============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 13 0.840 -16.316 10.971 -2.574 -99.200 -91.000 PHE 34 1.000 -13.140 13.005 1.307 -99.200 -91.000 PHE 35 1.000 -6.131 14.402 5.749 -99.200 -91.000 TRP 37 1.040 -10.768 7.841 1.623 -99.200 -91.000 TRP6 37 1.020 -11.468 7.885 -0.629 -99.200 -91.000 PHE 49 1.000 -7.139 -14.950 -0.933 -99.200 -91.000 PHE 51 1.000 -18.688 -17.981 -4.092 -99.200 -91.000 PHE 54 1.000 -11.169 -11.553 1.281 -99.200 -91.000 PHE 60 1.000 -5.941 7.595 1.827 -99.200 -91.000 TYR 64 0.840 -2.341 9.844 -0.741 -99.200 -91.000 PHE 73 1.000 -6.865 -6.535 3.266 -99.200 -91.000 PHE 78 1.000 -2.034 -17.683 6.906 -99.200 -91.000 HIS 79 0.900 -1.058 -12.829 -0.518 -99.200 -91.000 TYR 83 0.840 4.014 -6.019 7.869 -99.200 -91.000 HIS 94 0.900 6.583 -2.090 2.152 -99.200 -91.000 TYR 103 0.840 12.063 -7.066 -0.956 -99.200 -91.000 TRP 110 1.040 4.580 6.490 -2.724 -99.200 -91.000 TRP6 110 1.020 2.329 5.789 -2.754 -99.200 -91.000 TRP 144 1.040 2.306 -18.960 -2.669 -99.200 -91.000 TRP6 144 1.020 0.447 -19.704 -3.921 -99.200 -91.000 PHE 151 1.000 -1.972 -18.703 0.440 -99.200 -91.000 TYR 152 0.840 -4.313 -23.351 -4.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klyA1 MET 1 H 0.05 0.00 0.01 -0.55 8.47 7.98 2klyA1 MET 1 HA 0.03 0.43 0.38 -0.75 4.52 4.60 2klyA1 MET 1 HB2 0.01 -0.14 0.14 -0.04 2.15 2.12 2klyA1 MET 1 HB3 -0.01 -0.05 0.04 -0.04 2.03 1.96 2klyA1 MET 1 HG2 0.00 0.05 0.10 -0.04 2.63 2.74 2klyA1 MET 1 HG3 0.01 -0.01 0.09 -0.04 2.56 2.61 2klyA1 MET 1 HE3 0.00 -0.01 0.04 -0.04 2.10 2.09 2klyA1 ALA 2 H 0.06 0.18 0.14 -0.55 8.40 8.23 2klyA1 ALA 2 HA 0.24 0.23 0.93 -0.75 4.34 4.98 2klyA1 ALA 2 HB3 0.14 0.00 0.08 -0.04 1.41 1.59 2klyA1 GLY 3 H 0.18 0.19 0.14 -0.55 8.43 8.39 2klyA1 GLY 3 HA2 0.04 0.09 0.44 -0.51 4.01 4.07 2klyA1 GLY 3 HA3 0.05 0.21 0.51 -0.51 4.01 4.28 2klyA1 THR 4 H 0.06 0.58 0.17 -0.55 8.28 8.54 2klyA1 THR 4 HA 0.03 0.07 0.41 -0.75 4.39 4.14 2klyA1 THR 4 HB 0.03 0.02 0.12 -0.04 4.32 4.45 2klyA1 THR 4 HG23 0.06 0.04 -0.12 -0.04 1.22 1.16 2klyA1 ALA 5 H 0.13 0.07 -0.56 -0.55 8.40 7.49 2klyA1 ALA 5 HA 0.22 0.14 0.28 -0.75 4.34 4.23 2klyA1 ALA 5 HB3 0.32 0.07 -0.02 -0.04 1.41 1.74 2klyA1 LEU 6 H 0.05 -0.05 -0.24 -0.55 8.37 7.59 2klyA1 LEU 6 HA -0.29 0.11 0.32 -0.75 4.35 3.74 2klyA1 LEU 6 HB2 -0.04 -0.15 0.16 -0.04 1.64 1.56 2klyA1 LEU 6 HB3 -0.08 0.10 0.14 -0.04 1.64 1.76 2klyA1 LEU 6 HG -0.32 -0.01 0.04 -0.04 1.64 1.32 2klyA1 LEU 6 HD13 -0.04 0.02 0.06 -0.04 0.93 0.93 2klyA1 LEU 6 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.39 2klyA1 LYS 7 H -0.03 0.72 -0.08 -0.55 8.42 8.48 2klyA1 LYS 7 HA -0.08 0.03 0.41 -0.75 4.32 3.92 2klyA1 LYS 7 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 2klyA1 LYS 7 HB3 -0.03 0.04 0.10 -0.04 1.79 1.86 2klyA1 LYS 7 HG2 0.01 -0.04 0.16 -0.04 1.46 1.55 2klyA1 LYS 7 HG3 0.00 0.07 -0.21 -0.04 1.46 1.27 2klyA1 LYS 7 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2klyA1 LYS 7 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2klyA1 LYS 7 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2klyA1 LYS 7 HE3 0.01 -0.09 -0.23 -0.04 2.99 2.64 2klyA1 ARG 8 H 0.01 0.34 -0.51 -0.55 8.46 7.74 2klyA1 ARG 8 HA 0.02 0.03 0.48 -0.75 4.34 4.11 2klyA1 ARG 8 HB2 0.05 0.09 0.15 -0.04 1.90 2.15 2klyA1 ARG 8 HB3 0.16 0.16 0.17 -0.04 1.80 2.25 2klyA1 ARG 8 HG2 0.03 0.00 -0.01 -0.04 1.67 1.65 2klyA1 ARG 8 HG3 0.22 -0.05 -0.22 -0.04 1.67 1.58 2klyA1 ARG 8 HD2 0.02 -0.07 0.15 -0.04 3.22 3.28 2klyA1 ARG 8 HD3 -0.02 0.06 0.03 -0.04 3.22 3.24 2klyA1 LEU 9 H -0.04 0.56 -0.16 -0.55 8.37 8.18 2klyA1 LEU 9 HA -0.13 -0.01 0.47 -0.75 4.35 3.93 2klyA1 LEU 9 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 2klyA1 LEU 9 HB3 0.19 -0.01 0.08 -0.04 1.64 1.86 2klyA1 LEU 9 HG -0.36 0.18 0.02 -0.04 1.64 1.45 2klyA1 LEU 9 HD13 -0.67 0.03 -0.10 -0.04 0.93 0.15 2klyA1 LEU 9 HD23 -1.57 -0.02 -0.05 -0.04 0.89 -0.79 2klyA1 MET 10 H -0.03 0.39 -0.31 -0.55 8.47 7.97 2klyA1 MET 10 HA 0.10 0.06 0.64 -0.75 4.52 4.56 2klyA1 MET 10 HB2 -0.08 0.10 0.20 -0.04 2.15 2.34 2klyA1 MET 10 HB3 -0.05 -0.04 0.02 -0.04 2.03 1.92 2klyA1 MET 10 HG2 -0.47 0.14 -0.02 -0.04 2.63 2.25 2klyA1 MET 10 HG3 -0.27 -0.05 -0.02 -0.04 2.56 2.18 2klyA1 MET 10 HE3 -0.85 -0.00 0.00 -0.04 2.10 1.21 2klyA1 ALA 11 H 0.04 0.59 -0.07 -0.55 8.40 8.42 2klyA1 ALA 11 HA 0.07 0.01 0.54 -0.75 4.34 4.21 2klyA1 ALA 11 HB3 0.03 0.05 0.15 -0.04 1.41 1.60 2klyA1 GLU 12 H 0.09 0.58 -0.07 -0.55 8.60 8.65 2klyA1 GLU 12 HA 0.08 -0.03 0.42 -0.75 4.29 4.01 2klyA1 GLU 12 HB2 0.01 0.15 0.18 -0.04 2.09 2.38 2klyA1 GLU 12 HB3 -0.09 -0.06 0.03 -0.04 1.99 1.83 2klyA1 GLU 12 HG2 0.01 0.40 0.13 -0.04 2.34 2.84 2klyA1 GLU 12 HG3 -0.14 -0.02 -0.01 -0.04 2.34 2.13 2klyA1 TYR 13 H 0.50 0.47 -0.35 -0.55 8.29 8.36 2klyA1 TYR 13 HA 0.45 0.03 0.35 -0.75 4.56 4.64 2klyA1 TYR 13 HB2 0.58 0.18 0.26 -0.04 3.06 4.04 2klyA1 TYR 13 HB3 0.21 0.07 0.27 -0.04 2.98 3.49 2klyA1 TYR 13 HD2 -0.13 0.00 0.03 -0.04 7.15 7.00 2klyA1 TYR 13 HE2 -0.15 -0.01 0.03 -0.04 6.85 6.67 2klyA1 LYS 14 H 0.28 0.69 0.03 -0.55 8.42 8.87 2klyA1 LYS 14 HA -0.01 -0.00 0.39 -0.75 4.32 3.94 2klyA1 LYS 14 HB2 0.08 0.08 0.19 -0.04 1.87 2.18 2klyA1 LYS 14 HB3 0.04 -0.05 0.04 -0.04 1.79 1.79 2klyA1 LYS 14 HG2 0.12 -0.06 0.08 -0.04 1.46 1.56 2klyA1 LYS 14 HG3 0.17 0.29 0.16 -0.04 1.46 2.04 2klyA1 LYS 14 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.64 2klyA1 LYS 14 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 2klyA1 LYS 14 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2klyA1 LYS 14 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2klyA1 GLN 15 H 0.07 0.54 -0.17 -0.55 8.47 8.36 2klyA1 GLN 15 HA 0.01 -0.01 0.41 -0.75 4.36 4.02 2klyA1 GLN 15 HB2 0.05 0.09 0.13 -0.04 2.15 2.37 2klyA1 GLN 15 HB3 0.02 0.00 0.02 -0.04 2.02 2.03 2klyA1 GLN 15 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 2klyA1 GLN 15 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 2klyA1 GLN 15 HE21 0.03 -0.10 0.03 -0.04 6.97 6.88 2klyA1 GLN 15 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 2klyA1 LEU 16 H 0.07 0.50 -0.15 -0.55 8.37 8.24 2klyA1 LEU 16 HA 0.04 0.09 0.45 -0.75 4.35 4.17 2klyA1 LEU 16 HB2 0.12 0.18 0.21 -0.04 1.64 2.11 2klyA1 LEU 16 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 2klyA1 LEU 16 HG 0.13 0.08 0.08 -0.04 1.64 1.89 2klyA1 LEU 16 HD13 0.36 -0.05 -0.13 -0.04 0.93 1.07 2klyA1 LEU 16 HD23 0.08 -0.02 0.00 -0.04 0.89 0.91 2klyA1 THR 17 H -0.10 0.49 -0.22 -0.55 8.28 7.90 2klyA1 THR 17 HA -0.12 0.04 0.50 -0.75 4.39 4.06 2klyA1 THR 17 HB -0.15 0.06 0.15 -0.04 4.32 4.34 2klyA1 THR 17 HG23 -0.13 -0.03 -0.03 -0.04 1.22 0.99 2klyA1 LEU 18 H -0.04 0.67 0.07 -0.55 8.37 8.52 2klyA1 LEU 18 HA -0.02 -0.01 0.43 -0.75 4.35 3.99 2klyA1 LEU 18 HB2 -0.01 0.00 0.17 -0.04 1.64 1.77 2klyA1 LEU 18 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 2klyA1 LEU 18 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 2klyA1 LEU 18 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 2klyA1 LEU 18 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2klyA1 ASN 19 H -0.01 0.65 -0.16 -0.55 8.53 8.47 2klyA1 ASN 19 HA -0.00 0.15 0.85 -0.75 4.76 5.00 2klyA1 ASN 19 HB2 0.01 0.02 0.20 -0.04 2.88 3.07 2klyA1 ASN 19 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 2klyA1 ASN 19 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2klyA1 ASN 19 HD22 0.01 -0.03 0.02 -0.04 7.74 7.69 2klyA1 PRO 20 HA 0.01 0.16 0.52 -0.51 4.44 4.62 2klyA1 PRO 20 HB2 0.00 -0.09 0.10 -0.04 2.28 2.25 2klyA1 PRO 20 HB3 0.00 0.04 0.14 -0.04 2.02 2.17 2klyA1 PRO 20 HG2 -0.01 -0.10 0.07 -0.04 2.03 1.95 2klyA1 PRO 20 HG3 -0.02 0.23 0.01 -0.04 2.03 2.20 2klyA1 PRO 20 HD2 -0.00 -0.04 0.12 -0.04 3.68 3.72 2klyA1 PRO 20 HD3 -0.01 0.34 -0.47 -0.04 3.65 3.47 2klyA1 PRO 21 HA 0.01 -0.00 0.54 -0.51 4.44 4.48 2klyA1 PRO 21 HB2 0.03 0.09 -0.01 -0.04 2.28 2.35 2klyA1 PRO 21 HB3 0.02 -0.03 0.13 -0.04 2.02 2.10 2klyA1 PRO 21 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2klyA1 PRO 21 HG3 0.04 -0.09 0.10 -0.04 2.03 2.03 2klyA1 PRO 21 HD2 0.04 0.11 0.33 -0.04 3.68 4.11 2klyA1 PRO 21 HD3 0.03 0.35 0.36 -0.04 3.65 4.34 2klyA1 GLU 22 H 0.01 0.06 0.19 -0.55 8.60 8.31 2klyA1 GLU 22 HA 0.01 0.12 0.49 -0.75 4.29 4.16 2klyA1 GLU 22 HB2 0.00 -0.01 0.07 -0.04 2.09 2.12 2klyA1 GLU 22 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 2klyA1 GLU 22 HG2 0.01 -0.04 0.14 -0.04 2.34 2.40 2klyA1 GLU 22 HG3 0.01 0.04 -0.10 -0.04 2.34 2.24 2klyA1 GLY 23 H 0.01 0.13 0.12 -0.55 8.43 8.15 2klyA1 GLY 23 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 2klyA1 GLY 23 HA3 0.03 0.13 0.44 -0.51 4.01 4.10 2klyA1 ILE 24 H 0.03 0.33 -0.64 -0.55 8.25 7.43 2klyA1 ILE 24 HA 0.07 0.22 1.01 -0.75 4.18 4.72 2klyA1 ILE 24 HB 0.05 0.05 -0.07 -0.04 1.89 1.87 2klyA1 ILE 24 HG12 0.05 -0.13 -0.18 -0.04 1.49 1.19 2klyA1 ILE 24 HG13 0.07 0.03 -0.14 -0.04 1.21 1.13 2klyA1 ILE 24 HG23 0.08 -0.03 -0.27 -0.04 0.93 0.67 2klyA1 ILE 24 HD13 0.04 0.00 -0.40 -0.04 0.88 0.48 2klyA1 VAL 25 H 0.07 0.48 0.24 -0.55 8.24 8.48 2klyA1 VAL 25 HA 0.05 0.21 0.87 -0.75 4.13 4.51 2klyA1 VAL 25 HB 0.05 -0.02 0.20 -0.04 2.12 2.31 2klyA1 VAL 25 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 2klyA1 VAL 25 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 2klyA1 ALA 26 H 0.09 0.31 0.12 -0.55 8.40 8.37 2klyA1 ALA 26 HA 0.13 0.37 1.12 -0.75 4.34 5.21 2klyA1 ALA 26 HB3 0.30 -0.03 -0.16 -0.04 1.41 1.48 2klyA1 GLY 27 H 0.05 0.60 0.38 -0.55 8.43 8.91 2klyA1 GLY 27 HA2 -0.46 0.12 0.48 -0.51 4.01 3.64 2klyA1 GLY 27 HA3 -0.20 0.04 0.39 -0.51 4.01 3.73 2klyA1 PRO 28 HA -1.02 0.13 0.58 -0.51 4.44 3.62 2klyA1 PRO 28 HB2 -1.12 0.13 -0.26 -0.04 2.28 0.99 2klyA1 PRO 28 HB3 -2.13 0.04 0.04 -0.04 2.02 -0.08 2klyA1 PRO 28 HG2 -0.95 -0.06 -0.04 -0.04 2.03 0.94 2klyA1 PRO 28 HG3 -2.21 0.04 0.01 -0.04 2.03 -0.17 2klyA1 PRO 28 HD2 -0.54 0.10 0.21 -0.04 3.68 3.41 2klyA1 PRO 28 HD3 -1.78 0.15 0.16 -0.04 3.65 2.14 2klyA1 MET 29 H -0.19 0.80 0.36 -0.55 8.47 8.89 2klyA1 MET 29 HA -0.13 0.04 0.74 -0.75 4.52 4.42 2klyA1 MET 29 HB2 -0.01 0.06 0.21 -0.04 2.15 2.36 2klyA1 MET 29 HB3 -0.03 -0.05 0.07 -0.04 2.03 1.98 2klyA1 MET 29 HG2 -0.00 -0.03 -0.21 -0.04 2.63 2.34 2klyA1 MET 29 HG3 0.01 -0.02 -0.10 -0.04 2.56 2.41 2klyA1 MET 29 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 2klyA1 ASN 30 H -0.15 0.27 0.07 -0.55 8.53 8.17 2klyA1 ASN 30 HA -0.09 -0.02 0.40 -0.75 4.76 4.30 2klyA1 ASN 30 HB2 -0.03 0.03 -0.03 -0.04 2.88 2.81 2klyA1 ASN 30 HB3 -0.03 0.30 0.44 -0.04 2.79 3.46 2klyA1 ASN 30 HD21 0.01 0.09 0.05 -0.04 7.03 7.14 2klyA1 ASN 30 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 2klyA1 GLU 31 H -0.08 0.16 0.07 -0.55 8.60 8.21 2klyA1 GLU 31 HA -0.13 0.12 0.06 -0.75 4.29 3.59 2klyA1 GLU 31 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 2klyA1 GLU 31 HB3 0.11 0.04 0.10 -0.04 1.99 2.20 2klyA1 GLU 31 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 2klyA1 GLU 31 HG3 -0.18 0.04 0.01 -0.04 2.34 2.17 2klyA1 GLU 32 H 0.02 -0.04 -0.92 -0.55 8.60 7.11 2klyA1 GLU 32 HA 0.06 0.13 0.68 -0.75 4.29 4.41 2klyA1 GLU 32 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 2klyA1 GLU 32 HB3 0.05 0.01 0.01 -0.04 1.99 2.02 2klyA1 GLU 32 HG2 0.02 0.04 -0.04 -0.04 2.34 2.31 2klyA1 GLU 32 HG3 0.01 -0.09 -0.06 -0.04 2.34 2.17 2klyA1 ASN 33 H 0.06 0.24 -0.04 -0.55 8.53 8.24 2klyA1 ASN 33 HA 0.23 0.09 0.88 -0.75 4.76 5.20 2klyA1 ASN 33 HB2 0.12 -0.03 0.07 -0.04 2.88 2.99 2klyA1 ASN 33 HB3 0.08 0.21 0.28 -0.04 2.79 3.32 2klyA1 ASN 33 HD21 0.22 0.03 -0.01 -0.04 7.03 7.23 2klyA1 ASN 33 HD22 0.22 0.01 0.03 -0.04 7.74 7.95 2klyA1 PHE 34 H 0.18 0.27 -0.05 -0.55 8.34 8.19 2klyA1 PHE 34 HA -0.04 0.18 0.40 -0.75 4.62 4.41 2klyA1 PHE 34 HB2 -0.25 -0.00 0.04 -0.04 3.15 2.90 2klyA1 PHE 34 HB3 -0.17 -0.03 0.04 -0.04 3.06 2.86 2klyA1 PHE 34 HD2 0.05 0.02 -0.20 -0.04 7.28 7.11 2klyA1 PHE 34 HE2 -0.26 0.02 0.00 -0.04 7.38 7.11 2klyA1 PHE 34 HZ -1.15 -0.01 0.01 -0.04 7.32 6.12 2klyA1 PHE 35 H 0.28 0.06 -0.71 -0.55 8.34 7.42 2klyA1 PHE 35 HA 0.25 0.12 0.48 -0.75 4.62 4.72 2klyA1 PHE 35 HB2 0.12 -0.01 0.04 -0.04 3.15 3.25 2klyA1 PHE 35 HB3 0.13 0.24 0.23 -0.04 3.06 3.61 2klyA1 PHE 35 HD2 0.10 0.06 -0.09 -0.04 7.28 7.32 2klyA1 PHE 35 HE2 0.07 0.02 -0.02 -0.04 7.38 7.41 2klyA1 PHE 35 HZ 0.05 -0.22 0.04 -0.04 7.32 7.15 2klyA1 GLU 36 H 0.35 0.24 -0.51 -0.55 8.60 8.13 2klyA1 GLU 36 HA 0.29 0.37 0.63 -0.75 4.29 4.82 2klyA1 GLU 36 HB2 0.10 0.02 0.09 -0.04 2.09 2.26 2klyA1 GLU 36 HB3 0.14 0.03 0.04 -0.04 1.99 2.16 2klyA1 GLU 36 HG2 0.12 0.02 0.07 -0.04 2.34 2.51 2klyA1 GLU 36 HG3 0.07 -0.08 0.03 -0.04 2.34 2.32 2klyA1 TRP 37 H 0.32 0.65 0.37 -0.55 7.97 8.76 2klyA1 TRP 37 HA -0.03 0.08 1.01 -0.75 4.62 4.93 2klyA1 TRP 37 HB2 0.18 -0.04 -0.02 -0.04 3.23 3.31 2klyA1 TRP 37 HB3 0.06 0.07 -0.15 -0.04 3.23 3.17 2klyA1 TRP 37 HD1 0.11 -0.20 -0.84 -0.04 7.22 6.25 2klyA1 TRP 37 HE1 -0.25 0.17 0.04 -0.04 10.20 10.12 2klyA1 TRP 37 HE3 0.08 0.00 -0.30 -0.04 7.59 7.33 2klyA1 TRP 37 HZ2 0.21 0.08 0.02 -0.04 7.44 7.71 2klyA1 TRP 37 HZ3 0.11 0.08 -0.18 -0.04 7.13 7.09 2klyA1 TRP 37 HH2 0.27 -0.03 -0.09 -0.04 7.19 7.31 2klyA1 GLU 38 H 0.09 0.79 0.39 -0.55 8.60 9.33 2klyA1 GLU 38 HA 0.08 0.26 1.25 -0.75 4.29 5.12 2klyA1 GLU 38 HB2 0.03 -0.06 0.02 -0.04 2.09 2.03 2klyA1 GLU 38 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 2klyA1 GLU 38 HG2 0.05 0.05 -0.07 -0.04 2.34 2.32 2klyA1 GLU 38 HG3 0.04 0.05 0.10 -0.04 2.34 2.48 2klyA1 ALA 39 H 0.07 0.75 0.46 -0.55 8.40 9.14 2klyA1 ALA 39 HA 0.10 0.39 1.27 -0.75 4.34 5.35 2klyA1 ALA 39 HB3 0.10 -0.03 -0.15 -0.04 1.41 1.29 2klyA1 LEU 40 H 0.09 0.78 0.39 -0.55 8.37 9.08 2klyA1 LEU 40 HA 0.11 0.15 0.77 -0.75 4.35 4.63 2klyA1 LEU 40 HB2 0.05 0.00 0.17 -0.04 1.64 1.82 2klyA1 LEU 40 HB3 0.04 0.01 -0.10 -0.04 1.64 1.55 2klyA1 LEU 40 HG 0.04 0.06 -0.11 -0.04 1.64 1.58 2klyA1 LEU 40 HD13 0.05 0.03 -0.22 -0.04 0.93 0.75 2klyA1 LEU 40 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.80 2klyA1 ILE 41 H 0.21 0.66 0.04 -0.55 8.25 8.61 2klyA1 ILE 41 HA 0.14 0.21 0.89 -0.75 4.18 4.66 2klyA1 ILE 41 HB 0.43 -0.00 0.21 -0.04 1.89 2.48 2klyA1 ILE 41 HG12 0.30 0.04 -0.15 -0.04 1.49 1.64 2klyA1 ILE 41 HG13 0.49 -0.06 -0.11 -0.04 1.21 1.50 2klyA1 ILE 41 HG23 0.17 0.00 -0.22 -0.04 0.93 0.84 2klyA1 ILE 41 HD13 0.12 0.00 -0.16 -0.04 0.88 0.81 2klyA1 MET 42 H 0.08 0.72 0.25 -0.55 8.47 8.97 2klyA1 MET 42 HA -0.00 0.15 0.74 -0.75 4.52 4.65 2klyA1 MET 42 HB2 0.03 -0.15 0.23 -0.04 2.15 2.22 2klyA1 MET 42 HB3 -0.00 0.03 0.03 -0.04 2.03 2.05 2klyA1 MET 42 HG2 0.04 0.14 -0.15 -0.04 2.63 2.62 2klyA1 MET 42 HG3 0.01 -0.11 -0.09 -0.04 2.56 2.33 2klyA1 MET 42 HE3 0.01 -0.01 -0.10 -0.04 2.10 1.95 2klyA1 GLY 43 H 0.02 0.76 0.38 -0.55 8.43 9.04 2klyA1 GLY 43 HA2 0.25 -0.09 0.19 -0.51 4.01 3.85 2klyA1 GLY 43 HA3 0.27 0.46 0.26 -0.51 4.01 4.49 2klyA1 PRO 44 HA 0.03 -0.00 0.39 -0.51 4.44 4.34 2klyA1 PRO 44 HB2 0.07 -0.07 -0.08 -0.04 2.28 2.15 2klyA1 PRO 44 HB3 0.03 0.03 0.02 -0.04 2.02 2.07 2klyA1 PRO 44 HG2 0.00 -0.04 -0.17 -0.04 2.03 1.78 2klyA1 PRO 44 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2klyA1 PRO 44 HD2 0.13 0.01 -0.00 -0.04 3.68 3.77 2klyA1 PRO 44 HD3 0.06 0.20 0.08 -0.04 3.65 3.95 2klyA1 GLU 45 H -0.01 0.10 0.16 -0.55 8.60 8.31 2klyA1 GLU 45 HA -0.06 0.01 0.59 -0.75 4.29 4.07 2klyA1 GLU 45 HB2 -0.03 0.00 0.07 -0.04 2.09 2.10 2klyA1 GLU 45 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.94 2klyA1 GLU 45 HG2 -0.05 0.06 0.08 -0.04 2.34 2.39 2klyA1 GLU 45 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 2klyA1 ASP 46 H -0.03 0.11 0.21 -0.55 8.40 8.14 2klyA1 ASP 46 HA 0.00 -0.01 0.33 -0.75 4.63 4.20 2klyA1 ASP 46 HB2 -0.00 -0.07 -0.12 -0.04 2.71 2.47 2klyA1 ASP 46 HB3 0.01 0.29 0.09 -0.04 2.70 3.05 2klyA1 THR 47 H 0.03 0.09 -0.14 -0.55 8.28 7.72 2klyA1 THR 47 HA 0.05 0.25 0.92 -0.75 4.39 4.86 2klyA1 THR 47 HB 0.17 0.07 0.20 -0.04 4.32 4.72 2klyA1 THR 47 HG23 0.07 0.07 -0.33 -0.04 1.22 0.98 2klyA1 CYS 48 H 0.11 0.30 0.17 -0.55 8.50 8.54 2klyA1 CYS 48 HA -0.03 0.10 0.50 -0.75 4.58 4.40 2klyA1 CYS 48 HB2 -0.01 0.07 0.13 -0.04 2.97 3.12 2klyA1 CYS 48 HB3 -0.13 0.06 0.23 -0.04 2.97 3.09 2klyA1 PHE 49 H 0.23 0.05 -0.57 -0.55 8.34 7.50 2klyA1 PHE 49 HA 0.22 0.23 0.83 -0.75 4.62 5.15 2klyA1 PHE 49 HB2 0.07 0.06 -0.04 -0.04 3.15 3.20 2klyA1 PHE 49 HB3 0.27 0.02 0.09 -0.04 3.06 3.40 2klyA1 PHE 49 HD2 -0.12 0.07 0.01 -0.04 7.28 7.19 2klyA1 PHE 49 HE2 -0.08 -0.04 0.00 -0.04 7.38 7.23 2klyA1 PHE 49 HZ -0.05 0.07 0.03 -0.04 7.32 7.33 2klyA1 GLU 50 H 0.14 0.15 -0.23 -0.55 8.60 8.12 2klyA1 GLU 50 HA 0.04 0.31 -0.31 -0.75 4.29 3.57 2klyA1 GLU 50 HB2 -0.27 -0.04 0.06 -0.04 2.09 1.80 2klyA1 GLU 50 HB3 -0.03 -0.13 0.21 -0.04 1.99 2.00 2klyA1 GLU 50 HG2 0.10 0.30 0.13 -0.04 2.34 2.83 2klyA1 GLU 50 HG3 0.26 -0.12 0.07 -0.04 2.34 2.50 2klyA1 PHE 51 H -0.12 0.03 0.03 -0.55 8.34 7.72 2klyA1 PHE 51 HA -0.02 0.02 0.38 -0.75 4.62 4.24 2klyA1 PHE 51 HB2 -0.02 -0.02 -0.06 -0.04 3.15 3.00 2klyA1 PHE 51 HB3 -0.04 0.03 -0.01 -0.04 3.06 3.00 2klyA1 PHE 51 HD2 -0.01 0.02 0.03 -0.04 7.28 7.28 2klyA1 PHE 51 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.33 2klyA1 PHE 51 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 2klyA1 GLY 52 H 0.09 0.21 -0.94 -0.55 8.43 7.25 2klyA1 GLY 52 HA2 -0.27 0.04 0.41 -0.51 4.01 3.69 2klyA1 GLY 52 HA3 -0.52 0.01 0.31 -0.51 4.01 3.30 2klyA1 VAL 53 H -0.48 0.18 0.10 -0.55 8.24 7.49 2klyA1 VAL 53 HA -0.25 0.21 0.83 -0.75 4.13 4.17 2klyA1 VAL 53 HB -0.11 0.05 0.16 -0.04 2.12 2.18 2klyA1 VAL 53 HG13 -0.03 -0.03 -0.16 -0.04 0.97 0.72 2klyA1 VAL 53 HG23 -0.07 0.03 -0.11 -0.04 0.95 0.76 2klyA1 PHE 54 H -0.08 0.69 0.08 -0.55 8.34 8.48 2klyA1 PHE 54 HA 0.06 0.22 0.65 -0.75 4.62 4.79 2klyA1 PHE 54 HB2 0.01 -0.07 0.17 -0.04 3.15 3.22 2klyA1 PHE 54 HB3 -0.13 0.05 0.02 -0.04 3.06 2.96 2klyA1 PHE 54 HD2 -0.02 0.13 -0.04 -0.04 7.28 7.31 2klyA1 PHE 54 HE2 0.10 0.03 -0.12 -0.04 7.38 7.35 2klyA1 PHE 54 HZ 0.31 -0.02 0.06 -0.04 7.32 7.62 2klyA1 PRO 55 HA 0.15 0.32 0.86 -0.51 4.44 5.26 2klyA1 PRO 55 HB2 0.10 -0.04 0.07 -0.04 2.28 2.36 2klyA1 PRO 55 HB3 0.08 0.05 0.14 -0.04 2.02 2.24 2klyA1 PRO 55 HG2 0.12 -0.19 0.21 -0.04 2.03 2.12 2klyA1 PRO 55 HG3 0.07 0.13 0.17 -0.04 2.03 2.36 2klyA1 PRO 55 HD2 0.18 0.03 0.38 -0.04 3.68 4.24 2klyA1 PRO 55 HD3 0.07 0.58 0.46 -0.04 3.65 4.72 2klyA1 ALA 56 H 0.11 0.78 0.53 -0.55 8.40 9.27 2klyA1 ALA 56 HA 0.04 0.02 1.03 -0.75 4.34 4.66 2klyA1 ALA 56 HB3 -0.25 0.02 -0.13 -0.04 1.41 1.00 2klyA1 ILE 57 H -0.09 0.78 0.41 -0.55 8.25 8.81 2klyA1 ILE 57 HA 0.01 0.28 1.21 -0.75 4.18 4.93 2klyA1 ILE 57 HB -0.02 -0.04 0.11 -0.04 1.89 1.89 2klyA1 ILE 57 HG12 0.02 0.06 -0.02 -0.04 1.49 1.51 2klyA1 ILE 57 HG13 0.02 -0.08 -0.28 -0.04 1.21 0.82 2klyA1 ILE 57 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2klyA1 ILE 57 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 2klyA1 LEU 58 H 0.01 0.78 0.34 -0.55 8.37 8.95 2klyA1 LEU 58 HA -0.26 0.26 1.16 -0.75 4.35 4.76 2klyA1 LEU 58 HB2 -0.11 -0.08 0.09 -0.04 1.64 1.50 2klyA1 LEU 58 HB3 -0.77 0.04 -0.05 -0.04 1.64 0.82 2klyA1 LEU 58 HG -0.23 0.05 -0.08 -0.04 1.64 1.34 2klyA1 LEU 58 HD13 -0.05 -0.04 -0.37 -0.04 0.93 0.44 2klyA1 LEU 58 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.61 2klyA1 SER 59 H -0.30 0.65 0.22 -0.55 8.46 8.47 2klyA1 SER 59 HA -0.08 0.22 1.02 -0.75 4.49 4.89 2klyA1 SER 59 HB2 -0.07 -0.02 -0.02 -0.04 3.95 3.80 2klyA1 SER 59 HB3 -0.13 -0.08 0.14 -0.04 3.93 3.82 2klyA1 PHE 60 H 0.15 0.78 0.26 -0.55 8.34 8.98 2klyA1 PHE 60 HA -0.12 0.12 0.85 -0.75 4.62 4.72 2klyA1 PHE 60 HB2 0.05 -0.07 0.15 -0.04 3.15 3.24 2klyA1 PHE 60 HB3 -0.20 0.01 0.02 -0.04 3.06 2.86 2klyA1 PHE 60 HD2 -0.61 0.01 -0.15 -0.04 7.28 6.49 2klyA1 PHE 60 HE2 -0.70 -0.02 -0.11 -0.04 7.38 6.51 2klyA1 PHE 60 HZ -0.70 -0.04 -0.10 -0.04 7.32 6.43 2klyA1 PRO 61 HA 0.04 0.12 0.48 -0.51 4.44 4.57 2klyA1 PRO 61 HB2 0.05 -0.04 -0.02 -0.04 2.28 2.23 2klyA1 PRO 61 HB3 0.01 0.13 0.05 -0.04 2.02 2.16 2klyA1 PRO 61 HG2 0.23 -0.26 -0.04 -0.04 2.03 1.92 2klyA1 PRO 61 HG3 0.06 0.31 -0.20 -0.04 2.03 2.17 2klyA1 PRO 61 HD2 0.28 0.06 0.21 -0.04 3.68 4.19 2klyA1 PRO 61 HD3 0.03 0.22 0.28 -0.04 3.65 4.14 2klyA1 LEU 62 H -0.02 0.18 0.13 -0.55 8.37 8.12 2klyA1 LEU 62 HA 0.03 0.20 0.69 -0.75 4.35 4.52 2klyA1 LEU 62 HB2 -0.05 -0.01 0.15 -0.04 1.64 1.70 2klyA1 LEU 62 HB3 -0.05 -0.06 0.21 -0.04 1.64 1.71 2klyA1 LEU 62 HG -0.22 0.00 0.07 -0.04 1.64 1.45 2klyA1 LEU 62 HD13 -0.12 -0.00 0.02 -0.04 0.93 0.78 2klyA1 LEU 62 HD23 -0.53 -0.01 -0.07 -0.04 0.89 0.24 2klyA1 ASP 63 H 0.15 0.08 -1.13 -0.55 8.40 6.94 2klyA1 ASP 63 HA 0.08 0.19 0.76 -0.75 4.63 4.90 2klyA1 ASP 63 HB2 0.06 0.04 -0.10 -0.04 2.71 2.66 2klyA1 ASP 63 HB3 0.05 -0.01 0.07 -0.04 2.70 2.78 2klyA1 TYR 64 H 0.31 0.27 0.05 -0.55 8.29 8.37 2klyA1 TYR 64 HA 0.17 0.12 0.52 -0.75 4.56 4.62 2klyA1 TYR 64 HB2 0.22 0.14 0.18 -0.04 3.06 3.55 2klyA1 TYR 64 HB3 0.14 -0.12 0.02 -0.04 2.98 2.98 2klyA1 TYR 64 HD2 0.10 0.05 -0.00 -0.04 7.15 7.26 2klyA1 TYR 64 HE2 0.13 -0.01 -0.03 -0.04 6.85 6.91 2klyA1 PRO 65 HA -0.98 0.10 0.30 -0.51 4.44 3.36 2klyA1 PRO 65 HB2 -0.28 0.08 0.04 -0.04 2.28 2.08 2klyA1 PRO 65 HB3 -0.35 -0.01 0.04 -0.04 2.02 1.67 2klyA1 PRO 65 HG2 -0.07 0.05 -0.12 -0.04 2.03 1.86 2klyA1 PRO 65 HG3 -0.05 0.03 -0.00 -0.04 2.03 1.97 2klyA1 PRO 65 HD2 0.02 0.07 0.04 -0.04 3.68 3.77 2klyA1 PRO 65 HD3 0.05 0.08 0.05 -0.04 3.65 3.79 2klyA1 LEU 66 H 0.06 0.24 -0.06 -0.55 8.37 8.06 2klyA1 LEU 66 HA 0.10 0.03 0.45 -0.75 4.35 4.18 2klyA1 LEU 66 HB2 0.08 0.26 0.18 -0.04 1.64 2.11 2klyA1 LEU 66 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 2klyA1 LEU 66 HG 0.05 -0.03 -0.10 -0.04 1.64 1.51 2klyA1 LEU 66 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 2klyA1 LEU 66 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2klyA1 SER 67 H 0.13 0.19 -0.20 -0.55 8.46 8.03 2klyA1 SER 67 HA -0.06 0.23 0.73 -0.75 4.49 4.64 2klyA1 SER 67 HB2 0.02 -0.16 -0.16 -0.04 3.95 3.60 2klyA1 SER 67 HB3 -0.11 0.10 -0.04 -0.04 3.93 3.83 2klyA1 PRO 68 HA -2.10 0.06 0.39 -0.51 4.44 2.28 2klyA1 PRO 68 HB2 -0.72 0.24 -0.00 -0.04 2.28 1.76 2klyA1 PRO 68 HB3 -1.79 -0.01 -0.04 -0.04 2.02 0.14 2klyA1 PRO 68 HG2 -0.47 -0.01 0.07 -0.04 2.03 1.59 2klyA1 PRO 68 HG3 -0.58 -0.03 -0.06 -0.04 2.03 1.33 2klyA1 PRO 68 HD2 -0.39 0.01 0.18 -0.04 3.68 3.43 2klyA1 PRO 68 HD3 -1.09 0.19 0.15 -0.04 3.65 2.86 2klyA1 PRO 69 HA -0.11 0.05 0.58 -0.51 4.44 4.45 2klyA1 PRO 69 HB2 -0.54 0.10 -0.00 -0.04 2.28 1.80 2klyA1 PRO 69 HB3 -0.11 -0.05 0.11 -0.04 2.02 1.92 2klyA1 PRO 69 HG2 -0.08 0.01 -0.07 -0.04 2.03 1.85 2klyA1 PRO 69 HG3 0.31 -0.02 0.01 -0.04 2.03 2.28 2klyA1 PRO 69 HD2 -0.44 0.09 0.18 -0.04 3.68 3.47 2klyA1 PRO 69 HD3 0.25 0.16 0.19 -0.04 3.65 4.21 2klyA1 LYS 70 H -0.28 0.78 0.41 -0.55 8.42 8.78 2klyA1 LYS 70 HA -0.17 0.22 0.93 -0.75 4.32 4.54 2klyA1 LYS 70 HB2 -0.15 -0.01 0.20 -0.04 1.87 1.88 2klyA1 LYS 70 HB3 -0.11 -0.04 0.09 -0.04 1.79 1.68 2klyA1 LYS 70 HG2 -0.11 0.02 -0.00 -0.04 1.46 1.33 2klyA1 LYS 70 HG3 -0.13 0.03 -0.11 -0.04 1.46 1.20 2klyA1 LYS 70 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 2klyA1 LYS 70 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 2klyA1 LYS 70 HE2 -0.07 0.01 -0.12 -0.04 2.99 2.77 2klyA1 LYS 70 HE3 -0.09 -0.02 -0.07 -0.04 2.99 2.77 2klyA1 MET 71 H -0.13 0.25 0.23 -0.55 8.47 8.28 2klyA1 MET 71 HA -0.20 0.28 0.99 -0.75 4.52 4.83 2klyA1 MET 71 HB2 -0.21 0.05 -0.29 -0.04 2.15 1.66 2klyA1 MET 71 HB3 -0.18 -0.01 0.02 -0.04 2.03 1.82 2klyA1 MET 71 HG2 -0.41 -0.02 -0.27 -0.04 2.63 1.89 2klyA1 MET 71 HG3 -0.26 0.03 -0.12 -0.04 2.56 2.16 2klyA1 MET 71 HE3 -0.34 0.00 -0.19 -0.04 2.10 1.53 2klyA1 ARG 72 H -0.18 0.67 0.35 -0.55 8.46 8.75 2klyA1 ARG 72 HA -0.10 0.07 0.78 -0.75 4.34 4.33 2klyA1 ARG 72 HB2 0.01 0.13 -0.09 -0.04 1.90 1.91 2klyA1 ARG 72 HB3 -0.03 -0.03 -0.08 -0.04 1.80 1.62 2klyA1 ARG 72 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 2klyA1 ARG 72 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.48 2klyA1 ARG 72 HD2 0.01 0.08 -0.10 -0.04 3.22 3.17 2klyA1 ARG 72 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2klyA1 PHE 73 H 0.10 0.39 0.06 -0.55 8.34 8.34 2klyA1 PHE 73 HA 0.04 0.11 0.96 -0.75 4.62 4.98 2klyA1 PHE 73 HB2 0.03 -0.02 -0.04 -0.04 3.15 3.09 2klyA1 PHE 73 HB3 0.07 0.17 -0.11 -0.04 3.06 3.15 2klyA1 PHE 73 HD2 0.03 0.13 -0.22 -0.04 7.28 7.18 2klyA1 PHE 73 HE2 -0.03 -0.00 -0.14 -0.04 7.38 7.16 2klyA1 PHE 73 HZ -0.10 -0.02 -0.14 -0.04 7.32 7.02 2klyA1 THR 74 H 0.19 0.65 0.33 -0.55 8.28 8.90 2klyA1 THR 74 HA 0.09 0.08 0.35 -0.75 4.39 4.15 2klyA1 THR 74 HB 0.06 0.00 -0.02 -0.04 4.32 4.32 2klyA1 THR 74 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2klyA1 CYS 75 H 0.16 0.22 0.10 -0.55 8.50 8.42 2klyA1 CYS 75 HA 0.09 0.14 0.83 -0.75 4.58 4.88 2klyA1 CYS 75 HB2 0.09 -0.03 0.15 -0.04 2.97 3.14 2klyA1 CYS 75 HB3 0.14 0.05 0.23 -0.04 2.97 3.35 2klyA1 GLU 76 H 0.12 0.26 -0.82 -0.55 8.60 7.62 2klyA1 GLU 76 HA 0.14 0.07 0.15 -0.75 4.29 3.89 2klyA1 GLU 76 HB2 0.10 -0.10 0.18 -0.04 2.09 2.23 2klyA1 GLU 76 HB3 0.09 0.02 -0.00 -0.04 1.99 2.06 2klyA1 GLU 76 HG2 0.08 0.11 -0.79 -0.04 2.34 1.70 2klyA1 GLU 76 HG3 0.09 -0.02 -0.09 -0.04 2.34 2.28 2klyA1 MET 77 H 0.10 0.27 0.20 -0.55 8.47 8.48 2klyA1 MET 77 HA 0.02 0.11 0.28 -0.75 4.52 4.17 2klyA1 MET 77 HB2 -0.37 0.31 0.01 -0.04 2.15 2.05 2klyA1 MET 77 HB3 -0.15 -0.04 -0.21 -0.04 2.03 1.59 2klyA1 MET 77 HG2 -0.16 -0.12 -0.15 -0.04 2.63 2.16 2klyA1 MET 77 HG3 -0.32 0.06 0.05 -0.04 2.56 2.32 2klyA1 MET 77 HE3 -1.54 0.03 -0.06 -0.04 2.10 0.48 2klyA1 PHE 78 H 0.08 0.24 -0.02 -0.55 8.34 8.09 2klyA1 PHE 78 HA 0.04 0.10 0.70 -0.75 4.62 4.70 2klyA1 PHE 78 HB2 -0.02 0.05 -0.23 -0.04 3.15 2.91 2klyA1 PHE 78 HB3 -0.09 0.02 0.07 -0.04 3.06 3.02 2klyA1 PHE 78 HD2 -0.07 0.08 -0.05 -0.04 7.28 7.21 2klyA1 PHE 78 HE2 0.10 0.00 -0.07 -0.04 7.38 7.36 2klyA1 PHE 78 HZ 0.07 -0.05 -0.27 -0.04 7.32 7.03 2klyA1 HIS 79 H -0.15 0.29 -0.03 -0.55 8.41 7.98 2klyA1 HIS 79 HA 0.21 0.18 0.53 -0.75 4.63 4.79 2klyA1 HIS 79 HB2 -0.06 0.13 -0.26 -0.04 3.26 3.03 2klyA1 HIS 79 HB3 -0.13 -0.03 -0.14 -0.04 3.20 2.85 2klyA1 HIS 79 HD2 0.26 0.07 0.04 -0.04 6.97 7.29 2klyA1 HIS 79 HE1 -0.20 0.05 0.12 -0.04 7.75 7.67 2klyA1 PRO 80 HA -0.21 0.10 0.36 -0.51 4.44 4.18 2klyA1 PRO 80 HB2 -0.26 0.01 -0.09 -0.04 2.28 1.90 2klyA1 PRO 80 HB3 -0.19 -0.02 -0.06 -0.04 2.02 1.71 2klyA1 PRO 80 HG2 -0.89 0.11 -0.12 -0.04 2.03 1.10 2klyA1 PRO 80 HG3 -0.61 0.10 -0.13 -0.04 2.03 1.36 2klyA1 PRO 80 HD2 -1.21 0.19 0.13 -0.04 3.68 2.75 2klyA1 PRO 80 HD3 -0.17 0.18 -0.08 -0.04 3.65 3.54 2klyA1 ASN 81 H -0.36 0.20 -0.22 -0.55 8.53 7.59 2klyA1 ASN 81 HA -0.13 0.13 0.76 -0.75 4.76 4.77 2klyA1 ASN 81 HB2 -0.04 0.31 0.28 -0.04 2.88 3.39 2klyA1 ASN 81 HB3 0.13 -0.01 0.10 -0.04 2.79 2.96 2klyA1 ASN 81 HD21 -0.03 -0.43 0.24 -0.04 7.03 6.77 2klyA1 ASN 81 HD22 -0.01 0.07 0.11 -0.04 7.74 7.88 2klyA1 ILE 82 H -0.09 0.30 -0.74 -0.55 8.25 7.18 2klyA1 ILE 82 HA -0.10 -0.16 0.73 -0.75 4.18 3.90 2klyA1 ILE 82 HB 0.01 0.02 -0.07 -0.04 1.89 1.81 2klyA1 ILE 82 HG12 0.06 0.11 -0.34 -0.04 1.49 1.27 2klyA1 ILE 82 HG13 0.16 -0.16 -0.52 -0.04 1.21 0.64 2klyA1 ILE 82 HG23 0.14 0.01 -0.18 -0.04 0.93 0.85 2klyA1 ILE 82 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.61 2klyA1 TYR 83 H -0.07 0.47 0.14 -0.55 8.29 8.28 2klyA1 TYR 83 HA 0.00 0.10 0.34 -0.75 4.56 4.25 2klyA1 TYR 83 HB2 0.03 0.13 0.04 -0.04 3.06 3.22 2klyA1 TYR 83 HB3 0.02 -0.14 0.03 -0.04 2.98 2.85 2klyA1 TYR 83 HD2 0.02 0.03 -0.12 -0.04 7.15 7.04 2klyA1 TYR 83 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 2klyA1 PRO 84 HA 0.05 0.15 0.43 -0.51 4.44 4.56 2klyA1 PRO 84 HB2 0.08 0.07 0.04 -0.04 2.28 2.42 2klyA1 PRO 84 HB3 0.05 -0.05 0.16 -0.04 2.02 2.14 2klyA1 PRO 84 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 2klyA1 PRO 84 HG3 0.07 0.04 0.15 -0.04 2.03 2.24 2klyA1 PRO 84 HD2 0.23 0.09 0.22 -0.04 3.68 4.17 2klyA1 PRO 84 HD3 0.13 0.25 0.15 -0.04 3.65 4.14 2klyA1 ASP 85 H 0.11 0.10 -0.25 -0.55 8.40 7.81 2klyA1 ASP 85 HA 0.06 0.16 0.55 -0.75 4.63 4.64 2klyA1 ASP 85 HB2 0.03 -0.05 0.00 -0.04 2.71 2.65 2klyA1 ASP 85 HB3 0.02 0.05 0.16 -0.04 2.70 2.88 2klyA1 GLY 86 H 0.13 0.34 -0.81 -0.55 8.43 7.54 2klyA1 GLY 86 HA2 0.15 0.02 0.24 -0.51 4.01 3.91 2klyA1 GLY 86 HA3 0.13 0.21 0.58 -0.51 4.01 4.42 2klyA1 ARG 87 H 0.13 0.09 -0.65 -0.55 8.46 7.48 2klyA1 ARG 87 HA 0.07 0.05 0.58 -0.75 4.34 4.28 2klyA1 ARG 87 HB2 0.32 -0.12 -0.02 -0.04 1.90 2.04 2klyA1 ARG 87 HB3 0.17 0.11 0.01 -0.04 1.80 2.04 2klyA1 ARG 87 HG2 0.03 0.03 0.01 -0.04 1.67 1.71 2klyA1 ARG 87 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 2klyA1 ARG 87 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2klyA1 ARG 87 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2klyA1 VAL 88 H -0.00 0.68 0.41 -0.55 8.24 8.79 2klyA1 VAL 88 HA 0.05 0.04 0.52 -0.75 4.13 3.98 2klyA1 VAL 88 HB -0.10 0.03 0.16 -0.04 2.12 2.17 2klyA1 VAL 88 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 2klyA1 VAL 88 HG23 -0.27 0.00 -0.20 -0.04 0.95 0.44 2klyA1 CYS 89 H -0.11 0.20 0.23 -0.55 8.50 8.27 2klyA1 CYS 89 HA 0.03 0.22 0.84 -0.75 4.58 4.91 2klyA1 CYS 89 HB2 -1.48 -0.02 -0.10 -0.04 2.97 1.33 2klyA1 CYS 89 HB3 -0.58 -0.06 -0.04 -0.04 2.97 2.24 2klyA1 ILE 90 H 0.08 0.23 -0.12 -0.55 8.25 7.89 2klyA1 ILE 90 HA -0.00 0.27 0.84 -0.75 4.18 4.53 2klyA1 ILE 90 HB 0.02 -0.10 0.04 -0.04 1.89 1.82 2klyA1 ILE 90 HG12 0.02 0.10 -0.06 -0.04 1.49 1.51 2klyA1 ILE 90 HG13 0.08 -0.37 -0.14 -0.04 1.21 0.74 2klyA1 ILE 90 HG23 0.00 0.02 -0.10 -0.04 0.93 0.82 2klyA1 ILE 90 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 2klyA1 SER 91 H 0.01 0.16 0.16 -0.55 8.46 8.25 2klyA1 SER 91 HA 0.02 0.13 0.18 -0.75 4.49 4.05 2klyA1 SER 91 HB2 0.02 0.20 0.01 -0.04 3.95 4.14 2klyA1 SER 91 HB3 -0.07 -0.03 0.09 -0.04 3.93 3.87 2klyA1 ILE 92 H 0.09 -0.01 -0.27 -0.55 8.25 7.51 2klyA1 ILE 92 HA 0.15 0.23 0.33 -0.75 4.18 4.14 2klyA1 ILE 92 HB 0.06 -0.03 -0.05 -0.04 1.89 1.83 2klyA1 ILE 92 HG12 0.11 -0.00 -0.11 -0.04 1.49 1.44 2klyA1 ILE 92 HG13 0.07 0.05 -0.17 -0.04 1.21 1.12 2klyA1 ILE 92 HG23 0.11 -0.01 -0.22 -0.04 0.93 0.77 2klyA1 ILE 92 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 2klyA1 LEU 93 H 0.14 0.02 -0.33 -0.55 8.37 7.65 2klyA1 LEU 93 HA 0.20 0.14 0.66 -0.75 4.35 4.60 2klyA1 LEU 93 HB2 0.03 -0.09 0.02 -0.04 1.64 1.55 2klyA1 LEU 93 HB3 -0.10 0.11 0.14 -0.04 1.64 1.74 2klyA1 LEU 93 HG 0.09 -0.10 -0.13 -0.04 1.64 1.47 2klyA1 LEU 93 HD13 -0.05 -0.00 -0.11 -0.04 0.93 0.72 2klyA1 LEU 93 HD23 0.12 0.04 -0.04 -0.04 0.89 0.97 2klyA1 HIS 94 H 0.23 0.08 -0.85 -0.55 8.41 7.32 2klyA1 HIS 94 HA -0.02 0.16 0.89 -0.75 4.63 4.90 2klyA1 HIS 94 HB2 0.07 0.06 0.00 -0.04 3.26 3.35 2klyA1 HIS 94 HB3 0.07 0.10 -0.06 -0.04 3.20 3.27 2klyA1 HIS 94 HD2 -0.01 0.47 -0.29 -0.04 6.97 7.09 2klyA1 HIS 94 HE1 0.09 -0.07 -0.04 -0.04 7.75 7.68 2klyA1 ALA 95 H 0.05 0.13 0.17 -0.55 8.40 8.20 2klyA1 ALA 95 HA 0.15 0.19 0.56 -0.75 4.34 4.48 2klyA1 ALA 95 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2klyA1 PRO 96 HA 0.09 0.06 0.48 -0.51 4.44 4.55 2klyA1 PRO 96 HB2 0.07 -0.02 0.18 -0.04 2.28 2.47 2klyA1 PRO 96 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 2klyA1 PRO 96 HG2 0.12 0.06 0.12 -0.04 2.03 2.29 2klyA1 PRO 96 HG3 0.14 0.10 0.08 -0.04 2.03 2.31 2klyA1 PRO 96 HD2 0.17 0.08 0.23 -0.04 3.68 4.10 2klyA1 PRO 96 HD3 0.30 0.18 0.33 -0.04 3.65 4.41 2klyA1 GLY 97 H 0.04 0.21 0.12 -0.55 8.43 8.25 2klyA1 GLY 97 HA2 0.00 -0.01 0.35 -0.51 4.01 3.84 2klyA1 GLY 97 HA3 0.02 0.23 0.81 -0.51 4.01 4.56 2klyA1 ASP 98 H 0.06 0.52 -0.32 -0.55 8.40 8.11 2klyA1 ASP 98 HA 0.04 0.11 0.70 -0.75 4.63 4.73 2klyA1 ASP 98 HB2 0.05 -0.02 0.04 -0.04 2.71 2.74 2klyA1 ASP 98 HB3 0.18 -0.04 0.27 -0.04 2.70 3.07 2klyA1 ASP 99 H -0.05 0.45 -0.53 -0.55 8.40 7.72 2klyA1 ASP 99 HA -0.16 0.17 0.70 -0.75 4.63 4.59 2klyA1 ASP 99 HB2 -0.69 0.06 -0.15 -0.04 2.71 1.89 2klyA1 ASP 99 HB3 -0.05 0.06 -0.18 -0.04 2.70 2.49 2klyA1 PRO 100 HA -0.11 0.16 0.36 -0.51 4.44 4.34 2klyA1 PRO 100 HB2 -0.00 -0.09 0.12 -0.04 2.28 2.27 2klyA1 PRO 100 HB3 -0.01 0.05 0.02 -0.04 2.02 2.03 2klyA1 PRO 100 HG2 0.06 0.02 -0.13 -0.04 2.03 1.94 2klyA1 PRO 100 HG3 0.06 0.06 -0.05 -0.04 2.03 2.05 2klyA1 PRO 100 HD2 -0.01 0.08 0.01 -0.04 3.68 3.72 2klyA1 PRO 100 HD3 -0.01 0.20 -0.23 -0.04 3.65 3.56 2klyA1 MET 101 H -0.02 0.13 0.07 -0.55 8.47 8.11 2klyA1 MET 101 HA 0.02 0.02 0.41 -0.75 4.52 4.21 2klyA1 MET 101 HB2 0.15 0.11 0.03 -0.04 2.15 2.40 2klyA1 MET 101 HB3 0.08 0.02 0.05 -0.04 2.03 2.14 2klyA1 MET 101 HG2 0.05 -0.01 0.01 -0.04 2.63 2.64 2klyA1 MET 101 HG3 0.07 -0.08 -0.22 -0.04 2.56 2.30 2klyA1 MET 101 HE3 0.04 -0.02 0.02 -0.04 2.10 2.11 2klyA1 GLY 102 H -0.03 0.49 0.32 -0.55 8.43 8.67 2klyA1 GLY 102 HA2 -0.01 0.09 0.58 -0.51 4.01 4.15 2klyA1 GLY 102 HA3 0.04 -0.02 0.25 -0.51 4.01 3.78 2klyA1 TYR 103 H 0.20 0.02 0.19 -0.55 8.29 8.16 2klyA1 TYR 103 HA -0.01 0.05 0.29 -0.75 4.56 4.14 2klyA1 TYR 103 HB2 -0.01 -0.05 0.16 -0.04 3.06 3.11 2klyA1 TYR 103 HB3 -0.01 -0.02 0.13 -0.04 2.98 3.04 2klyA1 TYR 103 HD2 -0.02 0.02 0.02 -0.04 7.15 7.12 2klyA1 TYR 103 HE2 -0.06 0.02 -0.08 -0.04 6.85 6.69 2klyA1 GLU 104 H 0.17 0.06 0.20 -0.55 8.60 8.48 2klyA1 GLU 104 HA -0.04 0.28 0.67 -0.75 4.29 4.44 2klyA1 GLU 104 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 2klyA1 GLU 104 HB3 0.02 -0.00 0.10 -0.04 1.99 2.06 2klyA1 GLU 104 HG2 0.01 0.09 -0.03 -0.04 2.34 2.37 2klyA1 GLU 104 HG3 0.04 -0.03 -0.01 -0.04 2.34 2.29 2klyA1 SER 105 H -0.00 0.21 0.13 -0.55 8.46 8.25 2klyA1 SER 105 HA 0.05 0.16 0.39 -0.75 4.49 4.35 2klyA1 SER 105 HB2 0.02 0.02 0.05 -0.04 3.95 3.99 2klyA1 SER 105 HB3 0.03 0.03 0.13 -0.04 3.93 4.08 2klyA1 SER 106 H 0.05 -0.04 -0.85 -0.55 8.46 7.08 2klyA1 SER 106 HA 0.03 0.14 0.54 -0.75 4.49 4.45 2klyA1 SER 106 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.88 2klyA1 SER 106 HB3 0.02 0.02 0.05 -0.04 3.93 3.99 2klyA1 ALA 107 H 0.08 0.14 -0.26 -0.55 8.40 7.81 2klyA1 ALA 107 HA 0.03 0.05 0.52 -0.75 4.34 4.19 2klyA1 ALA 107 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 2klyA1 GLU 108 H 0.03 0.01 0.08 -0.55 8.60 8.18 2klyA1 GLU 108 HA 0.03 0.10 0.42 -0.75 4.29 4.09 2klyA1 GLU 108 HB2 0.03 -0.08 0.06 -0.04 2.09 2.05 2klyA1 GLU 108 HB3 0.03 0.06 -0.04 -0.04 1.99 2.00 2klyA1 GLU 108 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 2klyA1 GLU 108 HG3 0.01 0.05 0.00 -0.04 2.34 2.37 2klyA1 ARG 109 H 0.06 0.16 0.14 -0.55 8.46 8.26 2klyA1 ARG 109 HA 0.16 0.36 0.78 -0.75 4.34 4.88 2klyA1 ARG 109 HB2 0.10 0.04 -0.26 -0.04 1.90 1.75 2klyA1 ARG 109 HB3 0.14 0.05 -0.04 -0.04 1.80 1.91 2klyA1 ARG 109 HG2 0.13 -0.19 -0.47 -0.04 1.67 1.10 2klyA1 ARG 109 HG3 0.20 0.24 -0.41 -0.04 1.67 1.66 2klyA1 ARG 109 HD2 0.15 0.42 0.10 -0.04 3.22 3.85 2klyA1 ARG 109 HD3 0.13 -0.09 -0.32 -0.04 3.22 2.89 2klyA1 TRP 110 H 0.34 0.71 0.25 -0.55 7.97 8.72 2klyA1 TRP 110 HA 0.01 0.00 0.46 -0.75 4.62 4.34 2klyA1 TRP 110 HB2 0.02 0.15 -0.03 -0.04 3.23 3.33 2klyA1 TRP 110 HB3 0.01 -0.10 0.19 -0.04 3.23 3.29 2klyA1 TRP 110 HD1 -0.01 -0.04 0.03 -0.04 7.22 7.15 2klyA1 TRP 110 HE1 -0.06 0.21 -0.44 -0.04 10.20 9.86 2klyA1 TRP 110 HE3 0.01 0.28 0.07 -0.04 7.59 7.91 2klyA1 TRP 110 HZ2 -0.20 0.05 -0.26 -0.04 7.44 6.98 2klyA1 TRP 110 HZ3 0.03 -0.08 -0.07 -0.04 7.13 6.97 2klyA1 TRP 110 HH2 0.09 -0.04 -0.02 -0.04 7.19 7.19 2klyA1 SER 111 H -0.54 0.03 0.15 -0.55 8.46 7.56 2klyA1 SER 111 HA -0.21 0.19 0.69 -0.75 4.49 4.41 2klyA1 SER 111 HB2 -0.39 -0.11 0.01 -0.04 3.95 3.43 2klyA1 SER 111 HB3 -0.24 0.02 0.15 -0.04 3.93 3.82 2klyA1 PRO 112 HA -0.26 0.19 0.64 -0.51 4.44 4.50 2klyA1 PRO 112 HB2 -0.16 0.03 0.25 -0.04 2.28 2.36 2klyA1 PRO 112 HB3 -0.13 0.04 0.17 -0.04 2.02 2.06 2klyA1 PRO 112 HG2 -0.17 -0.02 0.12 -0.04 2.03 1.92 2klyA1 PRO 112 HG3 -0.11 0.04 0.11 -0.04 2.03 2.03 2klyA1 PRO 112 HD2 -0.19 0.07 0.21 -0.04 3.68 3.72 2klyA1 PRO 112 HD3 -0.15 0.16 0.11 -0.04 3.65 3.74 2klyA1 VAL 113 H -1.06 0.95 -0.46 -0.55 8.24 7.12 2klyA1 VAL 113 HA -1.43 0.07 0.19 -0.75 4.13 2.21 2klyA1 VAL 113 HB -0.27 0.15 -0.18 -0.04 2.12 1.79 2klyA1 VAL 113 HG13 -0.19 0.13 -0.08 -0.04 0.97 0.78 2klyA1 VAL 113 HG23 -0.29 -0.05 -0.00 -0.04 0.95 0.57 2klyA1 GLN 114 H -0.45 0.12 -1.06 -0.55 8.47 6.53 2klyA1 GLN 114 HA -0.20 0.01 0.20 -0.75 4.36 3.62 2klyA1 GLN 114 HB2 -0.16 0.27 0.18 -0.04 2.15 2.40 2klyA1 GLN 114 HB3 -0.10 -0.16 0.15 -0.04 2.02 1.87 2klyA1 GLN 114 HG2 -0.20 0.02 -0.06 -0.04 2.40 2.11 2klyA1 GLN 114 HG3 -0.60 -0.15 -0.41 -0.04 2.39 1.19 2klyA1 GLN 114 HE21 0.12 -0.02 -0.19 -0.04 6.97 6.83 2klyA1 GLN 114 HE22 0.01 -0.10 -0.13 -0.04 7.69 7.43 2klyA1 SER 115 H -0.04 0.11 0.20 -0.55 8.46 8.18 2klyA1 SER 115 HA 0.01 0.24 0.19 -0.75 4.49 4.18 2klyA1 SER 115 HB2 -0.01 -0.16 0.08 -0.04 3.95 3.82 2klyA1 SER 115 HB3 0.01 -0.00 0.14 -0.04 3.93 4.04 2klyA1 VAL 116 H 0.04 0.26 0.09 -0.55 8.24 8.08 2klyA1 VAL 116 HA 0.08 0.10 0.36 -0.75 4.13 3.92 2klyA1 VAL 116 HB -0.02 0.05 -0.01 -0.04 2.12 2.10 2klyA1 VAL 116 HG13 -0.13 0.03 0.01 -0.04 0.97 0.83 2klyA1 VAL 116 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 2klyA1 GLU 117 H 0.03 0.09 -0.31 -0.55 8.60 7.86 2klyA1 GLU 117 HA 0.04 0.15 0.39 -0.75 4.29 4.11 2klyA1 GLU 117 HB2 0.04 0.09 0.05 -0.04 2.09 2.23 2klyA1 GLU 117 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 2klyA1 GLU 117 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 2klyA1 GLU 117 HG3 0.02 0.14 0.01 -0.04 2.34 2.47 2klyA1 LYS 118 H 0.02 0.08 -0.21 -0.55 8.42 7.75 2klyA1 LYS 118 HA 0.01 0.10 0.45 -0.75 4.32 4.12 2klyA1 LYS 118 HB2 -0.01 -0.06 0.21 -0.04 1.87 1.97 2klyA1 LYS 118 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 2klyA1 LYS 118 HG2 -0.01 0.06 -0.00 -0.04 1.46 1.46 2klyA1 LYS 118 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 2klyA1 LYS 118 HD2 -0.06 -0.12 -0.07 -0.04 1.69 1.39 2klyA1 LYS 118 HD3 -0.04 0.04 -0.01 -0.04 1.68 1.62 2klyA1 LYS 118 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 2klyA1 LYS 118 HE3 -0.05 0.03 -0.06 -0.04 2.99 2.88 2klyA1 ILE 119 H 0.04 0.65 -0.08 -0.55 8.25 8.31 2klyA1 ILE 119 HA 0.07 0.02 0.26 -0.75 4.18 3.77 2klyA1 ILE 119 HB 0.08 0.07 0.11 -0.04 1.89 2.11 2klyA1 ILE 119 HG12 0.21 0.00 -0.10 -0.04 1.49 1.56 2klyA1 ILE 119 HG13 0.10 0.11 -0.08 -0.04 1.21 1.30 2klyA1 ILE 119 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 2klyA1 ILE 119 HD13 0.32 0.03 -0.14 -0.04 0.88 1.05 2klyA1 LEU 120 H 0.04 0.65 -0.12 -0.55 8.37 8.39 2klyA1 LEU 120 HA 0.03 0.03 0.35 -0.75 4.35 4.01 2klyA1 LEU 120 HB2 0.05 0.15 0.07 -0.04 1.64 1.86 2klyA1 LEU 120 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 2klyA1 LEU 120 HG 0.03 -0.02 -0.08 -0.04 1.64 1.52 2klyA1 LEU 120 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 2klyA1 LEU 120 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 2klyA1 LEU 121 H 0.03 0.37 -0.39 -0.55 8.37 7.83 2klyA1 LEU 121 HA 0.02 0.09 0.59 -0.75 4.35 4.29 2klyA1 LEU 121 HB2 0.02 0.20 0.22 -0.04 1.64 2.04 2klyA1 LEU 121 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 2klyA1 LEU 121 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 2klyA1 LEU 121 HD13 0.01 -0.01 0.05 -0.04 0.93 0.93 2klyA1 LEU 121 HD23 0.02 0.05 0.00 -0.04 0.89 0.92 2klyA1 SER 122 H 0.02 0.51 -0.26 -0.55 8.46 8.18 2klyA1 SER 122 HA -0.00 0.03 0.52 -0.75 4.49 4.28 2klyA1 SER 122 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 2klyA1 SER 122 HB3 0.03 0.24 0.14 -0.04 3.93 4.30 2klyA1 VAL 123 H 0.01 0.39 -0.24 -0.55 8.24 7.85 2klyA1 VAL 123 HA -0.04 -0.01 0.42 -0.75 4.13 3.75 2klyA1 VAL 123 HB 0.03 0.28 0.13 -0.04 2.12 2.52 2klyA1 VAL 123 HG13 0.09 -0.01 -0.16 -0.04 0.97 0.85 2klyA1 VAL 123 HG23 0.02 0.05 -0.05 -0.04 0.95 0.92 2klyA1 VAL 124 H -0.00 0.48 -0.25 -0.55 8.24 7.92 2klyA1 VAL 124 HA -0.04 0.06 0.39 -0.75 4.13 3.79 2klyA1 VAL 124 HB 0.00 0.11 0.17 -0.04 2.12 2.36 2klyA1 VAL 124 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2klyA1 VAL 124 HG23 0.02 0.12 0.02 -0.04 0.95 1.07 2klyA1 SER 125 H -0.02 0.62 -0.18 -0.55 8.46 8.33 2klyA1 SER 125 HA -0.02 0.00 0.41 -0.75 4.49 4.12 2klyA1 SER 125 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 2klyA1 SER 125 HB3 -0.02 0.11 0.16 -0.04 3.93 4.14 2klyA1 MET 126 H -0.08 0.47 -0.38 -0.55 8.47 7.94 2klyA1 MET 126 HA -0.10 0.08 0.38 -0.75 4.52 4.13 2klyA1 MET 126 HB2 -0.10 -0.06 0.12 -0.04 2.15 2.07 2klyA1 MET 126 HB3 -0.19 0.28 0.16 -0.04 2.03 2.24 2klyA1 MET 126 HG2 -0.72 0.03 -0.30 -0.04 2.63 1.60 2klyA1 MET 126 HG3 -0.09 -0.12 0.10 -0.04 2.56 2.40 2klyA1 MET 126 HE3 -0.18 0.02 -0.07 -0.04 2.10 1.82 2klyA1 LEU 127 H -0.20 0.35 -0.46 -0.55 8.37 7.51 2klyA1 LEU 127 HA -0.64 0.03 0.38 -0.75 4.35 3.37 2klyA1 LEU 127 HB2 -0.20 0.11 0.11 -0.04 1.64 1.62 2klyA1 LEU 127 HB3 -0.49 -0.08 0.00 -0.04 1.64 1.02 2klyA1 LEU 127 HG -0.43 0.15 -0.05 -0.04 1.64 1.26 2klyA1 LEU 127 HD13 -0.20 -0.02 -0.17 -0.04 0.93 0.50 2klyA1 LEU 127 HD23 -1.22 -0.03 -0.10 -0.04 0.89 -0.49 2klyA1 ALA 128 H -0.06 0.44 -0.11 -0.55 8.40 8.11 2klyA1 ALA 128 HA 0.09 0.04 0.79 -0.75 4.34 4.51 2klyA1 ALA 128 HB3 0.03 -0.01 0.03 -0.04 1.41 1.41 2klyA1 GLU 129 H -0.03 0.47 -0.16 -0.55 8.60 8.33 2klyA1 GLU 129 HA 0.06 0.15 0.81 -0.75 4.29 4.56 2klyA1 GLU 129 HB2 0.03 -0.06 -0.02 -0.04 2.09 2.00 2klyA1 GLU 129 HB3 0.00 0.14 0.18 -0.04 1.99 2.26 2klyA1 GLU 129 HG2 0.03 -0.08 -0.03 -0.04 2.34 2.22 2klyA1 GLU 129 HG3 0.03 -0.02 -0.21 -0.04 2.34 2.10 2klyA1 PRO 130 HA 0.05 0.18 0.43 -0.51 4.44 4.59 2klyA1 PRO 130 HB2 -1.63 -0.05 0.10 -0.04 2.28 0.66 2klyA1 PRO 130 HB3 -1.19 -0.03 0.04 -0.04 2.02 0.80 2klyA1 PRO 130 HG2 -0.94 -0.03 0.05 -0.04 2.03 1.07 2klyA1 PRO 130 HG3 -0.18 0.08 -0.00 -0.04 2.03 1.89 2klyA1 PRO 130 HD2 0.06 0.05 0.09 -0.04 3.68 3.83 2klyA1 PRO 130 HD3 0.03 0.24 -0.46 -0.04 3.65 3.42 2klyA1 ASN 131 H 0.02 0.25 0.31 -0.55 8.53 8.57 2klyA1 ASN 131 HA -0.03 0.17 0.93 -0.75 4.76 5.07 2klyA1 ASN 131 HB2 -0.02 0.17 0.05 -0.04 2.88 3.04 2klyA1 ASN 131 HB3 -0.02 -0.04 0.22 -0.04 2.79 2.91 2klyA1 ASN 131 HD21 -0.04 0.01 0.03 -0.04 7.03 7.00 2klyA1 ASN 131 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.60 2klyA1 ASP 132 H -0.04 0.26 0.00 -0.55 8.40 8.07 2klyA1 ASP 132 HA -0.20 0.10 0.62 -0.75 4.63 4.40 2klyA1 ASP 132 HB2 -0.05 -0.02 0.05 -0.04 2.71 2.65 2klyA1 ASP 132 HB3 0.00 0.05 -0.03 -0.04 2.70 2.68 2klyA1 GLU 133 H -0.13 0.31 -0.56 -0.55 8.60 7.68 2klyA1 GLU 133 HA -0.25 0.05 0.40 -0.75 4.29 3.73 2klyA1 GLU 133 HB2 -0.13 0.00 0.07 -0.04 2.09 1.99 2klyA1 GLU 133 HB3 -0.18 0.04 0.11 -0.04 1.99 1.91 2klyA1 GLU 133 HG2 -0.23 -0.00 0.02 -0.04 2.34 2.08 2klyA1 GLU 133 HG3 -0.15 -0.01 0.03 -0.04 2.34 2.16 2klyA1 SER 134 H -0.43 0.15 0.12 -0.55 8.46 7.75 2klyA1 SER 134 HA -0.10 -0.00 0.34 -0.75 4.49 3.98 2klyA1 SER 134 HB2 -0.14 -0.01 -0.20 -0.04 3.95 3.55 2klyA1 SER 134 HB3 -0.12 0.16 0.20 -0.04 3.93 4.13 2klyA1 GLY 135 H -0.13 0.70 -0.63 -0.55 8.43 7.81 2klyA1 GLY 135 HA2 -0.10 0.00 0.13 -0.51 4.01 3.53 2klyA1 GLY 135 HA3 -0.04 0.12 0.68 -0.51 4.01 4.25 2klyA1 ALA 136 H -0.12 0.30 0.17 -0.55 8.40 8.20 2klyA1 ALA 136 HA 0.04 0.04 0.40 -0.75 4.34 4.06 2klyA1 ALA 136 HB3 -0.35 0.01 -0.15 -0.04 1.41 0.88 2klyA1 ASN 137 H -0.10 0.47 -0.03 -0.55 8.53 8.33 2klyA1 ASN 137 HA -0.00 0.13 0.96 -0.75 4.76 5.09 2klyA1 ASN 137 HB2 -0.11 0.54 0.10 -0.04 2.88 3.37 2klyA1 ASN 137 HB3 -0.22 -0.16 0.05 -0.04 2.79 2.42 2klyA1 ASN 137 HD21 -0.23 0.18 -0.13 -0.04 7.03 6.81 2klyA1 ASN 137 HD22 -0.23 0.04 0.01 -0.04 7.74 7.52 2klyA1 VAL 138 H 0.01 0.34 0.01 -0.55 8.24 8.05 2klyA1 VAL 138 HA -0.00 0.13 0.32 -0.75 4.13 3.82 2klyA1 VAL 138 HB 0.03 -0.04 0.09 -0.04 2.12 2.15 2klyA1 VAL 138 HG13 0.02 0.00 -0.02 -0.04 0.97 0.94 2klyA1 VAL 138 HG23 0.03 0.07 0.05 -0.04 0.95 1.05 2klyA1 ASP 139 H 0.02 0.12 -0.18 -0.55 8.40 7.82 2klyA1 ASP 139 HA 0.09 0.11 0.43 -0.75 4.63 4.51 2klyA1 ASP 139 HB2 0.10 0.03 0.09 -0.04 2.71 2.89 2klyA1 ASP 139 HB3 0.15 0.02 0.02 -0.04 2.70 2.84 2klyA1 ALA 140 H -0.12 0.09 -0.41 -0.55 8.40 7.41 2klyA1 ALA 140 HA 0.20 0.11 0.33 -0.75 4.34 4.22 2klyA1 ALA 140 HB3 -0.57 0.05 -0.16 -0.04 1.41 0.69 2klyA1 SER 141 H -0.04 0.48 -0.15 -0.55 8.46 8.21 2klyA1 SER 141 HA 0.02 0.07 0.48 -0.75 4.49 4.32 2klyA1 SER 141 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 2klyA1 SER 141 HB3 -0.07 -0.06 0.05 -0.04 3.93 3.81 2klyA1 LYS 142 H 0.05 0.51 -0.22 -0.55 8.42 8.21 2klyA1 LYS 142 HA 0.02 0.06 0.44 -0.75 4.32 4.08 2klyA1 LYS 142 HB2 0.05 0.31 0.22 -0.04 1.87 2.41 2klyA1 LYS 142 HB3 0.08 0.01 0.15 -0.04 1.79 1.98 2klyA1 LYS 142 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 2klyA1 LYS 142 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 2klyA1 LYS 142 HD2 0.03 -0.00 -0.13 -0.04 1.69 1.55 2klyA1 LYS 142 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.53 2klyA1 LYS 142 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2klyA1 LYS 142 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2klyA1 MET 143 H 0.16 0.56 -0.09 -0.55 8.47 8.56 2klyA1 MET 143 HA 0.08 -0.06 0.38 -0.75 4.52 4.17 2klyA1 MET 143 HB2 0.34 0.14 0.08 -0.04 2.15 2.67 2klyA1 MET 143 HB3 0.22 -0.05 0.03 -0.04 2.03 2.19 2klyA1 MET 143 HG2 0.09 -0.06 0.03 -0.04 2.63 2.66 2klyA1 MET 143 HG3 0.14 0.04 0.06 -0.04 2.56 2.76 2klyA1 MET 143 HE3 0.27 0.01 -0.08 -0.04 2.10 2.25 2klyA1 TRP 144 H 0.20 0.21 -0.75 -0.55 7.97 7.09 2klyA1 TRP 144 HA -0.26 0.04 0.62 -0.75 4.62 4.26 2klyA1 TRP 144 HB2 -1.06 0.00 0.07 -0.04 3.23 2.20 2klyA1 TRP 144 HB3 -0.33 0.03 0.16 -0.04 3.23 3.05 2klyA1 TRP 144 HD1 -0.24 -0.03 -0.10 -0.04 7.22 6.80 2klyA1 TRP 144 HE1 -0.14 0.02 -0.07 -0.04 10.20 9.97 2klyA1 TRP 144 HE3 -0.73 -0.04 0.08 -0.04 7.59 6.87 2klyA1 TRP 144 HZ2 -0.03 0.05 0.03 -0.04 7.44 7.45 2klyA1 TRP 144 HZ3 0.06 -0.03 0.05 -0.04 7.13 7.17 2klyA1 TRP 144 HH2 0.14 0.01 0.04 -0.04 7.19 7.35 2klyA1 ARG 145 H -0.04 0.49 -0.09 -0.55 8.46 8.26 2klyA1 ARG 145 HA -0.50 0.06 0.49 -0.75 4.34 3.64 2klyA1 ARG 145 HB2 -0.07 0.06 0.18 -0.04 1.90 2.02 2klyA1 ARG 145 HB3 -0.13 -0.06 0.05 -0.04 1.80 1.62 2klyA1 ARG 145 HG2 -0.09 -0.05 0.01 -0.04 1.67 1.51 2klyA1 ARG 145 HG3 0.02 0.18 0.11 -0.04 1.67 1.94 2klyA1 ARG 145 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2klyA1 ARG 145 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2klyA1 ASP 146 H -0.08 0.56 -0.03 -0.55 8.40 8.30 2klyA1 ASP 146 HA -0.09 0.07 0.43 -0.75 4.63 4.29 2klyA1 ASP 146 HB2 -0.03 0.02 0.07 -0.04 2.71 2.73 2klyA1 ASP 146 HB3 -0.02 -0.10 0.12 -0.04 2.70 2.66 2klyA1 ASP 147 H -0.05 0.22 -0.06 -0.55 8.40 7.97 2klyA1 ASP 147 HA -0.10 0.21 1.00 -0.75 4.63 4.99 2klyA1 ASP 147 HB2 -0.03 0.08 -0.05 -0.04 2.71 2.67 2klyA1 ASP 147 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.86 2klyA1 ARG 148 H -0.23 0.31 -0.01 -0.55 8.46 7.97 2klyA1 ARG 148 HA -0.33 0.18 0.47 -0.75 4.34 3.89 2klyA1 ARG 148 HB2 -0.27 -0.05 0.14 -0.04 1.90 1.68 2klyA1 ARG 148 HB3 -0.77 -0.01 0.05 -0.04 1.80 1.03 2klyA1 ARG 148 HG2 -1.29 0.08 0.12 -0.04 1.67 0.55 2klyA1 ARG 148 HG3 -0.61 0.09 0.05 -0.04 1.67 1.16 2klyA1 ARG 148 HD2 -0.25 -0.03 0.05 -0.04 3.22 2.94 2klyA1 ARG 148 HD3 -0.14 -0.04 0.04 -0.04 3.22 3.04 2klyA1 GLU 149 H -0.09 0.10 -0.25 -0.55 8.60 7.82 2klyA1 GLU 149 HA 0.19 0.08 0.38 -0.75 4.29 4.19 2klyA1 GLU 149 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2klyA1 GLU 149 HB3 0.02 -0.00 0.03 -0.04 1.99 2.00 2klyA1 GLU 149 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 2klyA1 GLU 149 HG3 0.07 -0.00 -0.08 -0.04 2.34 2.29 2klyA1 GLN 150 H -0.00 0.23 -0.26 -0.55 8.47 7.89 2klyA1 GLN 150 HA 0.03 0.03 0.43 -0.75 4.36 4.10 2klyA1 GLN 150 HB2 0.02 -0.06 0.13 -0.04 2.15 2.20 2klyA1 GLN 150 HB3 0.06 0.27 0.22 -0.04 2.02 2.53 2klyA1 GLN 150 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 2klyA1 GLN 150 HG3 0.05 0.02 -0.18 -0.04 2.39 2.23 2klyA1 GLN 150 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 2klyA1 GLN 150 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2klyA1 PHE 151 H 0.16 0.44 -0.08 -0.55 8.34 8.30 2klyA1 PHE 151 HA 0.14 0.00 0.39 -0.75 4.62 4.40 2klyA1 PHE 151 HB2 0.22 0.13 -0.05 -0.04 3.15 3.42 2klyA1 PHE 151 HB3 0.13 0.09 0.18 -0.04 3.06 3.42 2klyA1 PHE 151 HD2 0.32 -0.01 -0.12 -0.04 7.28 7.43 2klyA1 PHE 151 HE2 0.08 -0.05 -0.05 -0.04 7.38 7.33 2klyA1 PHE 151 HZ 0.14 -0.04 0.09 -0.04 7.32 7.47 2klyA1 TYR 152 H 0.06 0.73 -0.03 -0.55 8.29 8.50 2klyA1 TYR 152 HA 0.09 0.02 0.41 -0.75 4.56 4.33 2klyA1 TYR 152 HB2 0.10 0.11 0.20 -0.04 3.06 3.43 2klyA1 TYR 152 HB3 0.07 -0.05 0.05 -0.04 2.98 3.01 2klyA1 TYR 152 HD2 0.23 -0.06 -0.02 -0.04 7.15 7.26 2klyA1 TYR 152 HE2 0.34 -0.00 -0.01 -0.04 6.85 7.14 2klyA1 LYS 153 H 0.11 0.50 -0.19 -0.55 8.42 8.28 2klyA1 LYS 153 HA 0.01 0.03 0.45 -0.75 4.32 4.05 2klyA1 LYS 153 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 2klyA1 LYS 153 HB3 0.04 0.00 0.12 -0.04 1.79 1.91 2klyA1 LYS 153 HG2 0.02 0.18 0.29 -0.04 1.46 1.91 2klyA1 LYS 153 HG3 -0.03 -0.00 0.01 -0.04 1.46 1.40 2klyA1 LYS 153 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2klyA1 LYS 153 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 2klyA1 LYS 153 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2klyA1 LYS 153 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2klyA1 ILE 154 H -0.08 0.52 -0.11 -0.55 8.25 8.04 2klyA1 ILE 154 HA -0.16 -0.01 0.53 -0.75 4.18 3.79 2klyA1 ILE 154 HB -0.29 0.17 0.18 -0.04 1.89 1.91 2klyA1 ILE 154 HG12 -0.24 -0.08 0.04 -0.04 1.49 1.18 2klyA1 ILE 154 HG13 -0.12 0.33 0.16 -0.04 1.21 1.55 2klyA1 ILE 154 HG23 -0.57 -0.02 -0.07 -0.04 0.93 0.23 2klyA1 ILE 154 HD13 -0.28 -0.04 -0.07 -0.04 0.88 0.44 2klyA1 ALA 155 H -0.27 0.64 -0.14 -0.55 8.40 8.08 2klyA1 ALA 155 HA -0.41 -0.00 0.46 -0.75 4.34 3.63 2klyA1 ALA 155 HB3 -0.79 0.05 0.13 -0.04 1.41 0.76 2klyA1 LYS 156 H -0.13 0.44 -0.08 -0.55 8.42 8.10 2klyA1 LYS 156 HA -0.06 0.09 0.47 -0.75 4.32 4.06 2klyA1 LYS 156 HB2 -0.04 0.09 0.15 -0.04 1.87 2.03 2klyA1 LYS 156 HB3 -0.03 -0.09 0.08 -0.04 1.79 1.71 2klyA1 LYS 156 HG2 -0.04 0.41 0.21 -0.04 1.46 2.00 2klyA1 LYS 156 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.35 2klyA1 LYS 156 HD2 -0.03 0.13 0.04 -0.04 1.69 1.79 2klyA1 LYS 156 HD3 -0.02 -0.06 0.05 -0.04 1.68 1.61 2klyA1 LYS 156 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2klyA1 LYS 156 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 2klyA1 GLN 157 H -0.08 0.45 -0.30 -0.55 8.47 8.00 2klyA1 GLN 157 HA -0.03 -0.01 0.49 -0.75 4.36 4.05 2klyA1 GLN 157 HB2 -0.05 -0.07 0.10 -0.04 2.15 2.09 2klyA1 GLN 157 HB3 -0.07 0.16 0.18 -0.04 2.02 2.25 2klyA1 GLN 157 HG2 -0.10 0.41 0.21 -0.04 2.40 2.88 2klyA1 GLN 157 HG3 -0.06 -0.05 -0.25 -0.04 2.39 1.99 2klyA1 GLN 157 HE21 -0.14 -0.05 -0.01 -0.04 6.97 6.73 2klyA1 GLN 157 HE22 -0.11 0.02 -0.04 -0.04 7.69 7.52 2klyA1 ILE 158 H -0.05 0.64 -0.06 -0.55 8.25 8.23 2klyA1 ILE 158 HA 0.06 0.03 0.53 -0.75 4.18 4.04 2klyA1 ILE 158 HB 0.08 0.18 0.16 -0.04 1.89 2.27 2klyA1 ILE 158 HG12 -0.05 0.35 0.10 -0.04 1.49 1.86 2klyA1 ILE 158 HG13 0.07 -0.13 -0.03 -0.04 1.21 1.09 2klyA1 ILE 158 HG23 0.20 -0.02 -0.06 -0.04 0.93 1.00 2klyA1 ILE 158 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2klyA1 VAL 159 H 0.06 0.45 -0.31 -0.55 8.24 7.89 2klyA1 VAL 159 HA 0.12 0.01 0.39 -0.75 4.13 3.90 2klyA1 VAL 159 HB 0.03 0.25 0.25 -0.04 2.12 2.61 2klyA1 VAL 159 HG13 0.07 -0.03 -0.35 -0.04 0.97 0.61 2klyA1 VAL 159 HG23 0.17 0.09 0.02 -0.04 0.95 1.20 2klyA1 GLN 160 H 0.00 0.54 -0.09 -0.55 8.47 8.37 2klyA1 GLN 160 HA -0.03 0.08 0.36 -0.75 4.36 4.02 2klyA1 GLN 160 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 2klyA1 GLN 160 HB3 -0.05 0.04 0.10 -0.04 2.02 2.07 2klyA1 GLN 160 HG2 -0.02 0.14 0.29 -0.04 2.40 2.77 2klyA1 GLN 160 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.29 2klyA1 GLN 160 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 2klyA1 GLN 160 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 2klyA1 LYS 161 H 0.02 0.57 -0.21 -0.55 8.42 8.25 2klyA1 LYS 161 HA 0.01 -0.26 0.59 -0.75 4.32 3.90 2klyA1 LYS 161 HB2 0.04 0.13 0.20 -0.04 1.87 2.20 2klyA1 LYS 161 HB3 0.03 0.02 0.04 -0.04 1.79 1.85 2klyA1 LYS 161 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 2klyA1 LYS 161 HG3 -0.00 0.18 0.11 -0.04 1.46 1.71 2klyA1 LYS 161 HD2 0.00 0.00 -0.09 -0.04 1.69 1.56 2klyA1 LYS 161 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2klyA1 LYS 161 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2klyA1 LYS 161 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2klyA1 SER 162 H 0.05 0.59 -0.18 -0.55 8.46 8.37 2klyA1 SER 162 HA 0.04 0.04 0.58 -0.75 4.49 4.40 2klyA1 SER 162 HB2 -0.16 0.05 0.17 -0.04 3.95 3.97 2klyA1 SER 162 HB3 -0.13 0.17 0.06 -0.04 3.93 3.99 2klyA1 LEU 163 H -0.03 0.22 -0.34 -0.55 8.37 7.68 2klyA1 LEU 163 HA -0.03 0.08 0.71 -0.75 4.35 4.36 2klyA1 LEU 163 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 2klyA1 LEU 163 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.55 2klyA1 LEU 163 HG -0.04 0.24 0.05 -0.04 1.64 1.85 2klyA1 LEU 163 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.76 2klyA1 LEU 163 HD23 -0.02 0.05 0.03 -0.04 0.89 0.90 2klyA1 GLY 164 H -0.01 0.17 -0.16 -0.55 8.43 7.89 2klyA1 GLY 164 HA2 0.00 0.11 0.26 -0.51 4.01 3.88 2klyA1 GLY 164 HA3 -0.00 0.13 0.91 -0.51 4.01 4.53 2klyA1 LEU 165 H -0.01 0.18 0.15 -0.55 8.37 8.15 2klyA1 LEU 165 HA -0.01 0.22 0.69 -0.75 4.35 4.50 2klyA1 LEU 165 HB2 -0.02 -0.04 -0.14 -0.04 1.64 1.40 2klyA1 LEU 165 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 2klyA1 LEU 165 HG -0.02 0.05 -0.43 -0.04 1.64 1.20 2klyA1 LEU 165 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2klyA1 LEU 165 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.84