============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 2 0.840 47.843 54.328 19.709 -99.200 -91.000 PHE 11 1.000 48.156 47.874 35.916 -99.200 -91.000 TRP 15 1.040 42.496 51.762 36.829 -99.200 -91.000 TRP6 15 1.020 41.277 52.968 38.464 -99.200 -91.000 PHE 16 1.000 43.077 59.327 40.118 -99.200 -91.000 TYR 22 0.840 45.793 61.798 28.873 -99.200 -91.000 HIS 30 0.900 40.944 43.563 22.508 -99.200 -91.000 PHE 32 1.000 52.577 41.439 14.697 -99.200 -91.000 TYR 36 0.840 54.927 47.193 12.824 -99.200 -91.000 TRP 51 1.040 53.161 50.394 34.359 -99.200 -91.000 TRP6 51 1.020 53.724 48.158 34.879 -99.200 -91.000 PHE 65 1.000 47.597 35.473 32.201 -99.200 -91.000 TRP 67 1.040 42.786 43.081 27.461 -99.200 -91.000 TRP6 67 1.020 45.011 43.853 27.230 -99.200 -91.000 TRP 73 1.040 44.649 37.858 27.698 -99.200 -91.000 TRP6 73 1.020 45.724 39.739 28.656 -99.200 -91.000 PHE 75 1.000 47.786 39.915 19.577 -99.200 -91.000 TYR 77 0.840 54.668 39.599 19.125 -99.200 -91.000 TRP 78 1.040 52.123 36.449 26.904 -99.200 -91.000 TRP6 78 1.020 52.157 37.975 28.711 -99.200 -91.000 HIS 81 0.900 64.444 32.913 24.578 -99.200 -91.000 TRP 84 1.040 54.818 32.538 32.873 -99.200 -91.000 TRP6 84 1.020 54.155 34.317 31.472 -99.200 -91.000 HIS 89 0.900 51.335 38.496 40.656 -99.200 -91.000 TYR 99 0.840 59.332 40.257 20.535 -99.200 -91.000 TRP 100 1.040 52.169 42.415 24.593 -99.200 -91.000 TRP6 100 1.020 49.907 41.764 24.836 -99.200 -91.000 HIS 104 0.900 58.283 41.898 40.436 -99.200 -91.000 PHE 111 1.000 50.746 56.474 32.250 -99.200 -91.000 TYR 115 0.840 41.771 60.366 22.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2brsB1 ARG 3 HA -0.33 -0.04 0.26 -0.75 4.34 3.48 2brsB1 ARG 3 HB2 -0.68 -0.17 0.11 -0.04 1.90 1.12 2brsB1 ARG 3 HB3 -0.70 0.06 0.01 -0.04 1.80 1.13 2brsB1 ARG 3 HG2 -0.23 0.01 0.05 -0.04 1.67 1.46 2brsB1 ARG 3 HG3 -0.22 -0.02 0.06 -0.04 1.67 1.45 2brsB1 ARG 3 HD2 -0.42 0.01 0.03 -0.04 3.22 2.81 2brsB1 ARG 3 HD3 -0.26 0.03 0.02 -0.04 3.22 2.97 2brsB1 TYR 4 H -0.65 0.25 0.21 -0.55 8.29 7.55 2brsB1 TYR 4 HA -0.04 0.10 0.96 -0.75 4.56 4.82 2brsB1 TYR 4 HB2 -0.08 0.06 0.08 -0.04 3.06 3.07 2brsB1 TYR 4 HB3 -0.10 -0.01 -0.12 -0.04 2.98 2.70 2brsB1 TYR 4 HD2 -0.09 0.03 -0.28 -0.04 7.15 6.76 2brsB1 TYR 4 HE2 -0.08 -0.00 -0.08 -0.04 6.85 6.64 2brsB1 LEU 5 H 0.09 0.77 0.40 -0.55 8.37 9.08 2brsB1 LEU 5 HA -0.00 0.09 0.67 -0.75 4.35 4.36 2brsB1 LEU 5 HB2 -0.16 0.03 0.06 -0.04 1.64 1.53 2brsB1 LEU 5 HB3 -0.07 0.10 -0.10 -0.04 1.64 1.53 2brsB1 LEU 5 HG -0.16 -0.01 -0.18 -0.04 1.64 1.25 2brsB1 LEU 5 HD13 -0.77 -0.02 -0.27 -0.04 0.93 -0.17 2brsB1 LEU 5 HD23 -0.39 0.02 -0.14 -0.04 0.89 0.33 2brsB1 LEU 6 H -0.06 0.17 0.18 -0.55 8.37 8.12 2brsB1 LEU 6 HA -0.12 0.23 0.89 -0.75 4.35 4.59 2brsB1 LEU 6 HB2 -0.02 0.03 0.01 -0.04 1.64 1.62 2brsB1 LEU 6 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.68 2brsB1 LEU 6 HG -0.10 -0.07 -0.42 -0.04 1.64 1.01 2brsB1 LEU 6 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.78 2brsB1 LEU 6 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.79 2brsB1 VAL 7 H -0.37 0.70 0.38 -0.55 8.24 8.40 2brsB1 VAL 7 HA -0.22 0.14 0.92 -0.75 4.13 4.22 2brsB1 VAL 7 HB -1.75 0.01 0.22 -0.04 2.12 0.56 2brsB1 VAL 7 HG13 -0.16 -0.07 -0.04 -0.04 0.97 0.66 2brsB1 VAL 7 HG23 -0.38 0.03 -0.16 -0.04 0.95 0.40 2brsB1 ARG 8 H -0.09 0.21 0.10 -0.55 8.46 8.13 2brsB1 ARG 8 HA -0.05 0.11 0.53 -0.75 4.34 4.18 2brsB1 ARG 8 HB2 -0.02 0.01 0.09 -0.04 1.90 1.93 2brsB1 ARG 8 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 2brsB1 ARG 8 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.62 2brsB1 ARG 8 HG3 -0.05 -0.03 -0.09 -0.04 1.67 1.46 2brsB1 ARG 8 HD2 -0.03 0.03 0.01 -0.04 3.22 3.19 2brsB1 ARG 8 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.18 2brsB1 SER 9 H -0.04 -0.01 -0.44 -0.55 8.46 7.42 2brsB1 SER 9 HA 0.08 0.07 0.48 -0.75 4.49 4.37 2brsB1 SER 9 HB2 0.10 -0.02 0.01 -0.04 3.95 4.00 2brsB1 SER 9 HB3 0.24 -0.01 -0.05 -0.04 3.93 4.08 2brsB1 LEU 10 H 0.12 0.11 0.10 -0.55 8.37 8.15 2brsB1 LEU 10 HA 0.18 0.17 0.39 -0.75 4.35 4.33 2brsB1 LEU 10 HB2 0.09 -0.04 0.12 -0.04 1.64 1.76 2brsB1 LEU 10 HB3 0.09 0.00 -0.18 -0.04 1.64 1.51 2brsB1 LEU 10 HG 0.06 0.02 -0.00 -0.04 1.64 1.68 2brsB1 LEU 10 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 2brsB1 LEU 10 HD23 0.05 0.03 -0.17 -0.04 0.89 0.76 2brsB1 GLN 11 H 0.26 0.68 0.33 -0.55 8.47 9.20 2brsB1 GLN 11 HA 0.14 0.13 0.86 -0.75 4.36 4.74 2brsB1 GLN 11 HB2 -0.02 0.10 -0.06 -0.04 2.15 2.12 2brsB1 GLN 11 HB3 0.02 -0.14 0.04 -0.04 2.02 1.90 2brsB1 GLN 11 HG2 0.13 0.03 -0.11 -0.04 2.40 2.40 2brsB1 GLN 11 HG3 0.24 -0.05 -0.83 -0.04 2.39 1.71 2brsB1 GLN 11 HE21 0.31 -0.00 -0.12 -0.04 6.97 7.12 2brsB1 GLN 11 HE22 0.28 -0.04 -0.21 -0.04 7.69 7.69 2brsB1 THR 12 H 0.12 0.03 0.17 -0.55 8.28 8.05 2brsB1 THR 12 HA 0.42 0.66 0.55 -0.75 4.39 5.26 2brsB1 THR 12 HB 0.12 0.10 0.22 -0.04 4.32 4.72 2brsB1 THR 12 HG23 0.11 0.09 0.02 -0.04 1.22 1.40 2brsB1 PHE 13 H -0.00 0.63 0.31 -0.55 8.34 8.73 2brsB1 PHE 13 HA -1.09 0.11 0.39 -0.75 4.62 3.27 2brsB1 PHE 13 HB2 -1.26 0.08 0.24 -0.04 3.15 2.18 2brsB1 PHE 13 HB3 -0.45 -0.11 0.21 -0.04 3.06 2.66 2brsB1 PHE 13 HD2 -0.89 -0.01 -0.06 -0.04 7.28 6.28 2brsB1 PHE 13 HE2 -0.14 0.10 0.06 -0.04 7.38 7.36 2brsB1 PHE 13 HZ -0.01 -0.01 -0.19 -0.04 7.32 7.08 2brsB1 SER 14 H 0.02 0.14 -0.06 -0.55 8.46 8.01 2brsB1 SER 14 HA 0.01 0.09 0.38 -0.75 4.49 4.22 2brsB1 SER 14 HB2 -0.04 0.03 0.08 -0.04 3.95 3.98 2brsB1 SER 14 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.90 2brsB1 GLN 15 H 0.00 0.07 -0.28 -0.55 8.47 7.71 2brsB1 GLN 15 HA 0.09 0.07 0.43 -0.75 4.36 4.20 2brsB1 GLN 15 HB2 0.02 0.03 0.12 -0.04 2.15 2.27 2brsB1 GLN 15 HB3 0.06 0.05 0.02 -0.04 2.02 2.11 2brsB1 GLN 15 HG2 0.02 0.05 0.03 -0.04 2.40 2.47 2brsB1 GLN 15 HG3 0.03 -0.08 0.07 -0.04 2.39 2.37 2brsB1 GLN 15 HE21 0.05 0.05 0.04 -0.04 6.97 7.07 2brsB1 GLN 15 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 2brsB1 ALA 16 H -0.21 0.64 -0.17 -0.55 8.40 8.12 2brsB1 ALA 16 HA -0.63 -0.02 0.31 -0.75 4.34 3.25 2brsB1 ALA 16 HB3 -0.92 0.05 -0.00 -0.04 1.41 0.49 2brsB1 TRP 17 H -0.08 0.53 -0.23 -0.55 7.97 7.64 2brsB1 TRP 17 HA -0.20 -0.06 0.36 -0.75 4.62 3.97 2brsB1 TRP 17 HB2 -0.33 0.01 0.10 -0.04 3.23 2.96 2brsB1 TRP 17 HB3 -0.09 0.23 0.18 -0.04 3.23 3.50 2brsB1 TRP 17 HD1 -0.03 -0.06 0.05 -0.04 7.22 7.14 2brsB1 TRP 17 HE1 0.06 0.07 0.03 -0.04 10.20 10.32 2brsB1 TRP 17 HE3 0.13 0.06 -0.06 -0.04 7.59 7.68 2brsB1 TRP 17 HZ2 0.06 0.03 -0.01 -0.04 7.44 7.48 2brsB1 TRP 17 HZ3 0.21 -0.02 -0.02 -0.04 7.13 7.26 2brsB1 TRP 17 HH2 0.09 0.00 -0.02 -0.04 7.19 7.23 2brsB1 PHE 18 H 0.43 0.40 -0.23 -0.55 8.34 8.39 2brsB1 PHE 18 HA -0.34 0.03 0.45 -0.75 4.62 4.00 2brsB1 PHE 18 HB2 0.32 0.02 0.14 -0.04 3.15 3.59 2brsB1 PHE 18 HB3 0.08 0.17 0.19 -0.04 3.06 3.46 2brsB1 PHE 18 HD2 0.10 0.01 -0.03 -0.04 7.28 7.32 2brsB1 PHE 18 HE2 0.04 0.01 -0.03 -0.04 7.38 7.36 2brsB1 PHE 18 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 2brsB1 THR 19 H 0.11 0.53 -0.06 -0.55 8.28 8.30 2brsB1 THR 19 HA -0.07 -0.02 0.34 -0.75 4.39 3.89 2brsB1 THR 19 HB 0.24 0.10 0.07 -0.04 4.32 4.69 2brsB1 THR 19 HG23 0.31 -0.01 -0.13 -0.04 1.22 1.34 2brsB1 CYS 20 H 0.01 0.60 -0.25 -0.55 8.50 8.31 2brsB1 CYS 20 HA 0.28 0.01 0.26 -0.75 4.58 4.38 2brsB1 CYS 20 HB2 -0.10 0.14 -0.04 -0.04 2.97 2.93 2brsB1 CYS 20 HB3 0.00 -0.06 -0.41 -0.04 2.97 2.46 2brsB1 ARG 21 H -0.34 0.34 -0.23 -0.55 8.46 7.68 2brsB1 ARG 21 HA -0.19 0.11 0.54 -0.75 4.34 4.05 2brsB1 ARG 21 HB2 -0.61 0.03 0.18 -0.04 1.90 1.47 2brsB1 ARG 21 HB3 -0.36 -0.06 0.03 -0.04 1.80 1.37 2brsB1 ARG 21 HG2 -0.33 0.43 0.16 -0.04 1.67 1.89 2brsB1 ARG 21 HG3 -0.78 0.05 0.14 -0.04 1.67 1.04 2brsB1 ARG 21 HD2 -1.04 -0.06 0.02 -0.04 3.22 2.09 2brsB1 ARG 21 HD3 -0.32 -0.03 0.02 -0.04 3.22 2.85 2brsB1 ARG 22 H -0.45 0.61 0.01 -0.55 8.46 8.08 2brsB1 ARG 22 HA -0.29 0.14 0.66 -0.75 4.34 4.10 2brsB1 ARG 22 HB2 -0.60 -0.01 0.07 -0.04 1.90 1.31 2brsB1 ARG 22 HB3 -0.37 -0.03 0.00 -0.04 1.80 1.36 2brsB1 ARG 22 HG2 -1.31 0.11 0.06 -0.04 1.67 0.49 2brsB1 ARG 22 HG3 -1.51 -0.06 -0.01 -0.04 1.67 0.05 2brsB1 ARG 22 HD2 -0.33 0.03 -0.18 -0.04 3.22 2.70 2brsB1 ARG 22 HD3 -0.25 -0.04 -0.03 -0.04 3.22 2.86 2brsB1 CYS 23 H -0.25 0.49 0.06 -0.55 8.50 8.24 2brsB1 CYS 23 HA -0.33 0.10 0.61 -0.75 4.58 4.20 2brsB1 CYS 23 HB2 -0.47 0.17 0.09 -0.04 2.97 2.72 2brsB1 CYS 23 HB3 -0.85 -0.04 0.01 -0.04 2.97 2.05 2brsB1 TYR 24 H -0.11 0.24 -0.23 -0.55 8.29 7.65 2brsB1 TYR 24 HA -0.14 0.25 0.99 -0.75 4.56 4.90 2brsB1 TYR 24 HB2 -0.06 0.08 -0.05 -0.04 3.06 2.99 2brsB1 TYR 24 HB3 -0.16 -0.03 -0.00 -0.04 2.98 2.75 2brsB1 TYR 24 HD2 -0.13 0.05 -0.10 -0.04 7.15 6.92 2brsB1 TYR 24 HE2 -0.07 -0.04 -0.13 -0.04 6.85 6.57 2brsB1 ARG 25 H -0.09 0.17 -0.25 -0.55 8.46 7.73 2brsB1 ARG 25 HA -0.07 0.19 0.42 -0.75 4.34 4.12 2brsB1 ARG 25 HB2 -0.02 -0.01 -0.42 -0.04 1.90 1.40 2brsB1 ARG 25 HB3 0.01 -0.02 0.31 -0.04 1.80 2.06 2brsB1 ARG 25 HG2 -0.04 -0.02 0.10 -0.04 1.67 1.67 2brsB1 ARG 25 HG3 -0.06 0.03 0.02 -0.04 1.67 1.61 2brsB1 ARG 25 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 2brsB1 ARG 25 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2brsB1 GLY 26 H -0.00 0.37 -0.15 -0.55 8.43 8.10 2brsB1 GLY 26 HA2 0.02 0.15 0.85 -0.51 4.01 4.52 2brsB1 GLY 26 HA3 0.07 0.20 0.35 -0.51 4.01 4.12 2brsB1 ASN 27 H 0.01 0.49 0.26 -0.55 8.53 8.75 2brsB1 ASN 27 HA -0.12 0.11 0.61 -0.75 4.76 4.61 2brsB1 ASN 27 HB2 0.00 -0.02 -0.09 -0.04 2.88 2.73 2brsB1 ASN 27 HB3 0.03 0.05 -0.03 -0.04 2.79 2.81 2brsB1 ASN 27 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 2brsB1 ASN 27 HD22 0.01 -0.04 -0.13 -0.04 7.74 7.55 2brsB1 LEU 28 H -0.00 0.12 0.13 -0.55 8.37 8.07 2brsB1 LEU 28 HA 0.07 0.24 0.59 -0.75 4.35 4.50 2brsB1 LEU 28 HB2 0.09 -0.08 0.11 -0.04 1.64 1.71 2brsB1 LEU 28 HB3 0.08 -0.02 -0.18 -0.04 1.64 1.48 2brsB1 LEU 28 HG -0.07 -0.01 -0.08 -0.04 1.64 1.44 2brsB1 LEU 28 HD13 -0.50 0.03 -0.09 -0.04 0.93 0.33 2brsB1 LEU 28 HD23 0.04 0.03 -0.20 -0.04 0.89 0.71 2brsB1 VAL 29 H 0.02 0.49 0.26 -0.55 8.24 8.46 2brsB1 VAL 29 HA -0.10 0.10 0.37 -0.75 4.13 3.75 2brsB1 VAL 29 HB -0.07 0.05 -0.16 -0.04 2.12 1.91 2brsB1 VAL 29 HG13 -0.12 -0.01 -0.06 -0.04 0.97 0.74 2brsB1 VAL 29 HG23 -0.22 0.03 -0.12 -0.04 0.95 0.60 2brsB1 SER 30 H -0.36 0.28 0.18 -0.55 8.46 8.00 2brsB1 SER 30 HA -2.16 0.10 0.75 -0.75 4.49 2.42 2brsB1 SER 30 HB2 -2.26 0.05 -0.05 -0.04 3.95 1.65 2brsB1 SER 30 HB3 -0.75 -0.03 -0.05 -0.04 3.93 3.06 2brsB1 ILE 31 H -1.49 0.25 0.04 -0.55 8.25 6.50 2brsB1 ILE 31 HA -0.37 0.13 0.82 -0.75 4.18 4.01 2brsB1 ILE 31 HB 0.34 0.03 -0.03 -0.04 1.89 2.20 2brsB1 ILE 31 HG12 -0.24 0.08 -0.33 -0.04 1.49 0.95 2brsB1 ILE 31 HG13 -0.35 -0.09 -0.46 -0.04 1.21 0.27 2brsB1 ILE 31 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 2brsB1 ILE 31 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.62 2brsB1 HIS 32 H -0.18 0.14 0.08 -0.55 8.41 7.90 2brsB1 HIS 32 HA 0.09 0.24 0.88 -0.75 4.63 5.09 2brsB1 HIS 32 HB2 -0.10 0.01 0.01 -0.04 3.26 3.13 2brsB1 HIS 32 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 2brsB1 HIS 32 HD2 -0.21 0.06 -0.15 -0.04 6.97 6.63 2brsB1 HIS 32 HE1 -0.01 0.13 -0.11 -0.04 7.75 7.72 2brsB1 ASN 33 H -0.55 0.17 -0.01 -0.55 8.53 7.59 2brsB1 ASN 33 HA -0.95 0.19 0.41 -0.75 4.76 3.66 2brsB1 ASN 33 HB2 -0.17 -0.03 0.14 -0.04 2.88 2.77 2brsB1 ASN 33 HB3 -0.13 0.31 -0.04 -0.04 2.79 2.88 2brsB1 ASN 33 HD21 -0.08 0.05 -0.06 -0.04 7.03 6.90 2brsB1 ASN 33 HD22 -0.06 0.15 -0.21 -0.04 7.74 7.58 2brsB1 PHE 34 H -0.24 0.26 0.12 -0.55 8.34 7.92 2brsB1 PHE 34 HA -0.35 0.11 0.35 -0.75 4.62 3.98 2brsB1 PHE 34 HB2 0.00 0.06 0.12 -0.04 3.15 3.29 2brsB1 PHE 34 HB3 -0.13 0.02 0.07 -0.04 3.06 2.98 2brsB1 PHE 34 HD2 -0.26 -0.00 -0.12 -0.04 7.28 6.86 2brsB1 PHE 34 HE2 -0.69 0.04 -0.02 -0.04 7.38 6.67 2brsB1 PHE 34 HZ -0.23 0.05 -0.01 -0.04 7.32 7.10 2brsB1 ASN 35 H -0.08 0.08 -0.25 -0.55 8.53 7.73 2brsB1 ASN 35 HA 0.02 0.15 0.41 -0.75 4.76 4.58 2brsB1 ASN 35 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 2brsB1 ASN 35 HB3 -0.05 -0.06 0.07 -0.04 2.79 2.71 2brsB1 ASN 35 HD21 0.02 0.04 -0.04 -0.04 7.03 7.02 2brsB1 ASN 35 HD22 0.02 0.00 -0.00 -0.04 7.74 7.73 2brsB1 ILE 36 H -0.15 0.10 -0.09 -0.55 8.25 7.56 2brsB1 ILE 36 HA -0.08 0.11 0.42 -0.75 4.18 3.88 2brsB1 ILE 36 HB -0.18 -0.05 0.07 -0.04 1.89 1.69 2brsB1 ILE 36 HG12 -0.09 -0.08 0.03 -0.04 1.49 1.30 2brsB1 ILE 36 HG13 -0.08 0.04 0.02 -0.04 1.21 1.15 2brsB1 ILE 36 HG23 -0.17 0.03 -0.11 -0.04 0.93 0.64 2brsB1 ILE 36 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.83 2brsB1 ASN 37 H -0.28 0.28 -0.32 -0.55 8.53 7.67 2brsB1 ASN 37 HA -0.11 0.03 0.29 -0.75 4.76 4.22 2brsB1 ASN 37 HB2 -0.21 0.00 -0.02 -0.04 2.88 2.61 2brsB1 ASN 37 HB3 -0.52 0.10 0.05 -0.04 2.79 2.38 2brsB1 ASN 37 HD21 0.13 0.34 -0.02 -0.04 7.03 7.45 2brsB1 ASN 37 HD22 -0.43 0.00 -0.21 -0.04 7.74 7.07 2brsB1 TYR 38 H -0.33 0.52 -0.19 -0.55 8.29 7.74 2brsB1 TYR 38 HA -0.33 0.07 0.36 -0.75 4.56 3.90 2brsB1 TYR 38 HB2 -0.66 0.03 0.12 -0.04 3.06 2.51 2brsB1 TYR 38 HB3 -0.24 0.10 0.16 -0.04 2.98 2.96 2brsB1 TYR 38 HD2 -0.12 0.03 -0.05 -0.04 7.15 6.97 2brsB1 TYR 38 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 2brsB1 ARG 39 H -0.08 0.43 -0.19 -0.55 8.46 8.07 2brsB1 ARG 39 HA -0.18 0.02 0.41 -0.75 4.34 3.84 2brsB1 ARG 39 HB2 -0.05 0.03 0.16 -0.04 1.90 2.00 2brsB1 ARG 39 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 2brsB1 ARG 39 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 2brsB1 ARG 39 HG3 0.05 0.10 0.06 -0.04 1.67 1.83 2brsB1 ARG 39 HD2 0.00 -0.08 -0.14 -0.04 3.22 2.96 2brsB1 ARG 39 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 2brsB1 ILE 40 H -0.22 0.64 -0.15 -0.55 8.25 7.97 2brsB1 ILE 40 HA -0.32 -0.00 0.34 -0.75 4.18 3.45 2brsB1 ILE 40 HB -0.26 0.13 0.07 -0.04 1.89 1.79 2brsB1 ILE 40 HG12 -1.48 -0.03 -0.06 -0.04 1.49 -0.12 2brsB1 ILE 40 HG13 -0.59 0.09 0.01 -0.04 1.21 0.68 2brsB1 ILE 40 HG23 -0.24 -0.02 -0.23 -0.04 0.93 0.40 2brsB1 ILE 40 HD13 -0.44 -0.03 -0.14 -0.04 0.88 0.23 2brsB1 GLN 41 H -0.19 0.53 -0.29 -0.55 8.47 7.98 2brsB1 GLN 41 HA -0.09 0.00 0.22 -0.75 4.36 3.74 2brsB1 GLN 41 HB2 -0.10 0.02 -0.02 -0.04 2.15 2.00 2brsB1 GLN 41 HB3 -0.27 0.17 0.15 -0.04 2.02 2.02 2brsB1 GLN 41 HG2 -0.11 0.02 -0.39 -0.04 2.40 1.88 2brsB1 GLN 41 HG3 -0.02 0.00 -0.28 -0.04 2.39 2.05 2brsB1 GLN 41 HE21 0.16 -0.03 -0.06 -0.04 6.97 7.00 2brsB1 GLN 41 HE22 -0.03 0.03 -0.11 -0.04 7.69 7.55 2brsB1 CYS 42 H -0.34 0.57 -0.14 -0.55 8.50 8.05 2brsB1 CYS 42 HA -0.17 0.02 0.46 -0.75 4.58 4.14 2brsB1 CYS 42 HB2 -0.24 0.10 0.15 -0.04 2.97 2.95 2brsB1 CYS 42 HB3 -0.16 -0.06 0.02 -0.04 2.97 2.73 2brsB1 SER 43 H -0.09 0.54 -0.18 -0.55 8.46 8.19 2brsB1 SER 43 HA -0.02 -0.01 0.41 -0.75 4.49 4.12 2brsB1 SER 43 HB2 0.04 0.15 0.11 -0.04 3.95 4.21 2brsB1 SER 43 HB3 0.09 -0.10 0.06 -0.04 3.93 3.94 2brsB1 VAL 44 H -0.06 0.44 -0.55 -0.55 8.24 7.53 2brsB1 VAL 44 HA -0.02 0.09 0.99 -0.75 4.13 4.43 2brsB1 VAL 44 HB -0.02 -0.10 0.08 -0.04 2.12 2.03 2brsB1 VAL 44 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 2brsB1 VAL 44 HG23 -0.04 0.06 -0.12 -0.04 0.95 0.81 2brsB1 SER 45 H -0.04 0.43 -0.17 -0.55 8.46 8.14 2brsB1 SER 45 HA -0.01 0.13 0.42 -0.75 4.49 4.28 2brsB1 SER 45 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 2brsB1 SER 45 HB3 -0.04 0.02 0.20 -0.04 3.93 4.07 2brsB1 ALA 46 H -0.02 0.04 -0.55 -0.55 8.40 7.33 2brsB1 ALA 46 HA -0.01 0.06 0.40 -0.75 4.34 4.03 2brsB1 ALA 46 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 2brsB1 LEU 47 H -0.01 0.10 -0.19 -0.55 8.37 7.71 2brsB1 LEU 47 HA -0.01 -0.12 0.35 -0.75 4.35 3.82 2brsB1 LEU 47 HB2 -0.01 0.36 0.12 -0.04 1.64 2.07 2brsB1 LEU 47 HB3 -0.01 -0.18 -0.03 -0.04 1.64 1.38 2brsB1 LEU 47 HG -0.02 -0.02 0.07 -0.04 1.64 1.63 2brsB1 LEU 47 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2brsB1 LEU 47 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2brsB1 ASN 48 H -0.00 0.02 0.21 -0.55 8.53 8.22 2brsB1 ASN 48 HA 0.01 0.21 0.61 -0.75 4.76 4.83 2brsB1 ASN 48 HB2 0.00 -0.07 0.08 -0.04 2.88 2.86 2brsB1 ASN 48 HB3 0.01 -0.02 0.17 -0.04 2.79 2.90 2brsB1 ASN 48 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 2brsB1 ASN 48 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 2brsB1 GLN 49 H -0.00 -0.07 -0.30 -0.55 8.47 7.55 2brsB1 GLN 49 HA 0.00 0.12 0.63 -0.75 4.36 4.36 2brsB1 GLN 49 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 2brsB1 GLN 49 HB3 -0.02 -0.07 0.20 -0.04 2.02 2.09 2brsB1 GLN 49 HG2 -0.00 0.06 0.08 -0.04 2.40 2.50 2brsB1 GLN 49 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 2brsB1 GLN 49 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2brsB1 GLN 49 HE22 0.01 0.06 -0.04 -0.04 7.69 7.68 2brsB1 GLY 50 H -0.01 0.11 0.18 -0.55 8.43 8.17 2brsB1 GLY 50 HA2 0.02 0.22 0.74 -0.51 4.01 4.48 2brsB1 GLY 50 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 2brsB1 GLN 51 H -0.03 0.13 0.05 -0.55 8.47 8.08 2brsB1 GLN 51 HA 0.01 0.18 0.59 -0.75 4.36 4.38 2brsB1 GLN 51 HB2 -0.05 0.02 -0.16 -0.04 2.15 1.92 2brsB1 GLN 51 HB3 0.02 0.09 -0.18 -0.04 2.02 1.91 2brsB1 GLN 51 HG2 -0.05 -0.17 -0.18 -0.04 2.40 1.95 2brsB1 GLN 51 HG3 -0.18 0.03 -0.20 -0.04 2.39 2.00 2brsB1 GLN 51 HE21 0.01 0.05 -0.14 -0.04 6.97 6.85 2brsB1 GLN 51 HE22 -0.10 -0.01 -0.22 -0.04 7.69 7.33 2brsB1 VAL 52 H -0.02 0.51 0.24 -0.55 8.24 8.42 2brsB1 VAL 52 HA -0.08 0.26 0.81 -0.75 4.13 4.36 2brsB1 VAL 52 HB 0.08 -0.02 -0.23 -0.04 2.12 1.91 2brsB1 VAL 52 HG13 -0.01 -0.01 -0.31 -0.04 0.97 0.61 2brsB1 VAL 52 HG23 0.02 0.02 -0.20 -0.04 0.95 0.75 2brsB1 TRP 53 H 0.24 0.59 0.31 -0.55 7.97 8.56 2brsB1 TRP 53 HA 0.12 0.14 0.70 -0.75 4.62 4.83 2brsB1 TRP 53 HB2 0.12 -0.02 0.17 -0.04 3.23 3.45 2brsB1 TRP 53 HB3 0.06 0.06 0.06 -0.04 3.23 3.37 2brsB1 TRP 53 HD1 -0.03 0.07 -0.09 -0.04 7.22 7.13 2brsB1 TRP 53 HE1 0.08 0.24 0.10 -0.04 10.20 10.58 2brsB1 TRP 53 HE3 0.20 0.31 -0.10 -0.04 7.59 7.97 2brsB1 TRP 53 HZ2 0.12 0.16 -0.04 -0.04 7.44 7.64 2brsB1 TRP 53 HZ3 0.10 -0.00 -0.59 -0.04 7.13 6.60 2brsB1 TRP 53 HH2 0.08 -0.03 -0.58 -0.04 7.19 6.62 2brsB1 ILE 54 H 0.43 0.56 0.43 -0.55 8.25 9.12 2brsB1 ILE 54 HA 0.13 0.13 0.82 -0.75 4.18 4.51 2brsB1 ILE 54 HB 0.02 0.03 0.09 -0.04 1.89 1.99 2brsB1 ILE 54 HG12 -0.01 0.10 -0.20 -0.04 1.49 1.33 2brsB1 ILE 54 HG13 0.11 -0.19 -0.18 -0.04 1.21 0.92 2brsB1 ILE 54 HG23 -0.09 0.01 -0.19 -0.04 0.93 0.61 2brsB1 ILE 54 HD13 -0.84 -0.01 -0.19 -0.04 0.88 -0.19 2brsB1 GLY 55 H 0.23 0.69 0.13 -0.55 8.43 8.93 2brsB1 GLY 55 HA2 0.29 0.07 0.39 -0.51 4.01 4.25 2brsB1 GLY 55 HA3 0.41 0.03 0.28 -0.51 4.01 4.23 2brsB1 GLY 56 H 0.37 0.17 -0.38 -0.55 8.43 8.04 2brsB1 GLY 56 HA2 0.12 0.34 0.83 -0.51 4.01 4.80 2brsB1 GLY 56 HA3 0.09 -0.05 0.29 -0.51 4.01 3.83 2brsB1 ARG 57 H -0.17 0.46 0.38 -0.55 8.46 8.57 2brsB1 ARG 57 HA -0.34 0.16 0.84 -0.75 4.34 4.24 2brsB1 ARG 57 HB2 -0.39 0.04 -0.14 -0.04 1.90 1.36 2brsB1 ARG 57 HB3 -0.14 -0.04 -0.00 -0.04 1.80 1.58 2brsB1 ARG 57 HG2 -0.24 -0.07 -0.25 -0.04 1.67 1.07 2brsB1 ARG 57 HG3 -0.37 0.24 0.18 -0.04 1.67 1.67 2brsB1 ARG 57 HD2 -0.76 -0.03 -0.00 -0.04 3.22 2.39 2brsB1 ARG 57 HD3 -0.24 -0.03 -0.05 -0.04 3.22 2.85 2brsB1 ILE 58 H -0.37 0.69 0.31 -0.55 8.25 8.34 2brsB1 ILE 58 HA -0.56 0.22 1.06 -0.75 4.18 4.16 2brsB1 ILE 58 HB -0.51 -0.05 0.29 -0.04 1.89 1.59 2brsB1 ILE 58 HG12 -1.71 -0.01 -0.08 -0.04 1.49 -0.35 2brsB1 ILE 58 HG13 -0.67 -0.07 -0.16 -0.04 1.21 0.27 2brsB1 ILE 58 HG23 -0.50 0.01 -0.07 -0.04 0.93 0.33 2brsB1 ILE 58 HD13 -0.88 0.02 -0.03 -0.04 0.88 -0.04 2brsB1 THR 59 H -0.19 0.46 0.29 -0.55 8.28 8.30 2brsB1 THR 59 HA -0.11 0.19 0.90 -0.75 4.39 4.61 2brsB1 THR 59 HB -0.09 -0.10 0.13 -0.04 4.32 4.23 2brsB1 THR 59 HG23 -0.12 0.02 -0.15 -0.04 1.22 0.92 2brsB1 GLY 60 H -0.07 0.06 0.12 -0.55 8.43 7.99 2brsB1 GLY 60 HA2 -0.04 -0.03 0.36 -0.51 4.01 3.79 2brsB1 GLY 60 HA3 -0.04 0.29 0.94 -0.51 4.01 4.69 2brsB1 SER 61 H -0.03 0.27 0.20 -0.55 8.46 8.36 2brsB1 SER 61 HA -0.04 0.16 0.84 -0.75 4.49 4.70 2brsB1 SER 61 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 2brsB1 SER 61 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.91 2brsB1 GLY 62 H -0.02 0.11 0.11 -0.55 8.43 8.08 2brsB1 GLY 62 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 2brsB1 GLY 62 HA3 -0.01 0.01 0.54 -0.51 4.01 4.03 2brsB1 ARG 63 H -0.01 0.06 0.21 -0.55 8.46 8.16 2brsB1 ARG 63 HA -0.01 0.15 0.65 -0.75 4.34 4.38 2brsB1 ARG 63 HB2 -0.00 -0.03 0.13 -0.04 1.90 1.96 2brsB1 ARG 63 HB3 -0.00 0.02 0.02 -0.04 1.80 1.80 2brsB1 ARG 63 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.63 2brsB1 ARG 63 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 2brsB1 ARG 63 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2brsB1 ARG 63 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2brsB1 CYS 64 H -0.01 0.02 0.11 -0.55 8.50 8.07 2brsB1 CYS 64 HA -0.00 0.05 0.58 -0.75 4.58 4.45 2brsB1 CYS 64 HB2 -0.00 -0.06 0.13 -0.04 2.97 3.00 2brsB1 CYS 64 HB3 -0.01 0.00 0.16 -0.04 2.97 3.08 2brsB1 ARG 65 H 0.01 0.09 0.16 -0.55 8.46 8.17 2brsB1 ARG 65 HA -0.01 0.18 0.81 -0.75 4.34 4.56 2brsB1 ARG 65 HB2 0.05 -0.07 0.03 -0.04 1.90 1.87 2brsB1 ARG 65 HB3 -0.01 0.00 0.20 -0.04 1.80 1.95 2brsB1 ARG 65 HG2 -0.01 0.02 -0.79 -0.04 1.67 0.85 2brsB1 ARG 65 HG3 -0.02 -0.06 -0.14 -0.04 1.67 1.41 2brsB1 ARG 65 HD2 -0.05 0.01 -0.16 -0.04 3.22 2.98 2brsB1 ARG 65 HD3 -0.03 -0.05 -0.12 -0.04 3.22 2.97 2brsB1 ARG 66 H 0.01 0.34 0.18 -0.55 8.46 8.44 2brsB1 ARG 66 HA 0.06 0.01 0.42 -0.75 4.34 4.07 2brsB1 ARG 66 HB2 -0.01 0.02 -0.01 -0.04 1.90 1.86 2brsB1 ARG 66 HB3 0.00 0.22 0.16 -0.04 1.80 2.14 2brsB1 ARG 66 HG2 -0.03 -0.06 -0.48 -0.04 1.67 1.07 2brsB1 ARG 66 HG3 -0.04 -0.06 -0.16 -0.04 1.67 1.36 2brsB1 ARG 66 HD2 -0.00 0.05 -0.17 -0.04 3.22 3.06 2brsB1 ARG 66 HD3 -0.01 -0.05 -0.15 -0.04 3.22 2.97 2brsB1 PHE 67 H -0.02 0.19 0.18 -0.55 8.34 8.14 2brsB1 PHE 67 HA -0.56 0.26 0.96 -0.75 4.62 4.52 2brsB1 PHE 67 HB2 -1.28 -0.01 0.16 -0.04 3.15 1.99 2brsB1 PHE 67 HB3 -2.35 0.01 -0.01 -0.04 3.06 0.67 2brsB1 PHE 67 HD2 -0.19 -0.15 -0.26 -0.04 7.28 6.64 2brsB1 PHE 67 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 2brsB1 PHE 67 HZ -0.07 0.01 -0.07 -0.04 7.32 7.15 2brsB1 GLN 68 H -0.36 0.63 0.38 -0.55 8.47 8.57 2brsB1 GLN 68 HA 0.07 0.20 1.03 -0.75 4.36 4.90 2brsB1 GLN 68 HB2 0.03 -0.01 -0.09 -0.04 2.15 2.04 2brsB1 GLN 68 HB3 0.13 0.04 0.05 -0.04 2.02 2.19 2brsB1 GLN 68 HG2 0.01 0.06 -0.36 -0.04 2.40 2.07 2brsB1 GLN 68 HG3 -0.08 0.01 -0.35 -0.04 2.39 1.92 2brsB1 GLN 68 HE21 0.04 -0.01 -0.06 -0.04 6.97 6.89 2brsB1 GLN 68 HE22 0.08 0.04 -0.06 -0.04 7.69 7.71 2brsB1 TRP 69 H 0.44 0.27 0.14 -0.55 7.97 8.28 2brsB1 TRP 69 HA 0.33 0.35 0.84 -0.75 4.62 5.39 2brsB1 TRP 69 HB2 0.27 0.14 0.03 -0.04 3.23 3.62 2brsB1 TRP 69 HB3 0.20 -0.12 -0.04 -0.04 3.23 3.22 2brsB1 TRP 69 HD1 0.35 0.15 -0.67 -0.04 7.22 7.02 2brsB1 TRP 69 HE1 -0.26 0.03 -0.04 -0.04 10.20 9.89 2brsB1 TRP 69 HE3 0.16 0.11 -0.27 -0.04 7.59 7.54 2brsB1 TRP 69 HZ2 -0.51 0.29 0.06 -0.04 7.44 7.24 2brsB1 TRP 69 HZ3 -0.16 -0.06 -0.09 -0.04 7.13 6.79 2brsB1 TRP 69 HH2 -0.80 0.03 -0.04 -0.04 7.19 6.34 2brsB1 VAL 70 H 0.50 0.55 0.27 -0.55 8.24 9.01 2brsB1 VAL 70 HA 0.31 0.08 0.36 -0.75 4.13 4.12 2brsB1 VAL 70 HB 0.54 0.01 0.13 -0.04 2.12 2.76 2brsB1 VAL 70 HG13 0.42 0.05 0.04 -0.04 0.97 1.43 2brsB1 VAL 70 HG23 0.28 -0.00 0.02 -0.04 0.95 1.20 2brsB1 ASP 71 H 0.33 0.02 -0.42 -0.55 8.40 7.77 2brsB1 ASP 71 HA 0.15 0.23 0.64 -0.75 4.63 4.90 2brsB1 ASP 71 HB2 0.06 0.06 0.11 -0.04 2.71 2.90 2brsB1 ASP 71 HB3 0.08 0.09 0.00 -0.04 2.70 2.83 2brsB1 GLY 72 H 0.29 0.45 -0.44 -0.55 8.43 8.18 2brsB1 GLY 72 HA2 0.22 0.03 0.31 -0.51 4.01 4.06 2brsB1 GLY 72 HA3 0.16 0.09 0.37 -0.51 4.01 4.12 2brsB1 SER 73 H 0.24 -0.05 -0.53 -0.55 8.46 7.57 2brsB1 SER 73 HA 0.16 0.11 0.40 -0.75 4.49 4.41 2brsB1 SER 73 HB2 0.09 -0.03 0.08 -0.04 3.95 4.05 2brsB1 SER 73 HB3 0.08 0.07 0.01 -0.04 3.93 4.04 2brsB1 ARG 74 H 0.21 0.08 0.13 -0.55 8.46 8.33 2brsB1 ARG 74 HA 0.40 0.17 0.61 -0.75 4.34 4.77 2brsB1 ARG 74 HB2 0.25 0.02 0.01 -0.04 1.90 2.15 2brsB1 ARG 74 HB3 0.18 0.05 0.08 -0.04 1.80 2.07 2brsB1 ARG 74 HG2 0.09 -0.04 0.10 -0.04 1.67 1.78 2brsB1 ARG 74 HG3 0.25 -0.07 -0.16 -0.04 1.67 1.66 2brsB1 ARG 74 HD2 0.08 0.00 -0.02 -0.04 3.22 3.24 2brsB1 ARG 74 HD3 0.13 0.03 -0.05 -0.04 3.22 3.30 2brsB1 TRP 75 H 0.53 0.20 0.11 -0.55 7.97 8.27 2brsB1 TRP 75 HA 0.59 0.11 0.64 -0.75 4.62 5.19 2brsB1 TRP 75 HB2 0.06 0.08 0.11 -0.04 3.23 3.44 2brsB1 TRP 75 HB3 0.13 0.00 0.26 -0.04 3.23 3.59 2brsB1 TRP 75 HD1 0.11 -0.01 -0.06 -0.04 7.22 7.21 2brsB1 TRP 75 HE1 0.27 -0.04 -0.14 -0.04 10.20 10.25 2brsB1 TRP 75 HE3 -1.20 -0.04 -0.35 -0.04 7.59 5.97 2brsB1 TRP 75 HZ2 0.54 -0.04 -0.09 -0.04 7.44 7.81 2brsB1 TRP 75 HZ3 -1.60 0.05 -0.18 -0.04 7.13 5.35 2brsB1 TRP 75 HH2 -0.33 -0.05 -0.10 -0.04 7.19 6.67 2brsB1 ASN 76 H 0.39 0.33 0.01 -0.55 8.53 8.71 2brsB1 ASN 76 HA 0.23 0.21 0.86 -0.75 4.76 5.32 2brsB1 ASN 76 HB2 0.19 0.01 0.16 -0.04 2.88 3.19 2brsB1 ASN 76 HB3 0.21 -0.02 -0.06 -0.04 2.79 2.87 2brsB1 ASN 76 HD21 0.64 -0.07 0.01 -0.04 7.03 7.58 2brsB1 ASN 76 HD22 0.36 0.07 -0.22 -0.04 7.74 7.91 2brsB1 PHE 77 H -0.02 0.20 -0.05 -0.55 8.34 7.92 2brsB1 PHE 77 HA -0.02 0.12 0.57 -0.75 4.62 4.53 2brsB1 PHE 77 HB2 0.04 0.24 -0.35 -0.04 3.15 3.04 2brsB1 PHE 77 HB3 0.02 0.04 -0.12 -0.04 3.06 2.95 2brsB1 PHE 77 HD2 0.02 0.10 -0.30 -0.04 7.28 7.06 2brsB1 PHE 77 HE2 -0.08 0.01 -0.19 -0.04 7.38 7.07 2brsB1 PHE 77 HZ -0.07 0.03 -0.19 -0.04 7.32 7.06 2brsB1 ALA 78 H -1.38 0.34 0.14 -0.55 8.40 6.96 2brsB1 ALA 78 HA -1.94 0.11 0.46 -0.75 4.34 2.22 2brsB1 ALA 78 HB3 -0.44 0.02 -0.11 -0.04 1.41 0.84 2brsB1 TYR 79 H -2.59 0.17 -0.06 -0.55 8.29 5.26 2brsB1 TYR 79 HA -0.56 0.17 0.65 -0.75 4.56 4.06 2brsB1 TYR 79 HB2 -0.53 -0.05 -0.25 -0.04 3.06 2.19 2brsB1 TYR 79 HB3 -0.95 0.08 0.12 -0.04 2.98 2.19 2brsB1 TYR 79 HD2 -0.17 0.12 -0.09 -0.04 7.15 6.97 2brsB1 TYR 79 HE2 -0.38 0.06 -0.10 -0.04 6.85 6.39 2brsB1 TRP 80 H -0.22 0.12 -0.06 -0.55 7.97 7.27 2brsB1 TRP 80 HA 0.13 0.06 0.54 -0.75 4.62 4.59 2brsB1 TRP 80 HB2 -0.12 -0.02 -0.02 -0.04 3.23 3.03 2brsB1 TRP 80 HB3 0.03 0.20 -0.04 -0.04 3.23 3.38 2brsB1 TRP 80 HD1 -0.04 0.02 -0.08 -0.04 7.22 7.08 2brsB1 TRP 80 HE1 0.40 0.02 -0.10 -0.04 10.20 10.48 2brsB1 TRP 80 HE3 0.51 0.24 -0.32 -0.04 7.59 7.98 2brsB1 TRP 80 HZ2 0.96 0.00 -0.12 -0.04 7.44 8.24 2brsB1 TRP 80 HZ3 0.42 -0.00 -0.48 -0.04 7.13 7.02 2brsB1 TRP 80 HH2 0.33 -0.00 -0.21 -0.04 7.19 7.27 2brsB1 ALA 81 H 0.44 0.68 0.28 -0.55 8.40 9.26 2brsB1 ALA 81 HA -0.04 -0.01 0.45 -0.75 4.34 3.99 2brsB1 ALA 81 HB3 0.14 0.01 0.00 -0.04 1.41 1.52 2brsB1 ALA 82 H -0.17 0.09 0.16 -0.55 8.40 7.93 2brsB1 ALA 82 HA -0.19 0.12 0.45 -0.75 4.34 3.96 2brsB1 ALA 82 HB3 -0.29 -0.00 0.09 -0.04 1.41 1.16 2brsB1 HIS 83 H -0.03 0.06 -0.12 -0.55 8.41 7.78 2brsB1 HIS 83 HA -0.03 0.19 0.92 -0.75 4.63 4.96 2brsB1 HIS 83 HB2 -0.04 -0.02 0.14 -0.04 3.26 3.30 2brsB1 HIS 83 HB3 -0.02 0.03 -0.02 -0.04 3.20 3.15 2brsB1 HIS 83 HD2 -0.03 0.03 -0.04 -0.04 6.97 6.88 2brsB1 HIS 83 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.63 2brsB1 GLN 84 H 0.06 0.31 0.08 -0.55 8.47 8.38 2brsB1 GLN 84 HA 0.11 0.10 0.51 -0.75 4.36 4.33 2brsB1 GLN 84 HB2 0.19 0.07 0.09 -0.04 2.15 2.46 2brsB1 GLN 84 HB3 0.16 0.04 -0.35 -0.04 2.02 1.83 2brsB1 GLN 84 HG2 0.10 0.04 -0.30 -0.04 2.40 2.20 2brsB1 GLN 84 HG3 0.31 0.02 -0.48 -0.04 2.39 2.20 2brsB1 GLN 84 HE21 0.77 -0.03 0.11 -0.04 6.97 7.78 2brsB1 GLN 84 HE22 0.27 0.40 -0.02 -0.04 7.69 8.30 2brsB1 PRO 85 HA 0.11 0.01 0.47 -0.51 4.44 4.52 2brsB1 PRO 85 HB2 0.07 0.04 0.03 -0.04 2.28 2.37 2brsB1 PRO 85 HB3 0.07 0.05 0.02 -0.04 2.02 2.12 2brsB1 PRO 85 HG2 0.08 0.06 0.08 -0.04 2.03 2.22 2brsB1 PRO 85 HG3 0.08 0.02 0.04 -0.04 2.03 2.13 2brsB1 PRO 85 HD2 0.12 0.14 0.23 -0.04 3.68 4.13 2brsB1 PRO 85 HD3 0.10 0.12 0.18 -0.04 3.65 4.01 2brsB1 TRP 86 H 0.20 0.08 0.12 -0.55 7.97 7.82 2brsB1 TRP 86 HA -0.12 0.21 0.89 -0.75 4.62 4.85 2brsB1 TRP 86 HB2 -0.10 0.13 -0.02 -0.04 3.23 3.20 2brsB1 TRP 86 HB3 -0.09 -0.16 0.19 -0.04 3.23 3.14 2brsB1 TRP 86 HD1 -0.11 -0.03 -0.04 -0.04 7.22 7.00 2brsB1 TRP 86 HE1 -0.13 -0.00 -0.05 -0.04 10.20 9.97 2brsB1 TRP 86 HE3 -0.19 0.10 -0.08 -0.04 7.59 7.37 2brsB1 TRP 86 HZ2 -0.27 -0.01 -0.06 -0.04 7.44 7.05 2brsB1 TRP 86 HZ3 -0.76 -0.03 -0.07 -0.04 7.13 6.23 2brsB1 TRP 86 HH2 -2.15 -0.04 -0.09 -0.04 7.19 4.87 2brsB1 SER 87 H 0.17 0.11 0.14 -0.55 8.46 8.34 2brsB1 SER 87 HA -0.21 0.06 0.51 -0.75 4.49 4.09 2brsB1 SER 87 HB2 0.05 0.03 0.13 -0.04 3.95 4.13 2brsB1 SER 87 HB3 0.04 -0.00 0.16 -0.04 3.93 4.08 2brsB1 ARG 88 H -0.18 0.14 0.18 -0.55 8.46 8.05 2brsB1 ARG 88 HA -0.03 -0.02 0.29 -0.75 4.34 3.82 2brsB1 ARG 88 HB2 0.02 0.20 0.21 -0.04 1.90 2.29 2brsB1 ARG 88 HB3 0.05 -0.03 0.14 -0.04 1.80 1.91 2brsB1 ARG 88 HG2 -0.01 -0.07 -0.69 -0.04 1.67 0.86 2brsB1 ARG 88 HG3 0.01 0.02 -0.11 -0.04 1.67 1.55 2brsB1 ARG 88 HD2 0.02 0.02 -0.02 -0.04 3.22 3.19 2brsB1 ARG 88 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.15 2brsB1 GLY 89 H -0.28 0.40 -0.23 -0.55 8.43 7.78 2brsB1 GLY 89 HA2 -0.06 0.11 0.46 -0.51 4.01 4.01 2brsB1 GLY 89 HA3 -0.17 0.20 0.05 -0.51 4.01 3.58 2brsB1 GLY 90 H -0.37 0.03 -0.12 -0.55 8.43 7.42 2brsB1 GLY 90 HA2 -0.37 -0.05 0.15 -0.51 4.01 3.23 2brsB1 GLY 90 HA3 -0.42 0.13 0.25 -0.51 4.01 3.47 2brsB1 HIS 91 H -0.02 0.02 0.23 -0.55 8.41 8.10 2brsB1 HIS 91 HA -0.34 0.26 1.07 -0.75 4.63 4.87 2brsB1 HIS 91 HB2 -0.23 -0.10 0.19 -0.04 3.26 3.08 2brsB1 HIS 91 HB3 -0.29 0.19 0.34 -0.04 3.20 3.40 2brsB1 HIS 91 HD2 -0.23 0.25 0.06 -0.04 6.97 7.01 2brsB1 HIS 91 HE1 -0.13 -0.04 -0.04 -0.04 7.75 7.49 2brsB1 CYS 92 H -0.10 0.44 0.20 -0.55 8.50 8.49 2brsB1 CYS 92 HA -0.41 0.24 1.05 -0.75 4.58 4.70 2brsB1 CYS 92 HB2 -0.17 0.03 0.02 -0.04 2.97 2.81 2brsB1 CYS 92 HB3 -0.73 0.11 0.08 -0.04 2.97 2.38 2brsB1 VAL 93 H 0.08 0.51 0.24 -0.55 8.24 8.52 2brsB1 VAL 93 HA 0.33 0.30 0.99 -0.75 4.13 4.99 2brsB1 VAL 93 HB 0.15 -0.12 0.08 -0.04 2.12 2.19 2brsB1 VAL 93 HG13 -0.00 0.00 -0.20 -0.04 0.97 0.73 2brsB1 VAL 93 HG23 0.28 0.01 -0.32 -0.04 0.95 0.88 2brsB1 ALA 94 H 0.30 0.54 0.29 -0.55 8.40 8.97 2brsB1 ALA 94 HA 0.23 0.19 1.03 -0.75 4.34 5.03 2brsB1 ALA 94 HB3 -0.05 0.01 -0.17 -0.04 1.41 1.15 2brsB1 LEU 95 H 0.03 0.61 0.24 -0.55 8.37 8.70 2brsB1 LEU 95 HA 0.16 0.19 0.76 -0.75 4.35 4.71 2brsB1 LEU 95 HB2 -0.19 -0.08 -0.14 -0.04 1.64 1.19 2brsB1 LEU 95 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 2brsB1 LEU 95 HG 0.24 0.14 -0.26 -0.04 1.64 1.71 2brsB1 LEU 95 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.74 2brsB1 LEU 95 HD23 0.04 -0.02 -0.61 -0.04 0.89 0.26 2brsB1 CYS 96 H 0.26 0.79 0.13 -0.55 8.50 9.14 2brsB1 CYS 96 HA 0.10 0.19 0.81 -0.75 4.58 4.92 2brsB1 CYS 96 HB2 0.28 -0.08 0.24 -0.04 2.97 3.37 2brsB1 CYS 96 HB3 0.17 -0.02 0.14 -0.04 2.97 3.21 2brsB1 THR 97 H 0.06 0.41 0.05 -0.55 8.28 8.25 2brsB1 THR 97 HA 0.03 0.01 0.15 -0.75 4.39 3.83 2brsB1 THR 97 HB 0.02 0.12 -0.04 -0.04 4.32 4.38 2brsB1 THR 97 HG23 0.01 -0.00 -0.28 -0.04 1.22 0.90 2brsB1 ARG 98 H 0.11 0.10 -0.31 -0.55 8.46 7.81 2brsB1 ARG 98 HA 0.08 0.21 0.94 -0.75 4.34 4.82 2brsB1 ARG 98 HB2 0.15 -0.03 -0.05 -0.04 1.90 1.93 2brsB1 ARG 98 HB3 0.09 0.05 0.07 -0.04 1.80 1.97 2brsB1 ARG 98 HG2 0.11 -0.04 0.08 -0.04 1.67 1.78 2brsB1 ARG 98 HG3 0.09 -0.01 0.02 -0.04 1.67 1.72 2brsB1 ARG 98 HD2 0.05 0.06 -0.06 -0.04 3.22 3.23 2brsB1 ARG 98 HD3 0.06 -0.09 -0.20 -0.04 3.22 2.94 2brsB1 GLY 99 H 0.12 0.19 0.06 -0.55 8.43 8.26 2brsB1 GLY 99 HA2 0.13 0.00 0.36 -0.51 4.01 3.99 2brsB1 GLY 99 HA3 0.33 0.05 0.40 -0.51 4.01 4.29 2brsB1 GLY 100 H 0.14 0.50 -0.96 -0.55 8.43 7.56 2brsB1 GLY 100 HA2 0.13 0.16 0.13 -0.51 4.01 3.92 2brsB1 GLY 100 HA3 0.03 0.00 0.40 -0.51 4.01 3.94 2brsB1 TYR 101 H 0.34 0.15 -0.06 -0.55 8.29 8.17 2brsB1 TYR 101 HA 0.21 0.26 0.52 -0.75 4.56 4.80 2brsB1 TYR 101 HB2 0.16 -0.02 0.06 -0.04 3.06 3.22 2brsB1 TYR 101 HB3 0.07 -0.02 -0.02 -0.04 2.98 2.97 2brsB1 TYR 101 HD2 -0.14 0.13 -0.07 -0.04 7.15 7.03 2brsB1 TYR 101 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.76 2brsB1 TRP 102 H 0.30 0.53 0.34 -0.55 7.97 8.59 2brsB1 TRP 102 HA 0.16 0.33 0.92 -0.75 4.62 5.28 2brsB1 TRP 102 HB2 -0.45 -0.15 -0.13 -0.04 3.23 2.46 2brsB1 TRP 102 HB3 -0.19 0.02 -0.03 -0.04 3.23 2.98 2brsB1 TRP 102 HD1 0.09 0.11 -0.40 -0.04 7.22 6.98 2brsB1 TRP 102 HE1 0.06 0.05 -0.09 -0.04 10.20 10.18 2brsB1 TRP 102 HE3 -1.08 0.04 -0.10 -0.04 7.59 6.41 2brsB1 TRP 102 HZ2 0.17 -0.03 -0.17 -0.04 7.44 7.37 2brsB1 TRP 102 HZ3 -0.61 0.09 0.04 -0.04 7.13 6.61 2brsB1 TRP 102 HH2 0.12 0.22 -0.07 -0.04 7.19 7.42 2brsB1 ARG 103 H 0.45 0.57 0.33 -0.55 8.46 9.26 2brsB1 ARG 103 HA 0.68 0.09 0.80 -0.75 4.34 5.15 2brsB1 ARG 103 HB2 0.25 -0.02 -0.03 -0.04 1.90 2.06 2brsB1 ARG 103 HB3 0.26 0.15 0.07 -0.04 1.80 2.23 2brsB1 ARG 103 HG2 0.32 0.03 -0.08 -0.04 1.67 1.89 2brsB1 ARG 103 HG3 0.30 -0.03 -0.41 -0.04 1.67 1.49 2brsB1 ARG 103 HD2 0.17 0.02 0.01 -0.04 3.22 3.38 2brsB1 ARG 103 HD3 0.16 -0.03 -0.05 -0.04 3.22 3.25 2brsB1 ARG 104 H 0.31 0.15 0.12 -0.55 8.46 8.49 2brsB1 ARG 104 HA 0.15 0.09 0.47 -0.75 4.34 4.29 2brsB1 ARG 104 HB2 -0.18 0.08 0.05 -0.04 1.90 1.81 2brsB1 ARG 104 HB3 -0.31 0.04 -0.23 -0.04 1.80 1.26 2brsB1 ARG 104 HG2 -0.50 -0.02 -0.08 -0.04 1.67 1.03 2brsB1 ARG 104 HG3 -0.55 -0.08 -0.02 -0.04 1.67 0.97 2brsB1 ARG 104 HD2 -2.54 -0.08 -0.03 -0.04 3.22 0.53 2brsB1 ARG 104 HD3 -1.45 0.05 0.08 -0.04 3.22 1.86 2brsB1 ALA 105 H 0.06 0.44 0.23 -0.55 8.40 8.58 2brsB1 ALA 105 HA 0.02 0.24 0.65 -0.75 4.34 4.49 2brsB1 ALA 105 HB3 0.20 0.01 -0.17 -0.04 1.41 1.41 2brsB1 HIS 106 H 0.14 0.23 0.17 -0.55 8.41 8.41 2brsB1 HIS 106 HA 0.10 -0.13 0.66 -0.75 4.63 4.51 2brsB1 HIS 106 HB2 0.11 0.04 0.19 -0.04 3.26 3.56 2brsB1 HIS 106 HB3 0.08 -0.07 0.08 -0.04 3.20 3.25 2brsB1 HIS 106 HD2 0.05 0.03 0.05 -0.04 6.97 7.05 2brsB1 HIS 106 HE1 0.02 0.02 -0.15 -0.04 7.75 7.59 2brsB1 CYS 107 H 0.08 0.07 0.31 -0.55 8.50 8.40 2brsB1 CYS 107 HA -0.01 0.15 0.42 -0.75 4.58 4.39 2brsB1 CYS 107 HB2 -0.07 0.00 0.16 -0.04 2.97 3.02 2brsB1 CYS 107 HB3 -0.18 -0.03 0.12 -0.04 2.97 2.84 2brsB1 LEU 108 H 0.15 0.05 -0.18 -0.55 8.37 7.84 2brsB1 LEU 108 HA 0.12 0.04 0.60 -0.75 4.35 4.34 2brsB1 LEU 108 HB2 0.08 -0.00 0.03 -0.04 1.64 1.71 2brsB1 LEU 108 HB3 0.07 0.04 0.08 -0.04 1.64 1.79 2brsB1 LEU 108 HG 0.03 -0.09 0.02 -0.04 1.64 1.55 2brsB1 LEU 108 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2brsB1 LEU 108 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2brsB1 ARG 109 H 0.33 0.31 -0.32 -0.55 8.46 8.23 2brsB1 ARG 109 HA 0.15 -0.01 0.40 -0.75 4.34 4.13 2brsB1 ARG 109 HB2 0.18 -0.10 0.10 -0.04 1.90 2.04 2brsB1 ARG 109 HB3 0.31 0.16 0.04 -0.04 1.80 2.27 2brsB1 ARG 109 HG2 -0.07 0.09 -0.36 -0.04 1.67 1.29 2brsB1 ARG 109 HG3 0.04 -0.05 0.04 -0.04 1.67 1.65 2brsB1 ARG 109 HD2 0.04 -0.05 0.01 -0.04 3.22 3.17 2brsB1 ARG 109 HD3 -0.08 -0.02 -0.07 -0.04 3.22 3.01 2brsB1 ARG 110 H 0.10 0.09 0.13 -0.55 8.46 8.23 2brsB1 ARG 110 HA 0.26 0.25 0.34 -0.75 4.34 4.44 2brsB1 ARG 110 HB2 0.08 -0.02 0.02 -0.04 1.90 1.94 2brsB1 ARG 110 HB3 0.12 -0.00 -0.34 -0.04 1.80 1.53 2brsB1 ARG 110 HG2 0.13 -0.00 -0.22 -0.04 1.67 1.54 2brsB1 ARG 110 HG3 0.10 -0.01 -0.01 -0.04 1.67 1.70 2brsB1 ARG 110 HD2 0.09 0.07 -0.07 -0.04 3.22 3.27 2brsB1 ARG 110 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.21 2brsB1 LEU 111 H 0.21 0.66 0.38 -0.55 8.37 9.08 2brsB1 LEU 111 HA -0.03 0.08 0.69 -0.75 4.35 4.34 2brsB1 LEU 111 HB2 -0.78 -0.01 -0.02 -0.04 1.64 0.79 2brsB1 LEU 111 HB3 -0.28 0.15 0.18 -0.04 1.64 1.64 2brsB1 LEU 111 HG -0.49 -0.10 -0.75 -0.04 1.64 0.27 2brsB1 LEU 111 HD13 -1.26 -0.02 -0.30 -0.04 0.93 -0.70 2brsB1 LEU 111 HD23 -0.18 0.07 0.03 -0.04 0.89 0.77 2brsB1 PRO 112 HA 0.19 0.41 0.52 -0.51 4.44 5.06 2brsB1 PRO 112 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 2brsB1 PRO 112 HB3 -0.01 0.05 0.17 -0.04 2.02 2.19 2brsB1 PRO 112 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 2brsB1 PRO 112 HG3 0.03 0.07 0.01 -0.04 2.03 2.10 2brsB1 PRO 112 HD2 -0.05 0.34 0.36 -0.04 3.68 4.29 2brsB1 PRO 112 HD3 -0.01 0.06 0.27 -0.04 3.65 3.93 2brsB1 PHE 113 H -0.22 0.45 0.40 -0.55 8.34 8.41 2brsB1 PHE 113 HA 0.09 0.04 0.63 -0.75 4.62 4.63 2brsB1 PHE 113 HB2 0.14 0.02 0.05 -0.04 3.15 3.32 2brsB1 PHE 113 HB3 0.32 0.10 -0.02 -0.04 3.06 3.41 2brsB1 PHE 113 HD2 0.10 0.10 -0.25 -0.04 7.28 7.19 2brsB1 PHE 113 HE2 0.10 0.03 -0.13 -0.04 7.38 7.35 2brsB1 PHE 113 HZ 0.11 -0.04 -0.09 -0.04 7.32 7.26 2brsB1 ILE 114 H 0.21 0.50 0.27 -0.55 8.25 8.68 2brsB1 ILE 114 HA -0.04 0.32 1.13 -0.75 4.18 4.84 2brsB1 ILE 114 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 2brsB1 ILE 114 HG12 0.00 -0.04 -0.16 -0.04 1.49 1.25 2brsB1 ILE 114 HG13 -0.09 -0.01 -0.11 -0.04 1.21 0.95 2brsB1 ILE 114 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.65 2brsB1 ILE 114 HD13 -0.04 0.02 -0.19 -0.04 0.88 0.63 2brsB1 CYS 115 H -0.07 0.64 0.36 -0.55 8.50 8.88 2brsB1 CYS 115 HA 0.05 0.17 0.90 -0.75 4.58 4.95 2brsB1 CYS 115 HB2 -0.26 -0.01 -0.02 -0.04 2.97 2.65 2brsB1 CYS 115 HB3 -0.02 0.10 -0.07 -0.04 2.97 2.94 2brsB1 SER 116 H 0.02 0.71 0.32 -0.55 8.46 8.97 2brsB1 SER 116 HA 0.06 0.15 1.09 -0.75 4.49 5.04 2brsB1 SER 116 HB2 -0.03 0.10 0.10 -0.04 3.95 4.08 2brsB1 SER 116 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.81 2brsB1 TYR 117 H -0.17 0.51 0.10 -0.55 8.29 8.18 2brsB1 TYR 117 HA -0.02 0.17 0.49 -0.75 4.56 4.45 2brsB1 TYR 117 HB2 0.00 0.23 -0.03 -0.04 3.06 3.23 2brsB1 TYR 117 HB3 -0.02 -0.06 -0.42 -0.04 2.98 2.45 2brsB1 TYR 117 HD2 -0.06 -0.01 -0.16 -0.04 7.15 6.88 2brsB1 TYR 117 HE2 -0.08 -0.01 -0.11 -0.04 6.85 6.62