============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 5 0.840 -47.060 42.296 48.408 -99.200 -91.000 PHE 6 1.000 -37.624 37.340 51.486 -99.200 -91.000 TRP 12 1.040 -33.699 34.202 55.751 -99.200 -91.000 TRP6 12 1.020 -33.454 36.021 54.270 -99.200 -91.000 HIS 16 0.900 -34.020 45.106 58.387 -99.200 -91.000 TYR 18 0.840 -28.316 47.227 49.682 -99.200 -91.000 TYR 19 0.840 -34.389 50.736 48.342 -99.200 -91.000 TYR 20 0.840 -27.446 47.388 43.724 -99.200 -91.000 TRP 31 1.040 -25.740 44.251 54.068 -99.200 -91.000 TRP6 31 1.020 -27.022 43.151 52.398 -99.200 -91.000 HIS 39 0.900 -46.917 39.101 59.512 -99.200 -91.000 TYR 40 0.840 -50.230 41.242 52.474 -99.200 -91.000 TRP 44 1.040 -46.734 35.355 51.244 -99.200 -91.000 TRP6 44 1.020 -45.278 35.547 49.404 -99.200 -91.000 TYR 45 0.840 -42.217 39.193 57.768 -99.200 -91.000 HIS 47 0.900 -39.982 49.366 52.449 -99.200 -91.000 PHE 59 1.000 -36.464 39.877 48.811 -99.200 -91.000 TRP 67 1.040 -32.981 34.012 47.642 -99.200 -91.000 TRP6 67 1.020 -34.631 32.518 48.474 -99.200 -91.000 PHE 75 1.000 -33.631 37.792 43.311 -99.200 -91.000 PHE 76 1.000 -34.364 45.936 36.070 -99.200 -91.000 TRP 82 1.040 -47.436 39.355 45.435 -99.200 -91.000 TRP6 82 1.020 -48.462 39.030 47.565 -99.200 -91.000 PHE 83 1.000 -37.322 35.395 45.460 -99.200 -91.000 TRP 87 1.040 -38.153 37.989 41.630 -99.200 -91.000 TRP6 87 1.020 -38.972 39.637 43.108 -99.200 -91.000 HIS 88 0.900 -44.366 33.297 41.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3hE1 GLY 5 HA2 -0.09 -0.07 0.27 -0.51 4.01 3.61 2c3hE1 GLY 5 HA3 -0.08 -0.10 0.12 -0.51 4.01 3.43 2c3hE1 LEU 6 H -0.14 0.35 0.12 -0.55 8.37 8.15 2c3hE1 LEU 6 HA -0.11 0.13 0.56 -0.75 4.35 4.17 2c3hE1 LEU 6 HB2 -0.16 0.08 -0.19 -0.04 1.64 1.32 2c3hE1 LEU 6 HB3 -0.17 -0.09 -0.09 -0.04 1.64 1.25 2c3hE1 LEU 6 HG -0.16 0.02 -0.40 -0.04 1.64 1.06 2c3hE1 LEU 6 HD13 -0.14 0.01 -0.24 -0.04 0.93 0.52 2c3hE1 LEU 6 HD23 -0.23 -0.05 -0.54 -0.04 0.89 0.02 2c3hE1 THR 7 H -0.10 0.16 0.04 -0.55 8.28 7.83 2c3hE1 THR 7 HA -0.24 0.23 1.01 -0.75 4.39 4.63 2c3hE1 THR 7 HB -0.11 -0.04 0.13 -0.04 4.32 4.26 2c3hE1 THR 7 HG23 -0.57 0.00 -0.18 -0.04 1.22 0.43 2c3hE1 ILE 8 H -0.25 0.67 0.40 -0.55 8.25 8.53 2c3hE1 ILE 8 HA 0.01 0.21 1.04 -0.75 4.18 4.69 2c3hE1 ILE 8 HB 0.08 0.00 0.05 -0.04 1.89 1.98 2c3hE1 ILE 8 HG12 -0.06 -0.12 -0.65 -0.04 1.49 0.62 2c3hE1 ILE 8 HG13 0.01 0.01 -0.20 -0.04 1.21 0.98 2c3hE1 ILE 8 HG23 0.48 -0.01 -0.15 -0.04 0.93 1.20 2c3hE1 ILE 8 HD13 0.08 0.00 -0.11 -0.04 0.88 0.80 2c3hE1 TYR 9 H 0.09 0.97 0.47 -0.55 8.29 9.28 2c3hE1 TYR 9 HA -0.13 0.32 1.11 -0.75 4.56 5.10 2c3hE1 TYR 9 HB2 -0.86 -0.08 0.07 -0.04 3.06 2.15 2c3hE1 TYR 9 HB3 -0.62 -0.03 -0.05 -0.04 2.98 2.24 2c3hE1 TYR 9 HD2 -1.23 0.03 -0.25 -0.04 7.15 5.66 2c3hE1 TYR 9 HE2 -0.96 0.00 -0.15 -0.04 6.85 5.70 2c3hE1 PHE 10 H 0.41 0.86 0.37 -0.55 8.34 9.43 2c3hE1 PHE 10 HA -0.16 0.20 0.99 -0.75 4.62 4.90 2c3hE1 PHE 10 HB2 -0.34 0.00 -0.19 -0.04 3.15 2.58 2c3hE1 PHE 10 HB3 -0.08 -0.03 0.04 -0.04 3.06 2.94 2c3hE1 PHE 10 HD2 -0.78 0.00 -0.05 -0.04 7.28 6.41 2c3hE1 PHE 10 HE2 -0.77 -0.04 -0.10 -0.04 7.38 6.42 2c3hE1 PHE 10 HZ -0.88 -0.06 -0.11 -0.04 7.32 6.23 2c3hE1 LYS 11 H -0.77 0.65 0.28 -0.55 8.42 8.03 2c3hE1 LYS 11 HA -1.00 0.18 0.73 -0.75 4.32 3.48 2c3hE1 LYS 11 HB2 -2.11 -0.04 0.04 -0.04 1.87 -0.28 2c3hE1 LYS 11 HB3 -0.98 -0.04 0.23 -0.04 1.79 0.95 2c3hE1 LYS 11 HG2 -0.75 0.09 -0.15 -0.04 1.46 0.62 2c3hE1 LYS 11 HG3 -1.53 -0.07 -0.08 -0.04 1.46 -0.26 2c3hE1 LYS 11 HD2 -0.66 -0.02 -0.01 -0.04 1.69 0.96 2c3hE1 LYS 11 HD3 -0.50 0.02 0.00 -0.04 1.68 1.16 2c3hE1 LYS 11 HE2 -0.21 -0.01 -0.01 -0.04 2.99 2.73 2c3hE1 LYS 11 HE3 -0.31 0.01 -0.02 -0.04 2.99 2.62 2c3hE1 LYS 12 H -0.44 0.70 0.25 -0.55 8.42 8.37 2c3hE1 LYS 12 HA -1.02 0.02 0.34 -0.75 4.32 2.91 2c3hE1 LYS 12 HB2 -0.27 0.01 0.11 -0.04 1.87 1.69 2c3hE1 LYS 12 HB3 -0.13 -0.07 0.11 -0.04 1.79 1.66 2c3hE1 LYS 12 HG2 -0.13 0.18 -0.11 -0.04 1.46 1.36 2c3hE1 LYS 12 HG3 -0.06 -0.04 -0.04 -0.04 1.46 1.28 2c3hE1 LYS 12 HD2 0.02 0.17 -0.40 -0.04 1.69 1.44 2c3hE1 LYS 12 HD3 -0.47 -0.10 -0.11 -0.04 1.68 0.96 2c3hE1 LYS 12 HE2 0.09 -0.11 -0.09 -0.04 2.99 2.84 2c3hE1 LYS 12 HE3 0.02 -0.10 -0.10 -0.04 2.99 2.77 2c3hE1 PRO 13 HA -0.20 0.06 0.59 -0.51 4.44 4.38 2c3hE1 PRO 13 HB2 -0.11 -0.11 -0.02 -0.04 2.28 2.00 2c3hE1 PRO 13 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.05 2c3hE1 PRO 13 HG2 -0.39 0.01 0.02 -0.04 2.03 1.64 2c3hE1 PRO 13 HG3 -0.08 0.08 0.07 -0.04 2.03 2.05 2c3hE1 PRO 13 HD2 -1.81 0.05 0.14 -0.04 3.68 2.02 2c3hE1 PRO 13 HD3 -0.99 0.30 0.21 -0.04 3.65 3.13 2c3hE1 ASP 14 H -0.03 0.11 0.16 -0.55 8.40 8.09 2c3hE1 ASP 14 HA 0.01 0.18 0.30 -0.75 4.63 4.36 2c3hE1 ASP 14 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 2c3hE1 ASP 14 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 2c3hE1 SER 15 H 0.14 -0.01 -0.28 -0.55 8.46 7.77 2c3hE1 SER 15 HA 0.11 0.11 0.29 -0.75 4.49 4.24 2c3hE1 SER 15 HB2 0.11 -0.01 0.05 -0.04 3.95 4.07 2c3hE1 SER 15 HB3 0.10 -0.03 0.03 -0.04 3.93 4.00 2c3hE1 TRP 16 H 0.40 0.30 -0.54 -0.55 7.97 7.59 2c3hE1 TRP 16 HA 0.04 -0.06 0.46 -0.75 4.62 4.31 2c3hE1 TRP 16 HB2 0.05 0.18 -0.06 -0.04 3.23 3.37 2c3hE1 TRP 16 HB3 0.07 0.18 -0.10 -0.04 3.23 3.34 2c3hE1 TRP 16 HD1 0.07 -0.18 -0.19 -0.04 7.22 6.88 2c3hE1 TRP 16 HE1 0.12 -0.01 -0.08 -0.04 10.20 10.18 2c3hE1 TRP 16 HE3 0.20 0.16 -0.28 -0.04 7.59 7.63 2c3hE1 TRP 16 HZ2 0.43 0.04 -0.32 -0.04 7.44 7.55 2c3hE1 TRP 16 HZ3 0.15 0.02 -0.51 -0.04 7.13 6.75 2c3hE1 TRP 16 HH2 0.46 0.05 -0.33 -0.04 7.19 7.33 2c3hE1 GLY 17 H 0.11 -0.07 0.12 -0.55 8.43 8.05 2c3hE1 GLY 17 HA2 0.10 0.16 0.65 -0.51 4.01 4.42 2c3hE1 GLY 17 HA3 0.08 -0.08 0.37 -0.51 4.01 3.88 2c3hE1 THR 18 H 0.08 0.04 0.13 -0.55 8.28 7.98 2c3hE1 THR 18 HA -0.17 0.12 0.42 -0.75 4.39 4.01 2c3hE1 THR 18 HB 0.09 -0.08 0.13 -0.04 4.32 4.42 2c3hE1 THR 18 HG23 0.08 0.04 0.04 -0.04 1.22 1.34 2c3hE1 PRO 19 HA 0.38 0.28 0.71 -0.51 4.44 5.30 2c3hE1 PRO 19 HB2 0.20 0.02 -0.08 -0.04 2.28 2.37 2c3hE1 PRO 19 HB3 0.40 -0.02 0.03 -0.04 2.02 2.40 2c3hE1 PRO 19 HG2 0.01 -0.03 0.03 -0.04 2.03 2.00 2c3hE1 PRO 19 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 2c3hE1 PRO 19 HD2 -0.72 0.05 0.21 -0.04 3.68 3.18 2c3hE1 PRO 19 HD3 -0.48 0.19 0.17 -0.04 3.65 3.49 2c3hE1 HIS 20 H 0.28 0.87 0.42 -0.55 8.41 9.43 2c3hE1 HIS 20 HA 0.01 0.15 0.80 -0.75 4.63 4.84 2c3hE1 HIS 20 HB2 -0.16 -0.06 -0.11 -0.04 3.26 2.89 2c3hE1 HIS 20 HB3 -0.11 0.04 -0.44 -0.04 3.20 2.65 2c3hE1 HIS 20 HD2 -0.01 0.07 -0.39 -0.04 6.97 6.60 2c3hE1 HIS 20 HE1 -0.03 -0.08 -0.04 -0.04 7.75 7.55 2c3hE1 LEU 21 H -0.01 0.71 -0.01 -0.55 8.37 8.52 2c3hE1 LEU 21 HA 0.05 0.20 0.90 -0.75 4.35 4.75 2c3hE1 LEU 21 HB2 0.11 -0.05 -0.19 -0.04 1.64 1.47 2c3hE1 LEU 21 HB3 -0.05 0.00 0.04 -0.04 1.64 1.58 2c3hE1 LEU 21 HG 0.17 0.02 -0.31 -0.04 1.64 1.48 2c3hE1 LEU 21 HD13 -0.08 0.03 -0.15 -0.04 0.93 0.69 2c3hE1 LEU 21 HD23 0.14 -0.03 -0.17 -0.04 0.89 0.79 2c3hE1 TYR 22 H 0.10 0.55 0.21 -0.55 8.29 8.60 2c3hE1 TYR 22 HA -0.11 0.09 0.71 -0.75 4.56 4.50 2c3hE1 TYR 22 HB2 -0.24 0.03 -0.03 -0.04 3.06 2.78 2c3hE1 TYR 22 HB3 0.12 0.02 0.05 -0.04 2.98 3.14 2c3hE1 TYR 22 HD2 0.21 0.02 -0.26 -0.04 7.15 7.08 2c3hE1 TYR 22 HE2 0.07 -0.01 -0.19 -0.04 6.85 6.69 2c3hE1 TYR 23 H -1.03 0.29 0.18 -0.55 8.29 7.18 2c3hE1 TYR 23 HA -0.22 0.20 0.82 -0.75 4.56 4.61 2c3hE1 TYR 23 HB2 -0.16 0.03 -0.03 -0.04 3.06 2.86 2c3hE1 TYR 23 HB3 -0.14 0.02 -0.23 -0.04 2.98 2.60 2c3hE1 TYR 23 HD2 -0.09 0.02 -0.38 -0.04 7.15 6.66 2c3hE1 TYR 23 HE2 -0.04 0.09 -0.00 -0.04 6.85 6.86 2c3hE1 TYR 24 H -0.19 0.78 0.34 -0.55 8.29 8.67 2c3hE1 TYR 24 HA -0.06 0.14 0.65 -0.75 4.56 4.54 2c3hE1 TYR 24 HB2 -0.01 -0.14 0.17 -0.04 3.06 3.04 2c3hE1 TYR 24 HB3 -0.16 0.11 -0.12 -0.04 2.98 2.77 2c3hE1 TYR 24 HD2 -0.04 -0.04 -0.16 -0.04 7.15 6.87 2c3hE1 TYR 24 HE2 0.10 0.01 -0.14 -0.04 6.85 6.78 2c3hE1 ASP 25 H 0.20 0.14 0.16 -0.55 8.40 8.35 2c3hE1 ASP 25 HA 0.08 0.03 0.31 -0.75 4.63 4.29 2c3hE1 ASP 25 HB2 -0.12 -0.04 -0.17 -0.04 2.71 2.34 2c3hE1 ASP 25 HB3 -0.24 0.07 0.10 -0.04 2.70 2.59 2c3hE1 THR 26 H 0.05 -0.01 -0.13 -0.55 8.28 7.64 2c3hE1 THR 26 HA -0.02 0.26 0.49 -0.75 4.39 4.37 2c3hE1 THR 26 HB -0.00 0.16 -0.09 -0.04 4.32 4.34 2c3hE1 THR 26 HG23 0.14 -0.01 -0.19 -0.04 1.22 1.13 2c3hE1 ASN 27 H -0.03 0.65 0.26 -0.55 8.53 8.86 2c3hE1 ASN 27 HA 0.01 -0.02 0.77 -0.75 4.76 4.77 2c3hE1 ASN 27 HB2 0.03 0.05 -0.25 -0.04 2.88 2.67 2c3hE1 ASN 27 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 2c3hE1 ASN 27 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2c3hE1 ASN 27 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.64 2c3hE1 PRO 28 HA 0.00 0.02 0.41 -0.51 4.44 4.36 2c3hE1 PRO 28 HB2 -0.00 0.15 -0.06 -0.04 2.28 2.32 2c3hE1 PRO 28 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.06 2c3hE1 PRO 28 HG2 -0.02 0.40 0.14 -0.04 2.03 2.51 2c3hE1 PRO 28 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.03 2c3hE1 PRO 28 HD2 -0.03 0.01 0.63 -0.04 3.68 4.25 2c3hE1 PRO 28 HD3 -0.01 0.04 0.09 -0.04 3.65 3.73 2c3hE1 LYS 29 H 0.01 0.03 0.13 -0.55 8.42 8.03 2c3hE1 LYS 29 HA 0.03 0.15 0.26 -0.75 4.32 4.00 2c3hE1 LYS 29 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2c3hE1 LYS 29 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 2c3hE1 LYS 29 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.35 2c3hE1 LYS 29 HG3 0.03 0.06 -0.26 -0.04 1.46 1.25 2c3hE1 LYS 29 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 2c3hE1 LYS 29 HD3 0.05 0.03 0.11 -0.04 1.68 1.83 2c3hE1 LYS 29 HE2 0.04 0.25 0.06 -0.04 2.99 3.29 2c3hE1 LYS 29 HE3 0.03 -0.04 0.03 -0.04 2.99 2.98 2c3hE1 VAL 30 H 0.04 0.31 0.23 -0.55 8.24 8.28 2c3hE1 VAL 30 HA 0.03 0.04 0.64 -0.75 4.13 4.09 2c3hE1 VAL 30 HB 0.02 0.15 -0.24 -0.04 2.12 2.01 2c3hE1 VAL 30 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 2c3hE1 VAL 30 HG23 0.01 0.04 -0.06 -0.04 0.95 0.89 2c3hE1 ASP 31 H 0.05 0.10 0.12 -0.55 8.40 8.12 2c3hE1 ASP 31 HA 0.04 -0.01 0.47 -0.75 4.63 4.37 2c3hE1 ASP 31 HB2 0.07 0.02 0.10 -0.04 2.71 2.87 2c3hE1 ASP 31 HB3 0.04 0.01 -0.05 -0.04 2.70 2.67 2c3hE1 GLU 32 H 0.02 0.08 0.13 -0.55 8.60 8.28 2c3hE1 GLU 32 HA -0.08 0.31 1.06 -0.75 4.29 4.83 2c3hE1 GLU 32 HB2 0.02 -0.12 0.22 -0.04 2.09 2.17 2c3hE1 GLU 32 HB3 -0.06 0.13 0.18 -0.04 1.99 2.20 2c3hE1 GLU 32 HG2 0.11 0.12 -0.09 -0.04 2.34 2.44 2c3hE1 GLU 32 HG3 0.07 0.24 -0.23 -0.04 2.34 2.38 2c3hE1 PRO 33 HA -0.01 -0.07 0.41 -0.51 4.44 4.26 2c3hE1 PRO 33 HB2 -0.13 0.07 -0.09 -0.04 2.28 2.09 2c3hE1 PRO 33 HB3 -0.02 -0.01 -0.07 -0.04 2.02 1.87 2c3hE1 PRO 33 HG2 -0.05 0.09 0.03 -0.04 2.03 2.05 2c3hE1 PRO 33 HG3 -0.01 -0.04 -0.04 -0.04 2.03 1.89 2c3hE1 PRO 33 HD2 -0.77 0.15 0.19 -0.04 3.68 3.21 2c3hE1 PRO 33 HD3 -0.08 0.31 -0.03 -0.04 3.65 3.80 2c3hE1 THR 34 H 0.05 0.01 0.16 -0.55 8.28 7.95 2c3hE1 THR 34 HA 0.23 0.22 0.64 -0.75 4.39 4.72 2c3hE1 THR 34 HB 0.09 -0.02 0.20 -0.04 4.32 4.55 2c3hE1 THR 34 HG23 0.05 0.03 0.08 -0.04 1.22 1.34 2c3hE1 TRP 35 H 0.20 0.14 0.13 -0.55 7.97 7.90 2c3hE1 TRP 35 HA -0.41 0.14 0.35 -0.75 4.62 3.94 2c3hE1 TRP 35 HB2 -0.46 0.01 0.10 -0.04 3.23 2.85 2c3hE1 TRP 35 HB3 -0.21 -0.07 0.08 -0.04 3.23 2.99 2c3hE1 TRP 35 HD1 -0.16 -0.04 -0.14 -0.04 7.22 6.83 2c3hE1 TRP 35 HE1 -0.16 0.05 -0.08 -0.04 10.20 9.98 2c3hE1 TRP 35 HE3 -1.73 -0.03 -0.07 -0.04 7.59 5.72 2c3hE1 TRP 35 HZ2 -0.13 0.04 -0.11 -0.04 7.44 7.20 2c3hE1 TRP 35 HZ3 -0.12 0.00 -0.16 -0.04 7.13 6.81 2c3hE1 TRP 35 HH2 -0.04 0.08 -0.17 -0.04 7.19 7.02 2c3hE1 SER 36 H 0.07 -0.02 -0.18 -0.55 8.46 7.78 2c3hE1 SER 36 HA -0.19 0.21 0.53 -0.75 4.49 4.28 2c3hE1 SER 36 HB2 0.00 -0.07 0.02 -0.04 3.95 3.86 2c3hE1 SER 36 HB3 -0.04 0.05 0.01 -0.04 3.93 3.91 2c3hE1 GLU 37 H 0.01 -0.07 -0.30 -0.55 8.60 7.69 2c3hE1 GLU 37 HA -0.01 0.11 0.35 -0.75 4.29 3.99 2c3hE1 GLU 37 HB2 0.02 -0.17 0.09 -0.04 2.09 1.99 2c3hE1 GLU 37 HB3 0.01 0.04 0.07 -0.04 1.99 2.08 2c3hE1 GLU 37 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 2c3hE1 GLU 37 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 2c3hE1 ALA 38 H -0.08 0.14 -0.75 -0.55 8.40 7.17 2c3hE1 ALA 38 HA -0.03 0.01 0.06 -0.75 4.34 3.63 2c3hE1 ALA 38 HB3 -0.02 0.02 -0.24 -0.04 1.41 1.13 2c3hE1 PRO 39 HA -0.01 0.02 0.46 -0.51 4.44 4.40 2c3hE1 PRO 39 HB2 -0.46 0.06 -0.01 -0.04 2.28 1.83 2c3hE1 PRO 39 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.05 2c3hE1 PRO 39 HG2 -0.24 0.06 0.12 -0.04 2.03 1.93 2c3hE1 PRO 39 HG3 0.06 -0.02 0.09 -0.04 2.03 2.12 2c3hE1 PRO 39 HD2 -0.07 0.29 0.22 -0.04 3.68 4.07 2c3hE1 PRO 39 HD3 -0.05 0.06 0.13 -0.04 3.65 3.75 2c3hE1 GLU 40 H -0.15 0.07 0.19 -0.55 8.60 8.16 2c3hE1 GLU 40 HA -0.85 0.15 0.73 -0.75 4.29 3.56 2c3hE1 GLU 40 HB2 -0.35 -0.02 0.14 -0.04 2.09 1.81 2c3hE1 GLU 40 HB3 -0.12 -0.08 0.07 -0.04 1.99 1.82 2c3hE1 GLU 40 HG2 -0.10 0.24 -0.04 -0.04 2.34 2.40 2c3hE1 GLU 40 HG3 -0.45 0.04 -0.03 -0.04 2.34 1.86 2c3hE1 MET 41 H -0.08 0.70 0.31 -0.55 8.47 8.85 2c3hE1 MET 41 HA 0.14 0.07 0.55 -0.75 4.52 4.53 2c3hE1 MET 41 HB2 0.21 0.04 -0.00 -0.04 2.15 2.36 2c3hE1 MET 41 HB3 0.26 -0.06 -0.16 -0.04 2.03 2.03 2c3hE1 MET 41 HG2 0.14 -0.01 -0.27 -0.04 2.63 2.45 2c3hE1 MET 41 HG3 0.08 0.00 -0.36 -0.04 2.56 2.25 2c3hE1 MET 41 HE3 0.28 -0.02 -0.38 -0.04 2.10 1.95 2c3hE1 GLU 42 H 0.17 0.45 0.36 -0.55 8.60 9.03 2c3hE1 GLU 42 HA 0.17 0.04 0.70 -0.75 4.29 4.44 2c3hE1 GLU 42 HB2 0.09 -0.01 0.10 -0.04 2.09 2.23 2c3hE1 GLU 42 HB3 0.09 0.01 0.10 -0.04 1.99 2.15 2c3hE1 GLU 42 HG2 0.08 -0.03 0.05 -0.04 2.34 2.40 2c3hE1 GLU 42 HG3 0.13 0.06 0.08 -0.04 2.34 2.57 2c3hE1 HIS 43 H 0.16 0.08 0.19 -0.55 8.41 8.30 2c3hE1 HIS 43 HA -0.81 0.11 0.53 -0.75 4.63 3.71 2c3hE1 HIS 43 HB2 -0.28 0.02 0.10 -0.04 3.26 3.07 2c3hE1 HIS 43 HB3 -0.10 -0.05 0.11 -0.04 3.20 3.13 2c3hE1 HIS 43 HD2 -1.18 0.06 -0.09 -0.04 6.97 5.71 2c3hE1 HIS 43 HE1 -0.05 -0.13 -0.08 -0.04 7.75 7.44 2c3hE1 TYR 44 H -0.57 0.64 0.32 -0.55 8.29 8.12 2c3hE1 TYR 44 HA -0.16 0.15 0.85 -0.75 4.56 4.65 2c3hE1 TYR 44 HB2 0.00 0.02 -0.23 -0.04 3.06 2.81 2c3hE1 TYR 44 HB3 0.05 0.01 -0.13 -0.04 2.98 2.87 2c3hE1 TYR 44 HD2 0.08 0.01 -0.12 -0.04 7.15 7.08 2c3hE1 TYR 44 HE2 0.10 -0.02 -0.08 -0.04 6.85 6.80 2c3hE1 GLU 45 H -0.05 0.42 0.19 -0.55 8.60 8.61 2c3hE1 GLU 45 HA -0.20 0.07 0.47 -0.75 4.29 3.88 2c3hE1 GLU 45 HB2 -0.31 0.16 -0.10 -0.04 2.09 1.80 2c3hE1 GLU 45 HB3 0.20 -0.05 -0.04 -0.04 1.99 2.06 2c3hE1 GLU 45 HG2 0.09 -0.03 -0.20 -0.04 2.34 2.16 2c3hE1 GLU 45 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2c3hE1 GLY 46 H 0.14 0.15 0.11 -0.55 8.43 8.29 2c3hE1 GLY 46 HA2 0.14 0.05 0.36 -0.51 4.01 4.05 2c3hE1 GLY 46 HA3 0.14 -0.00 0.45 -0.51 4.01 4.08 2c3hE1 ASP 47 H 0.01 0.09 0.24 -0.55 8.40 8.19 2c3hE1 ASP 47 HA 0.18 0.21 0.76 -0.75 4.63 5.02 2c3hE1 ASP 47 HB2 -0.19 0.18 0.19 -0.04 2.71 2.85 2c3hE1 ASP 47 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.65 2c3hE1 TRP 48 H 0.25 0.70 -0.04 -0.55 7.97 8.34 2c3hE1 TRP 48 HA 0.11 0.25 0.67 -0.75 4.62 4.90 2c3hE1 TRP 48 HB2 0.22 0.04 0.22 -0.04 3.23 3.67 2c3hE1 TRP 48 HB3 0.22 0.02 -0.04 -0.04 3.23 3.39 2c3hE1 TRP 48 HD1 0.12 0.02 0.00 -0.04 7.22 7.33 2c3hE1 TRP 48 HE1 0.00 -0.00 -0.05 -0.04 10.20 10.11 2c3hE1 TRP 48 HE3 0.12 0.07 -0.39 -0.04 7.59 7.34 2c3hE1 TRP 48 HZ2 -0.07 0.00 -0.08 -0.04 7.44 7.25 2c3hE1 TRP 48 HZ3 0.12 -0.02 -0.28 -0.04 7.13 6.91 2c3hE1 TRP 48 HH2 0.06 -0.02 -0.30 -0.04 7.19 6.90 2c3hE1 TYR 49 H 0.48 0.76 0.49 -0.55 8.29 9.48 2c3hE1 TYR 49 HA 0.21 0.13 0.86 -0.75 4.56 5.00 2c3hE1 TYR 49 HB2 0.23 -0.01 0.08 -0.04 3.06 3.32 2c3hE1 TYR 49 HB3 0.18 0.04 -0.12 -0.04 2.98 3.04 2c3hE1 TYR 49 HD2 0.14 0.16 -0.34 -0.04 7.15 7.07 2c3hE1 TYR 49 HE2 0.13 -0.02 -0.06 -0.04 6.85 6.86 2c3hE1 THR 50 H 0.19 0.78 0.27 -0.55 8.28 8.97 2c3hE1 THR 50 HA -0.14 0.33 1.02 -0.75 4.39 4.84 2c3hE1 THR 50 HB -0.27 -0.08 -0.30 -0.04 4.32 3.63 2c3hE1 THR 50 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 2c3hE1 HIS 51 H -0.18 0.62 0.37 -0.55 8.41 8.68 2c3hE1 HIS 51 HA -0.06 0.04 0.56 -0.75 4.63 4.41 2c3hE1 HIS 51 HB2 0.03 0.05 -0.05 -0.04 3.26 3.25 2c3hE1 HIS 51 HB3 0.01 -0.02 -0.06 -0.04 3.20 3.08 2c3hE1 HIS 51 HD2 -0.04 -0.05 -0.36 -0.04 6.97 6.47 2c3hE1 HIS 51 HE1 0.03 -0.05 0.05 -0.04 7.75 7.74 2c3hE1 THR 52 H -0.76 0.21 0.16 -0.55 8.28 7.34 2c3hE1 THR 52 HA -0.25 0.35 1.06 -0.75 4.39 4.80 2c3hE1 THR 52 HB -0.27 -0.03 0.09 -0.04 4.32 4.07 2c3hE1 THR 52 HG23 -0.15 -0.01 -0.30 -0.04 1.22 0.72 2c3hE1 ILE 53 H -0.19 0.69 0.23 -0.55 8.25 8.43 2c3hE1 ILE 53 HA -0.13 0.11 0.82 -0.75 4.18 4.23 2c3hE1 ILE 53 HB -0.28 -0.02 0.03 -0.04 1.89 1.57 2c3hE1 ILE 53 HG12 -0.28 0.03 -0.17 -0.04 1.49 1.04 2c3hE1 ILE 53 HG13 -0.15 0.02 -0.13 -0.04 1.21 0.92 2c3hE1 ILE 53 HG23 -0.50 0.03 -0.15 -0.04 0.93 0.26 2c3hE1 ILE 53 HD13 -0.60 0.00 -0.19 -0.04 0.88 0.06 2c3hE1 GLU 54 H -0.07 0.16 0.12 -0.55 8.60 8.27 2c3hE1 GLU 54 HA -0.08 0.03 0.37 -0.75 4.29 3.86 2c3hE1 GLU 54 HB2 -0.02 -0.01 0.15 -0.04 2.09 2.17 2c3hE1 GLU 54 HB3 -0.03 0.02 -0.03 -0.04 1.99 1.90 2c3hE1 GLU 54 HG2 -0.05 0.04 0.04 -0.04 2.34 2.33 2c3hE1 GLU 54 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 2c3hE1 GLY 55 H -0.06 0.18 0.21 -0.55 8.43 8.21 2c3hE1 GLY 55 HA2 -0.04 0.01 0.24 -0.51 4.01 3.71 2c3hE1 GLY 55 HA3 -0.03 0.01 0.08 -0.51 4.01 3.57 2c3hE1 VAL 56 H -0.07 0.28 0.01 -0.55 8.24 7.90 2c3hE1 VAL 56 HA -0.06 0.15 0.51 -0.75 4.13 3.98 2c3hE1 VAL 56 HB -0.13 -0.02 -0.38 -0.04 2.12 1.55 2c3hE1 VAL 56 HG13 -0.16 0.02 -0.42 -0.04 0.97 0.37 2c3hE1 VAL 56 HG23 -0.09 0.03 -0.34 -0.04 0.95 0.50 2c3hE1 GLU 57 H -0.06 0.56 0.52 -0.55 8.60 9.08 2c3hE1 GLU 57 HA -0.08 0.20 0.89 -0.75 4.29 4.55 2c3hE1 GLU 57 HB2 -0.03 0.05 0.17 -0.04 2.09 2.24 2c3hE1 GLU 57 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.91 2c3hE1 GLU 57 HG2 -0.04 0.09 0.06 -0.04 2.34 2.40 2c3hE1 GLU 57 HG3 -0.03 -0.04 0.00 -0.04 2.34 2.23 2c3hE1 SER 58 H -0.08 0.51 0.36 -0.55 8.46 8.71 2c3hE1 SER 58 HA -0.29 -0.11 1.06 -0.75 4.49 4.39 2c3hE1 SER 58 HB2 -0.41 -0.02 -0.04 -0.04 3.95 3.44 2c3hE1 SER 58 HB3 -0.10 0.04 -0.09 -0.04 3.93 3.73 2c3hE1 VAL 59 H -0.45 0.51 0.31 -0.55 8.24 8.06 2c3hE1 VAL 59 HA -0.12 0.15 0.63 -0.75 4.13 4.04 2c3hE1 VAL 59 HB -0.24 -0.07 -0.44 -0.04 2.12 1.34 2c3hE1 VAL 59 HG13 -0.19 -0.00 -0.39 -0.04 0.97 0.35 2c3hE1 VAL 59 HG23 -0.18 0.03 -0.14 -0.04 0.95 0.61 2c3hE1 ARG 60 H -0.26 0.63 0.25 -0.55 8.46 8.53 2c3hE1 ARG 60 HA -0.11 0.40 0.73 -0.75 4.34 4.60 2c3hE1 ARG 60 HB2 -0.98 -0.03 0.02 -0.04 1.90 0.87 2c3hE1 ARG 60 HB3 -0.59 -0.08 -0.14 -0.04 1.80 0.95 2c3hE1 ARG 60 HG2 0.06 0.10 -0.10 -0.04 1.67 1.69 2c3hE1 ARG 60 HG3 -0.04 -0.03 -0.09 -0.04 1.67 1.46 2c3hE1 ARG 60 HD2 -0.07 -0.08 -0.05 -0.04 3.22 2.98 2c3hE1 ARG 60 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2c3hE1 LEU 61 H -0.01 0.53 0.12 -0.55 8.37 8.47 2c3hE1 LEU 61 HA 0.04 0.25 1.06 -0.75 4.35 4.95 2c3hE1 LEU 61 HB2 -0.09 0.11 -0.01 -0.04 1.64 1.60 2c3hE1 LEU 61 HB3 -0.04 -0.04 -0.29 -0.04 1.64 1.22 2c3hE1 LEU 61 HG 0.03 0.09 -0.05 -0.04 1.64 1.66 2c3hE1 LEU 61 HD13 -0.12 -0.02 -0.27 -0.04 0.93 0.48 2c3hE1 LEU 61 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 2c3hE1 LEU 62 H 0.14 0.65 0.29 -0.55 8.37 8.91 2c3hE1 LEU 62 HA -0.06 0.15 0.74 -0.75 4.35 4.43 2c3hE1 LEU 62 HB2 0.60 -0.10 -0.06 -0.04 1.64 2.04 2c3hE1 LEU 62 HB3 0.37 0.11 -0.11 -0.04 1.64 1.96 2c3hE1 LEU 62 HG 0.11 0.06 0.00 -0.04 1.64 1.77 2c3hE1 LEU 62 HD13 0.47 -0.06 -0.34 -0.04 0.93 0.96 2c3hE1 LEU 62 HD23 0.15 0.08 -0.24 -0.04 0.89 0.84 2c3hE1 PHE 63 H 0.12 0.82 0.37 -0.55 8.34 9.10 2c3hE1 PHE 63 HA -0.03 0.31 1.01 -0.75 4.62 5.15 2c3hE1 PHE 63 HB2 0.02 -0.07 0.13 -0.04 3.15 3.19 2c3hE1 PHE 63 HB3 -0.67 0.01 0.02 -0.04 3.06 2.38 2c3hE1 PHE 63 HD2 -0.36 0.07 -0.05 -0.04 7.28 6.89 2c3hE1 PHE 63 HE2 -0.49 -0.04 -0.17 -0.04 7.38 6.64 2c3hE1 PHE 63 HZ -0.04 0.01 -0.14 -0.04 7.32 7.10 2c3hE1 LYS 64 H 0.19 0.57 0.36 -0.55 8.42 8.98 2c3hE1 LYS 64 HA -0.08 0.21 0.85 -0.75 4.32 4.54 2c3hE1 LYS 64 HB2 -0.45 0.23 0.14 -0.04 1.87 1.74 2c3hE1 LYS 64 HB3 -0.52 -0.05 -0.10 -0.04 1.79 1.09 2c3hE1 LYS 64 HG2 -0.42 -0.05 -0.12 -0.04 1.46 0.83 2c3hE1 LYS 64 HG3 -0.42 -0.05 -0.17 -0.04 1.46 0.77 2c3hE1 LYS 64 HD2 -3.03 -0.12 -0.09 -0.04 1.69 -1.59 2c3hE1 LYS 64 HD3 -1.07 0.07 -0.06 -0.04 1.68 0.58 2c3hE1 LYS 64 HE2 -0.92 0.08 -0.03 -0.04 2.99 2.08 2c3hE1 LYS 64 HE3 -2.31 -0.13 -0.08 -0.04 2.99 0.43 2c3hE1 ASP 65 H -0.52 0.34 0.14 -0.55 8.40 7.80 2c3hE1 ASP 65 HA 0.09 0.41 0.57 -0.75 4.63 4.95 2c3hE1 ASP 65 HB2 0.06 -0.05 0.04 -0.04 2.71 2.72 2c3hE1 ASP 65 HB3 0.14 0.15 -0.02 -0.04 2.70 2.93 2c3hE1 ARG 66 H -0.07 0.12 0.09 -0.55 8.46 8.04 2c3hE1 ARG 66 HA -0.30 0.23 0.52 -0.75 4.34 4.05 2c3hE1 ARG 66 HB2 -0.06 -0.08 0.09 -0.04 1.90 1.80 2c3hE1 ARG 66 HB3 -0.12 0.01 0.15 -0.04 1.80 1.79 2c3hE1 ARG 66 HG2 -0.48 0.09 -0.11 -0.04 1.67 1.13 2c3hE1 ARG 66 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 2c3hE1 ARG 66 HD2 -0.14 0.04 0.01 -0.04 3.22 3.09 2c3hE1 ARG 66 HD3 0.11 0.04 -0.02 -0.04 3.22 3.31 2c3hE1 GLY 67 H -0.14 -0.12 -0.35 -0.55 8.43 7.28 2c3hE1 GLY 67 HA2 -0.07 0.22 0.76 -0.51 4.01 4.41 2c3hE1 GLY 67 HA3 -0.10 -0.09 0.37 -0.51 4.01 3.68 2c3hE1 THR 68 H -0.12 0.09 0.10 -0.55 8.28 7.81 2c3hE1 THR 68 HA -0.05 0.26 0.55 -0.75 4.39 4.40 2c3hE1 THR 68 HB -0.06 0.03 0.17 -0.04 4.32 4.42 2c3hE1 THR 68 HG23 -0.04 0.00 -0.02 -0.04 1.22 1.11 2c3hE1 ASN 69 H -0.33 -0.03 -0.29 -0.55 8.53 7.34 2c3hE1 ASN 69 HA -0.34 0.15 0.62 -0.75 4.76 4.44 2c3hE1 ASN 69 HB2 -1.26 -0.12 0.06 -0.04 2.88 1.52 2c3hE1 ASN 69 HB3 -2.08 0.09 -0.06 -0.04 2.79 0.69 2c3hE1 ASN 69 HD21 -0.16 0.10 -0.07 -0.04 7.03 6.86 2c3hE1 ASN 69 HD22 -0.38 -0.11 0.02 -0.04 7.74 7.22 2c3hE1 GLN 70 H -0.08 0.24 0.22 -0.55 8.47 8.31 2c3hE1 GLN 70 HA 0.10 0.22 0.52 -0.75 4.36 4.45 2c3hE1 GLN 70 HB2 0.46 0.12 0.06 -0.04 2.15 2.75 2c3hE1 GLN 70 HB3 0.29 0.04 -0.13 -0.04 2.02 2.18 2c3hE1 GLN 70 HG2 0.09 -0.06 -0.14 -0.04 2.40 2.25 2c3hE1 GLN 70 HG3 0.16 0.04 -0.26 -0.04 2.39 2.29 2c3hE1 GLN 70 HE21 -0.32 -0.11 -0.06 -0.04 6.97 6.44 2c3hE1 GLN 70 HE22 0.15 0.04 -0.13 -0.04 7.69 7.71 2c3hE1 TRP 71 H 0.68 0.70 0.25 -0.55 7.97 9.05 2c3hE1 TRP 71 HA 0.31 -0.05 0.64 -0.75 4.62 4.77 2c3hE1 TRP 71 HB2 0.80 -0.02 -0.32 -0.04 3.23 3.65 2c3hE1 TRP 71 HB3 0.65 -0.03 0.09 -0.04 3.23 3.90 2c3hE1 TRP 71 HD1 0.31 0.02 0.03 -0.04 7.22 7.54 2c3hE1 TRP 71 HE1 0.54 0.01 0.02 -0.04 10.20 10.72 2c3hE1 TRP 71 HE3 0.21 0.01 -0.07 -0.04 7.59 7.70 2c3hE1 TRP 71 HZ2 0.23 0.04 0.07 -0.04 7.44 7.74 2c3hE1 TRP 71 HZ3 -0.15 0.04 -0.04 -0.04 7.13 6.95 2c3hE1 TRP 71 HH2 -0.05 0.02 -0.02 -0.04 7.19 7.10 2c3hE1 PRO 72 HA 0.54 0.02 0.36 -0.51 4.44 4.85 2c3hE1 PRO 72 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 2c3hE1 PRO 72 HB3 0.03 -0.03 0.11 -0.04 2.02 2.08 2c3hE1 PRO 72 HG2 -0.06 0.20 -0.18 -0.04 2.03 1.95 2c3hE1 PRO 72 HG3 -0.43 0.07 0.07 -0.04 2.03 1.70 2c3hE1 PRO 72 HD2 -0.08 0.11 0.47 -0.04 3.68 4.14 2c3hE1 PRO 72 HD3 -0.92 0.01 0.26 -0.04 3.65 2.96 2c3hE1 GLY 73 H 0.10 0.03 0.10 -0.55 8.43 8.11 2c3hE1 GLY 73 HA2 0.06 0.13 0.23 -0.51 4.01 3.91 2c3hE1 GLY 73 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 2c3hE1 PRO 74 HA -0.15 0.04 0.38 -0.51 4.44 4.20 2c3hE1 PRO 74 HB2 -0.08 0.01 0.01 -0.04 2.28 2.17 2c3hE1 PRO 74 HB3 -0.11 0.03 0.08 -0.04 2.02 1.99 2c3hE1 PRO 74 HG2 -0.04 0.00 0.10 -0.04 2.03 2.05 2c3hE1 PRO 74 HG3 -0.04 0.08 0.10 -0.04 2.03 2.12 2c3hE1 PRO 74 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 2c3hE1 PRO 74 HD3 0.00 0.19 0.16 -0.04 3.65 3.97 2c3hE1 GLY 75 H -0.26 0.12 0.11 -0.55 8.43 7.85 2c3hE1 GLY 75 HA2 -0.18 -0.03 0.29 -0.51 4.01 3.57 2c3hE1 GLY 75 HA3 -0.11 0.02 0.31 -0.51 4.01 3.72 2c3hE1 GLU 76 H -0.05 0.52 -0.64 -0.55 8.60 7.90 2c3hE1 GLU 76 HA -0.00 0.01 0.36 -0.75 4.29 3.90 2c3hE1 GLU 76 HB2 0.02 0.20 -0.07 -0.04 2.09 2.19 2c3hE1 GLU 76 HB3 0.02 0.04 -0.02 -0.04 1.99 1.98 2c3hE1 GLU 76 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 2c3hE1 GLU 76 HG3 -0.00 0.08 -0.11 -0.04 2.34 2.26 2c3hE1 PRO 77 HA 0.15 -0.00 0.40 -0.51 4.44 4.48 2c3hE1 PRO 77 HB2 0.09 0.12 -0.08 -0.04 2.28 2.37 2c3hE1 PRO 77 HB3 0.09 -0.02 0.09 -0.04 2.02 2.14 2c3hE1 PRO 77 HG2 0.05 0.00 0.04 -0.04 2.03 2.08 2c3hE1 PRO 77 HG3 0.05 -0.00 0.06 -0.04 2.03 2.09 2c3hE1 PRO 77 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 2c3hE1 PRO 77 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 2c3hE1 GLY 78 H 0.31 0.01 0.02 -0.55 8.43 8.23 2c3hE1 GLY 78 HA2 -0.03 0.13 0.50 -0.51 4.01 4.09 2c3hE1 GLY 78 HA3 0.11 -0.01 0.14 -0.51 4.01 3.74 2c3hE1 PHE 79 H -0.24 0.25 0.26 -0.55 8.34 8.06 2c3hE1 PHE 79 HA 0.13 -0.02 0.60 -0.75 4.62 4.57 2c3hE1 PHE 79 HB2 0.12 0.02 0.09 -0.04 3.15 3.34 2c3hE1 PHE 79 HB3 0.11 0.05 -0.08 -0.04 3.06 3.10 2c3hE1 PHE 79 HD2 0.12 0.02 0.01 -0.04 7.28 7.39 2c3hE1 PHE 79 HE2 -0.18 -0.01 -0.08 -0.04 7.38 7.06 2c3hE1 PHE 79 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.23 2c3hE1 PHE 80 H 0.26 0.08 0.21 -0.55 8.34 8.34 2c3hE1 PHE 80 HA -0.10 0.31 0.98 -0.75 4.62 5.05 2c3hE1 PHE 80 HB2 -0.04 0.01 0.11 -0.04 3.15 3.20 2c3hE1 PHE 80 HB3 -0.05 -0.07 0.15 -0.04 3.06 3.05 2c3hE1 PHE 80 HD2 -0.09 0.01 -0.09 -0.04 7.28 7.06 2c3hE1 PHE 80 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.17 2c3hE1 PHE 80 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.13 2c3hE1 ARG 81 H -0.73 0.84 0.36 -0.55 8.46 8.39 2c3hE1 ARG 81 HA -0.64 0.02 0.54 -0.75 4.34 3.51 2c3hE1 ARG 81 HB2 -0.42 0.02 -0.05 -0.04 1.90 1.41 2c3hE1 ARG 81 HB3 -0.43 0.07 -0.09 -0.04 1.80 1.31 2c3hE1 ARG 81 HG2 -1.01 0.12 -0.23 -0.04 1.67 0.51 2c3hE1 ARG 81 HG3 -0.87 -0.03 -0.20 -0.04 1.67 0.53 2c3hE1 ARG 81 HD2 -0.68 -0.04 -0.09 -0.04 3.22 2.37 2c3hE1 ARG 81 HD3 -0.49 0.07 0.06 -0.04 3.22 2.83 2c3hE1 ASP 82 H -0.41 0.27 0.28 -0.55 8.40 8.00 2c3hE1 ASP 82 HA -0.29 0.12 0.49 -0.75 4.63 4.20 2c3hE1 ASP 82 HB2 -0.69 -0.02 0.01 -0.04 2.71 1.97 2c3hE1 ASP 82 HB3 -0.36 0.02 0.15 -0.04 2.70 2.47 2c3hE1 GLN 83 H -0.28 0.21 0.18 -0.55 8.47 8.04 2c3hE1 GLN 83 HA -0.10 0.16 0.81 -0.75 4.36 4.48 2c3hE1 GLN 83 HB2 -0.10 -0.03 -0.05 -0.04 2.15 1.93 2c3hE1 GLN 83 HB3 -0.04 0.09 0.14 -0.04 2.02 2.17 2c3hE1 GLN 83 HG2 -0.06 0.12 -0.11 -0.04 2.40 2.31 2c3hE1 GLN 83 HG3 -0.10 -0.11 -0.22 -0.04 2.39 1.93 2c3hE1 GLN 83 HE21 -0.00 -0.06 0.00 -0.04 6.97 6.87 2c3hE1 GLN 83 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 2c3hE1 ASP 84 H -0.04 0.08 0.20 -0.55 8.40 8.10 2c3hE1 ASP 84 HA -0.01 0.31 0.69 -0.75 4.63 4.87 2c3hE1 ASP 84 HB2 0.08 -0.04 0.10 -0.04 2.71 2.81 2c3hE1 ASP 84 HB3 0.09 0.06 0.15 -0.04 2.70 2.96 2c3hE1 GLY 85 H 0.32 -0.02 0.15 -0.55 8.43 8.34 2c3hE1 GLY 85 HA2 0.23 0.10 0.48 -0.51 4.01 4.31 2c3hE1 GLY 85 HA3 0.13 0.16 0.43 -0.51 4.01 4.22 2c3hE1 TRP 86 H 0.68 0.60 0.32 -0.55 7.97 9.01 2c3hE1 TRP 86 HA 0.34 0.32 1.21 -0.75 4.62 5.73 2c3hE1 TRP 86 HB2 0.06 0.04 -0.06 -0.04 3.23 3.24 2c3hE1 TRP 86 HB3 -0.22 -0.03 -0.12 -0.04 3.23 2.82 2c3hE1 TRP 86 HD1 -0.01 0.14 -0.36 -0.04 7.22 6.95 2c3hE1 TRP 86 HE1 -0.33 0.05 -0.10 -0.04 10.20 9.77 2c3hE1 TRP 86 HE3 -2.49 0.01 -0.13 -0.04 7.59 4.94 2c3hE1 TRP 86 HZ2 -0.93 0.01 -0.06 -0.04 7.44 6.42 2c3hE1 TRP 86 HZ3 -1.51 -0.00 -0.09 -0.04 7.13 5.49 2c3hE1 TRP 86 HH2 -0.91 0.01 -0.08 -0.04 7.19 6.17 2c3hE1 PHE 87 H 0.48 0.59 0.32 -0.55 8.34 9.18 2c3hE1 PHE 87 HA -0.33 0.39 1.30 -0.75 4.62 5.22 2c3hE1 PHE 87 HB2 -2.29 -0.00 -0.15 -0.04 3.15 0.66 2c3hE1 PHE 87 HB3 -0.63 0.05 0.15 -0.04 3.06 2.60 2c3hE1 PHE 87 HD2 -1.57 0.02 -0.31 -0.04 7.28 5.39 2c3hE1 PHE 87 HE2 -1.67 0.05 -0.20 -0.04 7.38 5.52 2c3hE1 PHE 87 HZ -0.60 0.07 -0.08 -0.04 7.32 6.67 2c3hE1 ASP 88 H -0.78 0.51 0.29 -0.55 8.40 7.87 2c3hE1 ASP 88 HA -0.78 0.23 0.94 -0.75 4.63 4.27 2c3hE1 ASP 88 HB2 -0.34 0.02 0.20 -0.04 2.71 2.55 2c3hE1 ASP 88 HB3 -0.29 0.00 -0.10 -0.04 2.70 2.27 2c3hE1 GLY 89 H -2.79 0.18 -0.05 -0.55 8.43 5.23 2c3hE1 GLY 89 HA2 -0.22 0.02 0.39 -0.51 4.01 3.69 2c3hE1 GLY 89 HA3 -0.16 0.21 0.87 -0.51 4.01 4.43 2c3hE1 GLU 90 H -0.58 0.09 -0.20 -0.55 8.60 7.37 2c3hE1 GLU 90 HA -0.13 0.18 0.61 -0.75 4.29 4.20 2c3hE1 GLU 90 HB2 -0.17 -0.02 -0.05 -0.04 2.09 1.81 2c3hE1 GLU 90 HB3 -0.16 0.06 0.12 -0.04 1.99 1.97 2c3hE1 GLU 90 HG2 -0.02 -0.04 -0.31 -0.04 2.34 1.92 2c3hE1 GLU 90 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 2c3hE1 TRP 91 H 0.11 0.14 0.15 -0.55 7.97 7.83 2c3hE1 TRP 91 HA 0.05 0.29 0.90 -0.75 4.62 5.11 2c3hE1 TRP 91 HB2 -0.04 -0.04 0.14 -0.04 3.23 3.24 2c3hE1 TRP 91 HB3 -0.01 0.02 -0.04 -0.04 3.23 3.17 2c3hE1 TRP 91 HD1 -0.17 -0.03 -0.02 -0.04 7.22 6.96 2c3hE1 TRP 91 HE1 -1.80 -0.01 -0.07 -0.04 10.20 8.28 2c3hE1 TRP 91 HE3 0.15 -0.03 -0.17 -0.04 7.59 7.50 2c3hE1 TRP 91 HZ2 -0.27 0.01 -0.14 -0.04 7.44 7.01 2c3hE1 TRP 91 HZ3 0.15 0.02 -0.36 -0.04 7.13 6.90 2c3hE1 TRP 91 HH2 0.12 0.02 -0.15 -0.04 7.19 7.15 2c3hE1 HIS 92 H 0.50 0.59 0.35 -0.55 8.41 9.31 2c3hE1 HIS 92 HA 0.16 0.08 0.75 -0.75 4.63 4.87 2c3hE1 HIS 92 HB2 0.10 0.07 -0.01 -0.04 3.26 3.38 2c3hE1 HIS 92 HB3 0.02 -0.05 0.06 -0.04 3.20 3.19 2c3hE1 HIS 92 HD2 0.13 0.13 -0.14 -0.04 6.97 7.04 2c3hE1 HIS 92 HE1 -0.00 -0.03 -0.09 -0.04 7.75 7.58 2c3hE1 VAL 93 H 0.16 0.13 0.14 -0.55 8.24 8.12 2c3hE1 VAL 93 HA 0.25 0.10 0.75 -0.75 4.13 4.47 2c3hE1 VAL 93 HB 0.09 0.02 0.02 -0.04 2.12 2.21 2c3hE1 VAL 93 HG13 0.06 0.06 0.07 -0.04 0.97 1.13 2c3hE1 VAL 93 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 2c3hE1 ASP 94 H 0.01 0.05 -0.07 -0.55 8.40 7.84 2c3hE1 ASP 94 HA -0.20 0.23 0.89 -0.75 4.63 4.80 2c3hE1 ASP 94 HB2 -0.17 -0.01 -0.01 -0.04 2.71 2.47 2c3hE1 ASP 94 HB3 -0.27 0.03 0.06 -0.04 2.70 2.48 2c3hE1 ARG 95 H -1.32 0.09 0.03 -0.55 8.46 6.71 2c3hE1 ARG 95 HA -2.19 0.05 0.35 -0.75 4.34 1.80 2c3hE1 ARG 95 HB2 -3.40 -0.00 0.03 -0.04 1.90 -1.52 2c3hE1 ARG 95 HB3 -1.75 -0.06 0.10 -0.04 1.80 0.05 2c3hE1 ARG 95 HG2 -0.66 -0.07 -0.06 -0.04 1.67 0.85 2c3hE1 ARG 95 HG3 -0.67 0.15 -0.36 -0.04 1.67 0.75 2c3hE1 ARG 95 HD2 -0.36 0.03 -0.12 -0.04 3.22 2.73 2c3hE1 ARG 95 HD3 -0.81 -0.00 -0.09 -0.04 3.22 2.28 2c3hE1 PRO 96 HA -0.36 0.12 0.22 -0.51 4.44 3.91 2c3hE1 PRO 96 HB2 -0.20 0.00 0.03 -0.04 2.28 2.07 2c3hE1 PRO 96 HB3 -0.52 0.03 0.03 -0.04 2.02 1.51 2c3hE1 PRO 96 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.94 2c3hE1 PRO 96 HG3 -0.85 0.09 -0.02 -0.04 2.03 1.21 2c3hE1 PRO 96 HD2 -0.47 0.06 0.06 -0.04 3.68 3.29 2c3hE1 PRO 96 HD3 -0.63 0.12 0.11 -0.04 3.65 3.21