02 0.09 0.10 -0.04 2.02 2.18 3mi011 PRO 9 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 3mi011 PRO 9 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 3mi011 PRO 9 HD2 0.01 0.10 0.20 -0.04 3.68 3.96 3mi011 PRO 9 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 3mi011 GLU 10 H 0.02 0.12 -0.23 -0.55 8.60 7.97 3mi011 GLU 10 HA 0.04 0.06 0.37 -0.75 4.29 4.01 3mi011 GLU 10 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 3mi011 GLU 10 HB3 0.03 0.02 0.07 -0.04 1.99 2.07 3mi011 GLU 10 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 3mi011 GLU 10 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 3mi011 GLN 11 H 0.02 0.96 -0.34 -0.55 8.47 8.56 3mi011 GLN 11 HA 0.02 0.04 0.62 -0.75 4.36 4.29 3mi011 GLN 11 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 3mi011 GLN 11 HB3 0.01 0.25 0.23 -0.04 2.02 2.47 3mi011 GLN 11 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 3mi011 GLN 11 HG3 0.01 -0.05 -0.22 -0.04 2.39 2.09 3mi011 GLN 11 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.93 3mi011 GLN 11 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 3mi011 ALA 12 H 0.01 0.37 0.07 -0.55 8.40 8.31 3mi011 ALA 12 HA -0.01 0.01 0.42 -0.75 4.34 4.00 3mi011 ALA 12 HB3 -0.01 0.04 0.12 -0.04 1.41 1.51 3mi011 MET 13 H 0.04 0.51 -0.20 -0.55 8.47 8.27 3mi011 MET 13 HA 0.07 0.09 0.44 -0.75 4.52 4.36 3mi011 MET 13 HB2 0.08 0.07 0.08 -0.04 2.15 2.34 3mi011 MET 13 HB3 0.17 -0.03 -0.03 -0.04 2.03 2.09 3mi011 MET 13 HG2 0.21 0.05 0.06 -0.04 2.63 2.90 3mi011 MET 13 HG3 0.08 0.02 0.03 -0.04 2.56 2.66 3mi011 MET 13 HE3 0.30 -0.00 0.01 -0.04 2.10 2.37 3mi011 ARG 14 H 0.06 0.38 -0.30 -0.55 8.46 8.05 3mi011 ARG 14 HA 0.11 0.00 0.55 -0.75 4.34 4.25 3mi011 ARG 14 HB2 0.05 0.07 0.19 -0.04 1.90 2.17 3mi011 ARG 14 HB3 0.04 0.10 0.22 -0.04 1.80 2.12 3mi011 ARG 14 HG2 0.03 -0.01 0.00 -0.04 1.67 1.65 3mi011 ARG 14 HG3 0.04 -0.04 -0.10 -0.04 1.67 1.53 3mi011 ARG 14 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 3mi011 ARG 14 HD3 0.07 -0.01 0.08 -0.04 3.22 3.32 3mi011 GLU 15 H 0.03 0.85 0.06 -0.55 8.60 9.00 3mi011 GLU 15 HA 0.01 -0.02 0.43 -0.75 4.29 3.96 3mi011 GLU 15 HB2 0.01 0.08 0.05 -0.04 2.09 2.19 3mi011 GLU 15 HB3 -0.01 0.16 0.26 -0.04 1.99 2.36 3mi011 GLU 15 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 3mi011 GLU 15 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3mi011 ARG 16 H -0.01 0.81 0.03 -0.55 8.46 8.74 3mi011 ARG 16 HA -0.06 0.01 0.45 -0.75 4.34 3.98 3mi011 ARG 16 HB2 -0.16 0.06 0.20 -0.04 1.90 1.96 3mi011 ARG 16 HB3 -0.42 -0.03 0.03 -0.04 1.80 1.34 3mi011 ARG 16 HG2 -0.20 0.01 0.09 -0.04 1.67 1.54 3mi011 ARG 16 HG3 -0.12 0.00 0.13 -0.04 1.67 1.64 3mi011 ARG 16 HD2 -0.22 -0.12 -0.11 -0.04 3.22 2.73 3mi011 ARG 16 HD3 -0.71 0.14 0.08 -0.04 3.22 2.68 3mi011 SER 17 H 0.22 0.63 -0.10 -0.55 8.46 8.67 3mi011 SER 17 HA 0.36 -0.04 0.41 -0.75 4.49 4.46 3mi011 SER 17 HB2 0.37 0.22 0.24 -0.04 3.95 4.74 3mi011 SER 17 HB3 0.17 0.06 0.20 -0.04 3.93 4.32 3mi011 GLU 18 H 0.05 0.66 -0.36 -0.55 8.60 8.40 3mi011 GLU 18 HA -0.00 -0.06 0.42 -0.75 4.29 3.90 3mi011 GLU 18 HB2 0.02 0.24 0.25 -0.04 2.09 2.56 3mi011 GLU 18 HB3 0.00 -0.08 0.00 -0.04 1.99 1.88 3mi011 GLU 18 HG2 0.04 0.08 0.07 -0.04 2.34 2.49 3mi011 GLU 18 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 3mi011 LEU 19 H -0.02 0.55 -0.03 -0.55 8.37 8.32 3mi011 LEU 19 HA -0.03 -0.03 0.44 -0.75 4.35 3.97 3mi011 LEU 19 HB2 -0.03 0.08 0.18 -0.04 1.64 1.83 3mi011 LEU 19 HB3 -0.04 0.13 0.20 -0.04 1.64 1.88 3mi011 LEU 19 HG -0.02 -0.06 0.08 -0.04 1.64 1.60 3mi011 LEU 19 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 3mi011 LEU 19 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 3mi011 ALA 20 H -0.15 0.68 -0.17 -0.55 8.40 8.22 3mi011 ALA 20 HA -0.13 -0.01 0.47 -0.75 4.34 3.92 3mi011 ALA 20 HB3 -0.65 0.02 0.07 -0.04 1.41 0.81 3mi011 ARG 21 H -0.34 0.79 0.12 -0.55 8.46 8.49 3mi011 ARG 21 HA -0.05 -0.06 0.39 -0.75 4.34 3.87 3mi011 ARG 21 HB2 0.00 0.05 0.16 -0.04 1.90 2.07 3mi011 ARG 21 HB3 -0.02 0.08 0.14 -0.04 1.80 1.95 3mi011 ARG 21 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.57 3mi011 ARG 21 HG3 0.09 -0.05 0.07 -0.04 1.67 1.73 3mi011 ARG 21 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 3mi011 ARG 21 HD3 0.07 -0.01 0.00 -0.04 3.22 3.24 3mi011 LYS 22 H -0.05 0.65 -0.24 -0.55 8.42 8.22 3mi011 LYS 22 HA -0.01 0.00 0.45 -0.75 4.32 4.01 3mi011 LYS 22 HB2 -0.02 0.16 0.16 -0.04 1.87 2.13 3mi011 LYS 22 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.66 3mi011 LYS 22 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 3mi011 LYS 22 HG3 -0.01 0.11 0.07 -0.04 1.46 1.58 3mi011 LYS 22 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 3mi011 LYS 22 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 3mi011 LYS 22 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.91 3mi011 LYS 22 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 3mi011 GLY 23 H -0.04 0.49 -0.07 -0.55 8.43 8.27 3mi011 GLY 23 HA2 0.00 0.00 0.41 -0.51 4.01 3.91 3mi011 GLY 23 HA3 -0.01 0.03 0.38 -0.51 4.01 3.90 3mi011 ILE 24 H -0.00 0.55 -0.18 -0.55 8.25 8.06 3mi011 ILE 24 HA 0.05 -0.01 0.38 -0.75 4.18 3.85 3mi011 ILE 24 HB 0.05 0.10 0.08 -0.04 1.89 2.08 3mi011 ILE 24 HG12 0.09 -0.05 -0.33 -0.04 1.49 1.15 3mi011 ILE 24 HG13 0.03 0.09 -0.06 -0.04 1.21 1.23 3mi011 ILE 24 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.80 3mi011 ILE 24 HD13 0.18 -0.01 -0.12 -0.04 0.88 0.89 3mi011 ALA 25 H 0.02 0.65 -0.03 -0.55 8.40 8.49 3mi011 ALA 25 HA 0.02 0.19 0.45 -0.75 4.34 4.25 3mi011 ALA 25 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 3mi011 ARG 26 H 0.02 0.47 -0.33 -0.55 8.46 8.07 3mi011 ARG 26 HA 0.01 0.04 0.51 -0.75 4.34 4.15 3mi011 ARG 26 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 3mi011 ARG 26 HB3 0.01 0.11 0.13 -0.04 1.80 2.01 3mi011 ARG 26 HG2 0.01 -0.04 0.05 -0.04 1.67 1.66 3mi011 ARG 26 HG3 0.01 -0.02 0.16 -0.04 1.67 1.78 3mi011 ARG 26 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 3mi011 ARG 26 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 3mi011 ALA 27 H 0.03 0.40 -0.44 -0.55 8.40 7.84 3mi011 ALA 27 HA 0.04 0.15 1.00 -0.75 4.34 4.78 3mi011 ALA 27 HB3 0.07 -0.02 0.18 -0.04 1.41 1.60 3mi011 LYS 28 H 0.05 0.02 0.22 -0.55 8.42 8.16 3mi011 LYS 28 HA 0.03 0.06 0.44 -0.75 4.32 4.09 3mi011 LYS 28 HB2 0.05 -0.07 0.15 -0.04 1.87 1.96 3mi011 LYS 28 HB3 0.03 0.13 0.27 -0.04 1.79 2.18 3mi011 LYS 28 HG2 0.05 -0.11 0.20 -0.04 1.46 1.56 3mi011 LYS 28 HG3 0.04 0.05 0.18 -0.04 1.46 1.69 3mi011 LYS 28 HD2 0.02 0.06 0.11 -0.04 1.69 1.84 3mi011 LYS 28 HD3 0.02 -0.00 0.07 -0.04 1.68 1.73 3mi011 LYS 28 HE2 0.02 -0.05 0.07 -0.04 2.99 2.99 3mi011 LYS 28 HE3 0.02 -0.02 0.06 -0.04 2.99 3.02 3mi011 SER 29 H 0.02 0.08 0.21 -0.55 8.46 8.22 3mi011 SER 29 HA 0.01 0.30 1.01 -0.75 4.49 5.05 3mi011 SER 29 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 3mi011 SER 29 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 3mi011 VAL 30 H -0.00 0.73 0.40 -0.55 8.24 8.81 3mi011 VAL 30 HA 0.02 0.16 1.05 -0.75 4.13 4.60 3mi011 VAL 30 HB -0.02 -0.11 -0.14 -0.04 2.12 1.81 3mi011 VAL 30 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 3mi011 VAL 30 HG23 -0.05 0.05 -0.30 -0.04 0.95 0.61 3mi011 VAL 31 H 0.04 0.89 0.41 -0.55 8.24 9.04 3mi011 VAL 31 HA 0.03 0.30 1.10 -0.75 4.13 4.80 3mi011 VAL 31 HB -0.02 -0.00 0.02 -0.04 2.12 2.07 3mi011 VAL 31 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 3mi011 VAL 31 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.84 3mi011 ALA 32 H 0.04 0.55 0.33 -0.55 8.40 8.77 3mi011 ALA 32 HA -0.13 0.41 1.00 -0.75 4.34 4.87 3mi011 ALA 32 HB3 -0.07 -0.04 -0.07 -0.04 1.41 1.19 3mi011 LEU 33 H -0.10 0.49 0.28 -0.55 8.37 8.50 3mi011 LEU 33 HA 0.02 0.19 0.90 -0.75 4.35 4.70 3mi011 LEU 33 HB2 0.11 0.15 0.07 -0.04 1.64 1.93 3mi011 LEU 33 HB3 0.05 -0.01 0.00 -0.04 1.64 1.65 3mi011 LEU 33 HG -0.01 -0.04 -0.17 -0.04 1.64 1.38 3mi011 LEU 33 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 3mi011 LEU 33 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 3mi011 ALA 34 H 0.05 0.63 0.28 -0.55 8.40 8.81 3mi011 ALA 34 HA 0.07 0.12 0.74 -0.75 4.34 4.52 3mi011 ALA 34 HB3 0.09 0.00 0.16 -0.04 1.41 1.63 3mi011 TYR 35 H 0.03 0.62 0.33 -0.55 8.29 8.72 3mi011 TYR 35 HA 0.07 0.07 0.63 -0.75 4.56 4.59 3mi011 TYR 35 HB2 0.03 0.12 0.04 -0.04 3.06 3.20 3mi011 TYR 35 HB3 0.05 0.11 -0.32 -0.04 2.98 2.77 3mi011 TYR 35 HD2 -0.01 0.14 -0.30 -0.04 7.15 6.94 3mi011 TYR 35 HE2 -0.01 0.07 -0.30 -0.04 6.85 6.56 3mi011 ALA 36 H 0.19 0.70 0.05 -0.55 8.40 8.79 3mi011 ALA 36 HA -0.07 0.06 0.42 -0.75 4.34 3.99 3mi011 ALA 36 HB3 0.04 0.03 -0.00 -0.04 1.41 1.44 3mi011 GLY 37 H -0.88 0.04 -0.21 -0.55 8.43 6.83 3mi011 GLY 37 HA2 -0.21 0.15 0.51 -0.51 4.01 3.96 3mi011 GLY 37 HA3 -0.28 -0.06 0.29 -0.51 4.01 3.45 3mi011 GLY 38 H -0.81 0.43 -0.38 -0.55 8.43 7.12 3mi011 GLY 38 HA2 -0.17 0.03 0.38 -0.51 4.01 3.74 3mi011 GLY 38 HA3 -0.17 0.31 1.04 -0.51 4.01 4.68 3mi011 VAL 39 H 0.04 0.44 0.25 -0.55 8.24 8.42 3mi011 VAL 39 HA 0.07 0.29 0.99 -0.75 4.13 4.72 3mi011 VAL 39 HB -0.05 -0.10 -0.03 -0.04 2.12 1.90 3mi011 VAL 39 HG13 -0.50 0.00 -0.29 -0.04 0.97 0.14 3mi011 VAL 39 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.62 3mi011 LEU 40 H -0.01 0.69 0.26 -0.55 8.37 8.76 3mi011 LEU 40 HA -0.02 0.18 1.08 -0.75 4.35 4.84 3mi011 LEU 40 HB2 -0.31 -0.08 -0.12 -0.04 1.64 1.08 3mi011 LEU 40 HB3 -0.08 0.06 0.03 -0.04 1.64 1.60 3mi011 LEU 40 HG -0.06 0.04 -0.44 -0.04 1.64 1.14 3mi011 LEU 40 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.75 3mi011 LEU 40 HD23 -0.17 0.00 -0.25 -0.04 0.89 0.43 3mi011 PHE 41 H 0.11 0.74 0.36 -0.55 8.34 9.00 3mi011 PHE 41 HA 0.03 0.26 1.06 -0.75 4.62 5.22 3mi011 PHE 41 HB2 0.05 -0.01 0.12 -0.04 3.15 3.27 3mi011 PHE 41 HB3 0.06 0.01 -0.07 -0.04 3.06 3.02 3mi011 PHE 41 HD2 0.07 0.05 -0.27 -0.04 7.28 7.10 3mi011 PHE 41 HE2 0.12 -0.02 -0.29 -0.04 7.38 7.15 3mi011 PHE 41 HZ 0.12 -0.05 -0.32 -0.04 7.32 7.03 3mi011 VAL 42 H 0.11 0.76 0.32 -0.55 8.24 8.88 3mi011 VAL 42 HA 0.07 0.30 0.98 -0.75 4.13 4.72 3mi011 VAL 42 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 3mi011 VAL 42 HG13 0.01 0.01 -0.15 -0.04 0.97 0.79 3mi011 VAL 42 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 3mi011 ALA 43 H 0.05 0.50 0.34 -0.55 8.40 8.74 3mi011 ALA 43 HA 0.03 0.25 1.02 -0.75 4.34 4.88 3mi011 ALA 43 HB3 0.03 -0.01 -0.06 -0.04 1.41 1.33 3mi011 GLU 44 H 0.02 0.52 0.25 -0.55 8.60 8.85 3mi011 GLU 44 HA 0.02 0.22 0.87 -0.75 4.29 4.64 3mi011 GLU 44 HB2 0.01 0.04 0.13 -0.04 2.09 2.22 3mi011 GLU 44 HB3 0.02 -0.09 0.31 -0.04 1.99 2.19 3mi011 GLU 44 HG2 0.02 -0.09 -0.13 -0.04 2.34 2.09 3mi011 GLU 44 HG3 0.01 0.19 0.04 -0.04 2.34 2.54 3mi011 ASN 45 H 0.03 0.29 0.00 -0.55 8.53 8.31 3mi011 ASN 45 HA 0.04 0.14 0.85 -0.75 4.76 5.04 3mi011 ASN 45 HB2 0.06 -0.05 -0.28 -0.04 2.88 2.56 3mi011 ASN 45 HB3 0.05 0.02 -0.15 -0.04 2.79 2.66 3mi011 ASN 45 HD21 0.05 0.26 -0.07 -0.04 7.03 7.23 3mi011 ASN 45 HD22 0.06 -0.09 -0.14 -0.04 7.74 7.53 3mi011 PRO 46 HA 0.01 0.28 0.67 -0.51 4.44 4.89 3mi011 PRO 46 HB2 -0.00 -0.03 0.03 -0.04 2.28 2.24 3mi011 PRO 46 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 3mi011 PRO 46 HG2 -0.00 -0.15 0.17 -0.04 2.03 2.01 3mi011 PRO 46 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 3mi011 PRO 46 HD2 0.03 0.11 0.25 -0.04 3.68 4.02 3mi011 PRO 46 HD3 0.02 0.18 0.03 -0.04 3.65 3.84 3mi011 SER 47 H -0.00 0.05 0.00 -0.55 8.46 7.97 3mi011 SER 47 HA -0.02 0.00 0.36 -0.75 4.49 4.08 3mi011 SER 47 HB2 -0.05 0.02 0.14 -0.04 3.95 4.02 3mi011 SER 47 HB3 -0.03 0.20 0.05 -0.04 3.93 4.12 3mi011 ARG 48 H -0.01 -0.03 0.22 -0.55 8.46 8.08 3mi011 ARG 48 HA 0.01 0.29 0.80 -0.75 4.34 4.70 3mi011 ARG 48 HB2 0.01 -0.01 0.07 -0.04 1.90 1.93 3mi011 ARG 48 HB3 0.00 0.09 0.07 -0.04 1.80 1.93 3mi011 ARG 48 HG2 -0.01 -0.01 0.12 -0.04 1.67 1.74 3mi011 ARG 48 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 3mi011 ARG 48 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 3mi011 ARG 48 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 3mi011 SER 49 H -0.02 -0.13 0.11 -0.55 8.46 7.87 3mi011 SER 49 HA 0.01 0.27 0.88 -0.75 4.49 4.91 3mi011 SER 49 HB2 -0.04 -0.05 0.07 -0.04 3.95 3.89 3mi011 SER 49 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 3mi011 LEU 50 H -0.08 -0.05 -0.00 -0.55 8.37 7.69 3mi011 LEU 50 HA -0.07 0.10 0.61 -0.75 4.35 4.25 3mi011 LEU 50 HB2 -0.25 -0.01 0.08 -0.04 1.64 1.42 3mi011 LEU 50 HB3 -0.97 0.04 -0.01 -0.04 1.64 0.66 3mi011 LEU 50 HG -0.20 -0.14 0.06 -0.04 1.64 1.32 3mi011 LEU 50 HD13 -0.39 0.01 0.02 -0.04 0.93 0.52 3mi011 LEU 50 HD23 -0.36 0.03 -0.12 -0.04 0.89 0.40 3mi011 GLN 51 H 0.30 0.16 0.12 -0.55 8.47 8.50 3mi011 GLN 51 HA 0.17 0.21 0.84 -0.75 4.36 4.83 3mi011 GLN 51 HB2 0.18 0.00 0.01 -0.04 2.15 2.30 3mi011 GLN 51 HB3 0.15 0.00 0.04 -0.04 2.02 2.17 3mi011 GLN 51 HG2 0.10 0.08 -0.46 -0.04 2.40 2.08 3mi011 GLN 51 HG3 0.11 0.13 -0.31 -0.04 2.39 2.28 3mi011 GLN 51 HE21 0.10 -0.06 -0.03 -0.04 6.97 6.94 3mi011 GLN 51 HE22 0.09 0.04 -0.10 -0.04 7.69 7.68 3mi011 LYS 52 H 0.15 0.14 0.10 -0.55 8.42 8.26 3mi011 LYS 52 HA 0.18 0.16 0.73 -0.75 4.32 4.64 3mi011 LYS 52 HB2 0.00 0.00 -0.07 -0.04 1.87 1.76 3mi011 LYS 52 HB3 -0.18 0.23 0.12 -0.04 1.79 1.93 3mi011 LYS 52 HG2 0.36 -0.03 -0.26 -0.04 1.46 1.49 3mi011 LYS 52 HG3 0.15 -0.01 -0.12 -0.04 1.46 1.44 3mi011 LYS 52 HD2 0.13 0.00 -0.08 -0.04 1.69 1.69 3mi011 LYS 52 HD3 0.05 0.00 -0.15 -0.04 1.68 1.54 3mi011 LYS 52 HE2 -0.12 0.37 0.11 -0.04 2.99 3.31 3mi011 LYS 52 HE3 0.21 -0.11 -0.03 -0.04 2.99 3.02 3mi011 ILE 53 H 0.12 0.07 0.02 -0.55 8.25 7.91 3mi011 ILE 53 HA -0.08 0.37 1.00 -0.75 4.18 4.71 3mi011 ILE 53 HB 0.12 -0.06 -0.05 -0.04 1.89 1.86 3mi011 ILE 53 HG12 -0.09 0.07 -0.14 -0.04 1.49 1.29 3mi011 ILE 53 HG13 0.01 -0.16 -0.44 -0.04 1.21 0.58 3mi011 ILE 53 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.67 3mi011 ILE 53 HD13 0.13 -0.01 -0.30 -0.04 0.88 0.66 3mi011 SER 54 H -0.05 0.74 0.26 -0.55 8.46 8.86 3mi011 SER 54 HA -0.34 0.07 0.67 -0.75 4.49 4.13 3mi011 SER 54 HB2 -0.03 0.04 -0.39 -0.04 3.95 3.52 3mi011 SER 54 HB3 -0.09 -0.04 -0.23 -0.04 3.93 3.53 3mi011 GLU 55 H -0.88 0.13 0.10 -0.55 8.60 7.40 3mi011 GLU 55 HA -0.58 0.07 0.63 -0.75 4.29 3.66 3mi011 GLU 55 HB2 -0.69 -0.02 0.05 -0.04 2.09 1.38 3mi011 GLU 55 HB3 -0.36 -0.00 0.08 -0.04 1.99 1.66 3mi011 GLU 55 HG2 -0.08 0.03 -0.42 -0.04 2.34 1.82 3mi011 GLU 55 HG3 -0.03 0.09 -0.00 -0.04 2.34 2.36 3mi011 LEU 56 H 0.00 0.58 0.35 -0.55 8.37 8.74 3mi011 LEU 56 HA -0.01 0.18 0.80 -0.75 4.35 4.57 3mi011 LEU 56 HB2 0.14 0.02 -0.14 -0.04 1.64 1.62 3mi011 LEU 56 HB3 0.14 -0.04 -0.19 -0.04 1.64 1.51 3mi011 LEU 56 HG 0.16 0.00 -0.39 -0.04 1.64 1.37 3mi011 LEU 56 HD13 0.33 -0.01 -0.19 -0.04 0.93 1.02 3mi011 LEU 56 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.68 3mi011 TYR 57 H 0.16 0.40 0.29 -0.55 8.29 8.60 3mi011 TYR 57 HA 0.03 0.21 0.58 -0.75 4.56 4.63 3mi011 TYR 57 HB2 0.06 0.03 -0.26 -0.04 3.06 2.85 3mi011 TYR 57 HB3 0.07 -0.08 -0.05 -0.04 2.98 2.88 3mi011 TYR 57 HD2 0.06 0.09 0.04 -0.04 7.15 7.30 3mi011 TYR 57 HE2 0.05 0.04 0.02 -0.04 6.85 6.92 3mi011 ASP 58 H -0.61 0.19 0.12 -0.55 8.40 7.55 3mi011 ASP 58 HA -0.07 -0.00 0.36 -0.75 4.63 4.16 3mi011 ASP 58 HB2 0.10 -0.04 0.13 -0.04 2.71 2.85 3mi011 ASP 58 HB3 0.03 0.28 0.04 -0.04 2.70 3.01 3mi011 ARG 59 H 0.13 0.06 -0.13 -0.55 8.46 7.97 3mi011 ARG 59 HA 0.06 0.20 0.96 -0.75 4.34 4.81 3mi011 ARG 59 HB2 -0.07 -0.06 0.06 -0.04 1.90 1.79 3mi011 ARG 59 HB3 -0.07 0.13 0.13 -0.04 1.80 1.95 3mi011 ARG 59 HG2 -0.16 -0.13 -0.07 -0.04 1.67 1.27 3mi011 ARG 59 HG3 -0.76 0.03 -0.12 -0.04 1.67 0.78 3mi011 ARG 59 HD2 0.01 0.11 -0.44 -0.04 3.22 2.85 3mi011 ARG 59 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 3mi011 VAL 60 H 0.16 0.30 -0.24 -0.55 8.24 7.91 3mi011 VAL 60 HA 0.18 0.47 1.33 -0.75 4.13 5.35 3mi011 VAL 60 HB 0.20 -0.16 0.01 -0.04 2.12 2.13 3mi011 VAL 60 HG13 0.18 0.04 -0.16 -0.04 0.97 0.98 3mi011 VAL 60 HG23 0.15 -0.03 -0.32 -0.04 0.95 0.71 3mi011 GLY 61 H 0.28 0.75 0.38 -0.55 8.43 9.29 3mi011 GLY 61 HA2 0.13 0.13 0.97 -0.51 4.01 4.73 3mi011 GLY 61 HA3 0.39 0.01 0.22 -0.51 4.01 4.13 3mi011 PHE 62 H -0.06 0.63 0.31 -0.55 8.34 8.67 3mi011 PHE 62 HA -0.04 0.32 1.02 -0.75 4.62 5.17 3mi011 PHE 62 HB2 0.01 -0.04 -0.22 -0.04 3.15 2.86 3mi011 PHE 62 HB3 -0.12 0.07 -0.09 -0.04 3.06 2.88 3mi011 PHE 62 HD2 -0.10 -0.06 -0.32 -0.04 7.28 6.75 3mi011 PHE 62 HE2 -0.32 -0.01 -0.28 -0.04 7.38 6.73 3mi011 PHE 62 HZ -0.06 0.04 -0.16 -0.04 7.32 7.10 3mi011 ALA 63 H -0.71 0.52 0.35 -0.55 8.40 8.01 3mi011 ALA 63 HA -0.37 0.36 0.87 -0.75 4.34 4.44 3mi011 ALA 63 HB3 -0.19 -0.01 -0.10 -0.04 1.41 1.06 3mi011 ALA 64 H -0.48 0.55 0.27 -0.55 8.40 8.19 3mi011 ALA 64 HA -0.45 0.27 0.95 -0.75 4.34 4.36 3mi011 ALA 64 HB3 -0.87 -0.03 -0.11 -0.04 1.41 0.36 3mi011 ALA 65 H -0.23 0.46 0.34 -0.55 8.40 8.42 3mi011 ALA 65 HA -0.10 0.17 0.75 -0.75 4.34 4.41 3mi011 ALA 65 HB3 -0.03 0.03 -0.13 -0.04 1.41 1.24 3mi011 GLY 66 H 0.19 0.25 0.19 -0.55 8.43 8.51 3mi011 GLY 66 HA2 0.12 0.09 0.30 -0.51 4.01 4.01 3mi011 GLY 66 HA3 0.18 0.28 1.14 -0.51 4.01 5.10 3mi011 LYS 67 H 0.09 0.57 0.26 -0.55 8.42 8.78 3mi011 LYS 67 HA 0.02 0.07 0.52 -0.75 4.32 4.18 3mi011 LYS 67 HB2 -0.03 0.13 0.22 -0.04 1.87 2.15 3mi011 LYS 67 HB3 -0.13 -0.16 0.14 -0.04 1.79 1.60 3mi011 LYS 67 HG2 -0.07 -0.13 0.02 -0.04 1.46 1.24 3mi011 LYS 67 HG3 -0.03 0.09 0.08 -0.04 1.46 1.56 3mi011 LYS 67 HD2 -0.06 0.07 0.06 -0.04 1.69 1.72 3mi011 LYS 67 HD3 -0.13 -0.06 0.01 -0.04 1.68 1.45 3mi011 LYS 67 HE2 -0.03 0.06 0.02 -0.04 2.99 3.00 3mi011 LYS 67 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 3mi011 PHE 68 H -0.01 0.22 0.21 -0.55 8.34 8.21 3mi011 PHE 68 HA -1.91 0.11 0.27 -0.75 4.62 2.34 3mi011 PHE 68 HB2 -0.22 0.11 0.11 -0.04 3.15 3.11 3mi011 PHE 68 HB3 -0.23 -0.06 0.14 -0.04 3.06 2.87 3mi011 PHE 68 HD2 -0.09 0.02 -0.15 -0.04 7.28 7.01 3mi011 PHE 68 HE2 0.02 0.10 -0.06 -0.04 7.38 7.41 3mi011 PHE 68 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 3mi011 ASN 69 H -0.05 0.14 -0.05 -0.55 8.53 8.03 3mi011 ASN 69 HA -0.26 0.07 0.32 -0.75 4.76 4.14 3mi011 ASN 69 HB2 -0.07 0.05 0.06 -0.04 2.88 2.88 3mi011 ASN 69 HB3 -0.00 0.01 0.10 -0.04 2.79 2.86 3mi011 ASN 69 HD21 -0.11 0.03 -0.08 -0.04 7.03 6.83 3mi011 ASN 69 HD22 -0.08 0.03 -0.09 -0.04 7.74 7.55 3mi011 GLU 70 H -0.34 0.14 -0.56 -0.55 8.60 7.30 3mi011 GLU 70 HA -0.39 0.12 0.52 -0.75 4.29 3.78 3mi011 GLU 70 HB2 -0.34 0.11 0.02 -0.04 2.09 1.84 3mi011 GLU 70 HB3 -1.39 -0.00 -0.01 -0.04 1.99 0.54 3mi011 GLU 70 HG2 -0.59 0.04 -0.09 -0.04 2.34 1.66 3mi011 GLU 70 HG3 -0.32 -0.09 -0.04 -0.04 2.34 1.85 3mi011 PHE 71 H -0.42 0.53 -0.02 -0.55 8.34 7.88 3mi011 PHE 71 HA 0.08 0.09 0.50 -0.75 4.62 4.53 3mi011 PHE 71 HB2 0.13 -0.02 -0.07 -0.04 3.15 3.15 3mi011 PHE 71 HB3 0.02 -0.00 -0.14 -0.04 3.06 2.90 3mi011 PHE 71 HD2 0.01 -0.04 -0.65 -0.04 7.28 6.56 3mi011 PHE 71 HE2 0.10 0.19 -0.21 -0.04 7.38 7.41 3mi011 PHE 71 HZ 0.28 -0.00 -0.18 -0.04 7.32 7.37 3mi011 ASP 72 H -0.65 0.70 -0.21 -0.55 8.40 7.69 3mi011 ASP 72 HA -0.11 0.08 0.45 -0.75 4.63 4.29 3mi011 ASP 72 HB2 -1.41 0.03 -0.01 -0.04 2.71 1.28 3mi011 ASP 72 HB3 -0.61 0.04 -0.01 -0.04 2.70 2.07 3mi011 ASN 73 H -0.15 0.33 -0.39 -0.55 8.53 7.78 3mi011 ASN 73 HA -0.01 0.01 0.37 -0.75 4.76 4.37 3mi011 ASN 73 HB2 -0.00 0.23 0.26 -0.04 2.88 3.34 3mi011 ASN 73 HB3 0.20 0.02 0.01 -0.04 2.79 2.98 3mi011 ASN 73 HD21 0.02 -0.05 0.00 -0.04 7.03 6.96 3mi011 ASN 73 HD22 -0.03 0.21 0.07 -0.04 7.74 7.94 3mi011 LEU 74 H 0.16 0.41 -0.23 -0.55 8.37 8.16 3mi011 LEU 74 HA 0.21 0.02 0.34 -0.75 4.35 4.17 3mi011 LEU 74 HB2 0.25 0.06 0.08 -0.04 1.64 1.99 3mi011 LEU 74 HB3 0.17 -0.01 -0.16 -0.04 1.64 1.60 3mi011 LEU 74 HG 0.24 -0.02 -0.07 -0.04 1.64 1.75 3mi011 LEU 74 HD13 0.19 0.01 -0.09 -0.04 0.93 1.00 3mi011 LEU 74 HD23 0.30 0.02 -0.14 -0.04 0.89 1.03 3mi011 ARG 75 H -0.04 0.49 -0.40 -0.55 8.46 7.95 3mi011 ARG 75 HA -0.81 -0.00 0.35 -0.75 4.34 3.12 3mi011 ARG 75 HB2 -0.57 0.09 0.03 -0.04 1.90 1.41 3mi011 ARG 75 HB3 -0.23 0.10 0.11 -0.04 1.80 1.74 3mi011 ARG 75 HG2 -0.36 -0.02 -0.23 -0.04 1.67 1.02 3mi011 ARG 75 HG3 -1.03 -0.04 -0.14 -0.04 1.67 0.42 3mi011 ARG 75 HD2 -0.16 -0.03 -0.18 -0.04 3.22 2.81 3mi011 ARG 75 HD3 -0.08 0.02 -0.23 -0.04 3.22 2.89 3mi011 ARG 76 H -0.08 0.64 -0.14 -0.55 8.46 8.32 3mi011 ARG 76 HA -0.06 0.00 0.39 -0.75 4.34 3.93 3mi011 ARG 76 HB2 -0.02 0.17 0.16 -0.04 1.90 2.17 3mi011 ARG 76 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.67 3mi011 ARG 76 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.54 3mi011 ARG 76 HG3 -0.07 0.20 0.06 -0.04 1.67 1.83 3mi011 ARG 76 HD2 -0.03 0.00 -0.04 -0.04 3.22 3.11 3mi011 ARG 76 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3mi011 GLY 77 H 0.03 0.60 -0.14 -0.55 8.43 8.37 3mi011 GLY 77 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 3mi011 GLY 77 HA3 0.05 0.07 0.25 -0.51 4.01 3.87 3mi011 GLY 78 H 0.06 0.48 -0.47 -0.55 8.43 7.95 3mi011 GLY 78 HA2 -0.16 -0.02 0.38 -0.51 4.01 3.70 3mi011 GLY 78 HA3 0.04 0.08 0.25 -0.51 4.01 3.87 3mi011 ILE 79 H -0.02 0.62 -0.00 -0.55 8.25 8.30 3mi011 ILE 79 HA 0.06 0.07 0.46 -0.75 4.18 4.02 3mi011 ILE 79 HB -0.02 0.11 0.20 -0.04 1.89 2.13 3mi011 ILE 79 HG12 -0.02 0.06 0.10 -0.04 1.49 1.59 3mi011 ILE 79 HG13 -0.08 0.05 0.11 -0.04 1.21 1.24 3mi011 ILE 79 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.80 3mi011 ILE 79 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.68 3mi011 GLN 80 H 0.02 0.67 -0.17 -0.55 8.47 8.45 3mi011 GLN 80 HA 0.01 -0.02 0.37 -0.75 4.36 3.97 3mi011 GLN 80 HB2 0.01 0.02 0.06 -0.04 2.15 2.21 3mi011 GLN 80 HB3 0.04 0.17 0.15 -0.04 2.02 2.33 3mi011 GLN 80 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.32 3mi011 GLN 80 HG3 0.02 -0.01 -0.24 -0.04 2.39 2.12 3mi011 GLN 80 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 3mi011 GLN 80 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 3mi011 PHE 81 H 0.13 0.58 -0.16 -0.55 8.34 8.34 3mi011 PHE 81 HA -0.05 -0.01 0.35 -0.75 4.62 4.17 3mi011 PHE 81 HB2 -0.11 0.05 0.11 -0.04 3.15 3.16 3mi011 PHE 81 HB3 -0.14 0.12 0.18 -0.04 3.06 3.18 3mi011 PHE 81 HD2 -0.11 0.02 -0.14 -0.04 7.28 7.01 3mi011 PHE 81 HE2 -0.09 -0.04 -0.10 -0.04 7.38 7.11 3mi011 PHE 81 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.13 3mi011 ALA 82 H 0.11 0.70 -0.12 -0.55 8.40 8.55 3mi011 ALA 82 HA -0.23 -0.03 0.39 -0.75 4.34 3.71 3mi011 ALA 82 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 3mi011 ASP 83 H 0.03 0.75 -0.05 -0.55 8.40 8.59 3mi011 ASP 83 HA 0.25 -0.02 0.45 -0.75 4.63 4.56 3mi011 ASP 83 HB2 0.04 0.13 0.14 -0.04 2.71 2.98 3mi011 ASP 83 HB3 0.05 -0.05 0.00 -0.04 2.70 2.67 3mi011 THR 84 H -0.07 0.58 -0.18 -0.55 8.28 8.05 3mi011 THR 84 HA 0.01 0.01 0.37 -0.75 4.39 4.02 3mi011 THR 84 HB -0.17 0.12 0.14 -0.04 4.32 4.37 3mi011 THR 84 HG23 -0.06 -0.02 -0.11 -0.04 1.22 0.98 3mi011 ARG 85 H -0.31 0.58 -0.13 -0.55 8.46 8.04 3mi011 ARG 85 HA -0.06 0.03 0.42 -0.75 4.34 3.97 3mi011 ARG 85 HB2 -0.43 0.12 0.18 -0.04 1.90 1.73 3mi011 ARG 85 HB3 -0.19 -0.05 -0.13 -0.04 1.80 1.39 3mi011 ARG 85 HG2 -1.05 0.09 0.04 -0.04 1.67 0.71 3mi011 ARG 85 HG3 -0.66 -0.08 -0.03 -0.04 1.67 0.86 3mi011 ARG 85 HD2 -0.10 -0.01 -0.02 -0.04 3.22 3.04 3mi011 ARG 85 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 3mi011 GLY 86 H -0.14 0.66 -0.11 -0.55 8.43 8.29 3mi011 GLY 86 HA2 0.04 0.11 0.13 -0.51 4.01 3.78 3mi011 GLY 86 HA3 0.12 -0.00 0.19 -0.51 4.01 3.80 3mi011 TYR 87 H 0.13 0.36 -0.48 -0.55 8.29 7.75 3mi011 TYR 87 HA 0.01 0.03 0.47 -0.75 4.56 4.31 3mi011 TYR 87 HB2 0.00 0.01 0.06 -0.04 3.06 3.09 3mi011 TYR 87 HB3 -0.04 0.08 0.10 -0.04 2.98 3.07 3mi011 TYR 87 HD2 -0.03 -0.00 -0.07 -0.04 7.15 7.01 3mi011 TYR 87 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.73 3mi011 ALA 88 H -0.03 0.48 -0.08 -0.55 8.40 8.23 3mi011 ALA 88 HA -0.33 0.02 0.49 -0.75 4.34 3.76 3mi011 ALA 88 HB3 -0.30 -0.03 0.10 -0.04 1.41 1.14 3mi011 TYR 89 H -0.03 0.30 -0.50 -0.55 8.29 7.51 3mi011 TYR 89 HA -0.07 0.11 0.77 -0.75 4.56 4.62 3mi011 TYR 89 HB2 -0.06 0.08 0.15 -0.04 3.06 3.18 3mi011 TYR 89 HB3 -0.04 -0.09 0.10 -0.04 2.98 2.91 3mi011 TYR 89 HD2 -0.07 0.09 0.00 -0.04 7.15 7.13 3mi011 TYR 89 HE2 -0.06 -0.04 -0.04 -0.04 6.85 6.68 3mi011 ASP 90 H 0.15 0.17 0.17 -0.55 8.40 8.34 3mi011 ASP 90 HA 0.03 0.32 0.65 -0.75 4.63 4.88 3mi011 ASP 90 HB2 0.03 0.14 -0.02 -0.04 2.71 2.82 3mi011 ASP 90 HB3 0.05 -0.07 -0.02 -0.04 2.70 2.62 3mi011 ARG 91 H 0.10 0.21 0.18 -0.55 8.46 8.40 3mi011 ARG 91 HA 0.32 0.07 0.48 -0.75 4.34 4.45 3mi011 ARG 91 HB2 0.13 -0.02 0.17 -0.04 1.90 2.14 3mi011 ARG 91 HB3 0.25 -0.02 0.09 -0.04 1.80 2.08 3mi011 ARG 91 HG2 0.21 0.05 0.06 -0.04 1.67 1.95 3mi011 ARG 91 HG3 0.10 0.04 0.13 -0.04 1.67 1.90 3mi011 ARG 91 HD2 0.05 0.04 0.03 -0.04 3.22 3.29 3mi011 ARG 91 HD3 0.05 0.01 0.05 -0.04 3.22 3.28 3mi011 ARG 92 H 0.08 0.11 -0.09 -0.55 8.46 8.00 3mi011 ARG 92 HA 0.14 0.11 0.32 -0.75 4.34 4.15 3mi011 ARG 92 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 3mi011 ARG 92 HB3 -0.06 0.05 0.09 -0.04 1.80 1.83 3mi011 ARG 92 HG2 -0.48 0.04 0.07 -0.04 1.67 1.25 3mi011 ARG 92 HG3 -0.04 -0.06 0.04 -0.04 1.67 1.57 3mi011 ARG 92 HD2 -0.06 -0.02 0.03 -0.04 3.22 3.14 3mi011 ARG 92 HD3 -0.12 0.02 0.03 -0.04 3.22 3.10 3mi011 ASP 93 H 0.07 0.40 -0.87 -0.55 8.40 7.44 3mi011 ASP 93 HA 0.01 0.13 0.66 -0.75 4.63 4.68 3mi011 ASP 93 HB2 0.03 0.16 0.08 -0.04 2.71 2.94 3mi011 ASP 93 HB3 -0.08 -0.03 0.07 -0.04 2.70 2.62 3mi011 VAL 94 H 0.04 0.56 0.01 -0.55 8.24 8.31 3mi011 VAL 94 HA -0.07 0.05 0.64 -0.75 4.13 3.99 3mi011 VAL 94 HB -0.24 0.05 0.17 -0.04 2.12 2.06 3mi011 VAL 94 HG13 -0.32 -0.03 -0.13 -0.04 0.97 0.44 3mi011 VAL 94 HG23 -0.50 0.04 0.03 -0.04 0.95 0.47 3mi011 THR 95 H 0.02 0.15 0.16 -0.55 8.28 8.06 3mi011 THR 95 HA 0.09 0.32 0.91 -0.75 4.39 4.94 3mi011 THR 95 HB 0.06 -0.05 0.06 -0.04 4.32 4.34 3mi011 THR 95 HG23 0.05 0.10 -0.31 -0.04 1.22 1.03 3mi011 GLY 96 H 0.09 0.28 0.06 -0.55 8.43 8.30 3mi011 GLY 96 HA2 0.07 0.09 0.29 -0.51 4.01 3.95 3mi011 GLY 96 HA3 0.13 0.15 0.14 -0.51 4.01 3.92 3mi011 ARG 97 H -0.01 0.12 -0.21 -0.55 8.46 7.81 3mi011 ARG 97 HA -0.71 0.10 0.33 -0.75 4.34 3.30 3mi011 ARG 97 HB2 0.01 0.05 0.02 -0.04 1.90 1.95 3mi011 ARG 97 HB3 -0.04 -0.02 -0.00 -0.04 1.80 1.70 3mi011 ARG 97 HG2 -0.12 -0.01 -0.22 -0.04 1.67 1.28 3mi011 ARG 97 HG3 -0.08 0.03 -0.03 -0.04 1.67 1.55 3mi011 ARG 97 HD2 0.03 0.03 -0.04 -0.04 3.22 3.19 3mi011 ARG 97 HD3 -0.01 -0.00 -0.08 -0.04 3.22 3.09 3mi011 GLN 98 H -0.06 0.08 -0.35 -0.55 8.47 7.60 3mi011 GLN 98 HA -0.09 0.08 0.37 -0.75 4.36 3.96 3mi011 GLN 98 HB2 0.04 0.04 0.12 -0.04 2.15 2.32 3mi011 GLN 98 HB3 0.10 0.04 -0.02 -0.04 2.02 2.10 3mi011 GLN 98 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 3mi011 GLN 98 HG3 -0.01 -0.09 0.03 -0.04 2.39 2.27 3mi011 GLN 98 HE21 -0.10 0.09 0.03 -0.04 6.97 6.95 3mi011 GLN 98 HE22 -0.05 -0.05 0.01 -0.04 7.69 7.56 3mi011 LEU 99 H -0.07 0.40 -0.17 -0.55 8.37 7.99 3mi011 LEU 99 HA -0.37 0.06 0.37 -0.75 4.35 3.65 3mi011 LEU 99 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 3mi011 LEU 99 HB3 0.05 0.01 -0.10 -0.04 1.64 1.55 3mi011 LEU 99 HG 0.09 -0.02 -0.12 -0.04 1.64 1.55 3mi011 LEU 99 HD13 -0.13 0.03 -0.03 -0.04 0.93 0.75 3mi011 LEU 99 HD23 0.07 0.00 -0.11 -0.04 0.89 0.82 3mi011 ALA 100 H -0.18 0.60 -0.18 -0.55 8.40 8.10 3mi011 ALA 100 HA 0.09 0.00 0.30 -0.75 4.34 3.98 3mi011 ALA 100 HB3 -0.32 0.02 0.01 -0.04 1.41 1.07 3mi011 ASN 101 H -0.21 0.61 -0.18 -0.55 8.53 8.20 3mi011 ASN 101 HA -0.10 0.01 0.37 -0.75 4.76 4.29 3mi011 ASN 101 HB2 -0.15 0.20 0.16 -0.04 2.88 3.06 3mi011 ASN 101 HB3 -0.16 0.10 0.09 -0.04 2.79 2.78 3mi011 ASN 101 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.90 3mi011 ASN 101 HD22 -0.08 -0.00 -0.04 -0.04 7.74 7.57 3mi011 VAL 102 H -0.32 0.54 -0.24 -0.55 8.24 7.67 3mi011 VAL 102 HA -0.28 0.01 0.39 -0.75 4.13 3.50 3mi011 VAL 102 HB -0.79 0.12 0.11 -0.04 2.12 1.51 3mi011 VAL 102 HG13 -0.62 -0.02 -0.12 -0.04 0.97 0.17 3mi011 VAL 102 HG23 -1.29 0.06 0.01 -0.04 0.95 -0.32 3mi011 TYR 103 H -0.16 0.55 -0.18 -0.55 8.29 7.94 3mi011 TYR 103 HA -0.06 0.00 0.45 -0.75 4.56 4.20 3mi011 TYR 103 HB2 -0.04 0.10 0.12 -0.04 3.06 3.19 3mi011 TYR 103 HB3 0.00 -0.06 -0.07 -0.04 2.98 2.81 3mi011 TYR 103 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.95 3mi011 TYR 103 HE2 0.13 0.05 -0.10 -0.04 6.85 6.89 3mi011 ALA 104 H 0.01 0.73 -0.13 -0.55 8.40 8.46 3mi011 ALA 104 HA -0.00 -0.06 0.32 -0.75 4.34 3.85 3mi011 ALA 104 HB3 -0.03 0.08 0.11 -0.04 1.41 1.52 3mi011 GLN 105 H -0.06 0.51 -0.19 -0.55 8.47 8.18 3mi011 GLN 105 HA -0.03 0.03 0.45 -0.75 4.36 4.06 3mi011 GLN 105 HB2 -0.06 0.02 0.11 -0.04 2.15 2.18 3mi011 GLN 105 HB3 -0.08 0.09 0.14 -0.04 2.02 2.12 3mi011 GLN 105 HG2 -0.04 -0.01 -0.17 -0.04 2.40 2.14 3mi011 GLN 105 HG3 -0.03 -0.03 0.05 -0.04 2.39 2.34 3mi011 GLN 105 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.85 3mi011 GLN 105 HE22 -0.04 0.00 -0.05 -0.04 7.69 7.56 3mi011 THR 106 H -0.03 0.55 -0.17 -0.55 8.28 8.08 3mi011 THR 106 HA -0.03 0.02 0.45 -0.75 4.39 4.08 3mi011 THR 106 HB 0.06 0.03 0.13 -0.04 4.32 4.50 3mi011 THR 106 HG23 -0.02 -0.03 -0.09 -0.04 1.22 1.04 3mi011 LEU 107 H 0.04 0.80 -0.01 -0.55 8.37 8.65 3mi011 LEU 107 HA -0.01 -0.04 0.46 -0.75 4.35 4.01 3mi011 LEU 107 HB2 0.02 0.10 0.05 -0.04 1.64 1.77 3mi011 LEU 107 HB3 0.05 0.02 -0.17 -0.04 1.64 1.50 3mi011 LEU 107 HG 0.08 -0.02 -0.04 -0.04 1.64 1.62 3mi011 LEU 107 HD13 0.05 -0.00 -0.28 -0.04 0.93 0.66 3mi011 LEU 107 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.92 3mi011 GLY 108 H 0.00 0.57 -0.25 -0.55 8.43 8.21 3mi011 GLY 108 HA2 0.03 0.17 0.20 -0.51 4.01 3.90 3mi011 GLY 108 HA3 0.01 0.08 0.30 -0.51 4.01 3.88 3mi011 THR 109 H 0.01 0.50 -0.22 -0.55 8.28 8.02 3mi011 THR 109 HA 0.03 0.01 0.44 -0.75 4.39 4.11 3mi011 THR 109 HB -0.02 0.10 0.14 -0.04 4.32 4.50 3mi011 THR 109 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 3mi011 ILE 110 H -0.02 0.58 -0.10 -0.55 8.25 8.16 3mi011 ILE 110 HA -0.05 -0.04 0.44 -0.75 4.18 3.77 3mi011 ILE 110 HB -0.10 0.10 0.24 -0.04 1.89 2.09 3mi011 ILE 110 HG12 -0.26 -0.07 0.02 -0.04 1.49 1.14 3mi011 ILE 110 HG13 -0.16 0.25 0.09 -0.04 1.21 1.35 3mi011 ILE 110 HG23 -0.24 -0.04 -0.09 -0.04 0.93 0.52 3mi011 ILE 110 HD13 -0.83 -0.04 -0.07 -0.04 0.88 -0.10 3mi011 PHE 111 H 0.19 0.83 -0.00 -0.55 8.34 8.80 3mi011 PHE 111 HA 0.06 -0.09 0.37 -0.75 4.62 4.21 3mi011 PHE 111 HB2 0.08 0.22 0.30 -0.04 3.15 3.70 3mi011 PHE 111 HB3 0.03 0.13 0.17 -0.04 3.06 3.35 3mi011 PHE 111 HD2 0.16 0.06 -0.08 -0.04 7.28 7.37 3mi011 PHE 111 HE2 0.16 -0.05 -0.08 -0.04 7.38 7.37 3mi011 PHE 111 HZ 0.15 0.06 0.08 -0.04 7.32 7.57 3mi011 THR 112 H 0.12 0.28 -0.42 -0.55 8.28 7.71 3mi011 THR 112 HA -0.01 0.08 0.73 -0.75 4.39 4.44 3mi011 THR 112 HB 0.06 0.05 0.13 -0.04 4.32 4.52 3mi011 THR 112 HG23 0.03 -0.04 -0.08 -0.04 1.22 1.09 3mi011 GLU 113 H 0.01 0.67 0.11 -0.55 8.60 8.84 3mi011 GLU 113 HA -0.01 0.18 0.94 -0.75 4.29 4.65 3mi011 GLU 113 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 3mi011 GLU 113 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.93 3mi011 GLU 113 HG2 0.01 0.07 0.06 -0.04 2.34 2.44 3mi011 GLU 113 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 3mi011 GLN 114 H -0.03 0.60 0.03 -0.55 8.47 8.53 3mi011 GLN 114 HA -0.01 0.12 0.88 -0.75 4.36 4.61 3mi011 GLN 114 HB2 -0.00 0.20 0.01 -0.04 2.15 2.32 3mi011 GLN 114 HB3 0.03 -0.14 0.03 -0.04 2.02 1.90 3mi011 GLN 114 HG2 -0.01 0.01 -0.16 -0.04 2.40 2.20 3mi011 GLN 114 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.35 3mi011 GLN 114 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 3mi011 GLN 114 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.58 3mi011 ALA 115 H 0.00 0.06 0.12 -0.55 8.40 8.04 3mi011 ALA 115 HA -0.02 0.06 0.32 -0.75 4.34 3.95 3mi011 ALA 115 HB3 0.00 -0.03 0.10 -0.04 1.41 1.45 3mi011 LYS 116 H 0.03 0.04 -0.16 -0.55 8.42 7.77 3mi011 LYS 116 HA -0.02 0.27 1.01 -0.75 4.32 4.82 3mi011 LYS 116 HB2 0.01 -0.07 -0.07 -0.04 1.87 1.70 3mi011 LYS 116 HB3 0.04 -0.10 0.04 -0.04 1.79 1.74 3mi011 LYS 116 HG2 0.03 0.41 -0.15 -0.04 1.46 1.72 3mi011 LYS 116 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.44 3mi011 LYS 116 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3mi011 LYS 116 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3mi011 LYS 116 HE2 -0.02 -0.08 -0.01 -0.04 2.99 2.84 3mi011 LYS 116 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3mi011 PRO 117 HA 0.09 0.10 0.32 -0.51 4.44 4.45 3mi011 PRO 117 HB2 0.28 0.04 0.01 -0.04 2.28 2.57 3mi011 PRO 117 HB3 -0.22 0.14 0.11 -0.04 2.02 2.00 3mi011 PRO 117 HG2 0.01 -0.06 -0.08 -0.04 2.03 1.86 3mi011 PRO 117 HG3 -0.07 0.03 0.04 -0.04 2.03 1.98 3mi011 PRO 117 HD2 -0.04 0.02 0.22 -0.04 3.68 3.84 3mi011 PRO 117 HD3 -0.14 0.25 0.14 -0.04 3.65 3.86 3mi011 TYR 118 H 0.33 0.17 0.13 -0.55 8.29 8.37 3mi011 TYR 118 HA 0.06 0.06 0.57 -0.75 4.56 4.50 3mi011 TYR 118 HB2 0.13 0.06 0.15 -0.04 3.06 3.36 3mi011 TYR 118 HB3 0.11 -0.06 -0.12 -0.04 2.98 2.87 3mi011 TYR 118 HD2 0.07 0.05 -0.18 -0.04 7.15 7.05 3mi011 TYR 118 HE2 0.03 0.04 -0.02 -0.04 6.85 6.87 3mi011 GLU 119 H 0.01 0.13 0.10 -0.55 8.60 8.29 3mi011 GLU 119 HA 0.05 0.16 0.63 -0.75 4.29 4.38 3mi011 GLU 119 HB2 0.00 -0.14 0.28 -0.04 2.09 2.18 3mi011 GLU 119 HB3 0.02 -0.00 0.16 -0.04 1.99 2.12 3mi011 GLU 119 HG2 -0.02 0.13 0.03 -0.04 2.34 2.45 3mi011 GLU 119 HG3 0.01 0.10 -0.03 -0.04 2.34 2.38 3mi011 VAL 120 H 0.20 0.50 -0.02 -0.55 8.24 8.37 3mi011 VAL 120 HA 0.14 0.32 1.01 -0.75 4.13 4.84 3mi011 VAL 120 HB 0.18 0.04 -0.05 -0.04 2.12 2.25 3mi011 VAL 120 HG13 0.16 -0.04 -0.44 -0.04 0.97 0.61 3mi011 VAL 120 HG23 0.22 0.00 -0.33 -0.04 0.95 0.80 3mi011 GLU 121 H 0.02 0.53 0.32 -0.55 8.60 8.93 3mi011 GLU 121 HA 0.02 0.14 0.85 -0.75 4.29 4.55 3mi011 GLU 121 HB2 0.06 -0.03 -0.07 -0.04 2.09 2.01 3mi011 GLU 121 HB3 -0.02 -0.05 0.10 -0.04 1.99 1.98 3mi011 GLU 121 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 3mi011 GLU 121 HG3 0.01 -0.03 0.13 -0.04 2.34 2.41 3mi011 LEU 122 H -0.08 0.69 0.33 -0.55 8.37 8.77 3mi011 LEU 122 HA -0.34 0.33 1.32 -0.75 4.35 4.90 3mi011 LEU 122 HB2 -0.21 -0.07 -0.01 -0.04 1.64 1.31 3mi011 LEU 122 HB3 -0.48 0.03 -0.02 -0.04 1.64 1.13 3mi011 LEU 122 HG -0.10 -0.03 -0.23 -0.04 1.64 1.23 3mi011 LEU 122 HD13 -0.50 -0.00 -0.14 -0.04 0.93 0.24 3mi011 LEU 122 HD23 -0.19 0.02 -0.21 -0.04 0.89 0.47 3mi011 CYS 123 H -0.40 0.69 0.37 -0.55 8.50 8.61 3mi011 CYS 123 HA -0.02 0.37 1.15 -0.75 4.58 5.32 3mi011 CYS 123 HB2 -0.01 -0.01 -0.14 -0.04 2.97 2.77 3mi011 CYS 123 HB3 -0.02 -0.02 0.03 -0.04 2.97 2.92 3mi011 VAL 124 H 0.13 0.41 0.22 -0.55 8.24 8.45 3mi011 VAL 124 HA 0.19 0.35 1.06 -0.75 4.13 4.97 3mi011 VAL 124 HB 0.18 -0.07 0.07 -0.04 2.12 2.27 3mi011 VAL 124 HG13 0.18 0.00 -0.12 -0.04 0.97 0.99 3mi011 VAL 124 HG23 0.28 -0.01 -0.23 -0.04 0.95 0.95 3mi011 ALA 125 H 0.31 0.57 0.29 -0.55 8.40 9.02 3mi011 ALA 125 HA 0.19 0.37 1.13 -0.75 4.34 5.28 3mi011 ALA 125 HB3 0.23 -0.02 -0.09 -0.04 1.41 1.49 3mi011 GLU 126 H 0.12 0.57 0.36 -0.55 8.60 9.10 3mi011 GLU 126 HA 0.13 0.45 1.07 -0.75 4.29 5.19 3mi011 GLU 126 HB2 0.14 -0.13 -0.08 -0.04 2.09 1.98 3mi011 GLU 126 HB3 0.15 -0.05 0.07 -0.04 1.99 2.11 3mi011 GLU 126 HG2 0.05 0.08 -0.32 -0.04 2.34 2.12 3mi011 GLU 126 HG3 0.05 0.16 0.03 -0.04 2.34 2.53 3mi011 VAL 127 H 0.05 0.43 0.28 -0.55 8.24 8.45 3mi011 VAL 127 HA 0.01 0.15 0.94 -0.75 4.13 4.47 3mi011 VAL 127 HB -0.01 0.00 0.14 -0.04 2.12 2.21 3mi011 VAL 127 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 3mi011 VAL 127 HG23 0.03 0.07 -0.18 -0.04 0.95 0.83 3mi011 ALA 128 H -0.01 0.14 0.07 -0.55 8.40 8.06 3mi011 ALA 128 HA 0.00 -0.00 0.32 -0.75 4.34 3.90 3mi011 ALA 128 HB3 0.01 0.02 -0.07 -0.04 1.41 1.32 3mi011 HIS 129 H 0.14 0.02 0.10 -0.55 8.41 8.13 3mi011 HIS 129 HA 0.09 0.10 0.51 -0.75 4.63 4.58 3mi011 HIS 129 HB2 0.05 -0.05 0.10 -0.04 3.26 3.32 3mi011 HIS 129 HB3 0.08 0.08 0.07 -0.04 3.20 3.39 3mi011 HIS 129 HD2 0.06 -0.03 0.03 -0.04 6.97 6.98 3mi011 HIS 129 HE1 0.11 -0.07 -0.01 -0.04 7.75 7.73 3mi011 TYR 130 H 0.29 0.16 0.17 -0.55 8.29 8.35 3mi011 TYR 130 HA 0.04 0.20 0.36 -0.75 4.56 4.41 3mi011 TYR 130 HB2 0.06 0.27 0.22 -0.04 3.06 3.57 3mi011 TYR 130 HB3 0.06 -0.09 0.14 -0.04 2.98 3.05 3mi011 TYR 130 HD2 0.03 0.08 -0.21 -0.04 7.15 7.01 3mi011 TYR 130 HE2 0.02 0.03 0.00 -0.04 6.85 6.86 3mi011 GLY 131 H -0.65 0.17 0.17 -0.55 8.43 7.56 3mi011 GLY 131 HA2 -0.38 -0.02 0.34 -0.51 4.01 3.44 3mi011 GLY 131 HA3 -0.39 -0.02 0.35 -0.51 4.01 3.44 3mi011 GLU 132 H -0.06 0.42 -0.36 -0.55 8.60 8.06 3mi011 GLU 132 HA -0.01 0.09 0.76 -0.75 4.29 4.38 3mi011 GLU 132 HB2 0.07 0.06 -0.13 -0.04 2.09 2.04 3mi011 GLU 132 HB3 0.06 0.08 -0.02 -0.04 1.99 2.08 3mi011 GLU 132 HG2 0.04 0.00 -0.06 -0.04 2.34 2.29 3mi011 GLU 132 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 3mi011 THR 133 H 0.00 0.21 0.13 -0.55 8.28 8.07 3mi011 THR 133 HA -0.02 0.22 1.00 -0.75 4.39 4.83 3mi011 THR 133 HB -0.01 -0.01 -0.02 -0.04 4.32 4.24 3mi011 THR 133 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 3mi011 LYS 134 H -0.01 0.37 0.12 -0.55 8.42 8.35 3mi011 LYS 134 HA 0.00 0.05 0.50 -0.75 4.32 4.12 3mi011 LYS 134 HB2 0.03 0.12 -0.12 -0.04 1.87 1.85 3mi011 LYS 134 HB3 0.02 -0.09 -0.15 -0.04 1.79 1.52 3mi011 LYS 134 HG2 0.01 0.27 -0.22 -0.04 1.46 1.48 3mi011 LYS 134 HG3 0.01 -0.04 0.07 -0.04 1.46 1.47 3mi011 LYS 134 HD2 0.04 -0.02 -0.07 -0.04 1.69 1.60 3mi011 LYS 134 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 3mi011 LYS 134 HE2 0.04 -0.10 -0.21 -0.04 2.99 2.68 3mi011 LYS 134 HE3 0.03 0.08 -0.33 -0.04 2.99 2.74 3mi011 ARG 135 H -0.01 0.10 0.13 -0.55 8.46 8.13 3mi011 ARG 135 HA -0.02 0.10 0.59 -0.75 4.34 4.25 3mi011 ARG 135 HB2 -0.01 -0.06 0.14 -0.04 1.90 1.92 3mi011 ARG 135 HB3 -0.03 -0.06 0.17 -0.04 1.80 1.84 3mi011 ARG 135 HG2 -0.05 0.45 -0.16 -0.04 1.67 1.87 3mi011 ARG 135 HG3 -0.01 -0.04 0.11 -0.04 1.67 1.68 3mi011 ARG 135 HD2 -0.07 -0.08 0.04 -0.04 3.22 3.08 3mi011 ARG 135 HD3 -0.10 0.11 0.08 -0.04 3.22 3.28 3mi011 PRO 136 HA -0.01 0.14 0.56 -0.51 4.44 4.62 3mi011 PRO 136 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.23 3mi011 PRO 136 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 3mi011 PRO 136 HG2 -0.05 0.14 0.22 -0.04 2.03 2.30 3mi011 PRO 136 HG3 -0.05 -0.05 0.18 -0.04 2.03 2.07 3mi011 PRO 136 HD2 -0.01 0.07 0.28 -0.04 3.68 3.98 3mi011 PRO 136 HD3 -0.03 0.16 0.36 -0.04 3.65 4.10 3mi011 GLU 137 H 0.01 0.50 0.39 -0.55 8.60 8.96 3mi011 GLU 137 HA -0.15 0.23 0.92 -0.75 4.29 4.54 3mi011 GLU 137 HB2 0.10 -0.12 0.12 -0.04 2.09 2.15 3mi011 GLU 137 HB3 -0.11 -0.03 -0.02 -0.04 1.99 1.78 3mi011 GLU 137 HG2 -0.06 0.04 -0.03 -0.04 2.34 2.26 3mi011 GLU 137 HG3 -0.00 0.23 -0.25 -0.04 2.34 2.28 3mi011 LEU 138 H -0.34 0.40 0.20 -0.55 8.37 8.09 3mi011 LEU 138 HA -0.02 0.18 0.96 -0.75 4.35 4.73 3mi011 LEU 138 HB2 -0.17 0.16 -0.04 -0.04 1.64 1.54 3mi011 LEU 138 HB3 -0.07 -0.02 -0.16 -0.04 1.64 1.35 3mi011 LEU 138 HG -0.10 -0.04 -0.66 -0.04 1.64 0.81 3mi011 LEU 138 HD13 -0.10 -0.02 -0.50 -0.04 0.93 0.27 3mi011 LEU 138 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 3mi011 TYR 139 H 0.15 0.52 0.32 -0.55 8.29 8.73 3mi011 TYR 139 HA -0.03 0.33 1.14 -0.75 4.56 5.25 3mi011 TYR 139 HB2 0.03 -0.06 0.09 -0.04 3.06 3.08 3mi011 TYR 139 HB3 0.00 0.00 0.00 -0.04 2.98 2.95 3mi011 TYR 139 HD2 0.01 0.10 -0.20 -0.04 7.15 7.02 3mi011 TYR 139 HE2 0.00 -0.04 -0.18 -0.04 6.85 6.60 3mi011 ARG 140 H 0.06 0.48 0.39 -0.55 8.46 8.85 3mi011 ARG 140 HA 0.01 0.38 1.13 -0.75 4.34 5.10 3mi011 ARG 140 HB2 -0.01 0.00 -0.00 -0.04 1.90 1.85 3mi011 ARG 140 HB3 -0.02 -0.06 0.12 -0.04 1.80 1.81 3mi011 ARG 140 HG2 -0.03 -0.09 -0.41 -0.04 1.67 1.09 3mi011 ARG 140 HG3 -0.03 0.13 -0.05 -0.04 1.67 1.68 3mi011 ARG 140 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.02 3mi011 ARG 140 HD3 -0.01 0.07 -0.06 -0.04 3.22 3.18 3mi011 ILE 141 H -0.03 0.71 0.32 -0.55 8.25 8.70 3mi011 ILE 141 HA -0.02 0.37 1.12 -0.75 4.18 4.89 3mi011 ILE 141 HB -0.03 -0.10 0.02 -0.04 1.89 1.74 3mi011 ILE 141 HG12 0.08 0.06 -0.06 -0.04 1.49 1.52 3mi011 ILE 141 HG13 0.03 0.05 -0.19 -0.04 1.21 1.06 3mi011 ILE 141 HG23 0.01 0.04 -0.26 -0.04 0.93 0.67 3mi011 ILE 141 HD13 0.05 -0.04 -0.30 -0.04 0.88 0.55 3mi011 THR 142 H -0.10 0.58 0.23 -0.55 8.28 8.44 3mi011 THR 142 HA -0.05 0.23 1.03 -0.75 4.39 4.85 3mi011 THR 142 HB -0.35 -0.02 0.19 -0.04 4.32 4.10 3mi011 THR 142 HG23 -0.09 0.04 -0.11 -0.04 1.22 1.02 3mi011 TYR 143 H -0.01 0.21 0.26 -0.55 8.29 8.20 3mi011 TYR 143 HA 0.07 0.06 0.35 -0.75 4.56 4.28 3mi011 TYR 143 HB2 0.18 0.13 0.24 -0.04 3.06 3.58 3mi011 TYR 143 HB3 0.09 0.11 0.32 -0.04 2.98 3.46 3mi011 TYR 143 HD2 0.06 0.05 -0.11 -0.04 7.15 7.11 3mi011 TYR 143 HE2 -0.02 0.01 0.03 -0.04 6.85 6.83 3mi011 ASP 144 H -0.66 -0.07 -0.50 -0.55 8.40 6.63 3mi011 ASP 144 HA -0.48 0.32 0.95 -0.75 4.63 4.67 3mi011 ASP 144 HB2 -0.98 0.07 0.14 -0.04 2.71 1.90 3mi011 ASP 144 HB3 -1.16 0.00 0.00 -0.04 2.70 1.50 3mi011 GLY 145 H -0.17 0.60 -0.01 -0.55 8.43 8.31 3mi011 GLY 145 HA2 -0.05 0.04 0.38 -0.51 4.01 3.87 3mi011 GLY 145 HA3 -0.07 0.21 0.78 -0.51 4.01 4.41 3mi011 SER 146 H -0.21 -0.07 -0.11 -0.55 8.46 7.52 3mi011 SER 146 HA -0.09 0.12 0.47 -0.75 4.49 4.23 3mi011 SER 146 HB2 -0.18 -0.12 0.05 -0.04 3.95 3.67 3mi011 SER 146 HB3 -0.10 0.08 0.02 -0.04 3.93 3.88 3mi011 ILE 147 H -0.04 0.23 0.27 -0.55 8.25 8.16 3mi011 ILE 147 HA -0.01 0.38 1.16 -0.75 4.18 4.95 3mi011 ILE 147 HB -0.01 0.05 -0.10 -0.04 1.89 1.80 3mi011 ILE 147 HG12 0.10 -0.04 -0.30 -0.04 1.49 1.20 3mi011 ILE 147 HG13 0.09 0.02 -0.01 -0.04 1.21 1.27 3mi011 ILE 147 HG23 -0.02 -0.00 0.06 -0.04 0.93 0.93 3mi011 ILE 147 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.59 3mi011 ALA 148 H 0.04 0.52 0.38 -0.55 8.40 8.79 3mi011 ALA 148 HA -0.00 0.15 0.94 -0.75 4.34 4.67 3mi011 ALA 148 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.29 3mi011 ASP 149 H -0.03 0.18 0.15 -0.55 8.40 8.15 3mi011 ASP 149 HA -0.27 0.20 0.82 -0.75 4.63 4.62 3mi011 ASP 149 HB2 -0.01 -0.04 0.10 -0.04 2.71 2.72 3mi011 ASP 149 HB3 -0.09 -0.00 0.22 -0.04 2.70 2.79 3mi011 GLU 150 H -0.23 0.46 0.22 -0.55 8.60 8.50 3mi011 GLU 150 HA -0.21 0.16 0.84 -0.75 4.29 4.33 3mi011 GLU 150 HB2 -0.18 -0.04 -0.08 -0.04 2.09 1.75 3mi011 GLU 150 HB3 -0.26 0.02 -0.02 -0.04 1.99 1.69 3mi011 GLU 150 HG2 -0.11 -0.05 -0.17 -0.04 2.34 1.98 3mi011 GLU 150 HG3 -0.12 0.03 -0.01 -0.04 2.34 2.21 3mi011 PRO 151 HA -0.29 0.20 0.70 -0.51 4.44 4.53 3mi011 PRO 151 HB2 -0.62 0.03 0.03 -0.04 2.28 1.68 3mi011 PRO 151 HB3 -0.28 0.03 0.06 -0.04 2.02 1.78 3mi011 PRO 151 HG2 -0.55 0.00 0.09 -0.04 2.03 1.52 3mi011 PRO 151 HG3 -0.27 0.05 0.09 -0.04 2.03 1.86 3mi011 PRO 151 HD2 -0.30 0.06 0.28 -0.04 3.68 3.68 3mi011 PRO 151 HD3 -0.22 0.25 0.25 -0.04 3.65 3.88 3mi011 HIS 152 H -0.43 0.03 0.03 -0.55 8.41 7.50 3mi011 HIS 152 HA -0.17 0.26 1.14 -0.75 4.63 5.10 3mi011 HIS 152 HB2 -0.70 -0.00 0.06 -0.04 3.26 2.58 3mi011 HIS 152 HB3 -0.97 0.02 -0.02 -0.04 3.20 2.18 3mi011 HIS 152 HD2 -0.13 0.02 -0.02 -0.04 6.97 6.79 3mi011 HIS 152 HE1 0.09 -0.02 -0.03 -0.04 7.75 7.75 3mi011 PHE 153 H -0.66 0.14 0.17 -0.55 8.34 7.43 3mi011 PHE 153 HA -0.14 0.21 0.66 -0.75 4.62 4.59 3mi011 PHE 153 HB2 -0.13 0.09 0.09 -0.04 3.15 3.17 3mi011 PHE 153 HB3 -0.28 0.07 -0.06 -0.04 3.06 2.74 3mi011 PHE 153 HD2 -0.40 0.02 -0.40 -0.04 7.28 6.46 3mi011 PHE 153 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.14 3mi011 PHE 153 HZ -0.03 0.01 -0.07 -0.04 7.32 7.19 3mi011 VAL 154 H 0.12 0.71 0.38 -0.55 8.24 8.90 3mi011 VAL 154 HA 0.06 0.13 0.83 -0.75 4.13 4.39 3mi011 VAL 154 HB 0.03 -0.04 -0.03 -0.04 2.12 2.04 3mi011 VAL 154 HG13 0.01 0.01 -0.21 -0.04 0.97 0.73 3mi011 VAL 154 HG23 -0.05 -0.01 -0.36 -0.04 0.95 0.49 3mi011 VAL 155 H 0.07 0.22 0.13 -0.55 8.24 8.12 3mi011 VAL 155 HA 0.03 0.37 1.06 -0.75 4.13 4.83 3mi011 VAL 155 HB 0.07 -0.10 0.03 -0.04 2.12 2.08 3mi011 VAL 155 HG13 0.01 0.02 -0.14 -0.04 0.97 0.83 3mi011 VAL 155 HG23 0.03 -0.01 -0.30 -0.04 0.95 0.63 3mi011 MET 156 H 0.01 0.71 0.32 -0.55 8.47 8.96 3mi011 MET 156 HA 0.01 0.09 0.80 -0.75 4.52 4.67 3mi011 MET 156 HB2 -0.04 0.01 -0.16 -0.04 2.15 1.92 3mi011 MET 156 HB3 -0.02 -0.07 -0.01 -0.04 2.03 1.89 3mi011 MET 156 HG2 -0.01 0.06 -0.44 -0.04 2.63 2.20 3mi011 MET 156 HG3 -0.01 -0.04 -0.57 -0.04 2.56 1.91 3mi011 MET 156 HE3 -0.10 0.02 -0.41 -0.04 2.10 1.57 3mi011 GLY 157 H 0.02 0.02 0.02 -0.55 8.43 7.94 3mi011 GLY 157 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 3mi011 GLY 157 HA3 0.01 0.29 0.59 -0.51 4.01 4.40 3mi011 GLY 158 H 0.03 0.43 0.23 -0.55 8.43 8.58 3mi011 GLY 158 HA2 0.02 0.63 0.50 -0.51 4.01 4.65 3mi011 GLY 158 HA3 0.02 -0.04 0.39 -0.51 4.01 3.86 3mi011 THR 159 H 0.01 0.18 0.17 -0.55 8.28 8.10 3mi011 THR 159 HA 0.01 0.02 0.79 -0.75 4.39 4.46 3mi011 THR 159 HB 0.01 -0.07 0.07 -0.04 4.32 4.29 3mi011 THR 159 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 3mi011 THR 160 H 0.02 0.15 0.09 -0.55 8.28 7.99 3mi011 THR 160 HA 0.01 0.22 0.51 -0.75 4.39 4.37 3mi011 THR 160 HB 0.03 -0.04 -0.10 -0.04 4.32 4.17 3mi011 THR 160 HG23 0.02 0.07 -0.32 -0.04 1.22 0.95 3mi011 GLU 161 H 0.02 0.07 0.02 -0.55 8.60 8.16 3mi011 GLU 161 HA 0.02 0.00 0.34 -0.75 4.29 3.89 3mi011 GLU 161 HB2 0.01 0.08 0.08 -0.04 2.09 2.22 3mi011 GLU 161 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3mi011 GLU 161 HG2 0.02 -0.05 0.11 -0.04 2.34 2.38 3mi011 GLU 161 HG3 0.01 0.04 0.04 -0.04 2.34 2.40 3mi011 PRO 162 HA -0.01 -0.02 0.43 -0.51 4.44 4.33 3mi011 PRO 162 HB2 -0.01 0.10 0.04 -0.04 2.28 2.37 3mi011 PRO 162 HB3 -0.01 0.20 0.06 -0.04 2.02 2.23 3mi011 PRO 162 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 3mi011 PRO 162 HG3 0.00 -0.04 0.03 -0.04 2.03 1.98 3mi011 PRO 162 HD2 0.00 0.22 -0.44 -0.04 3.68 3.43 3mi011 PRO 162 HD3 0.01 -0.03 0.01 -0.04 3.65 3.59 3mi011 ILE 163 H -0.01 0.23 -0.16 -0.55 8.25 7.75 3mi011 ILE 163 HA -0.05 0.30 0.49 -0.75 4.18 4.17 3mi011 ILE 163 HB -0.02 -0.04 0.06 -0.04 1.89 1.85 3mi011 ILE 163 HG12 -0.02 0.15 0.12 -0.04 1.49 1.69 3mi011 ILE 163 HG13 -0.01 0.02 0.15 -0.04 1.21 1.34 3mi011 ILE 163 HG23 -0.06 0.03 -0.30 -0.04 0.93 0.56 3mi011 ILE 163 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.81 3mi011 ALA 164 H -0.01 0.79 -0.10 -0.55 8.40 8.53 3mi011 ALA 164 HA -0.03 -0.01 0.32 -0.75 4.34 3.86 3mi011 ALA 164 HB3 0.06 0.00 0.02 -0.04 1.41 1.45 3mi011 ASN 165 H 0.00 0.63 0.03 -0.55 8.53 8.65 3mi011 ASN 165 HA 0.02 -0.03 0.40 -0.75 4.76 4.40 3mi011 ASN 165 HB2 -0.00 0.13 0.14 -0.04 2.88 3.10 3mi011 ASN 165 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 3mi011 ASN 165 HD21 0.01 -0.12 -0.04 -0.04 7.03 6.85 3mi011 ASN 165 HD22 0.01 0.02 -0.12 -0.04 7.74 7.61 3mi011 ALA 166 H -0.04 0.67 -0.13 -0.55 8.40 8.35 3mi011 ALA 166 HA -0.04 -0.04 0.35 -0.75 4.34 3.86 3mi011 ALA 166 HB3 -0.05 0.05 0.15 -0.04 1.41 1.51 3mi011 LEU 167 H -0.18 0.50 -0.43 -0.55 8.37 7.71 3mi011 LEU 167 HA -0.19 0.02 0.65 -0.75 4.35 4.08 3mi011 LEU 167 HB2 -0.76 0.21 0.17 -0.04 1.64 1.22 3mi011 LEU 167 HB3 -1.24 -0.12 -0.03 -0.04 1.64 0.21 3mi011 LEU 167 HG -0.26 0.08 -0.03 -0.04 1.64 1.39 3mi011 LEU 167 HD13 -0.47 -0.02 -0.13 -0.04 0.93 0.27 3mi011 LEU 167 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.51 3mi011 LYS 168 H -0.09 0.55 0.12 -0.55 8.42 8.44 3mi011 LYS 168 HA 0.25 -0.05 0.20 -0.75 4.32 3.96 3mi011 LYS 168 HB2 0.16 -0.00 0.08 -0.04 1.87 2.07 3mi011 LYS 168 HB3 0.06 0.06 0.07 -0.04 1.79 1.94 3mi011 LYS 168 HG2 0.08 -0.00 -0.00 -0.04 1.46 1.50 3mi011 LYS 168 HG3 0.17 -0.02 0.10 -0.04 1.46 1.67 3mi011 LYS 168 HD2 0.14 -0.01 -0.02 -0.04 1.69 1.76 3mi011 LYS 168 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 3mi011 LYS 168 HE2 0.05 -0.01 0.01 -0.04 2.99 3.00 3mi011 LYS 168 HE3 0.08 -0.00 0.02 -0.04 2.99 3.05 3mi011 GLU 169 H -0.01 0.21 -0.85 -0.55 8.60 7.41 3mi011 GLU 169 HA 0.02 0.12 0.84 -0.75 4.29 4.52 3mi011 GLU 169 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 3mi011 GLU 169 HB3 -0.00 -0.07 -0.01 -0.04 1.99 1.87 3mi011 GLU 169 HG2 0.00 0.27 -0.06 -0.04 2.34 2.51 3mi011 GLU 169 HG3 -0.00 -0.07 -0.08 -0.04 2.34 2.14 3mi011 SER 170 H -0.02 0.42 0.10 -0.55 8.46 8.41 3mi011 SER 170 HA -0.01 0.01 0.55 -0.75 4.49 4.29 3mi011 SER 170 HB2 -0.02 -0.12 0.02 -0.04 3.95 3.79 3mi011 SER 170 HB3 -0.03 -0.06 0.15 -0.04 3.93 3.95 3mi011 TYR 171 H 0.10 0.76 -0.07 -0.55 8.29 8.53 3mi011 TYR 171 HA -0.03 -0.11 0.19 -0.75 4.56 3.86 3mi011 TYR 171 HB2 -0.03 -0.01 -0.00 -0.04 3.06 2.98 3mi011 TYR 171 HB3 0.05 0.05 -0.02 -0.04 2.98 3.02 3mi011 TYR 171 HD2 -0.06 0.01 -0.11 -0.04 7.15 6.95 3mi011 TYR 171 HE2 -0.24 0.11 -0.02 -0.04 6.85 6.67 3mi011 ALA 172 H -0.28 0.14 0.15 -0.55 8.40 7.86 3mi011 ALA 172 HA -0.30 0.14 0.84 -0.75 4.34 4.27 3mi011 ALA 172 HB3 -0.13 0.00 0.08 -0.04 1.41 1.31 3mi011 GLU 173 H -0.48 0.18 0.05 -0.55 8.60 7.79 3mi011 GLU 173 HA -0.43 0.08 0.46 -0.75 4.29 3.65 3mi011 GLU 173 HB2 -0.18 0.05 0.08 -0.04 2.09 2.00 3mi011 GLU 173 HB3 -0.12 0.00 0.07 -0.04 1.99 1.90 3mi011 GLU 173 HG2 0.02 0.00 -0.14 -0.04 2.34 2.18 3mi011 GLU 173 HG3 0.16 0.02 0.05 -0.04 2.34 2.53 3mi011 ASN 174 H 0.01 0.16 0.10 -0.55 8.53 8.26 3mi011 ASN 174 HA 0.01 -0.02 0.25 -0.75 4.76 4.25 3mi011 ASN 174 HB2 -0.03 0.07 -0.45 -0.04 2.88 2.43 3mi011 ASN 174 HB3 -0.02 -0.01 0.21 -0.04 2.79 2.93 3mi011 ASN 174 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 3mi011 ASN 174 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 3mi011 ALA 175 H -0.02 0.26 -0.17 -0.55 8.40 7.92 3mi011 ALA 175 HA -0.01 0.04 0.35 -0.75 4.34 3.96 3mi011 ALA 175 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3mi011 SER 176 H 0.02 0.09 0.18 -0.55 8.46 8.21 3mi011 SER 176 HA 0.13 0.15 0.54 -0.75 4.49 4.55 3mi011 SER 176 HB2 0.05 -0.01 0.20 -0.04 3.95 4.15 3mi011 SER 176 HB3 0.03 0.14 0.17 -0.04 3.93 4.23 3mi011 LEU 177 H 0.09 0.18 0.15 -0.55 8.37 8.24 3mi011 LEU 177 HA -0.54 0.12 0.35 -0.75 4.35 3.52 3mi011 LEU 177 HB2 0.05 0.01 0.09 -0.04 1.64 1.76 3mi011 LEU 177 HB3 -0.02 -0.03 0.14 -0.04 1.64 1.69 3mi011 LEU 177 HG -0.13 0.05 -0.25 -0.04 1.64 1.27 3mi011 LEU 177 HD13 -0.45 0.00 -0.07 -0.04 0.93 0.37 3mi011 LEU 177 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3mi011 THR 178 H -0.03 0.07 -0.04 -0.55 8.28 7.73 3mi011 THR 178 HA -0.06 0.18 0.37 -0.75 4.39 4.13 3mi011 THR 178 HB -0.02 -0.08 0.06 -0.04 4.32 4.24 3mi011 THR 178 HG23 -0.02 0.09 0.01 -0.04 1.22 1.25 3mi011 ASP 179 H -0.03 -0.03 -0.28 -0.55 8.40 7.52 3mi011 ASP 179 HA -0.03 0.11 0.41 -0.75 4.63 4.37 3mi011 ASP 179 HB2 -0.01 -0.11 0.10 -0.04 2.71 2.65 3mi011 ASP 179 HB3 -0.03 0.10 0.01 -0.04 2.70 2.75 3mi011 ALA 180 H -0.07 0.45 -0.33 -0.55 8.40 7.90 3mi011 ALA 180 HA -0.01 0.03 0.35 -0.75 4.34 3.96 3mi011 ALA 180 HB3 -0.13 0.01 -0.01 -0.04 1.41 1.24 3mi011 LEU 181 H -0.12 0.62 -0.10 -0.55 8.37 8.22 3mi011 LEU 181 HA -0.08 -0.02 0.31 -0.75 4.35 3.80 3mi011 LEU 181 HB2 -0.11 -0.06 0.02 -0.04 1.64 1.45 3mi011 LEU 181 HB3 -0.07 0.14 0.15 -0.04 1.64 1.82 3mi011 LEU 181 HG -0.04 0.07 -0.28 -0.04 1.64 1.35 3mi011 LEU 181 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 3mi011 LEU 181 HD23 -0.04 0.02 -0.22 -0.04 0.89 0.61 3mi011 ARG 182 H -0.05 0.58 -0.06 -0.55 8.46 8.39 3mi011 ARG 182 HA -0.03 0.05 0.37 -0.75 4.34 3.98 3mi011 ARG 182 HB2 -0.03 0.08 0.20 -0.04 1.90 2.11 3mi011 ARG 182 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 3mi011 ARG 182 HG2 -0.02 -0.08 0.02 -0.04 1.67 1.55 3mi011 ARG 182 HG3 -0.02 -0.00 0.04 -0.04 1.67 1.64 3mi011 ARG 182 HD2 -0.02 0.10 0.07 -0.04 3.22 3.32 3mi011 ARG 182 HD3 -0.03 0.03 0.16 -0.04 3.22 3.34 3mi011 ILE 183 H -0.03 0.62 -0.06 -0.55 8.25 8.23 3mi011 ILE 183 HA -0.03 -0.03 0.33 -0.75 4.18 3.70 3mi011 ILE 183 HB -0.00 0.09 0.09 -0.04 1.89 2.03 3mi011 ILE 183 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 3mi011 ILE 183 HG13 -0.02 0.24 0.14 -0.04 1.21 1.52 3mi011 ILE 183 HG23 -0.00 -0.03 -0.23 -0.04 0.93 0.63 3mi011 ILE 183 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.70 3mi011 ALA 184 H -0.04 0.52 -0.43 -0.55 8.40 7.91 3mi011 ALA 184 HA -0.06 -0.01 0.41 -0.75 4.34 3.92 3mi011 ALA 184 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 3mi011 VAL 185 H -0.03 0.78 0.12 -0.55 8.24 8.56 3mi011 VAL 185 HA -0.02 -0.03 0.34 -0.75 4.13 3.67 3mi011 VAL 185 HB -0.02 0.05 0.08 -0.04 2.12 2.18 3mi011 VAL 185 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.87 3mi011 VAL 185 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 3mi011 ALA 186 H -0.03 0.65 -0.38 -0.55 8.40 8.10 3mi011 ALA 186 HA -0.02 0.01 0.36 -0.75 4.34 3.94 3mi011 ALA 186 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 3mi011 ALA 187 H -0.05 0.63 0.04 -0.55 8.40 8.48 3mi011 ALA 187 HA -0.05 -0.07 0.28 -0.75 4.34 3.74 3mi011 ALA 187 HB3 -0.10 0.05 0.02 -0.04 1.41 1.34 3mi011 LEU 188 H -0.04 0.33 -0.94 -0.55 8.37 7.18 3mi011 LEU 188 HA -0.03 -0.03 0.44 -0.75 4.35 3.98 3mi011 LEU 188 HB2 -0.02 0.23 0.03 -0.04 1.64 1.84 3mi011 LEU 188 HB3 -0.01 0.12 0.10 -0.04 1.64 1.81 3mi011 LEU 188 HG -0.00 -0.05 -0.08 -0.04 1.64 1.47 3mi011 LEU 188 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.70 3mi011 LEU 188 HD23 0.00 -0.02 -0.21 -0.04 0.89 0.62 3mi011 ARG 189 H -0.02 0.54 0.10 -0.55 8.46 8.53 3mi011 ARG 189 HA -0.01 -0.03 -0.49 -0.75 4.34 3.06 3mi011 ARG 189 HB2 -0.01 0.18 -2.31 -0.04 1.90 -0.28 3mi011 ARG 189 HB3 -0.01 -0.06 -0.28 -0.04 1.80 1.41 3mi011 ARG 189 HG2 -0.01 -0.07 0.36 -0.04 1.67 1.92 3mi011 ARG 189 HG3 -0.01 -0.00 0.41 -0.04 1.67 2.03 3mi011 ARG 189 HD2 -0.01 0.08 0.05 -0.04 3.22 3.30 3mi011 ARG 189 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.15 3mi011 ALA 190 H -0.02 0.36 -0.49 -0.55 8.40 7.71 3mi011 ALA 190 HA -0.01 -0.01 0.17 -0.75 4.34 3.73 3mi011 ALA 190 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 3mi011 LEU 203 HA -0.00 -0.12 0.17 -0.75 4.35 3.65 3mi011 LEU 203 HB2 -0.00 0.03 -0.10 -0.04 1.64 1.53 3mi011 LEU 203 HB3 0.00 -0.09 -0.03 -0.04 1.64 1.48 3mi011 LEU 203 HG -0.00 0.05 0.06 -0.04 1.64 1.70 3mi011 LEU 203 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 3mi011 LEU 203 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 3mi011 GLY 204 H 0.00 0.02 0.03 -0.55 8.43 7.93 3mi011 GLY 204 HA2 -0.00 0.21 0.49 -0.51 4.01 4.19 3mi011 GLY 204 HA3 0.00 -0.08 0.35 -0.51 4.01 3.77 3mi011 VAL 205 H 0.00 0.13 0.16 -0.55 8.24 7.98 3mi011 VAL 205 HA 0.00 0.22 0.57 -0.75 4.13 4.17 3mi011 VAL 205 HB 0.00 -0.04 0.12 -0.04 2.12 2.17 3mi011 VAL 205 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3mi011 VAL 205 HG23 0.00 0.04 -0.05 -0.04 0.95 0.90 3mi011 ALA 206 H 0.00 0.00 -0.13 -0.55 8.40 7.73 3mi011 ALA 206 HA 0.01 0.23 0.68 -0.75 4.34 4.51 3mi011 ALA 206 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3mi011 SER 207 H 0.01 0.14 -0.60 -0.55 8.46 7.46 3mi011 SER 207 HA 0.01 0.22 0.68 -0.75 4.49 4.64 3mi011 SER 207 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 3mi011 SER 207 HB3 0.00 -0.04 -0.14 -0.04 3.93 3.71 3mi011 LEU 208 H 0.01 0.16 -0.08 -0.55 8.37 7.91 3mi011 LEU 208 HA 0.02 0.12 1.11 -0.75 4.35 4.85 3mi011 LEU 208 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 3mi011 LEU 208 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.56 3mi011 LEU 208 HG 0.01 -0.06 -0.39 -0.04 1.64 1.15 3mi011 LEU 208 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.76 3mi011 LEU 208 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 3mi011 GLU 209 H 0.04 0.59 0.35 -0.55 8.60 9.03 3mi011 GLU 209 HA 0.04 0.16 0.91 -0.75 4.29 4.65 3mi011 GLU 209 HB2 0.06 0.07 -0.01 -0.04 2.09 2.17 3mi011 GLU 209 HB3 0.06 -0.07 0.11 -0.04 1.99 2.05 3mi011 GLU 209 HG2 0.09 0.00 -0.19 -0.04 2.34 2.20 3mi011 GLU 209 HG3 0.08 0.07 0.03 -0.04 2.34 2.48 3mi011 VAL 210 H 0.03 0.24 0.19 -0.55 8.24 8.15 3mi011 VAL 210 HA 0.06 0.45 1.22 -0.75 4.13 5.10 3mi011 VAL 210 HB 0.00 0.16 0.18 -0.04 2.12 2.42 3mi011 VAL 210 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 3mi011 VAL 210 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 3mi011 ALA 211 H 0.09 0.63 0.40 -0.55 8.40 8.98 3mi011 ALA 211 HA -0.12 0.11 0.82 -0.75 4.34 4.40 3mi011 ALA 211 HB3 -0.28 -0.01 -0.15 -0.04 1.41 0.93 3mi011 VAL 212 H -0.19 0.68 0.38 -0.55 8.24 8.56 3mi011 VAL 212 HA 0.12 0.26 1.14 -0.75 4.13 4.89 3mi011 VAL 212 HB 0.19 0.04 -0.12 -0.04 2.12 2.19 3mi011 VAL 212 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 3mi011 VAL 212 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 3mi011 LEU 213 H 0.14 0.59 0.17 -0.55 8.37 8.73 3mi011 LEU 213 HA 0.18 0.10 0.39 -0.75 4.35 4.27 3mi011 LEU 213 HB2 0.13 -0.08 0.13 -0.04 1.64 1.78 3mi011 LEU 213 HB3 0.14 0.04 -0.06 -0.04 1.64 1.72 3mi011 LEU 213 HG 0.59 -0.02 -0.28 -0.04 1.64 1.90 3mi011 LEU 213 HD13 0.29 -0.01 -0.21 -0.04 0.93 0.96 3mi011 LEU 213 HD23 0.34 0.02 -0.36 -0.04 0.89 0.85 3mi011 ASP 214 H 0.07 0.85 0.02 -0.55 8.40 8.80 3mi011 ASP 214 HA 0.05 0.15 0.68 -0.75 4.63 4.75 3mi011 ASP 214 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 3mi011 ASP 214 HB3 0.05 0.13 0.22 -0.04 2.70 3.07 3mi011 ALA 215 H -0.02 0.62 0.44 -0.55 8.40 8.89 3mi011 ALA 215 HA 0.04 0.14 0.31 -0.75 4.34 4.08 3mi011 ALA 215 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.40 3mi011 ASN 216 H 0.05 0.00 -0.40 -0.55 8.53 7.63 3mi011 ASN 216 HA 0.16 0.11 0.51 -0.75 4.76 4.79 3mi011 ASN 216 HB2 0.05 -0.03 0.06 -0.04 2.88 2.92 3mi011 ASN 216 HB3 0.08 -0.01 -0.05 -0.04 2.79 2.76 3mi011 ASN 216 HD21 0.09 -0.01 0.01 -0.04 7.03 7.08 3mi011 ASN 216 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.72 3mi011 ARG 217 H 0.09 0.40 -0.36 -0.55 8.46 8.04 3mi011 ARG 217 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3mi011 ARG 217 HB2 0.06 0.07 -0.15 -0.04 1.90 1.83 3mi011 ARG 217 HB3 0.02 -0.05 -0.09 -0.04 1.80 1.64 3mi011 ARG 217 HG2 0.05 -0.14 0.03 -0.04 1.67 1.58 3mi011 ARG 217 HG3 0.05 0.13 0.07 -0.04 1.67 1.88 3mi011 ARG 217 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 3mi011 ARG 217 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.12 3mi011 PRO 218 HA -0.52 0.08 0.44 -0.51 4.44 3.93 3mi011 PRO 218 HB2 -0.18 -0.00 0.03 -0.04 2.28 2.09 3mi011 PRO 218 HB3 -0.48 0.04 0.12 -0.04 2.02 1.66 3mi011 PRO 218 HG2 -0.09 -0.09 0.13 -0.04 2.03 1.94 3mi011 PRO 218 HG3 -0.14 0.04 0.11 -0.04 2.03 1.99 3mi011 PRO 218 HD2 -0.07 0.07 0.23 -0.04 3.68 3.87 3mi011 PRO 218 HD3 -0.20 0.20 0.22 -0.04 3.65 3.82 3mi011 ARG 219 H -0.03 0.02 -0.14 -0.55 8.46 7.76 3mi011 ARG 219 HA 0.06 0.27 1.05 -0.75 4.34 4.97 3mi011 ARG 219 HB2 0.00 0.03 -0.11 -0.04 1.90 1.78 3mi011 ARG 219 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.78 3mi011 ARG 219 HG2 -0.01 -0.03 -0.25 -0.04 1.67 1.34 3mi011 ARG 219 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 3mi011 ARG 219 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3mi011 ARG 219 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3mi011 ARG 220 H 0.01 0.07 0.10 -0.55 8.46 8.08 3mi011 ARG 220 HA 0.03 0.17 0.85 -0.75 4.34 4.64 3mi011 ARG 220 HB2 0.03 -0.01 0.20 -0.04 1.90 2.09 3mi011 ARG 220 HB3 0.06 0.04 0.06 -0.04 1.80 1.92 3mi011 ARG 220 HG2 -0.04 0.00 -0.02 -0.04 1.67 1.57 3mi011 ARG 220 HG3 -0.02 -0.08 0.02 -0.04 1.67 1.55 3mi011 ARG 220 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.15 3mi011 ARG 220 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3mi011 ALA 221 H 0.09 0.78 0.37 -0.55 8.40 9.09 3mi011 ALA 221 HA 0.08 0.13 0.49 -0.75 4.34 4.29 3mi011 ALA 221 HB3 0.10 -0.03 -0.03 -0.04 1.41 1.40 3mi011 PHE 222 H 0.26 0.08 -0.05 -0.55 8.34 8.07 3mi011 PHE 222 HA 0.12 0.20 0.49 -0.75 4.62 4.68 3mi011 PHE 222 HB2 0.08 -0.00 0.05 -0.04 3.15 3.23 3mi011 PHE 222 HB3 0.05 -0.02 0.02 -0.04 3.06 3.07 3mi011 PHE 222 HD2 0.09 -0.00 -0.24 -0.04 7.28 7.08 3mi011 PHE 222 HE2 -0.04 0.03 -0.24 -0.04 7.38 7.09 3mi011 PHE 222 HZ -0.00 0.08 -0.42 -0.04 7.32 6.94 3mi011 ARG 223 H -0.58 0.42 0.31 -0.55 8.46 8.06 3mi011 ARG 223 HA -0.07 0.06 0.77 -0.75 4.34 4.34 3mi011 ARG 223 HB2 -0.01 0.15 -0.25 -0.04 1.90 1.74 3mi011 ARG 223 HB3 -0.06 -0.08 0.11 -0.04 1.80 1.72 3mi011 ARG 223 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.48 3mi011 ARG 223 HG3 -0.01 -0.00 0.07 -0.04 1.67 1.69 3mi011 ARG 223 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3mi011 ARG 223 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 3mi011 ARG 224 H -0.06 0.14 0.15 -0.55 8.46 8.13 3mi011 ARG 224 HA -0.16 0.16 0.94 -0.75 4.34 4.53 3mi011 ARG 224 HB2 0.03 -0.05 0.14 -0.04 1.90 1.98 3mi011 ARG 224 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 3mi011 ARG 224 HG2 0.06 0.08 -0.02 -0.04 1.67 1.75 3mi011 ARG 224 HG3 0.15 -0.08 -0.05 -0.04 1.67 1.65 3mi011 ARG 224 HD2 0.12 -0.03 -0.00 -0.04 3.22 3.26 3mi011 ARG 224 HD3 0.10 0.04 -0.02 -0.04 3.22 3.30 3mi011 ILE 225 H -0.03 0.78 0.24 -0.55 8.25 8.68 3mi011 ILE 225 HA -0.01 0.09 0.84 -0.75 4.18 4.34 3mi011 ILE 225 HB -0.02 0.01 0.01 -0.04 1.89 1.85 3mi011 ILE 225 HG12 -0.02 0.02 -0.17 -0.04 1.49 1.28 3mi011 ILE 225 HG13 -0.04 0.00 -0.37 -0.04 1.21 0.76 3mi011 ILE 225 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3mi011 ILE 225 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.65 3mi011 THR 226 H 0.00 0.19 0.09 -0.55 8.28 8.01 3mi011 THR 226 HA 0.01 0.33 0.99 -0.75 4.39 4.96 3mi011 THR 226 HB 0.02 -0.05 0.17 -0.04 4.32 4.42 3mi011 THR 226 HG23 0.02 0.02 -0.21 -0.04 1.22 1.01 3mi011 GLY 227 H 0.01 0.27 0.17 -0.55 8.43 8.33 3mi011 GLY 227 HA2 0.01 0.12 0.35 -0.51 4.01 3.98 3mi011 GLY 227 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 3mi011 SER 228 H 0.00 0.17 0.22 -0.55 8.46 8.31 3mi011 SER 228 HA 0.00 0.07 0.42 -0.75 4.49 4.23 3mi011 SER 228 HB2 0.00 0.05 0.02 -0.04 3.95 3.99 3mi011 SER 228 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 3mi011 ALA 229 H 0.00 0.15 -0.03 -0.55 8.40 7.98 3mi011 ALA 229 HA -0.00 0.03 0.35 -0.75 4.34 3.96 3mi011 ALA 229 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 3mi011 LEU 230 H -0.00 0.33 -0.63 -0.55 8.37 7.52 3mi011 LEU 230 HA -0.01 0.02 0.22 -0.75 4.35 3.83 3mi011 LEU 230 HB2 -0.00 0.03 -0.44 -0.04 1.64 1.19 3mi011 LEU 230 HB3 -0.00 0.05 -0.19 -0.04 1.64 1.45 3mi011 LEU 230 HG -0.00 -0.00 -0.35 -0.04 1.64 1.24 3mi011 LEU 230 HD13 -0.01 0.00 -0.10 -0.04 0.93 0.78 3mi011 LEU 230 HD23 0.00 0.04 0.03 -0.04 0.89 0.93 3mi011 GLN 231 H -0.00 0.53 -0.23 -0.55 8.47 8.22 3mi011 GLN 231 HA -0.00 -0.01 0.29 -0.75 4.36 3.88 3mi011 GLN 231 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 3mi011 GLN 231 HB3 -0.00 0.17 0.22 -0.04 2.02 2.37 3mi011 GLN 231 HG2 -0.00 -0.06 -0.01 -0.04 2.40 2.29 3mi011 GLN 231 HG3 -0.00 0.04 -0.16 -0.04 2.39 2.22 3mi011 GLN 231 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 3mi011 GLN 231 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 3mi011 ALA 232 H -0.00 0.54 -0.12 -0.55 8.40 8.27 3mi011 ALA 232 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 3mi011 ALA 232 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3mi011 LEU 233 H -0.01 0.34 -0.10 -0.55 8.37 8.05 3mi011 LEU 233 HA -0.02 -0.09 0.30 -0.75 4.35 3.80 3mi011 LEU 233 HB2 -0.02 0.16 -0.02 -0.04 1.64 1.72 3mi011 LEU 233 HB3 -0.04 -0.11 0.02 -0.04 1.64 1.47 3mi011 LEU 233 HG -0.01 0.14 0.08 -0.04 1.64 1.81 3mi011 LEU 233 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 3mi011 LEU 233 HD23 -0.02 -0.04 -0.02 -0.04 0.89 0.77 3mi011 LEU 234 H -0.01 0.38 -0.95 -0.55 8.37 7.24 3mi011 LEU 234 HA -0.02 0.03 0.36 -0.75 4.35 3.97 3mi011 LEU 234 HB2 -0.01 0.15 0.01 -0.04 1.64 1.75 3mi011 LEU 234 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.64 3mi011 LEU 234 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 3mi011 LEU 234 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3mi011 LEU 234 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63