============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 24.853 12.545 -10.682 -99.200 -91.000 TYR 16 0.840 19.515 -0.393 6.374 -99.200 -91.000 TYR 38 0.840 16.367 5.075 18.437 -99.200 -91.000 TYR 47 0.840 22.497 3.907 1.899 -99.200 -91.000 PHE 52 1.000 28.554 7.732 -7.209 -99.200 -91.000 PHE 59 1.000 26.477 12.323 1.163 -99.200 -91.000 TYR 87 0.840 34.204 16.984 9.634 -99.200 -91.000 TRP 94 1.040 17.939 13.467 19.503 -99.200 -91.000 TRP6 94 1.020 20.054 12.854 18.639 -99.200 -91.000 TYR 97 0.840 15.237 14.651 10.097 -99.200 -91.000 HIS 111 0.900 32.849 2.949 -8.213 -99.200 -91.000 PHE 117 1.000 25.874 7.092 9.617 -99.200 -91.000 PHE 126 1.000 22.478 8.568 0.817 -99.200 -91.000 PHE 128 1.000 26.684 10.452 -3.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uy3A1 SER 14 HA -0.04 -0.10 0.16 -0.75 4.49 3.75 1uy3A1 SER 14 HB2 -0.08 -0.05 -0.16 -0.04 3.95 3.62 1uy3A1 SER 14 HB3 -0.03 0.12 -0.24 -0.04 3.93 3.74 1uy3A1 PRO 15 HA -0.00 -0.04 0.36 -0.51 4.44 4.25 1uy3A1 PRO 15 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1uy3A1 PRO 15 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.13 1uy3A1 PRO 15 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 1uy3A1 PRO 15 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.08 1uy3A1 PRO 15 HD2 0.02 0.23 0.15 -0.04 3.68 4.05 1uy3A1 PRO 15 HD3 -0.01 0.07 0.17 -0.04 3.65 3.85 1uy3A1 ILE 16 H 0.00 0.06 0.21 -0.55 8.25 7.97 1uy3A1 ILE 16 HA 0.01 0.13 0.60 -0.75 4.18 4.17 1uy3A1 ILE 16 HB -0.00 0.05 0.15 -0.04 1.89 2.05 1uy3A1 ILE 16 HG12 0.00 -0.05 0.01 -0.04 1.49 1.42 1uy3A1 ILE 16 HG13 0.01 -0.02 0.07 -0.04 1.21 1.22 1uy3A1 ILE 16 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1uy3A1 ILE 16 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 1uy3A1 ARG 17 H 0.00 0.13 -0.06 -0.55 8.46 7.99 1uy3A1 ARG 17 HA 0.01 0.36 0.50 -0.75 4.34 4.46 1uy3A1 ARG 17 HB2 -0.02 0.10 0.13 -0.04 1.90 2.07 1uy3A1 ARG 17 HB3 -0.00 0.01 -0.15 -0.04 1.80 1.61 1uy3A1 ARG 17 HG2 -0.01 -0.10 -0.07 -0.04 1.67 1.46 1uy3A1 ARG 17 HG3 -0.01 -0.01 -0.28 -0.04 1.67 1.33 1uy3A1 ARG 17 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.08 1uy3A1 ARG 17 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.07 1uy3A1 ARG 18 H -0.03 0.61 0.29 -0.55 8.46 8.77 1uy3A1 ARG 18 HA -0.03 0.08 0.72 -0.75 4.34 4.35 1uy3A1 ARG 18 HB2 -0.00 0.03 -0.18 -0.04 1.90 1.71 1uy3A1 ARG 18 HB3 -0.05 0.08 -0.01 -0.04 1.80 1.78 1uy3A1 ARG 18 HG2 -0.02 -0.05 0.10 -0.04 1.67 1.66 1uy3A1 ARG 18 HG3 0.01 0.16 -0.39 -0.04 1.67 1.40 1uy3A1 ARG 18 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 1uy3A1 ARG 18 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 1uy3A1 ASP 19 H -0.06 0.19 0.15 -0.55 8.40 8.14 1uy3A1 ASP 19 HA -0.14 0.10 0.83 -0.75 4.63 4.67 1uy3A1 ASP 19 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 1uy3A1 ASP 19 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 1uy3A1 ALA 20 H -0.50 0.62 0.21 -0.55 8.40 8.19 1uy3A1 ALA 20 HA -0.28 0.10 0.44 -0.75 4.34 3.84 1uy3A1 ALA 20 HB3 -1.26 -0.01 -0.07 -0.04 1.41 0.04 1uy3A1 PHE 21 H -0.21 0.04 -0.34 -0.55 8.34 7.28 1uy3A1 PHE 21 HA 0.08 0.26 0.74 -0.75 4.62 4.95 1uy3A1 PHE 21 HB2 0.02 -0.03 0.09 -0.04 3.15 3.20 1uy3A1 PHE 21 HB3 0.04 0.02 0.16 -0.04 3.06 3.24 1uy3A1 PHE 21 HD2 0.07 0.13 -0.13 -0.04 7.28 7.31 1uy3A1 PHE 21 HE2 0.12 -0.04 -0.39 -0.04 7.38 7.03 1uy3A1 PHE 21 HZ 0.15 0.14 -0.31 -0.04 7.32 7.26 1uy3A1 SER 22 H -0.00 0.48 -0.35 -0.55 8.46 8.04 1uy3A1 SER 22 HA 0.03 0.06 0.31 -0.75 4.49 4.14 1uy3A1 SER 22 HB2 0.03 0.05 0.10 -0.04 3.95 4.09 1uy3A1 SER 22 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 1uy3A1 ILE 23 H -0.03 0.07 0.09 -0.55 8.25 7.84 1uy3A1 ILE 23 HA -0.10 0.11 0.33 -0.75 4.18 3.77 1uy3A1 ILE 23 HB -0.06 -0.03 0.12 -0.04 1.89 1.88 1uy3A1 ILE 23 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 1uy3A1 ILE 23 HG13 -0.04 -0.00 -0.01 -0.04 1.21 1.11 1uy3A1 ILE 23 HG23 -0.11 -0.02 -0.23 -0.04 0.93 0.53 1uy3A1 ILE 23 HD13 -0.06 0.00 -0.12 -0.04 0.88 0.67 1uy3A1 ILE 24 H -0.31 0.71 0.45 -0.55 8.25 8.56 1uy3A1 ILE 24 HA -0.20 0.13 0.87 -0.75 4.18 4.22 1uy3A1 ILE 24 HB -1.06 -0.04 0.10 -0.04 1.89 0.85 1uy3A1 ILE 24 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.26 1uy3A1 ILE 24 HG13 -0.14 0.21 -0.12 -0.04 1.21 1.13 1uy3A1 ILE 24 HG23 -0.40 0.00 -0.18 -0.04 0.93 0.31 1uy3A1 ILE 24 HD13 0.13 -0.03 -0.11 -0.04 0.88 0.83 1uy3A1 GLU 25 H -0.13 0.21 0.11 -0.55 8.60 8.25 1uy3A1 GLU 25 HA -0.11 0.12 0.81 -0.75 4.29 4.35 1uy3A1 GLU 25 HB2 -0.01 0.03 0.15 -0.04 2.09 2.21 1uy3A1 GLU 25 HB3 -0.00 -0.01 0.06 -0.04 1.99 1.99 1uy3A1 GLU 25 HG2 -0.07 0.01 -0.03 -0.04 2.34 2.21 1uy3A1 GLU 25 HG3 -0.03 0.03 0.02 -0.04 2.34 2.32 1uy3A1 ALA 26 H 0.03 0.59 0.24 -0.55 8.40 8.71 1uy3A1 ALA 26 HA 0.39 0.07 0.10 -0.75 4.34 4.15 1uy3A1 ALA 26 HB3 0.31 0.02 -0.16 -0.04 1.41 1.54 1uy3A1 GLU 27 H 0.15 0.13 -0.24 -0.55 8.60 8.09 1uy3A1 GLU 27 HA 0.31 0.08 0.33 -0.75 4.29 4.27 1uy3A1 GLU 27 HB2 0.10 0.02 0.07 -0.04 2.09 2.24 1uy3A1 GLU 27 HB3 0.12 -0.00 -0.08 -0.04 1.99 1.98 1uy3A1 GLU 27 HG2 0.05 0.06 -0.25 -0.04 2.34 2.15 1uy3A1 GLU 27 HG3 0.04 0.01 -0.08 -0.04 2.34 2.26 1uy3A1 GLU 28 H 0.17 0.31 -0.65 -0.55 8.60 7.88 1uy3A1 GLU 28 HA -0.06 0.20 0.77 -0.75 4.29 4.44 1uy3A1 GLU 28 HB2 0.07 0.03 0.17 -0.04 2.09 2.32 1uy3A1 GLU 28 HB3 0.02 0.02 0.18 -0.04 1.99 2.17 1uy3A1 GLU 28 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.31 1uy3A1 GLU 28 HG3 0.02 -0.14 -0.16 -0.04 2.34 2.02 1uy3A1 TYR 29 H -0.14 0.19 -0.43 -0.55 8.29 7.36 1uy3A1 TYR 29 HA -0.41 0.03 0.49 -0.75 4.56 3.92 1uy3A1 TYR 29 HB2 -0.46 -0.03 0.08 -0.04 3.06 2.61 1uy3A1 TYR 29 HB3 -0.31 0.09 -0.02 -0.04 2.98 2.69 1uy3A1 TYR 29 HD2 -0.01 0.05 -0.24 -0.04 7.15 6.90 1uy3A1 TYR 29 HE2 0.00 -0.04 -0.14 -0.04 6.85 6.63 1uy3A1 ASN 30 H -0.10 0.64 0.45 -0.55 8.53 8.97 1uy3A1 ASN 30 HA -0.06 0.24 0.79 -0.75 4.76 4.98 1uy3A1 ASN 30 HB2 0.01 -0.08 0.07 -0.04 2.88 2.85 1uy3A1 ASN 30 HB3 0.01 -0.02 0.06 -0.04 2.79 2.79 1uy3A1 ASN 30 HD21 0.01 0.46 -0.30 -0.04 7.03 7.16 1uy3A1 ASN 30 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.58 1uy3A1 SER 31 H 0.08 0.32 0.30 -0.55 8.46 8.61 1uy3A1 SER 31 HA 0.14 0.18 0.51 -0.75 4.49 4.56 1uy3A1 SER 31 HB2 0.04 -0.00 0.10 -0.04 3.95 4.05 1uy3A1 SER 31 HB3 0.04 0.17 -0.08 -0.04 3.93 4.02 1uy3A1 THR 32 H 0.06 0.37 0.24 -0.55 8.28 8.40 1uy3A1 THR 32 HA -0.03 0.13 0.60 -0.75 4.39 4.34 1uy3A1 THR 32 HB -0.32 0.08 0.03 -0.04 4.32 4.07 1uy3A1 THR 32 HG23 -0.05 0.03 -0.05 -0.04 1.22 1.11 1uy3A1 ASN 33 H -0.01 0.27 0.26 -0.55 8.53 8.51 1uy3A1 ASN 33 HA 0.00 0.21 0.86 -0.75 4.76 5.08 1uy3A1 ASN 33 HB2 0.00 0.03 0.18 -0.04 2.88 3.05 1uy3A1 ASN 33 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 1uy3A1 ASN 33 HD21 0.02 0.51 0.17 -0.04 7.03 7.69 1uy3A1 ASN 33 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 1uy3A1 SER 34 H -0.04 0.06 -0.16 -0.55 8.46 7.77 1uy3A1 SER 34 HA -0.02 0.05 0.32 -0.75 4.49 4.08 1uy3A1 SER 34 HB2 -0.08 0.03 0.16 -0.04 3.95 4.02 1uy3A1 SER 34 HB3 -0.08 0.12 0.11 -0.04 3.93 4.03 1uy3A1 SER 35 H -0.02 0.10 0.23 -0.55 8.46 8.22 1uy3A1 SER 35 HA -0.01 0.29 0.92 -0.75 4.49 4.94 1uy3A1 SER 35 HB2 -0.01 -0.04 0.09 -0.04 3.95 3.95 1uy3A1 SER 35 HB3 -0.01 0.02 0.16 -0.04 3.93 4.05 1uy3A1 THR 36 H -0.03 -0.16 0.09 -0.55 8.28 7.63 1uy3A1 THR 36 HA -0.03 0.22 0.87 -0.75 4.39 4.70 1uy3A1 THR 36 HB 0.01 0.04 0.06 -0.04 4.32 4.39 1uy3A1 THR 36 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.04 1uy3A1 LEU 37 H -0.04 -0.23 0.03 -0.55 8.37 7.58 1uy3A1 LEU 37 HA -0.01 0.25 0.29 -0.75 4.35 4.12 1uy3A1 LEU 37 HB2 -0.13 -0.13 0.08 -0.04 1.64 1.42 1uy3A1 LEU 37 HB3 -0.10 -0.02 0.04 -0.04 1.64 1.53 1uy3A1 LEU 37 HG -0.09 0.12 0.02 -0.04 1.64 1.64 1uy3A1 LEU 37 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.48 1uy3A1 LEU 37 HD23 -0.06 -0.00 -0.37 -0.04 0.89 0.42 1uy3A1 GLN 38 H 0.09 0.41 0.22 -0.55 8.47 8.65 1uy3A1 GLN 38 HA 0.04 0.17 0.78 -0.75 4.36 4.60 1uy3A1 GLN 38 HB2 0.15 -0.15 -0.12 -0.04 2.15 1.99 1uy3A1 GLN 38 HB3 0.01 0.10 0.00 -0.04 2.02 2.09 1uy3A1 GLN 38 HG2 -0.08 0.07 -0.07 -0.04 2.40 2.28 1uy3A1 GLN 38 HG3 -0.11 0.22 -0.15 -0.04 2.39 2.31 1uy3A1 GLN 38 HE21 -0.50 -0.07 -0.01 -0.04 6.97 6.36 1uy3A1 GLN 38 HE22 -0.37 0.11 -0.00 -0.04 7.69 7.38 1uy3A1 VAL 39 H 0.08 0.16 0.13 -0.55 8.24 8.07 1uy3A1 VAL 39 HA 0.11 0.28 0.95 -0.75 4.13 4.72 1uy3A1 VAL 39 HB 0.06 -0.04 0.21 -0.04 2.12 2.30 1uy3A1 VAL 39 HG13 0.06 0.00 0.02 -0.04 0.97 1.01 1uy3A1 VAL 39 HG23 0.14 0.01 0.08 -0.04 0.95 1.13 1uy3A1 ILE 40 H 0.09 0.49 0.17 -0.55 8.25 8.46 1uy3A1 ILE 40 HA 0.09 0.16 0.77 -0.75 4.18 4.45 1uy3A1 ILE 40 HB 0.11 0.09 0.01 -0.04 1.89 2.06 1uy3A1 ILE 40 HG12 0.10 -0.05 -0.54 -0.04 1.49 0.96 1uy3A1 ILE 40 HG13 0.10 -0.11 -0.34 -0.04 1.21 0.82 1uy3A1 ILE 40 HG23 0.17 0.00 -0.25 -0.04 0.93 0.82 1uy3A1 ILE 40 HD13 0.13 0.01 -0.22 -0.04 0.88 0.77 1uy3A1 GLY 41 H 0.07 0.11 0.10 -0.55 8.43 8.16 1uy3A1 GLY 41 HA2 0.03 0.33 0.93 -0.51 4.01 4.78 1uy3A1 GLY 41 HA3 0.04 0.03 0.31 -0.51 4.01 3.88 1uy3A1 THR 42 H 0.00 0.41 0.08 -0.55 8.28 8.22 1uy3A1 THR 42 HA 0.09 0.26 0.77 -0.75 4.39 4.76 1uy3A1 THR 42 HB -0.22 0.05 0.02 -0.04 4.32 4.14 1uy3A1 THR 42 HG23 -0.20 0.03 -0.47 -0.04 1.22 0.53 1uy3A1 PRO 43 HA 0.05 0.11 0.45 -0.51 4.44 4.54 1uy3A1 PRO 43 HB2 0.06 0.02 0.04 -0.04 2.28 2.35 1uy3A1 PRO 43 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 1uy3A1 PRO 43 HG2 0.16 0.27 0.16 -0.04 2.03 2.58 1uy3A1 PRO 43 HG3 0.12 0.01 0.09 -0.04 2.03 2.21 1uy3A1 PRO 43 HD2 0.11 0.08 0.17 -0.04 3.68 3.99 1uy3A1 PRO 43 HD3 0.22 0.16 0.17 -0.04 3.65 4.17 1uy3A1 ASN 44 H -0.02 0.05 -0.32 -0.55 8.53 7.69 1uy3A1 ASN 44 HA 0.00 0.24 0.74 -0.75 4.76 4.99 1uy3A1 ASN 44 HB2 -0.03 -0.05 0.03 -0.04 2.88 2.79 1uy3A1 ASN 44 HB3 -0.01 0.05 0.14 -0.04 2.79 2.92 1uy3A1 ASN 44 HD21 0.00 0.02 -0.03 -0.04 7.03 6.98 1uy3A1 ASN 44 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1uy3A1 ASN 45 H 0.00 0.43 -0.43 -0.55 8.53 7.98 1uy3A1 ASN 45 HA 0.00 0.08 0.33 -0.75 4.76 4.42 1uy3A1 ASN 45 HB2 -0.00 0.16 -0.13 -0.04 2.88 2.87 1uy3A1 ASN 45 HB3 -0.00 -0.02 0.20 -0.04 2.79 2.92 1uy3A1 ASN 45 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.94 1uy3A1 ASN 45 HD22 0.00 0.01 -0.14 -0.04 7.74 7.57 1uy3A1 GLY 46 H -0.04 -0.14 -0.32 -0.55 8.43 7.39 1uy3A1 GLY 46 HA2 -0.03 0.22 0.75 -0.51 4.01 4.45 1uy3A1 GLY 46 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 1uy3A1 ARG 47 H -0.03 0.20 0.20 -0.55 8.46 8.28 1uy3A1 ARG 47 HA 0.01 0.26 0.84 -0.75 4.34 4.70 1uy3A1 ARG 47 HB2 0.02 -0.08 0.06 -0.04 1.90 1.85 1uy3A1 ARG 47 HB3 0.04 0.10 0.21 -0.04 1.80 2.10 1uy3A1 ARG 47 HG2 0.01 0.11 -0.15 -0.04 1.67 1.61 1uy3A1 ARG 47 HG3 0.00 -0.08 -0.34 -0.04 1.67 1.20 1uy3A1 ARG 47 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 1uy3A1 ARG 47 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 1uy3A1 GLY 48 H 0.06 0.59 0.30 -0.55 8.43 8.84 1uy3A1 GLY 48 HA2 0.09 0.06 0.59 -0.51 4.01 4.24 1uy3A1 GLY 48 HA3 0.09 0.04 0.39 -0.51 4.01 4.02 1uy3A1 ILE 49 H 0.14 0.60 0.37 -0.55 8.25 8.81 1uy3A1 ILE 49 HA 0.10 0.34 1.13 -0.75 4.18 4.99 1uy3A1 ILE 49 HB -0.02 0.03 0.04 -0.04 1.89 1.91 1uy3A1 ILE 49 HG12 0.20 0.02 0.03 -0.04 1.49 1.69 1uy3A1 ILE 49 HG13 0.06 -0.10 0.05 -0.04 1.21 1.17 1uy3A1 ILE 49 HG23 0.20 -0.00 -0.26 -0.04 0.93 0.83 1uy3A1 ILE 49 HD13 0.14 0.02 -0.10 -0.04 0.88 0.90 1uy3A1 GLY 50 H 0.05 0.70 0.30 -0.55 8.43 8.93 1uy3A1 GLY 50 HA2 -0.10 0.23 0.62 -0.51 4.01 4.24 1uy3A1 GLY 50 HA3 -0.10 -0.01 0.39 -0.51 4.01 3.78 1uy3A1 TYR 51 H -0.57 0.13 0.12 -0.55 8.29 7.42 1uy3A1 TYR 51 HA -0.19 0.02 0.28 -0.75 4.56 3.92 1uy3A1 TYR 51 HB2 -0.09 0.10 0.05 -0.04 3.06 3.07 1uy3A1 TYR 51 HB3 -0.10 0.05 0.11 -0.04 2.98 3.00 1uy3A1 TYR 51 HD2 -0.11 -0.01 -0.13 -0.04 7.15 6.85 1uy3A1 TYR 51 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.67 1uy3A1 ILE 52 H -0.19 0.02 -0.11 -0.55 8.25 7.42 1uy3A1 ILE 52 HA -0.14 0.07 0.49 -0.75 4.18 3.85 1uy3A1 ILE 52 HB -0.26 -0.08 0.06 -0.04 1.89 1.56 1uy3A1 ILE 52 HG12 -0.44 -0.01 -0.10 -0.04 1.49 0.89 1uy3A1 ILE 52 HG13 -0.24 0.05 -0.35 -0.04 1.21 0.64 1uy3A1 ILE 52 HG23 -0.47 -0.01 -0.26 -0.04 0.93 0.15 1uy3A1 ILE 52 HD13 -0.74 0.07 -0.11 -0.04 0.88 0.06 1uy3A1 GLU 53 H -0.06 0.14 0.12 -0.55 8.60 8.24 1uy3A1 GLU 53 HA -0.01 0.16 0.73 -0.75 4.29 4.42 1uy3A1 GLU 53 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 1uy3A1 GLU 53 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 1uy3A1 GLU 53 HG2 -0.02 0.07 -0.22 -0.04 2.34 2.14 1uy3A1 GLU 53 HG3 -0.02 -0.02 -0.33 -0.04 2.34 1.92 1uy3A1 ASN 54 H 0.03 0.14 -0.00 -0.55 8.53 8.15 1uy3A1 ASN 54 HA 0.07 0.05 0.12 -0.75 4.76 4.24 1uy3A1 ASN 54 HB2 0.04 0.15 -0.02 -0.04 2.88 3.01 1uy3A1 ASN 54 HB3 0.03 -0.05 0.07 -0.04 2.79 2.80 1uy3A1 ASN 54 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1uy3A1 ASN 54 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 1uy3A1 GLY 55 H 0.06 0.64 0.37 -0.55 8.43 8.95 1uy3A1 GLY 55 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 1uy3A1 GLY 55 HA3 0.03 0.08 0.56 -0.51 4.01 4.17 1uy3A1 ASN 56 H 0.08 0.49 -0.12 -0.55 8.53 8.43 1uy3A1 ASN 56 HA 0.03 0.02 0.55 -0.75 4.76 4.61 1uy3A1 ASN 56 HB2 0.03 0.09 0.16 -0.04 2.88 3.11 1uy3A1 ASN 56 HB3 -0.01 0.00 0.00 -0.04 2.79 2.75 1uy3A1 ASN 56 HD21 -0.01 -0.08 -0.01 -0.04 7.03 6.89 1uy3A1 ASN 56 HD22 0.01 0.08 -0.19 -0.04 7.74 7.60 1uy3A1 THR 57 H 0.04 0.06 0.31 -0.55 8.28 8.15 1uy3A1 THR 57 HA 0.13 0.43 1.12 -0.75 4.39 5.31 1uy3A1 THR 57 HB 0.03 0.01 -0.02 -0.04 4.32 4.30 1uy3A1 THR 57 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1uy3A1 VAL 58 H 0.12 0.60 0.31 -0.55 8.24 8.72 1uy3A1 VAL 58 HA -0.06 0.21 1.05 -0.75 4.13 4.58 1uy3A1 VAL 58 HB 0.33 -0.05 0.10 -0.04 2.12 2.45 1uy3A1 VAL 58 HG13 -0.26 0.03 -0.08 -0.04 0.97 0.62 1uy3A1 VAL 58 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.63 1uy3A1 THR 59 H -0.07 0.71 0.39 -0.55 8.28 8.76 1uy3A1 THR 59 HA 0.10 0.34 1.00 -0.75 4.39 5.08 1uy3A1 THR 59 HB 0.01 -0.05 0.05 -0.04 4.32 4.30 1uy3A1 THR 59 HG23 0.06 -0.00 -0.28 -0.04 1.22 0.96 1uy3A1 TYR 60 H 0.27 0.72 0.36 -0.55 8.29 9.09 1uy3A1 TYR 60 HA 0.16 0.13 0.85 -0.75 4.56 4.94 1uy3A1 TYR 60 HB2 0.27 -0.07 0.12 -0.04 3.06 3.34 1uy3A1 TYR 60 HB3 0.22 0.09 -0.05 -0.04 2.98 3.21 1uy3A1 TYR 60 HD2 0.21 0.13 -0.13 -0.04 7.15 7.32 1uy3A1 TYR 60 HE2 0.25 0.06 -0.25 -0.04 6.85 6.87 1uy3A1 SER 61 H 0.13 0.28 0.11 -0.55 8.46 8.43 1uy3A1 SER 61 HA 0.10 -0.08 0.56 -0.75 4.49 4.31 1uy3A1 SER 61 HB2 0.04 0.00 0.07 -0.04 3.95 4.02 1uy3A1 SER 61 HB3 0.05 0.00 0.03 -0.04 3.93 3.97 1uy3A1 ASN 62 H 0.07 0.00 0.04 -0.55 8.53 8.10 1uy3A1 ASN 62 HA 0.02 -0.07 0.12 -0.75 4.76 4.08 1uy3A1 ASN 62 HB2 0.01 0.36 -0.01 -0.04 2.88 3.21 1uy3A1 ASN 62 HB3 -0.01 -0.09 0.11 -0.04 2.79 2.76 1uy3A1 ASN 62 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 1uy3A1 ASN 62 HD22 0.01 0.57 0.05 -0.04 7.74 8.33 1uy3A1 ILE 63 H 0.05 0.47 -0.05 -0.55 8.25 8.18 1uy3A1 ILE 63 HA -0.15 0.16 0.66 -0.75 4.18 4.10 1uy3A1 ILE 63 HB -0.14 0.09 0.08 -0.04 1.89 1.88 1uy3A1 ILE 63 HG12 0.15 0.03 -0.17 -0.04 1.49 1.45 1uy3A1 ILE 63 HG13 0.17 -0.04 -0.14 -0.04 1.21 1.17 1uy3A1 ILE 63 HG23 -0.77 -0.02 -0.31 -0.04 0.93 -0.22 1uy3A1 ILE 63 HD13 0.08 0.02 -0.32 -0.04 0.88 0.62 1uy3A1 ASP 64 H -0.26 0.69 0.34 -0.55 8.40 8.63 1uy3A1 ASP 64 HA -0.11 0.14 0.74 -0.75 4.63 4.65 1uy3A1 ASP 64 HB2 -0.08 0.11 0.07 -0.04 2.71 2.77 1uy3A1 ASP 64 HB3 -0.12 -0.05 0.29 -0.04 2.70 2.79 1uy3A1 PHE 65 H 0.08 0.87 0.18 -0.55 8.34 8.92 1uy3A1 PHE 65 HA -0.27 0.06 0.68 -0.75 4.62 4.33 1uy3A1 PHE 65 HB2 0.01 0.08 -0.23 -0.04 3.15 2.97 1uy3A1 PHE 65 HB3 -0.01 0.04 0.01 -0.04 3.06 3.06 1uy3A1 PHE 65 HD2 -0.20 0.14 -0.07 -0.04 7.28 7.11 1uy3A1 PHE 65 HE2 -1.23 0.03 -0.10 -0.04 7.38 6.04 1uy3A1 PHE 65 HZ -0.63 -0.01 -0.15 -0.04 7.32 6.49 1uy3A1 GLY 66 H 0.10 0.04 -0.19 -0.55 8.43 7.84 1uy3A1 GLY 66 HA2 0.11 0.04 0.33 -0.51 4.01 3.98 1uy3A1 GLY 66 HA3 0.19 0.04 0.33 -0.51 4.01 4.07 1uy3A1 SER 67 H 0.12 0.14 0.22 -0.55 8.46 8.40 1uy3A1 SER 67 HA 0.08 0.06 0.48 -0.75 4.49 4.36 1uy3A1 SER 67 HB2 0.04 0.02 0.16 -0.04 3.95 4.14 1uy3A1 SER 67 HB3 0.04 -0.04 0.11 -0.04 3.93 4.00 1uy3A1 GLY 68 H 0.25 0.38 -0.12 -0.55 8.43 8.39 1uy3A1 GLY 68 HA2 0.14 0.28 0.22 -0.51 4.01 4.14 1uy3A1 GLY 68 HA3 0.10 0.13 0.89 -0.51 4.01 4.62 1uy3A1 ALA 69 H 0.14 0.51 0.34 -0.55 8.40 8.85 1uy3A1 ALA 69 HA 0.37 0.09 0.84 -0.75 4.34 4.88 1uy3A1 ALA 69 HB3 0.39 0.01 0.04 -0.04 1.41 1.80 1uy3A1 THR 70 H 0.20 0.45 0.10 -0.55 8.28 8.47 1uy3A1 THR 70 HA 0.09 0.29 0.67 -0.75 4.39 4.69 1uy3A1 THR 70 HB 0.06 0.03 0.22 -0.04 4.32 4.59 1uy3A1 THR 70 HG23 0.05 -0.03 -0.14 -0.04 1.22 1.06 1uy3A1 GLY 71 H 0.25 0.28 0.23 -0.55 8.43 8.64 1uy3A1 GLY 71 HA2 0.15 0.24 0.89 -0.51 4.01 4.79 1uy3A1 GLY 71 HA3 0.14 0.00 0.33 -0.51 4.01 3.97 1uy3A1 PHE 72 H 0.17 0.66 0.31 -0.55 8.34 8.92 1uy3A1 PHE 72 HA -0.27 0.20 0.88 -0.75 4.62 4.66 1uy3A1 PHE 72 HB2 -0.13 0.02 -0.20 -0.04 3.15 2.79 1uy3A1 PHE 72 HB3 -0.09 -0.01 -0.05 -0.04 3.06 2.87 1uy3A1 PHE 72 HD2 -0.87 -0.02 -0.19 -0.04 7.28 6.16 1uy3A1 PHE 72 HE2 -0.57 -0.02 -0.18 -0.04 7.38 6.57 1uy3A1 PHE 72 HZ -0.64 -0.02 -0.16 -0.04 7.32 6.46 1uy3A1 SER 73 H -0.65 0.72 0.36 -0.55 8.46 8.35 1uy3A1 SER 73 HA -0.25 0.30 1.05 -0.75 4.49 4.84 1uy3A1 SER 73 HB2 -0.18 -0.01 0.02 -0.04 3.95 3.75 1uy3A1 SER 73 HB3 -0.13 -0.01 -0.07 -0.04 3.93 3.68 1uy3A1 ALA 74 H -0.20 0.71 0.40 -0.55 8.40 8.77 1uy3A1 ALA 74 HA -0.15 0.17 1.02 -0.75 4.34 4.62 1uy3A1 ALA 74 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 1uy3A1 THR 75 H 0.04 0.56 0.30 -0.55 8.28 8.63 1uy3A1 THR 75 HA 0.08 0.30 0.89 -0.75 4.39 4.91 1uy3A1 THR 75 HB 0.03 -0.14 0.22 -0.04 4.32 4.39 1uy3A1 THR 75 HG23 0.09 -0.00 -0.18 -0.04 1.22 1.09 1uy3A1 VAL 76 H 0.14 0.65 0.39 -0.55 8.24 8.86 1uy3A1 VAL 76 HA 0.25 0.28 1.14 -0.75 4.13 5.05 1uy3A1 VAL 76 HB 0.09 0.02 -0.02 -0.04 2.12 2.17 1uy3A1 VAL 76 HG13 0.15 -0.04 -0.31 -0.04 0.97 0.73 1uy3A1 VAL 76 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 1uy3A1 ALA 77 H -0.08 0.60 0.36 -0.55 8.40 8.73 1uy3A1 ALA 77 HA -0.26 0.26 0.84 -0.75 4.34 4.42 1uy3A1 ALA 77 HB3 -0.87 -0.01 -0.28 -0.04 1.41 0.21 1uy3A1 THR 78 H -0.24 0.30 0.23 -0.55 8.28 8.01 1uy3A1 THR 78 HA -0.42 0.03 0.43 -0.75 4.39 3.69 1uy3A1 THR 78 HB 0.04 0.06 -0.04 -0.04 4.32 4.34 1uy3A1 THR 78 HG23 -0.08 -0.00 -0.29 -0.04 1.22 0.80 1uy3A1 GLU 79 H -1.75 0.20 0.05 -0.55 8.60 6.56 1uy3A1 GLU 79 HA -0.50 0.07 0.76 -0.75 4.29 3.87 1uy3A1 GLU 79 HB2 -1.18 0.04 0.02 -0.04 2.09 0.92 1uy3A1 GLU 79 HB3 -0.44 0.08 0.08 -0.04 1.99 1.67 1uy3A1 GLU 79 HG2 -0.72 0.01 -0.32 -0.04 2.34 1.27 1uy3A1 GLU 79 HG3 -2.15 -0.09 -0.27 -0.04 2.34 -0.21 1uy3A1 VAL 80 H -0.27 0.17 -0.06 -0.55 8.24 7.53 1uy3A1 VAL 80 HA -0.07 0.15 0.87 -0.75 4.13 4.33 1uy3A1 VAL 80 HB 0.07 0.06 -0.05 -0.04 2.12 2.15 1uy3A1 VAL 80 HG13 0.04 0.10 -0.06 -0.04 0.97 1.01 1uy3A1 VAL 80 HG23 0.08 -0.03 -0.15 -0.04 0.95 0.81 1uy3A1 ASN 81 H -0.01 0.11 0.14 -0.55 8.53 8.22 1uy3A1 ASN 81 HA 0.01 0.21 0.66 -0.75 4.76 4.87 1uy3A1 ASN 81 HB2 0.02 -0.01 0.14 -0.04 2.88 3.00 1uy3A1 ASN 81 HB3 0.04 0.06 0.05 -0.04 2.79 2.89 1uy3A1 ASN 81 HD21 -0.01 0.02 0.05 -0.04 7.03 7.04 1uy3A1 ASN 81 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 1uy3A1 THR 82 H 0.04 0.79 0.40 -0.55 8.28 8.97 1uy3A1 THR 82 HA 0.05 0.07 0.51 -0.75 4.39 4.27 1uy3A1 THR 82 HB 0.07 0.09 -0.51 -0.04 4.32 3.93 1uy3A1 THR 82 HG23 0.08 0.04 -0.19 -0.04 1.22 1.10 1uy3A1 SER 83 H -0.01 0.16 0.18 -0.55 8.46 8.24 1uy3A1 SER 83 HA -0.19 0.34 0.82 -0.75 4.49 4.71 1uy3A1 SER 83 HB2 -0.71 0.02 -0.06 -0.04 3.95 3.16 1uy3A1 SER 83 HB3 -0.42 0.00 -0.09 -0.04 3.93 3.38 1uy3A1 ILE 84 H -0.27 0.62 0.22 -0.55 8.25 8.27 1uy3A1 ILE 84 HA -0.35 0.31 0.91 -0.75 4.18 4.30 1uy3A1 ILE 84 HB -0.21 -0.06 0.06 -0.04 1.89 1.63 1uy3A1 ILE 84 HG12 -0.20 0.03 -0.23 -0.04 1.49 1.05 1uy3A1 ILE 84 HG13 -0.06 -0.08 -0.49 -0.04 1.21 0.54 1uy3A1 ILE 84 HG23 -0.70 0.03 -0.22 -0.04 0.93 0.00 1uy3A1 ILE 84 HD13 0.09 -0.00 -0.20 -0.04 0.88 0.73 1uy3A1 GLN 85 H -0.26 0.55 0.27 -0.55 8.47 8.49 1uy3A1 GLN 85 HA -0.22 0.13 0.90 -0.75 4.36 4.41 1uy3A1 GLN 85 HB2 -0.16 -0.05 0.13 -0.04 2.15 2.03 1uy3A1 GLN 85 HB3 -0.14 0.06 -0.01 -0.04 2.02 1.89 1uy3A1 GLN 85 HG2 -0.13 -0.01 0.01 -0.04 2.40 2.22 1uy3A1 GLN 85 HG3 -0.14 -0.01 0.01 -0.04 2.39 2.21 1uy3A1 GLN 85 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.87 1uy3A1 GLN 85 HE22 -0.06 -0.03 -0.05 -0.04 7.69 7.51 1uy3A1 ILE 86 H -0.23 0.75 0.36 -0.55 8.25 8.59 1uy3A1 ILE 86 HA -0.32 0.22 0.95 -0.75 4.18 4.27 1uy3A1 ILE 86 HB -0.31 -0.07 0.07 -0.04 1.89 1.53 1uy3A1 ILE 86 HG12 -1.80 -0.01 -0.18 -0.04 1.49 -0.54 1uy3A1 ILE 86 HG13 -0.71 0.03 -0.43 -0.04 1.21 0.06 1uy3A1 ILE 86 HG23 -0.28 -0.00 -0.19 -0.04 0.93 0.43 1uy3A1 ILE 86 HD13 -0.43 0.02 -0.29 -0.04 0.88 0.13 1uy3A1 ARG 87 H -0.12 0.68 0.26 -0.55 8.46 8.73 1uy3A1 ARG 87 HA -0.09 0.21 1.09 -0.75 4.34 4.79 1uy3A1 ARG 87 HB2 -0.05 -0.09 -0.07 -0.04 1.90 1.65 1uy3A1 ARG 87 HB3 -0.05 0.12 -0.21 -0.04 1.80 1.63 1uy3A1 ARG 87 HG2 -0.10 -0.14 -0.39 -0.04 1.67 1.00 1uy3A1 ARG 87 HG3 -0.08 -0.03 -0.17 -0.04 1.67 1.35 1uy3A1 ARG 87 HD2 -0.04 0.21 -0.20 -0.04 3.22 3.15 1uy3A1 ARG 87 HD3 -0.05 0.20 -0.33 -0.04 3.22 2.99 1uy3A1 SER 88 H -0.09 0.60 0.21 -0.55 8.46 8.63 1uy3A1 SER 88 HA -0.02 0.28 0.94 -0.75 4.49 4.93 1uy3A1 SER 88 HB2 -0.23 0.00 0.10 -0.04 3.95 3.78 1uy3A1 SER 88 HB3 -0.23 0.00 0.05 -0.04 3.93 3.70 1uy3A1 ASP 89 H 0.08 0.74 0.14 -0.55 8.40 8.81 1uy3A1 ASP 89 HA 0.09 -0.08 0.43 -0.75 4.63 4.31 1uy3A1 ASP 89 HB2 0.03 0.10 0.00 -0.04 2.71 2.79 1uy3A1 ASP 89 HB3 0.06 -0.00 0.04 -0.04 2.70 2.75 1uy3A1 SER 90 H 0.01 0.63 -0.15 -0.55 8.46 8.40 1uy3A1 SER 90 HA 0.03 0.13 0.40 -0.75 4.49 4.30 1uy3A1 SER 90 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1uy3A1 SER 90 HB3 0.02 0.11 -0.33 -0.04 3.93 3.69 1uy3A1 PRO 91 HA -0.01 0.10 0.35 -0.51 4.44 4.37 1uy3A1 PRO 91 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 1uy3A1 PRO 91 HB3 -0.00 0.06 0.03 -0.04 2.02 2.06 1uy3A1 PRO 91 HG2 0.01 0.07 0.01 -0.04 2.03 2.07 1uy3A1 PRO 91 HG3 0.01 0.02 -0.05 -0.04 2.03 1.97 1uy3A1 PRO 91 HD2 0.01 0.11 0.13 -0.04 3.68 3.89 1uy3A1 PRO 91 HD3 0.02 0.14 0.10 -0.04 3.65 3.86 1uy3A1 THR 92 H -0.00 0.02 -0.36 -0.55 8.28 7.39 1uy3A1 THR 92 HA -0.02 0.26 0.86 -0.75 4.39 4.74 1uy3A1 THR 92 HB -0.01 0.02 0.12 -0.04 4.32 4.41 1uy3A1 THR 92 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 1uy3A1 GLY 93 H -0.01 0.27 -0.37 -0.55 8.43 7.77 1uy3A1 GLY 93 HA2 -0.02 0.02 0.55 -0.51 4.01 4.06 1uy3A1 GLY 93 HA3 -0.02 0.33 0.44 -0.51 4.01 4.26 1uy3A1 THR 94 H -0.06 0.09 0.16 -0.55 8.28 7.92 1uy3A1 THR 94 HA -0.05 0.04 0.24 -0.75 4.39 3.86 1uy3A1 THR 94 HB -0.11 -0.08 0.14 -0.04 4.32 4.22 1uy3A1 THR 94 HG23 -0.08 0.02 -0.20 -0.04 1.22 0.93 1uy3A1 LEU 95 H -0.05 0.13 0.17 -0.55 8.37 8.07 1uy3A1 LEU 95 HA -0.08 0.13 0.80 -0.75 4.35 4.44 1uy3A1 LEU 95 HB2 -0.05 0.06 0.12 -0.04 1.64 1.73 1uy3A1 LEU 95 HB3 -0.04 -0.03 0.18 -0.04 1.64 1.70 1uy3A1 LEU 95 HG -0.06 -0.04 -0.28 -0.04 1.64 1.22 1uy3A1 LEU 95 HD13 -0.10 0.05 -0.00 -0.04 0.93 0.84 1uy3A1 LEU 95 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1uy3A1 LEU 96 H -0.10 0.64 0.45 -0.55 8.37 8.81 1uy3A1 LEU 96 HA -0.08 0.04 0.54 -0.75 4.35 4.10 1uy3A1 LEU 96 HB2 -0.10 0.04 0.01 -0.04 1.64 1.54 1uy3A1 LEU 96 HB3 -0.08 -0.00 0.01 -0.04 1.64 1.53 1uy3A1 LEU 96 HG -0.13 0.03 -0.04 -0.04 1.64 1.46 1uy3A1 LEU 96 HD13 -0.19 -0.01 -0.20 -0.04 0.93 0.49 1uy3A1 LEU 96 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.54 1uy3A1 GLY 97 H -0.11 0.35 0.19 -0.55 8.43 8.33 1uy3A1 GLY 97 HA2 -0.04 0.06 0.40 -0.51 4.01 3.93 1uy3A1 GLY 97 HA3 -0.05 0.20 0.38 -0.51 4.01 4.04 1uy3A1 THR 98 H -0.02 0.31 0.17 -0.55 8.28 8.19 1uy3A1 THR 98 HA -0.21 0.23 0.90 -0.75 4.39 4.56 1uy3A1 THR 98 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 1uy3A1 THR 98 HG23 -0.53 -0.00 -0.30 -0.04 1.22 0.35 1uy3A1 LEU 99 H -0.21 0.76 0.23 -0.55 8.37 8.61 1uy3A1 LEU 99 HA 0.02 0.13 0.74 -0.75 4.35 4.49 1uy3A1 LEU 99 HB2 0.08 0.01 -0.07 -0.04 1.64 1.62 1uy3A1 LEU 99 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.58 1uy3A1 LEU 99 HG 0.05 0.06 -0.39 -0.04 1.64 1.32 1uy3A1 LEU 99 HD13 0.12 0.01 -0.37 -0.04 0.93 0.64 1uy3A1 LEU 99 HD23 0.15 -0.01 -0.16 -0.04 0.89 0.83 1uy3A1 TYR 100 H 0.16 0.23 0.13 -0.55 8.29 8.26 1uy3A1 TYR 100 HA 0.00 0.15 0.89 -0.75 4.56 4.85 1uy3A1 TYR 100 HB2 0.00 0.00 0.14 -0.04 3.06 3.16 1uy3A1 TYR 100 HB3 -0.00 0.01 -0.03 -0.04 2.98 2.92 1uy3A1 TYR 100 HD2 -0.00 0.06 -0.07 -0.04 7.15 7.09 1uy3A1 TYR 100 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.72 1uy3A1 VAL 101 H 0.06 0.89 0.29 -0.55 8.24 8.93 1uy3A1 VAL 101 HA 0.05 0.16 0.89 -0.75 4.13 4.47 1uy3A1 VAL 101 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 1uy3A1 VAL 101 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 1uy3A1 VAL 101 HG23 0.04 0.01 -0.32 -0.04 0.95 0.63 1uy3A1 SER 102 H 0.02 0.16 0.02 -0.55 8.46 8.11 1uy3A1 SER 102 HA 0.00 0.07 0.90 -0.75 4.49 4.70 1uy3A1 SER 102 HB2 -0.02 -0.01 0.07 -0.04 3.95 3.95 1uy3A1 SER 102 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 1uy3A1 SER 103 H -0.06 0.04 -0.08 -0.55 8.46 7.82 1uy3A1 SER 103 HA -0.16 0.05 0.00 -0.75 4.49 3.63 1uy3A1 SER 103 HB2 -0.12 0.04 -0.17 -0.04 3.95 3.66 1uy3A1 SER 103 HB3 -0.09 0.01 0.03 -0.04 3.93 3.84 1uy3A1 THR 104 H -0.19 0.52 0.34 -0.55 8.28 8.40 1uy3A1 THR 104 HA -0.08 0.20 0.86 -0.75 4.39 4.61 1uy3A1 THR 104 HB -0.09 0.04 0.20 -0.04 4.32 4.42 1uy3A1 THR 104 HG23 -0.08 0.05 0.07 -0.04 1.22 1.21 1uy3A1 GLY 105 H -0.20 0.09 -0.01 -0.55 8.43 7.76 1uy3A1 GLY 105 HA2 -0.13 0.01 0.28 -0.51 4.01 3.66 1uy3A1 GLY 105 HA3 -0.10 0.22 0.66 -0.51 4.01 4.28 1uy3A1 SER 106 H -0.24 0.33 -0.16 -0.55 8.46 7.85 1uy3A1 SER 106 HA -0.37 0.09 0.32 -0.75 4.49 3.78 1uy3A1 SER 106 HB2 -0.08 0.06 0.17 -0.04 3.95 4.06 1uy3A1 SER 106 HB3 -0.09 0.18 -0.41 -0.04 3.93 3.57 1uy3A1 TRP 107 H -0.14 0.23 0.06 -0.55 7.97 7.57 1uy3A1 TRP 107 HA -0.15 0.06 0.23 -0.75 4.62 4.01 1uy3A1 TRP 107 HB2 -0.06 0.04 0.01 -0.04 3.23 3.18 1uy3A1 TRP 107 HB3 -0.10 0.05 0.03 -0.04 3.23 3.18 1uy3A1 TRP 107 HD1 -0.04 0.05 0.01 -0.04 7.22 7.20 1uy3A1 TRP 107 HE1 -0.04 0.07 -0.01 -0.04 10.20 10.17 1uy3A1 TRP 107 HE3 -0.13 0.11 -0.05 -0.04 7.59 7.48 1uy3A1 TRP 107 HZ2 -0.05 0.09 -0.03 -0.04 7.44 7.41 1uy3A1 TRP 107 HZ3 -0.08 0.10 -0.20 -0.04 7.13 6.90 1uy3A1 TRP 107 HH2 -0.05 0.12 -0.04 -0.04 7.19 7.17 1uy3A1 ASN 108 H 0.03 -0.01 -0.48 -0.55 8.53 7.51 1uy3A1 ASN 108 HA 0.14 0.24 0.79 -0.75 4.76 5.18 1uy3A1 ASN 108 HB2 0.09 0.00 -0.04 -0.04 2.88 2.88 1uy3A1 ASN 108 HB3 0.15 0.01 0.11 -0.04 2.79 3.02 1uy3A1 ASN 108 HD21 0.15 0.03 -0.14 -0.04 7.03 7.03 1uy3A1 ASN 108 HD22 0.24 0.04 -0.03 -0.04 7.74 7.94 1uy3A1 THR 109 H -0.14 0.26 -0.36 -0.55 8.28 7.50 1uy3A1 THR 109 HA 0.04 0.14 0.81 -0.75 4.39 4.63 1uy3A1 THR 109 HB -0.11 -0.08 0.09 -0.04 4.32 4.17 1uy3A1 THR 109 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.17 1uy3A1 TYR 110 H 0.26 0.14 -0.03 -0.55 8.29 8.11 1uy3A1 TYR 110 HA 0.02 0.34 0.57 -0.75 4.56 4.73 1uy3A1 TYR 110 HB2 0.02 -0.02 -0.01 -0.04 3.06 3.00 1uy3A1 TYR 110 HB3 0.02 -0.05 -0.15 -0.04 2.98 2.76 1uy3A1 TYR 110 HD2 0.04 0.04 -0.38 -0.04 7.15 6.81 1uy3A1 TYR 110 HE2 0.07 -0.01 -0.21 -0.04 6.85 6.65 1uy3A1 ASN 111 H 0.09 0.53 0.37 -0.55 8.53 8.98 1uy3A1 ASN 111 HA 0.04 0.04 0.70 -0.75 4.76 4.79 1uy3A1 ASN 111 HB2 -0.00 0.06 -0.15 -0.04 2.88 2.75 1uy3A1 ASN 111 HB3 0.00 0.01 0.11 -0.04 2.79 2.88 1uy3A1 ASN 111 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 1uy3A1 ASN 111 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1uy3A1 THR 112 H 0.03 0.13 0.14 -0.55 8.28 8.02 1uy3A1 THR 112 HA 0.01 0.22 0.89 -0.75 4.39 4.75 1uy3A1 THR 112 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 1uy3A1 THR 112 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 1uy3A1 VAL 113 H -0.02 0.69 0.43 -0.55 8.24 8.79 1uy3A1 VAL 113 HA 0.01 0.14 0.89 -0.75 4.13 4.41 1uy3A1 VAL 113 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 1uy3A1 VAL 113 HG13 0.04 0.04 0.03 -0.04 0.97 1.03 1uy3A1 VAL 113 HG23 0.02 0.03 -0.16 -0.04 0.95 0.80 1uy3A1 SER 114 H 0.02 0.24 0.24 -0.55 8.46 8.41 1uy3A1 SER 114 HA -0.02 0.32 1.20 -0.75 4.49 5.24 1uy3A1 SER 114 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 1uy3A1 SER 114 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 1uy3A1 THR 115 H 0.09 0.69 0.43 -0.55 8.28 8.95 1uy3A1 THR 115 HA 0.07 0.10 0.60 -0.75 4.39 4.40 1uy3A1 THR 115 HB 0.09 -0.02 -0.05 -0.04 4.32 4.30 1uy3A1 THR 115 HG23 0.11 0.02 -0.35 -0.04 1.22 0.96 1uy3A1 ASN 116 H 0.06 0.11 0.21 -0.55 8.53 8.36 1uy3A1 ASN 116 HA 0.07 0.19 0.85 -0.75 4.76 5.12 1uy3A1 ASN 116 HB2 0.04 0.11 0.11 -0.04 2.88 3.10 1uy3A1 ASN 116 HB3 0.04 -0.04 0.15 -0.04 2.79 2.90 1uy3A1 ASN 116 HD21 0.03 -0.04 0.00 -0.04 7.03 6.98 1uy3A1 ASN 116 HD22 0.02 0.07 -0.17 -0.04 7.74 7.62 1uy3A1 ILE 117 H 0.08 0.66 0.15 -0.55 8.25 8.59 1uy3A1 ILE 117 HA 0.01 0.26 0.65 -0.75 4.18 4.35 1uy3A1 ILE 117 HB 0.01 0.02 -0.08 -0.04 1.89 1.80 1uy3A1 ILE 117 HG12 0.17 -0.19 -0.68 -0.04 1.49 0.75 1uy3A1 ILE 117 HG13 0.06 0.23 -0.47 -0.04 1.21 1.00 1uy3A1 ILE 117 HG23 0.06 -0.04 -0.47 -0.04 0.93 0.43 1uy3A1 ILE 117 HD13 0.23 -0.03 -0.28 -0.04 0.88 0.76 1uy3A1 SER 118 H -0.02 0.51 0.28 -0.55 8.46 8.69 1uy3A1 SER 118 HA -0.01 -0.00 0.68 -0.75 4.49 4.41 1uy3A1 SER 118 HB2 -0.04 0.00 0.07 -0.04 3.95 3.94 1uy3A1 SER 118 HB3 -0.03 -0.00 0.16 -0.04 3.93 4.02 1uy3A1 LYS 119 H -0.01 0.03 0.20 -0.55 8.42 8.09 1uy3A1 LYS 119 HA -0.00 0.35 0.46 -0.75 4.32 4.38 1uy3A1 LYS 119 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 1uy3A1 LYS 119 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.83 1uy3A1 LYS 119 HG2 0.01 -0.02 -0.32 -0.04 1.46 1.09 1uy3A1 LYS 119 HG3 0.04 -0.05 -0.05 -0.04 1.46 1.35 1uy3A1 LYS 119 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1uy3A1 LYS 119 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1uy3A1 LYS 119 HE2 0.02 -0.05 -0.10 -0.04 2.99 2.81 1uy3A1 LYS 119 HE3 0.03 0.19 0.00 -0.04 2.99 3.17 1uy3A1 ILE 120 H -0.09 0.38 0.39 -0.55 8.25 8.38 1uy3A1 ILE 120 HA -0.18 0.11 0.81 -0.75 4.18 4.17 1uy3A1 ILE 120 HB -0.38 0.05 -0.07 -0.04 1.89 1.46 1uy3A1 ILE 120 HG12 -0.79 -0.01 -0.31 -0.04 1.49 0.33 1uy3A1 ILE 120 HG13 -0.45 0.01 0.02 -0.04 1.21 0.74 1uy3A1 ILE 120 HG23 -0.72 0.02 0.03 -0.04 0.93 0.22 1uy3A1 ILE 120 HD13 -0.73 -0.02 -0.08 -0.04 0.88 0.01 1uy3A1 THR 121 H -0.03 0.21 0.12 -0.55 8.28 8.03 1uy3A1 THR 121 HA 0.15 0.18 0.67 -0.75 4.39 4.64 1uy3A1 THR 121 HB 0.09 0.13 0.11 -0.04 4.32 4.61 1uy3A1 THR 121 HG23 0.04 0.00 -0.36 -0.04 1.22 0.87 1uy3A1 GLY 122 H 0.16 0.49 0.12 -0.55 8.43 8.65 1uy3A1 GLY 122 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 1uy3A1 GLY 122 HA3 0.07 0.10 0.39 -0.51 4.01 4.06 1uy3A1 VAL 123 H -0.14 0.17 0.20 -0.55 8.24 7.92 1uy3A1 VAL 123 HA 0.01 0.33 0.74 -0.75 4.13 4.45 1uy3A1 VAL 123 HB -0.10 -0.01 0.14 -0.04 2.12 2.10 1uy3A1 VAL 123 HG13 -0.04 0.01 -0.28 -0.04 0.97 0.62 1uy3A1 VAL 123 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.79 1uy3A1 HIS 124 H 0.18 0.76 0.34 -0.55 8.41 9.14 1uy3A1 HIS 124 HA 0.07 0.07 0.77 -0.75 4.63 4.78 1uy3A1 HIS 124 HB2 0.17 0.03 -0.00 -0.04 3.26 3.42 1uy3A1 HIS 124 HB3 0.05 -0.03 0.14 -0.04 3.20 3.33 1uy3A1 HIS 124 HD2 0.10 0.07 -0.49 -0.04 6.97 6.60 1uy3A1 HIS 124 HE1 -0.01 -0.05 0.01 -0.04 7.75 7.66 1uy3A1 ASP 125 H 0.13 0.15 0.23 -0.55 8.40 8.36 1uy3A1 ASP 125 HA 0.14 0.13 0.81 -0.75 4.63 4.96 1uy3A1 ASP 125 HB2 0.10 -0.03 0.12 -0.04 2.71 2.86 1uy3A1 ASP 125 HB3 0.11 0.08 -0.11 -0.04 2.70 2.74 1uy3A1 ILE 126 H 0.23 0.68 0.34 -0.55 8.25 8.95 1uy3A1 ILE 126 HA 0.12 0.31 0.93 -0.75 4.18 4.79 1uy3A1 ILE 126 HB 0.33 -0.02 0.06 -0.04 1.89 2.22 1uy3A1 ILE 126 HG12 0.32 0.03 -0.38 -0.04 1.49 1.41 1uy3A1 ILE 126 HG13 0.44 -0.03 -0.13 -0.04 1.21 1.44 1uy3A1 ILE 126 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.77 1uy3A1 ILE 126 HD13 0.09 0.02 -0.10 -0.04 0.88 0.84 1uy3A1 VAL 127 H 0.04 0.75 0.15 -0.55 8.24 8.64 1uy3A1 VAL 127 HA 0.11 0.31 0.98 -0.75 4.13 4.77 1uy3A1 VAL 127 HB -0.00 0.04 -0.24 -0.04 2.12 1.88 1uy3A1 VAL 127 HG13 0.02 -0.00 -0.31 -0.04 0.97 0.63 1uy3A1 VAL 127 HG23 0.05 -0.05 -0.54 -0.04 0.95 0.36 1uy3A1 LEU 128 H 0.10 0.67 0.30 -0.55 8.37 8.89 1uy3A1 LEU 128 HA -0.27 0.37 1.04 -0.75 4.35 4.74 1uy3A1 LEU 128 HB2 0.05 -0.05 0.11 -0.04 1.64 1.71 1uy3A1 LEU 128 HB3 -0.58 -0.00 -0.02 -0.04 1.64 0.99 1uy3A1 LEU 128 HG 0.01 0.02 -0.10 -0.04 1.64 1.53 1uy3A1 LEU 128 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.59 1uy3A1 LEU 128 HD23 -0.51 0.01 -0.16 -0.04 0.89 0.19 1uy3A1 VAL 129 H -0.33 0.60 0.26 -0.55 8.24 8.22 1uy3A1 VAL 129 HA -0.04 0.29 1.06 -0.75 4.13 4.68 1uy3A1 VAL 129 HB -0.13 -0.12 0.13 -0.04 2.12 1.95 1uy3A1 VAL 129 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.76 1uy3A1 VAL 129 HG23 -0.07 0.04 -0.19 -0.04 0.95 0.69 1uy3A1 PHE 130 H 0.22 0.70 0.24 -0.55 8.34 8.95 1uy3A1 PHE 130 HA -0.03 0.20 0.71 -0.75 4.62 4.75 1uy3A1 PHE 130 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 1uy3A1 PHE 130 HB3 0.00 0.08 -0.03 -0.04 3.06 3.07 1uy3A1 PHE 130 HD2 0.00 0.13 -0.16 -0.04 7.28 7.21 1uy3A1 PHE 130 HE2 0.04 0.00 -0.18 -0.04 7.38 7.20 1uy3A1 PHE 130 HZ 0.09 0.00 -0.15 -0.04 7.32 7.22 1uy3A1 SER 131 H 0.06 0.52 0.34 -0.55 8.46 8.83 1uy3A1 SER 131 HA 0.04 0.09 0.92 -0.75 4.49 4.78 1uy3A1 SER 131 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 1uy3A1 SER 131 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 1uy3A1 GLY 132 H 0.15 0.24 -0.19 -0.55 8.43 8.08 1uy3A1 GLY 132 HA2 0.06 -0.05 0.35 -0.51 4.01 3.87 1uy3A1 GLY 132 HA3 0.08 0.15 0.26 -0.51 4.01 3.99 1uy3A1 PRO 133 HA -0.01 0.09 0.41 -0.51 4.44 4.42 1uy3A1 PRO 133 HB2 0.20 -0.06 -0.00 -0.04 2.28 2.38 1uy3A1 PRO 133 HB3 -0.07 0.10 0.13 -0.04 2.02 2.14 1uy3A1 PRO 133 HG2 0.30 -0.02 0.08 -0.04 2.03 2.35 1uy3A1 PRO 133 HG3 0.13 0.05 0.08 -0.04 2.03 2.26 1uy3A1 PRO 133 HD2 0.10 0.14 0.18 -0.04 3.68 4.06 1uy3A1 PRO 133 HD3 0.06 0.11 0.20 -0.04 3.65 3.97 1uy3A1 VAL 134 H 0.01 0.26 0.24 -0.55 8.24 8.20 1uy3A1 VAL 134 HA 0.27 0.07 0.50 -0.75 4.13 4.22 1uy3A1 VAL 134 HB 0.17 0.13 -0.07 -0.04 2.12 2.31 1uy3A1 VAL 134 HG13 0.27 0.02 -0.21 -0.04 0.97 1.01 1uy3A1 VAL 134 HG23 0.15 0.01 -0.20 -0.04 0.95 0.87 1uy3A1 ASN 135 H 0.16 0.77 0.41 -0.55 8.53 9.32 1uy3A1 ASN 135 HA 0.08 0.36 1.17 -0.75 4.76 5.61 1uy3A1 ASN 135 HB2 0.05 0.03 0.24 -0.04 2.88 3.15 1uy3A1 ASN 135 HB3 0.28 0.01 0.01 -0.04 2.79 3.04 1uy3A1 ASN 135 HD21 0.01 -0.13 0.01 -0.04 7.03 6.88 1uy3A1 ASN 135 HD22 0.17 0.50 0.12 -0.04 7.74 8.49 1uy3A1 VAL 136 H 0.17 0.61 0.32 -0.55 8.24 8.79 1uy3A1 VAL 136 HA 0.27 0.25 1.11 -0.75 4.13 5.01 1uy3A1 VAL 136 HB 0.26 -0.06 0.07 -0.04 2.12 2.35 1uy3A1 VAL 136 HG13 0.30 -0.01 -0.16 -0.04 0.97 1.06 1uy3A1 VAL 136 HG23 0.33 0.03 -0.28 -0.04 0.95 0.99 1uy3A1 ASP 137 H 0.20 0.74 0.38 -0.55 8.40 9.17 1uy3A1 ASP 137 HA 0.02 0.15 0.87 -0.75 4.63 4.92 1uy3A1 ASP 137 HB2 -0.40 -0.03 -0.01 -0.04 2.71 2.23 1uy3A1 ASP 137 HB3 -0.07 -0.01 0.20 -0.04 2.70 2.78 1uy3A1 ASN 138 H 0.07 0.27 0.38 -0.55 8.53 8.70 1uy3A1 ASN 138 HA -0.10 0.10 0.87 -0.75 4.76 4.88 1uy3A1 ASN 138 HB2 -0.15 0.14 0.12 -0.04 2.88 2.94 1uy3A1 ASN 138 HB3 -0.08 0.04 -0.22 -0.04 2.79 2.50 1uy3A1 ASN 138 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 1uy3A1 ASN 138 HD22 -0.07 0.04 -0.09 -0.04 7.74 7.58 1uy3A1 PHE 139 H -0.46 0.66 0.42 -0.55 8.34 8.41 1uy3A1 PHE 139 HA -0.28 0.10 0.57 -0.75 4.62 4.26 1uy3A1 PHE 139 HB2 -0.79 0.08 0.20 -0.04 3.15 2.60 1uy3A1 PHE 139 HB3 -0.27 -0.02 0.19 -0.04 3.06 2.92 1uy3A1 PHE 139 HD2 -0.07 -0.02 -0.31 -0.04 7.28 6.84 1uy3A1 PHE 139 HE2 -0.19 0.00 -0.19 -0.04 7.38 6.96 1uy3A1 PHE 139 HZ -1.59 0.03 -0.20 -0.04 7.32 5.52 1uy3A1 ILE 140 H -0.33 0.67 0.42 -0.55 8.25 8.45 1uy3A1 ILE 140 HA 0.01 0.19 0.63 -0.75 4.18 4.25 1uy3A1 ILE 140 HB -0.07 -0.04 -0.35 -0.04 1.89 1.39 1uy3A1 ILE 140 HG12 0.11 0.24 0.03 -0.04 1.49 1.83 1uy3A1 ILE 140 HG13 0.04 0.17 -0.07 -0.04 1.21 1.32 1uy3A1 ILE 140 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 1uy3A1 ILE 140 HD13 0.04 -0.04 -0.28 -0.04 0.88 0.56 1uy3A1 PHE 141 H 0.26 0.66 0.35 -0.55 8.34 9.05 1uy3A1 PHE 141 HA 0.18 0.18 0.98 -0.75 4.62 5.21 1uy3A1 PHE 141 HB2 -0.09 0.03 0.02 -0.04 3.15 3.07 1uy3A1 PHE 141 HB3 0.26 -0.00 0.07 -0.04 3.06 3.35 1uy3A1 PHE 141 HD2 0.18 0.12 -0.00 -0.04 7.28 7.54 1uy3A1 PHE 141 HE2 0.23 -0.00 -0.15 -0.04 7.38 7.42 1uy3A1 PHE 141 HZ 0.20 -0.02 -0.15 -0.04 7.32 7.31 1uy3A1 SER 142 H 0.35 0.52 0.23 -0.55 8.46 9.02 1uy3A1 SER 142 HA 0.30 0.18 0.97 -0.75 4.49 5.19 1uy3A1 SER 142 HB2 0.11 0.07 0.00 -0.04 3.95 4.10 1uy3A1 SER 142 HB3 0.12 0.02 -0.13 -0.04 3.93 3.90 1uy3A1 ARG 143 H 0.06 0.13 0.15 -0.55 8.46 8.25 1uy3A1 ARG 143 HA 0.14 0.18 0.56 -0.75 4.34 4.46 1uy3A1 ARG 143 HB2 -0.26 0.12 0.18 -0.04 1.90 1.89 1uy3A1 ARG 143 HB3 -0.67 -0.06 0.14 -0.04 1.80 1.17 1uy3A1 ARG 143 HG2 -0.09 -0.12 0.09 -0.04 1.67 1.52 1uy3A1 ARG 143 HG3 -0.07 0.19 -0.18 -0.04 1.67 1.56 1uy3A1 ARG 143 HD2 -0.18 0.02 0.03 -0.04 3.22 3.05 1uy3A1 ARG 143 HD3 -0.22 -0.03 0.04 -0.04 3.22 2.96 1uy3A1 SER 144 H 0.09 0.42 0.04 -0.55 8.46 8.46 1uy3A1 SER 144 HA 0.05 0.05 0.61 -0.75 4.49 4.45 1uy3A1 SER 144 HB2 0.03 0.08 -0.01 -0.04 3.95 4.01 1uy3A1 SER 144 HB3 0.06 -0.03 -0.07 -0.04 3.93 3.86 1uy3A1 SER 145 H 0.02 0.11 0.02 -0.55 8.46 8.06 1uy3A1 SER 145 HA -0.00 0.18 0.38 -0.75 4.49 4.29 1uy3A1 SER 145 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1uy3A1 SER 145 HB3 0.01 0.02 0.05 -0.04 3.93 3.96