============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 14 1.000 -31.043 -14.899 -56.263 -99.200 -91.000 PHE 18 1.000 -33.848 -25.882 -55.323 -99.200 -91.000 PHE 20 1.000 -31.525 -29.573 -56.711 -99.200 -91.000 PHE 21 1.000 -30.179 -33.913 -58.779 -99.200 -91.000 PHE 23 1.000 -36.197 -31.670 -65.796 -99.200 -91.000 HIS 40 0.900 -34.293 -43.883 -35.865 -99.200 -91.000 PHE 41 1.000 -35.530 -44.154 -31.210 -99.200 -91.000 TYR 51 0.840 -20.062 -23.888 -43.884 -99.200 -91.000 PHE 63 1.000 -26.179 -19.776 -70.088 -99.200 -91.000 TRP 71 1.040 -31.416 -12.971 -77.375 -99.200 -91.000 TRP6 71 1.020 -30.398 -14.668 -78.702 -99.200 -91.000 HIS 76 0.900 -38.470 -9.804 -79.583 -99.200 -91.000 TYR 80 0.840 -39.005 -20.906 -80.815 -99.200 -91.000 TYR 81 0.840 -46.417 -20.285 -79.841 -99.200 -91.000 TYR 90 0.840 -48.774 -13.468 -82.477 -99.200 -91.000 PHE 94 1.000 -48.580 -8.351 -73.295 -99.200 -91.000 PHE 95 1.000 -39.993 -4.082 -74.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wsfG1 PRO 4 HA 0.02 -0.02 0.20 -0.51 4.44 4.13 2wsfG1 PRO 4 HB2 0.01 -0.09 0.08 -0.04 2.28 2.24 2wsfG1 PRO 4 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 2wsfG1 PRO 4 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 2wsfG1 PRO 4 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 2wsfG1 PRO 4 HD2 0.01 -0.00 0.04 -0.04 3.68 3.69 2wsfG1 PRO 4 HD3 0.01 0.02 0.03 -0.04 3.65 3.67 2wsfG1 SER 5 H 0.02 0.13 0.06 -0.55 8.46 8.12 2wsfG1 SER 5 HA 0.02 0.04 0.35 -0.75 4.49 4.14 2wsfG1 SER 5 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 2wsfG1 SER 5 HB3 0.02 0.03 -0.13 -0.04 3.93 3.81 2wsfG1 LEU 6 H 0.02 0.23 0.20 -0.55 8.37 8.27 2wsfG1 LEU 6 HA 0.03 0.09 0.71 -0.75 4.35 4.42 2wsfG1 LEU 6 HB2 0.02 0.06 0.24 -0.04 1.64 1.92 2wsfG1 LEU 6 HB3 0.02 -0.14 0.17 -0.04 1.64 1.65 2wsfG1 LEU 6 HG 0.03 0.00 0.05 -0.04 1.64 1.68 2wsfG1 LEU 6 HD13 0.02 0.04 0.03 -0.04 0.93 0.98 2wsfG1 LEU 6 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 2wsfG1 VAL 7 H 0.03 0.36 0.13 -0.55 8.24 8.21 2wsfG1 VAL 7 HA 0.02 0.15 0.51 -0.75 4.13 4.05 2wsfG1 VAL 7 HB 0.02 0.05 0.06 -0.04 2.12 2.21 2wsfG1 VAL 7 HG13 0.03 0.06 0.07 -0.04 0.97 1.08 2wsfG1 VAL 7 HG23 0.03 -0.02 0.01 -0.04 0.95 0.93 2wsfG1 ILE 8 H 0.02 0.22 0.09 -0.55 8.25 8.03 2wsfG1 ILE 8 HA 0.01 -0.06 0.60 -0.75 4.18 3.97 2wsfG1 ILE 8 HB 0.01 0.07 0.08 -0.04 1.89 2.00 2wsfG1 ILE 8 HG12 -0.02 0.08 -0.05 -0.04 1.49 1.46 2wsfG1 ILE 8 HG13 -0.01 0.02 0.13 -0.04 1.21 1.31 2wsfG1 ILE 8 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 2wsfG1 ILE 8 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.74 2wsfG1 SER 9 H 0.02 -0.02 -1.16 -0.55 8.46 6.75 2wsfG1 SER 9 HA 0.01 0.15 0.66 -0.75 4.49 4.55 2wsfG1 SER 9 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 2wsfG1 SER 9 HB3 0.02 -0.16 0.13 -0.04 3.93 3.88 2wsfG1 LEU 10 H 0.02 0.40 -0.14 -0.55 8.37 8.09 2wsfG1 LEU 10 HA 0.03 0.19 0.84 -0.75 4.35 4.65 2wsfG1 LEU 10 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 2wsfG1 LEU 10 HB3 0.04 0.02 0.00 -0.04 1.64 1.66 2wsfG1 LEU 10 HG 0.04 0.03 -0.06 -0.04 1.64 1.61 2wsfG1 LEU 10 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 2wsfG1 LEU 10 HD23 0.10 -0.03 0.04 -0.04 0.89 0.97 2wsfG1 SER 11 H 0.02 0.28 0.13 -0.55 8.46 8.34 2wsfG1 SER 11 HA 0.03 0.08 0.70 -0.75 4.49 4.54 2wsfG1 SER 11 HB2 0.01 0.04 0.07 -0.04 3.95 4.04 2wsfG1 SER 11 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2wsfG1 THR 12 H 0.00 0.07 -0.32 -0.55 8.28 7.49 2wsfG1 THR 12 HA -0.02 0.09 0.39 -0.75 4.39 4.10 2wsfG1 THR 12 HB -0.03 0.10 -0.04 -0.04 4.32 4.32 2wsfG1 THR 12 HG23 -0.04 -0.03 0.03 -0.04 1.22 1.14 2wsfG1 GLY 13 H 0.01 0.09 -0.29 -0.55 8.43 7.69 2wsfG1 GLY 13 HA2 -0.05 0.03 0.28 -0.51 4.01 3.75 2wsfG1 GLY 13 HA3 0.06 0.04 0.33 -0.51 4.01 3.93 2wsfG1 LEU 14 H 0.09 0.65 0.12 -0.55 8.37 8.68 2wsfG1 LEU 14 HA 0.50 0.09 0.50 -0.75 4.35 4.69 2wsfG1 LEU 14 HB2 0.10 0.03 0.12 -0.04 1.64 1.86 2wsfG1 LEU 14 HB3 0.08 0.02 0.09 -0.04 1.64 1.79 2wsfG1 LEU 14 HG 0.17 -0.09 0.15 -0.04 1.64 1.82 2wsfG1 LEU 14 HD13 -0.08 0.01 0.06 -0.04 0.93 0.88 2wsfG1 LEU 14 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2wsfG1 SER 15 H 0.06 0.44 -0.18 -0.55 8.46 8.22 2wsfG1 SER 15 HA 0.08 -0.11 0.71 -0.75 4.49 4.42 2wsfG1 SER 15 HB2 0.05 -0.05 0.04 -0.04 3.95 3.95 2wsfG1 SER 15 HB3 0.03 0.15 0.09 -0.04 3.93 4.15 2wsfG1 LEU 16 H -0.05 0.28 -0.84 -0.55 8.37 7.22 2wsfG1 LEU 16 HA -0.21 -0.02 0.58 -0.75 4.35 3.95 2wsfG1 LEU 16 HB2 -1.18 0.04 0.31 -0.04 1.64 0.77 2wsfG1 LEU 16 HB3 -0.78 -0.12 0.06 -0.04 1.64 0.77 2wsfG1 LEU 16 HG -0.21 -0.10 0.29 -0.04 1.64 1.58 2wsfG1 LEU 16 HD13 -0.38 -0.03 0.05 -0.04 0.93 0.53 2wsfG1 LEU 16 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.60 2wsfG1 PHE 17 H 0.17 0.48 0.04 -0.55 8.34 8.48 2wsfG1 PHE 17 HA 0.02 0.06 -0.04 -0.75 4.62 3.91 2wsfG1 PHE 17 HB2 0.02 0.05 0.10 -0.04 3.15 3.28 2wsfG1 PHE 17 HB3 0.03 -0.01 0.05 -0.04 3.06 3.08 2wsfG1 PHE 17 HD2 0.00 0.10 0.18 -0.04 7.28 7.52 2wsfG1 PHE 17 HE2 -0.00 -0.03 -0.07 -0.04 7.38 7.23 2wsfG1 PHE 17 HZ -0.00 -0.03 0.00 -0.04 7.32 7.25 2wsfG1 LEU 18 H 0.18 0.36 0.15 -0.55 8.37 8.51 2wsfG1 LEU 18 HA 0.22 0.17 0.59 -0.75 4.35 4.57 2wsfG1 LEU 18 HB2 0.09 0.01 0.16 -0.04 1.64 1.87 2wsfG1 LEU 18 HB3 0.08 0.03 0.11 -0.04 1.64 1.81 2wsfG1 LEU 18 HG 0.10 -0.02 0.08 -0.04 1.64 1.76 2wsfG1 LEU 18 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2wsfG1 LEU 18 HD23 0.11 -0.04 0.00 -0.04 0.89 0.92 2wsfG1 GLY 19 H 0.09 0.28 -0.47 -0.55 8.43 7.78 2wsfG1 GLY 19 HA2 0.10 0.04 0.89 -0.51 4.01 4.52 2wsfG1 GLY 19 HA3 0.05 0.22 0.27 -0.51 4.01 4.04 2wsfG1 ARG 20 H 0.04 0.27 0.03 -0.55 8.46 8.25 2wsfG1 ARG 20 HA -0.03 0.04 0.50 -0.75 4.34 4.10 2wsfG1 ARG 20 HB2 0.10 0.29 0.30 -0.04 1.90 2.56 2wsfG1 ARG 20 HB3 0.06 -0.05 0.00 -0.04 1.80 1.77 2wsfG1 ARG 20 HG2 -0.01 0.09 0.05 -0.04 1.67 1.76 2wsfG1 ARG 20 HG3 0.04 -0.03 0.02 -0.04 1.67 1.65 2wsfG1 ARG 20 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2wsfG1 ARG 20 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.06 2wsfG1 PHE 21 H 0.17 -0.15 -1.10 -0.55 8.34 6.71 2wsfG1 PHE 21 HA 0.07 0.31 0.28 -0.75 4.62 4.53 2wsfG1 PHE 21 HB2 -0.01 -0.07 0.04 -0.04 3.15 3.07 2wsfG1 PHE 21 HB3 0.01 0.00 0.07 -0.04 3.06 3.10 2wsfG1 PHE 21 HD2 -0.05 -0.03 -0.08 -0.04 7.28 7.08 2wsfG1 PHE 21 HE2 -0.32 -0.04 -0.02 -0.04 7.38 6.96 2wsfG1 PHE 21 HZ -0.72 -0.01 -0.01 -0.04 7.32 6.55 2wsfG1 VAL 22 H 0.11 0.02 0.18 -0.55 8.24 8.00 2wsfG1 VAL 22 HA 0.12 0.01 0.48 -0.75 4.13 3.98 2wsfG1 VAL 22 HB 0.11 -0.02 0.15 -0.04 2.12 2.32 2wsfG1 VAL 22 HG13 0.10 -0.02 0.12 -0.04 0.97 1.13 2wsfG1 VAL 22 HG23 0.23 -0.01 0.03 -0.04 0.95 1.16 2wsfG1 PHE 23 H 0.07 0.21 -0.53 -0.55 8.34 7.54 2wsfG1 PHE 23 HA -0.19 -0.02 0.30 -0.75 4.62 3.96 2wsfG1 PHE 23 HB2 -0.79 0.17 0.00 -0.04 3.15 2.50 2wsfG1 PHE 23 HB3 -0.11 -0.13 0.00 -0.04 3.06 2.79 2wsfG1 PHE 23 HD2 -0.15 -0.03 0.02 -0.04 7.28 7.07 2wsfG1 PHE 23 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.17 2wsfG1 PHE 23 HZ -0.12 -0.00 -0.03 -0.04 7.32 7.13 2wsfG1 PHE 24 H 0.22 0.11 0.02 -0.55 8.34 8.14 2wsfG1 PHE 24 HA -0.25 0.12 0.67 -0.75 4.62 4.40 2wsfG1 PHE 24 HB2 -1.76 -0.01 -0.02 -0.04 3.15 1.32 2wsfG1 PHE 24 HB3 -0.29 0.03 -0.09 -0.04 3.06 2.68 2wsfG1 PHE 24 HD2 -0.28 -0.01 -0.01 -0.04 7.28 6.93 2wsfG1 PHE 24 HE2 -0.12 -0.04 0.06 -0.04 7.38 7.24 2wsfG1 PHE 24 HZ -0.11 -0.05 0.08 -0.04 7.32 7.20 2wsfG1 ASN 25 H -0.00 0.17 0.05 -0.55 8.53 8.20 2wsfG1 ASN 25 HA -0.07 0.00 0.46 -0.75 4.76 4.40 2wsfG1 ASN 25 HB2 -0.23 0.00 0.07 -0.04 2.88 2.69 2wsfG1 ASN 25 HB3 -0.13 -0.02 0.12 -0.04 2.79 2.73 2wsfG1 ASN 25 HD21 -1.73 0.02 -0.06 -0.04 7.03 5.22 2wsfG1 ASN 25 HD22 -0.53 -0.03 -0.08 -0.04 7.74 7.06 2wsfG1 PHE 26 H -0.10 -0.00 -0.54 -0.55 8.34 7.15 2wsfG1 PHE 26 HA -0.03 0.13 0.58 -0.75 4.62 4.54 2wsfG1 PHE 26 HB2 0.02 0.05 0.12 -0.04 3.15 3.30 2wsfG1 PHE 26 HB3 -0.01 -0.02 -0.03 -0.04 3.06 2.95 2wsfG1 PHE 26 HD2 0.02 0.09 -0.01 -0.04 7.28 7.33 2wsfG1 PHE 26 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2wsfG1 PHE 26 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.28 2wsfG1 GLN 27 H -0.06 0.08 0.00 -0.55 8.47 7.95 2wsfG1 GLN 27 HA -0.06 0.16 -0.01 -0.75 4.36 3.70 2wsfG1 GLN 27 HB2 0.35 0.02 0.20 -0.04 2.15 2.67 2wsfG1 GLN 27 HB3 0.12 0.01 0.06 -0.04 2.02 2.17 2wsfG1 GLN 27 HG2 0.06 0.01 -0.04 -0.04 2.40 2.39 2wsfG1 GLN 27 HG3 0.14 -0.07 -0.15 -0.04 2.39 2.27 2wsfG1 GLN 27 HE21 0.08 0.01 0.04 -0.04 6.97 7.05 2wsfG1 GLN 27 HE22 0.06 -0.03 0.02 -0.04 7.69 7.70 2wsfG1 ARG 28 H -0.21 0.37 0.14 -0.55 8.46 8.21 2wsfG1 ARG 28 HA -0.14 -0.02 0.25 -0.75 4.34 3.66 2wsfG1 ARG 28 HB2 -0.17 -0.07 0.19 -0.04 1.90 1.81 2wsfG1 ARG 28 HB3 -0.67 0.45 0.65 -0.04 1.80 2.18 2wsfG1 ARG 28 HG2 -0.29 0.00 0.09 -0.04 1.67 1.42 2wsfG1 ARG 28 HG3 -0.15 -0.06 -0.12 -0.04 1.67 1.30 2wsfG1 ARG 28 HD2 -0.12 -0.03 -0.05 -0.04 3.22 2.98 2wsfG1 ARG 28 HD3 -0.16 -0.01 0.01 -0.04 3.22 3.02 2wsfG1 GLU 29 H -0.28 0.38 0.08 -0.55 8.60 8.24 2wsfG1 GLU 29 HA -0.08 0.12 0.68 -0.75 4.29 4.26 2wsfG1 GLU 29 HB2 -0.12 0.07 -0.06 -0.04 2.09 1.94 2wsfG1 GLU 29 HB3 -0.06 -0.16 0.13 -0.04 1.99 1.86 2wsfG1 GLU 29 HG2 -0.08 0.03 -0.57 -0.04 2.34 1.68 2wsfG1 GLU 29 HG3 -0.06 0.01 -0.11 -0.04 2.34 2.14 2wsfG1 ASN 30 H -0.05 0.07 0.10 -0.55 8.53 8.10 2wsfG1 ASN 30 HA -0.05 0.10 0.36 -0.75 4.76 4.41 2wsfG1 ASN 30 HB2 -0.02 -0.06 0.17 -0.04 2.88 2.93 2wsfG1 ASN 30 HB3 -0.02 0.00 0.14 -0.04 2.79 2.87 2wsfG1 ASN 30 HD21 -0.01 0.05 -0.22 -0.04 7.03 6.81 2wsfG1 ASN 30 HD22 -0.02 0.22 -0.42 -0.04 7.74 7.48 2wsfG1 MET 31 H -0.02 0.10 0.15 -0.55 8.47 8.15 2wsfG1 MET 31 HA 0.01 0.05 0.52 -0.75 4.52 4.35 2wsfG1 MET 31 HB2 -0.00 -0.01 0.15 -0.04 2.15 2.25 2wsfG1 MET 31 HB3 0.01 -0.02 -0.14 -0.04 2.03 1.84 2wsfG1 MET 31 HG2 0.01 0.03 0.15 -0.04 2.63 2.77 2wsfG1 MET 31 HG3 0.00 0.04 0.08 -0.04 2.56 2.64 2wsfG1 MET 31 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 2wsfG1 ALA 32 H 0.06 0.14 0.10 -0.55 8.40 8.15 2wsfG1 ALA 32 HA 0.09 0.05 0.24 -0.75 4.34 3.96 2wsfG1 ALA 32 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.26 2wsfG1 LYS 33 H 0.10 0.04 -0.11 -0.55 8.42 7.90 2wsfG1 LYS 33 HA 0.04 0.01 0.17 -0.75 4.32 3.78 2wsfG1 LYS 33 HB2 0.11 -0.08 0.03 -0.04 1.87 1.89 2wsfG1 LYS 33 HB3 0.07 0.06 0.27 -0.04 1.79 2.14 2wsfG1 LYS 33 HG2 0.15 -0.04 0.02 -0.04 1.46 1.55 2wsfG1 LYS 33 HG3 0.07 -0.01 0.03 -0.04 1.46 1.52 2wsfG1 LYS 33 HD2 0.14 -0.06 -0.00 -0.04 1.69 1.73 2wsfG1 LYS 33 HD3 0.13 -0.02 -0.02 -0.04 1.68 1.72 2wsfG1 LYS 33 HE2 -0.05 -0.08 -0.08 -0.04 2.99 2.74 2wsfG1 LYS 33 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 2wsfG1 GLN 34 H 0.01 0.83 -0.20 -0.55 8.47 8.56 2wsfG1 GLN 34 HA 0.01 -0.17 0.04 -0.75 4.36 3.48 2wsfG1 GLN 34 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 2wsfG1 GLN 34 HB3 -0.00 -0.12 0.00 -0.04 2.02 1.86 2wsfG1 GLN 34 HG2 0.01 0.36 0.20 -0.04 2.40 2.93 2wsfG1 GLN 34 HG3 0.00 -0.02 -0.05 -0.04 2.39 2.28 2wsfG1 GLN 34 HE21 -0.01 -0.05 -0.05 -0.04 6.97 6.81 2wsfG1 GLN 34 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 2wsfG1 VAL 35 H 0.01 -0.06 -0.10 -0.55 8.24 7.55 2wsfG1 VAL 35 HA 0.02 -0.02 0.39 -0.75 4.13 3.76 2wsfG1 VAL 35 HB 0.01 0.01 0.04 -0.04 2.12 2.13 2wsfG1 VAL 35 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 2wsfG1 VAL 35 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2wsfG1 PRO 36 HA 0.01 0.15 0.83 -0.51 4.44 4.92 2wsfG1 PRO 36 HB2 0.02 -0.10 0.14 -0.04 2.28 2.30 2wsfG1 PRO 36 HB3 0.02 -0.01 0.13 -0.04 2.02 2.13 2wsfG1 PRO 36 HG2 0.04 -0.08 0.12 -0.04 2.03 2.06 2wsfG1 PRO 36 HG3 0.03 0.24 0.16 -0.04 2.03 2.42 2wsfG1 PRO 36 HD2 0.03 -0.22 0.24 -0.04 3.68 3.69 2wsfG1 PRO 36 HD3 0.03 0.49 0.02 -0.04 3.65 4.14 2wsfG1 GLU 37 H 0.02 -0.10 0.11 -0.55 8.60 8.08 2wsfG1 GLU 37 HA 0.01 0.17 0.23 -0.75 4.29 3.95 2wsfG1 GLU 37 HB2 0.03 0.02 0.01 -0.04 2.09 2.11 2wsfG1 GLU 37 HB3 0.03 0.01 -0.08 -0.04 1.99 1.92 2wsfG1 GLU 37 HG2 0.02 -0.00 -0.30 -0.04 2.34 2.02 2wsfG1 GLU 37 HG3 0.04 0.04 -0.09 -0.04 2.34 2.28 2wsfG1 GLN 38 H 0.02 -0.14 0.10 -0.55 8.47 7.90 2wsfG1 GLN 38 HA 0.01 0.05 0.49 -0.75 4.36 4.16 2wsfG1 GLN 38 HB2 0.01 -0.07 0.13 -0.04 2.15 2.18 2wsfG1 GLN 38 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2wsfG1 GLN 38 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 2wsfG1 GLN 38 HG3 0.01 0.04 0.10 -0.04 2.39 2.50 2wsfG1 GLN 38 HE21 0.02 0.03 0.02 -0.04 6.97 7.01 2wsfG1 GLN 38 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 2wsfG1 ASN 39 H 0.01 -0.00 -0.01 -0.55 8.53 7.98 2wsfG1 ASN 39 HA 0.01 0.37 1.16 -0.75 4.76 5.55 2wsfG1 ASN 39 HB2 0.01 -0.08 0.07 -0.04 2.88 2.83 2wsfG1 ASN 39 HB3 0.01 -0.03 -0.11 -0.04 2.79 2.62 2wsfG1 ASN 39 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 2wsfG1 ASN 39 HD22 0.01 -0.07 -0.24 -0.04 7.74 7.40 2wsfG1 GLY 40 H 0.01 0.01 0.10 -0.55 8.43 8.01 2wsfG1 GLY 40 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2wsfG1 GLY 40 HA3 0.00 0.13 0.02 -0.51 4.01 3.66 2wsfG1 MET 41 H 0.02 0.09 -0.09 -0.55 8.47 7.94 2wsfG1 MET 41 HA 0.04 0.41 0.81 -0.75 4.52 5.02 2wsfG1 MET 41 HB2 0.04 -0.11 0.01 -0.04 2.15 2.05 2wsfG1 MET 41 HB3 0.06 0.02 -0.08 -0.04 2.03 1.99 2wsfG1 MET 41 HG2 0.03 -0.07 -0.08 -0.04 2.63 2.46 2wsfG1 MET 41 HG3 0.03 0.05 -0.07 -0.04 2.56 2.53 2wsfG1 MET 41 HE3 0.01 -0.05 -0.00 -0.04 2.10 2.02 2wsfG1 SER 42 H 0.05 0.29 0.11 -0.55 8.46 8.37 2wsfG1 SER 42 HA 0.02 -0.01 0.12 -0.75 4.49 3.87 2wsfG1 SER 42 HB2 0.09 0.03 0.05 -0.04 3.95 4.08 2wsfG1 SER 42 HB3 0.06 0.09 0.09 -0.04 3.93 4.12 2wsfG1 HIS 43 H 0.09 0.08 0.21 -0.55 8.41 8.25 2wsfG1 HIS 43 HA 0.26 0.17 0.31 -0.75 4.63 4.63 2wsfG1 HIS 43 HB2 -0.45 0.04 0.15 -0.04 3.26 2.95 2wsfG1 HIS 43 HB3 -0.15 0.06 0.20 -0.04 3.20 3.27 2wsfG1 HIS 43 HD2 -0.75 0.05 0.02 -0.04 6.97 6.23 2wsfG1 HIS 43 HE1 -0.05 0.04 0.04 -0.04 7.75 7.74 2wsfG1 PHE 44 H 0.31 0.35 0.23 -0.55 8.34 8.68 2wsfG1 PHE 44 HA -0.06 0.11 0.38 -0.75 4.62 4.30 2wsfG1 PHE 44 HB2 -0.71 -0.02 -0.63 -0.04 3.15 1.75 2wsfG1 PHE 44 HB3 -0.23 0.08 -0.25 -0.04 3.06 2.62 2wsfG1 PHE 44 HD2 -0.01 -0.09 0.09 -0.04 7.28 7.23 2wsfG1 PHE 44 HE2 0.04 0.03 0.02 -0.04 7.38 7.43 2wsfG1 PHE 44 HZ 0.04 0.02 0.01 -0.04 7.32 7.36 2wsfG1 GLU 45 H -0.18 0.17 0.10 -0.55 8.60 8.14 2wsfG1 GLU 45 HA 0.02 0.10 0.64 -0.75 4.29 4.30 2wsfG1 GLU 45 HB2 0.05 0.00 0.08 -0.04 2.09 2.19 2wsfG1 GLU 45 HB3 -0.03 -0.05 0.16 -0.04 1.99 2.03 2wsfG1 GLU 45 HG2 0.16 -0.07 0.10 -0.04 2.34 2.48 2wsfG1 GLU 45 HG3 0.28 0.18 0.14 -0.04 2.34 2.90 2wsfG1 ALA 46 H 0.16 0.21 -0.35 -0.55 8.40 7.88 2wsfG1 ALA 46 HA 0.06 0.08 0.09 -0.75 4.34 3.81 2wsfG1 ALA 46 HB3 0.08 0.04 -0.02 -0.04 1.41 1.47 2wsfG1 GLY 47 H 0.16 0.05 -1.38 -0.55 8.43 6.71 2wsfG1 GLY 47 HA2 0.05 -0.23 0.34 -0.51 4.01 3.67 2wsfG1 GLY 47 HA3 0.05 1.10 0.09 -0.51 4.01 4.74 2wsfG1 ASP 48 H 0.01 0.11 0.09 -0.55 8.40 8.06 2wsfG1 ASP 48 HA 0.00 0.26 0.91 -0.75 4.63 5.04 2wsfG1 ASP 48 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.71 2wsfG1 ASP 48 HB3 -0.01 -0.05 0.20 -0.04 2.70 2.81 2wsfG1 THR 49 H 0.02 0.69 -0.03 -0.55 8.28 8.42 2wsfG1 THR 49 HA 0.01 0.02 0.03 -0.75 4.39 3.70 2wsfG1 THR 49 HB 0.01 -0.19 0.04 -0.04 4.32 4.14 2wsfG1 THR 49 HG23 0.02 0.35 0.22 -0.04 1.22 1.77 2wsfG1 ARG 50 HA 0.02 0.04 -0.27 -0.75 4.34 3.38 2wsfG1 ARG 50 HB2 0.03 -0.04 0.25 -0.04 1.90 2.09 2wsfG1 ARG 50 HB3 0.02 -0.04 0.13 -0.04 1.80 1.87 2wsfG1 ARG 50 HG2 0.02 0.01 0.13 -0.04 1.67 1.79 2wsfG1 ARG 50 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 2wsfG1 ARG 50 HD2 0.04 -0.00 0.04 -0.04 3.22 3.25 2wsfG1 ARG 50 HD3 0.03 0.01 0.06 -0.04 3.22 3.28 2wsfG1 ALA 51 H 0.03 0.02 0.08 -0.55 8.40 7.99 2wsfG1 ALA 51 HA 0.03 -0.04 0.17 -0.75 4.34 3.74 2wsfG1 ALA 51 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2wsfG1 LYS 52 H 0.03 0.19 0.08 -0.55 8.42 8.17 2wsfG1 LYS 52 HA 0.04 0.21 0.64 -0.75 4.32 4.45 2wsfG1 GLU 53 H 0.06 0.25 -0.07 -0.55 8.60 8.30 2wsfG1 GLU 53 HA 0.07 0.10 0.77 -0.75 4.29 4.48 2wsfG1 GLU 53 HB2 0.05 0.00 -0.07 -0.04 2.09 2.03 2wsfG1 GLU 53 HB3 0.05 0.11 -0.36 -0.04 1.99 1.74 2wsfG1 GLU 53 HG2 0.04 -0.00 -0.02 -0.04 2.34 2.32 2wsfG1 GLU 53 HG3 0.03 -0.04 -0.20 -0.04 2.34 2.08 2wsfG1 TYR 54 H 0.18 0.22 0.07 -0.55 8.29 8.22 2wsfG1 TYR 54 HA 0.01 0.11 0.51 -0.75 4.56 4.44 2wsfG1 TYR 54 HB2 0.01 0.01 0.11 -0.04 3.06 3.15 2wsfG1 TYR 54 HB3 0.01 0.02 0.01 -0.04 2.98 2.99 2wsfG1 TYR 54 HD2 0.01 -0.00 0.02 -0.04 7.15 7.13 2wsfG1 TYR 54 HE2 0.00 0.01 0.02 -0.04 6.85 6.84 2wsfG1 VAL 55 H 0.06 -0.02 -0.72 -0.55 8.24 7.01 2wsfG1 VAL 55 HA -0.05 0.21 0.98 -0.75 4.13 4.52 2wsfG1 VAL 55 HB 0.02 0.03 0.17 -0.04 2.12 2.31 2wsfG1 VAL 55 HG13 0.01 0.01 -0.02 -0.04 0.97 0.92 2wsfG1 VAL 55 HG23 0.07 0.00 -0.10 -0.04 0.95 0.88 2wsfG1 SER 56 H -0.05 0.24 -0.25 -0.55 8.46 7.85 2wsfG1 SER 56 HA -0.01 -0.03 0.08 -0.75 4.49 3.78 2wsfG1 SER 56 HB2 0.02 0.25 0.39 -0.04 3.95 4.57 2wsfG1 SER 56 HB3 0.02 0.04 0.09 -0.04 3.93 4.04 2wsfG1 LEU 57 H -0.06 0.17 0.03 -0.55 8.37 7.96 2wsfG1 LEU 57 HA -0.03 0.22 0.76 -0.75 4.35 4.55 2wsfG1 LEU 57 HB2 -0.11 0.00 0.04 -0.04 1.64 1.53 2wsfG1 LEU 57 HB3 -0.09 0.01 0.19 -0.04 1.64 1.70 2wsfG1 LEU 57 HG -0.05 0.03 0.07 -0.04 1.64 1.66 2wsfG1 LEU 57 HD13 -0.10 0.00 0.06 -0.04 0.93 0.85 2wsfG1 LEU 57 HD23 -0.02 0.00 0.10 -0.04 0.89 0.93 2wsfG1 LEU 58 H -0.02 0.12 -0.34 -0.55 8.37 7.58 2wsfG1 LEU 58 HA -0.02 0.23 0.85 -0.75 4.35 4.65 2wsfG1 LEU 58 HB2 -0.02 -0.47 0.24 -0.04 1.64 1.36 2wsfG1 LEU 58 HB3 -0.02 0.10 0.07 -0.04 1.64 1.75 2wsfG1 LEU 58 HG -0.03 -0.25 -0.14 -0.04 1.64 1.18 2wsfG1 LEU 58 HD13 -0.01 0.04 -0.03 -0.04 0.93 0.90 2wsfG1 LEU 58 HD23 -0.02 0.04 -0.08 -0.04 0.89 0.79 2wsfG1 LYS 59 H -0.02 0.17 0.08 -0.55 8.42 8.10 2wsfG1 LYS 59 HA -0.04 0.06 0.43 -0.75 4.32 4.02 2wsfG1 LYS 59 HB2 -0.05 0.05 -0.10 -0.04 1.87 1.73 2wsfG1 LYS 59 HB3 -0.15 0.08 0.01 -0.04 1.79 1.69 2wsfG1 LYS 59 HG2 -0.01 -0.12 -0.09 -0.04 1.46 1.20 2wsfG1 LYS 59 HG3 -0.05 0.09 -0.02 -0.04 1.46 1.44 2wsfG1 LYS 59 HD2 -0.02 0.07 0.05 -0.04 1.69 1.76 2wsfG1 LYS 59 HD3 -0.02 -0.05 0.14 -0.04 1.68 1.71 2wsfG1 LYS 59 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 2wsfG1 LYS 59 HE3 -0.00 -0.11 0.03 -0.04 2.99 2.87 2wsfG1 SER 60 H -0.03 0.52 0.55 -0.55 8.46 8.95 2wsfG1 SER 60 HA -0.03 0.20 0.81 -0.75 4.49 4.71 2wsfG1 SER 60 HB2 -0.07 0.09 -0.10 -0.04 3.95 3.83 2wsfG1 SER 60 HB3 -0.03 0.11 0.02 -0.04 3.93 3.99 2wsfG1 ASN 61 H -0.02 0.54 0.11 -0.55 8.53 8.62 2wsfG1 ASN 61 HA -0.01 0.06 0.40 -0.75 4.76 4.46 2wsfG1 ASN 61 HB2 -0.02 -0.14 -0.06 -0.04 2.88 2.62 2wsfG1 ASN 61 HB3 -0.01 0.03 -0.06 -0.04 2.79 2.71 2wsfG1 ASN 61 HD21 -0.03 1.02 0.57 -0.04 7.03 8.55 2wsfG1 ASN 61 HD22 -0.02 -0.14 0.11 -0.04 7.74 7.64 2wsfG1 ASP 62 H -0.02 -0.08 -0.92 -0.55 8.40 6.84 2wsfG1 ASP 62 HA -0.00 0.14 0.48 -0.75 4.63 4.49 2wsfG1 ASP 62 HB2 -0.02 0.05 -0.05 -0.04 2.71 2.65 2wsfG1 ASP 62 HB3 -0.01 0.01 -0.04 -0.04 2.70 2.61 2wsfG1 PRO 63 HA -0.03 0.10 0.56 -0.51 4.44 4.56 2wsfG1 PRO 63 HB2 -0.02 -0.13 0.31 -0.04 2.28 2.39 2wsfG1 PRO 63 HB3 -0.03 0.05 0.15 -0.04 2.02 2.15 2wsfG1 PRO 63 HG2 -0.03 0.23 0.25 -0.04 2.03 2.44 2wsfG1 PRO 63 HG3 -0.03 0.04 0.11 -0.04 2.03 2.10 2wsfG1 PRO 63 HD2 -0.02 -0.20 0.06 -0.04 3.68 3.48 2wsfG1 PRO 63 HD3 -0.02 0.08 0.04 -0.04 3.65 3.71 2wsfG1 VAL 64 H -0.00 0.20 0.11 -0.55 8.24 8.00 2wsfG1 VAL 64 HA 0.06 -0.01 0.25 -0.75 4.13 3.68 2wsfG1 VAL 64 HB 0.00 0.06 0.11 -0.04 2.12 2.25 2wsfG1 VAL 64 HG13 0.04 -0.00 0.05 -0.04 0.97 1.02 2wsfG1 VAL 64 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2wsfG1 GLY 65 H 0.03 0.39 -1.05 -0.55 8.43 7.25 2wsfG1 GLY 65 HA2 -0.02 0.06 0.66 -0.51 4.01 4.19 2wsfG1 GLY 65 HA3 0.00 0.19 0.23 -0.51 4.01 3.92 2wsfG1 PHE 66 H 0.15 0.30 0.06 -0.55 8.34 8.31 2wsfG1 PHE 66 HA -0.06 0.10 0.68 -0.75 4.62 4.59 2wsfG1 PHE 66 HB2 -0.05 0.21 0.17 -0.04 3.15 3.44 2wsfG1 PHE 66 HB3 -0.04 -0.05 0.03 -0.04 3.06 2.96 2wsfG1 PHE 66 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.14 2wsfG1 PHE 66 HE2 -0.08 0.00 -0.05 -0.04 7.38 7.21 2wsfG1 PHE 66 HZ -0.12 0.00 -0.04 -0.04 7.32 7.12 2wsfG1 ASN 67 H 0.08 0.12 -0.26 -0.55 8.53 7.92 2wsfG1 ASN 67 HA 0.02 -0.02 0.18 -0.75 4.76 4.18 2wsfG1 ASN 67 HB2 0.04 0.01 0.03 -0.04 2.88 2.92 2wsfG1 ASN 67 HB3 -0.01 0.10 -0.08 -0.04 2.79 2.76 2wsfG1 ASN 67 HD21 0.03 -0.03 0.01 -0.04 7.03 6.99 2wsfG1 ASN 67 HD22 -0.01 0.21 -0.35 -0.04 7.74 7.54 2wsfG1 ILE 68 H -0.11 0.12 -0.49 -0.55 8.25 7.23 2wsfG1 ILE 68 HA -0.13 0.17 0.61 -0.75 4.18 4.08 2wsfG1 ILE 68 HB -0.18 0.04 0.07 -0.04 1.89 1.78 2wsfG1 ILE 68 HG12 -0.26 -0.02 0.05 -0.04 1.49 1.21 2wsfG1 ILE 68 HG13 -0.21 -0.00 0.16 -0.04 1.21 1.11 2wsfG1 ILE 68 HG23 -0.17 -0.00 -0.11 -0.04 0.93 0.61 2wsfG1 ILE 68 HD13 -0.13 0.05 -0.07 -0.04 0.88 0.69 2wsfG1 VAL 69 H -0.34 0.42 0.01 -0.55 8.24 7.78 2wsfG1 VAL 69 HA -0.24 -0.01 0.06 -0.75 4.13 3.18 2wsfG1 VAL 69 HB -0.41 0.02 0.13 -0.04 2.12 1.82 2wsfG1 VAL 69 HG13 -1.30 0.06 -0.07 -0.04 0.97 -0.38 2wsfG1 VAL 69 HG23 -0.30 -0.02 0.07 -0.04 0.95 0.65 2wsfG1 ASP 70 H -0.22 0.32 -1.05 -0.55 8.40 6.91 2wsfG1 ASP 70 HA -0.13 0.04 0.31 -0.75 4.63 4.09 2wsfG1 ASP 70 HB2 -0.04 0.13 0.22 -0.04 2.71 2.98 2wsfG1 ASP 70 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.66 2wsfG1 VAL 71 H -0.02 0.16 0.09 -0.55 8.24 7.92 2wsfG1 VAL 71 HA 0.00 -0.01 0.50 -0.75 4.13 3.87 2wsfG1 VAL 71 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 2wsfG1 VAL 71 HG13 -0.01 0.01 0.13 -0.04 0.97 1.06 2wsfG1 VAL 71 HG23 -0.01 0.05 -0.17 -0.04 0.95 0.78 2wsfG1 LEU 72 H -0.07 0.32 -0.24 -0.55 8.37 7.84 2wsfG1 LEU 72 HA -0.05 -0.07 0.14 -0.75 4.35 3.62 2wsfG1 LEU 72 HB2 -0.09 0.09 0.11 -0.04 1.64 1.71 2wsfG1 LEU 72 HB3 -0.13 -0.03 -0.23 -0.04 1.64 1.20 2wsfG1 LEU 72 HG -0.07 -0.10 -0.03 -0.04 1.64 1.41 2wsfG1 LEU 72 HD13 -0.10 0.02 -0.21 -0.04 0.93 0.59 2wsfG1 LEU 72 HD23 -0.11 -0.03 -0.29 -0.04 0.89 0.42 2wsfG1 ALA 73 H -0.13 0.38 -0.63 -0.55 8.40 7.47 2wsfG1 ALA 73 HA -0.08 0.04 0.74 -0.75 4.34 4.29 2wsfG1 ALA 73 HB3 -0.26 -0.00 0.25 -0.04 1.41 1.35 2wsfG1 TRP 74 H -0.09 0.13 0.12 -0.55 7.97 7.58 2wsfG1 TRP 74 HA -0.05 -0.05 0.29 -0.75 4.62 4.06 2wsfG1 TRP 74 HB2 -0.06 0.04 0.04 -0.04 3.23 3.21 2wsfG1 TRP 74 HB3 -0.07 0.01 0.05 -0.04 3.23 3.17 2wsfG1 TRP 74 HD1 -0.01 -0.05 0.09 -0.04 7.22 7.21 2wsfG1 TRP 74 HE1 0.01 -0.00 0.04 -0.04 10.20 10.21 2wsfG1 TRP 74 HE3 -0.05 0.00 0.01 -0.04 7.59 7.51 2wsfG1 TRP 74 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.43 2wsfG1 TRP 74 HZ3 -0.03 -0.00 0.01 -0.04 7.13 7.07 2wsfG1 TRP 74 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.16 2wsfG1 GLY 75 H 0.07 0.73 -0.25 -0.55 8.43 8.43 2wsfG1 GLY 75 HA2 -0.00 -0.03 0.78 -0.51 4.01 4.24 2wsfG1 GLY 75 HA3 0.02 -0.09 0.43 -0.51 4.01 3.86 2wsfG1 SER 76 H -0.00 -0.04 -0.20 -0.55 8.46 7.67 2wsfG1 SER 76 HA -0.05 0.16 0.84 -0.75 4.49 4.69 2wsfG1 SER 76 HB2 -0.04 -0.09 0.14 -0.04 3.95 3.92 2wsfG1 SER 76 HB3 -0.04 -0.11 0.02 -0.04 3.93 3.76 2wsfG1 ILE 77 H -0.04 0.26 0.08 -0.55 8.25 8.00 2wsfG1 ILE 77 HA -0.35 0.16 0.67 -0.75 4.18 3.91 2wsfG1 ILE 77 HB -0.03 0.02 0.03 -0.04 1.89 1.88 2wsfG1 ILE 77 HG12 0.11 0.01 0.02 -0.04 1.49 1.59 2wsfG1 ILE 77 HG13 0.03 0.00 0.15 -0.04 1.21 1.35 2wsfG1 ILE 77 HG23 0.03 0.02 -0.08 -0.04 0.93 0.87 2wsfG1 ILE 77 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.91 2wsfG1 GLY 78 H 0.00 -0.03 -0.29 -0.55 8.43 7.57 2wsfG1 GLY 78 HA2 0.16 0.19 0.60 -0.51 4.01 4.45 2wsfG1 GLY 78 HA3 0.17 -0.00 0.23 -0.51 4.01 3.90 2wsfG1 HIS 79 H -0.12 0.13 -0.63 -0.55 8.41 7.25 2wsfG1 HIS 79 HA -0.08 -0.03 0.23 -0.75 4.63 3.99 2wsfG1 HIS 79 HB2 0.04 -0.01 -0.02 -0.04 3.26 3.24 2wsfG1 HIS 79 HB3 0.09 -0.04 -0.13 -0.04 3.20 3.07 2wsfG1 HIS 79 HD2 0.01 0.00 -0.02 -0.04 6.97 6.92 2wsfG1 HIS 79 HE1 -0.10 -0.05 0.02 -0.04 7.75 7.57 2wsfG1 ILE 80 H -0.05 0.05 -0.16 -0.55 8.25 7.54 2wsfG1 ILE 80 HA -0.05 -0.03 0.45 -0.75 4.18 3.79 2wsfG1 ILE 80 HB -0.03 0.03 -0.07 -0.04 1.89 1.77 2wsfG1 ILE 80 HG12 0.03 0.03 -0.01 -0.04 1.49 1.50 2wsfG1 ILE 80 HG13 -0.00 -0.17 0.02 -0.04 1.21 1.01 2wsfG1 ILE 80 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.88 2wsfG1 ILE 80 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.80 2wsfG1 VAL 81 H -0.04 0.09 0.14 -0.55 8.24 7.88 2wsfG1 VAL 81 HA 0.05 -0.07 0.45 -0.75 4.13 3.80 2wsfG1 VAL 81 HB 0.21 -0.03 -0.01 -0.04 2.12 2.24 2wsfG1 VAL 81 HG13 0.13 0.00 0.02 -0.04 0.97 1.08 2wsfG1 VAL 81 HG23 -0.07 -0.00 -0.16 -0.04 0.95 0.68 2wsfG1 ALA 82 H -0.12 0.14 0.12 -0.55 8.40 8.00 2wsfG1 ALA 82 HA 0.05 0.18 0.81 -0.75 4.34 4.63 2wsfG1 ALA 82 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 2wsfG1 TYR 83 H 0.29 0.01 -0.13 -0.55 8.29 7.91 2wsfG1 TYR 83 HA 0.01 0.15 0.41 -0.75 4.56 4.38 2wsfG1 TYR 83 HB2 -0.01 0.03 0.13 -0.04 3.06 3.17 2wsfG1 TYR 83 HB3 -0.04 -0.08 0.11 -0.04 2.98 2.92 2wsfG1 TYR 83 HD2 0.01 -0.06 0.02 -0.04 7.15 7.08 2wsfG1 TYR 83 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.82 2wsfG1 TYR 84 H 0.04 0.20 -0.73 -0.55 8.29 7.25 2wsfG1 TYR 84 HA -0.51 0.15 0.26 -0.75 4.56 3.71 2wsfG1 TYR 84 HB2 -0.20 0.09 -0.06 -0.04 3.06 2.85 2wsfG1 TYR 84 HB3 -0.22 -0.06 0.08 -0.04 2.98 2.74 2wsfG1 TYR 84 HD2 -0.26 -0.02 -0.06 -0.04 7.15 6.77 2wsfG1 TYR 84 HE2 -0.10 -0.00 -0.12 -0.04 6.85 6.59 2wsfG1 ILE 85 H -0.25 0.03 0.03 -0.55 8.25 7.51 2wsfG1 ILE 85 HA -0.37 -0.12 0.36 -0.75 4.18 3.30 2wsfG1 ILE 85 HB -0.16 0.25 0.31 -0.04 1.89 2.25 2wsfG1 ILE 85 HG12 0.00 0.03 -0.21 -0.04 1.49 1.28 2wsfG1 ILE 85 HG13 -0.00 0.02 -0.00 -0.04 1.21 1.18 2wsfG1 ILE 85 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.71 2wsfG1 ILE 85 HD13 0.14 -0.02 0.06 -0.04 0.88 1.02 2wsfG1 LEU 86 H -0.39 -0.06 0.02 -0.55 8.37 7.40 2wsfG1 LEU 86 HA -0.22 0.07 0.38 -0.75 4.35 3.82 2wsfG1 LEU 86 HB2 -0.54 0.41 -0.20 -0.04 1.64 1.27 2wsfG1 LEU 86 HB3 -0.66 -0.06 -0.18 -0.04 1.64 0.71 2wsfG1 LEU 86 HG -0.06 -0.02 0.10 -0.04 1.64 1.61 2wsfG1 LEU 86 HD13 -0.09 0.00 0.04 -0.04 0.93 0.85 2wsfG1 LEU 86 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 2wsfG1 ALA 87 H -0.12 0.04 0.11 -0.55 8.40 7.88 2wsfG1 ALA 87 HA -0.03 -0.00 0.35 -0.75 4.34 3.91 2wsfG1 ALA 87 HB3 -0.01 0.08 0.18 -0.04 1.41 1.62 2wsfG1 THR 88 H 0.00 0.13 0.10 -0.55 8.28 7.97 2wsfG1 THR 88 HA 0.07 0.22 0.79 -0.75 4.39 4.71 2wsfG1 THR 88 HB 0.09 -0.17 0.12 -0.04 4.32 4.32 2wsfG1 THR 88 HG23 0.19 0.06 0.03 -0.04 1.22 1.46 2wsfG1 ALA 89 H 0.04 0.07 -0.07 -0.55 8.40 7.89 2wsfG1 ALA 89 HA 0.03 0.09 0.44 -0.75 4.34 4.15 2wsfG1 ALA 89 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 2wsfG1 SER 90 H 0.03 0.15 0.04 -0.55 8.46 8.13 2wsfG1 SER 90 HA 0.02 0.12 0.61 -0.75 4.49 4.49 2wsfG1 SER 90 HB2 0.02 0.03 0.08 -0.04 3.95 4.03 2wsfG1 SER 90 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 2wsfG1 ASN 91 H 0.03 0.14 -0.05 -0.55 8.53 8.10 2wsfG1 ASN 91 HA 0.05 -0.10 -0.33 -0.75 4.76 3.62 2wsfG1 ASN 91 HB2 0.04 -0.00 0.05 -0.04 2.88 2.93 2wsfG1 ASN 91 HB3 0.06 0.16 -0.07 -0.04 2.79 2.90 2wsfG1 ASN 91 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 2wsfG1 ASN 91 HD22 0.03 0.12 -0.08 -0.04 7.74 7.78 2wsfG1 GLY 92 H 0.05 0.21 0.19 -0.55 8.43 8.34 2wsfG1 GLY 92 HA2 0.05 0.05 0.37 -0.51 4.01 3.97 2wsfG1 GLY 92 HA3 0.10 0.05 0.94 -0.51 4.01 4.58 2wsfG1 TYR 93 H 0.20 0.09 0.02 -0.55 8.29 8.05 2wsfG1 TYR 93 HA 0.00 -0.01 0.31 -0.75 4.56 4.11 2wsfG1 TYR 93 HB2 0.01 -0.01 -0.03 -0.04 3.06 3.00 2wsfG1 TYR 93 HB3 -0.01 0.00 -0.17 -0.04 2.98 2.77 2wsfG1 TYR 93 HD2 -0.00 -0.05 -0.01 -0.04 7.15 7.05 2wsfG1 TYR 93 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 2wsfG1 ASP 94 H 0.07 0.17 0.30 -0.55 8.40 8.40 2wsfG1 ASP 94 HA -0.06 0.12 -0.02 -0.75 4.63 3.91 2wsfG1 ASP 94 HB2 -0.50 -0.13 0.14 -0.04 2.71 2.18 2wsfG1 ASP 94 HB3 -0.41 0.09 0.03 -0.04 2.70 2.37 2wsfG1 PRO 95 HA 0.14 0.03 0.05 -0.51 4.44 4.15 2wsfG1 PRO 95 HB2 -0.01 0.13 -0.12 -0.04 2.28 2.24 2wsfG1 PRO 95 HB3 0.14 0.02 0.01 -0.04 2.02 2.14 2wsfG1 PRO 95 HG2 -0.06 0.11 0.07 -0.04 2.03 2.12 2wsfG1 PRO 95 HG3 0.04 0.11 0.00 -0.04 2.03 2.15 2wsfG1 PRO 95 HD2 -0.06 0.31 0.10 -0.04 3.68 3.99 2wsfG1 PRO 95 HD3 0.07 0.73 0.48 -0.04 3.65 4.88 2wsfG1 SER 96 H 0.00 0.11 0.09 -0.55 8.46 8.11 2wsfG1 SER 96 HA -0.17 0.02 0.24 -0.75 4.49 3.83 2wsfG1 SER 96 HB2 0.06 0.06 0.14 -0.04 3.95 4.17 2wsfG1 SER 96 HB3 0.03 0.05 0.19 -0.04 3.93 4.15 2wsfG1 PHE 97 H -0.64 0.14 0.11 -0.55 8.34 7.39 2wsfG1 PHE 97 HA 0.07 0.12 0.63 -0.75 4.62 4.68 2wsfG1 PHE 97 HB2 0.12 -0.04 0.00 -0.04 3.15 3.19 2wsfG1 PHE 97 HB3 0.07 -0.01 0.17 -0.04 3.06 3.24 2wsfG1 PHE 97 HD2 0.06 -0.02 0.01 -0.04 7.28 7.29 2wsfG1 PHE 97 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.32 2wsfG1 PHE 97 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.20 2wsfG1 PHE 98 H 0.20 -0.07 -0.91 -0.55 8.34 7.01 2wsfG1 PHE 98 HA 0.08 0.25 0.66 -0.75 4.62 4.86 2wsfG1 PHE 98 HB2 0.14 -0.02 -0.18 -0.04 3.15 3.04 2wsfG1 PHE 98 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.08 2wsfG1 PHE 98 HD2 0.07 -0.01 -0.03 -0.04 7.28 7.28 2wsfG1 PHE 98 HE2 0.05 -0.00 0.05 -0.04 7.38 7.43 2wsfG1 PHE 98 HZ 0.05 -0.04 0.06 -0.04 7.32 7.35