============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 0.043 42.166 29.772 -99.200 -91.000 PHE 17 1.000 3.322 38.786 33.188 -99.200 -91.000 HIS 55 0.900 7.384 60.146 18.274 -99.200 -91.000 TYR 68 0.840 -7.854 58.134 21.700 -99.200 -91.000 HIS 74 0.900 -7.559 70.595 27.581 -99.200 -91.000 TYR 76 0.840 -8.675 65.366 30.078 -99.200 -91.000 TYR 77 0.840 -3.274 59.308 25.137 -99.200 -91.000 HIS 82 0.900 -9.496 48.031 39.149 -99.200 -91.000 HIS 83 0.900 -8.963 42.590 34.638 -99.200 -91.000 TYR 88 0.840 2.196 50.504 38.798 -99.200 -91.000 HIS 94 0.900 6.767 39.186 44.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smtA1 GLU 24 HA 0.00 -0.03 0.15 -0.75 4.29 3.65 1smtA1 GLU 24 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.95 1smtA1 GLU 24 HB3 0.00 -0.01 0.05 -0.04 1.99 1.98 1smtA1 GLU 24 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1smtA1 GLU 24 HG3 0.00 -0.00 0.01 -0.04 2.34 2.30 1smtA1 LEU 25 H 0.00 0.20 0.09 -0.55 8.37 8.11 1smtA1 LEU 25 HA 0.00 0.10 0.78 -0.75 4.35 4.48 1smtA1 LEU 25 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1smtA1 LEU 25 HB3 0.00 -0.01 -0.09 -0.04 1.64 1.50 1smtA1 LEU 25 HG 0.00 0.00 -0.03 -0.04 1.64 1.58 1smtA1 LEU 25 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 1smtA1 LEU 25 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 1smtA1 GLN 26 H 0.00 0.26 0.21 -0.55 8.47 8.39 1smtA1 GLN 26 HA 0.00 0.11 0.82 -0.75 4.36 4.54 1smtA1 GLN 26 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.15 1smtA1 GLN 26 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 1smtA1 GLN 26 HG2 0.00 0.00 -0.04 -0.04 2.40 2.32 1smtA1 GLN 26 HG3 0.00 0.04 -0.46 -0.04 2.39 1.93 1smtA1 GLN 26 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1smtA1 GLN 26 HE22 -0.00 0.03 -0.09 -0.04 7.69 7.59 1smtA1 ALA 27 H 0.00 0.09 0.10 -0.55 8.40 8.04 1smtA1 ALA 27 HA 0.00 0.07 0.49 -0.75 4.34 4.15 1smtA1 ALA 27 HB3 0.01 0.00 0.09 -0.04 1.41 1.46 1smtA1 ILE 28 H 0.01 0.08 0.13 -0.55 8.25 7.91 1smtA1 ILE 28 HA 0.00 0.10 0.56 -0.75 4.18 4.09 1smtA1 ILE 28 HB 0.00 -0.04 0.04 -0.04 1.89 1.85 1smtA1 ILE 28 HG12 0.01 -0.03 0.11 -0.04 1.49 1.54 1smtA1 ILE 28 HG13 0.01 0.01 -0.10 -0.04 1.21 1.10 1smtA1 ILE 28 HG23 0.00 0.02 0.04 -0.04 0.93 0.94 1smtA1 ILE 28 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1smtA1 ALA 29 H -0.00 0.10 0.15 -0.55 8.40 8.10 1smtA1 ALA 29 HA 0.00 0.19 0.39 -0.75 4.34 4.17 1smtA1 ALA 29 HB3 -0.00 -0.00 0.14 -0.04 1.41 1.51 1smtA1 PRO 30 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1smtA1 PRO 30 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 1smtA1 PRO 30 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1smtA1 PRO 30 HG2 0.00 -0.04 0.13 -0.04 2.03 2.08 1smtA1 PRO 30 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1smtA1 PRO 30 HD2 0.00 0.08 0.26 -0.04 3.68 3.98 1smtA1 PRO 30 HD3 0.00 0.22 0.18 -0.04 3.65 4.02 1smtA1 GLU 31 H 0.00 0.15 -0.16 -0.55 8.60 8.05 1smtA1 GLU 31 HA 0.01 0.12 0.44 -0.75 4.29 4.10 1smtA1 GLU 31 HB2 0.00 0.06 0.04 -0.04 2.09 2.15 1smtA1 GLU 31 HB3 0.00 0.04 0.08 -0.04 1.99 2.08 1smtA1 GLU 31 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.20 1smtA1 GLU 31 HG3 -0.00 0.07 -0.02 -0.04 2.34 2.35 1smtA1 VAL 32 H 0.00 0.11 -0.33 -0.55 8.24 7.48 1smtA1 VAL 32 HA -0.01 0.09 0.42 -0.75 4.13 3.88 1smtA1 VAL 32 HB -0.00 0.12 0.06 -0.04 2.12 2.25 1smtA1 VAL 32 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 1smtA1 VAL 32 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1smtA1 ALA 33 H 0.01 0.42 -0.23 -0.55 8.40 8.05 1smtA1 ALA 33 HA 0.03 0.03 0.39 -0.75 4.34 4.04 1smtA1 ALA 33 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 1smtA1 GLN 34 H 0.02 0.48 -0.21 -0.55 8.47 8.21 1smtA1 GLN 34 HA 0.03 0.03 0.38 -0.75 4.36 4.05 1smtA1 GLN 34 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1smtA1 GLN 34 HB3 0.02 0.08 0.16 -0.04 2.02 2.24 1smtA1 GLN 34 HG2 0.02 -0.01 0.00 -0.04 2.40 2.37 1smtA1 GLN 34 HG3 0.02 -0.00 -0.13 -0.04 2.39 2.24 1smtA1 GLN 34 HE21 0.03 0.01 0.01 -0.04 6.97 6.98 1smtA1 GLN 34 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.67 1smtA1 SER 35 H 0.01 0.43 -0.16 -0.55 8.46 8.20 1smtA1 SER 35 HA 0.02 0.04 0.40 -0.75 4.49 4.19 1smtA1 SER 35 HB2 -0.02 0.09 0.13 -0.04 3.95 4.11 1smtA1 SER 35 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 1smtA1 LEU 36 H 0.01 0.47 -0.20 -0.55 8.37 8.10 1smtA1 LEU 36 HA -0.06 0.03 0.49 -0.75 4.35 4.06 1smtA1 LEU 36 HB2 -0.00 0.10 0.15 -0.04 1.64 1.85 1smtA1 LEU 36 HB3 0.08 0.09 0.13 -0.04 1.64 1.90 1smtA1 LEU 36 HG 0.20 -0.01 -0.06 -0.04 1.64 1.72 1smtA1 LEU 36 HD13 -0.20 -0.01 0.05 -0.04 0.93 0.73 1smtA1 LEU 36 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1smtA1 ALA 37 H 0.08 0.54 -0.15 -0.55 8.40 8.33 1smtA1 ALA 37 HA 0.24 -0.00 0.40 -0.75 4.34 4.22 1smtA1 ALA 37 HB3 0.08 0.04 0.13 -0.04 1.41 1.62 1smtA1 GLU 38 H 0.07 0.53 -0.12 -0.55 8.60 8.53 1smtA1 GLU 38 HA 0.05 -0.00 0.38 -0.75 4.29 3.97 1smtA1 GLU 38 HB2 0.05 0.14 0.16 -0.04 2.09 2.40 1smtA1 GLU 38 HB3 0.05 -0.02 -0.09 -0.04 1.99 1.89 1smtA1 GLU 38 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1smtA1 GLU 38 HG3 0.04 0.08 0.04 -0.04 2.34 2.46 1smtA1 PHE 39 H 0.12 0.42 -0.32 -0.55 8.34 8.01 1smtA1 PHE 39 HA -0.07 0.04 0.54 -0.75 4.62 4.37 1smtA1 PHE 39 HB2 -0.14 0.03 0.14 -0.04 3.15 3.14 1smtA1 PHE 39 HB3 -0.34 0.18 0.23 -0.04 3.06 3.09 1smtA1 PHE 39 HD2 -0.51 0.04 -0.01 -0.04 7.28 6.76 1smtA1 PHE 39 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.18 1smtA1 PHE 39 HZ -0.03 -0.06 -0.04 -0.04 7.32 7.15 1smtA1 PHE 40 H 0.03 0.51 -0.06 -0.55 8.34 8.27 1smtA1 PHE 40 HA -0.22 0.02 0.43 -0.75 4.62 4.10 1smtA1 PHE 40 HB2 0.02 0.12 0.15 -0.04 3.15 3.40 1smtA1 PHE 40 HB3 -0.02 -0.03 -0.01 -0.04 3.06 2.96 1smtA1 PHE 40 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 1smtA1 PHE 40 HE2 0.09 -0.03 -0.04 -0.04 7.38 7.36 1smtA1 PHE 40 HZ 0.09 -0.03 -0.02 -0.04 7.32 7.32 1smtA1 ALA 41 H 0.08 0.43 -0.25 -0.55 8.40 8.12 1smtA1 ALA 41 HA 0.04 0.02 0.44 -0.75 4.34 4.08 1smtA1 ALA 41 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 1smtA1 VAL 42 H -0.05 0.45 -0.23 -0.55 8.24 7.86 1smtA1 VAL 42 HA -0.03 -0.01 0.36 -0.75 4.13 3.70 1smtA1 VAL 42 HB -0.15 0.24 0.20 -0.04 2.12 2.37 1smtA1 VAL 42 HG13 -0.06 -0.03 -0.11 -0.04 0.97 0.73 1smtA1 VAL 42 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 1smtA1 LEU 43 H -0.15 0.30 -0.42 -0.55 8.37 7.55 1smtA1 LEU 43 HA -0.07 0.04 0.54 -0.75 4.35 4.10 1smtA1 LEU 43 HB2 -0.06 0.13 0.07 -0.04 1.64 1.74 1smtA1 LEU 43 HB3 -0.02 -0.08 0.07 -0.04 1.64 1.57 1smtA1 LEU 43 HG -0.56 0.12 -0.02 -0.04 1.64 1.15 1smtA1 LEU 43 HD13 -0.33 -0.03 -0.05 -0.04 0.93 0.48 1smtA1 LEU 43 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.70 1smtA1 ALA 44 H -0.01 0.39 -0.50 -0.55 8.40 7.73 1smtA1 ALA 44 HA 0.01 0.03 0.57 -0.75 4.34 4.20 1smtA1 ALA 44 HB3 0.01 0.03 0.19 -0.04 1.41 1.59 1smtA1 ASP 45 H 0.00 0.56 -0.32 -0.55 8.40 8.10 1smtA1 ASP 45 HA 0.00 0.15 0.70 -0.75 4.63 4.72 1smtA1 ASP 45 HB2 -0.01 0.19 -0.23 -0.04 2.71 2.62 1smtA1 ASP 45 HB3 -0.01 0.01 0.04 -0.04 2.70 2.71 1smtA1 PRO 46 HA 0.02 0.10 0.43 -0.51 4.44 4.48 1smtA1 PRO 46 HB2 0.01 0.00 0.07 -0.04 2.28 2.31 1smtA1 PRO 46 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1smtA1 PRO 46 HG2 0.00 0.07 0.07 -0.04 2.03 2.14 1smtA1 PRO 46 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1smtA1 PRO 46 HD2 0.00 0.08 0.20 -0.04 3.68 3.91 1smtA1 PRO 46 HD3 0.00 0.26 0.12 -0.04 3.65 4.00 1smtA1 ASN 47 H 0.00 0.16 -0.11 -0.55 8.53 8.04 1smtA1 ASN 47 HA -0.00 0.12 0.47 -0.75 4.76 4.60 1smtA1 ASN 47 HB2 -0.00 -0.01 0.05 -0.04 2.88 2.88 1smtA1 ASN 47 HB3 -0.01 0.02 -0.05 -0.04 2.79 2.72 1smtA1 ASN 47 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1smtA1 ASN 47 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.70 1smtA1 ARG 48 H -0.00 0.17 -0.23 -0.55 8.46 7.85 1smtA1 ARG 48 HA -0.02 0.03 0.45 -0.75 4.34 4.04 1smtA1 ARG 48 HB2 -0.01 0.22 0.15 -0.04 1.90 2.22 1smtA1 ARG 48 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 1smtA1 ARG 48 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.58 1smtA1 ARG 48 HG3 -0.01 -0.10 0.02 -0.04 1.67 1.54 1smtA1 ARG 48 HD2 -0.02 0.21 0.06 -0.04 3.22 3.43 1smtA1 ARG 48 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1smtA1 LEU 49 H 0.01 0.41 -0.13 -0.55 8.37 8.11 1smtA1 LEU 49 HA 0.02 0.03 0.44 -0.75 4.35 4.08 1smtA1 LEU 49 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1smtA1 LEU 49 HB3 0.12 -0.02 0.03 -0.04 1.64 1.73 1smtA1 LEU 49 HG 0.03 0.17 0.10 -0.04 1.64 1.90 1smtA1 LEU 49 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1smtA1 LEU 49 HD23 0.10 0.00 0.04 -0.04 0.89 0.99 1smtA1 ARG 50 H 0.01 0.45 -0.18 -0.55 8.46 8.19 1smtA1 ARG 50 HA 0.02 0.06 0.45 -0.75 4.34 4.11 1smtA1 ARG 50 HB2 -0.00 0.07 0.14 -0.04 1.90 2.07 1smtA1 ARG 50 HB3 0.00 -0.00 0.00 -0.04 1.80 1.76 1smtA1 ARG 50 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1smtA1 ARG 50 HG3 0.02 0.18 0.08 -0.04 1.67 1.90 1smtA1 ARG 50 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.10 1smtA1 ARG 50 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1smtA1 LEU 51 H -0.02 0.37 -0.31 -0.55 8.37 7.87 1smtA1 LEU 51 HA -0.04 0.04 0.48 -0.75 4.35 4.08 1smtA1 LEU 51 HB2 -0.03 0.18 0.19 -0.04 1.64 1.93 1smtA1 LEU 51 HB3 -0.05 -0.06 -0.07 -0.04 1.64 1.43 1smtA1 LEU 51 HG -0.03 0.07 0.00 -0.04 1.64 1.64 1smtA1 LEU 51 HD13 -0.05 -0.02 -0.07 -0.04 0.93 0.74 1smtA1 LEU 51 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1smtA1 LEU 52 H -0.07 0.54 -0.07 -0.55 8.37 8.22 1smtA1 LEU 52 HA -0.11 -0.02 0.38 -0.75 4.35 3.85 1smtA1 LEU 52 HB2 -0.19 0.11 0.11 -0.04 1.64 1.63 1smtA1 LEU 52 HB3 -0.23 -0.05 0.02 -0.04 1.64 1.33 1smtA1 LEU 52 HG -0.04 0.32 -0.01 -0.04 1.64 1.86 1smtA1 LEU 52 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1smtA1 LEU 52 HD23 -0.03 -0.04 -0.08 -0.04 0.89 0.70 1smtA1 SER 53 H -0.14 0.52 -0.32 -0.55 8.46 7.97 1smtA1 SER 53 HA -0.47 0.01 0.32 -0.75 4.49 3.59 1smtA1 SER 53 HB2 0.10 -0.05 0.07 -0.04 3.95 4.02 1smtA1 SER 53 HB3 0.05 0.10 0.11 -0.04 3.93 4.15 1smtA1 LEU 54 H -0.07 0.31 -0.46 -0.55 8.37 7.61 1smtA1 LEU 54 HA -0.02 0.09 0.63 -0.75 4.35 4.31 1smtA1 LEU 54 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 1smtA1 LEU 54 HB3 -0.01 -0.05 0.01 -0.04 1.64 1.55 1smtA1 LEU 54 HG -0.02 0.14 0.01 -0.04 1.64 1.73 1smtA1 LEU 54 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1smtA1 LEU 54 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1smtA1 LEU 55 H -0.06 0.40 0.00 -0.55 8.37 8.16 1smtA1 LEU 55 HA 0.00 0.32 0.35 -0.75 4.35 4.27 1smtA1 LEU 55 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 1smtA1 LEU 55 HB3 0.01 -0.17 -0.00 -0.04 1.64 1.43 1smtA1 LEU 55 HG -0.01 0.09 0.02 -0.04 1.64 1.69 1smtA1 LEU 55 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.68 1smtA1 LEU 55 HD23 0.07 0.04 -0.04 -0.04 0.89 0.92 1smtA1 ALA 56 H -0.13 0.40 -0.50 -0.55 8.40 7.62 1smtA1 ALA 56 HA -0.06 -0.05 0.40 -0.75 4.34 3.88 1smtA1 ALA 56 HB3 -0.17 0.03 0.04 -0.04 1.41 1.27 1smtA1 ARG 57 H -0.02 0.47 -0.39 -0.55 8.46 7.97 1smtA1 ARG 57 HA 0.02 0.12 0.85 -0.75 4.34 4.58 1smtA1 ARG 57 HB2 0.01 0.15 0.13 -0.04 1.90 2.14 1smtA1 ARG 57 HB3 0.02 -0.08 0.07 -0.04 1.80 1.76 1smtA1 ARG 57 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 1smtA1 ARG 57 HG3 0.03 -0.03 -0.19 -0.04 1.67 1.44 1smtA1 ARG 57 HD2 0.05 -0.05 -0.00 -0.04 3.22 3.18 1smtA1 ARG 57 HD3 0.03 0.12 0.05 -0.04 3.22 3.37 1smtA1 SER 58 H 0.00 0.29 -0.06 -0.55 8.46 8.15 1smtA1 SER 58 HA 0.01 -0.02 0.49 -0.75 4.49 4.21 1smtA1 SER 58 HB2 0.01 0.19 -0.07 -0.04 3.95 4.03 1smtA1 SER 58 HB3 0.02 -0.06 -0.21 -0.04 3.93 3.64 1smtA1 GLU 59 H 0.01 0.06 0.14 -0.55 8.60 8.27 1smtA1 GLU 59 HA 0.08 0.26 0.70 -0.75 4.29 4.59 1smtA1 GLU 59 HB2 0.11 0.00 -0.11 -0.04 2.09 2.06 1smtA1 GLU 59 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1smtA1 GLU 59 HG2 -0.05 -0.02 0.08 -0.04 2.34 2.32 1smtA1 GLU 59 HG3 -0.05 -0.04 -0.13 -0.04 2.34 2.07 1smtA1 LEU 60 H 0.18 0.51 0.38 -0.55 8.37 8.89 1smtA1 LEU 60 HA 0.20 0.11 0.76 -0.75 4.35 4.66 1smtA1 LEU 60 HB2 0.07 -0.01 -0.06 -0.04 1.64 1.60 1smtA1 LEU 60 HB3 0.06 -0.13 0.03 -0.04 1.64 1.55 1smtA1 LEU 60 HG 0.05 0.24 -0.81 -0.04 1.64 1.08 1smtA1 LEU 60 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.70 1smtA1 LEU 60 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1smtA1 CYS 61 H 0.05 0.11 0.19 -0.55 8.50 8.30 1smtA1 CYS 61 HA 0.02 0.39 0.79 -0.75 4.58 5.02 1smtA1 CYS 61 HB2 -0.07 -0.18 0.07 -0.04 2.97 2.75 1smtA1 CYS 61 HB3 -0.08 -0.06 0.20 -0.04 2.97 2.99 1smtA1 VAL 62 H 0.03 0.25 0.23 -0.55 8.24 8.20 1smtA1 VAL 62 HA -0.06 0.13 0.31 -0.75 4.13 3.76 1smtA1 VAL 62 HB -0.02 -0.01 0.18 -0.04 2.12 2.23 1smtA1 VAL 62 HG13 -0.06 -0.00 -0.02 -0.04 0.97 0.84 1smtA1 VAL 62 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 1smtA1 GLY 63 H -0.02 0.09 -0.14 -0.55 8.43 7.82 1smtA1 GLY 63 HA2 -0.02 0.05 0.38 -0.51 4.01 3.92 1smtA1 GLY 63 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1smtA1 ASP 64 H -0.01 0.10 -0.24 -0.55 8.40 7.70 1smtA1 ASP 64 HA -0.01 0.10 0.48 -0.75 4.63 4.45 1smtA1 ASP 64 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 1smtA1 ASP 64 HB3 0.01 0.10 0.01 -0.04 2.70 2.77 1smtA1 LEU 65 H -0.01 0.39 -0.18 -0.55 8.37 8.03 1smtA1 LEU 65 HA -0.01 0.11 0.41 -0.75 4.35 4.10 1smtA1 LEU 65 HB2 -0.05 0.02 0.08 -0.04 1.64 1.66 1smtA1 LEU 65 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 1smtA1 LEU 65 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 1smtA1 LEU 65 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.63 1smtA1 LEU 65 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1smtA1 ALA 66 H -0.03 0.51 -0.12 -0.55 8.40 8.22 1smtA1 ALA 66 HA -0.02 -0.02 0.30 -0.75 4.34 3.84 1smtA1 ALA 66 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 1smtA1 GLN 67 H -0.01 0.42 -0.11 -0.55 8.47 8.22 1smtA1 GLN 67 HA -0.01 0.02 0.37 -0.75 4.36 3.99 1smtA1 GLN 67 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 1smtA1 GLN 67 HB3 -0.00 0.02 -0.04 -0.04 2.02 1.96 1smtA1 GLN 67 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.39 1smtA1 GLN 67 HG3 -0.01 0.01 0.10 -0.04 2.39 2.45 1smtA1 GLN 67 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1smtA1 GLN 67 HE22 -0.00 -0.04 0.00 -0.04 7.69 7.61 1smtA1 ALA 68 H -0.01 0.45 -0.19 -0.55 8.40 8.10 1smtA1 ALA 68 HA -0.00 0.03 0.42 -0.75 4.34 4.03 1smtA1 ALA 68 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1smtA1 ILE 69 H -0.01 0.35 -0.30 -0.55 8.25 7.74 1smtA1 ILE 69 HA -0.00 0.12 0.69 -0.75 4.18 4.23 1smtA1 ILE 69 HB -0.01 0.04 0.09 -0.04 1.89 1.96 1smtA1 ILE 69 HG12 -0.02 0.06 -0.07 -0.04 1.49 1.43 1smtA1 ILE 69 HG13 -0.02 -0.10 -0.07 -0.04 1.21 0.98 1smtA1 ILE 69 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.77 1smtA1 ILE 69 HD13 -0.01 0.03 -0.12 -0.04 0.88 0.75 1smtA1 GLY 70 H -0.01 0.34 -0.14 -0.55 8.43 8.08 1smtA1 GLY 70 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1smtA1 GLY 70 HA3 -0.00 0.05 0.52 -0.51 4.01 4.07 1smtA1 VAL 71 H -0.01 0.35 0.02 -0.55 8.24 8.05 1smtA1 VAL 71 HA -0.00 0.22 0.84 -0.75 4.13 4.43 1smtA1 VAL 71 HB -0.00 -0.19 0.13 -0.04 2.12 2.01 1smtA1 VAL 71 HG13 -0.00 0.06 -0.20 -0.04 0.97 0.78 1smtA1 VAL 71 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 1smtA1 SER 72 H -0.00 0.13 0.14 -0.55 8.46 8.18 1smtA1 SER 72 HA -0.01 0.19 0.54 -0.75 4.49 4.46 1smtA1 SER 72 HB2 -0.01 -0.09 0.13 -0.04 3.95 3.95 1smtA1 SER 72 HB3 -0.00 0.17 0.12 -0.04 3.93 4.17 1smtA1 GLU 73 H -0.02 0.24 0.20 -0.55 8.60 8.47 1smtA1 GLU 73 HA -0.04 0.13 0.42 -0.75 4.29 4.04 1smtA1 GLU 73 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1smtA1 GLU 73 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 1smtA1 GLU 73 HG2 -0.03 0.05 -0.00 -0.04 2.34 2.32 1smtA1 GLU 73 HG3 -0.02 0.03 0.12 -0.04 2.34 2.43 1smtA1 SER 74 H -0.04 0.07 -0.21 -0.55 8.46 7.74 1smtA1 SER 74 HA -0.14 0.11 0.36 -0.75 4.49 4.06 1smtA1 SER 74 HB2 -0.03 0.04 0.08 -0.04 3.95 3.99 1smtA1 SER 74 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1smtA1 ALA 75 H -0.01 0.07 -0.29 -0.55 8.40 7.63 1smtA1 ALA 75 HA 0.17 0.09 0.42 -0.75 4.34 4.26 1smtA1 ALA 75 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1smtA1 VAL 76 H -0.04 0.45 -0.18 -0.55 8.24 7.92 1smtA1 VAL 76 HA -0.05 0.06 0.37 -0.75 4.13 3.75 1smtA1 VAL 76 HB -0.07 0.04 0.14 -0.04 2.12 2.18 1smtA1 VAL 76 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.70 1smtA1 VAL 76 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 1smtA1 SER 77 H -0.13 0.58 -0.16 -0.55 8.46 8.20 1smtA1 SER 77 HA -0.16 -0.02 0.31 -0.75 4.49 3.87 1smtA1 SER 77 HB2 -0.27 0.14 0.12 -0.04 3.95 3.90 1smtA1 SER 77 HB3 -0.17 -0.02 -0.01 -0.04 3.93 3.69 1smtA1 HIS 78 H -0.15 0.36 -0.33 -0.55 8.41 7.75 1smtA1 HIS 78 HA -0.02 0.04 0.51 -0.75 4.63 4.41 1smtA1 HIS 78 HB2 -0.03 0.18 0.19 -0.04 3.26 3.56 1smtA1 HIS 78 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.12 1smtA1 HIS 78 HD2 -0.02 -0.10 -0.09 -0.04 6.97 6.72 1smtA1 HIS 78 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 1smtA1 GLN 79 H 0.04 0.47 -0.03 -0.55 8.47 8.39 1smtA1 GLN 79 HA 0.01 0.04 0.43 -0.75 4.36 4.09 1smtA1 GLN 79 HB2 -0.03 0.11 0.14 -0.04 2.15 2.33 1smtA1 GLN 79 HB3 -0.02 -0.02 -0.03 -0.04 2.02 1.90 1smtA1 GLN 79 HG2 0.00 -0.03 0.00 -0.04 2.40 2.33 1smtA1 GLN 79 HG3 0.02 0.08 0.05 -0.04 2.39 2.50 1smtA1 GLN 79 HE21 -0.01 0.01 -0.11 -0.04 6.97 6.82 1smtA1 GLN 79 HE22 -0.01 0.05 -0.23 -0.04 7.69 7.46 1smtA1 LEU 80 H -0.09 0.58 -0.16 -0.55 8.37 8.16 1smtA1 LEU 80 HA -0.10 0.02 0.39 -0.75 4.35 3.91 1smtA1 LEU 80 HB2 -0.27 0.07 0.05 -0.04 1.64 1.46 1smtA1 LEU 80 HB3 -0.46 -0.03 -0.07 -0.04 1.64 1.03 1smtA1 LEU 80 HG -0.25 0.10 -0.03 -0.04 1.64 1.42 1smtA1 LEU 80 HD13 -0.87 -0.02 -0.12 -0.04 0.93 -0.12 1smtA1 LEU 80 HD23 -0.30 -0.00 -0.08 -0.04 0.89 0.47 1smtA1 ARG 81 H -0.02 0.41 -0.35 -0.55 8.46 7.95 1smtA1 ARG 81 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 1smtA1 ARG 81 HB2 0.02 0.18 0.24 -0.04 1.90 2.30 1smtA1 ARG 81 HB3 0.05 0.16 0.19 -0.04 1.80 2.17 1smtA1 ARG 81 HG2 0.04 -0.01 -0.05 -0.04 1.67 1.61 1smtA1 ARG 81 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 1smtA1 ARG 81 HD2 0.09 -0.00 0.02 -0.04 3.22 3.29 1smtA1 ARG 81 HD3 0.04 -0.03 0.00 -0.04 3.22 3.20 1smtA1 SER 82 H 0.02 0.41 -0.20 -0.55 8.46 8.14 1smtA1 SER 82 HA 0.03 0.02 0.39 -0.75 4.49 4.18 1smtA1 SER 82 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 1smtA1 SER 82 HB3 0.01 0.17 0.16 -0.04 3.93 4.23 1smtA1 LEU 83 H 0.01 0.44 -0.15 -0.55 8.37 8.13 1smtA1 LEU 83 HA 0.03 0.05 0.42 -0.75 4.35 4.10 1smtA1 LEU 83 HB2 0.01 0.08 0.12 -0.04 1.64 1.81 1smtA1 LEU 83 HB3 0.04 -0.09 -0.09 -0.04 1.64 1.46 1smtA1 LEU 83 HG 0.01 -0.02 -0.05 -0.04 1.64 1.54 1smtA1 LEU 83 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.87 1smtA1 LEU 83 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.73 1smtA1 ARG 84 H 0.08 0.54 -0.28 -0.55 8.46 8.24 1smtA1 ARG 84 HA 0.14 0.15 0.49 -0.75 4.34 4.36 1smtA1 ARG 84 HB2 0.20 0.05 0.09 -0.04 1.90 2.20 1smtA1 ARG 84 HB3 0.11 0.11 0.20 -0.04 1.80 2.18 1smtA1 ARG 84 HG2 0.15 0.01 -0.04 -0.04 1.67 1.75 1smtA1 ARG 84 HG3 0.28 -0.05 -0.00 -0.04 1.67 1.86 1smtA1 ARG 84 HD2 0.17 -0.04 -0.03 -0.04 3.22 3.27 1smtA1 ARG 84 HD3 0.12 0.03 -0.01 -0.04 3.22 3.32 1smtA1 ASN 85 H 0.06 0.45 -0.06 -0.55 8.53 8.43 1smtA1 ASN 85 HA 0.06 0.05 0.39 -0.75 4.76 4.50 1smtA1 ASN 85 HB2 0.04 0.10 0.15 -0.04 2.88 3.13 1smtA1 ASN 85 HB3 0.04 -0.03 0.07 -0.04 2.79 2.82 1smtA1 ASN 85 HD21 0.04 -0.07 0.01 -0.04 7.03 6.96 1smtA1 ASN 85 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 1smtA1 LEU 86 H 0.05 0.32 -0.28 -0.55 8.37 7.91 1smtA1 LEU 86 HA 0.05 0.07 0.50 -0.75 4.35 4.22 1smtA1 LEU 86 HB2 0.05 -0.02 0.10 -0.04 1.64 1.73 1smtA1 LEU 86 HB3 0.06 -0.03 0.11 -0.04 1.64 1.74 1smtA1 LEU 86 HG 0.03 0.07 0.04 -0.04 1.64 1.74 1smtA1 LEU 86 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1smtA1 LEU 86 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 1smtA1 ARG 87 H 0.06 0.35 -0.72 -0.55 8.46 7.60 1smtA1 ARG 87 HA 0.06 0.14 0.36 -0.75 4.34 4.15 1smtA1 ARG 87 HB2 0.05 0.15 -0.08 -0.04 1.90 1.98 1smtA1 ARG 87 HB3 0.04 -0.11 0.23 -0.04 1.80 1.92 1smtA1 ARG 87 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 1smtA1 ARG 87 HG3 0.04 0.14 -0.11 -0.04 1.67 1.70 1smtA1 ARG 87 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 1smtA1 ARG 87 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 1smtA1 LEU 88 H 0.08 0.55 0.00 -0.55 8.37 8.46 1smtA1 LEU 88 HA 0.11 0.10 0.84 -0.75 4.35 4.64 1smtA1 LEU 88 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 1smtA1 LEU 88 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 1smtA1 LEU 88 HG 0.10 0.14 -0.18 -0.04 1.64 1.66 1smtA1 LEU 88 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1smtA1 LEU 88 HD23 0.15 -0.00 0.01 -0.04 0.89 1.00 1smtA1 VAL 89 H 0.09 0.34 0.06 -0.55 8.24 8.18 1smtA1 VAL 89 HA 0.09 0.13 0.91 -0.75 4.13 4.51 1smtA1 VAL 89 HB 0.22 0.10 0.10 -0.04 2.12 2.51 1smtA1 VAL 89 HG13 0.06 -0.03 -0.26 -0.04 0.97 0.70 1smtA1 VAL 89 HG23 0.19 -0.04 -0.30 -0.04 0.95 0.75 1smtA1 SER 90 H 0.13 0.67 0.27 -0.55 8.46 8.98 1smtA1 SER 90 HA 0.08 0.10 0.63 -0.75 4.49 4.55 1smtA1 SER 90 HB2 -0.11 -0.02 0.14 -0.04 3.95 3.92 1smtA1 SER 90 HB3 -0.00 0.05 -0.11 -0.04 3.93 3.83 1smtA1 TYR 91 H -0.47 0.21 0.20 -0.55 8.29 7.68 1smtA1 TYR 91 HA -0.20 0.32 1.01 -0.75 4.56 4.93 1smtA1 TYR 91 HB2 -0.54 -0.03 -0.01 -0.04 3.06 2.43 1smtA1 TYR 91 HB3 -1.16 -0.02 -0.22 -0.04 2.98 1.54 1smtA1 TYR 91 HD2 -0.14 -0.02 -0.22 -0.04 7.15 6.72 1smtA1 TYR 91 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.72 1smtA1 ARG 92 H 0.08 0.46 0.30 -0.55 8.46 8.74 1smtA1 ARG 92 HA -0.05 0.06 0.64 -0.75 4.34 4.24 1smtA1 ARG 92 HB2 -0.00 0.03 0.13 -0.04 1.90 2.01 1smtA1 ARG 92 HB3 -0.04 0.08 -0.17 -0.04 1.80 1.62 1smtA1 ARG 92 HG2 0.09 0.02 -0.00 -0.04 1.67 1.73 1smtA1 ARG 92 HG3 0.12 0.03 -0.22 -0.04 1.67 1.56 1smtA1 ARG 92 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 1smtA1 ARG 92 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 1smtA1 LYS 93 H 0.06 0.13 0.17 -0.55 8.42 8.22 1smtA1 LYS 93 HA 0.10 0.17 0.75 -0.75 4.32 4.59 1smtA1 LYS 93 HB2 0.05 0.00 0.11 -0.04 1.87 1.99 1smtA1 LYS 93 HB3 0.05 -0.02 0.05 -0.04 1.79 1.83 1smtA1 LYS 93 HG2 0.04 0.04 -0.02 -0.04 1.46 1.48 1smtA1 LYS 93 HG3 0.06 -0.00 -0.08 -0.04 1.46 1.40 1smtA1 LYS 93 HD2 0.19 -0.08 -0.13 -0.04 1.69 1.63 1smtA1 LYS 93 HD3 0.07 0.02 0.03 -0.04 1.68 1.77 1smtA1 LYS 93 HE2 0.11 -0.01 -0.06 -0.04 2.99 2.99 1smtA1 LYS 93 HE3 0.20 0.03 -0.04 -0.04 2.99 3.13 1smtA1 GLN 94 H 0.12 0.30 -0.00 -0.55 8.47 8.34 1smtA1 GLN 94 HA 0.10 0.11 0.40 -0.75 4.36 4.21 1smtA1 GLN 94 HB2 0.20 0.13 -0.14 -0.04 2.15 2.30 1smtA1 GLN 94 HB3 0.53 -0.05 0.11 -0.04 2.02 2.57 1smtA1 GLN 94 HG2 0.12 -0.05 0.03 -0.04 2.40 2.46 1smtA1 GLN 94 HG3 0.05 0.04 0.07 -0.04 2.39 2.51 1smtA1 GLN 94 HE21 -0.15 0.00 -0.02 -0.04 6.97 6.77 1smtA1 GLN 94 HE22 -0.05 0.03 -0.00 -0.04 7.69 7.62 1smtA1 GLY 95 H 0.05 0.20 0.00 -0.55 8.43 8.13 1smtA1 GLY 95 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1smtA1 GLY 95 HA3 0.04 0.13 0.76 -0.51 4.01 4.43 1smtA1 ARG 96 H -0.03 0.26 0.18 -0.55 8.46 8.32 1smtA1 ARG 96 HA -0.13 0.21 0.70 -0.75 4.34 4.36 1smtA1 ARG 96 HB2 -0.35 0.00 0.13 -0.04 1.90 1.64 1smtA1 ARG 96 HB3 -0.14 0.02 0.03 -0.04 1.80 1.67 1smtA1 ARG 96 HG2 -0.08 -0.01 0.16 -0.04 1.67 1.70 1smtA1 ARG 96 HG3 -0.75 0.01 -0.06 -0.04 1.67 0.83 1smtA1 ARG 96 HD2 0.02 0.02 0.02 -0.04 3.22 3.25 1smtA1 ARG 96 HD3 -0.10 -0.00 0.01 -0.04 3.22 3.08 1smtA1 HIS 97 H 0.01 0.17 -0.28 -0.55 8.41 7.77 1smtA1 HIS 97 HA -0.13 0.21 1.04 -0.75 4.63 4.99 1smtA1 HIS 97 HB2 -0.25 0.06 -0.05 -0.04 3.26 2.99 1smtA1 HIS 97 HB3 -0.61 0.01 -0.11 -0.04 3.20 2.44 1smtA1 HIS 97 HD2 -0.12 -0.04 0.01 -0.04 6.97 6.77 1smtA1 HIS 97 HE1 0.01 0.03 -0.03 -0.04 7.75 7.72 1smtA1 VAL 98 H -0.09 0.15 0.14 -0.55 8.24 7.89 1smtA1 VAL 98 HA -0.00 0.26 0.76 -0.75 4.13 4.39 1smtA1 VAL 98 HB -0.05 -0.09 0.16 -0.04 2.12 2.10 1smtA1 VAL 98 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.53 1smtA1 VAL 98 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1smtA1 TYR 99 H 0.16 0.68 0.25 -0.55 8.29 8.84 1smtA1 TYR 99 HA 0.09 0.10 0.72 -0.75 4.56 4.72 1smtA1 TYR 99 HB2 0.02 0.04 0.03 -0.04 3.06 3.11 1smtA1 TYR 99 HB3 0.04 0.04 -0.17 -0.04 2.98 2.85 1smtA1 TYR 99 HD2 0.03 0.06 -0.24 -0.04 7.15 6.96 1smtA1 TYR 99 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1smtA1 TYR 100 H 0.33 0.70 0.31 -0.55 8.29 9.07 1smtA1 TYR 100 HA 0.14 0.26 1.05 -0.75 4.56 5.26 1smtA1 TYR 100 HB2 0.05 0.06 0.15 -0.04 3.06 3.28 1smtA1 TYR 100 HB3 0.06 0.04 -0.00 -0.04 2.98 3.03 1smtA1 TYR 100 HD2 0.05 0.04 -0.09 -0.04 7.15 7.11 1smtA1 TYR 100 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.65 1smtA1 GLN 101 H 0.18 0.66 0.39 -0.55 8.47 9.15 1smtA1 GLN 101 HA 0.09 0.13 0.70 -0.75 4.36 4.53 1smtA1 GLN 101 HB2 0.04 0.01 0.06 -0.04 2.15 2.22 1smtA1 GLN 101 HB3 0.06 -0.04 -0.25 -0.04 2.02 1.75 1smtA1 GLN 101 HG2 0.04 0.04 -0.31 -0.04 2.40 2.13 1smtA1 GLN 101 HG3 0.02 0.02 -0.16 -0.04 2.39 2.23 1smtA1 GLN 101 HE21 -0.05 -0.03 -0.47 -0.04 6.97 6.38 1smtA1 GLN 101 HE22 -0.03 -0.00 -0.33 -0.04 7.69 7.29 1smtA1 LEU 102 H 0.03 0.19 0.08 -0.55 8.37 8.13 1smtA1 LEU 102 HA 0.05 0.17 0.62 -0.75 4.35 4.43 1smtA1 LEU 102 HB2 0.01 0.01 0.05 -0.04 1.64 1.66 1smtA1 LEU 102 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 1smtA1 LEU 102 HG -0.01 0.01 -0.14 -0.04 1.64 1.46 1smtA1 LEU 102 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 1smtA1 LEU 102 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1smtA1 GLN 103 H 0.06 0.66 0.14 -0.55 8.47 8.78 1smtA1 GLN 103 HA 0.03 0.03 0.18 -0.75 4.36 3.85 1smtA1 GLN 103 HB2 0.06 -0.03 -0.51 -0.04 2.15 1.62 1smtA1 GLN 103 HB3 0.06 -0.08 0.06 -0.04 2.02 2.02 1smtA1 GLN 103 HG2 0.04 0.22 -0.02 -0.04 2.40 2.60 1smtA1 GLN 103 HG3 0.03 -0.12 -0.27 -0.04 2.39 1.99 1smtA1 GLN 103 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1smtA1 GLN 103 HE22 0.05 0.01 -0.27 -0.04 7.69 7.44 1smtA1 ASP 104 H 0.04 0.11 -0.07 -0.55 8.40 7.93 1smtA1 ASP 104 HA 0.01 0.25 0.50 -0.75 4.63 4.64 1smtA1 ASP 104 HB2 -0.07 -0.18 0.20 -0.04 2.71 2.62 1smtA1 ASP 104 HB3 0.01 0.23 -0.04 -0.04 2.70 2.86 1smtA1 HIS 105 H -0.05 0.22 0.15 -0.55 8.41 8.19 1smtA1 HIS 105 HA -0.04 0.18 0.53 -0.75 4.63 4.55 1smtA1 HIS 105 HB2 -0.10 0.06 0.12 -0.04 3.26 3.30 1smtA1 HIS 105 HB3 -0.22 0.01 0.07 -0.04 3.20 3.03 1smtA1 HIS 105 HD2 -0.02 0.05 0.02 -0.04 6.97 6.98 1smtA1 HIS 105 HE1 0.02 0.03 -0.01 -0.04 7.75 7.74 1smtA1 HIS 106 H -0.26 0.10 -0.12 -0.55 8.41 7.59 1smtA1 HIS 106 HA 0.04 0.09 0.37 -0.75 4.63 4.38 1smtA1 HIS 106 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 1smtA1 HIS 106 HB3 0.01 0.07 -0.00 -0.04 3.20 3.23 1smtA1 HIS 106 HD2 -0.01 0.05 0.02 -0.04 6.97 6.99 1smtA1 HIS 106 HE1 0.03 0.04 -0.00 -0.04 7.75 7.77 1smtA1 ILE 107 H 0.09 0.11 -0.30 -0.55 8.25 7.59 1smtA1 ILE 107 HA 0.17 0.08 0.37 -0.75 4.18 4.04 1smtA1 ILE 107 HB 0.05 0.09 0.08 -0.04 1.89 2.07 1smtA1 ILE 107 HG12 0.10 -0.15 0.06 -0.04 1.49 1.46 1smtA1 ILE 107 HG13 0.10 0.11 0.14 -0.04 1.21 1.52 1smtA1 ILE 107 HG23 0.08 0.03 -0.02 -0.04 0.93 0.98 1smtA1 ILE 107 HD13 0.23 0.02 -0.00 -0.04 0.88 1.09 1smtA1 VAL 108 H -0.05 0.19 -0.28 -0.55 8.24 7.55 1smtA1 VAL 108 HA 0.02 0.06 0.40 -0.75 4.13 3.85 1smtA1 VAL 108 HB -0.48 0.09 0.18 -0.04 2.12 1.87 1smtA1 VAL 108 HG13 -0.06 0.00 0.01 -0.04 0.97 0.89 1smtA1 VAL 108 HG23 -0.07 0.03 0.09 -0.04 0.95 0.96 1smtA1 ALA 109 H -0.14 0.60 -0.03 -0.55 8.40 8.28 1smtA1 ALA 109 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1smtA1 ALA 109 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 1smtA1 LEU 110 H 0.11 0.74 -0.02 -0.55 8.37 8.66 1smtA1 LEU 110 HA 0.10 0.01 0.46 -0.75 4.35 4.16 1smtA1 LEU 110 HB2 0.20 -0.04 0.08 -0.04 1.64 1.85 1smtA1 LEU 110 HB3 0.16 -0.01 0.10 -0.04 1.64 1.84 1smtA1 LEU 110 HG 0.20 0.14 0.14 -0.04 1.64 2.07 1smtA1 LEU 110 HD13 0.25 -0.00 -0.18 -0.04 0.93 0.95 1smtA1 LEU 110 HD23 0.31 -0.02 -0.09 -0.04 0.89 1.04 1smtA1 TYR 111 H 0.20 0.51 -0.22 -0.55 8.29 8.23 1smtA1 TYR 111 HA 0.05 0.01 0.42 -0.75 4.56 4.28 1smtA1 TYR 111 HB2 0.03 -0.01 0.10 -0.04 3.06 3.14 1smtA1 TYR 111 HB3 0.01 0.16 0.21 -0.04 2.98 3.33 1smtA1 TYR 111 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 1smtA1 TYR 111 HE2 0.01 0.01 -0.04 -0.04 6.85 6.79 1smtA1 GLN 112 H 0.11 0.59 -0.02 -0.55 8.47 8.60 1smtA1 GLN 112 HA -0.18 0.04 0.47 -0.75 4.36 3.93 1smtA1 GLN 112 HB2 0.03 0.06 0.16 -0.04 2.15 2.37 1smtA1 GLN 112 HB3 0.01 -0.05 0.02 -0.04 2.02 1.95 1smtA1 GLN 112 HG2 0.16 0.20 0.11 -0.04 2.40 2.82 1smtA1 GLN 112 HG3 0.06 -0.04 0.01 -0.04 2.39 2.37 1smtA1 GLN 112 HE21 0.16 0.00 -0.03 -0.04 6.97 7.07 1smtA1 GLN 112 HE22 0.16 0.05 -0.01 -0.04 7.69 7.85 1smtA1 ASN 113 H 0.01 0.59 -0.09 -0.55 8.53 8.49 1smtA1 ASN 113 HA 0.01 0.01 0.46 -0.75 4.76 4.47 1smtA1 ASN 113 HB2 0.04 0.12 0.15 -0.04 2.88 3.15 1smtA1 ASN 113 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.70 1smtA1 ASN 113 HD21 0.05 -0.08 0.00 -0.04 7.03 6.96 1smtA1 ASN 113 HD22 0.05 0.25 -0.02 -0.04 7.74 7.98 1smtA1 ALA 114 H -0.03 0.55 -0.18 -0.55 8.40 8.19 1smtA1 ALA 114 HA 0.00 0.00 0.48 -0.75 4.34 4.07 1smtA1 ALA 114 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1smtA1 LEU 115 H -0.18 0.46 -0.20 -0.55 8.37 7.90 1smtA1 LEU 115 HA -0.10 -0.00 0.38 -0.75 4.35 3.87 1smtA1 LEU 115 HB2 -0.45 0.15 0.18 -0.04 1.64 1.48 1smtA1 LEU 115 HB3 -0.20 0.14 0.16 -0.04 1.64 1.70 1smtA1 LEU 115 HG -0.09 -0.04 -0.04 -0.04 1.64 1.43 1smtA1 LEU 115 HD13 -0.12 -0.01 0.02 -0.04 0.93 0.78 1smtA1 LEU 115 HD23 -0.18 -0.00 -0.01 -0.04 0.89 0.66 1smtA1 ASP 116 H -0.05 0.54 -0.06 -0.55 8.40 8.28 1smtA1 ASP 116 HA -0.03 0.02 0.45 -0.75 4.63 4.32 1smtA1 ASP 116 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1smtA1 ASP 116 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 1smtA1 HIS 117 H 0.08 0.57 -0.18 -0.55 8.41 8.33 1smtA1 HIS 117 HA -0.02 0.00 0.41 -0.75 4.63 4.26 1smtA1 HIS 117 HB2 -0.02 -0.01 0.12 -0.04 3.26 3.30 1smtA1 HIS 117 HB3 -0.04 0.16 0.19 -0.04 3.20 3.47 1smtA1 HIS 117 HD2 -0.04 0.03 -0.11 -0.04 6.97 6.81 1smtA1 HIS 117 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 1smtA1 LEU 118 H 0.01 0.50 -0.16 -0.55 8.37 8.18 1smtA1 LEU 118 HA -0.17 -0.03 0.38 -0.75 4.35 3.78 1smtA1 LEU 118 HB2 -0.04 0.14 0.18 -0.04 1.64 1.88 1smtA1 LEU 118 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 1smtA1 LEU 118 HG 0.04 0.19 0.07 -0.04 1.64 1.91 1smtA1 LEU 118 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 1smtA1 LEU 118 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1smtA1 GLN 119 H -0.06 0.44 -0.20 -0.55 8.47 8.10 1smtA1 GLN 119 HA -0.05 0.04 0.49 -0.75 4.36 4.07 1smtA1 GLN 119 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 1smtA1 GLN 119 HB3 -0.03 -0.06 0.07 -0.04 2.02 1.96 1smtA1 GLN 119 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 1smtA1 GLN 119 HG3 -0.04 0.11 0.09 -0.04 2.39 2.51 1smtA1 GLN 119 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 1smtA1 GLN 119 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1smtA1 GLU 120 H -0.10 0.43 -0.22 -0.55 8.60 8.16 1smtA1 GLU 120 HA -0.05 0.06 0.52 -0.75 4.29 4.06 1smtA1 GLU 120 HB2 -0.07 0.06 0.10 -0.04 2.09 2.14 1smtA1 GLU 120 HB3 -0.04 -0.08 0.12 -0.04 1.99 1.95 1smtA1 GLU 120 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1smtA1 GLU 120 HG3 -0.03 0.10 0.04 -0.04 2.34 2.41 1smtA1 CYS 121 H -0.17 0.26 -0.59 -0.55 8.50 7.45 1smtA1 CYS 121 HA -0.10 0.16 0.74 -0.75 4.58 4.62 1smtA1 CYS 121 HB2 -0.37 0.12 0.04 -0.04 2.97 2.72 1smtA1 CYS 121 HB3 -0.15 -0.08 0.05 -0.04 2.97 2.74