============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 19.757 -4.033 13.446 -99.200 -91.000 TYR 11 0.840 25.411 0.697 11.575 -99.200 -91.000 TYR 16 0.840 33.154 2.284 25.215 -99.200 -91.000 TRP 29 1.040 31.306 -5.912 17.236 -99.200 -91.000 TRP6 29 1.020 28.957 -6.089 17.120 -99.200 -91.000 PHE 33 1.000 21.071 -16.764 21.810 -99.200 -91.000 TRP 36 1.040 30.600 -19.645 30.814 -99.200 -91.000 TRP6 36 1.020 31.993 -19.976 32.695 -99.200 -91.000 TYR 53 0.840 40.422 -13.300 15.792 -99.200 -91.000 TYR 59 0.840 33.511 -10.639 9.827 -99.200 -91.000 HIS 82 0.900 21.045 -17.430 9.166 -99.200 -91.000 TYR 85 0.840 26.591 -11.473 13.505 -99.200 -91.000 PHE 91 1.000 31.621 -1.468 31.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kaaA1 GLY 6 HA2 0.03 -0.05 0.26 -0.51 4.01 3.75 3kaaA1 GLY 6 HA3 0.06 -0.06 0.04 -0.51 4.01 3.54 3kaaA1 TYR 7 H 0.36 0.39 0.25 -0.55 8.29 8.73 3kaaA1 TYR 7 HA 0.04 0.08 0.58 -0.75 4.56 4.51 3kaaA1 TYR 7 HB2 0.04 -0.06 0.15 -0.04 3.06 3.14 3kaaA1 TYR 7 HB3 0.04 -0.02 0.03 -0.04 2.98 2.99 3kaaA1 TYR 7 HD2 0.06 0.11 0.14 -0.04 7.15 7.42 3kaaA1 TYR 7 HE2 0.08 -0.05 0.06 -0.04 6.85 6.90 3kaaA1 LYS 8 H 0.11 0.16 0.16 -0.55 8.42 8.30 3kaaA1 LYS 8 HA 0.09 0.51 1.08 -0.75 4.32 5.24 3kaaA1 LYS 8 HB2 0.05 -0.06 0.19 -0.04 1.87 2.00 3kaaA1 LYS 8 HB3 0.04 -0.05 -0.03 -0.04 1.79 1.72 3kaaA1 LYS 8 HG2 0.05 0.08 -0.19 -0.04 1.46 1.36 3kaaA1 LYS 8 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.37 3kaaA1 LYS 8 HD2 0.04 -0.08 -0.14 -0.04 1.69 1.47 3kaaA1 LYS 8 HD3 0.07 0.30 -0.01 -0.04 1.68 1.99 3kaaA1 LYS 8 HE2 0.03 -0.06 -0.06 -0.04 2.99 2.85 3kaaA1 LYS 8 HE3 0.04 -0.02 -0.10 -0.04 2.99 2.87 3kaaA1 VAL 9 H 0.08 0.24 -0.03 -0.55 8.24 7.98 3kaaA1 VAL 9 HA 0.04 0.18 0.81 -0.75 4.13 4.41 3kaaA1 VAL 9 HB 0.03 -0.04 -0.19 -0.04 2.12 1.88 3kaaA1 VAL 9 HG13 0.00 0.05 -0.30 -0.04 0.97 0.68 3kaaA1 VAL 9 HG23 0.03 0.00 -0.16 -0.04 0.95 0.79 3kaaA1 GLU 10 H 0.02 0.20 0.10 -0.55 8.60 8.37 3kaaA1 GLU 10 HA 0.02 -0.18 1.00 -0.75 4.29 4.36 3kaaA1 GLU 10 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 3kaaA1 GLU 10 HB3 0.01 0.11 0.07 -0.04 1.99 2.14 3kaaA1 GLU 10 HG2 0.01 -0.12 -0.09 -0.04 2.34 2.11 3kaaA1 GLU 10 HG3 0.02 0.05 -0.13 -0.04 2.34 2.24 3kaaA1 VAL 11 H 0.01 0.16 0.12 -0.55 8.24 7.98 3kaaA1 VAL 11 HA 0.01 0.27 0.35 -0.75 4.13 4.01 3kaaA1 VAL 11 HB 0.00 0.01 0.10 -0.04 2.12 2.20 3kaaA1 VAL 11 HG13 0.00 -0.00 0.03 -0.04 0.97 0.96 3kaaA1 VAL 11 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 3kaaA1 GLY 12 H -0.00 0.64 0.26 -0.55 8.43 8.77 3kaaA1 GLY 12 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 3kaaA1 GLY 12 HA3 -0.01 0.14 0.72 -0.51 4.01 4.36 3kaaA1 LYS 13 H -0.01 0.63 -0.20 -0.55 8.42 8.29 3kaaA1 LYS 13 HA -0.02 0.14 0.67 -0.75 4.32 4.36 3kaaA1 LYS 13 HB2 -0.00 0.07 0.14 -0.04 1.87 2.04 3kaaA1 LYS 13 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 3kaaA1 LYS 13 HG2 -0.00 0.09 -0.06 -0.04 1.46 1.44 3kaaA1 LYS 13 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 3kaaA1 LYS 13 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 3kaaA1 LYS 13 HD3 -0.01 0.05 -0.10 -0.04 1.68 1.57 3kaaA1 LYS 13 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 3kaaA1 LYS 13 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3kaaA1 ASN 14 H -0.02 0.15 0.19 -0.55 8.53 8.30 3kaaA1 ASN 14 HA -0.05 0.31 1.03 -0.75 4.76 5.29 3kaaA1 ASN 14 HB2 -0.03 -0.03 0.11 -0.04 2.88 2.89 3kaaA1 ASN 14 HB3 -0.04 0.08 -0.07 -0.04 2.79 2.73 3kaaA1 ASN 14 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 3kaaA1 ASN 14 HD22 -0.04 0.03 -0.04 -0.04 7.74 7.65 3kaaA1 ALA 15 H -0.08 0.57 0.28 -0.55 8.40 8.63 3kaaA1 ALA 15 HA -0.04 0.10 0.64 -0.75 4.34 4.29 3kaaA1 ALA 15 HB3 -0.13 -0.01 -0.04 -0.04 1.41 1.19 3kaaA1 TYR 16 H -0.07 0.22 0.10 -0.55 8.29 8.00 3kaaA1 TYR 16 HA -0.22 0.27 0.93 -0.75 4.56 4.78 3kaaA1 TYR 16 HB2 -0.11 0.03 -0.16 -0.04 3.06 2.78 3kaaA1 TYR 16 HB3 -0.11 -0.02 0.07 -0.04 2.98 2.88 3kaaA1 TYR 16 HD2 -0.09 0.01 -0.11 -0.04 7.15 6.91 3kaaA1 TYR 16 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 3kaaA1 LEU 17 H -0.67 0.68 0.12 -0.55 8.37 7.95 3kaaA1 LEU 17 HA -0.64 0.23 0.95 -0.75 4.35 4.13 3kaaA1 LEU 17 HB2 -0.54 -0.10 0.09 -0.04 1.64 1.06 3kaaA1 LEU 17 HB3 -0.13 0.05 -0.03 -0.04 1.64 1.49 3kaaA1 LEU 17 HG -0.47 0.03 -0.49 -0.04 1.64 0.66 3kaaA1 LEU 17 HD13 -0.69 0.01 -0.28 -0.04 0.93 -0.07 3kaaA1 LEU 17 HD23 -0.42 0.00 -0.20 -0.04 0.89 0.23 3kaaA1 PRO 18 HA -0.21 -0.05 0.40 -0.51 4.44 4.07 3kaaA1 PRO 18 HB2 0.08 0.05 -0.02 -0.04 2.28 2.34 3kaaA1 PRO 18 HB3 0.08 0.00 0.03 -0.04 2.02 2.10 3kaaA1 PRO 18 HG2 0.21 0.06 0.04 -0.04 2.03 2.31 3kaaA1 PRO 18 HG3 0.21 0.03 -0.01 -0.04 2.03 2.21 3kaaA1 PRO 18 HD2 -0.15 0.11 0.19 -0.04 3.68 3.79 3kaaA1 PRO 18 HD3 -0.49 0.30 0.09 -0.04 3.65 3.51 3kaaA1 CYS 19 H 0.06 0.09 0.05 -0.55 8.50 8.15 3kaaA1 CYS 19 HA 0.05 0.08 0.42 -0.75 4.58 4.38 3kaaA1 CYS 19 HB2 0.12 0.20 -0.06 -0.04 2.97 3.19 3kaaA1 CYS 19 HB3 0.34 -0.01 -0.16 -0.04 2.97 3.11 3kaaA1 SER 20 H 0.05 0.30 0.16 -0.55 8.46 8.43 3kaaA1 SER 20 HA 0.03 0.24 0.97 -0.75 4.49 4.98 3kaaA1 SER 20 HB2 -0.05 0.12 -0.03 -0.04 3.95 3.95 3kaaA1 SER 20 HB3 0.02 -0.14 -0.17 -0.04 3.93 3.60 3kaaA1 TYR 21 H -0.25 0.53 0.33 -0.55 8.29 8.35 3kaaA1 TYR 21 HA 0.05 0.13 0.82 -0.75 4.56 4.80 3kaaA1 TYR 21 HB2 0.10 0.02 0.03 -0.04 3.06 3.17 3kaaA1 TYR 21 HB3 -0.01 0.01 -0.19 -0.04 2.98 2.75 3kaaA1 TYR 21 HD2 0.02 0.08 -0.35 -0.04 7.15 6.87 3kaaA1 TYR 21 HE2 0.01 0.05 -0.11 -0.04 6.85 6.76 3kaaA1 THR 22 H 0.20 0.13 0.10 -0.55 8.28 8.16 3kaaA1 THR 22 HA 0.02 0.06 0.44 -0.75 4.39 4.15 3kaaA1 THR 22 HB 0.10 -0.01 0.10 -0.04 4.32 4.48 3kaaA1 THR 22 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 3kaaA1 LEU 23 H -0.03 0.17 0.20 -0.55 8.37 8.17 3kaaA1 LEU 23 HA 0.19 0.12 0.50 -0.75 4.35 4.42 3kaaA1 LEU 23 HB2 -0.13 0.02 -0.18 -0.04 1.64 1.31 3kaaA1 LEU 23 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 3kaaA1 LEU 23 HG 0.07 0.12 -0.16 -0.04 1.64 1.62 3kaaA1 LEU 23 HD13 0.14 -0.03 -0.30 -0.04 0.93 0.70 3kaaA1 LEU 23 HD23 0.00 -0.05 -0.04 -0.04 0.89 0.76 3kaaA1 PRO 24 HA 0.04 0.06 0.38 -0.51 4.44 4.41 3kaaA1 PRO 24 HB2 0.05 -0.02 -0.13 -0.04 2.28 2.14 3kaaA1 PRO 24 HB3 0.04 -0.02 0.08 -0.04 2.02 2.09 3kaaA1 PRO 24 HG2 0.09 0.06 0.07 -0.04 2.03 2.21 3kaaA1 PRO 24 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 3kaaA1 PRO 24 HD2 0.15 0.09 0.15 -0.04 3.68 4.03 3kaaA1 PRO 24 HD3 0.21 0.33 0.31 -0.04 3.65 4.46 3kaaA1 THR 25 H 0.02 0.08 0.08 -0.55 8.28 7.92 3kaaA1 THR 25 HA 0.02 0.09 0.29 -0.75 4.39 4.03 3kaaA1 THR 25 HB 0.02 -0.09 0.18 -0.04 4.32 4.39 3kaaA1 THR 25 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 3kaaA1 SER 26 H 0.02 0.06 -0.03 -0.55 8.46 7.97 3kaaA1 SER 26 HA 0.02 0.07 0.54 -0.75 4.49 4.36 3kaaA1 SER 26 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 3kaaA1 SER 26 HB3 0.01 -0.00 0.07 -0.04 3.93 3.98 3kaaA1 GLY 27 H 0.02 0.25 0.20 -0.55 8.43 8.36 3kaaA1 GLY 27 HA2 0.05 0.12 0.11 -0.51 4.01 3.78 3kaaA1 GLY 27 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 3kaaA1 THR 28 H 0.07 0.11 -0.11 -0.55 8.28 7.80 3kaaA1 THR 28 HA 0.05 0.10 0.98 -0.75 4.39 4.76 3kaaA1 THR 28 HB 0.04 0.03 0.08 -0.04 4.32 4.43 3kaaA1 THR 28 HG23 0.06 -0.01 0.04 -0.04 1.22 1.28 3kaaA1 LEU 29 H 0.06 0.13 0.11 -0.55 8.37 8.13 3kaaA1 LEU 29 HA 0.21 0.07 0.41 -0.75 4.35 4.29 3kaaA1 LEU 29 HB2 0.05 -0.12 0.14 -0.04 1.64 1.68 3kaaA1 LEU 29 HB3 0.09 0.10 -0.10 -0.04 1.64 1.68 3kaaA1 LEU 29 HG 0.13 0.09 -0.10 -0.04 1.64 1.71 3kaaA1 LEU 29 HD13 0.06 -0.01 -0.15 -0.04 0.93 0.79 3kaaA1 LEU 29 HD23 0.05 -0.06 -0.04 -0.04 0.89 0.81 3kaaA1 VAL 30 H -0.13 0.11 0.12 -0.55 8.24 7.80 3kaaA1 VAL 30 HA -0.10 0.21 0.87 -0.75 4.13 4.36 3kaaA1 VAL 30 HB -0.40 0.17 -0.18 -0.04 2.12 1.67 3kaaA1 VAL 30 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.86 3kaaA1 VAL 30 HG23 -1.00 -0.03 -0.06 -0.04 0.95 -0.18 3kaaA1 PRO 31 HA -0.07 0.16 0.36 -0.51 4.44 4.38 3kaaA1 PRO 31 HB2 -0.10 -0.07 0.06 -0.04 2.28 2.12 3kaaA1 PRO 31 HB3 -0.06 0.15 0.06 -0.04 2.02 2.13 3kaaA1 PRO 31 HG2 -0.06 -0.03 0.03 -0.04 2.03 1.93 3kaaA1 PRO 31 HG3 -0.04 -0.01 -0.18 -0.04 2.03 1.76 3kaaA1 PRO 31 HD2 -0.11 0.29 0.24 -0.04 3.68 4.06 3kaaA1 PRO 31 HD3 -0.06 0.15 0.23 -0.04 3.65 3.92 3kaaA1 MET 32 H -0.06 0.06 0.27 -0.55 8.47 8.19 3kaaA1 MET 32 HA -0.20 0.33 1.06 -0.75 4.52 4.96 3kaaA1 MET 32 HB2 -0.21 -0.10 -0.02 -0.04 2.15 1.78 3kaaA1 MET 32 HB3 -0.18 0.04 -0.12 -0.04 2.03 1.73 3kaaA1 MET 32 HG2 0.03 0.02 -0.11 -0.04 2.63 2.54 3kaaA1 MET 32 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.52 3kaaA1 MET 32 HE3 -0.28 0.02 -0.23 -0.04 2.10 1.57 3kaaA1 CYS 33 H -0.24 0.22 0.20 -0.55 8.50 8.13 3kaaA1 CYS 33 HA -0.02 0.07 0.83 -0.75 4.58 4.71 3kaaA1 CYS 33 HB2 -0.08 0.14 -0.14 -0.04 2.97 2.84 3kaaA1 CYS 33 HB3 -0.13 -0.05 -0.00 -0.04 2.97 2.75 3kaaA1 TRP 34 H 0.21 0.60 0.35 -0.55 7.97 8.57 3kaaA1 TRP 34 HA -0.00 0.42 1.09 -0.75 4.62 5.38 3kaaA1 TRP 34 HB2 -0.01 -0.04 0.21 -0.04 3.23 3.35 3kaaA1 TRP 34 HB3 0.01 -0.03 0.01 -0.04 3.23 3.17 3kaaA1 TRP 34 HD1 -0.01 -0.06 -0.14 -0.04 7.22 6.97 3kaaA1 TRP 34 HE1 -0.03 0.66 0.04 -0.04 10.20 10.83 3kaaA1 TRP 34 HE3 0.09 -0.06 -0.14 -0.04 7.59 7.43 3kaaA1 TRP 34 HZ2 -0.11 0.04 -0.03 -0.04 7.44 7.30 3kaaA1 TRP 34 HZ3 0.00 -0.04 -0.18 -0.04 7.13 6.88 3kaaA1 TRP 34 HH2 -0.12 0.08 -0.17 -0.04 7.19 6.94 3kaaA1 GLY 35 H 0.17 0.52 0.24 -0.55 8.43 8.82 3kaaA1 GLY 35 HA2 0.06 0.25 0.77 -0.51 4.01 4.58 3kaaA1 GLY 35 HA3 0.01 -0.11 0.07 -0.51 4.01 3.47 3kaaA1 LYS 36 H 0.01 0.39 0.20 -0.55 8.42 8.46 3kaaA1 LYS 36 HA -0.40 0.03 0.61 -0.75 4.32 3.80 3kaaA1 LYS 36 HB2 -0.15 -0.07 0.10 -0.04 1.87 1.71 3kaaA1 LYS 36 HB3 -0.10 0.01 0.14 -0.04 1.79 1.80 3kaaA1 LYS 36 HG2 -0.22 -0.02 -0.18 -0.04 1.46 1.00 3kaaA1 LYS 36 HG3 -0.71 0.08 -0.00 -0.04 1.46 0.79 3kaaA1 LYS 36 HD2 -0.05 -0.04 -0.06 -0.04 1.69 1.50 3kaaA1 LYS 36 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.51 3kaaA1 LYS 36 HE2 0.00 0.06 -0.00 -0.04 2.99 3.01 3kaaA1 LYS 36 HE3 -0.08 -0.09 -0.02 -0.04 2.99 2.76 3kaaA1 GLY 37 H -0.22 0.78 0.26 -0.55 8.43 8.71 3kaaA1 GLY 37 HA2 0.02 -0.12 0.40 -0.51 4.01 3.81 3kaaA1 GLY 37 HA3 -0.01 0.15 0.73 -0.51 4.01 4.38 3kaaA1 PHE 38 H 0.39 0.04 0.08 -0.55 8.34 8.30 3kaaA1 PHE 38 HA -0.00 -0.03 0.29 -0.75 4.62 4.12 3kaaA1 PHE 38 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.13 3kaaA1 PHE 38 HB3 0.01 0.15 -0.13 -0.04 3.06 3.05 3kaaA1 PHE 38 HD2 -0.00 -0.02 0.04 -0.04 7.28 7.26 3kaaA1 PHE 38 HE2 0.01 -0.01 0.01 -0.04 7.38 7.36 3kaaA1 PHE 38 HZ 0.02 0.01 0.01 -0.04 7.32 7.31 3kaaA1 CYS 39 H -0.07 0.03 0.09 -0.55 8.50 8.01 3kaaA1 CYS 39 HA 0.01 0.09 0.54 -0.75 4.58 4.46 3kaaA1 CYS 39 HB2 -0.05 -0.04 0.08 -0.04 2.97 2.92 3kaaA1 CYS 39 HB3 -0.02 0.04 -0.14 -0.04 2.97 2.81 3kaaA1 PRO 40 HA 0.18 0.08 0.19 -0.51 4.44 4.38 3kaaA1 PRO 40 HB2 0.00 -0.61 0.23 -0.04 2.28 1.85 3kaaA1 PRO 40 HB3 0.09 0.06 0.06 -0.04 2.02 2.19 3kaaA1 PRO 40 HG2 -0.07 0.30 -0.10 -0.04 2.03 2.12 3kaaA1 PRO 40 HG3 -0.00 -0.03 0.07 -0.04 2.03 2.03 3kaaA1 PRO 40 HD2 -0.01 0.13 -0.06 -0.04 3.68 3.69 3kaaA1 PRO 40 HD3 -0.01 0.05 0.26 -0.04 3.65 3.91 3kaaA1 TRP 41 H 0.00 -0.03 0.13 -0.55 7.97 7.52 3kaaA1 TRP 41 HA -0.01 0.17 0.40 -0.75 4.62 4.43 3kaaA1 TRP 41 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.27 3kaaA1 TRP 41 HB3 -0.00 0.13 0.00 -0.04 3.23 3.32 3kaaA1 TRP 41 HD1 -0.00 -0.04 -0.15 -0.04 7.22 6.98 3kaaA1 TRP 41 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.12 3kaaA1 TRP 41 HE3 -0.01 -0.00 -0.06 -0.04 7.59 7.48 3kaaA1 TRP 41 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 3kaaA1 TRP 41 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.03 3kaaA1 TRP 41 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 3kaaA1 SER 42 H -0.41 0.10 0.10 -0.55 8.46 7.71 3kaaA1 SER 42 HA -0.16 0.06 0.40 -0.75 4.49 4.03 3kaaA1 SER 42 HB2 -0.50 0.06 -0.15 -0.04 3.95 3.32 3kaaA1 SER 42 HB3 -0.57 -0.01 0.04 -0.04 3.93 3.34 3kaaA1 GLN 43 H -0.14 0.09 0.00 -0.55 8.47 7.88 3kaaA1 GLN 43 HA -0.13 0.03 0.26 -0.75 4.36 3.77 3kaaA1 GLN 43 HB2 -0.19 0.33 0.08 -0.04 2.15 2.33 3kaaA1 GLN 43 HB3 -0.14 0.01 0.13 -0.04 2.02 1.98 3kaaA1 GLN 43 HG2 -0.14 -0.05 -0.12 -0.04 2.40 2.05 3kaaA1 GLN 43 HG3 -0.13 0.03 -0.06 -0.04 2.39 2.19 3kaaA1 GLN 43 HE21 -0.10 0.01 0.01 -0.04 6.97 6.85 3kaaA1 GLN 43 HE22 -0.12 0.06 0.04 -0.04 7.69 7.63 3kaaA1 CYS 44 H -0.11 0.14 0.05 -0.55 8.50 8.03 3kaaA1 CYS 44 HA -0.07 0.18 0.77 -0.75 4.58 4.70 3kaaA1 CYS 44 HB2 -0.08 -0.03 -0.09 -0.04 2.97 2.73 3kaaA1 CYS 44 HB3 -0.05 -0.00 -0.23 -0.04 2.97 2.65 3kaaA1 THR 45 H -0.04 0.24 0.03 -0.55 8.28 7.96 3kaaA1 THR 45 HA -0.05 0.03 0.22 -0.75 4.39 3.83 3kaaA1 THR 45 HB 0.01 -0.00 0.06 -0.04 4.32 4.34 3kaaA1 THR 45 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 3kaaA1 ASN 46 H -0.04 0.10 -0.28 -0.55 8.53 7.77 3kaaA1 ASN 46 HA -0.07 0.16 0.87 -0.75 4.76 4.97 3kaaA1 ASN 46 HB2 -0.05 0.23 0.21 -0.04 2.88 3.24 3kaaA1 ASN 46 HB3 -0.04 -0.05 0.06 -0.04 2.79 2.72 3kaaA1 ASN 46 HD21 -0.02 -0.09 -0.08 -0.04 7.03 6.80 3kaaA1 ASN 46 HD22 -0.04 0.55 0.06 -0.04 7.74 8.27 3kaaA1 GLU 47 H -0.15 0.21 -0.02 -0.55 8.60 8.10 3kaaA1 GLU 47 HA -0.04 0.13 0.37 -0.75 4.29 4.01 3kaaA1 GLU 47 HB2 -0.53 -0.01 0.07 -0.04 2.09 1.58 3kaaA1 GLU 47 HB3 -0.20 -0.02 -0.08 -0.04 1.99 1.66 3kaaA1 GLU 47 HG2 -0.11 -0.06 -0.07 -0.04 2.34 2.05 3kaaA1 GLU 47 HG3 -0.19 0.17 -0.01 -0.04 2.34 2.27 3kaaA1 LEU 48 H 0.05 0.69 0.47 -0.55 8.37 9.03 3kaaA1 LEU 48 HA -0.17 0.14 0.87 -0.75 4.35 4.44 3kaaA1 LEU 48 HB2 -0.16 -0.03 0.03 -0.04 1.64 1.44 3kaaA1 LEU 48 HB3 -1.06 -0.05 0.05 -0.04 1.64 0.54 3kaaA1 LEU 48 HG 0.02 0.08 0.05 -0.04 1.64 1.75 3kaaA1 LEU 48 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.01 3kaaA1 LEU 48 HD23 -0.13 0.02 -0.07 -0.04 0.89 0.66 3kaaA1 LEU 49 H 0.14 0.38 0.38 -0.55 8.37 8.73 3kaaA1 LEU 49 HA 0.15 0.28 0.72 -0.75 4.35 4.75 3kaaA1 LEU 49 HB2 0.04 0.04 -0.26 -0.04 1.64 1.42 3kaaA1 LEU 49 HB3 0.17 -0.05 -0.07 -0.04 1.64 1.65 3kaaA1 LEU 49 HG 0.07 0.06 0.19 -0.04 1.64 1.91 3kaaA1 LEU 49 HD13 0.04 0.00 -0.16 -0.04 0.93 0.78 3kaaA1 LEU 49 HD23 0.14 0.00 -0.17 -0.04 0.89 0.82 3kaaA1 ARG 50 H 0.13 0.32 0.31 -0.55 8.46 8.66 3kaaA1 ARG 50 HA 0.08 0.07 0.83 -0.75 4.34 4.58 3kaaA1 ARG 50 HB2 0.03 0.09 0.17 -0.04 1.90 2.16 3kaaA1 ARG 50 HB3 0.15 -0.04 -0.18 -0.04 1.80 1.68 3kaaA1 ARG 50 HG2 0.09 -0.54 -0.08 -0.04 1.67 1.09 3kaaA1 ARG 50 HG3 0.03 0.35 -0.22 -0.04 1.67 1.80 3kaaA1 ARG 50 HD2 0.11 -0.06 -0.09 -0.04 3.22 3.14 3kaaA1 ARG 50 HD3 0.03 0.06 -0.11 -0.04 3.22 3.17 3kaaA1 THR 51 H 0.02 0.44 0.23 -0.55 8.28 8.42 3kaaA1 THR 51 HA 0.04 0.15 0.86 -0.75 4.39 4.68 3kaaA1 THR 51 HB 0.03 0.10 -0.16 -0.04 4.32 4.26 3kaaA1 THR 51 HG23 0.08 -0.03 -0.20 -0.04 1.22 1.02 3kaaA1 ASP 52 H 0.02 0.67 -0.03 -0.55 8.40 8.51 3kaaA1 ASP 52 HA -0.01 0.04 0.66 -0.75 4.63 4.57 3kaaA1 ASP 52 HB2 0.01 0.08 0.09 -0.04 2.71 2.85 3kaaA1 ASP 52 HB3 0.01 0.47 0.33 -0.04 2.70 3.47 3kaaA1 GLU 53 H 0.00 0.07 0.10 -0.55 8.60 8.23 3kaaA1 GLU 53 HA 0.01 0.14 0.33 -0.75 4.29 4.02 3kaaA1 GLU 53 HB2 0.01 0.10 0.15 -0.04 2.09 2.31 3kaaA1 GLU 53 HB3 0.01 -0.01 0.11 -0.04 1.99 2.05 3kaaA1 GLU 53 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 3kaaA1 GLU 53 HG3 0.02 0.04 -0.12 -0.04 2.34 2.24 3kaaA1 ARG 54 H 0.03 0.07 -0.03 -0.55 8.46 7.98 3kaaA1 ARG 54 HA 0.03 -0.07 0.36 -0.75 4.34 3.90 3kaaA1 ARG 54 HB2 0.02 -0.06 -0.17 -0.04 1.90 1.64 3kaaA1 ARG 54 HB3 0.02 0.11 0.01 -0.04 1.80 1.90 3kaaA1 ARG 54 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 3kaaA1 ARG 54 HG3 0.02 0.01 -0.02 -0.04 1.67 1.63 3kaaA1 ARG 54 HD2 0.02 -0.02 0.07 -0.04 3.22 3.25 3kaaA1 ARG 54 HD3 0.02 0.03 0.03 -0.04 3.22 3.25 3kaaA1 ASN 55 H 0.04 -0.04 -0.01 -0.55 8.53 7.97 3kaaA1 ASN 55 HA 0.03 -0.05 0.34 -0.75 4.76 4.33 3kaaA1 ASN 55 HB2 0.02 0.26 -0.13 -0.04 2.88 2.99 3kaaA1 ASN 55 HB3 0.02 -0.11 0.13 -0.04 2.79 2.79 3kaaA1 ASN 55 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 3kaaA1 ASN 55 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 3kaaA1 VAL 56 H 0.03 0.04 0.16 -0.55 8.24 7.92 3kaaA1 VAL 56 HA 0.04 0.23 0.43 -0.75 4.13 4.07 3kaaA1 VAL 56 HB 0.01 0.01 0.01 -0.04 2.12 2.12 3kaaA1 VAL 56 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 3kaaA1 VAL 56 HG23 0.04 -0.02 0.06 -0.04 0.95 0.99 3kaaA1 THR 57 H 0.06 0.19 0.19 -0.55 8.28 8.17 3kaaA1 THR 57 HA 0.03 0.22 0.87 -0.75 4.39 4.75 3kaaA1 THR 57 HB 0.04 -0.02 -0.04 -0.04 4.32 4.27 3kaaA1 THR 57 HG23 0.02 0.03 -0.07 -0.04 1.22 1.15 3kaaA1 TYR 58 H 0.13 0.10 0.17 -0.55 8.29 8.14 3kaaA1 TYR 58 HA 0.00 0.21 0.73 -0.75 4.56 4.75 3kaaA1 TYR 58 HB2 -0.01 0.09 -0.01 -0.04 3.06 3.09 3kaaA1 TYR 58 HB3 -0.01 -0.05 0.03 -0.04 2.98 2.91 3kaaA1 TYR 58 HD2 -0.01 -0.02 -0.28 -0.04 7.15 6.80 3kaaA1 TYR 58 HE2 -0.03 0.11 -0.16 -0.04 6.85 6.73 3kaaA1 GLN 59 H -0.60 0.23 -0.04 -0.55 8.47 7.52 3kaaA1 GLN 59 HA -0.14 0.22 0.95 -0.75 4.36 4.63 3kaaA1 GLN 59 HB2 -0.07 0.07 0.17 -0.04 2.15 2.29 3kaaA1 GLN 59 HB3 -0.03 0.03 -0.09 -0.04 2.02 1.89 3kaaA1 GLN 59 HG2 -0.04 -0.05 -0.45 -0.04 2.40 1.82 3kaaA1 GLN 59 HG3 -0.13 0.04 -0.07 -0.04 2.39 2.19 3kaaA1 GLN 59 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 3kaaA1 GLN 59 HE22 -0.02 0.07 -0.15 -0.04 7.69 7.54 3kaaA1 LYS 60 H -0.55 0.25 0.07 -0.55 8.42 7.64 3kaaA1 LYS 60 HA -0.13 0.11 0.63 -0.75 4.32 4.18 3kaaA1 LYS 60 HB2 0.02 0.00 0.19 -0.04 1.87 2.04 3kaaA1 LYS 60 HB3 -0.10 -0.01 0.15 -0.04 1.79 1.80 3kaaA1 LYS 60 HG2 -0.00 0.15 0.02 -0.04 1.46 1.59 3kaaA1 LYS 60 HG3 0.18 -0.09 -0.02 -0.04 1.46 1.49 3kaaA1 LYS 60 HD2 0.14 -0.03 0.07 -0.04 1.69 1.83 3kaaA1 LYS 60 HD3 0.21 0.16 0.12 -0.04 1.68 2.13 3kaaA1 LYS 60 HE2 0.04 0.07 0.03 -0.04 2.99 3.09 3kaaA1 LYS 60 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.91 3kaaA1 SER 61 H -0.07 -0.42 -1.07 -0.55 8.46 6.34 3kaaA1 SER 61 HA 0.15 -0.08 0.39 -0.75 4.49 4.19 3kaaA1 SER 61 HB2 -0.01 0.05 0.07 -0.04 3.95 4.01 3kaaA1 SER 61 HB3 0.02 0.11 0.03 -0.04 3.93 4.05 3kaaA1 SER 62 H 0.06 0.01 0.08 -0.55 8.46 8.06 3kaaA1 SER 62 HA -0.01 0.05 0.38 -0.75 4.49 4.16 3kaaA1 SER 62 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.89 3kaaA1 SER 62 HB3 -0.00 0.16 0.23 -0.04 3.93 4.27 3kaaA1 ARG 63 H -0.10 0.19 0.19 -0.55 8.46 8.19 3kaaA1 ARG 63 HA -0.15 0.13 0.74 -0.75 4.34 4.29 3kaaA1 ARG 63 HB2 -0.77 -0.04 0.16 -0.04 1.90 1.20 3kaaA1 ARG 63 HB3 -0.36 0.08 0.16 -0.04 1.80 1.65 3kaaA1 ARG 63 HG2 -0.14 0.04 0.06 -0.04 1.67 1.60 3kaaA1 ARG 63 HG3 -0.13 -0.03 0.12 -0.04 1.67 1.59 3kaaA1 ARG 63 HD2 -0.09 -0.01 0.05 -0.04 3.22 3.13 3kaaA1 ARG 63 HD3 -0.20 -0.03 0.06 -0.04 3.22 3.00 3kaaA1 TYR 64 H -0.11 -0.00 0.11 -0.55 8.29 7.74 3kaaA1 TYR 64 HA -0.11 0.38 0.75 -0.75 4.56 4.82 3kaaA1 TYR 64 HB2 -0.04 -0.03 0.04 -0.04 3.06 2.99 3kaaA1 TYR 64 HB3 -0.11 0.01 -0.02 -0.04 2.98 2.82 3kaaA1 TYR 64 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.01 3kaaA1 TYR 64 HE2 0.05 0.04 -0.03 -0.04 6.85 6.87 3kaaA1 GLN 65 H -0.06 0.52 0.42 -0.55 8.47 8.81 3kaaA1 GLN 65 HA 0.00 0.09 0.62 -0.75 4.36 4.32 3kaaA1 GLN 65 HB2 -0.04 0.03 -0.11 -0.04 2.15 1.99 3kaaA1 GLN 65 HB3 -0.02 -0.01 -0.13 -0.04 2.02 1.82 3kaaA1 GLN 65 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 3kaaA1 GLN 65 HG3 -0.02 0.10 -0.50 -0.04 2.39 1.93 3kaaA1 GLN 65 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.82 3kaaA1 GLN 65 HE22 -0.02 0.09 -0.08 -0.04 7.69 7.64 3kaaA1 LEU 66 H 0.01 0.18 0.05 -0.55 8.37 8.06 3kaaA1 LEU 66 HA -0.03 0.44 0.91 -0.75 4.35 4.92 3kaaA1 LEU 66 HB2 0.04 -0.08 0.17 -0.04 1.64 1.73 3kaaA1 LEU 66 HB3 0.05 0.11 0.03 -0.04 1.64 1.80 3kaaA1 LEU 66 HG 0.15 0.12 -0.31 -0.04 1.64 1.56 3kaaA1 LEU 66 HD13 0.06 0.01 -0.36 -0.04 0.93 0.60 3kaaA1 LEU 66 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.90 3kaaA1 LYS 67 H 0.00 0.26 -0.11 -0.55 8.42 8.02 3kaaA1 LYS 67 HA 0.01 0.07 0.19 -0.75 4.32 3.84 3kaaA1 LYS 67 HB2 0.03 -0.00 -0.05 -0.04 1.87 1.80 3kaaA1 LYS 67 HB3 0.09 -0.01 -0.11 -0.04 1.79 1.72 3kaaA1 LYS 67 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 3kaaA1 LYS 67 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 3kaaA1 LYS 67 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.57 3kaaA1 LYS 67 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 3kaaA1 LYS 67 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3kaaA1 LYS 67 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 3kaaA1 GLY 68 H 0.05 0.05 -0.35 -0.55 8.43 7.64 3kaaA1 GLY 68 HA2 0.04 0.12 0.69 -0.51 4.01 4.35 3kaaA1 GLY 68 HA3 0.05 -0.05 0.20 -0.51 4.01 3.70 3kaaA1 ASP 69 H 0.02 0.09 0.11 -0.55 8.40 8.07 3kaaA1 ASP 69 HA 0.02 0.14 0.67 -0.75 4.63 4.70 3kaaA1 ASP 69 HB2 0.01 0.06 0.10 -0.04 2.71 2.84 3kaaA1 ASP 69 HB3 -0.00 -0.03 0.08 -0.04 2.70 2.71 3kaaA1 LEU 70 H 0.02 0.17 0.21 -0.55 8.37 8.23 3kaaA1 LEU 70 HA 0.02 0.34 0.29 -0.75 4.35 4.25 3kaaA1 LEU 70 HB2 0.07 0.00 0.01 -0.04 1.64 1.68 3kaaA1 LEU 70 HB3 0.05 0.11 0.12 -0.04 1.64 1.88 3kaaA1 LEU 70 HG 0.04 0.03 -0.17 -0.04 1.64 1.49 3kaaA1 LEU 70 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 3kaaA1 LEU 70 HD23 0.03 -0.02 0.12 -0.04 0.89 0.98 3kaaA1 ASN 71 H 0.01 0.10 -0.10 -0.55 8.53 8.00 3kaaA1 ASN 71 HA 0.03 0.11 0.32 -0.75 4.76 4.47 3kaaA1 ASN 71 HB2 0.02 0.08 0.18 -0.04 2.88 3.11 3kaaA1 ASN 71 HB3 0.02 -0.03 0.10 -0.04 2.79 2.84 3kaaA1 ASN 71 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 3kaaA1 ASN 71 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3kaaA1 LYS 72 H -0.05 0.12 -0.87 -0.55 8.42 7.07 3kaaA1 LYS 72 HA -0.05 0.24 0.80 -0.75 4.32 4.56 3kaaA1 LYS 72 HB2 -0.03 -0.05 -0.06 -0.04 1.87 1.69 3kaaA1 LYS 72 HB3 -0.05 -0.01 0.10 -0.04 1.79 1.79 3kaaA1 LYS 72 HG2 -0.02 0.09 0.12 -0.04 1.46 1.61 3kaaA1 LYS 72 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 3kaaA1 LYS 72 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 3kaaA1 LYS 72 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 3kaaA1 LYS 72 HE2 -0.01 0.05 0.04 -0.04 2.99 3.03 3kaaA1 LYS 72 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 3kaaA1 GLY 73 H -0.18 0.49 0.05 -0.55 8.43 8.23 3kaaA1 GLY 73 HA2 -1.25 0.02 0.32 -0.51 4.01 2.59 3kaaA1 GLY 73 HA3 -0.64 0.39 0.82 -0.51 4.01 4.07 3kaaA1 ASP 74 H -0.10 0.19 -0.12 -0.55 8.40 7.83 3kaaA1 ASP 74 HA -0.02 0.11 0.83 -0.75 4.63 4.80 3kaaA1 ASP 74 HB2 -0.01 0.03 0.00 -0.04 2.71 2.69 3kaaA1 ASP 74 HB3 0.00 0.19 0.04 -0.04 2.70 2.89 3kaaA1 VAL 75 H 0.08 0.55 0.24 -0.55 8.24 8.55 3kaaA1 VAL 75 HA 0.13 0.17 0.78 -0.75 4.13 4.46 3kaaA1 VAL 75 HB 0.25 -0.07 0.06 -0.04 2.12 2.31 3kaaA1 VAL 75 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.84 3kaaA1 VAL 75 HG23 0.11 0.01 -0.15 -0.04 0.95 0.88 3kaaA1 SER 76 H 0.09 -0.02 -0.22 -0.55 8.46 7.76 3kaaA1 SER 76 HA 0.19 0.14 0.50 -0.75 4.49 4.56 3kaaA1 SER 76 HB2 0.02 -0.10 0.00 -0.04 3.95 3.84 3kaaA1 SER 76 HB3 -0.39 0.12 -0.15 -0.04 3.93 3.48 3kaaA1 LEU 77 H -0.35 0.40 0.28 -0.55 8.37 8.15 3kaaA1 LEU 77 HA -0.47 0.24 0.72 -0.75 4.35 4.08 3kaaA1 LEU 77 HB2 -3.10 0.02 0.06 -0.04 1.64 -1.42 3kaaA1 LEU 77 HB3 -1.79 -0.03 0.08 -0.04 1.64 -0.14 3kaaA1 LEU 77 HG -0.60 0.01 -0.25 -0.04 1.64 0.75 3kaaA1 LEU 77 HD13 -0.45 0.03 -0.03 -0.04 0.93 0.43 3kaaA1 LEU 77 HD23 -0.86 -0.02 -0.13 -0.04 0.89 -0.15 3kaaA1 ILE 78 H -0.26 0.50 0.41 -0.55 8.25 8.35 3kaaA1 ILE 78 HA -0.17 0.32 0.90 -0.75 4.18 4.47 3kaaA1 ILE 78 HB 0.01 -0.05 -0.11 -0.04 1.89 1.70 3kaaA1 ILE 78 HG12 -0.02 -0.05 -0.12 -0.04 1.49 1.25 3kaaA1 ILE 78 HG13 -0.06 0.02 -0.20 -0.04 1.21 0.93 3kaaA1 ILE 78 HG23 -0.06 0.08 -0.07 -0.04 0.93 0.84 3kaaA1 ILE 78 HD13 0.05 0.07 -0.08 -0.04 0.88 0.88 3kaaA1 ILE 79 H -0.14 0.62 0.21 -0.55 8.25 8.39 3kaaA1 ILE 79 HA -0.22 0.24 0.87 -0.75 4.18 4.31 3kaaA1 ILE 79 HB -0.15 -0.12 0.03 -0.04 1.89 1.61 3kaaA1 ILE 79 HG12 -0.05 0.03 -0.32 -0.04 1.49 1.10 3kaaA1 ILE 79 HG13 -0.27 -0.06 -0.40 -0.04 1.21 0.44 3kaaA1 ILE 79 HG23 -0.28 0.03 -0.18 -0.04 0.93 0.46 3kaaA1 ILE 79 HD13 -0.27 0.00 -0.16 -0.04 0.88 0.41 3kaaA1 LYS 80 H -0.20 0.28 0.14 -0.55 8.42 8.08 3kaaA1 LYS 80 HA -0.08 0.02 0.61 -0.75 4.32 4.11 3kaaA1 LYS 80 HB2 -0.11 -0.01 0.19 -0.04 1.87 1.90 3kaaA1 LYS 80 HB3 -0.07 -0.01 0.03 -0.04 1.79 1.70 3kaaA1 LYS 80 HG2 -0.06 -0.06 -0.06 -0.04 1.46 1.24 3kaaA1 LYS 80 HG3 -0.09 0.11 -0.04 -0.04 1.46 1.40 3kaaA1 LYS 80 HD2 -0.07 0.15 0.08 -0.04 1.69 1.81 3kaaA1 LYS 80 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.55 3kaaA1 LYS 80 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 3kaaA1 LYS 80 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.83 3kaaA1 ASN 81 H -0.05 0.08 -0.03 -0.55 8.53 7.98 3kaaA1 ASN 81 HA -0.04 0.19 0.12 -0.75 4.76 4.28 3kaaA1 ASN 81 HB2 -0.04 0.01 0.05 -0.04 2.88 2.85 3kaaA1 ASN 81 HB3 -0.05 0.05 0.07 -0.04 2.79 2.82 3kaaA1 ASN 81 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.94 3kaaA1 ASN 81 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 3kaaA1 VAL 82 H -0.02 0.46 -0.01 -0.55 8.24 8.12 3kaaA1 VAL 82 HA -0.02 0.14 0.67 -0.75 4.13 4.17 3kaaA1 VAL 82 HB 0.02 0.07 -0.13 -0.04 2.12 2.05 3kaaA1 VAL 82 HG13 -0.04 0.03 -0.18 -0.04 0.97 0.74 3kaaA1 VAL 82 HG23 0.00 0.03 -0.20 -0.04 0.95 0.74 3kaaA1 THR 83 H 0.02 0.16 0.14 -0.55 8.28 8.05 3kaaA1 THR 83 HA 0.02 0.19 0.82 -0.75 4.39 4.67 3kaaA1 THR 83 HB 0.04 -0.13 0.12 -0.04 4.32 4.31 3kaaA1 THR 83 HG23 0.02 -0.08 0.15 -0.04 1.22 1.27 3kaaA1 LEU 84 H 0.03 0.20 0.14 -0.55 8.37 8.19 3kaaA1 LEU 84 HA 0.04 0.12 0.50 -0.75 4.35 4.26 3kaaA1 LEU 84 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 3kaaA1 LEU 84 HB3 -0.08 0.08 0.08 -0.04 1.64 1.67 3kaaA1 LEU 84 HG -0.01 -0.08 0.02 -0.04 1.64 1.53 3kaaA1 LEU 84 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 3kaaA1 LEU 84 HD23 -0.05 0.02 -0.07 -0.04 0.89 0.74 3kaaA1 ASP 85 H 0.08 -0.01 -0.19 -0.55 8.40 7.73 3kaaA1 ASP 85 HA 0.15 0.14 0.45 -0.75 4.63 4.62 3kaaA1 ASP 85 HB2 0.08 0.08 0.00 -0.04 2.71 2.84 3kaaA1 ASP 85 HB3 0.07 0.01 0.09 -0.04 2.70 2.82 3kaaA1 ASP 86 H 0.13 0.12 -0.46 -0.55 8.40 7.64 3kaaA1 ASP 86 HA 0.21 0.12 0.29 -0.75 4.63 4.49 3kaaA1 ASP 86 HB2 0.11 0.05 -0.08 -0.04 2.71 2.75 3kaaA1 ASP 86 HB3 0.18 -0.01 0.02 -0.04 2.70 2.85 3kaaA1 HIS 87 H 0.32 0.26 -0.69 -0.55 8.41 7.76 3kaaA1 HIS 87 HA 0.17 0.05 0.49 -0.75 4.63 4.59 3kaaA1 HIS 87 HB2 0.09 -0.10 0.19 -0.04 3.26 3.40 3kaaA1 HIS 87 HB3 0.07 -0.06 0.12 -0.04 3.20 3.30 3kaaA1 HIS 87 HD2 0.07 -0.00 0.00 -0.04 6.97 6.99 3kaaA1 HIS 87 HE1 0.03 -0.06 0.00 -0.04 7.75 7.68 3kaaA1 GLY 88 H 0.14 0.64 0.43 -0.55 8.43 9.09 3kaaA1 GLY 88 HA2 -0.12 -0.02 0.33 -0.51 4.01 3.69 3kaaA1 GLY 88 HA3 -0.21 0.18 0.88 -0.51 4.01 4.35 3kaaA1 THR 89 H -0.01 0.10 0.21 -0.55 8.28 8.03 3kaaA1 THR 89 HA 0.13 0.24 0.96 -0.75 4.39 4.97 3kaaA1 THR 89 HB 0.20 -0.16 0.03 -0.04 4.32 4.36 3kaaA1 THR 89 HG23 -0.19 0.05 -0.09 -0.04 1.22 0.95 3kaaA1 TYR 90 H 0.22 0.74 0.40 -0.55 8.29 9.10 3kaaA1 TYR 90 HA 0.13 0.15 0.86 -0.75 4.56 4.94 3kaaA1 TYR 90 HB2 0.20 0.06 -0.01 -0.04 3.06 3.28 3kaaA1 TYR 90 HB3 0.45 -0.10 -0.02 -0.04 2.98 3.26 3kaaA1 TYR 90 HD2 0.14 -0.02 -0.26 -0.04 7.15 6.97 3kaaA1 TYR 90 HE2 0.06 0.08 -0.11 -0.04 6.85 6.84 3kaaA1 CYS 91 H 0.38 0.07 0.06 -0.55 8.50 8.45 3kaaA1 CYS 91 HA -0.09 0.44 1.11 -0.75 4.58 5.29 3kaaA1 CYS 91 HB2 -0.05 0.00 -0.20 -0.04 2.97 2.69 3kaaA1 CYS 91 HB3 -0.01 0.25 0.07 -0.04 2.97 3.24 3kaaA1 CYS 92 H -0.51 0.43 0.26 -0.55 8.50 8.14 3kaaA1 CYS 92 HA -1.25 0.19 0.94 -0.75 4.58 3.70 3kaaA1 CYS 92 HB2 -2.36 -0.01 0.05 -0.04 2.97 0.61 3kaaA1 CYS 92 HB3 -0.64 0.02 0.19 -0.04 2.97 2.51 3kaaA1 ARG 93 H -0.40 0.59 0.21 -0.55 8.46 8.30 3kaaA1 ARG 93 HA -0.22 0.27 0.80 -0.75 4.34 4.44 3kaaA1 ARG 93 HB2 -0.17 0.01 -0.17 -0.04 1.90 1.54 3kaaA1 ARG 93 HB3 -0.19 -0.05 0.06 -0.04 1.80 1.59 3kaaA1 ARG 93 HG2 -0.17 0.00 -0.56 -0.04 1.67 0.91 3kaaA1 ARG 93 HG3 -0.12 0.03 -0.29 -0.04 1.67 1.25 3kaaA1 ARG 93 HD2 -0.11 0.08 -0.30 -0.04 3.22 2.85 3kaaA1 ARG 93 HD3 -0.13 -0.04 -0.22 -0.04 3.22 2.79 3kaaA1 ILE 94 H -0.25 0.50 0.04 -0.55 8.25 8.00 3kaaA1 ILE 94 HA -0.38 0.15 0.71 -0.75 4.18 3.91 3kaaA1 ILE 94 HB -0.44 -0.11 0.21 -0.04 1.89 1.50 3kaaA1 ILE 94 HG12 -0.20 0.07 -0.13 -0.04 1.49 1.20 3kaaA1 ILE 94 HG13 -0.12 0.01 -0.11 -0.04 1.21 0.96 3kaaA1 ILE 94 HG23 -1.16 0.00 -0.23 -0.04 0.93 -0.50 3kaaA1 ILE 94 HD13 -0.19 0.00 -0.21 -0.04 0.88 0.44 3kaaA1 GLN 95 H -0.33 0.84 0.29 -0.55 8.47 8.72 3kaaA1 GLN 95 HA -0.21 -0.06 0.57 -0.75 4.36 3.90 3kaaA1 GLN 95 HB2 -0.16 0.15 0.14 -0.04 2.15 2.23 3kaaA1 GLN 95 HB3 -0.12 -0.02 -0.02 -0.04 2.02 1.82 3kaaA1 GLN 95 HG2 -0.14 -0.09 -0.18 -0.04 2.40 1.95 3kaaA1 GLN 95 HG3 -0.18 0.10 -0.16 -0.04 2.39 2.11 3kaaA1 GLN 95 HE21 -0.10 -0.02 -0.05 -0.04 6.97 6.76 3kaaA1 GLN 95 HE22 -0.12 -0.10 -0.09 -0.04 7.69 7.34 3kaaA1 PHE 96 H -0.16 -0.01 0.17 -0.55 8.34 7.79 3kaaA1 PHE 96 HA -0.10 0.15 0.54 -0.75 4.62 4.47 3kaaA1 PHE 96 HB2 -0.06 -0.19 0.01 -0.04 3.15 2.88 3kaaA1 PHE 96 HB3 -0.05 0.13 -0.02 -0.04 3.06 3.07 3kaaA1 PHE 96 HD2 -0.08 -0.06 -0.06 -0.04 7.28 7.04 3kaaA1 PHE 96 HE2 -0.09 0.03 -0.06 -0.04 7.38 7.21 3kaaA1 PHE 96 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 3kaaA1 PRO 97 HA 0.01 0.01 0.48 -0.51 4.44 4.44 3kaaA1 PRO 97 HB2 0.03 -0.01 0.15 -0.04 2.28 2.41 3kaaA1 PRO 97 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3kaaA1 PRO 97 HG2 0.04 0.02 0.09 -0.04 2.03 2.14 3kaaA1 PRO 97 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 3kaaA1 PRO 97 HD2 0.17 0.05 0.19 -0.04 3.68 4.05 3kaaA1 PRO 97 HD3 0.06 0.22 0.24 -0.04 3.65 4.13 3kaaA1 GLY 98 H 0.01 0.18 0.28 -0.55 8.43 8.35 3kaaA1 GLY 98 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 3kaaA1 GLY 98 HA3 0.02 0.19 0.82 -0.51 4.01 4.53 3kaaA1 LEU 99 H 0.01 0.26 0.19 -0.55 8.37 8.29 3kaaA1 LEU 99 HA 0.01 0.15 0.85 -0.75 4.35 4.61 3kaaA1 LEU 99 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 3kaaA1 LEU 99 HB3 0.03 0.04 0.02 -0.04 1.64 1.69 3kaaA1 LEU 99 HG 0.01 0.02 0.02 -0.04 1.64 1.66 3kaaA1 LEU 99 HD13 -0.00 0.03 -0.25 -0.04 0.93 0.66 3kaaA1 LEU 99 HD23 0.02 0.00 -0.02 -0.04 0.89 0.84 3kaaA1 MET 100 H 0.03 0.18 0.11 -0.55 8.47 8.24 3kaaA1 MET 100 HA 0.04 0.07 0.29 -0.75 4.52 4.17 3kaaA1 MET 100 HB2 0.02 0.15 0.10 -0.04 2.15 2.38 3kaaA1 MET 100 HB3 0.03 0.02 0.16 -0.04 2.03 2.20 3kaaA1 MET 100 HG2 0.04 -0.22 -0.44 -0.04 2.63 1.97 3kaaA1 MET 100 HG3 0.03 0.02 -0.14 -0.04 2.56 2.43 3kaaA1 MET 100 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 3kaaA1 ASN 101 H 0.05 -0.03 -0.53 -0.55 8.53 7.49 3kaaA1 ASN 101 HA 0.04 0.20 0.76 -0.75 4.76 5.01 3kaaA1 ASN 101 HB2 0.20 -0.14 0.04 -0.04 2.88 2.94 3kaaA1 ASN 101 HB3 0.19 0.00 -0.02 -0.04 2.79 2.92 3kaaA1 ASN 101 HD21 0.03 0.08 -0.16 -0.04 7.03 6.93 3kaaA1 ASN 101 HD22 0.10 0.07 -0.62 -0.04 7.74 7.25 3kaaA1 ASP 102 H 0.26 0.01 0.08 -0.55 8.40 8.19 3kaaA1 ASP 102 HA -0.07 0.38 0.51 -0.75 4.63 4.71 3kaaA1 ASP 102 HB2 0.01 0.09 -0.19 -0.04 2.71 2.58 3kaaA1 ASP 102 HB3 -0.06 -0.01 -0.18 -0.04 2.70 2.41 3kaaA1 LYS 103 H -0.10 0.27 0.18 -0.55 8.42 8.22 3kaaA1 LYS 103 HA 0.06 0.19 0.74 -0.75 4.32 4.56 3kaaA1 LYS 103 HB2 0.28 -0.02 0.11 -0.04 1.87 2.20 3kaaA1 LYS 103 HB3 -0.04 -0.10 0.24 -0.04 1.79 1.85 3kaaA1 LYS 103 HG2 0.09 -0.04 0.03 -0.04 1.46 1.50 3kaaA1 LYS 103 HG3 0.01 0.05 -0.12 -0.04 1.46 1.36 3kaaA1 LYS 103 HD2 0.05 0.09 0.10 -0.04 1.69 1.88 3kaaA1 LYS 103 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 3kaaA1 LYS 103 HE2 0.04 -0.06 0.01 -0.04 2.99 2.95 3kaaA1 LYS 103 HE3 0.02 0.06 -0.00 -0.04 2.99 3.03 3kaaA1 LYS 104 H -0.02 0.35 0.19 -0.55 8.42 8.38 3kaaA1 LYS 104 HA -0.11 0.02 0.48 -0.75 4.32 3.96 3kaaA1 LYS 104 HB2 -0.03 0.01 0.07 -0.04 1.87 1.87 3kaaA1 LYS 104 HB3 -0.06 -0.05 -0.04 -0.04 1.79 1.59 3kaaA1 LYS 104 HG2 -0.05 -0.08 -0.16 -0.04 1.46 1.13 3kaaA1 LYS 104 HG3 -0.02 0.21 -0.03 -0.04 1.46 1.58 3kaaA1 LYS 104 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 3kaaA1 LYS 104 HD3 -0.00 -0.00 -0.14 -0.04 1.68 1.49 3kaaA1 LYS 104 HE2 0.03 0.05 -0.09 -0.04 2.99 2.94 3kaaA1 LYS 104 HE3 0.05 0.05 -0.11 -0.04 2.99 2.95 3kaaA1 LEU 105 H -0.14 0.20 0.10 -0.55 8.37 7.98 3kaaA1 LEU 105 HA -0.06 0.12 0.77 -0.75 4.35 4.43 3kaaA1 LEU 105 HB2 -0.07 0.09 -0.07 -0.04 1.64 1.55 3kaaA1 LEU 105 HB3 -0.18 0.04 0.23 -0.04 1.64 1.69 3kaaA1 LEU 105 HG -0.03 -0.10 -0.22 -0.04 1.64 1.25 3kaaA1 LEU 105 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 3kaaA1 LEU 105 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 3kaaA1 GLU 106 H -0.07 0.19 0.09 -0.55 8.60 8.27 3kaaA1 GLU 106 HA -0.06 0.44 1.09 -0.75 4.29 5.01 3kaaA1 GLU 106 HB2 -0.17 -0.01 0.21 -0.04 2.09 2.08 3kaaA1 GLU 106 HB3 -0.25 -0.00 0.05 -0.04 1.99 1.75 3kaaA1 GLU 106 HG2 -0.22 0.02 0.02 -0.04 2.34 2.13 3kaaA1 GLU 106 HG3 -0.16 -0.03 -0.04 -0.04 2.34 2.06 3kaaA1 LEU 107 H 0.13 0.39 0.17 -0.55 8.37 8.51 3kaaA1 LEU 107 HA 0.15 0.17 0.91 -0.75 4.35 4.83 3kaaA1 LEU 107 HB2 0.28 -0.09 0.00 -0.04 1.64 1.79 3kaaA1 LEU 107 HB3 0.20 0.04 -0.01 -0.04 1.64 1.84 3kaaA1 LEU 107 HG 0.12 -0.03 -0.22 -0.04 1.64 1.46 3kaaA1 LEU 107 HD13 0.28 0.06 -0.09 -0.04 0.93 1.13 3kaaA1 LEU 107 HD23 0.20 0.03 -0.03 -0.04 0.89 1.04 3kaaA1 LYS 108 H 0.20 0.19 0.22 -0.55 8.42 8.48 3kaaA1 LYS 108 HA 0.20 0.24 1.10 -0.75 4.32 5.11 3kaaA1 LYS 108 HB2 0.10 -0.01 0.03 -0.04 1.87 1.95 3kaaA1 LYS 108 HB3 0.13 0.01 0.09 -0.04 1.79 1.98 3kaaA1 LYS 108 HG2 0.14 0.04 -0.15 -0.04 1.46 1.45 3kaaA1 LYS 108 HG3 0.14 -0.03 -0.09 -0.04 1.46 1.43 3kaaA1 LYS 108 HD2 0.10 -0.02 -0.04 -0.04 1.69 1.69 3kaaA1 LYS 108 HD3 0.09 0.05 -0.05 -0.04 1.68 1.73 3kaaA1 LYS 108 HE2 0.13 -0.05 -0.06 -0.04 2.99 2.97 3kaaA1 LYS 108 HE3 0.10 -0.00 -0.04 -0.04 2.99 3.00 3kaaA1 LEU 109 H 0.24 0.85 0.40 -0.55 8.37 9.31 3kaaA1 LEU 109 HA 0.21 0.17 1.01 -0.75 4.35 4.99 3kaaA1 LEU 109 HB2 0.09 -0.03 -0.16 -0.04 1.64 1.50 3kaaA1 LEU 109 HB3 0.32 0.07 0.13 -0.04 1.64 2.12 3kaaA1 LEU 109 HG 0.14 -0.07 -0.33 -0.04 1.64 1.34 3kaaA1 LEU 109 HD13 0.05 0.02 -0.09 -0.04 0.93 0.87 3kaaA1 LEU 109 HD23 -0.03 0.08 -0.16 -0.04 0.89 0.73 3kaaA1 ASP 110 H 0.16 0.79 0.21 -0.55 8.40 9.01 3kaaA1 ASP 110 HA 0.20 0.06 0.97 -0.75 4.63 5.11 3kaaA1 ASP 110 HB2 0.10 0.08 0.01 -0.04 2.71 2.85 3kaaA1 ASP 110 HB3 0.09 0.04 -0.02 -0.04 2.70 2.76 3kaaA1 ILE 111 H 0.14 0.10 0.08 -0.55 8.25 8.01 3kaaA1 ILE 111 HA 0.06 0.15 0.47 -0.75 4.18 4.11 3kaaA1 ILE 111 HB 0.02 -0.01 0.01 -0.04 1.89 1.86 3kaaA1 ILE 111 HG12 0.18 -0.04 -0.09 -0.04 1.49 1.50 3kaaA1 ILE 111 HG13 0.10 0.20 -0.04 -0.04 1.21 1.43 3kaaA1 ILE 111 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 3kaaA1 ILE 111 HD13 0.08 -0.02 -0.32 -0.04 0.88 0.58 3kaaA1 LYS 112 H 0.03 0.30 0.31 -0.55 8.42 8.51 3kaaA1 LYS 112 HA 0.01 0.16 0.48 -0.75 4.32 4.21 3kaaA1 LYS 112 HB2 0.03 0.14 -0.32 -0.04 1.87 1.68 3kaaA1 LYS 112 HB3 0.02 0.01 -0.11 -0.04 1.79 1.67 3kaaA1 LYS 112 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 3kaaA1 LYS 112 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 3kaaA1 LYS 112 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 3kaaA1 LYS 112 HD3 0.01 -0.07 0.05 -0.04 1.68 1.62 3kaaA1 LYS 112 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 3kaaA1 LYS 112 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97