============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 -12.041 4.269 -19.680 -99.200 -91.000 HIS 4 0.900 -12.134 -4.153 -22.989 -99.200 -91.000 HIS 5 0.900 -6.486 -0.737 -16.998 -99.200 -91.000 HIS 6 0.900 -11.247 -6.434 -12.667 -99.200 -91.000 HIS 7 0.900 -6.472 -10.464 -17.793 -99.200 -91.000 HIS 8 0.900 -11.345 -12.089 -12.529 -99.200 -91.000 HIS 10 0.900 -6.423 -17.960 -12.278 -99.200 -91.000 HIS 16 0.900 -6.380 -7.314 -3.893 -99.200 -91.000 HIS 18 0.900 -7.845 -3.961 -0.733 -99.200 -91.000 HIS 21 0.900 -5.346 11.570 -1.028 -99.200 -91.000 PHE 27 1.000 -8.192 7.234 -4.534 -99.200 -91.000 PHE 33 1.000 1.586 -1.415 -5.640 -99.200 -91.000 TRP 47 1.040 13.066 12.887 0.663 -99.200 -91.000 TRP6 47 1.020 15.160 11.997 0.044 -99.200 -91.000 TYR 62 0.840 -7.265 2.802 9.370 -99.200 -91.000 PHE 81 1.000 11.471 -13.303 8.459 -99.200 -91.000 PHE 82 1.000 3.152 -8.795 8.936 -99.200 -91.000 PHE 85 1.000 -2.618 -11.870 7.095 -99.200 -91.000 PHE 88 1.000 -1.626 -6.376 5.134 -99.200 -91.000 HIS 91 0.900 -7.407 6.900 5.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A5 MET 1 HA -0.12 -0.07 0.22 -0.75 4.52 3.80 2kj6A5 MET 1 HB2 -0.04 -0.01 0.02 -0.04 2.15 2.08 2kj6A5 MET 1 HB3 -0.06 -0.05 -0.02 -0.04 2.03 1.87 2kj6A5 MET 1 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.58 2kj6A5 MET 1 HG3 -0.03 -0.01 0.05 -0.04 2.56 2.52 2kj6A5 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2kj6A5 GLY 2 H -0.32 0.03 0.05 -0.55 8.43 7.65 2kj6A5 GLY 2 HA2 -0.16 -0.04 0.37 -0.51 4.01 3.67 2kj6A5 GLY 2 HA3 -0.09 0.23 0.85 -0.51 4.01 4.48 2kj6A5 HIS 3 H 0.01 0.18 0.07 -0.55 8.41 8.12 2kj6A5 HIS 3 HA -0.02 0.21 0.80 -0.75 4.63 4.87 2kj6A5 HIS 3 HB2 0.01 -0.02 0.17 -0.04 3.26 3.38 2kj6A5 HIS 3 HB3 -0.02 0.02 0.02 -0.04 3.20 3.18 2kj6A5 HIS 3 HD2 -0.06 0.03 -0.01 -0.04 6.97 6.89 2kj6A5 HIS 3 HE1 -0.01 0.00 -0.04 -0.04 7.75 7.66 2kj6A5 HIS 4 H 0.03 0.25 -0.02 -0.55 8.41 8.12 2kj6A5 HIS 4 HA 0.10 0.14 0.96 -0.75 4.63 5.08 2kj6A5 HIS 4 HB2 0.06 0.05 0.17 -0.04 3.26 3.50 2kj6A5 HIS 4 HB3 0.05 0.01 0.09 -0.04 3.20 3.31 2kj6A5 HIS 4 HD2 0.03 0.03 -0.01 -0.04 6.97 6.98 2kj6A5 HIS 4 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2kj6A5 HIS 5 H 0.19 0.42 -0.31 -0.55 8.41 8.17 2kj6A5 HIS 5 HA -0.04 0.17 0.54 -0.75 4.63 4.54 2kj6A5 HIS 5 HB2 -0.02 -0.04 -0.05 -0.04 3.26 3.10 2kj6A5 HIS 5 HB3 0.01 0.03 0.00 -0.04 3.20 3.20 2kj6A5 HIS 5 HD2 -0.06 0.01 0.03 -0.04 6.97 6.91 2kj6A5 HIS 5 HE1 -0.03 0.00 0.02 -0.04 7.75 7.70 2kj6A5 HIS 6 H 0.17 0.01 -0.27 -0.55 8.41 7.77 2kj6A5 HIS 6 HA -0.11 0.15 0.66 -0.75 4.63 4.58 2kj6A5 HIS 6 HB2 -0.02 -0.00 0.05 -0.04 3.26 3.25 2kj6A5 HIS 6 HB3 -0.02 -0.03 0.08 -0.04 3.20 3.19 2kj6A5 HIS 6 HD2 -0.19 -0.04 -0.15 -0.04 6.97 6.55 2kj6A5 HIS 6 HE1 -0.11 0.02 -0.04 -0.04 7.75 7.57 2kj6A5 HIS 7 H -0.45 0.30 0.20 -0.55 8.41 7.91 2kj6A5 HIS 7 HA -0.28 0.09 0.72 -0.75 4.63 4.41 2kj6A5 HIS 7 HB2 -0.15 0.08 -0.28 -0.04 3.26 2.87 2kj6A5 HIS 7 HB3 -0.21 0.05 -0.05 -0.04 3.20 2.95 2kj6A5 HIS 7 HD2 -0.04 0.08 0.03 -0.04 6.97 6.99 2kj6A5 HIS 7 HE1 -0.05 -0.02 -0.03 -0.04 7.75 7.60 2kj6A5 HIS 8 H -0.65 0.07 0.08 -0.55 8.41 7.37 2kj6A5 HIS 8 HA -0.30 0.14 0.56 -0.75 4.63 4.27 2kj6A5 HIS 8 HB2 -0.39 -0.11 0.20 -0.04 3.26 2.92 2kj6A5 HIS 8 HB3 -0.34 0.17 0.08 -0.04 3.20 3.06 2kj6A5 HIS 8 HD2 -0.06 0.05 -0.00 -0.04 6.97 6.90 2kj6A5 HIS 8 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.70 2kj6A5 SER 9 H -0.38 -0.03 0.09 -0.55 8.46 7.59 2kj6A5 SER 9 HA -0.18 -0.04 0.35 -0.75 4.49 3.86 2kj6A5 SER 9 HB2 -0.05 0.31 0.32 -0.04 3.95 4.48 2kj6A5 SER 9 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 2kj6A5 HIS 10 H -0.03 0.13 0.16 -0.55 8.41 8.13 2kj6A5 HIS 10 HA -0.03 0.26 0.78 -0.75 4.63 4.88 2kj6A5 HIS 10 HB2 -0.02 -0.01 0.02 -0.04 3.26 3.20 2kj6A5 HIS 10 HB3 -0.03 -0.07 0.10 -0.04 3.20 3.16 2kj6A5 HIS 10 HD2 -0.05 0.04 0.02 -0.04 6.97 6.93 2kj6A5 HIS 10 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 2kj6A5 GLY 11 H 0.10 0.11 0.03 -0.55 8.43 8.12 2kj6A5 GLY 11 HA2 0.03 -0.04 0.34 -0.51 4.01 3.84 2kj6A5 GLY 11 HA3 0.02 0.27 0.85 -0.51 4.01 4.64 2kj6A5 ASP 12 H 0.00 0.17 0.06 -0.55 8.40 8.08 2kj6A5 ASP 12 HA -0.01 0.17 0.80 -0.75 4.63 4.84 2kj6A5 ASP 12 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 2kj6A5 ASP 12 HB3 -0.01 0.01 0.24 -0.04 2.70 2.90 2kj6A5 ASP 13 H -0.01 0.38 -0.09 -0.55 8.40 8.14 2kj6A5 ASP 13 HA 0.01 0.11 0.54 -0.75 4.63 4.53 2kj6A5 ASP 13 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 2kj6A5 ASP 13 HB3 0.01 0.06 -0.21 -0.04 2.70 2.52 2kj6A5 SER 14 H -0.01 0.13 0.06 -0.55 8.46 8.10 2kj6A5 SER 14 HA 0.01 0.40 0.99 -0.75 4.49 5.14 2kj6A5 SER 14 HB2 -0.07 0.01 -0.08 -0.04 3.95 3.76 2kj6A5 SER 14 HB3 -0.04 0.06 -0.18 -0.04 3.93 3.73 2kj6A5 VAL 15 H 0.08 0.70 0.19 -0.55 8.24 8.66 2kj6A5 VAL 15 HA 0.05 0.17 0.83 -0.75 4.13 4.42 2kj6A5 VAL 15 HB 0.15 0.05 -0.09 -0.04 2.12 2.19 2kj6A5 VAL 15 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 2kj6A5 VAL 15 HG23 0.21 0.03 -0.25 -0.04 0.95 0.90 2kj6A5 HIS 16 H 0.08 0.23 0.11 -0.55 8.41 8.28 2kj6A5 HIS 16 HA -0.03 0.23 0.72 -0.75 4.63 4.79 2kj6A5 HIS 16 HB2 -0.02 -0.02 0.15 -0.04 3.26 3.33 2kj6A5 HIS 16 HB3 -0.09 0.03 0.34 -0.04 3.20 3.44 2kj6A5 HIS 16 HD2 -0.00 0.36 -0.01 -0.04 6.97 7.27 2kj6A5 HIS 16 HE1 0.13 -0.04 -0.03 -0.04 7.75 7.77 2kj6A5 LEU 17 H 0.14 0.43 0.27 -0.55 8.37 8.68 2kj6A5 LEU 17 HA -0.01 0.20 0.82 -0.75 4.35 4.60 2kj6A5 LEU 17 HB2 0.36 -0.01 0.03 -0.04 1.64 1.97 2kj6A5 LEU 17 HB3 0.18 -0.03 -0.11 -0.04 1.64 1.63 2kj6A5 LEU 17 HG 0.26 0.02 -0.32 -0.04 1.64 1.56 2kj6A5 LEU 17 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.95 2kj6A5 LEU 17 HD23 0.27 0.01 -0.21 -0.04 0.89 0.92 2kj6A5 HIS 18 H -0.12 0.83 0.33 -0.55 8.41 8.91 2kj6A5 HIS 18 HA 0.02 0.15 1.01 -0.75 4.63 5.05 2kj6A5 HIS 18 HB2 0.07 -0.08 0.16 -0.04 3.26 3.37 2kj6A5 HIS 18 HB3 0.00 0.02 -0.01 -0.04 3.20 3.17 2kj6A5 HIS 18 HD2 0.05 -0.04 -0.42 -0.04 6.97 6.51 2kj6A5 HIS 18 HE1 -0.82 -0.04 -0.05 -0.04 7.75 6.80 2kj6A5 ILE 19 H 0.14 0.67 0.36 -0.55 8.25 8.87 2kj6A5 ILE 19 HA 0.18 0.03 0.63 -0.75 4.18 4.26 2kj6A5 ILE 19 HB 0.16 0.01 0.16 -0.04 1.89 2.18 2kj6A5 ILE 19 HG12 0.18 -0.06 -0.06 -0.04 1.49 1.51 2kj6A5 ILE 19 HG13 0.20 0.09 -0.02 -0.04 1.21 1.45 2kj6A5 ILE 19 HG23 0.26 -0.02 -0.07 -0.04 0.93 1.06 2kj6A5 ILE 19 HD13 0.24 -0.02 -0.06 -0.04 0.88 1.01 2kj6A5 THR 20 H 0.19 0.71 0.40 -0.55 8.28 9.04 2kj6A5 THR 20 HA 0.46 0.14 0.84 -0.75 4.39 5.08 2kj6A5 THR 20 HB 0.22 -0.09 -0.03 -0.04 4.32 4.38 2kj6A5 THR 20 HG23 0.21 0.04 0.09 -0.04 1.22 1.52 2kj6A5 HIS 21 H 0.20 0.26 0.21 -0.55 8.41 8.53 2kj6A5 HIS 21 HA -0.19 0.11 0.78 -0.75 4.63 4.58 2kj6A5 HIS 21 HB2 -0.52 0.05 0.12 -0.04 3.26 2.87 2kj6A5 HIS 21 HB3 -0.22 -0.23 0.01 -0.04 3.20 2.72 2kj6A5 HIS 21 HD2 -0.13 0.05 -0.01 -0.04 6.97 6.83 2kj6A5 HIS 21 HE1 -0.11 0.04 0.02 -0.04 7.75 7.66 2kj6A5 ALA 22 H -0.50 0.04 0.19 -0.55 8.40 7.58 2kj6A5 ALA 22 HA -0.11 0.19 0.53 -0.75 4.34 4.18 2kj6A5 ALA 22 HB3 -0.09 0.01 0.23 -0.04 1.41 1.52 2kj6A5 ASN 23 H -0.10 0.03 0.06 -0.55 8.53 7.97 2kj6A5 ASN 23 HA 0.02 0.15 0.48 -0.75 4.76 4.65 2kj6A5 ASN 23 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 2kj6A5 ASN 23 HB3 0.03 -0.06 0.08 -0.04 2.79 2.80 2kj6A5 ASN 23 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2kj6A5 ASN 23 HD22 0.01 0.00 0.01 -0.04 7.74 7.73 2kj6A5 LEU 24 H 0.06 -0.01 -0.20 -0.55 8.37 7.67 2kj6A5 LEU 24 HA 0.05 0.12 0.66 -0.75 4.35 4.43 2kj6A5 LEU 24 HB2 -0.14 -0.08 0.12 -0.04 1.64 1.50 2kj6A5 LEU 24 HB3 0.04 0.05 -0.05 -0.04 1.64 1.65 2kj6A5 LEU 24 HG -0.03 -0.07 -0.02 -0.04 1.64 1.48 2kj6A5 LEU 24 HD13 -0.31 0.01 -0.01 -0.04 0.93 0.58 2kj6A5 LEU 24 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 2kj6A5 LYS 25 H 0.08 0.38 -0.05 -0.55 8.42 8.28 2kj6A5 LYS 25 HA 0.17 0.27 0.38 -0.75 4.32 4.39 2kj6A5 LYS 25 HB2 0.11 0.16 0.05 -0.04 1.87 2.15 2kj6A5 LYS 25 HB3 0.08 -0.07 0.05 -0.04 1.79 1.80 2kj6A5 LYS 25 HG2 0.08 -0.04 -0.07 -0.04 1.46 1.39 2kj6A5 LYS 25 HG3 0.17 0.05 0.07 -0.04 1.46 1.71 2kj6A5 LYS 25 HD2 0.06 0.04 0.02 -0.04 1.69 1.77 2kj6A5 LYS 25 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 2kj6A5 LYS 25 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2kj6A5 LYS 25 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2kj6A5 SER 26 H 0.10 0.06 -0.19 -0.55 8.46 7.88 2kj6A5 SER 26 HA 0.09 0.24 0.80 -0.75 4.49 4.86 2kj6A5 SER 26 HB2 0.05 0.01 0.04 -0.04 3.95 4.01 2kj6A5 SER 26 HB3 0.07 -0.02 0.16 -0.04 3.93 4.10 2kj6A5 PHE 27 H 0.22 0.42 -0.60 -0.55 8.34 7.82 2kj6A5 PHE 27 HA 0.02 0.13 0.85 -0.75 4.62 4.86 2kj6A5 PHE 27 HB2 0.04 0.05 0.00 -0.04 3.15 3.20 2kj6A5 PHE 27 HB3 0.05 -0.06 0.29 -0.04 3.06 3.30 2kj6A5 PHE 27 HD2 0.02 -0.00 -0.08 -0.04 7.28 7.17 2kj6A5 PHE 27 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 2kj6A5 PHE 27 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 2kj6A5 SER 28 H -0.10 0.22 -0.07 -0.55 8.46 7.97 2kj6A5 SER 28 HA -0.11 0.15 0.55 -0.75 4.49 4.33 2kj6A5 SER 28 HB2 -0.10 -0.01 0.20 -0.04 3.95 3.99 2kj6A5 SER 28 HB3 -0.09 0.00 0.06 -0.04 3.93 3.86 2kj6A5 ALA 29 H -0.27 0.68 0.10 -0.55 8.40 8.37 2kj6A5 ALA 29 HA -0.25 0.14 0.92 -0.75 4.34 4.40 2kj6A5 ALA 29 HB3 -0.46 0.01 0.04 -0.04 1.41 0.97 2kj6A5 ASP 30 H -0.04 0.21 0.02 -0.55 8.40 8.05 2kj6A5 ASP 30 HA 0.11 0.16 0.92 -0.75 4.63 5.06 2kj6A5 ASP 30 HB2 0.02 -0.03 -0.04 -0.04 2.71 2.62 2kj6A5 ASP 30 HB3 0.06 -0.01 0.10 -0.04 2.70 2.81 2kj6A5 ALA 31 H 0.10 0.55 0.35 -0.55 8.40 8.85 2kj6A5 ALA 31 HA -0.05 0.17 0.88 -0.75 4.34 4.60 2kj6A5 ALA 31 HB3 -0.12 -0.00 -0.04 -0.04 1.41 1.21 2kj6A5 ARG 32 H -0.37 0.22 0.19 -0.55 8.46 7.95 2kj6A5 ARG 32 HA -0.02 0.33 1.00 -0.75 4.34 4.89 2kj6A5 ARG 32 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.73 2kj6A5 ARG 32 HB3 -0.10 0.03 -0.13 -0.04 1.80 1.57 2kj6A5 ARG 32 HG2 -0.14 -0.04 0.08 -0.04 1.67 1.53 2kj6A5 ARG 32 HG3 -0.16 -0.01 0.06 -0.04 1.67 1.53 2kj6A5 ARG 32 HD2 -0.09 -0.01 -0.07 -0.04 3.22 3.01 2kj6A5 ARG 32 HD3 -0.12 0.04 -0.05 -0.04 3.22 3.05 2kj6A5 PHE 33 H 0.12 0.53 0.30 -0.55 8.34 8.73 2kj6A5 PHE 33 HA 0.03 0.23 0.95 -0.75 4.62 5.08 2kj6A5 PHE 33 HB2 0.05 0.03 0.04 -0.04 3.15 3.24 2kj6A5 PHE 33 HB3 0.04 -0.14 0.23 -0.04 3.06 3.15 2kj6A5 PHE 33 HD2 0.05 0.00 -0.04 -0.04 7.28 7.25 2kj6A5 PHE 33 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 2kj6A5 PHE 33 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 2kj6A5 SER 34 H 0.25 0.14 0.22 -0.55 8.46 8.52 2kj6A5 SER 34 HA 0.09 0.33 0.92 -0.75 4.49 5.08 2kj6A5 SER 34 HB2 0.07 -0.06 0.10 -0.04 3.95 4.01 2kj6A5 SER 34 HB3 0.07 0.15 0.08 -0.04 3.93 4.20 2kj6A5 PRO 35 HA 0.09 0.15 0.33 -0.51 4.44 4.51 2kj6A5 PRO 35 HB2 0.06 -0.02 -0.01 -0.04 2.28 2.28 2kj6A5 PRO 35 HB3 0.08 0.08 0.02 -0.04 2.02 2.15 2kj6A5 PRO 35 HG2 0.04 0.10 0.01 -0.04 2.03 2.14 2kj6A5 PRO 35 HG3 0.05 0.07 -0.05 -0.04 2.03 2.07 2kj6A5 PRO 35 HD2 0.05 0.12 0.14 -0.04 3.68 3.95 2kj6A5 PRO 35 HD3 0.06 0.25 0.17 -0.04 3.65 4.08 2kj6A5 GLN 36 H 0.06 0.05 -0.75 -0.55 8.47 7.28 2kj6A5 GLN 36 HA 0.05 0.07 0.62 -0.75 4.36 4.35 2kj6A5 GLN 36 HB2 0.04 0.02 -0.01 -0.04 2.15 2.16 2kj6A5 GLN 36 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2kj6A5 GLN 36 HG2 0.04 0.02 -0.03 -0.04 2.40 2.39 2kj6A5 GLN 36 HG3 0.04 -0.04 -0.04 -0.04 2.39 2.32 2kj6A5 GLN 36 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 2kj6A5 GLN 36 HE22 0.03 0.03 0.00 -0.04 7.69 7.72 2kj6A5 MET 37 H 0.05 0.36 -0.20 -0.55 8.47 8.13 2kj6A5 MET 37 HA 0.00 0.07 0.74 -0.75 4.52 4.59 2kj6A5 MET 37 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2kj6A5 MET 37 HB3 -0.01 0.09 0.19 -0.04 2.03 2.26 2kj6A5 MET 37 HG2 -0.08 0.09 -0.22 -0.04 2.63 2.39 2kj6A5 MET 37 HG3 -0.05 -0.04 -0.00 -0.04 2.56 2.43 2kj6A5 MET 37 HE3 -0.46 0.00 -0.04 -0.04 2.10 1.57 2kj6A5 SER 38 H -0.01 0.14 0.20 -0.55 8.46 8.24 2kj6A5 SER 38 HA -0.01 0.22 0.81 -0.75 4.49 4.75 2kj6A5 SER 38 HB2 -0.02 0.16 0.20 -0.04 3.95 4.24 2kj6A5 SER 38 HB3 -0.00 0.19 0.05 -0.04 3.93 4.13 2kj6A5 VAL 39 H -0.05 0.29 0.31 -0.55 8.24 8.24 2kj6A5 VAL 39 HA -0.06 0.10 0.50 -0.75 4.13 3.92 2kj6A5 VAL 39 HB -0.06 -0.03 0.25 -0.04 2.12 2.23 2kj6A5 VAL 39 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 2kj6A5 VAL 39 HG23 -0.09 0.01 0.09 -0.04 0.95 0.92 2kj6A5 GLU 40 H -0.04 0.75 0.14 -0.55 8.60 8.90 2kj6A5 GLU 40 HA -0.04 0.07 0.38 -0.75 4.29 3.95 2kj6A5 GLU 40 HB2 -0.04 -0.02 -0.00 -0.04 2.09 1.98 2kj6A5 GLU 40 HB3 -0.03 0.02 0.08 -0.04 1.99 2.03 2kj6A5 GLU 40 HG2 -0.04 0.05 0.00 -0.04 2.34 2.31 2kj6A5 GLU 40 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.20 2kj6A5 ALA 41 H -0.02 0.08 -0.49 -0.55 8.40 7.43 2kj6A5 ALA 41 HA 0.00 0.10 0.41 -0.75 4.34 4.10 2kj6A5 ALA 41 HB3 -0.01 0.07 0.12 -0.04 1.41 1.55 2kj6A5 VAL 42 H -0.03 0.40 -0.11 -0.55 8.24 7.94 2kj6A5 VAL 42 HA -0.02 0.06 0.44 -0.75 4.13 3.86 2kj6A5 VAL 42 HB -0.09 0.03 0.06 -0.04 2.12 2.08 2kj6A5 VAL 42 HG13 -0.05 0.03 0.03 -0.04 0.97 0.94 2kj6A5 VAL 42 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.83 2kj6A5 LYS 43 H -0.01 0.48 -0.23 -0.55 8.42 8.10 2kj6A5 LYS 43 HA 0.02 0.04 0.42 -0.75 4.32 4.05 2kj6A5 LYS 43 HB2 -0.03 0.13 0.17 -0.04 1.87 2.11 2kj6A5 LYS 43 HB3 -0.03 -0.04 -0.00 -0.04 1.79 1.68 2kj6A5 LYS 43 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 2kj6A5 LYS 43 HG3 -0.03 0.27 0.03 -0.04 1.46 1.69 2kj6A5 LYS 43 HD2 -0.05 -0.08 -0.10 -0.04 1.69 1.42 2kj6A5 LYS 43 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.54 2kj6A5 LYS 43 HE2 -0.05 0.09 -0.01 -0.04 2.99 2.98 2kj6A5 LYS 43 HE3 -0.05 -0.07 -0.09 -0.04 2.99 2.73 2kj6A5 GLU 44 H 0.04 0.45 -0.24 -0.55 8.60 8.30 2kj6A5 GLU 44 HA 0.25 0.03 0.37 -0.75 4.29 4.19 2kj6A5 GLU 44 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 2kj6A5 GLU 44 HB3 0.08 0.16 0.15 -0.04 1.99 2.34 2kj6A5 GLU 44 HG2 0.23 -0.01 -0.17 -0.04 2.34 2.35 2kj6A5 GLU 44 HG3 0.29 -0.02 0.03 -0.04 2.34 2.60 2kj6A5 LYS 45 H 0.07 0.32 -0.30 -0.55 8.42 7.95 2kj6A5 LYS 45 HA 0.06 0.08 0.40 -0.75 4.32 4.11 2kj6A5 LYS 45 HB2 0.03 0.05 0.12 -0.04 1.87 2.03 2kj6A5 LYS 45 HB3 0.02 0.07 0.11 -0.04 1.79 1.95 2kj6A5 LYS 45 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.37 2kj6A5 LYS 45 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 2kj6A5 LYS 45 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 2kj6A5 LYS 45 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 2kj6A5 LYS 45 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2kj6A5 LYS 45 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2kj6A5 LEU 46 H 0.07 0.61 -0.08 -0.55 8.37 8.43 2kj6A5 LEU 46 HA 0.04 0.02 0.58 -0.75 4.35 4.23 2kj6A5 LEU 46 HB2 0.08 0.14 0.15 -0.04 1.64 1.97 2kj6A5 LEU 46 HB3 0.06 -0.05 0.04 -0.04 1.64 1.65 2kj6A5 LEU 46 HG 0.03 0.21 0.08 -0.04 1.64 1.91 2kj6A5 LEU 46 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 2kj6A5 LEU 46 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2kj6A5 TRP 47 H 0.26 0.55 -0.23 -0.55 7.97 8.00 2kj6A5 TRP 47 HA -0.01 -0.02 0.34 -0.75 4.62 4.17 2kj6A5 TRP 47 HB2 -0.01 0.01 0.06 -0.04 3.23 3.25 2kj6A5 TRP 47 HB3 -0.01 0.16 0.13 -0.04 3.23 3.47 2kj6A5 TRP 47 HD1 -0.01 0.01 -0.23 -0.04 7.22 6.95 2kj6A5 TRP 47 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 2kj6A5 TRP 47 HE3 -0.01 0.10 0.00 -0.04 7.59 7.64 2kj6A5 TRP 47 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 2kj6A5 TRP 47 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.04 2kj6A5 TRP 47 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.11 2kj6A5 LYS 48 H 0.04 0.16 -0.68 -0.55 8.42 7.39 2kj6A5 LYS 48 HA -0.40 0.16 0.80 -0.75 4.32 4.12 2kj6A5 LYS 48 HB2 -0.04 0.07 0.18 -0.04 1.87 2.03 2kj6A5 LYS 48 HB3 -0.13 -0.04 0.03 -0.04 1.79 1.61 2kj6A5 LYS 48 HG2 -0.31 -0.03 -0.02 -0.04 1.46 1.06 2kj6A5 LYS 48 HG3 -0.00 0.25 -0.02 -0.04 1.46 1.65 2kj6A5 LYS 48 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.56 2kj6A5 LYS 48 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2kj6A5 LYS 48 HE2 0.19 0.01 -0.07 -0.04 2.99 3.08 2kj6A5 LYS 48 HE3 0.06 -0.05 -0.05 -0.04 2.99 2.92 2kj6A5 LYS 49 H -0.02 0.50 0.11 -0.55 8.42 8.46 2kj6A5 LYS 49 HA -0.04 0.05 0.41 -0.75 4.32 3.98 2kj6A5 LYS 49 HB2 0.00 0.06 0.16 -0.04 1.87 2.04 2kj6A5 LYS 49 HB3 0.01 -0.06 0.24 -0.04 1.79 1.93 2kj6A5 LYS 49 HG2 -0.00 0.02 -0.17 -0.04 1.46 1.26 2kj6A5 LYS 49 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2kj6A5 LYS 49 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2kj6A5 LYS 49 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2kj6A5 LYS 49 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2kj6A5 LYS 49 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2kj6A5 CYS 50 H -0.01 0.35 0.05 -0.55 8.50 8.34 2kj6A5 CYS 50 HA -0.03 0.25 0.88 -0.75 4.58 4.92 2kj6A5 CYS 50 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 2kj6A5 CYS 50 HB3 0.00 -0.01 0.08 -0.04 2.97 3.00 2kj6A5 GLY 51 H -0.07 0.06 -0.38 -0.55 8.43 7.49 2kj6A5 GLY 51 HA2 -0.18 0.42 0.32 -0.51 4.01 4.07 2kj6A5 GLY 51 HA3 -0.07 0.07 0.53 -0.51 4.01 4.03 2kj6A5 THR 52 H 0.07 0.18 -0.17 -0.55 8.28 7.81 2kj6A5 THR 52 HA 0.07 0.08 0.36 -0.75 4.39 4.14 2kj6A5 THR 52 HB 0.07 -0.06 -0.08 -0.04 4.32 4.22 2kj6A5 THR 52 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 2kj6A5 SER 53 H 0.09 0.24 0.20 -0.55 8.46 8.45 2kj6A5 SER 53 HA 0.08 0.06 0.57 -0.75 4.49 4.44 2kj6A5 SER 53 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 2kj6A5 SER 53 HB3 0.01 -0.07 0.09 -0.04 3.93 3.93 2kj6A5 VAL 54 H -0.02 0.20 0.18 -0.55 8.24 8.05 2kj6A5 VAL 54 HA 0.00 0.16 0.25 -0.75 4.13 3.78 2kj6A5 VAL 54 HB -0.03 0.04 0.12 -0.04 2.12 2.21 2kj6A5 VAL 54 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 2kj6A5 VAL 54 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.77 2kj6A5 ASN 55 H -0.03 0.01 -0.54 -0.55 8.53 7.43 2kj6A5 ASN 55 HA -0.03 0.11 0.51 -0.75 4.76 4.59 2kj6A5 ASN 55 HB2 -0.04 -0.03 0.04 -0.04 2.88 2.82 2kj6A5 ASN 55 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.74 2kj6A5 ASN 55 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.92 2kj6A5 ASN 55 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 2kj6A5 SER 56 H -0.00 0.33 -0.26 -0.55 8.46 7.97 2kj6A5 SER 56 HA -0.01 0.15 0.64 -0.75 4.49 4.52 2kj6A5 SER 56 HB2 -0.00 0.04 0.17 -0.04 3.95 4.12 2kj6A5 SER 56 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.88 2kj6A5 MET 57 H -0.01 0.25 -0.85 -0.55 8.47 7.31 2kj6A5 MET 57 HA -0.02 0.21 0.72 -0.75 4.52 4.69 2kj6A5 MET 57 HB2 -0.00 0.05 -0.28 -0.04 2.15 1.88 2kj6A5 MET 57 HB3 -0.00 -0.07 -0.02 -0.04 2.03 1.90 2kj6A5 MET 57 HG2 -0.02 -0.02 -0.31 -0.04 2.63 2.25 2kj6A5 MET 57 HG3 -0.03 0.07 -0.09 -0.04 2.56 2.47 2kj6A5 MET 57 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.93 2kj6A5 ALA 58 H -0.02 0.22 0.08 -0.55 8.40 8.14 2kj6A5 ALA 58 HA -0.03 0.15 0.65 -0.75 4.34 4.35 2kj6A5 ALA 58 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 2kj6A5 LEU 59 H -0.05 0.18 0.12 -0.55 8.37 8.07 2kj6A5 LEU 59 HA -0.03 0.19 0.90 -0.75 4.35 4.67 2kj6A5 LEU 59 HB2 -0.06 -0.05 0.16 -0.04 1.64 1.64 2kj6A5 LEU 59 HB3 -0.05 -0.01 -0.07 -0.04 1.64 1.47 2kj6A5 LEU 59 HG -0.03 0.09 -0.17 -0.04 1.64 1.49 2kj6A5 LEU 59 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.79 2kj6A5 LEU 59 HD23 -0.01 0.03 -0.18 -0.04 0.89 0.69 2kj6A5 GLU 60 H -0.03 0.61 0.08 -0.55 8.60 8.72 2kj6A5 GLU 60 HA -0.27 0.05 0.72 -0.75 4.29 4.03 2kj6A5 GLU 60 HB2 -0.06 0.23 0.20 -0.04 2.09 2.43 2kj6A5 GLU 60 HB3 -1.12 -0.01 0.05 -0.04 1.99 0.87 2kj6A5 GLU 60 HG2 -0.09 -0.07 -0.13 -0.04 2.34 2.01 2kj6A5 GLU 60 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 2kj6A5 LEU 61 H -0.25 0.21 0.16 -0.55 8.37 7.96 2kj6A5 LEU 61 HA -0.11 0.45 0.88 -0.75 4.35 4.82 2kj6A5 LEU 61 HB2 -0.18 0.01 0.03 -0.04 1.64 1.45 2kj6A5 LEU 61 HB3 -0.22 -0.17 0.15 -0.04 1.64 1.36 2kj6A5 LEU 61 HG -0.31 -0.01 -0.21 -0.04 1.64 1.07 2kj6A5 LEU 61 HD13 -0.10 0.07 -0.22 -0.04 0.93 0.64 2kj6A5 LEU 61 HD23 -0.62 -0.00 -0.14 -0.04 0.89 0.08 2kj6A5 TYR 62 H 0.02 0.59 0.39 -0.55 8.29 8.74 2kj6A5 TYR 62 HA 0.02 0.22 0.98 -0.75 4.56 5.03 2kj6A5 TYR 62 HB2 0.06 -0.02 0.13 -0.04 3.06 3.19 2kj6A5 TYR 62 HB3 0.03 0.15 0.18 -0.04 2.98 3.29 2kj6A5 TYR 62 HD2 0.01 0.19 0.05 -0.04 7.15 7.35 2kj6A5 TYR 62 HE2 -0.28 -0.02 -0.04 -0.04 6.85 6.48 2kj6A5 ASP 63 H 0.20 0.26 0.06 -0.55 8.40 8.37 2kj6A5 ASP 63 HA 0.22 0.49 0.83 -0.75 4.63 5.42 2kj6A5 ASP 63 HB2 0.13 -0.03 0.16 -0.04 2.71 2.93 2kj6A5 ASP 63 HB3 0.19 0.03 -0.09 -0.04 2.70 2.78 2kj6A5 ASP 64 H 0.08 0.06 0.15 -0.55 8.40 8.14 2kj6A5 ASP 64 HA 0.04 0.29 0.75 -0.75 4.63 4.95 2kj6A5 ASP 64 HB2 0.05 0.05 0.00 -0.04 2.71 2.78 2kj6A5 ASP 64 HB3 0.03 -0.05 0.06 -0.04 2.70 2.70 2kj6A5 SER 65 H 0.03 -0.16 0.02 -0.55 8.46 7.80 2kj6A5 SER 65 HA 0.00 0.25 0.59 -0.75 4.49 4.57 2kj6A5 SER 65 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 2kj6A5 SER 65 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 2kj6A5 GLY 66 H 0.03 -0.16 -0.10 -0.55 8.43 7.65 2kj6A5 GLY 66 HA2 0.02 0.27 0.76 -0.51 4.01 4.54 2kj6A5 GLY 66 HA3 0.03 -0.08 0.32 -0.51 4.01 3.77 2kj6A5 SER 67 H 0.06 0.05 -0.04 -0.55 8.46 7.98 2kj6A5 SER 67 HA 0.08 0.22 0.54 -0.75 4.49 4.58 2kj6A5 SER 67 HB2 0.06 -0.11 0.08 -0.04 3.95 3.94 2kj6A5 SER 67 HB3 0.09 0.03 0.03 -0.04 3.93 4.04 2kj6A5 LYS 68 H 0.07 0.18 0.16 -0.55 8.42 8.28 2kj6A5 LYS 68 HA 0.04 0.29 1.02 -0.75 4.32 4.92 2kj6A5 LYS 68 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 2kj6A5 LYS 68 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 2kj6A5 LYS 68 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.36 2kj6A5 LYS 68 HG3 0.11 -0.06 -0.23 -0.04 1.46 1.24 2kj6A5 LYS 68 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2kj6A5 LYS 68 HD3 -0.01 0.04 0.00 -0.04 1.68 1.67 2kj6A5 LYS 68 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 2kj6A5 LYS 68 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2kj6A5 VAL 69 H -0.04 0.74 0.31 -0.55 8.24 8.70 2kj6A5 VAL 69 HA 0.03 0.22 0.85 -0.75 4.13 4.48 2kj6A5 VAL 69 HB 0.02 -0.02 0.12 -0.04 2.12 2.21 2kj6A5 VAL 69 HG13 0.17 -0.02 -0.15 -0.04 0.97 0.93 2kj6A5 VAL 69 HG23 -0.11 0.00 -0.28 -0.04 0.95 0.53 2kj6A5 ALA 70 H -0.11 0.14 0.05 -0.55 8.40 7.93 2kj6A5 ALA 70 HA -0.21 0.02 0.71 -0.75 4.34 4.10 2kj6A5 ALA 70 HB3 -0.15 -0.00 0.21 -0.04 1.41 1.43 2kj6A5 VAL 71 H -0.18 0.22 0.20 -0.55 8.24 7.92 2kj6A5 VAL 71 HA -0.04 0.23 0.56 -0.75 4.13 4.12 2kj6A5 VAL 71 HB -0.11 -0.19 0.12 -0.04 2.12 1.89 2kj6A5 VAL 71 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 2kj6A5 VAL 71 HG23 0.02 0.08 -0.03 -0.04 0.95 0.98 2kj6A5 LEU 72 H -0.14 0.05 0.10 -0.55 8.37 7.83 2kj6A5 LEU 72 HA -0.09 -0.12 0.37 -0.75 4.35 3.76 2kj6A5 LEU 72 HB2 -0.06 0.32 -0.28 -0.04 1.64 1.58 2kj6A5 LEU 72 HB3 -0.05 0.03 0.27 -0.04 1.64 1.84 2kj6A5 LEU 72 HG -0.08 -0.09 0.07 -0.04 1.64 1.50 2kj6A5 LEU 72 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.68 2kj6A5 LEU 72 HD23 -0.06 0.03 0.00 -0.04 0.89 0.82 2kj6A5 SER 73 H -0.06 0.07 -0.24 -0.55 8.46 7.68 2kj6A5 SER 73 HA -0.02 0.26 0.70 -0.75 4.49 4.68 2kj6A5 SER 73 HB2 -0.00 0.11 -0.07 -0.04 3.95 3.96 2kj6A5 SER 73 HB3 0.02 0.00 -0.01 -0.04 3.93 3.90 2kj6A5 ASP 74 H -0.07 -0.11 0.04 -0.55 8.40 7.70 2kj6A5 ASP 74 HA -0.01 0.28 0.75 -0.75 4.63 4.90 2kj6A5 ASP 74 HB2 -0.10 0.08 0.04 -0.04 2.71 2.68 2kj6A5 ASP 74 HB3 -0.04 0.15 -0.12 -0.04 2.70 2.66 2kj6A5 ASP 75 H -0.07 0.05 -0.04 -0.55 8.40 7.79 2kj6A5 ASP 75 HA -0.08 0.05 0.36 -0.75 4.63 4.20 2kj6A5 ASP 75 HB2 -0.06 0.03 0.05 -0.04 2.71 2.68 2kj6A5 ASP 75 HB3 -0.08 -0.00 0.14 -0.04 2.70 2.72 2kj6A5 SER 76 H -0.04 0.11 -0.29 -0.55 8.46 7.69 2kj6A5 SER 76 HA -0.03 0.07 0.89 -0.75 4.49 4.67 2kj6A5 SER 76 HB2 -0.03 0.08 0.10 -0.04 3.95 4.06 2kj6A5 SER 76 HB3 -0.04 0.01 0.03 -0.04 3.93 3.88 2kj6A5 ARG 77 H -0.02 0.19 -0.53 -0.55 8.46 7.55 2kj6A5 ARG 77 HA -0.02 0.23 0.81 -0.75 4.34 4.61 2kj6A5 ARG 77 HB2 0.02 -0.02 -0.00 -0.04 1.90 1.85 2kj6A5 ARG 77 HB3 -0.01 0.08 0.09 -0.04 1.80 1.92 2kj6A5 ARG 77 HG2 -0.02 -0.30 -0.23 -0.04 1.67 1.08 2kj6A5 ARG 77 HG3 0.00 0.17 0.04 -0.04 1.67 1.85 2kj6A5 ARG 77 HD2 -0.03 0.02 -0.41 -0.04 3.22 2.76 2kj6A5 ARG 77 HD3 -0.03 0.02 -0.12 -0.04 3.22 3.05 2kj6A5 PRO 78 HA 0.04 0.08 0.52 -0.51 4.44 4.57 2kj6A5 PRO 78 HB2 0.10 -0.08 0.09 -0.04 2.28 2.34 2kj6A5 PRO 78 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 2kj6A5 PRO 78 HG2 -0.03 0.01 0.15 -0.04 2.03 2.12 2kj6A5 PRO 78 HG3 -0.06 0.09 0.11 -0.04 2.03 2.12 2kj6A5 PRO 78 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 2kj6A5 PRO 78 HD3 -0.03 0.18 0.16 -0.04 3.65 3.92 2kj6A5 LEU 79 H 0.06 0.25 0.17 -0.55 8.37 8.30 2kj6A5 LEU 79 HA 0.12 0.04 0.34 -0.75 4.35 4.09 2kj6A5 LEU 79 HB2 0.04 -0.00 0.10 -0.04 1.64 1.73 2kj6A5 LEU 79 HB3 0.08 0.20 0.04 -0.04 1.64 1.92 2kj6A5 LEU 79 HG 0.18 -0.04 -0.05 -0.04 1.64 1.69 2kj6A5 LEU 79 HD13 0.02 -0.03 0.03 -0.04 0.93 0.92 2kj6A5 LEU 79 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 2kj6A5 GLY 80 H 0.11 0.24 -0.19 -0.55 8.43 8.04 2kj6A5 GLY 80 HA2 0.09 0.05 0.44 -0.51 4.01 4.08 2kj6A5 GLY 80 HA3 0.09 0.03 0.23 -0.51 4.01 3.86 2kj6A5 PHE 81 H 0.25 0.37 -0.50 -0.55 8.34 7.91 2kj6A5 PHE 81 HA 0.03 0.10 0.48 -0.75 4.62 4.47 2kj6A5 PHE 81 HB2 0.04 -0.08 0.08 -0.04 3.15 3.15 2kj6A5 PHE 81 HB3 0.07 0.11 0.04 -0.04 3.06 3.24 2kj6A5 PHE 81 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 2kj6A5 PHE 81 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 2kj6A5 PHE 81 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2kj6A5 PHE 82 H 0.29 0.24 -0.33 -0.55 8.34 7.99 2kj6A5 PHE 82 HA 0.01 0.07 0.49 -0.75 4.62 4.43 2kj6A5 PHE 82 HB2 0.09 -0.09 0.04 -0.04 3.15 3.14 2kj6A5 PHE 82 HB3 0.07 0.17 0.08 -0.04 3.06 3.34 2kj6A5 PHE 82 HD2 0.11 -0.01 -0.20 -0.04 7.28 7.14 2kj6A5 PHE 82 HE2 0.30 -0.06 -0.02 -0.04 7.38 7.56 2kj6A5 PHE 82 HZ 0.21 -0.02 0.02 -0.04 7.32 7.50 2kj6A5 SER 83 H 0.05 0.12 -0.40 -0.55 8.46 7.68 2kj6A5 SER 83 HA -0.10 0.03 0.34 -0.75 4.49 4.01 2kj6A5 SER 83 HB2 -0.22 0.01 -0.11 -0.04 3.95 3.58 2kj6A5 SER 83 HB3 -0.38 0.18 0.33 -0.04 3.93 4.01 2kj6A5 PRO 84 HA 0.35 0.03 0.37 -0.51 4.44 4.69 2kj6A5 PRO 84 HB2 0.06 0.07 -0.05 -0.04 2.28 2.31 2kj6A5 PRO 84 HB3 0.50 -0.02 0.05 -0.04 2.02 2.51 2kj6A5 PRO 84 HG2 0.12 -0.04 -0.03 -0.04 2.03 2.05 2kj6A5 PRO 84 HG3 0.24 0.08 -0.03 -0.04 2.03 2.29 2kj6A5 PRO 84 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 2kj6A5 PRO 84 HD3 0.07 0.10 0.20 -0.04 3.65 3.99 2kj6A5 PHE 85 H -0.77 0.05 0.14 -0.55 8.34 7.21 2kj6A5 PHE 85 HA -0.19 0.28 0.81 -0.75 4.62 4.76 2kj6A5 PHE 85 HB2 -0.67 -0.05 0.08 -0.04 3.15 2.47 2kj6A5 PHE 85 HB3 -0.20 -0.13 0.20 -0.04 3.06 2.90 2kj6A5 PHE 85 HD2 0.11 -0.05 0.04 -0.04 7.28 7.34 2kj6A5 PHE 85 HE2 0.04 0.01 0.01 -0.04 7.38 7.39 2kj6A5 PHE 85 HZ -0.05 0.01 0.01 -0.04 7.32 7.26 2kj6A5 ASP 86 H 0.06 0.16 0.18 -0.55 8.40 8.26 2kj6A5 ASP 86 HA 0.00 0.17 0.93 -0.75 4.63 4.98 2kj6A5 ASP 86 HB2 0.24 0.06 0.21 -0.04 2.71 3.18 2kj6A5 ASP 86 HB3 0.07 0.03 0.07 -0.04 2.70 2.84 2kj6A5 GLY 87 H -0.10 -0.02 -0.13 -0.55 8.43 7.64 2kj6A5 GLY 87 HA2 0.28 0.31 0.84 -0.51 4.01 4.93 2kj6A5 GLY 87 HA3 0.12 -0.09 0.34 -0.51 4.01 3.87 2kj6A5 PHE 88 H -0.01 0.26 -0.28 -0.55 8.34 7.75 2kj6A5 PHE 88 HA 0.11 0.12 0.54 -0.75 4.62 4.63 2kj6A5 PHE 88 HB2 0.03 0.13 0.04 -0.04 3.15 3.31 2kj6A5 PHE 88 HB3 0.06 -0.02 -0.11 -0.04 3.06 2.95 2kj6A5 PHE 88 HD2 0.12 0.06 -0.16 -0.04 7.28 7.25 2kj6A5 PHE 88 HE2 0.27 0.03 -0.01 -0.04 7.38 7.63 2kj6A5 PHE 88 HZ 0.70 0.13 0.03 -0.04 7.32 8.14 2kj6A5 ARG 89 H 0.25 0.69 0.35 -0.55 8.46 9.20 2kj6A5 ARG 89 HA 0.25 0.25 1.04 -0.75 4.34 5.12 2kj6A5 ARG 89 HB2 0.29 -0.05 0.20 -0.04 1.90 2.30 2kj6A5 ARG 89 HB3 0.28 0.03 -0.02 -0.04 1.80 2.06 2kj6A5 ARG 89 HG2 0.26 0.02 -0.11 -0.04 1.67 1.80 2kj6A5 ARG 89 HG3 0.30 0.04 -0.27 -0.04 1.67 1.70 2kj6A5 ARG 89 HD2 0.17 0.03 -0.22 -0.04 3.22 3.16 2kj6A5 ARG 89 HD3 0.16 0.01 -0.09 -0.04 3.22 3.26 2kj6A5 LEU 90 H 0.17 0.71 0.11 -0.55 8.37 8.81 2kj6A5 LEU 90 HA 0.06 0.05 0.62 -0.75 4.35 4.32 2kj6A5 LEU 90 HB2 0.12 0.01 0.08 -0.04 1.64 1.82 2kj6A5 LEU 90 HB3 0.07 -0.02 0.01 -0.04 1.64 1.65 2kj6A5 LEU 90 HG 0.10 -0.01 -0.22 -0.04 1.64 1.47 2kj6A5 LEU 90 HD13 0.06 0.00 -0.13 -0.04 0.93 0.83 2kj6A5 LEU 90 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 2kj6A5 HIS 91 H 0.14 0.61 0.12 -0.55 8.41 8.74 2kj6A5 HIS 91 HA 0.14 0.29 0.84 -0.75 4.63 5.15 2kj6A5 HIS 91 HB2 0.32 -0.02 0.04 -0.04 3.26 3.56 2kj6A5 HIS 91 HB3 0.12 -0.01 0.26 -0.04 3.20 3.53 2kj6A5 HIS 91 HD2 0.16 -0.01 -0.05 -0.04 6.97 7.02 2kj6A5 HIS 91 HE1 0.06 -0.10 -0.05 -0.04 7.75 7.62 2kj6A5 ILE 92 H -0.06 0.72 0.27 -0.55 8.25 8.63 2kj6A5 ILE 92 HA -0.01 0.02 0.47 -0.75 4.18 3.90 2kj6A5 ILE 92 HB -0.10 -0.10 0.17 -0.04 1.89 1.82 2kj6A5 ILE 92 HG12 0.02 -0.04 -0.07 -0.04 1.49 1.37 2kj6A5 ILE 92 HG13 0.06 0.20 0.06 -0.04 1.21 1.48 2kj6A5 ILE 92 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 2kj6A5 ILE 92 HD13 0.12 -0.02 -0.04 -0.04 0.88 0.90 2kj6A5 ILE 93 H -0.01 0.67 0.29 -0.55 8.25 8.66 2kj6A5 ILE 93 HA 0.03 0.11 0.81 -0.75 4.18 4.37 2kj6A5 ILE 93 HB 0.00 -0.13 0.29 -0.04 1.89 2.02 2kj6A5 ILE 93 HG12 0.06 0.07 -0.03 -0.04 1.49 1.55 2kj6A5 ILE 93 HG13 0.03 -0.07 -0.05 -0.04 1.21 1.08 2kj6A5 ILE 93 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 2kj6A5 ILE 93 HD13 0.20 0.02 -0.11 -0.04 0.88 0.95 2kj6A5 ASP 94 H -0.15 0.20 0.04 -0.55 8.40 7.95 2kj6A5 ASP 94 HA -0.11 0.07 0.50 -0.75 4.63 4.33 2kj6A5 ASP 94 HB2 -0.21 -0.10 0.24 -0.04 2.71 2.60 2kj6A5 ASP 94 HB3 -0.16 0.12 0.07 -0.04 2.70 2.69 2kj6A5 LEU 95 H -0.04 0.24 0.26 -0.55 8.37 8.28 2kj6A5 LEU 95 HA -0.02 0.15 0.84 -0.75 4.35 4.57 2kj6A5 LEU 95 HB2 -0.01 0.46 0.19 -0.04 1.64 2.23 2kj6A5 LEU 95 HB3 -0.01 -0.20 0.23 -0.04 1.64 1.62 2kj6A5 LEU 95 HG -0.01 0.05 -0.18 -0.04 1.64 1.46 2kj6A5 LEU 95 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.81 2kj6A5 LEU 95 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2kj6A5 ASP 96 H -0.01 0.11 0.14 -0.55 8.40 8.09 2kj6A5 ASP 96 HA -0.01 0.12 0.58 -0.75 4.63 4.57 2kj6A5 ASP 96 HB2 -0.00 0.04 0.04 -0.04 2.71 2.75 2kj6A5 ASP 96 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.72 2kj6A5 PRO 97 HA 0.01 0.16 0.51 -0.51 4.44 4.61 2kj6A5 PRO 97 HB2 0.01 0.05 0.04 -0.04 2.28 2.34 2kj6A5 PRO 97 HB3 0.01 0.01 -0.02 -0.04 2.02 1.98 2kj6A5 PRO 97 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 2kj6A5 PRO 97 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 2kj6A5 PRO 97 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 2kj6A5 PRO 97 HD3 -0.00 0.32 0.37 -0.04 3.65 4.30