============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 68.236 8.845 44.858 -99.200 -91.000 TYR 17 0.840 61.949 0.621 49.187 -99.200 -91.000 PHE 26 1.000 57.345 13.346 64.363 -99.200 -91.000 PHE 28 1.000 57.171 9.025 59.951 -99.200 -91.000 TYR 66 0.840 64.981 15.545 60.056 -99.200 -91.000 TYR 77 0.840 62.074 -5.281 61.920 -99.200 -91.000 TYR 87 0.840 71.334 1.170 68.802 -99.200 -91.000 TYR 90 0.840 77.347 4.591 63.510 -99.200 -91.000 PHE 91 1.000 71.088 5.327 66.610 -99.200 -91.000 TYR 119 0.840 60.106 16.766 66.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyyE1 MET 1 HA 0.05 0.04 0.15 -0.75 4.52 4.01 2dyyE1 LYS 2 H 0.04 0.25 0.07 -0.55 8.42 8.23 2dyyE1 LYS 2 HA 0.07 0.44 1.12 -0.75 4.32 5.19 2dyyE1 LYS 2 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 2dyyE1 LYS 2 HB3 0.03 -0.03 0.17 -0.04 1.79 1.92 2dyyE1 LYS 2 HG2 0.02 -0.05 0.02 -0.04 1.46 1.40 2dyyE1 LYS 2 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.38 2dyyE1 LYS 2 HD2 0.04 0.16 -0.12 -0.04 1.69 1.73 2dyyE1 LYS 2 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 2dyyE1 LYS 2 HE2 0.02 -0.04 -0.18 -0.04 2.99 2.75 2dyyE1 LYS 2 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.82 2dyyE1 GLU 3 H 0.07 0.58 0.27 -0.55 8.60 8.97 2dyyE1 GLU 3 HA 0.04 0.16 1.13 -0.75 4.29 4.87 2dyyE1 GLU 3 HB2 0.05 0.09 0.01 -0.04 2.09 2.20 2dyyE1 GLU 3 HB3 0.04 0.01 -0.08 -0.04 1.99 1.92 2dyyE1 GLU 3 HG2 0.07 0.01 -0.09 -0.04 2.34 2.28 2dyyE1 GLU 3 HG3 0.08 -0.08 0.08 -0.04 2.34 2.38 2dyyE1 VAL 4 H 0.04 0.13 0.20 -0.55 8.24 8.06 2dyyE1 VAL 4 HA 0.05 0.15 0.81 -0.75 4.13 4.38 2dyyE1 VAL 4 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2dyyE1 VAL 4 HG13 0.02 -0.00 0.10 -0.04 0.97 1.05 2dyyE1 VAL 4 HG23 0.04 -0.00 -0.09 -0.04 0.95 0.86 2dyyE1 ILE 5 H 0.06 0.64 0.36 -0.55 8.25 8.77 2dyyE1 ILE 5 HA 0.08 0.19 0.84 -0.75 4.18 4.53 2dyyE1 ILE 5 HB 0.04 -0.09 -0.00 -0.04 1.89 1.80 2dyyE1 ILE 5 HG12 0.06 0.02 -0.28 -0.04 1.49 1.24 2dyyE1 ILE 5 HG13 0.04 -0.01 -0.22 -0.04 1.21 0.97 2dyyE1 ILE 5 HG23 0.02 0.02 -0.27 -0.04 0.93 0.66 2dyyE1 ILE 5 HD13 0.07 0.05 -0.20 -0.04 0.88 0.76 2dyyE1 PHE 6 H 0.12 0.32 0.12 -0.55 8.34 8.34 2dyyE1 PHE 6 HA -0.02 0.09 0.74 -0.75 4.62 4.68 2dyyE1 PHE 6 HB2 -0.02 0.05 -0.12 -0.04 3.15 3.01 2dyyE1 PHE 6 HB3 -0.01 0.00 0.03 -0.04 3.06 3.04 2dyyE1 PHE 6 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 2dyyE1 PHE 6 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.26 2dyyE1 PHE 6 HZ -0.02 0.00 -0.07 -0.04 7.32 7.19 2dyyE1 THR 7 H -0.66 0.31 0.12 -0.55 8.28 7.50 2dyyE1 THR 7 HA -0.30 0.19 0.85 -0.75 4.39 4.37 2dyyE1 THR 7 HB -0.12 0.12 -0.12 -0.04 4.32 4.16 2dyyE1 THR 7 HG23 -0.16 -0.01 -0.19 -0.04 1.22 0.81 2dyyE1 GLU 8 H -0.22 0.19 0.13 -0.55 8.60 8.16 2dyyE1 GLU 8 HA -0.24 0.16 0.47 -0.75 4.29 3.93 2dyyE1 GLU 8 HB2 -0.05 -0.02 0.08 -0.04 2.09 2.05 2dyyE1 GLU 8 HB3 -0.03 0.05 0.08 -0.04 1.99 2.05 2dyyE1 GLU 8 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 2dyyE1 GLU 8 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2dyyE1 ASN 9 H -0.15 -0.04 -0.41 -0.55 8.53 7.39 2dyyE1 ASN 9 HA -0.06 0.09 0.39 -0.75 4.76 4.43 2dyyE1 ASN 9 HB2 -0.07 0.00 -0.06 -0.04 2.88 2.71 2dyyE1 ASN 9 HB3 -0.04 0.02 0.09 -0.04 2.79 2.82 2dyyE1 ASN 9 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2dyyE1 ASN 9 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.71 2dyyE1 ALA 10 H -0.16 0.38 -0.48 -0.55 8.40 7.60 2dyyE1 ALA 10 HA -0.05 0.17 0.90 -0.75 4.34 4.61 2dyyE1 ALA 10 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 2dyyE1 PRO 11 HA -0.00 -0.03 0.37 -0.51 4.44 4.27 2dyyE1 PRO 11 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 2dyyE1 PRO 11 HB3 0.02 0.00 0.02 -0.04 2.02 2.02 2dyyE1 PRO 11 HG2 0.01 0.05 0.17 -0.04 2.03 2.22 2dyyE1 PRO 11 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2dyyE1 PRO 11 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 2dyyE1 PRO 11 HD3 -0.02 0.13 0.28 -0.04 3.65 4.00 2dyyE1 LYS 12 H 0.02 0.05 0.17 -0.55 8.42 8.10 2dyyE1 LYS 12 HA 0.06 0.15 0.52 -0.75 4.32 4.30 2dyyE1 LYS 12 HB2 0.06 -0.06 0.12 -0.04 1.87 1.95 2dyyE1 LYS 12 HB3 0.10 0.04 -0.06 -0.04 1.79 1.82 2dyyE1 LYS 12 HG2 0.25 0.01 0.04 -0.04 1.46 1.72 2dyyE1 LYS 12 HG3 0.06 0.06 0.08 -0.04 1.46 1.62 2dyyE1 LYS 12 HD2 0.08 -0.01 0.02 -0.04 1.69 1.73 2dyyE1 LYS 12 HD3 0.13 -0.01 -0.00 -0.04 1.68 1.75 2dyyE1 LYS 12 HE2 0.12 -0.03 0.00 -0.04 2.99 3.03 2dyyE1 LYS 12 HE3 0.36 -0.03 -0.01 -0.04 2.99 3.27 2dyyE1 PRO 13 HA -0.15 0.04 0.52 -0.51 4.44 4.33 2dyyE1 PRO 13 HB2 -0.75 0.17 -0.11 -0.04 2.28 1.55 2dyyE1 PRO 13 HB3 -0.67 0.01 -0.16 -0.04 2.02 1.16 2dyyE1 PRO 13 HG2 -0.08 0.03 0.23 -0.04 2.03 2.17 2dyyE1 PRO 13 HG3 -0.07 -0.11 0.17 -0.04 2.03 1.98 2dyyE1 PRO 13 HD2 0.25 0.03 0.23 -0.04 3.68 4.15 2dyyE1 PRO 13 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 2dyyE1 ILE 14 H 0.14 0.19 0.13 -0.55 8.25 8.17 2dyyE1 ILE 14 HA 0.05 0.13 0.79 -0.75 4.18 4.39 2dyyE1 ILE 14 HB 0.10 -0.03 0.20 -0.04 1.89 2.12 2dyyE1 ILE 14 HG12 0.04 -0.01 -0.04 -0.04 1.49 1.43 2dyyE1 ILE 14 HG13 0.05 0.13 -0.14 -0.04 1.21 1.21 2dyyE1 ILE 14 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.82 2dyyE1 ILE 14 HD13 0.04 -0.01 0.01 -0.04 0.88 0.88 2dyyE1 GLY 15 H 0.06 0.29 0.14 -0.55 8.43 8.38 2dyyE1 GLY 15 HA2 0.08 -0.00 0.28 -0.51 4.01 3.86 2dyyE1 GLY 15 HA3 0.17 0.21 0.85 -0.51 4.01 4.72 2dyyE1 PRO 16 HA 0.06 0.13 0.53 -0.51 4.44 4.66 2dyyE1 PRO 16 HB2 0.04 0.02 0.21 -0.04 2.28 2.52 2dyyE1 PRO 16 HB3 0.04 0.00 0.11 -0.04 2.02 2.13 2dyyE1 PRO 16 HG2 0.05 0.04 0.03 -0.04 2.03 2.11 2dyyE1 PRO 16 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 2dyyE1 PRO 16 HD2 0.07 0.13 0.16 -0.04 3.68 4.00 2dyyE1 PRO 16 HD3 0.05 0.09 0.14 -0.04 3.65 3.88 2dyyE1 TYR 17 H 0.16 0.58 -0.32 -0.55 8.29 8.17 2dyyE1 TYR 17 HA 0.01 0.09 0.51 -0.75 4.56 4.41 2dyyE1 TYR 17 HB2 0.01 -0.03 0.08 -0.04 3.06 3.08 2dyyE1 TYR 17 HB3 0.01 0.00 -0.40 -0.04 2.98 2.55 2dyyE1 TYR 17 HD2 0.02 -0.02 -0.27 -0.04 7.15 6.83 2dyyE1 TYR 17 HE2 0.02 0.05 -0.15 -0.04 6.85 6.72 2dyyE1 SER 18 H 0.11 0.13 0.09 -0.55 8.46 8.24 2dyyE1 SER 18 HA -0.13 0.26 1.02 -0.75 4.49 4.89 2dyyE1 SER 18 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.89 2dyyE1 SER 18 HB3 0.03 0.04 0.17 -0.04 3.93 4.12 2dyyE1 GLN 19 H -0.00 0.24 0.26 -0.55 8.47 8.42 2dyyE1 GLN 19 HA -0.03 0.10 0.50 -0.75 4.36 4.17 2dyyE1 GLN 19 HB2 0.01 0.12 0.18 -0.04 2.15 2.41 2dyyE1 GLN 19 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 2dyyE1 GLN 19 HG2 -0.05 0.15 0.05 -0.04 2.40 2.50 2dyyE1 GLN 19 HG3 0.01 -0.05 0.16 -0.04 2.39 2.47 2dyyE1 GLN 19 HE21 -0.29 0.22 -0.04 -0.04 6.97 6.82 2dyyE1 GLN 19 HE22 -0.09 0.53 -0.26 -0.04 7.69 7.83 2dyyE1 ALA 20 H 0.04 0.25 0.13 -0.55 8.40 8.27 2dyyE1 ALA 20 HA 0.08 0.22 0.66 -0.75 4.34 4.55 2dyyE1 ALA 20 HB3 0.03 0.01 -0.13 -0.04 1.41 1.28 2dyyE1 ILE 21 H 0.13 0.61 0.33 -0.55 8.25 8.77 2dyyE1 ILE 21 HA 0.08 0.18 0.95 -0.75 4.18 4.63 2dyyE1 ILE 21 HB 0.10 -0.04 0.08 -0.04 1.89 1.99 2dyyE1 ILE 21 HG12 0.08 -0.04 -0.22 -0.04 1.49 1.27 2dyyE1 ILE 21 HG13 0.03 -0.00 -0.07 -0.04 1.21 1.13 2dyyE1 ILE 21 HG23 0.05 0.00 -0.23 -0.04 0.93 0.71 2dyyE1 ILE 21 HD13 0.04 0.03 -0.08 -0.04 0.88 0.84 2dyyE1 LYS 22 H 0.09 0.78 0.30 -0.55 8.42 9.04 2dyyE1 LYS 22 HA 0.15 0.20 1.04 -0.75 4.32 4.96 2dyyE1 LYS 22 HB2 0.10 -0.04 -0.00 -0.04 1.87 1.88 2dyyE1 LYS 22 HB3 0.10 -0.10 0.20 -0.04 1.79 1.95 2dyyE1 LYS 22 HG2 0.15 0.10 -0.25 -0.04 1.46 1.43 2dyyE1 LYS 22 HG3 0.21 0.03 -0.11 -0.04 1.46 1.55 2dyyE1 LYS 22 HD2 0.19 0.02 -0.05 -0.04 1.69 1.81 2dyyE1 LYS 22 HD3 0.11 -0.10 -0.07 -0.04 1.68 1.58 2dyyE1 LYS 22 HE2 0.08 -0.04 -0.04 -0.04 2.99 2.94 2dyyE1 LYS 22 HE3 0.09 0.05 -0.07 -0.04 2.99 3.02 2dyyE1 ALA 23 H 0.30 0.68 0.17 -0.55 8.40 9.00 2dyyE1 ALA 23 HA 0.13 0.32 1.10 -0.75 4.34 5.14 2dyyE1 ALA 23 HB3 0.17 -0.04 -0.00 -0.04 1.41 1.49 2dyyE1 GLY 24 H 0.12 0.72 0.29 -0.55 8.43 9.02 2dyyE1 GLY 24 HA2 0.10 0.02 0.41 -0.51 4.01 4.02 2dyyE1 GLY 24 HA3 0.18 -0.07 0.56 -0.51 4.01 4.17 2dyyE1 ASN 25 H 0.15 0.05 0.27 -0.55 8.53 8.45 2dyyE1 ASN 25 HA -0.01 0.23 0.70 -0.75 4.76 4.93 2dyyE1 ASN 25 HB2 -0.12 -0.06 0.11 -0.04 2.88 2.76 2dyyE1 ASN 25 HB3 -0.48 0.07 0.20 -0.04 2.79 2.53 2dyyE1 ASN 25 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2dyyE1 ASN 25 HD22 0.07 -0.03 0.04 -0.04 7.74 7.78 2dyyE1 PHE 26 H 0.36 0.54 0.02 -0.55 8.34 8.70 2dyyE1 PHE 26 HA 0.13 0.29 1.04 -0.75 4.62 5.32 2dyyE1 PHE 26 HB2 0.35 0.08 0.17 -0.04 3.15 3.72 2dyyE1 PHE 26 HB3 -0.15 -0.03 0.03 -0.04 3.06 2.86 2dyyE1 PHE 26 HD2 0.07 0.06 0.04 -0.04 7.28 7.41 2dyyE1 PHE 26 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 2dyyE1 PHE 26 HZ -0.16 -0.01 -0.03 -0.04 7.32 7.09 2dyyE1 LEU 27 H -0.08 0.54 0.33 -0.55 8.37 8.61 2dyyE1 LEU 27 HA 0.02 0.24 1.02 -0.75 4.35 4.88 2dyyE1 LEU 27 HB2 -1.02 0.07 -0.15 -0.04 1.64 0.50 2dyyE1 LEU 27 HB3 -0.57 -0.14 0.10 -0.04 1.64 0.99 2dyyE1 LEU 27 HG -0.17 -0.02 -0.35 -0.04 1.64 1.06 2dyyE1 LEU 27 HD13 -0.07 0.05 -0.22 -0.04 0.93 0.65 2dyyE1 LEU 27 HD23 -0.45 -0.00 -0.20 -0.04 0.89 0.19 2dyyE1 PHE 28 H 0.31 0.81 0.33 -0.55 8.34 9.24 2dyyE1 PHE 28 HA 0.03 0.16 1.07 -0.75 4.62 5.12 2dyyE1 PHE 28 HB2 0.03 -0.03 0.20 -0.04 3.15 3.31 2dyyE1 PHE 28 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 2dyyE1 PHE 28 HD2 0.04 0.05 -0.08 -0.04 7.28 7.24 2dyyE1 PHE 28 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2dyyE1 PHE 28 HZ -0.29 -0.01 -0.04 -0.04 7.32 6.94 2dyyE1 ILE 29 H 0.03 0.60 0.37 -0.55 8.25 8.70 2dyyE1 ILE 29 HA 0.07 0.16 1.14 -0.75 4.18 4.79 2dyyE1 ILE 29 HB 0.03 -0.12 0.24 -0.04 1.89 2.00 2dyyE1 ILE 29 HG12 -0.02 -0.02 -0.24 -0.04 1.49 1.17 2dyyE1 ILE 29 HG13 -0.05 0.07 -0.13 -0.04 1.21 1.06 2dyyE1 ILE 29 HG23 0.04 0.08 -0.00 -0.04 0.93 1.00 2dyyE1 ILE 29 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 2dyyE1 ALA 30 H 0.10 0.63 0.33 -0.55 8.40 8.91 2dyyE1 ALA 30 HA 0.13 -0.08 0.39 -0.75 4.34 4.03 2dyyE1 ALA 30 HB3 0.24 0.02 0.13 -0.04 1.41 1.75 2dyyE1 GLY 31 H 0.07 0.02 0.14 -0.55 8.43 8.12 2dyyE1 GLY 31 HA2 0.08 0.12 0.34 -0.51 4.01 4.04 2dyyE1 GLY 31 HA3 0.02 -0.07 0.26 -0.51 4.01 3.71 2dyyE1 GLN 32 H 0.07 0.58 0.39 -0.55 8.47 8.96 2dyyE1 GLN 32 HA 0.06 0.16 0.98 -0.75 4.36 4.81 2dyyE1 GLN 32 HB2 0.04 -0.02 0.22 -0.04 2.15 2.35 2dyyE1 GLN 32 HB3 0.03 0.00 0.08 -0.04 2.02 2.08 2dyyE1 GLN 32 HG2 0.05 0.25 -0.01 -0.04 2.40 2.65 2dyyE1 GLN 32 HG3 0.03 -0.10 -0.07 -0.04 2.39 2.21 2dyyE1 GLN 32 HE21 0.07 -0.05 -0.10 -0.04 6.97 6.86 2dyyE1 GLN 32 HE22 0.08 0.29 -0.37 -0.04 7.69 7.66 2dyyE1 ILE 33 H 0.04 0.20 0.20 -0.55 8.25 8.14 2dyyE1 ILE 33 HA 0.03 0.30 0.99 -0.75 4.18 4.74 2dyyE1 ILE 33 HB 0.02 0.03 0.04 -0.04 1.89 1.93 2dyyE1 ILE 33 HG12 0.04 0.02 0.03 -0.04 1.49 1.54 2dyyE1 ILE 33 HG13 0.03 -0.06 -0.20 -0.04 1.21 0.94 2dyyE1 ILE 33 HG23 0.01 0.01 -0.15 -0.04 0.93 0.75 2dyyE1 ILE 33 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 2dyyE1 PRO 34 HA 0.01 0.12 0.42 -0.51 4.44 4.47 2dyyE1 PRO 34 HB2 0.01 -0.12 0.29 -0.04 2.28 2.42 2dyyE1 PRO 34 HB3 0.01 0.22 0.26 -0.04 2.02 2.48 2dyyE1 PRO 34 HG2 0.01 0.02 0.15 -0.04 2.03 2.18 2dyyE1 PRO 34 HG3 0.02 -0.10 0.18 -0.04 2.03 2.09 2dyyE1 PRO 34 HD2 0.02 0.11 0.25 -0.04 3.68 4.01 2dyyE1 PRO 34 HD3 0.02 0.33 0.28 -0.04 3.65 4.24 2dyyE1 ILE 35 H 0.01 0.58 0.22 -0.55 8.25 8.51 2dyyE1 ILE 35 HA 0.01 0.16 0.67 -0.75 4.18 4.27 2dyyE1 ILE 35 HB 0.01 0.04 -0.01 -0.04 1.89 1.89 2dyyE1 ILE 35 HG12 0.02 0.02 -0.32 -0.04 1.49 1.16 2dyyE1 ILE 35 HG13 0.02 -0.11 -0.46 -0.04 1.21 0.62 2dyyE1 ILE 35 HG23 0.01 -0.02 -0.56 -0.04 0.93 0.32 2dyyE1 ILE 35 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2dyyE1 ASP 36 H 0.01 0.95 0.21 -0.55 8.40 9.01 2dyyE1 ASP 36 HA 0.00 0.16 0.62 -0.75 4.63 4.66 2dyyE1 ASP 36 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 2dyyE1 ASP 36 HB3 0.01 -0.16 0.22 -0.04 2.70 2.72 2dyyE1 PRO 37 HA -0.00 0.04 0.31 -0.51 4.44 4.29 2dyyE1 PRO 37 HB2 -0.03 0.19 -0.22 -0.04 2.28 2.19 2dyyE1 PRO 37 HB3 -0.03 -0.03 -0.43 -0.04 2.02 1.49 2dyyE1 PRO 37 HG2 -0.01 -0.09 0.04 -0.04 2.03 1.93 2dyyE1 PRO 37 HG3 -0.02 0.30 -0.03 -0.04 2.03 2.23 2dyyE1 PRO 37 HD2 -0.01 0.01 0.32 -0.04 3.68 3.96 2dyyE1 PRO 37 HD3 -0.01 0.36 0.21 -0.04 3.65 4.17 2dyyE1 LYS 38 H -0.00 0.09 -0.22 -0.55 8.42 7.73 2dyyE1 LYS 38 HA -0.00 0.12 0.38 -0.75 4.32 4.07 2dyyE1 LYS 38 HB2 -0.00 -0.07 0.04 -0.04 1.87 1.79 2dyyE1 LYS 38 HB3 0.00 0.03 -0.04 -0.04 1.79 1.73 2dyyE1 LYS 38 HG2 -0.01 0.00 0.00 -0.04 1.46 1.42 2dyyE1 LYS 38 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 2dyyE1 LYS 38 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 2dyyE1 LYS 38 HD3 -0.00 0.06 0.01 -0.04 1.68 1.70 2dyyE1 LYS 38 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2dyyE1 LYS 38 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 2dyyE1 THR 39 H 0.00 0.06 -0.30 -0.55 8.28 7.49 2dyyE1 THR 39 HA 0.01 0.22 0.87 -0.75 4.39 4.74 2dyyE1 THR 39 HB 0.00 -0.06 -0.02 -0.04 4.32 4.20 2dyyE1 THR 39 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 2dyyE1 GLY 40 H 0.01 0.73 0.14 -0.55 8.43 8.76 2dyyE1 GLY 40 HA2 0.01 -0.03 0.22 -0.51 4.01 3.71 2dyyE1 GLY 40 HA3 0.01 0.08 0.43 -0.51 4.01 4.03 2dyyE1 GLU 41 H 0.01 0.08 -0.14 -0.55 8.60 8.00 2dyyE1 GLU 41 HA 0.01 0.21 0.91 -0.75 4.29 4.66 2dyyE1 GLU 41 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.96 2dyyE1 GLU 41 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2dyyE1 GLU 41 HG2 0.01 0.01 -0.09 -0.04 2.34 2.23 2dyyE1 GLU 41 HG3 0.01 0.12 -0.47 -0.04 2.34 1.96 2dyyE1 ILE 42 H 0.01 0.14 0.16 -0.55 8.25 8.01 2dyyE1 ILE 42 HA 0.01 0.30 0.68 -0.75 4.18 4.42 2dyyE1 ILE 42 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 2dyyE1 ILE 42 HG12 0.01 0.01 -0.08 -0.04 1.49 1.39 2dyyE1 ILE 42 HG13 0.01 -0.06 0.10 -0.04 1.21 1.23 2dyyE1 ILE 42 HG23 0.01 0.00 0.06 -0.04 0.93 0.96 2dyyE1 ILE 42 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 2dyyE1 VAL 43 H 0.01 0.40 0.18 -0.55 8.24 8.29 2dyyE1 VAL 43 HA 0.01 0.13 0.34 -0.75 4.13 3.85 2dyyE1 VAL 43 HB 0.01 0.01 -0.02 -0.04 2.12 2.07 2dyyE1 VAL 43 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 2dyyE1 VAL 43 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 2dyyE1 GLY 45 HA2 0.01 -0.11 0.46 -0.51 4.01 3.86 2dyyE1 GLY 45 HA3 0.01 0.01 0.02 -0.51 4.01 3.54 2dyyE1 ASP 46 H 0.01 0.21 0.20 -0.55 8.40 8.28 2dyyE1 ASP 46 HA 0.01 0.19 0.69 -0.75 4.63 4.76 2dyyE1 ASP 46 HB2 0.01 -0.04 0.15 -0.04 2.71 2.80 2dyyE1 ASP 46 HB3 0.01 0.12 0.14 -0.04 2.70 2.93 2dyyE1 ILE 47 H 0.01 0.23 0.19 -0.55 8.25 8.13 2dyyE1 ILE 47 HA 0.02 0.07 0.34 -0.75 4.18 3.86 2dyyE1 ILE 47 HB 0.02 0.12 0.13 -0.04 1.89 2.12 2dyyE1 ILE 47 HG12 0.02 0.02 -0.09 -0.04 1.49 1.40 2dyyE1 ILE 47 HG13 0.03 -0.03 -0.31 -0.04 1.21 0.86 2dyyE1 ILE 47 HG23 0.02 0.00 0.04 -0.04 0.93 0.95 2dyyE1 ILE 47 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 2dyyE1 LYS 48 H 0.02 0.11 -0.22 -0.55 8.42 7.77 2dyyE1 LYS 48 HA 0.03 0.05 0.31 -0.75 4.32 3.97 2dyyE1 LYS 48 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 2dyyE1 LYS 48 HB3 0.03 0.09 -0.10 -0.04 1.79 1.77 2dyyE1 LYS 48 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 2dyyE1 LYS 48 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2dyyE1 LYS 48 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 2dyyE1 LYS 48 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 2dyyE1 LYS 48 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 2dyyE1 LYS 48 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2dyyE1 ASP 49 H 0.02 0.33 -0.25 -0.55 8.40 7.95 2dyyE1 ASP 49 HA 0.02 0.10 0.61 -0.75 4.63 4.61 2dyyE1 ASP 49 HB2 0.01 0.13 0.05 -0.04 2.71 2.87 2dyyE1 ASP 49 HB3 0.01 0.04 -0.08 -0.04 2.70 2.63 2dyyE1 GLN 50 H 0.02 0.48 -0.05 -0.55 8.47 8.37 2dyyE1 GLN 50 HA 0.01 0.04 0.50 -0.75 4.36 4.16 2dyyE1 GLN 50 HB2 0.02 0.01 0.03 -0.04 2.15 2.17 2dyyE1 GLN 50 HB3 0.02 -0.02 0.03 -0.04 2.02 2.01 2dyyE1 GLN 50 HG2 0.01 -0.01 0.12 -0.04 2.40 2.48 2dyyE1 GLN 50 HG3 0.01 0.06 -0.06 -0.04 2.39 2.36 2dyyE1 GLN 50 HE21 0.01 0.02 0.09 -0.04 6.97 7.05 2dyyE1 GLN 50 HE22 0.01 0.27 0.03 -0.04 7.69 7.96 2dyyE1 THR 51 H 0.02 0.71 -0.16 -0.55 8.28 8.31 2dyyE1 THR 51 HA 0.02 0.05 0.38 -0.75 4.39 4.10 2dyyE1 THR 51 HB 0.04 -0.04 0.05 -0.04 4.32 4.33 2dyyE1 THR 51 HG23 0.04 -0.00 0.03 -0.04 1.22 1.25 2dyyE1 ARG 52 H 0.01 0.26 -0.44 -0.55 8.46 7.73 2dyyE1 ARG 52 HA -0.07 0.07 0.47 -0.75 4.34 4.06 2dyyE1 ARG 52 HB2 0.05 0.10 0.14 -0.04 1.90 2.15 2dyyE1 ARG 52 HB3 0.03 0.08 0.11 -0.04 1.80 1.98 2dyyE1 ARG 52 HG2 0.11 -0.05 -0.01 -0.04 1.67 1.69 2dyyE1 ARG 52 HG3 0.18 -0.01 0.02 -0.04 1.67 1.82 2dyyE1 ARG 52 HD2 0.05 0.01 -0.09 -0.04 3.22 3.15 2dyyE1 ARG 52 HD3 0.09 -0.00 -0.04 -0.04 3.22 3.22 2dyyE1 GLN 53 H -0.00 0.47 -0.10 -0.55 8.47 8.29 2dyyE1 GLN 53 HA -0.01 0.06 0.45 -0.75 4.36 4.10 2dyyE1 GLN 53 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 2dyyE1 GLN 53 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2dyyE1 GLN 53 HG2 0.00 -0.06 -0.41 -0.04 2.40 1.89 2dyyE1 GLN 53 HG3 -0.00 0.05 -0.23 -0.04 2.39 2.17 2dyyE1 GLN 53 HE21 -0.00 -0.03 0.08 -0.04 6.97 6.98 2dyyE1 GLN 53 HE22 -0.01 0.10 0.11 -0.04 7.69 7.85 2dyyE1 VAL 54 H -0.02 0.44 -0.29 -0.55 8.24 7.82 2dyyE1 VAL 54 HA -0.01 0.10 0.24 -0.75 4.13 3.71 2dyyE1 VAL 54 HB -0.01 0.06 0.02 -0.04 2.12 2.15 2dyyE1 VAL 54 HG13 0.03 -0.03 -0.19 -0.04 0.97 0.74 2dyyE1 VAL 54 HG23 0.02 0.05 -0.18 -0.04 0.95 0.80 2dyyE1 LEU 55 H -0.16 0.38 -0.30 -0.55 8.37 7.74 2dyyE1 LEU 55 HA -0.20 0.03 0.37 -0.75 4.35 3.79 2dyyE1 LEU 55 HB2 -0.57 0.15 0.15 -0.04 1.64 1.33 2dyyE1 LEU 55 HB3 -1.61 -0.01 -0.07 -0.04 1.64 -0.09 2dyyE1 LEU 55 HG -0.66 -0.03 -0.00 -0.04 1.64 0.90 2dyyE1 LEU 55 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 2dyyE1 LEU 55 HD23 -0.44 0.00 -0.11 -0.04 0.89 0.30 2dyyE1 GLU 56 H -0.14 0.39 -0.39 -0.55 8.60 7.91 2dyyE1 GLU 56 HA 0.02 0.01 0.43 -0.75 4.29 4.00 2dyyE1 GLU 56 HB2 -0.00 0.15 0.18 -0.04 2.09 2.38 2dyyE1 GLU 56 HB3 -0.01 0.09 0.09 -0.04 1.99 2.13 2dyyE1 GLU 56 HG2 0.02 -0.02 0.01 -0.04 2.34 2.31 2dyyE1 GLU 56 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 2dyyE1 ASN 57 H -0.04 0.49 -0.17 -0.55 8.53 8.26 2dyyE1 ASN 57 HA -0.02 0.08 0.51 -0.75 4.76 4.58 2dyyE1 ASN 57 HB2 -0.01 0.13 0.23 -0.04 2.88 3.19 2dyyE1 ASN 57 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.80 2dyyE1 ASN 57 HD21 -0.00 0.22 0.20 -0.04 7.03 7.41 2dyyE1 ASN 57 HD22 0.00 0.03 0.13 -0.04 7.74 7.86 2dyyE1 ILE 58 H -0.03 0.51 -0.13 -0.55 8.25 8.05 2dyyE1 ILE 58 HA 0.01 0.05 0.38 -0.75 4.18 3.87 2dyyE1 ILE 58 HB -0.01 0.08 0.09 -0.04 1.89 2.00 2dyyE1 ILE 58 HG12 0.04 0.02 0.01 -0.04 1.49 1.51 2dyyE1 ILE 58 HG13 0.01 0.29 0.06 -0.04 1.21 1.53 2dyyE1 ILE 58 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.77 2dyyE1 ILE 58 HD13 0.09 -0.01 -0.15 -0.04 0.88 0.77 2dyyE1 LYS 59 H -0.03 0.47 -0.35 -0.55 8.42 7.96 2dyyE1 LYS 59 HA 0.03 -0.02 0.35 -0.75 4.32 3.93 2dyyE1 LYS 59 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 2dyyE1 LYS 59 HB3 0.04 0.14 0.10 -0.04 1.79 2.04 2dyyE1 LYS 59 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.34 2dyyE1 LYS 59 HG3 0.04 -0.09 0.04 -0.04 1.46 1.40 2dyyE1 LYS 59 HD2 0.12 0.01 -0.00 -0.04 1.69 1.77 2dyyE1 LYS 59 HD3 0.07 0.03 -0.02 -0.04 1.68 1.72 2dyyE1 LYS 59 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 2dyyE1 LYS 59 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 2dyyE1 ALA 60 H -0.01 0.43 -0.32 -0.55 8.40 7.95 2dyyE1 ALA 60 HA -0.01 0.01 0.42 -0.75 4.34 4.00 2dyyE1 ALA 60 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 2dyyE1 ILE 61 H -0.02 0.62 -0.10 -0.55 8.25 8.21 2dyyE1 ILE 61 HA -0.03 -0.05 0.25 -0.75 4.18 3.60 2dyyE1 ILE 61 HB -0.00 0.12 0.09 -0.04 1.89 2.05 2dyyE1 ILE 61 HG12 -0.04 -0.10 -0.05 -0.04 1.49 1.25 2dyyE1 ILE 61 HG13 -0.03 0.07 0.05 -0.04 1.21 1.25 2dyyE1 ILE 61 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 2dyyE1 ILE 61 HD13 0.00 0.02 -0.07 -0.04 0.88 0.79 2dyyE1 LEU 62 H 0.01 0.70 -0.23 -0.55 8.37 8.30 2dyyE1 LEU 62 HA 0.00 -0.04 0.18 -0.75 4.35 3.74 2dyyE1 LEU 62 HB2 0.04 0.06 0.04 -0.04 1.64 1.74 2dyyE1 LEU 62 HB3 0.08 -0.02 -0.39 -0.04 1.64 1.26 2dyyE1 LEU 62 HG 0.02 0.09 -0.12 -0.04 1.64 1.59 2dyyE1 LEU 62 HD13 0.09 -0.04 -0.32 -0.04 0.93 0.62 2dyyE1 LEU 62 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.64 2dyyE1 GLU 63 H 0.03 0.54 -0.33 -0.55 8.60 8.29 2dyyE1 GLU 63 HA 0.05 0.17 0.54 -0.75 4.29 4.30 2dyyE1 GLU 63 HB2 0.02 0.23 0.20 -0.04 2.09 2.49 2dyyE1 GLU 63 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2dyyE1 GLU 63 HG2 0.01 -0.05 0.01 -0.04 2.34 2.26 2dyyE1 GLU 63 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 2dyyE1 ALA 64 H 0.01 0.58 -0.15 -0.55 8.40 8.29 2dyyE1 ALA 64 HA 0.01 0.02 0.44 -0.75 4.34 4.05 2dyyE1 ALA 64 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 2dyyE1 ALA 65 H 0.08 0.32 -0.50 -0.55 8.40 7.75 2dyyE1 ALA 65 HA 0.09 0.14 0.73 -0.75 4.34 4.55 2dyyE1 ALA 65 HB3 0.13 -0.01 -0.05 -0.04 1.41 1.44 2dyyE1 GLY 66 H 0.09 0.33 -0.25 -0.55 8.43 8.05 2dyyE1 GLY 66 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 2dyyE1 GLY 66 HA3 -0.01 0.10 0.65 -0.51 4.01 4.25 2dyyE1 TYR 67 H 0.26 0.45 0.04 -0.55 8.29 8.49 2dyyE1 TYR 67 HA -0.03 0.13 0.73 -0.75 4.56 4.64 2dyyE1 TYR 67 HB2 0.00 0.10 -0.02 -0.04 3.06 3.10 2dyyE1 TYR 67 HB3 -0.00 -0.07 -0.02 -0.04 2.98 2.85 2dyyE1 TYR 67 HD2 -0.02 -0.04 -0.36 -0.04 7.15 6.68 2dyyE1 TYR 67 HE2 -0.07 -0.01 -0.26 -0.04 6.85 6.47 2dyyE1 SER 68 H 0.13 0.14 0.13 -0.55 8.46 8.32 2dyyE1 SER 68 HA 0.06 0.27 0.78 -0.75 4.49 4.84 2dyyE1 SER 68 HB2 0.02 -0.05 0.14 -0.04 3.95 4.02 2dyyE1 SER 68 HB3 0.02 0.14 -0.12 -0.04 3.93 3.93 2dyyE1 LEU 69 H 0.04 0.22 0.15 -0.55 8.37 8.23 2dyyE1 LEU 69 HA 0.13 0.11 0.43 -0.75 4.35 4.26 2dyyE1 LEU 69 HB2 0.00 -0.02 0.16 -0.04 1.64 1.74 2dyyE1 LEU 69 HB3 0.00 0.12 0.10 -0.04 1.64 1.83 2dyyE1 LEU 69 HG 0.02 -0.04 0.04 -0.04 1.64 1.62 2dyyE1 LEU 69 HD13 -0.03 0.04 0.06 -0.04 0.93 0.96 2dyyE1 LEU 69 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 2dyyE1 ASN 70 H 0.06 0.01 -0.32 -0.55 8.53 7.72 2dyyE1 ASN 70 HA 0.08 0.14 0.55 -0.75 4.76 4.77 2dyyE1 ASN 70 HB2 0.03 -0.05 -0.00 -0.04 2.88 2.83 2dyyE1 ASN 70 HB3 0.04 0.09 0.05 -0.04 2.79 2.93 2dyyE1 ASN 70 HD21 0.00 0.02 -0.01 -0.04 7.03 7.00 2dyyE1 ASN 70 HD22 0.01 -0.02 0.01 -0.04 7.74 7.69 2dyyE1 ASP 71 H 0.10 0.29 -0.38 -0.55 8.40 7.87 2dyyE1 ASP 71 HA 0.10 0.23 0.67 -0.75 4.63 4.87 2dyyE1 ASP 71 HB2 0.23 0.09 0.09 -0.04 2.71 3.08 2dyyE1 ASP 71 HB3 0.27 -0.01 -0.00 -0.04 2.70 2.91 2dyyE1 VAL 72 H 0.13 0.16 -0.30 -0.55 8.24 7.69 2dyyE1 VAL 72 HA 0.06 0.02 0.55 -0.75 4.13 4.01 2dyyE1 VAL 72 HB 0.15 0.11 0.07 -0.04 2.12 2.40 2dyyE1 VAL 72 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 2dyyE1 VAL 72 HG23 0.23 -0.02 -0.02 -0.04 0.95 1.09 2dyyE1 ILE 73 H 0.02 0.47 0.48 -0.55 8.25 8.68 2dyyE1 ILE 73 HA 0.02 0.27 1.03 -0.75 4.18 4.74 2dyyE1 ILE 73 HB 0.04 -0.05 0.10 -0.04 1.89 1.94 2dyyE1 ILE 73 HG12 0.08 0.08 -0.08 -0.04 1.49 1.53 2dyyE1 ILE 73 HG13 0.03 -0.02 -0.17 -0.04 1.21 1.01 2dyyE1 ILE 73 HG23 0.12 0.06 -0.06 -0.04 0.93 1.01 2dyyE1 ILE 73 HD13 0.25 -0.02 -0.11 -0.04 0.88 0.96 2dyyE1 LYS 74 H -0.04 0.29 0.31 -0.55 8.42 8.44 2dyyE1 LYS 74 HA -0.06 0.41 0.93 -0.75 4.32 4.85 2dyyE1 LYS 74 HB2 -0.03 0.05 -0.16 -0.04 1.87 1.69 2dyyE1 LYS 74 HB3 -0.04 -0.11 0.09 -0.04 1.79 1.69 2dyyE1 LYS 74 HG2 -0.04 0.01 -0.32 -0.04 1.46 1.07 2dyyE1 LYS 74 HG3 -0.04 0.05 -0.06 -0.04 1.46 1.37 2dyyE1 LYS 74 HD2 -0.03 0.00 -0.07 -0.04 1.69 1.55 2dyyE1 LYS 74 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.47 2dyyE1 LYS 74 HE2 -0.02 -0.02 -0.18 -0.04 2.99 2.74 2dyyE1 LYS 74 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.82 2dyyE1 VAL 75 H -0.09 0.79 0.37 -0.55 8.24 8.76 2dyyE1 VAL 75 HA -0.05 0.24 1.20 -0.75 4.13 4.77 2dyyE1 VAL 75 HB -0.10 -0.01 0.04 -0.04 2.12 2.00 2dyyE1 VAL 75 HG13 0.08 -0.00 -0.17 -0.04 0.97 0.84 2dyyE1 VAL 75 HG23 -0.47 -0.01 -0.18 -0.04 0.95 0.25 2dyyE1 THR 76 H -0.00 0.78 0.37 -0.55 8.28 8.88 2dyyE1 THR 76 HA -0.13 0.22 1.15 -0.75 4.39 4.88 2dyyE1 THR 76 HB 0.03 -0.10 0.13 -0.04 4.32 4.34 2dyyE1 THR 76 HG23 -0.32 -0.01 -0.09 -0.04 1.22 0.76 2dyyE1 VAL 77 H -0.21 0.77 0.46 -0.55 8.24 8.71 2dyyE1 VAL 77 HA -0.01 0.27 1.32 -0.75 4.13 4.95 2dyyE1 VAL 77 HB -0.14 -0.06 0.17 -0.04 2.12 2.06 2dyyE1 VAL 77 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2dyyE1 VAL 77 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.69 2dyyE1 TYR 78 H 0.16 0.81 0.41 -0.55 8.29 9.12 2dyyE1 TYR 78 HA -0.01 0.20 1.06 -0.75 4.56 5.05 2dyyE1 TYR 78 HB2 0.00 -0.04 0.17 -0.04 3.06 3.15 2dyyE1 TYR 78 HB3 -0.00 0.02 -0.04 -0.04 2.98 2.91 2dyyE1 TYR 78 HD2 -0.00 0.06 -0.16 -0.04 7.15 7.00 2dyyE1 TYR 78 HE2 -0.00 -0.01 -0.12 -0.04 6.85 6.68 2dyyE1 LEU 79 H 0.04 0.64 0.41 -0.55 8.37 8.92 2dyyE1 LEU 79 HA 0.04 0.26 1.05 -0.75 4.35 4.95 2dyyE1 LEU 79 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 2dyyE1 LEU 79 HB3 0.01 -0.09 0.02 -0.04 1.64 1.54 2dyyE1 LEU 79 HG -0.02 0.01 -0.16 -0.04 1.64 1.44 2dyyE1 LEU 79 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2dyyE1 LEU 79 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 2dyyE1 LYS 80 H 0.03 0.28 0.17 -0.55 8.42 8.34 2dyyE1 LYS 80 HA 0.03 0.25 0.80 -0.75 4.32 4.64 2dyyE1 LYS 80 HB2 0.02 0.08 0.05 -0.04 1.87 1.98 2dyyE1 LYS 80 HB3 0.02 -0.08 0.32 -0.04 1.79 2.00 2dyyE1 LYS 80 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 2dyyE1 LYS 80 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 2dyyE1 LYS 80 HD2 0.01 0.31 -0.03 -0.04 1.69 1.94 2dyyE1 LYS 80 HD3 0.01 -0.09 0.04 -0.04 1.68 1.61 2dyyE1 LYS 80 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2dyyE1 LYS 80 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 2dyyE1 ASP 81 H 0.01 0.11 -0.22 -0.55 8.40 7.76 2dyyE1 ASP 81 HA 0.01 0.01 0.18 -0.75 4.63 4.07 2dyyE1 ASP 81 HB2 0.01 0.18 -0.12 -0.04 2.71 2.74 2dyyE1 ASP 81 HB3 0.00 -0.03 0.07 -0.04 2.70 2.70 2dyyE1 ALA 86 HA 0.00 0.08 0.21 -0.75 4.34 3.87 2dyyE1 ALA 86 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2dyyE1 LYS 87 H 0.01 0.20 0.16 -0.55 8.42 8.24 2dyyE1 LYS 87 HA 0.03 0.16 0.61 -0.75 4.32 4.36 2dyyE1 MET 88 H 0.02 0.24 -0.13 -0.55 8.47 8.05 2dyyE1 MET 88 HA 0.06 0.06 0.37 -0.75 4.52 4.25 2dyyE1 MET 88 HB2 0.04 0.02 0.01 -0.04 2.15 2.18 2dyyE1 MET 88 HB3 0.02 -0.03 0.01 -0.04 2.03 1.98 2dyyE1 MET 88 HG2 -0.01 0.03 -0.11 -0.04 2.63 2.50 2dyyE1 MET 88 HG3 -0.01 0.07 -0.32 -0.04 2.56 2.25 2dyyE1 MET 88 HE3 -0.21 0.01 -0.28 -0.04 2.10 1.58 2dyyE1 ASN 89 H 0.04 0.27 -0.76 -0.55 8.53 7.53 2dyyE1 ASN 89 HA 0.12 0.13 0.60 -0.75 4.76 4.86 2dyyE1 ASN 89 HB2 0.04 0.20 0.00 -0.04 2.88 3.08 2dyyE1 ASN 89 HB3 0.05 0.01 0.00 -0.04 2.79 2.82 2dyyE1 ASN 89 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 2dyyE1 ASN 89 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 2dyyE1 GLU 90 H 0.07 0.26 -0.26 -0.55 8.60 8.12 2dyyE1 GLU 90 HA 0.07 0.10 0.38 -0.75 4.29 4.09 2dyyE1 GLU 90 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 2dyyE1 GLU 90 HB3 0.05 0.09 0.18 -0.04 1.99 2.27 2dyyE1 GLU 90 HG2 0.04 0.00 -0.18 -0.04 2.34 2.16 2dyyE1 GLU 90 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 2dyyE1 VAL 91 H 0.10 0.21 -0.15 -0.55 8.24 7.84 2dyyE1 VAL 91 HA 0.11 0.09 0.40 -0.75 4.13 3.98 2dyyE1 VAL 91 HB 0.10 0.04 -0.05 -0.04 2.12 2.17 2dyyE1 VAL 91 HG13 0.14 0.00 -0.11 -0.04 0.97 0.96 2dyyE1 VAL 91 HG23 0.07 0.06 0.06 -0.04 0.95 1.09 2dyyE1 TYR 92 H 0.24 0.18 -0.49 -0.55 8.29 7.67 2dyyE1 TYR 92 HA 0.13 0.03 0.30 -0.75 4.56 4.26 2dyyE1 TYR 92 HB2 0.09 0.23 0.17 -0.04 3.06 3.51 2dyyE1 TYR 92 HB3 0.10 0.07 0.10 -0.04 2.98 3.20 2dyyE1 TYR 92 HD2 0.15 0.02 -0.15 -0.04 7.15 7.13 2dyyE1 TYR 92 HE2 0.08 0.04 -0.11 -0.04 6.85 6.82 2dyyE1 ALA 93 H 0.20 0.52 -0.38 -0.55 8.40 8.20 2dyyE1 ALA 93 HA 0.13 0.03 0.33 -0.75 4.34 4.07 2dyyE1 ALA 93 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 2dyyE1 GLU 94 H 0.07 0.36 -0.39 -0.55 8.60 8.10 2dyyE1 GLU 94 HA -0.06 0.05 0.46 -0.75 4.29 3.98 2dyyE1 GLU 94 HB2 0.01 0.16 0.15 -0.04 2.09 2.36 2dyyE1 GLU 94 HB3 -0.20 -0.05 0.03 -0.04 1.99 1.72 2dyyE1 GLU 94 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 2dyyE1 GLU 94 HG3 0.02 0.20 0.09 -0.04 2.34 2.62 2dyyE1 TYR 95 H 0.04 0.30 -0.21 -0.55 8.29 7.87 2dyyE1 TYR 95 HA -0.27 0.12 0.69 -0.75 4.56 4.34 2dyyE1 TYR 95 HB2 -0.68 0.09 0.12 -0.04 3.06 2.54 2dyyE1 TYR 95 HB3 -0.91 -0.02 -0.02 -0.04 2.98 1.99 2dyyE1 TYR 95 HD2 -0.22 0.13 -0.00 -0.04 7.15 7.02 2dyyE1 TYR 95 HE2 -0.08 -0.02 -0.07 -0.04 6.85 6.63 2dyyE1 PHE 96 H -0.22 0.62 0.08 -0.55 8.34 8.27 2dyyE1 PHE 96 HA -0.06 0.15 0.89 -0.75 4.62 4.85 2dyyE1 PHE 96 HB2 -0.47 0.10 0.03 -0.04 3.15 2.77 2dyyE1 PHE 96 HB3 -0.09 -0.03 0.14 -0.04 3.06 3.04 2dyyE1 PHE 96 HD2 -1.02 0.05 -0.01 -0.04 7.28 6.25 2dyyE1 PHE 96 HE2 -0.11 -0.01 -0.05 -0.04 7.38 7.16 2dyyE1 PHE 96 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 2dyyE1 GLY 97 H -0.01 0.26 -0.47 -0.55 8.43 7.66 2dyyE1 GLY 97 HA2 0.07 0.01 0.37 -0.51 4.01 3.95 2dyyE1 GLY 97 HA3 0.02 0.13 0.29 -0.51 4.01 3.94 2dyyE1 GLU 98 H 0.03 0.03 -0.30 -0.55 8.60 7.80 2dyyE1 GLU 98 HA 0.03 0.20 0.81 -0.75 4.29 4.57 2dyyE1 GLU 98 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.04 2dyyE1 GLU 98 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2dyyE1 GLU 98 HG2 0.03 0.03 -0.26 -0.04 2.34 2.09 2dyyE1 GLU 98 HG3 0.02 0.03 -0.04 -0.04 2.34 2.31 2dyyE1 SER 99 H 0.09 -0.02 -0.07 -0.55 8.46 7.91 2dyyE1 SER 99 HA 0.07 0.05 0.38 -0.75 4.49 4.24 2dyyE1 SER 99 HB2 0.15 -0.09 0.01 -0.04 3.95 3.98 2dyyE1 SER 99 HB3 0.30 -0.12 0.11 -0.04 3.93 4.18 2dyyE1 LYS 100 H 0.14 0.41 -0.19 -0.55 8.42 8.22 2dyyE1 LYS 100 HA 0.10 -0.01 0.29 -0.75 4.32 3.95 2dyyE1 LYS 100 HB2 0.04 0.01 0.11 -0.04 1.87 2.00 2dyyE1 LYS 100 HB3 0.06 -0.10 0.05 -0.04 1.79 1.76 2dyyE1 LYS 100 HG2 0.07 -0.06 -0.66 -0.04 1.46 0.78 2dyyE1 LYS 100 HG3 0.05 0.22 -0.38 -0.04 1.46 1.31 2dyyE1 LYS 100 HD2 0.06 -0.08 -0.01 -0.04 1.69 1.61 2dyyE1 LYS 100 HD3 0.04 0.10 0.04 -0.04 1.68 1.82 2dyyE1 LYS 100 HE2 0.03 -0.09 0.01 -0.04 2.99 2.90 2dyyE1 LYS 100 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2dyyE1 PRO 101 HA -0.01 0.19 0.50 -0.51 4.44 4.60 2dyyE1 PRO 101 HB2 -0.13 -0.06 -0.48 -0.04 2.28 1.57 2dyyE1 PRO 101 HB3 -0.08 0.32 -0.39 -0.04 2.02 1.83 2dyyE1 PRO 101 HG2 -0.32 -0.04 -0.25 -0.04 2.03 1.39 2dyyE1 PRO 101 HG3 -0.76 -0.04 -0.18 -0.04 2.03 1.01 2dyyE1 PRO 101 HD2 -0.02 0.02 0.06 -0.04 3.68 3.69 2dyyE1 PRO 101 HD3 0.04 0.07 -0.22 -0.04 3.65 3.49 2dyyE1 ALA 102 H -0.04 0.67 0.24 -0.55 8.40 8.72 2dyyE1 ALA 102 HA -0.02 0.06 0.66 -0.75 4.34 4.28 2dyyE1 ALA 102 HB3 -0.03 -0.00 0.20 -0.04 1.41 1.54 2dyyE1 ARG 103 H -0.04 0.18 0.23 -0.55 8.46 8.27 2dyyE1 ARG 103 HA -0.08 0.34 1.19 -0.75 4.34 5.04 2dyyE1 ARG 103 HB2 -0.06 0.06 -0.21 -0.04 1.90 1.66 2dyyE1 ARG 103 HB3 -0.10 -0.04 -0.01 -0.04 1.80 1.61 2dyyE1 ARG 103 HG2 -0.17 -0.04 -0.21 -0.04 1.67 1.21 2dyyE1 ARG 103 HG3 -0.13 0.05 -0.03 -0.04 1.67 1.51 2dyyE1 ARG 103 HD2 -0.61 -0.04 -0.13 -0.04 3.22 2.40 2dyyE1 ARG 103 HD3 -0.53 0.03 -0.12 -0.04 3.22 2.56 2dyyE1 VAL 104 H -0.11 0.62 0.42 -0.55 8.24 8.62 2dyyE1 VAL 104 HA -0.09 0.13 0.85 -0.75 4.13 4.27 2dyyE1 VAL 104 HB -0.12 -0.04 0.17 -0.04 2.12 2.09 2dyyE1 VAL 104 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.72 2dyyE1 VAL 104 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 2dyyE1 ALA 105 H -0.11 0.26 0.18 -0.55 8.40 8.18 2dyyE1 ALA 105 HA -0.19 0.27 1.06 -0.75 4.34 4.73 2dyyE1 ALA 105 HB3 -0.12 0.00 -0.03 -0.04 1.41 1.22 2dyyE1 VAL 106 H -0.19 0.64 0.40 -0.55 8.24 8.54 2dyyE1 VAL 106 HA -0.06 0.17 0.91 -0.75 4.13 4.40 2dyyE1 VAL 106 HB -0.03 0.01 0.14 -0.04 2.12 2.20 2dyyE1 VAL 106 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.59 2dyyE1 VAL 106 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.65 2dyyE1 GLU 107 H -0.01 0.23 0.24 -0.55 8.60 8.51 2dyyE1 GLU 107 HA 0.02 0.20 1.00 -0.75 4.29 4.75 2dyyE1 GLU 107 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.12 2dyyE1 GLU 107 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 2dyyE1 GLU 107 HG2 0.01 -0.15 0.04 -0.04 2.34 2.20 2dyyE1 GLU 107 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2dyyE1 VAL 108 H 0.05 0.69 0.35 -0.55 8.24 8.77 2dyyE1 VAL 108 HA 0.03 0.17 0.90 -0.75 4.13 4.48 2dyyE1 VAL 108 HB 0.04 -0.12 0.11 -0.04 2.12 2.10 2dyyE1 VAL 108 HG13 0.12 -0.01 -0.21 -0.04 0.97 0.84 2dyyE1 VAL 108 HG23 0.08 0.03 -0.22 -0.04 0.95 0.79 2dyyE1 SER 109 H 0.02 0.10 0.14 -0.55 8.46 8.17 2dyyE1 SER 109 HA 0.01 0.09 0.48 -0.75 4.49 4.32 2dyyE1 SER 109 HB2 0.00 0.04 0.02 -0.04 3.95 3.96 2dyyE1 SER 109 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2dyyE1 ARG 110 H -0.00 0.15 0.08 -0.55 8.46 8.14 2dyyE1 ARG 110 HA 0.00 0.23 0.67 -0.75 4.34 4.49 2dyyE1 LEU 111 H -0.01 0.24 0.10 -0.55 8.37 8.16 2dyyE1 LEU 111 HA -0.05 0.17 0.74 -0.75 4.35 4.46 2dyyE1 LEU 111 HB2 -0.00 0.14 -0.15 -0.04 1.64 1.58 2dyyE1 LEU 111 HB3 -0.02 0.03 -0.11 -0.04 1.64 1.51 2dyyE1 LEU 111 HG 0.02 -0.07 -0.57 -0.04 1.64 0.98 2dyyE1 LEU 111 HD13 0.04 0.04 -0.62 -0.04 0.93 0.35 2dyyE1 LEU 111 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 2dyyE1 PRO 112 HA -0.03 0.01 0.39 -0.51 4.44 4.31 2dyyE1 PRO 112 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.23 2dyyE1 PRO 112 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 2dyyE1 PRO 112 HG2 -0.07 0.08 0.00 -0.04 2.03 2.00 2dyyE1 PRO 112 HG3 -0.07 0.05 0.03 -0.04 2.03 2.00 2dyyE1 PRO 112 HD2 -0.05 0.11 0.06 -0.04 3.68 3.77 2dyyE1 PRO 112 HD3 -0.09 0.15 0.13 -0.04 3.65 3.80 2dyyE1 LYS 113 H -0.01 0.13 0.16 -0.55 8.42 8.15 2dyyE1 LYS 113 HA -0.00 0.02 0.32 -0.75 4.32 3.90 2dyyE1 LYS 113 HB2 0.01 0.12 -0.15 -0.04 1.87 1.80 2dyyE1 LYS 113 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 2dyyE1 LYS 113 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 2dyyE1 LYS 113 HG3 0.01 -0.06 -0.20 -0.04 1.46 1.16 2dyyE1 LYS 113 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2dyyE1 LYS 113 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2dyyE1 LYS 113 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.90 2dyyE1 LYS 113 HE3 0.03 0.05 -0.04 -0.04 2.99 2.98 2dyyE1 ASP 114 H -0.01 0.23 -0.38 -0.55 8.40 7.69 2dyyE1 ASP 114 HA -0.00 -0.00 0.31 -0.75 4.63 4.18 2dyyE1 ASP 114 HB2 -0.00 -0.10 -0.13 -0.04 2.71 2.44 2dyyE1 ASP 114 HB3 0.00 0.10 0.13 -0.04 2.70 2.89 2dyyE1 VAL 115 H 0.00 0.27 -0.36 -0.55 8.24 7.60 2dyyE1 VAL 115 HA 0.01 0.11 0.55 -0.75 4.13 4.04 2dyyE1 VAL 115 HB 0.01 0.05 -0.08 -0.04 2.12 2.06 2dyyE1 VAL 115 HG13 0.02 -0.06 0.06 -0.04 0.97 0.95 2dyyE1 VAL 115 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2dyyE1 LEU 116 H 0.02 0.08 0.17 -0.55 8.37 8.09 2dyyE1 LEU 116 HA 0.02 0.21 0.71 -0.75 4.35 4.53 2dyyE1 LEU 116 HB2 0.02 -0.00 0.17 -0.04 1.64 1.79 2dyyE1 LEU 116 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 2dyyE1 LEU 116 HG 0.01 0.02 0.10 -0.04 1.64 1.74 2dyyE1 LEU 116 HD13 0.01 0.05 -0.01 -0.04 0.93 0.94 2dyyE1 LEU 116 HD23 0.01 -0.00 0.08 -0.04 0.89 0.94 2dyyE1 ILE 117 H 0.03 0.13 0.09 -0.55 8.25 7.95 2dyyE1 ILE 117 HA 0.06 0.40 0.95 -0.75 4.18 4.83 2dyyE1 ILE 117 HB 0.04 -0.04 -0.11 -0.04 1.89 1.73 2dyyE1 ILE 117 HG12 0.06 0.02 -0.39 -0.04 1.49 1.14 2dyyE1 ILE 117 HG13 0.06 0.15 0.07 -0.04 1.21 1.46 2dyyE1 ILE 117 HG23 0.03 -0.04 -0.14 -0.04 0.93 0.74 2dyyE1 ILE 117 HD13 0.05 -0.03 -0.09 -0.04 0.88 0.77 2dyyE1 GLU 118 H 0.12 0.57 0.36 -0.55 8.60 9.10 2dyyE1 GLU 118 HA 0.06 0.36 0.88 -0.75 4.29 4.83 2dyyE1 GLU 118 HB2 0.01 -0.02 -0.17 -0.04 2.09 1.87 2dyyE1 GLU 118 HB3 0.06 -0.06 0.02 -0.04 1.99 1.97 2dyyE1 GLU 118 HG2 0.05 -0.02 -0.19 -0.04 2.34 2.13 2dyyE1 GLU 118 HG3 0.01 0.08 -0.27 -0.04 2.34 2.13 2dyyE1 ILE 119 H 0.09 0.51 0.33 -0.55 8.25 8.64 2dyyE1 ILE 119 HA 0.16 0.29 1.17 -0.75 4.18 5.05 2dyyE1 ILE 119 HB 0.09 -0.03 0.05 -0.04 1.89 1.97 2dyyE1 ILE 119 HG12 0.09 0.03 0.04 -0.04 1.49 1.61 2dyyE1 ILE 119 HG13 0.09 -0.13 -0.56 -0.04 1.21 0.57 2dyyE1 ILE 119 HG23 0.12 0.02 -0.17 -0.04 0.93 0.86 2dyyE1 ILE 119 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.87 2dyyE1 GLU 120 H 0.13 0.52 0.40 -0.55 8.60 9.11 2dyyE1 GLU 120 HA 0.09 0.32 0.88 -0.75 4.29 4.82 2dyyE1 GLU 120 HB2 0.10 0.11 0.09 -0.04 2.09 2.35 2dyyE1 GLU 120 HB3 0.12 -0.06 -0.00 -0.04 1.99 2.01 2dyyE1 GLU 120 HG2 0.33 -0.03 0.00 -0.04 2.34 2.61 2dyyE1 GLU 120 HG3 0.11 -0.10 0.09 -0.04 2.34 2.40 2dyyE1 ALA 121 H 0.05 0.42 0.29 -0.55 8.40 8.61 2dyyE1 ALA 121 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2dyyE1 ALA 121 HB3 0.03 0.00 -0.05 -0.04 1.41 1.35 2dyyE1 ILE 122 H -0.05 0.65 0.46 -0.55 8.25 8.76 2dyyE1 ILE 122 HA -0.22 0.33 1.19 -0.75 4.18 4.73 2dyyE1 ILE 122 HB -0.10 -0.08 0.17 -0.04 1.89 1.84 2dyyE1 ILE 122 HG12 -0.31 0.02 -0.01 -0.04 1.49 1.15 2dyyE1 ILE 122 HG13 -0.07 -0.09 -0.30 -0.04 1.21 0.70 2dyyE1 ILE 122 HG23 -0.46 0.02 0.00 -0.04 0.93 0.45 2dyyE1 ILE 122 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 2dyyE1 ALA 123 H -0.16 0.53 0.41 -0.55 8.40 8.63 2dyyE1 ALA 123 HA 0.05 0.16 0.98 -0.75 4.34 4.77 2dyyE1 ALA 123 HB3 -0.11 -0.01 -0.14 -0.04 1.41 1.11 2dyyE1 TYR 124 H 0.19 0.82 0.28 -0.55 8.29 9.02 2dyyE1 TYR 124 HA -0.13 0.26 0.97 -0.75 4.56 4.90 2dyyE1 TYR 124 HB2 -0.17 -0.04 -0.10 -0.04 3.06 2.70 2dyyE1 TYR 124 HB3 -0.05 0.08 0.11 -0.04 2.98 3.08 2dyyE1 TYR 124 HD2 -0.89 0.03 -0.09 -0.04 7.15 6.16 2dyyE1 TYR 124 HE2 -0.24 -0.03 -0.03 -0.04 6.85 6.51 2dyyE1 LYS 125 H -0.46 0.64 0.17 -0.55 8.42 8.21 2dyyE1 LYS 125 HA -0.36 0.19 0.68 -0.75 4.32 4.08 2dyyE1 LYS 125 HB2 -0.79 -0.03 -0.13 -0.04 1.87 0.88 2dyyE1 LYS 125 HB3 -0.69 0.08 0.04 -0.04 1.79 1.17 2dyyE1 LYS 125 HG2 -0.34 -0.04 0.06 -0.04 1.46 1.10 2dyyE1 LYS 125 HG3 -0.36 -0.02 0.05 -0.04 1.46 1.09 2dyyE1 LYS 125 HD2 -0.45 -0.01 -0.01 -0.04 1.69 1.18 2dyyE1 LYS 125 HD3 -0.31 -0.03 0.02 -0.04 1.68 1.31 2dyyE1 LYS 125 HE2 -0.56 0.02 0.00 -0.04 2.99 2.41 2dyyE1 LYS 125 HE3 -1.73 -0.08 -0.20 -0.04 2.99 0.94