============================================================================= 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 -10.623 1.810 -21.798 -99.200 -91.000 HIS 4 0.900 -11.999 -6.385 -22.164 -99.200 -91.000 HIS 5 0.900 -6.880 -2.035 -15.954 -99.200 -91.000 HIS 6 0.900 -12.072 -8.375 -12.760 -99.200 -91.000 HIS 7 0.900 -6.266 -7.700 -17.771 -99.200 -91.000 HIS 8 0.900 -10.092 -13.804 -12.498 -99.200 -91.000 HIS 10 0.900 -4.344 -19.620 -13.187 -99.200 -91.000 HIS 16 0.900 -6.184 -7.700 -4.208 -99.200 -91.000 HIS 18 0.900 -7.862 -3.056 -0.948 -99.200 -91.000 HIS 21 0.900 -5.958 11.017 -1.114 -99.200 -91.000 PHE 27 1.000 -7.790 7.078 -4.176 -99.200 -91.000 PHE 33 1.000 1.731 -1.695 -6.502 -99.200 -91.000 TRP 47 1.040 11.596 14.105 -0.188 -99.200 -91.000 TRP6 47 1.020 13.889 13.757 -0.617 -99.200 -91.000 TYR 62 0.840 -8.606 2.311 8.575 -99.200 -91.000 PHE 81 1.000 13.246 -11.544 7.560 -99.200 -91.000 PHE 82 1.000 5.137 -8.973 9.461 -99.200 -91.000 PHE 85 1.000 -2.087 -12.169 6.735 -99.200 -91.000 PHE 88 1.000 -2.503 -6.130 6.345 -99.200 -91.000 HIS 91 0.900 -7.139 6.384 6.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kj6A20 MET 1 HA -0.09 -0.08 0.16 -0.75 4.52 3.77 2kj6A20 MET 1 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.09 2kj6A20 MET 1 HB3 -0.01 -0.09 0.04 -0.04 2.03 1.93 2kj6A20 MET 1 HG2 0.00 0.00 0.02 -0.04 2.63 2.62 2kj6A20 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.55 2kj6A20 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 2kj6A20 GLY 2 H -0.10 -0.02 0.07 -0.55 8.43 7.83 2kj6A20 GLY 2 HA2 0.00 0.02 0.23 -0.51 4.01 3.75 2kj6A20 GLY 2 HA3 -0.03 0.21 0.77 -0.51 4.01 4.44 2kj6A20 HIS 3 H 0.05 0.07 0.14 -0.55 8.41 8.13 2kj6A20 HIS 3 HA -0.06 0.17 0.75 -0.75 4.63 4.73 2kj6A20 HIS 3 HB2 -0.02 -0.03 0.18 -0.04 3.26 3.35 2kj6A20 HIS 3 HB3 -0.04 0.01 -0.05 -0.04 3.20 3.08 2kj6A20 HIS 3 HD2 -0.09 0.04 -0.02 -0.04 6.97 6.86 2kj6A20 HIS 3 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.67 2kj6A20 HIS 4 H -0.14 0.28 0.12 -0.55 8.41 8.13 2kj6A20 HIS 4 HA 0.05 0.14 1.00 -0.75 4.63 5.07 2kj6A20 HIS 4 HB2 -0.01 -0.01 0.09 -0.04 3.26 3.29 2kj6A20 HIS 4 HB3 0.01 0.04 0.04 -0.04 3.20 3.25 2kj6A20 HIS 4 HD2 0.02 0.09 0.05 -0.04 6.97 7.09 2kj6A20 HIS 4 HE1 0.06 -0.01 0.05 -0.04 7.75 7.81 2kj6A20 HIS 5 H 0.13 0.24 -0.00 -0.55 8.41 8.23 2kj6A20 HIS 5 HA -0.12 0.21 0.67 -0.75 4.63 4.63 2kj6A20 HIS 5 HB2 -0.07 -0.02 -0.09 -0.04 3.26 3.04 2kj6A20 HIS 5 HB3 -0.04 0.02 0.02 -0.04 3.20 3.15 2kj6A20 HIS 5 HD2 0.04 0.02 0.01 -0.04 6.97 7.00 2kj6A20 HIS 5 HE1 -0.05 0.01 0.01 -0.04 7.75 7.68 2kj6A20 HIS 6 H -0.01 0.01 -0.31 -0.55 8.41 7.56 2kj6A20 HIS 6 HA -0.24 0.12 0.56 -0.75 4.63 4.32 2kj6A20 HIS 6 HB2 -0.10 -0.04 0.07 -0.04 3.26 3.15 2kj6A20 HIS 6 HB3 -0.14 -0.00 0.04 -0.04 3.20 3.05 2kj6A20 HIS 6 HD2 -0.34 -0.06 -0.25 -0.04 6.97 6.28 2kj6A20 HIS 6 HE1 -0.09 0.00 -0.02 -0.04 7.75 7.60 2kj6A20 HIS 7 H -0.46 0.29 0.21 -0.55 8.41 7.90 2kj6A20 HIS 7 HA -0.07 0.08 0.66 -0.75 4.63 4.55 2kj6A20 HIS 7 HB2 -0.19 0.05 -0.03 -0.04 3.26 3.06 2kj6A20 HIS 7 HB3 -0.08 -0.08 -0.06 -0.04 3.20 2.94 2kj6A20 HIS 7 HD2 0.02 -0.06 0.02 -0.04 6.97 6.91 2kj6A20 HIS 7 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.62 2kj6A20 HIS 8 H 0.11 0.06 0.08 -0.55 8.41 8.12 2kj6A20 HIS 8 HA -0.07 0.22 0.87 -0.75 4.63 4.90 2kj6A20 HIS 8 HB2 -0.06 -0.11 0.14 -0.04 3.26 3.20 2kj6A20 HIS 8 HB3 -0.12 0.09 -0.05 -0.04 3.20 3.06 2kj6A20 HIS 8 HD2 -0.00 0.04 -0.01 -0.04 6.97 6.96 2kj6A20 HIS 8 HE1 0.06 0.00 -0.06 -0.04 7.75 7.72 2kj6A20 SER 9 H 0.05 -0.02 0.07 -0.55 8.46 8.02 2kj6A20 SER 9 HA 0.00 -0.05 0.36 -0.75 4.49 4.06 2kj6A20 SER 9 HB2 -0.03 0.26 0.20 -0.04 3.95 4.34 2kj6A20 SER 9 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.83 2kj6A20 HIS 10 H 0.08 0.10 0.03 -0.55 8.41 8.08 2kj6A20 HIS 10 HA 0.01 0.19 0.60 -0.75 4.63 4.67 2kj6A20 HIS 10 HB2 0.01 -0.03 0.19 -0.04 3.26 3.39 2kj6A20 HIS 10 HB3 0.00 0.03 0.11 -0.04 3.20 3.31 2kj6A20 HIS 10 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 2kj6A20 HIS 10 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 2kj6A20 GLY 11 H 0.01 0.67 -0.06 -0.55 8.43 8.50 2kj6A20 GLY 11 HA2 0.03 0.09 0.85 -0.51 4.01 4.48 2kj6A20 GLY 11 HA3 0.01 0.08 0.16 -0.51 4.01 3.74 2kj6A20 ASP 12 H 0.02 0.09 0.12 -0.55 8.40 8.07 2kj6A20 ASP 12 HA 0.02 0.20 0.65 -0.75 4.63 4.75 2kj6A20 ASP 12 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 2kj6A20 ASP 12 HB3 0.02 -0.04 0.10 -0.04 2.70 2.73 2kj6A20 ASP 13 H 0.01 -0.00 0.04 -0.55 8.40 7.89 2kj6A20 ASP 13 HA 0.01 0.18 0.77 -0.75 4.63 4.84 2kj6A20 ASP 13 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 2kj6A20 ASP 13 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2kj6A20 SER 14 H 0.00 0.30 0.03 -0.55 8.46 8.25 2kj6A20 SER 14 HA -0.03 0.15 0.28 -0.75 4.49 4.14 2kj6A20 SER 14 HB2 -0.15 -0.03 -0.11 -0.04 3.95 3.63 2kj6A20 SER 14 HB3 -0.06 0.11 -0.12 -0.04 3.93 3.81 2kj6A20 VAL 15 H 0.00 0.77 0.27 -0.55 8.24 8.73 2kj6A20 VAL 15 HA 0.00 0.14 0.94 -0.75 4.13 4.47 2kj6A20 VAL 15 HB 0.16 0.06 -0.08 -0.04 2.12 2.22 2kj6A20 VAL 15 HG13 0.09 -0.02 -0.26 -0.04 0.97 0.74 2kj6A20 VAL 15 HG23 0.13 0.03 -0.11 -0.04 0.95 0.95 2kj6A20 HIS 16 H 0.13 0.09 0.20 -0.55 8.41 8.29 2kj6A20 HIS 16 HA -0.06 0.18 0.64 -0.75 4.63 4.64 2kj6A20 HIS 16 HB2 0.12 0.27 0.34 -0.04 3.26 3.95 2kj6A20 HIS 16 HB3 -0.37 -0.05 0.05 -0.04 3.20 2.79 2kj6A20 HIS 16 HD2 -0.15 0.03 -0.22 -0.04 6.97 6.58 2kj6A20 HIS 16 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2kj6A20 LEU 17 H 0.16 0.51 0.17 -0.55 8.37 8.66 2kj6A20 LEU 17 HA 0.23 0.13 0.75 -0.75 4.35 4.71 2kj6A20 LEU 17 HB2 0.39 0.03 0.30 -0.04 1.64 2.32 2kj6A20 LEU 17 HB3 0.19 -0.03 0.07 -0.04 1.64 1.82 2kj6A20 LEU 17 HG 0.27 0.06 -0.02 -0.04 1.64 1.91 2kj6A20 LEU 17 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 2kj6A20 LEU 17 HD23 0.14 0.00 -0.10 -0.04 0.89 0.89 2kj6A20 HIS 18 H 0.34 0.66 0.29 -0.55 8.41 9.16 2kj6A20 HIS 18 HA 0.08 -0.02 0.45 -0.75 4.63 4.38 2kj6A20 HIS 18 HB2 0.14 0.05 0.38 -0.04 3.26 3.79 2kj6A20 HIS 18 HB3 0.08 0.01 0.07 -0.04 3.20 3.33 2kj6A20 HIS 18 HD2 0.14 0.35 0.25 -0.04 6.97 7.66 2kj6A20 HIS 18 HE1 -0.11 -0.01 -0.01 -0.04 7.75 7.57 2kj6A20 ILE 19 H 0.11 0.47 0.09 -0.55 8.25 8.36 2kj6A20 ILE 19 HA 0.21 0.07 0.61 -0.75 4.18 4.31 2kj6A20 ILE 19 HB 0.08 0.00 0.17 -0.04 1.89 2.10 2kj6A20 ILE 19 HG12 0.15 -0.07 0.03 -0.04 1.49 1.56 2kj6A20 ILE 19 HG13 0.16 0.18 0.13 -0.04 1.21 1.64 2kj6A20 ILE 19 HG23 0.32 -0.01 -0.10 -0.04 0.93 1.10 2kj6A20 ILE 19 HD13 0.16 0.01 0.07 -0.04 0.88 1.08 2kj6A20 THR 20 H 0.29 0.79 0.42 -0.55 8.28 9.24 2kj6A20 THR 20 HA 0.53 0.20 0.98 -0.75 4.39 5.35 2kj6A20 THR 20 HB 0.31 -0.10 -0.08 -0.04 4.32 4.41 2kj6A20 THR 20 HG23 0.22 0.05 0.06 -0.04 1.22 1.51 2kj6A20 HIS 21 H 0.47 0.23 0.17 -0.55 8.41 8.73 2kj6A20 HIS 21 HA 0.10 0.13 0.79 -0.75 4.63 4.89 2kj6A20 HIS 21 HB2 -0.35 0.08 0.11 -0.04 3.26 3.07 2kj6A20 HIS 21 HB3 -0.09 -0.26 0.02 -0.04 3.20 2.82 2kj6A20 HIS 21 HD2 0.01 0.04 -0.17 -0.04 6.97 6.80 2kj6A20 HIS 21 HE1 -0.09 0.02 -0.00 -0.04 7.75 7.64 2kj6A20 ALA 22 H -0.13 0.08 0.20 -0.55 8.40 8.00 2kj6A20 ALA 22 HA 0.30 0.17 0.62 -0.75 4.34 4.68 2kj6A20 ALA 22 HB3 -0.07 0.04 0.15 -0.04 1.41 1.49 2kj6A20 ASN 23 H 0.05 -0.01 0.05 -0.55 8.53 8.07 2kj6A20 ASN 23 HA 0.05 0.15 0.47 -0.75 4.76 4.68 2kj6A20 ASN 23 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 2kj6A20 ASN 23 HB3 0.08 -0.10 0.12 -0.04 2.79 2.85 2kj6A20 ASN 23 HD21 0.02 0.02 0.02 -0.04 7.03 7.06 2kj6A20 ASN 23 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 2kj6A20 LEU 24 H 0.08 -0.01 -0.12 -0.55 8.37 7.78 2kj6A20 LEU 24 HA 0.03 0.06 0.48 -0.75 4.35 4.17 2kj6A20 LEU 24 HB2 -0.17 -0.06 0.06 -0.04 1.64 1.42 2kj6A20 LEU 24 HB3 0.01 0.09 -0.17 -0.04 1.64 1.54 2kj6A20 LEU 24 HG -0.11 -0.08 0.00 -0.04 1.64 1.41 2kj6A20 LEU 24 HD13 -0.40 0.02 -0.02 -0.04 0.93 0.49 2kj6A20 LEU 24 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.80 2kj6A20 LYS 25 H 0.06 0.21 0.15 -0.55 8.42 8.28 2kj6A20 LYS 25 HA 0.08 0.18 0.34 -0.75 4.32 4.17 2kj6A20 LYS 25 HB2 0.04 0.10 0.09 -0.04 1.87 2.07 2kj6A20 LYS 25 HB3 0.04 -0.10 0.14 -0.04 1.79 1.82 2kj6A20 LYS 25 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2kj6A20 LYS 25 HG3 0.02 -0.03 -0.26 -0.04 1.46 1.15 2kj6A20 LYS 25 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 2kj6A20 LYS 25 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2kj6A20 LYS 25 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.87 2kj6A20 LYS 25 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 2kj6A20 SER 26 H 0.07 0.07 -0.09 -0.55 8.46 7.97 2kj6A20 SER 26 HA 0.08 0.16 0.70 -0.75 4.49 4.68 2kj6A20 SER 26 HB2 0.04 0.01 0.05 -0.04 3.95 4.01 2kj6A20 SER 26 HB3 0.06 -0.01 0.18 -0.04 3.93 4.12 2kj6A20 PHE 27 H 0.20 0.41 -0.09 -0.55 8.34 8.31 2kj6A20 PHE 27 HA 0.03 0.15 0.85 -0.75 4.62 4.90 2kj6A20 PHE 27 HB2 0.06 0.03 -0.19 -0.04 3.15 3.02 2kj6A20 PHE 27 HB3 0.11 -0.06 0.23 -0.04 3.06 3.30 2kj6A20 PHE 27 HD2 0.07 -0.04 -0.02 -0.04 7.28 7.26 2kj6A20 PHE 27 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 2kj6A20 PHE 27 HZ -0.05 -0.01 -0.06 -0.04 7.32 7.17 2kj6A20 SER 28 H -0.03 0.20 -0.08 -0.55 8.46 8.00 2kj6A20 SER 28 HA -0.05 0.09 0.75 -0.75 4.49 4.52 2kj6A20 SER 28 HB2 -0.05 0.03 0.19 -0.04 3.95 4.08 2kj6A20 SER 28 HB3 -0.04 0.01 0.08 -0.04 3.93 3.95 2kj6A20 ALA 29 H -0.25 0.40 0.12 -0.55 8.40 8.12 2kj6A20 ALA 29 HA -0.25 0.21 0.78 -0.75 4.34 4.32 2kj6A20 ALA 29 HB3 -0.58 0.04 0.07 -0.04 1.41 0.91 2kj6A20 ASP 30 H -0.13 0.04 -0.08 -0.55 8.40 7.69 2kj6A20 ASP 30 HA -0.07 0.38 0.54 -0.75 4.63 4.73 2kj6A20 ASP 30 HB2 -0.50 -0.01 -0.25 -0.04 2.71 1.91 2kj6A20 ASP 30 HB3 -0.62 -0.06 0.00 -0.04 2.70 1.99 2kj6A20 ALA 31 H -0.01 0.30 0.34 -0.55 8.40 8.49 2kj6A20 ALA 31 HA -0.20 0.19 0.95 -0.75 4.34 4.53 2kj6A20 ALA 31 HB3 -0.49 0.01 0.03 -0.04 1.41 0.92 2kj6A20 ARG 32 H -0.30 0.17 0.10 -0.55 8.46 7.88 2kj6A20 ARG 32 HA -0.23 0.25 0.62 -0.75 4.34 4.22 2kj6A20 ARG 32 HB2 -0.18 0.02 0.01 -0.04 1.90 1.71 2kj6A20 ARG 32 HB3 -0.23 0.02 0.03 -0.04 1.80 1.58 2kj6A20 ARG 32 HG2 -0.20 -0.03 0.16 -0.04 1.67 1.55 2kj6A20 ARG 32 HG3 -0.20 -0.03 0.18 -0.04 1.67 1.59 2kj6A20 ARG 32 HD2 -0.12 0.02 0.00 -0.04 3.22 3.08 2kj6A20 ARG 32 HD3 -0.13 0.06 0.03 -0.04 3.22 3.13 2kj6A20 PHE 33 H -0.01 0.58 0.44 -0.55 8.34 8.80 2kj6A20 PHE 33 HA -0.02 0.16 0.93 -0.75 4.62 4.95 2kj6A20 PHE 33 HB2 0.01 -0.00 0.09 -0.04 3.15 3.20 2kj6A20 PHE 33 HB3 0.00 0.03 0.09 -0.04 3.06 3.14 2kj6A20 PHE 33 HD2 0.01 -0.00 0.07 -0.04 7.28 7.31 2kj6A20 PHE 33 HE2 0.01 0.02 0.04 -0.04 7.38 7.41 2kj6A20 PHE 33 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 2kj6A20 SER 34 H 0.17 0.14 0.14 -0.55 8.46 8.37 2kj6A20 SER 34 HA 0.05 0.19 0.62 -0.75 4.49 4.60 2kj6A20 SER 34 HB2 0.06 -0.06 0.08 -0.04 3.95 3.99 2kj6A20 SER 34 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 2kj6A20 PRO 35 HA 0.05 0.12 0.22 -0.51 4.44 4.32 2kj6A20 PRO 35 HB2 0.03 -0.02 0.03 -0.04 2.28 2.29 2kj6A20 PRO 35 HB3 0.04 0.08 0.02 -0.04 2.02 2.13 2kj6A20 PRO 35 HG2 0.02 0.09 0.02 -0.04 2.03 2.12 2kj6A20 PRO 35 HG3 0.04 0.09 -0.04 -0.04 2.03 2.09 2kj6A20 PRO 35 HD2 0.03 0.11 0.04 -0.04 3.68 3.83 2kj6A20 PRO 35 HD3 0.04 0.13 0.11 -0.04 3.65 3.88 2kj6A20 GLN 36 H 0.04 0.48 -0.96 -0.55 8.47 7.48 2kj6A20 GLN 36 HA 0.02 0.07 0.84 -0.75 4.36 4.53 2kj6A20 GLN 36 HB2 0.03 0.04 -0.03 -0.04 2.15 2.14 2kj6A20 GLN 36 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 2kj6A20 GLN 36 HG2 0.03 0.01 -0.15 -0.04 2.40 2.25 2kj6A20 GLN 36 HG3 0.03 -0.06 -0.30 -0.04 2.39 2.02 2kj6A20 GLN 36 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 2kj6A20 GLN 36 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2kj6A20 MET 37 H -0.00 0.21 -0.17 -0.55 8.47 7.96 2kj6A20 MET 37 HA -0.03 0.16 0.96 -0.75 4.52 4.85 2kj6A20 MET 37 HB2 -0.06 0.02 0.00 -0.04 2.15 2.08 2kj6A20 MET 37 HB3 -0.11 0.02 0.16 -0.04 2.03 2.06 2kj6A20 MET 37 HG2 -0.12 0.04 -0.20 -0.04 2.63 2.31 2kj6A20 MET 37 HG3 -0.08 0.00 0.03 -0.04 2.56 2.47 2kj6A20 MET 37 HE3 -0.70 -0.00 -0.01 -0.04 2.10 1.35 2kj6A20 SER 38 H -0.03 0.17 0.07 -0.55 8.46 8.13 2kj6A20 SER 38 HA -0.04 0.14 0.57 -0.75 4.49 4.40 2kj6A20 SER 38 HB2 -0.03 -0.09 0.06 -0.04 3.95 3.84 2kj6A20 SER 38 HB3 -0.04 0.24 0.12 -0.04 3.93 4.21 2kj6A20 VAL 39 H -0.05 0.24 0.30 -0.55 8.24 8.17 2kj6A20 VAL 39 HA -0.05 0.08 0.46 -0.75 4.13 3.87 2kj6A20 VAL 39 HB -0.06 -0.03 0.18 -0.04 2.12 2.17 2kj6A20 VAL 39 HG13 -0.05 0.01 0.00 -0.04 0.97 0.90 2kj6A20 VAL 39 HG23 -0.06 0.02 0.08 -0.04 0.95 0.95 2kj6A20 GLU 40 H -0.05 0.57 -0.04 -0.55 8.60 8.54 2kj6A20 GLU 40 HA -0.06 0.05 0.37 -0.75 4.29 3.90 2kj6A20 GLU 40 HB2 -0.05 0.05 0.11 -0.04 2.09 2.16 2kj6A20 GLU 40 HB3 -0.04 -0.02 0.02 -0.04 1.99 1.91 2kj6A20 GLU 40 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.14 2kj6A20 GLU 40 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.27 2kj6A20 ALA 41 H -0.04 0.30 -0.53 -0.55 8.40 7.59 2kj6A20 ALA 41 HA -0.01 0.12 0.51 -0.75 4.34 4.20 2kj6A20 ALA 41 HB3 -0.03 0.04 0.06 -0.04 1.41 1.45 2kj6A20 VAL 42 H -0.04 0.26 -0.05 -0.55 8.24 7.87 2kj6A20 VAL 42 HA -0.02 0.08 0.36 -0.75 4.13 3.80 2kj6A20 VAL 42 HB -0.08 0.04 0.07 -0.04 2.12 2.11 2kj6A20 VAL 42 HG13 -0.03 0.02 0.05 -0.04 0.97 0.96 2kj6A20 VAL 42 HG23 -0.02 0.01 -0.01 -0.04 0.95 0.89 2kj6A20 LYS 43 H -0.02 0.52 -0.17 -0.55 8.42 8.19 2kj6A20 LYS 43 HA 0.02 0.07 0.49 -0.75 4.32 4.14 2kj6A20 LYS 43 HB2 -0.05 0.10 0.09 -0.04 1.87 1.97 2kj6A20 LYS 43 HB3 -0.06 -0.02 0.00 -0.04 1.79 1.67 2kj6A20 LYS 43 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 2kj6A20 LYS 43 HG3 -0.04 0.08 0.04 -0.04 1.46 1.50 2kj6A20 LYS 43 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.51 2kj6A20 LYS 43 HD3 -0.09 -0.01 -0.00 -0.04 1.68 1.54 2kj6A20 LYS 43 HE2 -0.05 0.10 0.03 -0.04 2.99 3.03 2kj6A20 LYS 43 HE3 -0.05 -0.07 -0.02 -0.04 2.99 2.81 2kj6A20 GLU 44 H 0.02 0.30 -0.31 -0.55 8.60 8.06 2kj6A20 GLU 44 HA 0.22 0.03 0.42 -0.75 4.29 4.21 2kj6A20 GLU 44 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 2kj6A20 GLU 44 HB3 0.06 0.16 0.17 -0.04 1.99 2.34 2kj6A20 GLU 44 HG2 0.19 -0.01 -0.10 -0.04 2.34 2.37 2kj6A20 GLU 44 HG3 0.23 -0.02 0.05 -0.04 2.34 2.55 2kj6A20 LYS 45 H 0.06 0.44 -0.23 -0.55 8.42 8.14 2kj6A20 LYS 45 HA 0.06 0.06 0.32 -0.75 4.32 4.00 2kj6A20 LYS 45 HB2 0.02 0.10 0.10 -0.04 1.87 2.05 2kj6A20 LYS 45 HB3 0.03 0.06 0.08 -0.04 1.79 1.91 2kj6A20 LYS 45 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 2kj6A20 LYS 45 HG3 0.03 -0.00 0.04 -0.04 1.46 1.48 2kj6A20 LYS 45 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2kj6A20 LYS 45 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2kj6A20 LYS 45 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2kj6A20 LYS 45 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2kj6A20 LEU 46 H 0.09 0.47 -0.24 -0.55 8.37 8.13 2kj6A20 LEU 46 HA 0.06 0.09 0.69 -0.75 4.35 4.44 2kj6A20 LEU 46 HB2 0.09 0.11 0.17 -0.04 1.64 1.96 2kj6A20 LEU 46 HB3 0.08 -0.06 0.04 -0.04 1.64 1.66 2kj6A20 LEU 46 HG 0.05 0.14 0.05 -0.04 1.64 1.84 2kj6A20 LEU 46 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 2kj6A20 LEU 46 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 2kj6A20 TRP 47 H 0.26 0.53 -0.10 -0.55 7.97 8.11 2kj6A20 TRP 47 HA -0.01 0.06 0.48 -0.75 4.62 4.40 2kj6A20 TRP 47 HB2 -0.01 0.07 0.17 -0.04 3.23 3.42 2kj6A20 TRP 47 HB3 -0.01 0.09 0.19 -0.04 3.23 3.46 2kj6A20 TRP 47 HD1 -0.01 0.31 -0.12 -0.04 7.22 7.35 2kj6A20 TRP 47 HE1 -0.01 -0.03 -0.12 -0.04 10.20 10.00 2kj6A20 TRP 47 HE3 -0.01 0.06 -0.02 -0.04 7.59 7.57 2kj6A20 TRP 47 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2kj6A20 TRP 47 HZ3 -0.01 -0.00 -0.03 -0.04 7.13 7.05 2kj6A20 TRP 47 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 2kj6A20 LYS 48 H 0.13 0.49 -0.30 -0.55 8.42 8.19 2kj6A20 LYS 48 HA -0.29 0.12 0.68 -0.75 4.32 4.08 2kj6A20 LYS 48 HB2 0.03 0.08 0.06 -0.04 1.87 2.00 2kj6A20 LYS 48 HB3 -0.06 -0.03 0.14 -0.04 1.79 1.80 2kj6A20 LYS 48 HG2 -0.20 -0.02 -0.01 -0.04 1.46 1.20 2kj6A20 LYS 48 HG3 0.15 0.02 -0.03 -0.04 1.46 1.55 2kj6A20 LYS 48 HD2 0.10 0.00 -0.06 -0.04 1.69 1.70 2kj6A20 LYS 48 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.64 2kj6A20 LYS 48 HE2 0.30 -0.02 -0.02 -0.04 2.99 3.21 2kj6A20 LYS 48 HE3 0.11 -0.03 -0.02 -0.04 2.99 3.01 2kj6A20 LYS 49 H -0.00 0.14 -0.73 -0.55 8.42 7.28 2kj6A20 LYS 49 HA -0.02 0.18 0.91 -0.75 4.32 4.63 2kj6A20 LYS 49 HB2 0.02 0.15 0.15 -0.04 1.87 2.15 2kj6A20 LYS 49 HB3 0.03 -0.03 0.32 -0.04 1.79 2.07 2kj6A20 LYS 49 HG2 0.01 -0.00 -0.25 -0.04 1.46 1.18 2kj6A20 LYS 49 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2kj6A20 LYS 49 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 2kj6A20 LYS 49 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2kj6A20 LYS 49 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.94 2kj6A20 LYS 49 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 2kj6A20 CYS 50 H 0.00 0.53 0.22 -0.55 8.50 8.71 2kj6A20 CYS 50 HA -0.02 0.19 0.68 -0.75 4.58 4.68 2kj6A20 CYS 50 HB2 0.02 -0.03 0.04 -0.04 2.97 2.97 2kj6A20 CYS 50 HB3 0.01 -0.00 0.07 -0.04 2.97 3.01 2kj6A20 GLY 51 H -0.10 0.11 -0.19 -0.55 8.43 7.70 2kj6A20 GLY 51 HA2 -0.34 0.28 0.36 -0.51 4.01 3.80 2kj6A20 GLY 51 HA3 -0.15 0.05 0.45 -0.51 4.01 3.85 2kj6A20 THR 52 H 0.04 0.08 -0.09 -0.55 8.28 7.77 2kj6A20 THR 52 HA 0.07 0.18 0.83 -0.75 4.39 4.71 2kj6A20 THR 52 HB 0.08 -0.05 -0.07 -0.04 4.32 4.24 2kj6A20 THR 52 HG23 0.05 0.03 -0.10 -0.04 1.22 1.16 2kj6A20 SER 53 H 0.13 0.20 0.13 -0.55 8.46 8.37 2kj6A20 SER 53 HA 0.24 0.09 0.60 -0.75 4.49 4.66 2kj6A20 SER 53 HB2 0.07 0.03 0.17 -0.04 3.95 4.17 2kj6A20 SER 53 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 2kj6A20 VAL 54 H -0.02 0.20 0.20 -0.55 8.24 8.07 2kj6A20 VAL 54 HA 0.02 0.12 0.22 -0.75 4.13 3.74 2kj6A20 VAL 54 HB -0.03 0.09 0.20 -0.04 2.12 2.34 2kj6A20 VAL 54 HG13 0.03 0.01 0.09 -0.04 0.97 1.05 2kj6A20 VAL 54 HG23 -0.13 -0.01 -0.03 -0.04 0.95 0.74 2kj6A20 ASN 55 H -0.01 0.03 -0.79 -0.55 8.53 7.21 2kj6A20 ASN 55 HA -0.04 0.12 0.43 -0.75 4.76 4.51 2kj6A20 ASN 55 HB2 -0.04 -0.04 0.03 -0.04 2.88 2.80 2kj6A20 ASN 55 HB3 -0.01 0.04 -0.03 -0.04 2.79 2.75 2kj6A20 ASN 55 HD21 -0.01 0.03 -0.15 -0.04 7.03 6.85 2kj6A20 ASN 55 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2kj6A20 SER 56 H -0.00 0.32 -0.30 -0.55 8.46 7.94 2kj6A20 SER 56 HA -0.02 0.13 0.70 -0.75 4.49 4.55 2kj6A20 SER 56 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 2kj6A20 SER 56 HB3 -0.01 0.04 0.18 -0.04 3.93 4.10 2kj6A20 MET 57 H -0.02 0.35 -0.55 -0.55 8.47 7.69 2kj6A20 MET 57 HA -0.05 0.42 1.00 -0.75 4.52 5.13 2kj6A20 MET 57 HB2 -0.02 -0.00 -0.27 -0.04 2.15 1.81 2kj6A20 MET 57 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.95 2kj6A20 MET 57 HG2 -0.03 -0.03 -0.39 -0.04 2.63 2.14 2kj6A20 MET 57 HG3 -0.06 -0.00 -0.30 -0.04 2.56 2.15 2kj6A20 MET 57 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.99 2kj6A20 ALA 58 H -0.07 0.47 0.24 -0.55 8.40 8.50 2kj6A20 ALA 58 HA -0.05 0.18 0.94 -0.75 4.34 4.65 2kj6A20 ALA 58 HB3 -0.06 0.01 0.01 -0.04 1.41 1.34 2kj6A20 LEU 59 H -0.05 0.15 0.11 -0.55 8.37 8.03 2kj6A20 LEU 59 HA -0.04 0.19 0.85 -0.75 4.35 4.59 2kj6A20 LEU 59 HB2 -0.03 -0.07 0.14 -0.04 1.64 1.64 2kj6A20 LEU 59 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 2kj6A20 LEU 59 HG -0.02 0.02 -0.12 -0.04 1.64 1.47 2kj6A20 LEU 59 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2kj6A20 LEU 59 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 2kj6A20 GLU 60 H -0.07 0.76 0.25 -0.55 8.60 9.00 2kj6A20 GLU 60 HA -0.07 0.09 0.71 -0.75 4.29 4.26 2kj6A20 GLU 60 HB2 -0.14 0.04 0.05 -0.04 2.09 2.00 2kj6A20 GLU 60 HB3 -0.07 0.02 0.05 -0.04 1.99 1.95 2kj6A20 GLU 60 HG2 -0.11 -0.07 0.06 -0.04 2.34 2.19 2kj6A20 GLU 60 HG3 -0.09 0.03 -0.03 -0.04 2.34 2.21 2kj6A20 LEU 61 H -0.10 0.14 0.06 -0.55 8.37 7.92 2kj6A20 LEU 61 HA 0.05 0.45 1.13 -0.75 4.35 5.23 2kj6A20 LEU 61 HB2 -0.03 -0.02 -0.20 -0.04 1.64 1.36 2kj6A20 LEU 61 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 2kj6A20 LEU 61 HG 0.23 0.04 -0.19 -0.04 1.64 1.68 2kj6A20 LEU 61 HD13 0.08 0.05 -0.14 -0.04 0.93 0.87 2kj6A20 LEU 61 HD23 -0.33 0.02 0.08 -0.04 0.89 0.62 2kj6A20 TYR 62 H 0.11 0.45 0.29 -0.55 8.29 8.59 2kj6A20 TYR 62 HA 0.09 0.18 1.10 -0.75 4.56 5.19 2kj6A20 TYR 62 HB2 0.03 -0.07 0.14 -0.04 3.06 3.13 2kj6A20 TYR 62 HB3 0.01 0.14 0.09 -0.04 2.98 3.18 2kj6A20 TYR 62 HD2 -0.03 0.09 -0.01 -0.04 7.15 7.16 2kj6A20 TYR 62 HE2 -0.46 0.02 -0.07 -0.04 6.85 6.30 2kj6A20 ASP 63 H 0.20 0.51 0.17 -0.55 8.40 8.73 2kj6A20 ASP 63 HA -0.08 0.35 1.09 -0.75 4.63 5.25 2kj6A20 ASP 63 HB2 -0.28 0.08 0.15 -0.04 2.71 2.62 2kj6A20 ASP 63 HB3 0.25 0.02 -0.01 -0.04 2.70 2.93 2kj6A20 ASP 64 H -0.27 0.50 0.19 -0.55 8.40 8.28 2kj6A20 ASP 64 HA -0.10 0.20 0.46 -0.75 4.63 4.43 2kj6A20 ASP 64 HB2 -0.17 -0.03 0.16 -0.04 2.71 2.63 2kj6A20 ASP 64 HB3 -0.12 0.03 0.20 -0.04 2.70 2.77 2kj6A20 SER 65 H -0.11 -0.11 -0.64 -0.55 8.46 7.06 2kj6A20 SER 65 HA -0.09 0.28 0.93 -0.75 4.49 4.86 2kj6A20 SER 65 HB2 -0.17 0.00 -0.07 -0.04 3.95 3.67 2kj6A20 SER 65 HB3 -0.11 -0.12 0.06 -0.04 3.93 3.72 2kj6A20 GLY 66 H -0.03 -0.10 -0.03 -0.55 8.43 7.71 2kj6A20 GLY 66 HA2 -0.01 0.26 0.77 -0.51 4.01 4.52 2kj6A20 GLY 66 HA3 0.01 -0.06 0.34 -0.51 4.01 3.78 2kj6A20 SER 67 H 0.06 -0.04 0.01 -0.55 8.46 7.95 2kj6A20 SER 67 HA 0.05 0.23 0.67 -0.75 4.49 4.69 2kj6A20 SER 67 HB2 0.07 -0.13 0.11 -0.04 3.95 3.95 2kj6A20 SER 67 HB3 0.09 0.04 0.07 -0.04 3.93 4.09 2kj6A20 LYS 68 H 0.10 0.19 0.11 -0.55 8.42 8.28 2kj6A20 LYS 68 HA 0.16 0.24 1.13 -0.75 4.32 5.10 2kj6A20 LYS 68 HB2 0.08 -0.00 0.19 -0.04 1.87 2.10 2kj6A20 LYS 68 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 2kj6A20 LYS 68 HG2 0.34 0.08 -0.17 -0.04 1.46 1.68 2kj6A20 LYS 68 HG3 0.22 -0.16 -0.35 -0.04 1.46 1.13 2kj6A20 LYS 68 HD2 0.18 0.03 -0.04 -0.04 1.69 1.82 2kj6A20 LYS 68 HD3 0.09 -0.01 0.00 -0.04 1.68 1.73 2kj6A20 LYS 68 HE2 0.21 0.03 -0.06 -0.04 2.99 3.13 2kj6A20 LYS 68 HE3 0.11 0.02 -0.03 -0.04 2.99 3.05 2kj6A20 VAL 69 H 0.17 0.32 0.12 -0.55 8.24 8.30 2kj6A20 VAL 69 HA 0.08 0.20 0.96 -0.75 4.13 4.62 2kj6A20 VAL 69 HB 0.18 0.02 0.00 -0.04 2.12 2.28 2kj6A20 VAL 69 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 2kj6A20 VAL 69 HG23 0.35 -0.02 0.04 -0.04 0.95 1.27 2kj6A20 ALA 70 H 0.02 0.27 0.03 -0.55 8.40 8.18 2kj6A20 ALA 70 HA -0.05 0.12 0.99 -0.75 4.34 4.65 2kj6A20 ALA 70 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 2kj6A20 VAL 71 H -0.13 0.18 0.09 -0.55 8.24 7.82 2kj6A20 VAL 71 HA -0.08 0.20 0.56 -0.75 4.13 4.06 2kj6A20 VAL 71 HB -0.34 -0.19 0.19 -0.04 2.12 1.73 2kj6A20 VAL 71 HG13 -0.31 -0.04 -0.06 -0.04 0.97 0.53 2kj6A20 VAL 71 HG23 -0.29 0.06 0.01 -0.04 0.95 0.69 2kj6A20 LEU 72 H -0.17 0.08 0.10 -0.55 8.37 7.84 2kj6A20 LEU 72 HA -0.10 -0.02 0.32 -0.75 4.35 3.80 2kj6A20 LEU 72 HB2 -0.07 -0.00 -0.35 -0.04 1.64 1.17 2kj6A20 LEU 72 HB3 -0.06 0.29 -0.01 -0.04 1.64 1.81 2kj6A20 LEU 72 HG -0.06 -0.02 0.16 -0.04 1.64 1.68 2kj6A20 LEU 72 HD13 -0.07 -0.01 0.07 -0.04 0.93 0.88 2kj6A20 LEU 72 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.82 2kj6A20 SER 73 H -0.15 0.04 -0.71 -0.55 8.46 7.09 2kj6A20 SER 73 HA -0.07 0.27 0.87 -0.75 4.49 4.80 2kj6A20 SER 73 HB2 -0.06 0.13 -0.01 -0.04 3.95 3.97 2kj6A20 SER 73 HB3 -0.10 -0.02 -0.05 -0.04 3.93 3.72 2kj6A20 ASP 74 H -0.18 -0.08 -0.04 -0.55 8.40 7.55 2kj6A20 ASP 74 HA -0.10 0.25 0.55 -0.75 4.63 4.58 2kj6A20 ASP 74 HB2 -0.17 0.08 0.03 -0.04 2.71 2.61 2kj6A20 ASP 74 HB3 -0.47 0.08 0.01 -0.04 2.70 2.27 2kj6A20 ASP 75 H -0.10 0.06 -0.33 -0.55 8.40 7.48 2kj6A20 ASP 75 HA -0.07 -0.02 0.35 -0.75 4.63 4.13 2kj6A20 ASP 75 HB2 -0.07 -0.02 0.04 -0.04 2.71 2.63 2kj6A20 ASP 75 HB3 -0.08 -0.02 0.07 -0.04 2.70 2.63 2kj6A20 SER 76 H -0.06 0.14 -0.49 -0.55 8.46 7.50 2kj6A20 SER 76 HA -0.05 0.09 0.72 -0.75 4.49 4.50 2kj6A20 SER 76 HB2 -0.05 0.06 0.10 -0.04 3.95 4.01 2kj6A20 SER 76 HB3 -0.06 -0.00 -0.01 -0.04 3.93 3.82 2kj6A20 ARG 77 H -0.05 0.25 -0.55 -0.55 8.46 7.57 2kj6A20 ARG 77 HA -0.05 0.24 0.87 -0.75 4.34 4.65 2kj6A20 ARG 77 HB2 -0.00 -0.07 0.00 -0.04 1.90 1.79 2kj6A20 ARG 77 HB3 -0.02 0.05 0.06 -0.04 1.80 1.84 2kj6A20 ARG 77 HG2 -0.04 -0.03 -0.14 -0.04 1.67 1.41 2kj6A20 ARG 77 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.61 2kj6A20 ARG 77 HD2 -0.06 0.16 -0.20 -0.04 3.22 3.08 2kj6A20 ARG 77 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.04 2kj6A20 PRO 78 HA 0.01 0.03 0.53 -0.51 4.44 4.50 2kj6A20 PRO 78 HB2 0.08 -0.05 0.16 -0.04 2.28 2.43 2kj6A20 PRO 78 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 2kj6A20 PRO 78 HG2 -0.10 0.08 0.10 -0.04 2.03 2.06 2kj6A20 PRO 78 HG3 -0.04 0.08 0.08 -0.04 2.03 2.10 2kj6A20 PRO 78 HD2 -0.12 0.11 0.20 -0.04 3.68 3.83 2kj6A20 PRO 78 HD3 -0.08 0.20 0.19 -0.04 3.65 3.92 2kj6A20 LEU 79 H 0.02 0.16 0.16 -0.55 8.37 8.17 2kj6A20 LEU 79 HA 0.07 0.02 0.25 -0.75 4.35 3.93 2kj6A20 LEU 79 HB2 0.00 -0.01 0.02 -0.04 1.64 1.61 2kj6A20 LEU 79 HB3 0.03 0.23 -0.05 -0.04 1.64 1.81 2kj6A20 LEU 79 HG 0.05 0.01 0.01 -0.04 1.64 1.67 2kj6A20 LEU 79 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.85 2kj6A20 LEU 79 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2kj6A20 GLY 80 H 0.07 0.03 -0.29 -0.55 8.43 7.69 2kj6A20 GLY 80 HA2 0.04 0.08 0.46 -0.51 4.01 4.09 2kj6A20 GLY 80 HA3 0.06 0.01 0.22 -0.51 4.01 3.79 2kj6A20 PHE 81 H 0.21 0.46 -0.40 -0.55 8.34 8.06 2kj6A20 PHE 81 HA 0.01 0.11 0.60 -0.75 4.62 4.59 2kj6A20 PHE 81 HB2 0.02 -0.08 0.09 -0.04 3.15 3.14 2kj6A20 PHE 81 HB3 0.05 0.08 0.11 -0.04 3.06 3.25 2kj6A20 PHE 81 HD2 0.04 -0.02 -0.07 -0.04 7.28 7.19 2kj6A20 PHE 81 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.32 2kj6A20 PHE 81 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2kj6A20 PHE 82 H 0.28 0.13 -0.10 -0.55 8.34 8.09 2kj6A20 PHE 82 HA -0.12 0.10 0.56 -0.75 4.62 4.40 2kj6A20 PHE 82 HB2 0.05 -0.06 0.02 -0.04 3.15 3.11 2kj6A20 PHE 82 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 2kj6A20 PHE 82 HD2 -0.05 0.01 -0.21 -0.04 7.28 6.99 2kj6A20 PHE 82 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 2kj6A20 PHE 82 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 2kj6A20 SER 83 H 0.10 0.44 -0.01 -0.55 8.46 8.44 2kj6A20 SER 83 HA -0.03 0.01 0.38 -0.75 4.49 4.09 2kj6A20 SER 83 HB2 -0.12 0.07 -0.19 -0.04 3.95 3.67 2kj6A20 SER 83 HB3 -0.25 0.20 0.16 -0.04 3.93 4.00 2kj6A20 PRO 84 HA -0.08 0.11 0.56 -0.51 4.44 4.52 2kj6A20 PRO 84 HB2 0.10 0.09 0.07 -0.04 2.28 2.50 2kj6A20 PRO 84 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 2kj6A20 PRO 84 HG2 0.08 0.07 -0.08 -0.04 2.03 2.06 2kj6A20 PRO 84 HG3 0.04 -0.04 0.02 -0.04 2.03 2.01 2kj6A20 PRO 84 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 2kj6A20 PRO 84 HD3 0.08 0.25 0.19 -0.04 3.65 4.13 2kj6A20 PHE 85 H 0.66 0.05 0.11 -0.55 8.34 8.60 2kj6A20 PHE 85 HA 0.15 0.27 0.77 -0.75 4.62 5.06 2kj6A20 PHE 85 HB2 0.00 -0.01 0.02 -0.04 3.15 3.12 2kj6A20 PHE 85 HB3 0.04 -0.08 0.18 -0.04 3.06 3.16 2kj6A20 PHE 85 HD2 0.24 -0.01 0.02 -0.04 7.28 7.49 2kj6A20 PHE 85 HE2 0.10 0.01 -0.01 -0.04 7.38 7.44 2kj6A20 PHE 85 HZ 0.03 0.02 -0.01 -0.04 7.32 7.33 2kj6A20 ASP 86 H 0.29 0.19 0.19 -0.55 8.40 8.53 2kj6A20 ASP 86 HA 0.28 0.17 0.82 -0.75 4.63 5.14 2kj6A20 ASP 86 HB2 0.20 -0.35 0.29 -0.04 2.71 2.81 2kj6A20 ASP 86 HB3 0.14 0.20 0.21 -0.04 2.70 3.22 2kj6A20 GLY 87 H 0.11 -0.01 -0.10 -0.55 8.43 7.89 2kj6A20 GLY 87 HA2 0.06 0.24 0.72 -0.51 4.01 4.52 2kj6A20 GLY 87 HA3 -0.12 -0.02 0.40 -0.51 4.01 3.76 2kj6A20 PHE 88 H 0.33 0.60 -0.20 -0.55 8.34 8.52 2kj6A20 PHE 88 HA 0.13 0.26 0.96 -0.75 4.62 5.21 2kj6A20 PHE 88 HB2 0.18 0.04 -0.07 -0.04 3.15 3.25 2kj6A20 PHE 88 HB3 0.14 0.00 -0.08 -0.04 3.06 3.09 2kj6A20 PHE 88 HD2 0.17 0.24 -0.16 -0.04 7.28 7.49 2kj6A20 PHE 88 HE2 0.29 -0.24 0.04 -0.04 7.38 7.43 2kj6A20 PHE 88 HZ 0.40 0.01 0.01 -0.04 7.32 7.70 2kj6A20 ARG 89 H 0.31 0.72 0.28 -0.55 8.46 9.22 2kj6A20 ARG 89 HA 0.29 0.18 1.07 -0.75 4.34 5.13 2kj6A20 ARG 89 HB2 0.30 -0.11 0.17 -0.04 1.90 2.23 2kj6A20 ARG 89 HB3 0.25 0.08 -0.04 -0.04 1.80 2.05 2kj6A20 ARG 89 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 2kj6A20 ARG 89 HG3 -0.06 -0.07 -0.26 -0.04 1.67 1.24 2kj6A20 ARG 89 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.02 2kj6A20 ARG 89 HD3 0.04 0.04 -0.05 -0.04 3.22 3.21 2kj6A20 LEU 90 H 0.24 0.35 -0.04 -0.55 8.37 8.38 2kj6A20 LEU 90 HA 0.13 0.15 0.69 -0.75 4.35 4.57 2kj6A20 LEU 90 HB2 0.17 -0.04 0.04 -0.04 1.64 1.77 2kj6A20 LEU 90 HB3 0.11 -0.01 0.00 -0.04 1.64 1.70 2kj6A20 LEU 90 HG 0.17 -0.03 -0.18 -0.04 1.64 1.55 2kj6A20 LEU 90 HD13 0.09 0.01 -0.08 -0.04 0.93 0.90 2kj6A20 LEU 90 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 2kj6A20 HIS 91 H 0.15 0.82 0.30 -0.55 8.41 9.14 2kj6A20 HIS 91 HA 0.13 0.21 0.57 -0.75 4.63 4.79 2kj6A20 HIS 91 HB2 0.05 -0.02 -0.06 -0.04 3.26 3.19 2kj6A20 HIS 91 HB3 -0.15 -0.16 0.05 -0.04 3.20 2.90 2kj6A20 HIS 91 HD2 0.14 0.13 -0.44 -0.04 6.97 6.75 2kj6A20 HIS 91 HE1 0.15 -0.02 -0.07 -0.04 7.75 7.76 2kj6A20 ILE 92 H 0.15 0.83 0.36 -0.55 8.25 9.05 2kj6A20 ILE 92 HA -0.05 0.01 0.46 -0.75 4.18 3.85 2kj6A20 ILE 92 HB -0.13 -0.07 0.22 -0.04 1.89 1.87 2kj6A20 ILE 92 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.39 2kj6A20 ILE 92 HG13 0.15 0.23 0.10 -0.04 1.21 1.65 2kj6A20 ILE 92 HG23 -0.12 -0.02 -0.21 -0.04 0.93 0.54 2kj6A20 ILE 92 HD13 0.21 -0.02 -0.07 -0.04 0.88 0.95 2kj6A20 ILE 93 H -0.14 0.73 0.37 -0.55 8.25 8.67 2kj6A20 ILE 93 HA -0.25 0.13 0.80 -0.75 4.18 4.11 2kj6A20 ILE 93 HB -0.12 -0.06 0.28 -0.04 1.89 1.95 2kj6A20 ILE 93 HG12 -0.26 0.18 0.03 -0.04 1.49 1.40 2kj6A20 ILE 93 HG13 -0.16 -0.08 -0.04 -0.04 1.21 0.88 2kj6A20 ILE 93 HG23 -0.10 -0.01 -0.13 -0.04 0.93 0.65 2kj6A20 ILE 93 HD13 -0.52 0.01 -0.17 -0.04 0.88 0.16 2kj6A20 ASP 94 H -0.16 0.23 0.02 -0.55 8.40 7.94 2kj6A20 ASP 94 HA -0.07 0.31 1.01 -0.75 4.63 5.13 2kj6A20 ASP 94 HB2 -0.06 0.03 -0.12 -0.04 2.71 2.52 2kj6A20 ASP 94 HB3 -0.11 -0.02 -0.03 -0.04 2.70 2.51 2kj6A20 LEU 95 H -0.05 0.44 0.09 -0.55 8.37 8.30 2kj6A20 LEU 95 HA -0.03 0.06 0.47 -0.75 4.35 4.08 2kj6A20 LEU 95 HB2 -0.03 -0.03 0.23 -0.04 1.64 1.78 2kj6A20 LEU 95 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.62 2kj6A20 LEU 95 HG -0.04 0.07 -0.02 -0.04 1.64 1.60 2kj6A20 LEU 95 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2kj6A20 LEU 95 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.74 2kj6A20 ASP 96 H -0.02 0.19 0.09 -0.55 8.40 8.11 2kj6A20 ASP 96 HA -0.01 0.24 0.89 -0.75 4.63 4.99 2kj6A20 ASP 96 HB2 -0.01 0.00 0.01 -0.04 2.71 2.67 2kj6A20 ASP 96 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.61 2kj6A20 PRO 97 HA -0.00 0.13 0.34 -0.51 4.44 4.40 2kj6A20 PRO 97 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2kj6A20 PRO 97 HB3 -0.00 0.03 0.02 -0.04 2.02 2.02 2kj6A20 PRO 97 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 2kj6A20 PRO 97 HG3 -0.01 0.04 -0.07 -0.04 2.03 1.95 2kj6A20 PRO 97 HD2 -0.00 0.10 0.12 -0.04 3.68 3.85 2kj6A20 PRO 97 HD3 -0.01 0.28 0.09 -0.04 3.65 3.97