============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 24 1.000 -5.786 -14.962 8.997 -99.200 -91.000 TYR 29 0.840 -6.845 -3.857 8.204 -99.200 -91.000 HIS 30 0.900 -1.225 -8.748 11.724 -99.200 -91.000 PHE 48 1.000 -18.476 15.662 1.995 -99.200 -91.000 PHE 72 1.000 -8.187 -0.248 5.085 -99.200 -91.000 PHE 84 1.000 7.079 -9.051 1.900 -99.200 -91.000 TYR 121 0.840 1.856 -4.798 11.209 -99.200 -91.000 PHE 125 1.000 -0.052 -14.220 -0.104 -99.200 -91.000 HIS 128 0.900 -1.849 -20.390 5.733 -99.200 -91.000 HIS 135 0.900 8.767 -23.361 7.194 -99.200 -91.000 HIS 136 0.900 11.132 -29.744 7.613 -99.200 -91.000 HIS 137 0.900 10.308 -33.580 0.712 -99.200 -91.000 HIS 138 0.900 16.372 -32.907 -2.190 -99.200 -91.000 HIS 139 0.900 14.852 -25.463 1.889 -99.200 -91.000 HIS 140 0.900 19.224 -29.730 -1.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnkA4 MET 1 HA 0.01 -0.10 0.24 -0.75 4.52 3.92 2jnkA4 MET 1 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2jnkA4 MET 1 HB3 0.01 0.01 0.16 -0.04 2.03 2.17 2jnkA4 MET 1 HG2 0.01 -0.05 -0.04 -0.04 2.63 2.51 2jnkA4 MET 1 HG3 0.01 0.00 0.04 -0.04 2.56 2.58 2jnkA4 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.07 2jnkA4 ASP 2 H 0.02 0.11 0.14 -0.55 8.40 8.13 2jnkA4 ASP 2 HA 0.02 0.03 0.41 -0.75 4.63 4.33 2jnkA4 ASP 2 HB2 0.01 0.18 -0.41 -0.04 2.71 2.45 2jnkA4 ASP 2 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 2jnkA4 LYS 3 H 0.05 0.13 0.22 -0.55 8.42 8.27 2jnkA4 LYS 3 HA 0.07 0.20 0.85 -0.75 4.32 4.69 2jnkA4 LYS 3 HB2 0.15 0.03 0.19 -0.04 1.87 2.20 2jnkA4 LYS 3 HB3 0.06 0.28 0.17 -0.04 1.79 2.26 2jnkA4 LYS 3 HG2 0.04 -0.17 0.19 -0.04 1.46 1.47 2jnkA4 LYS 3 HG3 0.09 -0.04 0.02 -0.04 1.46 1.49 2jnkA4 LYS 3 HD2 0.00 0.07 0.08 -0.04 1.69 1.80 2jnkA4 LYS 3 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.65 2jnkA4 LYS 3 HE2 -0.07 -0.08 0.16 -0.04 2.99 2.96 2jnkA4 LYS 3 HE3 -0.00 -0.04 0.14 -0.04 2.99 3.05 2jnkA4 THR 4 H 0.07 0.10 -0.02 -0.55 8.28 7.88 2jnkA4 THR 4 HA 0.15 0.10 0.42 -0.75 4.39 4.31 2jnkA4 THR 4 HB 0.03 0.02 0.02 -0.04 4.32 4.35 2jnkA4 THR 4 HG23 0.01 0.02 -0.12 -0.04 1.22 1.09 2jnkA4 ASN 5 H 0.02 0.15 -0.40 -0.55 8.53 7.75 2jnkA4 ASN 5 HA -0.03 0.09 0.24 -0.75 4.76 4.30 2jnkA4 ASN 5 HB2 0.00 0.06 -0.02 -0.04 2.88 2.89 2jnkA4 ASN 5 HB3 -0.01 0.03 -0.14 -0.04 2.79 2.62 2jnkA4 ASN 5 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 2jnkA4 ASN 5 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.71 2jnkA4 LEU 6 H -0.01 0.35 -0.72 -0.55 8.37 7.44 2jnkA4 LEU 6 HA -0.10 0.12 0.59 -0.75 4.35 4.21 2jnkA4 LEU 6 HB2 0.08 0.29 0.19 -0.04 1.64 2.16 2jnkA4 LEU 6 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 2jnkA4 LEU 6 HG -0.01 0.01 -0.12 -0.04 1.64 1.47 2jnkA4 LEU 6 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 2jnkA4 LEU 6 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 2jnkA4 GLY 7 H -0.53 0.35 0.15 -0.55 8.43 7.85 2jnkA4 GLY 7 HA2 -1.45 -0.03 0.40 -0.51 4.01 2.43 2jnkA4 GLY 7 HA3 -1.49 0.11 0.37 -0.51 4.01 2.49 2jnkA4 GLU 8 H -0.23 0.55 -0.69 -0.55 8.60 7.68 2jnkA4 GLU 8 HA -0.12 0.08 0.56 -0.75 4.29 4.05 2jnkA4 GLU 8 HB2 -0.08 0.10 -0.13 -0.04 2.09 1.95 2jnkA4 GLU 8 HB3 -0.07 0.07 -0.12 -0.04 1.99 1.83 2jnkA4 GLU 8 HG2 -0.06 0.00 0.06 -0.04 2.34 2.31 2jnkA4 GLU 8 HG3 -0.04 -0.03 -0.06 -0.04 2.34 2.17 2jnkA4 LEU 9 H -0.16 0.36 -0.14 -0.55 8.37 7.88 2jnkA4 LEU 9 HA -0.08 0.15 0.85 -0.75 4.35 4.52 2jnkA4 LEU 9 HB2 -0.08 0.04 0.23 -0.04 1.64 1.78 2jnkA4 LEU 9 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 2jnkA4 LEU 9 HG -0.06 0.17 0.04 -0.04 1.64 1.76 2jnkA4 LEU 9 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.62 2jnkA4 LEU 9 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2jnkA4 ILE 10 H -0.21 0.93 0.17 -0.55 8.25 8.59 2jnkA4 ILE 10 HA -0.10 0.09 0.75 -0.75 4.18 4.17 2jnkA4 ILE 10 HB -0.09 -0.06 0.05 -0.04 1.89 1.76 2jnkA4 ILE 10 HG12 -0.44 0.13 0.05 -0.04 1.49 1.18 2jnkA4 ILE 10 HG13 -0.23 0.07 -0.08 -0.04 1.21 0.93 2jnkA4 ILE 10 HG23 -0.09 0.01 -0.03 -0.04 0.93 0.78 2jnkA4 ILE 10 HD13 -0.33 -0.02 -0.16 -0.04 0.88 0.32 2jnkA4 ASN 11 H -0.21 0.36 -0.04 -0.55 8.53 8.09 2jnkA4 ASN 11 HA -0.08 0.02 0.33 -0.75 4.76 4.28 2jnkA4 ASN 11 HB2 -0.11 0.08 0.11 -0.04 2.88 2.91 2jnkA4 ASN 11 HB3 -0.06 -0.00 -0.02 -0.04 2.79 2.66 2jnkA4 ASN 11 HD21 -0.08 -0.04 0.06 -0.04 7.03 6.93 2jnkA4 ASN 11 HD22 -0.05 -0.12 0.04 -0.04 7.74 7.57 2jnkA4 GLN 12 H -0.10 0.12 -0.68 -0.55 8.47 7.27 2jnkA4 GLN 12 HA -0.07 0.14 0.51 -0.75 4.36 4.19 2jnkA4 GLN 12 HB2 -0.07 -0.00 -0.00 -0.04 2.15 2.03 2jnkA4 GLN 12 HB3 -0.06 0.04 -0.01 -0.04 2.02 1.94 2jnkA4 GLN 12 HG2 -0.08 -0.03 -0.14 -0.04 2.40 2.10 2jnkA4 GLN 12 HG3 -0.08 0.00 -0.19 -0.04 2.39 2.08 2jnkA4 GLN 12 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2jnkA4 GLN 12 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.55 2jnkA4 GLY 13 H -0.10 0.12 -0.28 -0.55 8.43 7.62 2jnkA4 GLY 13 HA2 -0.16 0.00 0.48 -0.51 4.01 3.83 2jnkA4 GLY 13 HA3 -0.11 0.09 0.51 -0.51 4.01 3.98 2jnkA4 LYS 14 H -0.09 0.50 0.10 -0.55 8.42 8.38 2jnkA4 LYS 14 HA -0.08 0.01 0.39 -0.75 4.32 3.89 2jnkA4 LYS 14 HB2 -0.04 0.06 -0.05 -0.04 1.87 1.80 2jnkA4 LYS 14 HB3 -0.04 -0.04 0.10 -0.04 1.79 1.76 2jnkA4 LYS 14 HG2 -0.06 0.21 0.01 -0.04 1.46 1.58 2jnkA4 LYS 14 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 2jnkA4 LYS 14 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 2jnkA4 LYS 14 HD3 -0.05 -0.06 0.08 -0.04 1.68 1.61 2jnkA4 LYS 14 HE2 -0.03 -0.09 -0.07 -0.04 2.99 2.76 2jnkA4 LYS 14 HE3 -0.08 -0.07 -0.64 -0.04 2.99 2.16 2jnkA4 SER 15 H -0.08 0.19 -0.72 -0.55 8.46 7.30 2jnkA4 SER 15 HA -0.06 0.10 0.50 -0.75 4.49 4.27 2jnkA4 SER 15 HB2 -0.06 0.06 0.11 -0.04 3.95 4.02 2jnkA4 SER 15 HB3 -0.05 -0.04 0.06 -0.04 3.93 3.86 2jnkA4 LEU 16 H -0.15 0.29 -0.36 -0.55 8.37 7.60 2jnkA4 LEU 16 HA -0.14 0.07 0.59 -0.75 4.35 4.12 2jnkA4 LEU 16 HB2 -0.17 0.09 0.11 -0.04 1.64 1.64 2jnkA4 LEU 16 HB3 -0.31 0.06 0.36 -0.04 1.64 1.71 2jnkA4 LEU 16 HG -0.87 -0.08 -0.22 -0.04 1.64 0.42 2jnkA4 LEU 16 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 2jnkA4 LEU 16 HD23 -0.13 -0.03 -0.02 -0.04 0.89 0.67 2jnkA4 LEU 17 H -0.37 0.62 0.10 -0.55 8.37 8.18 2jnkA4 LEU 17 HA -0.62 -0.06 0.29 -0.75 4.35 3.21 2jnkA4 LEU 17 HB2 -0.11 0.10 -0.03 -0.04 1.64 1.55 2jnkA4 LEU 17 HB3 -0.04 -0.10 0.01 -0.04 1.64 1.47 2jnkA4 LEU 17 HG -0.50 0.02 -0.03 -0.04 1.64 1.09 2jnkA4 LEU 17 HD13 -0.11 0.02 -0.23 -0.04 0.93 0.57 2jnkA4 LEU 17 HD23 -0.05 -0.10 -0.24 -0.04 0.89 0.46 2jnkA4 ASP 18 H -0.11 0.22 -0.57 -0.55 8.40 7.39 2jnkA4 ASP 18 HA 0.00 0.06 0.48 -0.75 4.63 4.41 2jnkA4 ASP 18 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 2jnkA4 ASP 18 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 2jnkA4 GLU 19 H -0.06 0.22 -0.76 -0.55 8.60 7.45 2jnkA4 GLU 19 HA -0.01 0.09 0.91 -0.75 4.29 4.54 2jnkA4 GLU 19 HB2 -0.05 0.07 0.39 -0.04 2.09 2.46 2jnkA4 GLU 19 HB3 -0.01 -0.13 0.04 -0.04 1.99 1.85 2jnkA4 GLU 19 HG2 -0.02 -0.11 0.08 -0.04 2.34 2.25 2jnkA4 GLU 19 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 2jnkA4 SER 20 H 0.01 0.58 0.16 -0.55 8.46 8.67 2jnkA4 SER 20 HA 0.13 0.13 0.51 -0.75 4.49 4.51 2jnkA4 SER 20 HB2 0.62 -0.19 0.02 -0.04 3.95 4.36 2jnkA4 SER 20 HB3 0.42 -0.02 0.07 -0.04 3.93 4.36 2jnkA4 VAL 21 H 0.20 0.14 0.22 -0.55 8.24 8.26 2jnkA4 VAL 21 HA 0.06 0.11 0.62 -0.75 4.13 4.16 2jnkA4 VAL 21 HB -0.01 0.22 -0.14 -0.04 2.12 2.16 2jnkA4 VAL 21 HG13 -0.04 -0.00 0.00 -0.04 0.97 0.89 2jnkA4 VAL 21 HG23 -0.12 -0.03 -0.21 -0.04 0.95 0.55 2jnkA4 GLU 22 H -0.26 0.19 0.08 -0.55 8.60 8.07 2jnkA4 GLU 22 HA -1.16 -0.06 0.54 -0.75 4.29 2.86 2jnkA4 GLU 22 HB2 -0.56 0.45 -0.02 -0.04 2.09 1.92 2jnkA4 GLU 22 HB3 -1.62 -0.30 -0.12 -0.04 1.99 -0.09 2jnkA4 GLU 22 HG2 -0.17 -0.08 0.09 -0.04 2.34 2.14 2jnkA4 GLU 22 HG3 -0.24 0.04 0.23 -0.04 2.34 2.32 2jnkA4 GLY 23 H -0.37 0.23 0.05 -0.55 8.43 7.80 2jnkA4 GLY 23 HA2 -0.57 0.19 0.89 -0.51 4.01 4.01 2jnkA4 GLY 23 HA3 -0.64 -0.06 0.25 -0.51 4.01 3.06 2jnkA4 PHE 24 H -0.34 0.10 0.04 -0.55 8.34 7.58 2jnkA4 PHE 24 HA 0.01 -0.06 0.19 -0.75 4.62 4.00 2jnkA4 PHE 24 HB2 0.01 -0.04 0.22 -0.04 3.15 3.30 2jnkA4 PHE 24 HB3 -0.12 0.16 0.34 -0.04 3.06 3.41 2jnkA4 PHE 24 HD2 -0.09 0.06 -0.19 -0.04 7.28 7.01 2jnkA4 PHE 24 HE2 -0.08 0.01 -0.08 -0.04 7.38 7.18 2jnkA4 PHE 24 HZ -0.06 0.01 -0.07 -0.04 7.32 7.16 2jnkA4 ASN 25 H 0.03 0.43 0.20 -0.55 8.53 8.63 2jnkA4 ASN 25 HA 0.19 -0.03 0.34 -0.75 4.76 4.51 2jnkA4 ASN 25 HB2 0.27 0.04 -0.51 -0.04 2.88 2.64 2jnkA4 ASN 25 HB3 0.07 0.12 -0.10 -0.04 2.79 2.84 2jnkA4 ASN 25 HD21 0.04 0.09 0.13 -0.04 7.03 7.25 2jnkA4 ASN 25 HD22 0.41 0.01 0.10 -0.04 7.74 8.22 2jnkA4 VAL 26 H -0.21 0.07 0.15 -0.55 8.24 7.70 2jnkA4 VAL 26 HA -0.14 0.33 0.47 -0.75 4.13 4.04 2jnkA4 VAL 26 HB -0.43 -0.00 0.19 -0.04 2.12 1.83 2jnkA4 VAL 26 HG13 -0.11 -0.02 0.11 -0.04 0.97 0.91 2jnkA4 VAL 26 HG23 -0.11 0.02 0.02 -0.04 0.95 0.83 2jnkA4 GLY 27 H -0.03 0.52 0.27 -0.55 8.43 8.64 2jnkA4 GLY 27 HA2 0.00 -0.04 0.40 -0.51 4.01 3.87 2jnkA4 GLY 27 HA3 -0.02 0.19 0.87 -0.51 4.01 4.54 2jnkA4 GLU 28 H -0.03 0.75 -0.00 -0.55 8.60 8.78 2jnkA4 GLU 28 HA 0.01 0.13 1.02 -0.75 4.29 4.71 2jnkA4 GLU 28 HB2 -0.24 -0.06 0.07 -0.04 2.09 1.82 2jnkA4 GLU 28 HB3 -0.13 0.08 -0.08 -0.04 1.99 1.82 2jnkA4 GLU 28 HG2 -0.12 -0.03 0.19 -0.04 2.34 2.33 2jnkA4 GLU 28 HG3 -0.36 -0.12 -0.00 -0.04 2.34 1.82 2jnkA4 TYR 29 H 0.05 0.29 0.12 -0.55 8.29 8.20 2jnkA4 TYR 29 HA -0.02 0.24 0.82 -0.75 4.56 4.85 2jnkA4 TYR 29 HB2 -0.15 0.04 -0.04 -0.04 3.06 2.87 2jnkA4 TYR 29 HB3 -0.23 -0.06 -0.70 -0.04 2.98 1.94 2jnkA4 TYR 29 HD2 -0.12 0.01 -0.24 -0.04 7.15 6.75 2jnkA4 TYR 29 HE2 0.07 -0.04 -0.17 -0.04 6.85 6.66 2jnkA4 HIS 30 H 0.31 0.17 0.14 -0.55 8.41 8.49 2jnkA4 HIS 30 HA 0.01 0.32 0.50 -0.75 4.63 4.71 2jnkA4 HIS 30 HB2 0.27 0.00 0.19 -0.04 3.26 3.69 2jnkA4 HIS 30 HB3 0.42 -0.10 0.24 -0.04 3.20 3.71 2jnkA4 HIS 30 HD2 0.14 0.04 -0.32 -0.04 6.97 6.79 2jnkA4 HIS 30 HE1 0.09 0.05 -0.04 -0.04 7.75 7.81 2jnkA4 LYS 31 H 0.31 0.17 0.17 -0.55 8.42 8.52 2jnkA4 LYS 31 HA 0.26 0.05 0.44 -0.75 4.32 4.32 2jnkA4 LYS 31 HB2 0.33 0.16 -0.39 -0.04 1.87 1.94 2jnkA4 LYS 31 HB3 0.22 -0.01 -0.08 -0.04 1.79 1.88 2jnkA4 LYS 31 HG2 0.13 0.04 0.01 -0.04 1.46 1.60 2jnkA4 LYS 31 HG3 0.13 -0.21 0.12 -0.04 1.46 1.45 2jnkA4 LYS 31 HD2 0.06 -0.04 0.08 -0.04 1.69 1.74 2jnkA4 LYS 31 HD3 0.01 0.26 0.26 -0.04 1.68 2.16 2jnkA4 LYS 31 HE2 0.01 0.11 0.05 -0.04 2.99 3.12 2jnkA4 LYS 31 HE3 0.11 -0.06 0.00 -0.04 2.99 3.01 2jnkA4 GLY 32 H 0.20 0.20 0.10 -0.55 8.43 8.39 2jnkA4 GLY 32 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2jnkA4 GLY 32 HA3 -0.10 0.30 0.83 -0.51 4.01 4.54 2jnkA4 ALA 33 H -0.16 0.08 -0.37 -0.55 8.40 7.40 2jnkA4 ALA 33 HA -0.36 0.14 0.45 -0.75 4.34 3.82 2jnkA4 ALA 33 HB3 -2.24 0.04 -0.02 -0.04 1.41 -0.86 2jnkA4 LYS 34 H 0.09 0.05 -0.08 -0.55 8.42 7.93 2jnkA4 LYS 34 HA 0.31 0.12 0.24 -0.75 4.32 4.23 2jnkA4 LYS 34 HB2 0.29 -0.14 0.04 -0.04 1.87 2.02 2jnkA4 LYS 34 HB3 0.14 0.07 -0.13 -0.04 1.79 1.84 2jnkA4 LYS 34 HG2 0.39 0.03 0.00 -0.04 1.46 1.84 2jnkA4 LYS 34 HG3 0.22 0.02 0.00 -0.04 1.46 1.67 2jnkA4 LYS 34 HD2 0.10 0.05 -0.03 -0.04 1.69 1.77 2jnkA4 LYS 34 HD3 0.10 -0.05 -0.02 -0.04 1.68 1.67 2jnkA4 LYS 34 HE2 0.05 -0.11 -0.09 -0.04 2.99 2.79 2jnkA4 LYS 34 HE3 0.15 0.16 -0.08 -0.04 2.99 3.19 2jnkA4 ASP 35 H 0.06 -0.02 -0.98 -0.55 8.40 6.90 2jnkA4 ASP 35 HA 0.04 0.19 0.73 -0.75 4.63 4.83 2jnkA4 ASP 35 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 2jnkA4 ASP 35 HB3 0.02 0.04 0.02 -0.04 2.70 2.74 2jnkA4 GLY 36 H 0.00 0.36 0.16 -0.55 8.43 8.41 2jnkA4 GLY 36 HA2 0.00 0.05 0.40 -0.51 4.01 3.95 2jnkA4 GLY 36 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 2jnkA4 LEU 37 H 0.10 0.25 0.00 -0.55 8.37 8.18 2jnkA4 LEU 37 HA -0.00 -0.06 0.17 -0.75 4.35 3.71 2jnkA4 LEU 37 HB2 0.07 0.04 -0.03 -0.04 1.64 1.68 2jnkA4 LEU 37 HB3 0.19 0.09 0.02 -0.04 1.64 1.89 2jnkA4 LEU 37 HG -0.23 0.05 -0.39 -0.04 1.64 1.03 2jnkA4 LEU 37 HD13 -0.12 -0.05 0.12 -0.04 0.93 0.84 2jnkA4 LEU 37 HD23 -0.96 0.01 -0.04 -0.04 0.89 -0.14 2jnkA4 THR 38 H 0.01 0.39 -0.86 -0.55 8.28 7.27 2jnkA4 THR 38 HA -0.04 0.05 0.86 -0.75 4.39 4.51 2jnkA4 THR 38 HB -0.01 0.23 0.10 -0.04 4.32 4.60 2jnkA4 THR 38 HG23 0.01 -0.04 0.03 -0.04 1.22 1.18 2jnkA4 VAL 39 H 0.01 1.23 0.29 -0.55 8.24 9.22 2jnkA4 VAL 39 HA 0.00 -0.01 0.37 -0.75 4.13 3.74 2jnkA4 VAL 39 HB 0.00 0.11 0.11 -0.04 2.12 2.30 2jnkA4 VAL 39 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2jnkA4 VAL 39 HG23 0.01 -0.05 -0.14 -0.04 0.95 0.72 2jnkA4 GLU 40 H -0.01 0.52 -0.38 -0.55 8.60 8.19 2jnkA4 GLU 40 HA -0.01 0.07 0.31 -0.75 4.29 3.92 2jnkA4 GLU 40 HB2 -0.02 -0.06 -0.15 -0.04 2.09 1.82 2jnkA4 GLU 40 HB3 -0.01 0.01 -0.23 -0.04 1.99 1.72 2jnkA4 GLU 40 HG2 -0.02 -0.07 -0.03 -0.04 2.34 2.18 2jnkA4 GLU 40 HG3 -0.03 -0.17 -0.33 -0.04 2.34 1.77 2jnkA4 ILE 41 H -0.02 0.22 -0.43 -0.55 8.25 7.47 2jnkA4 ILE 41 HA -0.02 -0.06 0.57 -0.75 4.18 3.92 2jnkA4 ILE 41 HB -0.02 0.16 0.31 -0.04 1.89 2.30 2jnkA4 ILE 41 HG12 -0.06 -0.10 0.17 -0.04 1.49 1.45 2jnkA4 ILE 41 HG13 -0.05 0.29 0.34 -0.04 1.21 1.75 2jnkA4 ILE 41 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.84 2jnkA4 ILE 41 HD13 -0.08 -0.04 -0.08 -0.04 0.88 0.64 2jnkA4 ASN 42 H -0.00 0.90 0.15 -0.55 8.53 9.03 2jnkA4 ASN 42 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 2jnkA4 ASN 42 HB2 0.00 0.10 0.04 -0.04 2.88 2.98 2jnkA4 ASN 42 HB3 0.01 -0.01 0.07 -0.04 2.79 2.81 2jnkA4 ASN 42 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 2jnkA4 ASN 42 HD22 0.00 -0.10 0.03 -0.04 7.74 7.63 2jnkA4 LYS 43 H 0.00 0.32 -0.75 -0.55 8.42 7.44 2jnkA4 LYS 43 HA 0.01 0.08 0.67 -0.75 4.32 4.33 2jnkA4 LYS 43 HB2 0.00 0.03 0.06 -0.04 1.87 1.92 2jnkA4 LYS 43 HB3 0.00 0.06 0.07 -0.04 1.79 1.89 2jnkA4 LYS 43 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 2jnkA4 LYS 43 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2jnkA4 LYS 43 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 2jnkA4 LYS 43 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2jnkA4 LYS 43 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2jnkA4 LYS 43 HE3 0.00 0.10 0.04 -0.04 2.99 3.09 2jnkA4 ALA 44 H 0.01 0.15 -0.03 -0.55 8.40 7.99 2jnkA4 ALA 44 HA 0.02 0.07 0.77 -0.75 4.34 4.46 2jnkA4 ALA 44 HB3 -0.01 -0.02 0.16 -0.04 1.41 1.50 2jnkA4 GLU 45 H 0.03 0.61 0.29 -0.55 8.60 8.99 2jnkA4 GLU 45 HA 0.18 -0.05 0.38 -0.75 4.29 4.05 2jnkA4 GLU 45 HB2 0.04 0.18 0.05 -0.04 2.09 2.31 2jnkA4 GLU 45 HB3 0.06 0.04 -0.09 -0.04 1.99 1.97 2jnkA4 GLU 45 HG2 0.06 -0.09 0.05 -0.04 2.34 2.31 2jnkA4 GLU 45 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2jnkA4 GLU 46 H 0.04 0.30 -0.55 -0.55 8.60 7.84 2jnkA4 GLU 46 HA 0.02 0.03 0.28 -0.75 4.29 3.87 2jnkA4 GLU 46 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 2jnkA4 GLU 46 HB3 0.02 0.10 0.08 -0.04 1.99 2.15 2jnkA4 GLU 46 HG2 0.02 0.08 -0.00 -0.04 2.34 2.39 2jnkA4 GLU 46 HG3 0.02 0.05 -0.26 -0.04 2.34 2.11 2jnkA4 VAL 47 H 0.06 0.52 -0.61 -0.55 8.24 7.66 2jnkA4 VAL 47 HA 0.02 0.04 0.73 -0.75 4.13 4.17 2jnkA4 VAL 47 HB 0.04 0.21 0.20 -0.04 2.12 2.53 2jnkA4 VAL 47 HG13 0.06 -0.04 -0.24 -0.04 0.97 0.72 2jnkA4 VAL 47 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 2jnkA4 PHE 48 H 0.18 0.73 0.17 -0.55 8.34 8.87 2jnkA4 PHE 48 HA -0.01 0.00 0.43 -0.75 4.62 4.29 2jnkA4 PHE 48 HB2 -0.01 -0.11 0.01 -0.04 3.15 3.00 2jnkA4 PHE 48 HB3 -0.01 0.05 0.14 -0.04 3.06 3.20 2jnkA4 PHE 48 HD2 -0.01 0.07 0.06 -0.04 7.28 7.36 2jnkA4 PHE 48 HE2 -0.01 0.00 0.01 -0.04 7.38 7.34 2jnkA4 PHE 48 HZ -0.01 0.04 0.02 -0.04 7.32 7.33 2jnkA4 ASN 49 H 0.01 0.54 -0.22 -0.55 8.53 8.31 2jnkA4 ASN 49 HA -0.36 0.12 0.68 -0.75 4.76 4.45 2jnkA4 ASN 49 HB2 -0.06 0.07 -0.01 -0.04 2.88 2.84 2jnkA4 ASN 49 HB3 -0.12 -0.03 0.13 -0.04 2.79 2.72 2jnkA4 ASN 49 HD21 0.08 0.50 0.11 -0.04 7.03 7.68 2jnkA4 ASN 49 HD22 0.22 -0.09 -0.01 -0.04 7.74 7.82 2jnkA4 LYS 50 H -0.04 0.39 -0.77 -0.55 8.42 7.44 2jnkA4 LYS 50 HA -0.03 0.11 0.69 -0.75 4.32 4.33 2jnkA4 LYS 50 HB2 -0.00 0.29 0.37 -0.04 1.87 2.49 2jnkA4 LYS 50 HB3 -0.00 -0.20 0.01 -0.04 1.79 1.56 2jnkA4 LYS 50 HG2 -0.01 -0.34 0.20 -0.04 1.46 1.26 2jnkA4 LYS 50 HG3 -0.01 0.15 0.13 -0.04 1.46 1.69 2jnkA4 LYS 50 HD2 0.00 0.07 0.00 -0.04 1.69 1.72 2jnkA4 LYS 50 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 2jnkA4 LYS 50 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2jnkA4 LYS 50 HE3 -0.00 -0.37 0.07 -0.04 2.99 2.65 2jnkA4 GLU 51 H -0.02 0.11 0.21 -0.55 8.60 8.35 2jnkA4 GLU 51 HA -0.03 0.27 0.80 -0.75 4.29 4.58 2jnkA4 GLU 51 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 2jnkA4 GLU 51 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.96 2jnkA4 GLU 51 HG2 -0.02 0.05 0.10 -0.04 2.34 2.42 2jnkA4 GLU 51 HG3 -0.02 0.03 0.03 -0.04 2.34 2.33 2jnkA4 ASP 52 H -0.01 0.09 0.09 -0.55 8.40 8.03 2jnkA4 ASP 52 HA -0.00 0.21 0.63 -0.75 4.63 4.71 2jnkA4 ASP 52 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 2jnkA4 ASP 52 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 2jnkA4 ALA 53 H -0.00 0.21 -1.23 -0.55 8.40 6.84 2jnkA4 ALA 53 HA 0.02 -0.07 0.39 -0.75 4.34 3.92 2jnkA4 ALA 53 HB3 0.02 0.08 0.03 -0.04 1.41 1.51 2jnkA4 THR 54 H 0.01 0.67 -0.74 -0.55 8.28 7.67 2jnkA4 THR 54 HA 0.01 0.26 0.61 -0.75 4.39 4.52 2jnkA4 THR 54 HB 0.00 0.09 0.16 -0.04 4.32 4.53 2jnkA4 THR 54 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.11 2jnkA4 GLU 55 H 0.00 0.18 0.15 -0.55 8.60 8.38 2jnkA4 GLU 55 HA 0.01 0.20 0.63 -0.75 4.29 4.38 2jnkA4 GLU 55 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 2jnkA4 GLU 55 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 2jnkA4 GLU 55 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2jnkA4 GLU 55 HG3 0.00 0.02 0.10 -0.04 2.34 2.43 2jnkA4 GLU 56 H 0.00 -0.01 -0.02 -0.55 8.60 8.03 2jnkA4 GLU 56 HA 0.00 0.25 0.82 -0.75 4.29 4.61 2jnkA4 GLU 56 HB2 0.00 0.07 0.03 -0.04 2.09 2.16 2jnkA4 GLU 56 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2jnkA4 GLU 56 HG2 0.00 -0.12 0.19 -0.04 2.34 2.37 2jnkA4 GLU 56 HG3 0.00 0.08 -0.11 -0.04 2.34 2.28 2jnkA4 GLU 57 H 0.01 0.13 0.10 -0.55 8.60 8.29 2jnkA4 GLU 57 HA 0.01 0.15 0.47 -0.75 4.29 4.15 2jnkA4 GLU 57 HB2 0.01 0.16 0.13 -0.04 2.09 2.35 2jnkA4 GLU 57 HB3 0.01 -0.04 -0.17 -0.04 1.99 1.75 2jnkA4 GLU 57 HG2 0.01 -0.00 -0.12 -0.04 2.34 2.18 2jnkA4 GLU 57 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 2jnkA4 ILE 58 H 0.01 0.15 -0.30 -0.55 8.25 7.57 2jnkA4 ILE 58 HA 0.03 0.07 0.32 -0.75 4.18 3.84 2jnkA4 ILE 58 HB 0.02 -0.01 0.04 -0.04 1.89 1.90 2jnkA4 ILE 58 HG12 0.04 -0.09 -0.06 -0.04 1.49 1.34 2jnkA4 ILE 58 HG13 0.02 -0.20 -0.53 -0.04 1.21 0.46 2jnkA4 ILE 58 HG23 0.02 0.05 -0.08 -0.04 0.93 0.89 2jnkA4 ILE 58 HD13 0.03 -0.04 -0.25 -0.04 0.88 0.58 2jnkA4 ASN 59 H 0.01 0.25 -0.23 -0.55 8.53 8.02 2jnkA4 ASN 59 HA 0.00 0.02 0.32 -0.75 4.76 4.34 2jnkA4 ASN 59 HB2 0.00 0.05 -0.08 -0.04 2.88 2.81 2jnkA4 ASN 59 HB3 0.00 0.02 0.07 -0.04 2.79 2.84 2jnkA4 ASN 59 HD21 0.00 -0.08 0.04 -0.04 7.03 6.96 2jnkA4 ASN 59 HD22 0.00 0.36 0.35 -0.04 7.74 8.41 2jnkA4 LEU 60 H 0.01 0.22 -0.65 -0.55 8.37 7.40 2jnkA4 LEU 60 HA 0.00 0.02 0.42 -0.75 4.35 4.03 2jnkA4 LEU 60 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 2jnkA4 LEU 60 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2jnkA4 LEU 60 HG 0.00 0.08 0.10 -0.04 1.64 1.78 2jnkA4 LEU 60 HD13 0.00 -0.07 -0.08 -0.04 0.93 0.74 2jnkA4 LEU 60 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2jnkA4 ALA 61 H 0.01 0.48 -0.21 -0.55 8.40 8.13 2jnkA4 ALA 61 HA 0.01 0.13 0.70 -0.75 4.34 4.42 2jnkA4 ALA 61 HB3 0.02 0.08 0.16 -0.04 1.41 1.63 2jnkA4 LYS 62 H 0.01 0.61 0.01 -0.55 8.42 8.49 2jnkA4 LYS 62 HA -0.01 0.06 0.66 -0.75 4.32 4.27 2jnkA4 LYS 62 HB2 -0.01 -0.04 -0.05 -0.04 1.87 1.73 2jnkA4 LYS 62 HB3 0.00 0.06 -0.14 -0.04 1.79 1.67 2jnkA4 LYS 62 HG2 0.00 -0.04 -0.13 -0.04 1.46 1.25 2jnkA4 LYS 62 HG3 -0.00 0.18 -0.06 -0.04 1.46 1.54 2jnkA4 LYS 62 HD2 -0.01 -0.01 -0.49 -0.04 1.69 1.15 2jnkA4 LYS 62 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 2jnkA4 LYS 62 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.88 2jnkA4 LYS 62 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.90 2jnkA4 GLU 63 H -0.00 0.58 -0.08 -0.55 8.60 8.55 2jnkA4 GLU 63 HA -0.00 0.03 0.36 -0.75 4.29 3.92 2jnkA4 GLU 63 HB2 -0.00 0.30 0.20 -0.04 2.09 2.55 2jnkA4 GLU 63 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.92 2jnkA4 GLU 63 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 2jnkA4 GLU 63 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 2jnkA4 SER 64 H -0.00 0.25 -0.24 -0.55 8.46 7.91 2jnkA4 SER 64 HA -0.01 0.17 0.71 -0.75 4.49 4.61 2jnkA4 SER 64 HB2 -0.01 -0.05 -0.03 -0.04 3.95 3.83 2jnkA4 SER 64 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 2jnkA4 LEU 65 H -0.01 0.20 -0.45 -0.55 8.37 7.56 2jnkA4 LEU 65 HA -0.02 0.01 0.46 -0.75 4.35 4.03 2jnkA4 LEU 65 HB2 -0.02 0.25 0.17 -0.04 1.64 2.00 2jnkA4 LEU 65 HB3 -0.02 0.01 0.21 -0.04 1.64 1.80 2jnkA4 LEU 65 HG -0.05 0.02 -0.16 -0.04 1.64 1.41 2jnkA4 LEU 65 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 2jnkA4 LEU 65 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.81 2jnkA4 GLU 66 H -0.02 0.52 -0.24 -0.55 8.60 8.32 2jnkA4 GLU 66 HA -0.02 0.14 0.66 -0.75 4.29 4.31 2jnkA4 GLU 66 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.08 2jnkA4 GLU 66 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.98 2jnkA4 GLU 66 HG2 -0.01 0.30 0.07 -0.04 2.34 2.66 2jnkA4 GLU 66 HG3 -0.01 -0.01 -0.19 -0.04 2.34 2.09 2jnkA4 GLY 67 H -0.01 0.11 -0.36 -0.55 8.43 7.63 2jnkA4 GLY 67 HA2 -0.01 0.19 0.79 -0.51 4.01 4.48 2jnkA4 GLY 67 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 2jnkA4 ALA 68 H -0.01 0.29 -0.20 -0.55 8.40 7.93 2jnkA4 ALA 68 HA -0.00 0.13 0.66 -0.75 4.34 4.37 2jnkA4 ALA 68 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.32 2jnkA4 ILE 69 H -0.02 0.35 -0.02 -0.55 8.25 8.01 2jnkA4 ILE 69 HA -0.01 0.01 0.46 -0.75 4.18 3.88 2jnkA4 ILE 69 HB -0.05 0.00 0.03 -0.04 1.89 1.84 2jnkA4 ILE 69 HG12 -0.02 0.00 0.07 -0.04 1.49 1.50 2jnkA4 ILE 69 HG13 -0.02 0.03 -0.12 -0.04 1.21 1.06 2jnkA4 ILE 69 HG23 -0.07 0.02 0.18 -0.04 0.93 1.02 2jnkA4 ILE 69 HD13 -0.04 0.02 0.11 -0.04 0.88 0.92 2jnkA4 ALA 70 H -0.00 0.13 -0.49 -0.55 8.40 7.49 2jnkA4 ALA 70 HA 0.01 0.06 0.28 -0.75 4.34 3.93 2jnkA4 ALA 70 HB3 -0.00 0.09 0.02 -0.04 1.41 1.48 2jnkA4 ARG 71 H 0.01 0.08 -0.94 -0.55 8.46 7.06 2jnkA4 ARG 71 HA -0.01 0.13 0.48 -0.75 4.34 4.18 2jnkA4 ARG 71 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 2jnkA4 ARG 71 HB3 0.00 0.08 0.25 -0.04 1.80 2.09 2jnkA4 ARG 71 HG2 -0.06 0.05 -0.22 -0.04 1.67 1.40 2jnkA4 ARG 71 HG3 -0.04 0.05 0.01 -0.04 1.67 1.65 2jnkA4 ARG 71 HD2 -0.02 -0.06 0.06 -0.04 3.22 3.16 2jnkA4 ARG 71 HD3 -0.07 -0.09 -0.15 -0.04 3.22 2.87 2jnkA4 PHE 72 H 0.11 0.59 0.10 -0.55 8.34 8.58 2jnkA4 PHE 72 HA -0.17 -0.04 0.32 -0.75 4.62 3.98 2jnkA4 PHE 72 HB2 -0.13 -0.07 0.14 -0.04 3.15 3.05 2jnkA4 PHE 72 HB3 -0.09 0.11 0.11 -0.04 3.06 3.14 2jnkA4 PHE 72 HD2 -0.16 0.13 -0.39 -0.04 7.28 6.82 2jnkA4 PHE 72 HE2 -0.14 -0.00 -0.39 -0.04 7.38 6.80 2jnkA4 PHE 72 HZ 0.03 0.08 -0.16 -0.04 7.32 7.23 2jnkA4 ASN 73 H 0.14 0.66 -0.27 -0.55 8.53 8.52 2jnkA4 ASN 73 HA 0.17 -0.02 0.30 -0.75 4.76 4.45 2jnkA4 ASN 73 HB2 0.04 0.16 -0.04 -0.04 2.88 3.00 2jnkA4 ASN 73 HB3 0.04 -0.06 -0.01 -0.04 2.79 2.72 2jnkA4 ASN 73 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.85 2jnkA4 ASN 73 HD22 -0.01 -0.10 -0.25 -0.04 7.74 7.35 2jnkA4 SER 74 H 0.01 0.48 -0.75 -0.55 8.46 7.66 2jnkA4 SER 74 HA 0.01 0.01 0.80 -0.75 4.49 4.56 2jnkA4 SER 74 HB2 -0.00 0.21 0.08 -0.04 3.95 4.20 2jnkA4 SER 74 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2jnkA4 LEU 75 H -0.10 0.52 -0.25 -0.55 8.37 7.98 2jnkA4 LEU 75 HA -0.09 0.19 1.10 -0.75 4.35 4.80 2jnkA4 LEU 75 HB2 -0.58 0.22 0.20 -0.04 1.64 1.44 2jnkA4 LEU 75 HB3 -0.71 -0.21 -0.02 -0.04 1.64 0.66 2jnkA4 LEU 75 HG -0.20 0.46 0.10 -0.04 1.64 1.96 2jnkA4 LEU 75 HD13 -0.36 -0.01 -0.21 -0.04 0.93 0.31 2jnkA4 LEU 75 HD23 -0.27 -0.11 -0.02 -0.04 0.89 0.44 2jnkA4 LEU 76 H -0.06 0.24 -0.06 -0.55 8.37 7.94 2jnkA4 LEU 76 HA 0.11 0.01 -0.13 -0.75 4.35 3.59 2jnkA4 LEU 76 HB2 0.05 -0.12 -0.21 -0.04 1.64 1.31 2jnkA4 LEU 76 HB3 0.13 -0.01 -0.14 -0.04 1.64 1.58 2jnkA4 LEU 76 HG 0.06 0.05 -0.00 -0.04 1.64 1.70 2jnkA4 LEU 76 HD13 0.12 0.02 -0.02 -0.04 0.93 1.01 2jnkA4 LEU 76 HD23 0.01 0.05 -0.22 -0.04 0.89 0.69 2jnkA4 ILE 77 H 0.07 0.65 -0.60 -0.55 8.25 7.82 2jnkA4 ILE 77 HA 0.08 0.03 0.27 -0.75 4.18 3.81 2jnkA4 ILE 77 HB -0.08 0.06 -0.42 -0.04 1.89 1.42 2jnkA4 ILE 77 HG12 0.06 0.46 -0.29 -0.04 1.49 1.68 2jnkA4 ILE 77 HG13 0.13 -0.16 -0.26 -0.04 1.21 0.88 2jnkA4 ILE 77 HG23 -0.05 -0.04 -0.06 -0.04 0.93 0.74 2jnkA4 ILE 77 HD13 0.19 -0.05 0.02 -0.04 0.88 1.00 2jnkA4 GLU 78 H 0.03 0.38 -0.29 -0.55 8.60 8.17 2jnkA4 GLU 78 HA -0.00 0.06 0.25 -0.75 4.29 3.84 2jnkA4 GLU 78 HB2 0.04 0.14 0.05 -0.04 2.09 2.27 2jnkA4 GLU 78 HB3 0.03 -0.17 -0.08 -0.04 1.99 1.72 2jnkA4 GLU 78 HG2 0.01 0.06 0.09 -0.04 2.34 2.46 2jnkA4 GLU 78 HG3 0.02 0.14 0.03 -0.04 2.34 2.49 2jnkA4 GLU 79 H -0.02 0.17 0.12 -0.55 8.60 8.32 2jnkA4 GLU 79 HA -0.10 0.09 0.43 -0.75 4.29 3.95 2jnkA4 GLU 79 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 2jnkA4 GLU 79 HB3 -0.04 0.03 0.13 -0.04 1.99 2.08 2jnkA4 GLU 79 HG2 -0.02 0.00 0.13 -0.04 2.34 2.41 2jnkA4 GLU 79 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 2jnkA4 SER 80 H -0.02 -0.06 -0.95 -0.55 8.46 6.89 2jnkA4 SER 80 HA -0.02 0.16 0.80 -0.75 4.49 4.68 2jnkA4 SER 80 HB2 0.00 0.08 -0.13 -0.04 3.95 3.86 2jnkA4 SER 80 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 2jnkA4 THR 81 H -0.01 0.92 0.02 -0.55 8.28 8.66 2jnkA4 THR 81 HA 0.11 0.18 0.52 -0.75 4.39 4.45 2jnkA4 THR 81 HB 0.10 -0.00 0.01 -0.04 4.32 4.39 2jnkA4 THR 81 HG23 0.09 -0.01 -0.27 -0.04 1.22 0.98 2jnkA4 GLY 82 H 0.05 0.15 -0.43 -0.55 8.43 7.66 2jnkA4 GLY 82 HA2 -0.07 0.03 0.26 -0.51 4.01 3.72 2jnkA4 GLY 82 HA3 0.10 0.06 0.19 -0.51 4.01 3.86 2jnkA4 ASP 83 H 0.06 0.25 -0.73 -0.55 8.40 7.44 2jnkA4 ASP 83 HA 0.04 -0.06 0.49 -0.75 4.63 4.35 2jnkA4 ASP 83 HB2 0.07 0.22 0.09 -0.04 2.71 3.05 2jnkA4 ASP 83 HB3 0.07 -0.09 0.08 -0.04 2.70 2.72 2jnkA4 PHE 84 H 0.10 0.36 0.17 -0.55 8.34 8.42 2jnkA4 PHE 84 HA 0.04 0.27 0.31 -0.75 4.62 4.48 2jnkA4 PHE 84 HB2 0.03 -0.10 0.23 -0.04 3.15 3.27 2jnkA4 PHE 84 HB3 0.03 -0.03 -0.00 -0.04 3.06 3.01 2jnkA4 PHE 84 HD2 0.04 0.03 -0.00 -0.04 7.28 7.31 2jnkA4 PHE 84 HE2 0.06 -0.03 -0.06 -0.04 7.38 7.32 2jnkA4 PHE 84 HZ 0.09 -0.02 0.19 -0.04 7.32 7.53 2jnkA4 ASN 85 H 0.17 0.07 0.06 -0.55 8.53 8.28 2jnkA4 ASN 85 HA 0.08 0.22 0.56 -0.75 4.76 4.87 2jnkA4 ASN 85 HB2 0.05 0.11 0.13 -0.04 2.88 3.14 2jnkA4 ASN 85 HB3 0.08 0.01 0.09 -0.04 2.79 2.93 2jnkA4 ASN 85 HD21 0.06 0.01 0.06 -0.04 7.03 7.12 2jnkA4 ASN 85 HD22 0.04 0.13 0.11 -0.04 7.74 7.98 2jnkA4 GLY 86 H 0.10 0.08 -0.89 -0.55 8.43 7.18 2jnkA4 GLY 86 HA2 0.06 0.06 0.18 -0.51 4.01 3.80 2jnkA4 GLY 86 HA3 0.05 0.13 0.25 -0.51 4.01 3.93 2jnkA4 ASN 87 H 0.05 -0.19 -0.68 -0.55 8.53 7.16 2jnkA4 ASN 87 HA 0.03 0.27 0.69 -0.75 4.76 4.98 2jnkA4 ASN 87 HB2 0.03 0.12 -0.03 -0.04 2.88 2.96 2jnkA4 ASN 87 HB3 0.03 -0.17 -0.03 -0.04 2.79 2.59 2jnkA4 ASN 87 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 2jnkA4 ASN 87 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 2jnkA4 GLY 88 H 0.03 -0.18 -0.08 -0.55 8.43 7.66 2jnkA4 GLY 88 HA2 0.02 0.00 0.19 -0.51 4.01 3.72 2jnkA4 GLY 88 HA3 0.02 0.29 0.76 -0.51 4.01 4.57 2jnkA4 LYS 89 H 0.02 -0.07 -0.00 -0.55 8.42 7.81 2jnkA4 LYS 89 HA 0.00 0.20 0.65 -0.75 4.32 4.42 2jnkA4 LYS 89 HB2 0.00 0.05 -0.03 -0.04 1.87 1.85 2jnkA4 LYS 89 HB3 0.01 0.18 -0.31 -0.04 1.79 1.63 2jnkA4 LYS 89 HG2 0.02 -0.15 0.03 -0.04 1.46 1.31 2jnkA4 LYS 89 HG3 0.01 -0.14 -0.00 -0.04 1.46 1.29 2jnkA4 LYS 89 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2jnkA4 LYS 89 HD3 0.01 0.12 -0.12 -0.04 1.68 1.65 2jnkA4 LYS 89 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.85 2jnkA4 LYS 89 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.90 2jnkA4 ILE 90 H -0.01 0.30 0.05 -0.55 8.25 8.03 2jnkA4 ILE 90 HA -0.07 0.05 0.98 -0.75 4.18 4.39 2jnkA4 ILE 90 HB -0.07 0.09 0.12 -0.04 1.89 1.99 2jnkA4 ILE 90 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 2jnkA4 ILE 90 HG13 0.02 0.01 -0.11 -0.04 1.21 1.09 2jnkA4 ILE 90 HG23 -0.16 0.08 0.03 -0.04 0.93 0.84 2jnkA4 ILE 90 HD13 -0.01 -0.02 -0.57 -0.04 0.88 0.24 2jnkA4 ASP 91 H -0.05 -0.06 0.10 -0.55 8.40 7.84 2jnkA4 ASP 91 HA -0.07 0.19 0.46 -0.75 4.63 4.45 2jnkA4 ASP 91 HB2 -0.03 0.12 -0.42 -0.04 2.71 2.34 2jnkA4 ASP 91 HB3 -0.03 -0.10 0.04 -0.04 2.70 2.57 2jnkA4 ILE 92 H -0.01 0.25 0.12 -0.55 8.25 8.05 2jnkA4 ILE 92 HA -0.02 0.19 0.45 -0.75 4.18 4.05 2jnkA4 ILE 92 HB 0.01 0.11 0.11 -0.04 1.89 2.08 2jnkA4 ILE 92 HG12 0.01 -0.07 0.03 -0.04 1.49 1.43 2jnkA4 ILE 92 HG13 0.02 0.13 0.01 -0.04 1.21 1.33 2jnkA4 ILE 92 HG23 0.02 -0.01 0.00 -0.04 0.93 0.90 2jnkA4 ILE 92 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 2jnkA4 GLY 93 H -0.01 -0.03 -0.25 -0.55 8.43 7.60 2jnkA4 GLY 93 HA2 0.13 -0.07 0.42 -0.51 4.01 3.99 2jnkA4 GLY 93 HA3 0.05 0.11 0.36 -0.51 4.01 4.01 2jnkA4 ASP 94 H -0.01 0.31 -0.66 -0.55 8.40 7.49 2jnkA4 ASP 94 HA 0.06 0.10 0.79 -0.75 4.63 4.82 2jnkA4 ASP 94 HB2 -0.04 0.09 0.13 -0.04 2.71 2.85 2jnkA4 ASP 94 HB3 -0.00 0.05 0.09 -0.04 2.70 2.79 2jnkA4 LEU 95 H 0.00 0.13 -0.01 -0.55 8.37 7.95 2jnkA4 LEU 95 HA 0.01 0.24 0.85 -0.75 4.35 4.69 2jnkA4 LEU 95 HB2 -0.05 -0.04 0.15 -0.04 1.64 1.66 2jnkA4 LEU 95 HB3 -0.03 0.02 0.25 -0.04 1.64 1.83 2jnkA4 LEU 95 HG -0.01 0.06 -0.00 -0.04 1.64 1.65 2jnkA4 LEU 95 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.72 2jnkA4 LEU 95 HD23 -0.20 0.00 0.04 -0.04 0.89 0.69 2jnkA4 ALA 96 H 0.04 0.01 -0.59 -0.55 8.40 7.32 2jnkA4 ALA 96 HA 0.02 0.14 0.27 -0.75 4.34 4.02 2jnkA4 ALA 96 HB3 0.02 0.07 0.02 -0.04 1.41 1.48 2jnkA4 MET 97 H 0.05 0.20 -0.04 -0.55 8.47 8.14 2jnkA4 MET 97 HA 0.05 0.09 0.31 -0.75 4.52 4.22 2jnkA4 MET 97 HB2 0.11 -0.05 0.05 -0.04 2.15 2.22 2jnkA4 MET 97 HB3 0.22 -0.01 0.18 -0.04 2.03 2.38 2jnkA4 MET 97 HG2 0.07 0.05 0.02 -0.04 2.63 2.73 2jnkA4 MET 97 HG3 0.14 -0.11 -0.01 -0.04 2.56 2.54 2jnkA4 MET 97 HE3 0.05 0.00 -0.13 -0.04 2.10 1.99 2jnkA4 VAL 98 H 0.19 0.28 0.07 -0.55 8.24 8.24 2jnkA4 VAL 98 HA -0.06 0.01 0.56 -0.75 4.13 3.89 2jnkA4 VAL 98 HB 0.46 0.03 0.24 -0.04 2.12 2.81 2jnkA4 VAL 98 HG13 0.17 0.00 0.00 -0.04 0.97 1.10 2jnkA4 VAL 98 HG23 -0.11 -0.01 0.08 -0.04 0.95 0.88 2jnkA4 SER 99 H 0.06 0.12 -0.18 -0.55 8.46 7.92 2jnkA4 SER 99 HA 0.01 0.01 0.27 -0.75 4.49 4.02 2jnkA4 SER 99 HB2 0.02 0.06 -0.12 -0.04 3.95 3.87 2jnkA4 SER 99 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 2jnkA4 LYS 100 H 0.01 0.23 -0.96 -0.55 8.42 7.15 2jnkA4 LYS 100 HA 0.00 0.10 0.57 -0.75 4.32 4.24 2jnkA4 LYS 100 HB2 0.01 -0.07 0.00 -0.04 1.87 1.77 2jnkA4 LYS 100 HB3 0.01 0.13 -0.10 -0.04 1.79 1.79 2jnkA4 LYS 100 HG2 0.01 -0.13 0.01 -0.04 1.46 1.31 2jnkA4 LYS 100 HG3 -0.00 -0.05 0.15 -0.04 1.46 1.52 2jnkA4 LYS 100 HD2 -0.00 0.05 -0.57 -0.04 1.69 1.12 2jnkA4 LYS 100 HD3 0.00 -0.04 -0.10 -0.04 1.68 1.50 2jnkA4 LYS 100 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2jnkA4 LYS 100 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 2jnkA4 ASN 101 H -0.01 0.25 0.08 -0.55 8.53 8.29 2jnkA4 ASN 101 HA -0.01 0.18 0.71 -0.75 4.76 4.88 2jnkA4 ASN 101 HB2 -0.03 -0.21 0.02 -0.04 2.88 2.61 2jnkA4 ASN 101 HB3 -0.02 -0.00 0.07 -0.04 2.79 2.80 2jnkA4 ASN 101 HD21 -0.06 0.04 0.32 -0.04 7.03 7.29 2jnkA4 ASN 101 HD22 -0.04 -0.07 0.43 -0.04 7.74 8.02 2jnkA4 ILE 102 H -0.03 0.23 0.17 -0.55 8.25 8.07 2jnkA4 ILE 102 HA -0.04 0.18 0.62 -0.75 4.18 4.19 2jnkA4 ILE 102 HB -0.02 0.12 -0.18 -0.04 1.89 1.77 2jnkA4 ILE 102 HG12 -0.02 0.09 0.01 -0.04 1.49 1.53 2jnkA4 ILE 102 HG13 -0.01 0.10 -0.02 -0.04 1.21 1.23 2jnkA4 ILE 102 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2jnkA4 ILE 102 HD13 -0.04 0.00 -0.24 -0.04 0.88 0.56 2jnkA4 GLY 103 H -0.02 -0.11 0.14 -0.55 8.43 7.89 2jnkA4 GLY 103 HA2 0.01 -0.05 0.19 -0.51 4.01 3.65 2jnkA4 GLY 103 HA3 -0.00 0.29 0.78 -0.51 4.01 4.57 2jnkA4 SER 104 H -0.02 -0.15 -0.13 -0.55 8.46 7.61 2jnkA4 SER 104 HA -0.01 0.25 0.73 -0.75 4.49 4.71 2jnkA4 SER 104 HB2 -0.02 0.16 -0.07 -0.04 3.95 3.98 2jnkA4 SER 104 HB3 -0.03 -0.12 -0.02 -0.04 3.93 3.72 2jnkA4 THR 105 H -0.01 0.19 0.14 -0.55 8.28 8.05 2jnkA4 THR 105 HA -0.01 -0.01 0.35 -0.75 4.39 3.97 2jnkA4 THR 105 HB -0.01 0.00 0.07 -0.04 4.32 4.35 2jnkA4 THR 105 HG23 -0.00 0.02 0.06 -0.04 1.22 1.26 2jnkA4 THR 106 H -0.01 0.01 -0.06 -0.55 8.28 7.68 2jnkA4 THR 106 HA -0.01 0.11 0.32 -0.75 4.39 4.06 2jnkA4 THR 106 HB -0.01 0.04 -0.07 -0.04 4.32 4.23 2jnkA4 THR 106 HG23 -0.01 0.02 0.03 -0.04 1.22 1.23 2jnkA4 ASN 107 H -0.03 0.01 -0.45 -0.55 8.53 7.51 2jnkA4 ASN 107 HA -0.04 0.07 0.51 -0.75 4.76 4.54 2jnkA4 ASN 107 HB2 -0.06 -0.03 0.03 -0.04 2.88 2.77 2jnkA4 ASN 107 HB3 -0.12 -0.06 -0.06 -0.04 2.79 2.51 2jnkA4 ASN 107 HD21 -0.04 0.06 -0.03 -0.04 7.03 6.98 2jnkA4 ASN 107 HD22 -0.05 -0.02 0.00 -0.04 7.74 7.63 2jnkA4 THR 108 H -0.03 0.19 0.23 -0.55 8.28 8.13 2jnkA4 THR 108 HA -0.03 0.17 0.74 -0.75 4.39 4.51 2jnkA4 THR 108 HB -0.01 0.05 0.05 -0.04 4.32 4.36 2jnkA4 THR 108 HG23 -0.01 0.04 0.01 -0.04 1.22 1.21 2jnkA4 SER 109 H -0.01 0.16 0.17 -0.55 8.46 8.24 2jnkA4 SER 109 HA 0.04 0.14 0.39 -0.75 4.49 4.31 2jnkA4 SER 109 HB2 0.04 -0.00 0.15 -0.04 3.95 4.09 2jnkA4 SER 109 HB3 0.04 0.06 0.09 -0.04 3.93 4.08 2jnkA4 LEU 110 H -0.12 -0.04 -0.66 -0.55 8.37 7.00 2jnkA4 LEU 110 HA -0.91 0.10 0.46 -0.75 4.35 3.25 2jnkA4 LEU 110 HB2 -0.20 -0.06 -0.04 -0.04 1.64 1.30 2jnkA4 LEU 110 HB3 -0.38 -0.02 -0.08 -0.04 1.64 1.12 2jnkA4 LEU 110 HG -0.62 -0.05 0.05 -0.04 1.64 0.97 2jnkA4 LEU 110 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.68 2jnkA4 LEU 110 HD23 -0.15 -0.03 -0.14 -0.04 0.89 0.53 2jnkA4 ASP 111 H -0.13 0.57 -0.59 -0.55 8.40 7.71 2jnkA4 ASP 111 HA -0.09 0.10 0.99 -0.75 4.63 4.88 2jnkA4 ASP 111 HB2 -0.02 0.33 0.31 -0.04 2.71 3.29 2jnkA4 ASP 111 HB3 0.04 -0.28 0.14 -0.04 2.70 2.56 2jnkA4 LEU 112 H 0.26 0.20 0.12 -0.55 8.37 8.40 2jnkA4 LEU 112 HA 0.22 0.12 0.29 -0.75 4.35 4.23 2jnkA4 LEU 112 HB2 0.24 0.29 0.13 -0.04 1.64 2.26 2jnkA4 LEU 112 HB3 0.19 -0.10 0.12 -0.04 1.64 1.80 2jnkA4 LEU 112 HG 0.55 -0.04 0.27 -0.04 1.64 2.39 2jnkA4 LEU 112 HD13 0.29 -0.03 -0.09 -0.04 0.93 1.05 2jnkA4 LEU 112 HD23 0.26 0.03 -0.13 -0.04 0.89 1.00 2jnkA4 ASN 113 H 0.12 -0.27 -0.99 -0.55 8.53 6.84 2jnkA4 ASN 113 HA 0.00 0.21 1.03 -0.75 4.76 5.24 2jnkA4 ASN 113 HB2 0.14 -0.16 -0.01 -0.04 2.88 2.80 2jnkA4 ASN 113 HB3 -0.12 0.04 0.01 -0.04 2.79 2.67 2jnkA4 ASN 113 HD21 0.17 -0.10 -0.62 -0.04 7.03 6.44 2jnkA4 ASN 113 HD22 0.23 -0.23 0.19 -0.04 7.74 7.88 2jnkA4 LYS 114 H 0.03 0.09 -0.00 -0.55 8.42 7.98 2jnkA4 LYS 114 HA -0.01 0.01 0.46 -0.75 4.32 4.03 2jnkA4 LYS 114 HB2 -0.02 -0.08 0.20 -0.04 1.87 1.93 2jnkA4 LYS 114 HB3 -0.00 0.10 0.03 -0.04 1.79 1.88 2jnkA4 LYS 114 HG2 -0.03 0.22 -0.73 -0.04 1.46 0.89 2jnkA4 LYS 114 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 2jnkA4 LYS 114 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 2jnkA4 LYS 114 HD3 -0.02 0.11 0.04 -0.04 1.68 1.77 2jnkA4 LYS 114 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 2jnkA4 LYS 114 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2jnkA4 ASP 115 H -0.02 -0.08 -0.27 -0.55 8.40 7.47 2jnkA4 ASP 115 HA -0.09 0.24 0.58 -0.75 4.63 4.60 2jnkA4 ASP 115 HB2 -0.20 0.03 0.08 -0.04 2.71 2.58 2jnkA4 ASP 115 HB3 -0.28 0.00 -0.03 -0.04 2.70 2.35 2jnkA4 GLY 116 H -0.01 -0.03 -0.28 -0.55 8.43 7.56 2jnkA4 GLY 116 HA2 -0.01 0.13 0.26 -0.51 4.01 3.88 2jnkA4 GLY 116 HA3 -0.01 0.18 0.61 -0.51 4.01 4.28 2jnkA4 SER 117 H 0.03 -0.07 -0.13 -0.55 8.46 7.74 2jnkA4 SER 117 HA 0.01 0.06 -0.06 -0.75 4.49 3.75 2jnkA4 SER 117 HB2 0.08 0.02 -0.55 -0.04 3.95 3.46 2jnkA4 SER 117 HB3 0.10 -0.09 -0.23 -0.04 3.93 3.67 2jnkA4 ILE 118 H -0.02 0.10 0.17 -0.55 8.25 7.95 2jnkA4 ILE 118 HA -0.04 0.06 0.56 -0.75 4.18 4.00 2jnkA4 ILE 118 HB -0.05 -0.16 0.36 -0.04 1.89 1.99 2jnkA4 ILE 118 HG12 -0.08 0.05 0.08 -0.04 1.49 1.49 2jnkA4 ILE 118 HG13 -0.12 0.07 0.14 -0.04 1.21 1.27 2jnkA4 ILE 118 HG23 -0.06 0.03 0.06 -0.04 0.93 0.93 2jnkA4 ILE 118 HD13 -0.25 0.01 -0.15 -0.04 0.88 0.46 2jnkA4 ASP 119 H -0.06 0.11 0.35 -0.55 8.40 8.26 2jnkA4 ASP 119 HA -0.19 0.33 0.79 -0.75 4.63 4.81 2jnkA4 ASP 119 HB2 -0.18 0.15 -0.21 -0.04 2.71 2.44 2jnkA4 ASP 119 HB3 -1.56 -0.18 0.14 -0.04 2.70 1.06 2jnkA4 GLU 120 H -0.63 0.27 0.16 -0.55 8.60 7.86 2jnkA4 GLU 120 HA -0.14 0.15 0.43 -0.75 4.29 3.98 2jnkA4 GLU 120 HB2 -0.88 -0.02 0.13 -0.04 2.09 1.27 2jnkA4 GLU 120 HB3 0.04 0.09 0.06 -0.04 1.99 2.14 2jnkA4 GLU 120 HG2 -0.05 0.09 0.05 -0.04 2.34 2.40 2jnkA4 GLU 120 HG3 -0.21 -0.05 0.12 -0.04 2.34 2.15 2jnkA4 TYR 121 H -1.48 0.16 -0.09 -0.55 8.29 6.32 2jnkA4 TYR 121 HA 0.24 0.12 0.39 -0.75 4.56 4.55 2jnkA4 TYR 121 HB2 0.04 -0.04 -0.04 -0.04 3.06 2.97 2jnkA4 TYR 121 HB3 0.13 -0.06 0.20 -0.04 2.98 3.21 2jnkA4 TYR 121 HD2 -0.21 -0.03 0.05 -0.04 7.15 6.91 2jnkA4 TYR 121 HE2 -0.07 0.12 -0.01 -0.04 6.85 6.84 2jnkA4 GLU 122 H -0.01 0.33 -0.61 -0.55 8.60 7.76 2jnkA4 GLU 122 HA 0.31 -0.03 0.85 -0.75 4.29 4.66 2jnkA4 GLU 122 HB2 0.10 0.14 0.11 -0.04 2.09 2.41 2jnkA4 GLU 122 HB3 0.08 0.13 0.42 -0.04 1.99 2.57 2jnkA4 GLU 122 HG2 -0.00 0.06 0.25 -0.04 2.34 2.60 2jnkA4 GLU 122 HG3 -0.03 0.08 0.20 -0.04 2.34 2.55 2jnkA4 ILE 123 H 0.09 0.42 0.01 -0.55 8.25 8.22 2jnkA4 ILE 123 HA 0.14 0.11 0.74 -0.75 4.18 4.42 2jnkA4 ILE 123 HB 0.06 0.05 0.01 -0.04 1.89 1.96 2jnkA4 ILE 123 HG12 -0.02 0.05 0.09 -0.04 1.49 1.56 2jnkA4 ILE 123 HG13 -0.00 0.03 -0.10 -0.04 1.21 1.09 2jnkA4 ILE 123 HG23 0.04 0.00 -0.00 -0.04 0.93 0.93 2jnkA4 ILE 123 HD13 0.08 -0.01 -0.25 -0.04 0.88 0.66 2jnkA4 SER 124 H 0.21 0.45 -0.02 -0.55 8.46 8.55 2jnkA4 SER 124 HA 0.17 0.08 0.37 -0.75 4.49 4.36 2jnkA4 SER 124 HB2 0.31 0.04 0.03 -0.04 3.95 4.29 2jnkA4 SER 124 HB3 0.29 0.05 -0.23 -0.04 3.93 4.00 2jnkA4 PHE 125 H 0.29 0.10 -0.32 -0.55 8.34 7.87 2jnkA4 PHE 125 HA 0.08 0.23 0.80 -0.75 4.62 4.97 2jnkA4 PHE 125 HB2 0.07 0.01 0.01 -0.04 3.15 3.20 2jnkA4 PHE 125 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 2jnkA4 PHE 125 HD2 -0.01 0.02 0.02 -0.04 7.28 7.28 2jnkA4 PHE 125 HE2 -0.01 0.01 0.04 -0.04 7.38 7.38 2jnkA4 PHE 125 HZ -0.00 0.06 0.05 -0.04 7.32 7.39 2jnkA4 ILE 126 H 0.10 0.11 -0.26 -0.55 8.25 7.65 2jnkA4 ILE 126 HA -0.26 0.03 0.42 -0.75 4.18 3.62 2jnkA4 ILE 126 HB 0.05 0.05 0.15 -0.04 1.89 2.09 2jnkA4 ILE 126 HG12 -0.02 -0.16 0.08 -0.04 1.49 1.35 2jnkA4 ILE 126 HG13 -0.05 0.19 0.16 -0.04 1.21 1.47 2jnkA4 ILE 126 HG23 -0.10 -0.03 -0.12 -0.04 0.93 0.63 2jnkA4 ILE 126 HD13 -0.90 -0.04 0.00 -0.04 0.88 -0.10 2jnkA4 ASN 127 H -0.00 0.28 -0.60 -0.55 8.53 7.65 2jnkA4 ASN 127 HA -0.04 0.13 0.74 -0.75 4.76 4.83 2jnkA4 ASN 127 HB2 0.03 0.24 0.07 -0.04 2.88 3.19 2jnkA4 ASN 127 HB3 -0.03 -0.02 -0.05 -0.04 2.79 2.65 2jnkA4 ASN 127 HD21 0.01 0.02 -0.07 -0.04 7.03 6.94 2jnkA4 ASN 127 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.63 2jnkA4 HIS 128 H -0.00 0.18 -0.08 -0.55 8.41 7.96 2jnkA4 HIS 128 HA -0.11 0.17 0.78 -0.75 4.63 4.72 2jnkA4 HIS 128 HB2 -0.05 0.16 0.24 -0.04 3.26 3.58 2jnkA4 HIS 128 HB3 -0.06 0.02 0.02 -0.04 3.20 3.13 2jnkA4 HIS 128 HD2 -0.16 0.02 -0.02 -0.04 6.97 6.77 2jnkA4 HIS 128 HE1 -0.05 0.01 -0.02 -0.04 7.75 7.64 2jnkA4 ARG 129 H -0.38 0.58 0.20 -0.55 8.46 8.31 2jnkA4 ARG 129 HA -0.26 0.05 0.37 -0.75 4.34 3.75 2jnkA4 ARG 129 HB2 -1.74 0.15 0.19 -0.04 1.90 0.46 2jnkA4 ARG 129 HB3 -0.55 -0.05 -0.02 -0.04 1.80 1.14 2jnkA4 ARG 129 HG2 -0.27 0.01 0.11 -0.04 1.67 1.48 2jnkA4 ARG 129 HG3 -0.48 -0.06 0.02 -0.04 1.67 1.10 2jnkA4 ARG 129 HD2 -0.09 -0.06 -0.01 -0.04 3.22 3.02 2jnkA4 ARG 129 HD3 -0.20 0.04 -0.29 -0.04 3.22 2.74 2jnkA4 ILE 130 H -0.18 0.04 -0.88 -0.55 8.25 6.68 2jnkA4 ILE 130 HA -0.10 0.15 0.72 -0.75 4.18 4.20 2jnkA4 ILE 130 HB -0.07 0.11 -0.04 -0.04 1.89 1.85 2jnkA4 ILE 130 HG12 -0.08 0.05 0.11 -0.04 1.49 1.53 2jnkA4 ILE 130 HG13 -0.11 0.07 -0.10 -0.04 1.21 1.03 2jnkA4 ILE 130 HG23 -0.03 -0.00 -0.03 -0.04 0.93 0.83 2jnkA4 ILE 130 HD13 -0.17 -0.04 -0.10 -0.04 0.88 0.54 2jnkA4 LEU 131 H -0.14 0.08 -0.26 -0.55 8.37 7.51 2jnkA4 LEU 131 HA -0.11 -0.00 0.33 -0.75 4.35 3.81 2jnkA4 LEU 131 HB2 -0.30 0.21 0.39 -0.04 1.64 1.89 2jnkA4 LEU 131 HB3 -0.36 -0.01 -0.01 -0.04 1.64 1.22 2jnkA4 LEU 131 HG -0.23 -0.07 0.05 -0.04 1.64 1.35 2jnkA4 LEU 131 HD13 -0.29 -0.02 0.04 -0.04 0.93 0.61 2jnkA4 LEU 131 HD23 -0.34 -0.01 -0.01 -0.04 0.89 0.48 2jnkA4 ASN 132 H -0.10 0.53 -0.30 -0.55 8.53 8.12 2jnkA4 ASN 132 HA -0.05 0.01 0.31 -0.75 4.76 4.28 2jnkA4 ASN 132 HB2 -0.03 0.07 -0.05 -0.04 2.88 2.83 2jnkA4 ASN 132 HB3 -0.00 -0.04 0.03 -0.04 2.79 2.74 2jnkA4 ASN 132 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 2jnkA4 ASN 132 HD22 0.03 -0.13 -0.18 -0.04 7.74 7.42 2jnkA4 LEU 133 H -0.06 0.18 -0.61 -0.55 8.37 7.32 2jnkA4 LEU 133 HA -0.05 0.11 0.71 -0.75 4.35 4.37 2jnkA4 LEU 133 HB2 -0.05 0.11 0.20 -0.04 1.64 1.86 2jnkA4 LEU 133 HB3 -0.04 -0.04 0.04 -0.04 1.64 1.56 2jnkA4 LEU 133 HG -0.03 -0.03 0.04 -0.04 1.64 1.58 2jnkA4 LEU 133 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2jnkA4 LEU 133 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.67 2jnkA4 GLU 134 H -0.05 0.40 0.17 -0.55 8.60 8.57 2jnkA4 GLU 134 HA -0.07 0.10 0.38 -0.75 4.29 3.95 2jnkA4 GLU 134 HB2 -0.08 0.17 -0.45 -0.04 2.09 1.69 2jnkA4 GLU 134 HB3 -0.04 -0.12 -0.23 -0.04 1.99 1.56 2jnkA4 GLU 134 HG2 -0.09 -0.12 -0.15 -0.04 2.34 1.94 2jnkA4 GLU 134 HG3 -0.13 0.02 0.15 -0.04 2.34 2.34 2jnkA4 HIS 135 H -0.02 0.13 0.13 -0.55 8.41 8.10 2jnkA4 HIS 135 HA -0.10 0.20 0.80 -0.75 4.63 4.78 2jnkA4 HIS 135 HB2 -0.06 0.03 0.10 -0.04 3.26 3.29 2jnkA4 HIS 135 HB3 0.07 0.01 0.07 -0.04 3.20 3.30 2jnkA4 HIS 135 HD2 0.08 -0.00 -0.03 -0.04 6.97 6.97 2jnkA4 HIS 135 HE1 -0.05 -0.00 -0.02 -0.04 7.75 7.63 2jnkA4 HIS 136 H -0.18 0.15 0.12 -0.55 8.41 7.96 2jnkA4 HIS 136 HA 0.12 0.03 0.72 -0.75 4.63 4.75 2jnkA4 HIS 136 HB2 0.11 0.01 0.01 -0.04 3.26 3.35 2jnkA4 HIS 136 HB3 0.03 0.09 -0.15 -0.04 3.20 3.13 2jnkA4 HIS 136 HD2 0.14 -0.01 -0.03 -0.04 6.97 7.02 2jnkA4 HIS 136 HE1 0.05 0.02 0.03 -0.04 7.75 7.80 2jnkA4 HIS 137 H 0.34 -0.04 0.05 -0.55 8.41 8.22 2jnkA4 HIS 137 HA 0.04 0.18 0.57 -0.75 4.63 4.66 2jnkA4 HIS 137 HB2 -0.05 0.10 -0.27 -0.04 3.26 3.01 2jnkA4 HIS 137 HB3 0.03 -0.10 -0.02 -0.04 3.20 3.07 2jnkA4 HIS 137 HD2 -0.04 0.04 0.10 -0.04 6.97 7.02 2jnkA4 HIS 137 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2jnkA4 HIS 138 H 0.21 0.09 0.09 -0.55 8.41 8.25 2jnkA4 HIS 138 HA -0.39 0.13 0.49 -0.75 4.63 4.11 2jnkA4 HIS 138 HB2 -0.20 0.05 -0.34 -0.04 3.26 2.73 2jnkA4 HIS 138 HB3 -0.09 0.03 0.06 -0.04 3.20 3.15 2jnkA4 HIS 138 HD2 -0.05 -0.00 0.00 -0.04 6.97 6.88 2jnkA4 HIS 138 HE1 0.24 -0.00 0.01 -0.04 7.75 7.95 2jnkA4 HIS 139 H 0.10 -0.04 0.11 -0.55 8.41 8.05 2jnkA4 HIS 139 HA -0.07 0.19 0.52 -0.75 4.63 4.51 2jnkA4 HIS 139 HB2 -0.02 0.05 0.04 -0.04 3.26 3.29 2jnkA4 HIS 139 HB3 -0.01 0.02 0.05 -0.04 3.20 3.22 2jnkA4 HIS 139 HD2 0.03 -0.38 0.11 -0.04 6.97 6.68 2jnkA4 HIS 139 HE1 -0.01 0.05 -0.01 -0.04 7.75 7.74 2jnkA4 HIS 140 H -0.74 -0.02 -0.19 -0.55 8.41 6.91 2jnkA4 HIS 140 HA -0.27 0.04 0.11 -0.75 4.63 3.76 2jnkA4 HIS 140 HB2 -0.13 0.28 -0.24 -0.04 3.26 3.13 2jnkA4 HIS 140 HB3 -0.10 -0.00 0.04 -0.04 3.20 3.09 2jnkA4 HIS 140 HD2 -0.26 0.04 -0.09 -0.04 6.97 6.61 2jnkA4 HIS 140 HE1 0.14 0.01 -0.02 -0.04 7.75 7.84