============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 3 0.900 -2.279 -21.735 -21.753 -99.200 -91.000 HIS 4 0.900 -7.371 -29.678 -25.330 -99.200 -91.000 HIS 5 0.900 -1.092 -27.044 -25.305 -99.200 -91.000 HIS 6 0.900 -1.711 -33.876 -21.469 -99.200 -91.000 HIS 7 0.900 1.820 -33.169 -22.548 -99.200 -91.000 HIS 8 0.900 4.220 -26.239 -16.317 -99.200 -91.000 HIS 10 0.900 -1.517 -22.164 -13.267 -99.200 -91.000 PHE 15 1.000 -1.403 -10.853 -10.470 -99.200 -91.000 HIS 24 0.900 -9.125 13.870 6.607 -99.200 -91.000 PHE 30 1.000 -13.911 -4.217 3.269 -99.200 -91.000 PHE 63 1.000 0.015 1.506 10.431 -99.200 -91.000 TYR 81 0.840 12.846 -3.937 0.728 -99.200 -91.000 TYR 82 0.840 9.565 -1.817 2.724 -99.200 -91.000 HIS 91 0.900 -4.481 4.891 7.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjrA2 MET 1 HA 0.02 -0.00 0.19 -0.75 4.52 3.98 2kjrA2 MET 1 HB2 0.05 0.03 0.04 -0.04 2.15 2.23 2kjrA2 MET 1 HB3 0.06 -0.23 0.06 -0.04 2.03 1.88 2kjrA2 MET 1 HG2 0.02 0.03 0.00 -0.04 2.63 2.65 2kjrA2 MET 1 HG3 0.03 -0.00 -0.03 -0.04 2.56 2.52 2kjrA2 MET 1 HE3 0.08 -0.03 -0.05 -0.04 2.10 2.05 2kjrA2 GLY 2 H 0.06 0.03 -0.08 -0.55 8.43 7.89 2kjrA2 GLY 2 HA2 -0.05 0.18 0.53 -0.51 4.01 4.16 2kjrA2 GLY 2 HA3 -0.03 -0.06 0.35 -0.51 4.01 3.75 2kjrA2 HIS 3 H 0.07 0.14 0.12 -0.55 8.41 8.19 2kjrA2 HIS 3 HA 0.14 0.15 0.44 -0.75 4.63 4.60 2kjrA2 HIS 3 HB2 0.08 -0.03 0.11 -0.04 3.26 3.39 2kjrA2 HIS 3 HB3 0.22 -0.01 0.05 -0.04 3.20 3.41 2kjrA2 HIS 3 HD2 0.05 -0.04 0.06 -0.04 6.97 7.00 2kjrA2 HIS 3 HE1 0.02 0.00 0.04 -0.04 7.75 7.77 2kjrA2 HIS 4 H 0.13 0.02 -0.16 -0.55 8.41 7.85 2kjrA2 HIS 4 HA -0.02 0.01 0.22 -0.75 4.63 4.08 2kjrA2 HIS 4 HB2 -0.08 0.03 -0.25 -0.04 3.26 2.92 2kjrA2 HIS 4 HB3 -0.25 0.22 -0.03 -0.04 3.20 3.09 2kjrA2 HIS 4 HD2 -0.03 0.03 0.01 -0.04 6.97 6.94 2kjrA2 HIS 4 HE1 -0.02 -0.02 0.03 -0.04 7.75 7.70 2kjrA2 HIS 5 H 0.12 -0.13 -1.23 -0.55 8.41 6.62 2kjrA2 HIS 5 HA 0.11 0.11 0.66 -0.75 4.63 4.76 2kjrA2 HIS 5 HB2 0.08 -0.06 -0.03 -0.04 3.26 3.20 2kjrA2 HIS 5 HB3 0.08 -0.11 -0.07 -0.04 3.20 3.06 2kjrA2 HIS 5 HD2 0.19 -0.06 0.02 -0.04 6.97 7.07 2kjrA2 HIS 5 HE1 0.09 -0.02 0.04 -0.04 7.75 7.82 2kjrA2 HIS 6 H 0.12 0.22 0.14 -0.55 8.41 8.34 2kjrA2 HIS 6 HA -0.06 0.12 0.45 -0.75 4.63 4.38 2kjrA2 HIS 6 HB2 -0.13 0.03 0.05 -0.04 3.26 3.18 2kjrA2 HIS 6 HB3 -0.17 0.04 0.04 -0.04 3.20 3.07 2kjrA2 HIS 6 HD2 -0.21 0.02 -0.15 -0.04 6.97 6.59 2kjrA2 HIS 6 HE1 -0.25 0.02 0.03 -0.04 7.75 7.51 2kjrA2 HIS 7 H -0.76 -0.03 -0.17 -0.55 8.41 6.90 2kjrA2 HIS 7 HA -0.23 0.07 0.37 -0.75 4.63 4.09 2kjrA2 HIS 7 HB2 -0.13 -0.11 0.12 -0.04 3.26 3.11 2kjrA2 HIS 7 HB3 -0.09 0.06 0.04 -0.04 3.20 3.17 2kjrA2 HIS 7 HD2 -0.06 -0.00 0.05 -0.04 6.97 6.92 2kjrA2 HIS 7 HE1 0.14 0.02 0.00 -0.04 7.75 7.87 2kjrA2 HIS 8 H 0.12 0.11 -0.13 -0.55 8.41 7.96 2kjrA2 HIS 8 HA 0.01 0.05 0.45 -0.75 4.63 4.39 2kjrA2 HIS 8 HB2 0.01 0.20 -0.12 -0.04 3.26 3.31 2kjrA2 HIS 8 HB3 -0.01 -0.05 -0.03 -0.04 3.20 3.07 2kjrA2 HIS 8 HD2 -0.02 -0.02 -0.16 -0.04 6.97 6.73 2kjrA2 HIS 8 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2kjrA2 SER 9 H -0.37 -0.03 0.14 -0.55 8.46 7.66 2kjrA2 SER 9 HA -0.29 0.15 0.50 -0.75 4.49 4.10 2kjrA2 SER 9 HB2 -0.41 -0.01 0.15 -0.04 3.95 3.64 2kjrA2 SER 9 HB3 -0.06 0.09 -0.14 -0.04 3.93 3.79 2kjrA2 HIS 10 H -0.41 -0.15 0.16 -0.55 8.41 7.47 2kjrA2 HIS 10 HA -0.23 0.07 0.62 -0.75 4.63 4.35 2kjrA2 HIS 10 HB2 -0.12 0.00 0.09 -0.04 3.26 3.19 2kjrA2 HIS 10 HB3 -0.15 -0.01 0.14 -0.04 3.20 3.14 2kjrA2 HIS 10 HD2 0.01 -0.07 -0.22 -0.04 6.97 6.64 2kjrA2 HIS 10 HE1 0.01 -0.05 0.01 -0.04 7.75 7.69 2kjrA2 GLY 11 H -0.47 0.11 0.18 -0.55 8.43 7.70 2kjrA2 GLY 11 HA2 -0.17 0.09 0.56 -0.51 4.01 3.98 2kjrA2 GLY 11 HA3 -0.20 0.03 0.28 -0.51 4.01 3.61 2kjrA2 LYS 12 H -0.07 0.10 0.13 -0.55 8.42 8.03 2kjrA2 LYS 12 HA 0.01 0.04 0.45 -0.75 4.32 4.07 2kjrA2 LYS 12 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 2kjrA2 LYS 12 HB3 0.01 0.08 0.01 -0.04 1.79 1.86 2kjrA2 LYS 12 HG2 0.07 0.02 0.02 -0.04 1.46 1.53 2kjrA2 LYS 12 HG3 0.04 -0.01 0.07 -0.04 1.46 1.52 2kjrA2 LYS 12 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2kjrA2 LYS 12 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 2kjrA2 LYS 12 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2kjrA2 LYS 12 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2kjrA2 SER 13 H 0.08 0.11 0.19 -0.55 8.46 8.29 2kjrA2 SER 13 HA 0.12 0.06 0.50 -0.75 4.49 4.42 2kjrA2 SER 13 HB2 0.16 0.06 0.12 -0.04 3.95 4.24 2kjrA2 SER 13 HB3 0.12 0.03 0.14 -0.04 3.93 4.17 2kjrA2 ASP 14 H -0.06 0.12 0.11 -0.55 8.40 8.03 2kjrA2 ASP 14 HA -0.10 0.24 0.73 -0.75 4.63 4.75 2kjrA2 ASP 14 HB2 -0.39 -0.00 0.06 -0.04 2.71 2.34 2kjrA2 ASP 14 HB3 -0.24 -0.14 0.21 -0.04 2.70 2.49 2kjrA2 PHE 15 H 0.14 0.14 -0.03 -0.55 8.34 8.04 2kjrA2 PHE 15 HA 0.02 0.22 0.74 -0.75 4.62 4.84 2kjrA2 PHE 15 HB2 0.02 0.01 -0.01 -0.04 3.15 3.13 2kjrA2 PHE 15 HB3 0.02 0.01 -0.18 -0.04 3.06 2.87 2kjrA2 PHE 15 HD2 0.01 -0.06 -0.21 -0.04 7.28 6.99 2kjrA2 PHE 15 HE2 0.01 0.03 -0.04 -0.04 7.38 7.34 2kjrA2 PHE 15 HZ 0.01 0.05 -0.04 -0.04 7.32 7.29 2kjrA2 ILE 16 H 0.15 0.49 0.26 -0.55 8.25 8.60 2kjrA2 ILE 16 HA 0.08 0.16 0.82 -0.75 4.18 4.49 2kjrA2 ILE 16 HB 0.05 0.03 -0.18 -0.04 1.89 1.75 2kjrA2 ILE 16 HG12 0.05 0.11 0.07 -0.04 1.49 1.67 2kjrA2 ILE 16 HG13 0.06 0.03 -0.09 -0.04 1.21 1.17 2kjrA2 ILE 16 HG23 0.03 0.01 -0.32 -0.04 0.93 0.61 2kjrA2 ILE 16 HD13 0.03 0.01 -0.13 -0.04 0.88 0.75 2kjrA2 LYS 17 H 0.06 0.13 0.11 -0.55 8.42 8.17 2kjrA2 LYS 17 HA 0.06 0.36 0.47 -0.75 4.32 4.45 2kjrA2 LYS 17 HB2 0.06 -0.01 -0.13 -0.04 1.87 1.74 2kjrA2 LYS 17 HB3 0.06 0.02 -0.11 -0.04 1.79 1.72 2kjrA2 LYS 17 HG2 0.05 -0.06 0.16 -0.04 1.46 1.57 2kjrA2 LYS 17 HG3 0.05 -0.06 0.03 -0.04 1.46 1.45 2kjrA2 LYS 17 HD2 0.05 0.03 -0.03 -0.04 1.69 1.69 2kjrA2 LYS 17 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2kjrA2 LYS 17 HE2 0.03 0.04 -0.01 -0.04 2.99 3.02 2kjrA2 LYS 17 HE3 0.04 -0.03 0.01 -0.04 2.99 2.98 2kjrA2 VAL 18 H 0.05 0.41 0.26 -0.55 8.24 8.41 2kjrA2 VAL 18 HA 0.05 0.06 0.79 -0.75 4.13 4.27 2kjrA2 VAL 18 HB 0.04 0.21 0.07 -0.04 2.12 2.39 2kjrA2 VAL 18 HG13 0.05 -0.08 -0.21 -0.04 0.97 0.69 2kjrA2 VAL 18 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 2kjrA2 ASN 19 H 0.03 0.67 0.36 -0.55 8.53 9.05 2kjrA2 ASN 19 HA -0.04 0.12 0.88 -0.75 4.76 4.96 2kjrA2 ASN 19 HB2 0.01 0.01 0.18 -0.04 2.88 3.04 2kjrA2 ASN 19 HB3 -0.09 0.09 0.08 -0.04 2.79 2.83 2kjrA2 ASN 19 HD21 0.05 0.04 -0.01 -0.04 7.03 7.08 2kjrA2 ASN 19 HD22 0.12 -0.01 -0.00 -0.04 7.74 7.80 2kjrA2 VAL 20 H -0.11 0.47 0.30 -0.55 8.24 8.35 2kjrA2 VAL 20 HA -0.00 0.18 1.06 -0.75 4.13 4.60 2kjrA2 VAL 20 HB -0.04 -0.05 0.12 -0.04 2.12 2.10 2kjrA2 VAL 20 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2kjrA2 VAL 20 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 2kjrA2 SER 21 H 0.01 0.64 0.41 -0.55 8.46 8.98 2kjrA2 SER 21 HA -0.05 0.19 0.95 -0.75 4.49 4.82 2kjrA2 SER 21 HB2 0.06 -0.02 0.04 -0.04 3.95 3.99 2kjrA2 SER 21 HB3 -0.01 -0.00 -0.12 -0.04 3.93 3.76 2kjrA2 ASN 22 H -0.02 0.26 0.16 -0.55 8.53 8.38 2kjrA2 ASN 22 HA -0.18 0.14 0.87 -0.75 4.76 4.84 2kjrA2 ASN 22 HB2 -0.06 0.09 0.00 -0.04 2.88 2.88 2kjrA2 ASN 22 HB3 -0.06 0.01 -0.08 -0.04 2.79 2.62 2kjrA2 ASN 22 HD21 -0.02 0.18 0.08 -0.04 7.03 7.23 2kjrA2 ASN 22 HD22 -0.03 -0.16 0.32 -0.04 7.74 7.83 2kjrA2 SER 23 H -0.18 0.39 0.27 -0.55 8.46 8.39 2kjrA2 SER 23 HA -0.10 0.03 0.57 -0.75 4.49 4.25 2kjrA2 SER 23 HB2 -0.45 -0.00 0.16 -0.04 3.95 3.62 2kjrA2 SER 23 HB3 -0.12 0.04 0.17 -0.04 3.93 3.97 2kjrA2 HIS 24 H -0.27 0.11 0.19 -0.55 8.41 7.89 2kjrA2 HIS 24 HA 0.00 -0.00 0.36 -0.75 4.63 4.24 2kjrA2 HIS 24 HB2 -0.01 0.12 -0.07 -0.04 3.26 3.27 2kjrA2 HIS 24 HB3 -0.00 0.03 0.20 -0.04 3.20 3.38 2kjrA2 HIS 24 HD2 0.00 -0.01 0.10 -0.04 6.97 7.03 2kjrA2 HIS 24 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 2kjrA2 ASN 25 H 0.03 -0.22 -0.16 -0.55 8.53 7.64 2kjrA2 ASN 25 HA 0.03 0.20 0.67 -0.75 4.76 4.90 2kjrA2 ASN 25 HB2 -0.01 0.04 -0.18 -0.04 2.88 2.70 2kjrA2 ASN 25 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 2kjrA2 ASN 25 HD21 0.03 -0.10 0.37 -0.04 7.03 7.30 2kjrA2 ASN 25 HD22 0.03 -0.07 0.13 -0.04 7.74 7.78 2kjrA2 ASP 26 H 0.01 -0.04 0.12 -0.55 8.40 7.94 2kjrA2 ASP 26 HA 0.01 -0.02 0.34 -0.75 4.63 4.21 2kjrA2 ASP 26 HB2 0.03 -0.08 -0.16 -0.04 2.71 2.45 2kjrA2 ASP 26 HB3 0.02 0.25 0.05 -0.04 2.70 2.98 2kjrA2 ALA 27 H 0.00 -0.06 -1.25 -0.55 8.40 6.54 2kjrA2 ALA 27 HA 0.01 0.09 0.65 -0.75 4.34 4.33 2kjrA2 ALA 27 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 2kjrA2 VAL 28 H -0.01 0.26 0.19 -0.55 8.24 8.13 2kjrA2 VAL 28 HA -0.11 0.20 0.98 -0.75 4.13 4.44 2kjrA2 VAL 28 HB -0.10 -0.01 0.10 -0.04 2.12 2.06 2kjrA2 VAL 28 HG13 -0.52 0.04 -0.09 -0.04 0.97 0.36 2kjrA2 VAL 28 HG23 -0.06 -0.03 -0.16 -0.04 0.95 0.66 2kjrA2 ALA 29 H -0.16 0.42 0.27 -0.55 8.40 8.38 2kjrA2 ALA 29 HA -0.04 0.15 0.84 -0.75 4.34 4.54 2kjrA2 ALA 29 HB3 -0.03 0.00 0.04 -0.04 1.41 1.38 2kjrA2 PHE 30 H 0.16 0.20 0.15 -0.55 8.34 8.30 2kjrA2 PHE 30 HA 0.02 0.08 0.87 -0.75 4.62 4.84 2kjrA2 PHE 30 HB2 0.01 0.02 0.11 -0.04 3.15 3.25 2kjrA2 PHE 30 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.01 2kjrA2 PHE 30 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.24 2kjrA2 PHE 30 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 2kjrA2 PHE 30 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.24 2kjrA2 GLU 31 H 0.14 0.09 0.00 -0.55 8.60 8.28 2kjrA2 GLU 31 HA 0.07 -0.06 0.17 -0.75 4.29 3.72 2kjrA2 GLU 31 HB2 0.09 0.10 -0.09 -0.04 2.09 2.15 2kjrA2 GLU 31 HB3 0.07 -0.04 0.05 -0.04 1.99 2.02 2kjrA2 GLU 31 HG2 0.14 -0.05 -0.08 -0.04 2.34 2.31 2kjrA2 GLU 31 HG3 0.07 0.03 -0.05 -0.04 2.34 2.35 2kjrA2 VAL 32 H 0.04 0.70 0.16 -0.55 8.24 8.60 2kjrA2 VAL 32 HA 0.04 0.16 0.79 -0.75 4.13 4.37 2kjrA2 VAL 32 HB 0.03 0.03 -0.03 -0.04 2.12 2.10 2kjrA2 VAL 32 HG13 0.01 0.05 -0.21 -0.04 0.97 0.78 2kjrA2 VAL 32 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 2kjrA2 LYS 33 H 0.03 0.19 0.14 -0.55 8.42 8.23 2kjrA2 LYS 33 HA 0.09 0.22 0.42 -0.75 4.32 4.30 2kjrA2 LYS 33 HB2 0.05 -0.06 -0.11 -0.04 1.87 1.70 2kjrA2 LYS 33 HB3 0.02 0.04 -0.01 -0.04 1.79 1.80 2kjrA2 LYS 33 HG2 -0.02 -0.01 0.19 -0.04 1.46 1.59 2kjrA2 LYS 33 HG3 -0.10 -0.04 -0.06 -0.04 1.46 1.22 2kjrA2 LYS 33 HD2 -0.05 0.04 0.03 -0.04 1.69 1.67 2kjrA2 LYS 33 HD3 -0.11 0.01 0.02 -0.04 1.68 1.57 2kjrA2 LYS 33 HE2 -0.42 -0.04 -0.06 -0.04 2.99 2.42 2kjrA2 LYS 33 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.77 2kjrA2 LEU 34 H 0.15 0.46 0.32 -0.55 8.37 8.76 2kjrA2 LEU 34 HA 0.22 0.12 0.77 -0.75 4.35 4.71 2kjrA2 LEU 34 HB2 0.08 0.02 -0.02 -0.04 1.64 1.68 2kjrA2 LEU 34 HB3 0.09 -0.00 -0.01 -0.04 1.64 1.67 2kjrA2 LEU 34 HG 0.07 -0.00 -0.82 -0.04 1.64 0.84 2kjrA2 LEU 34 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2kjrA2 LEU 34 HD23 0.07 0.04 0.03 -0.04 0.89 0.99 2kjrA2 ALA 35 H 0.21 0.16 0.14 -0.55 8.40 8.36 2kjrA2 ALA 35 HA -0.36 0.28 0.66 -0.75 4.34 4.16 2kjrA2 ALA 35 HB3 -0.24 -0.01 0.09 -0.04 1.41 1.21 2kjrA2 LYS 36 H -0.15 0.56 0.36 -0.55 8.42 8.63 2kjrA2 LYS 36 HA -0.00 0.09 0.47 -0.75 4.32 4.12 2kjrA2 LYS 36 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.85 2kjrA2 LYS 36 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 2kjrA2 LYS 36 HG2 -0.11 0.22 0.18 -0.04 1.46 1.71 2kjrA2 LYS 36 HG3 -0.07 -0.01 -0.08 -0.04 1.46 1.26 2kjrA2 LYS 36 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.61 2kjrA2 LYS 36 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 2kjrA2 LYS 36 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.86 2kjrA2 LYS 36 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 2kjrA2 ASP 37 H -0.11 0.09 -0.28 -0.55 8.40 7.55 2kjrA2 ASP 37 HA -0.03 0.11 0.54 -0.75 4.63 4.50 2kjrA2 ASP 37 HB2 -0.04 0.04 0.11 -0.04 2.71 2.78 2kjrA2 ASP 37 HB3 -0.08 0.03 0.07 -0.04 2.70 2.68 2kjrA2 LEU 38 H -0.02 0.20 -0.61 -0.55 8.37 7.40 2kjrA2 LEU 38 HA 0.00 0.07 0.53 -0.75 4.35 4.20 2kjrA2 LEU 38 HB2 0.02 0.07 0.05 -0.04 1.64 1.74 2kjrA2 LEU 38 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 2kjrA2 LEU 38 HG -0.00 -0.08 0.02 -0.04 1.64 1.54 2kjrA2 LEU 38 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 2kjrA2 LEU 38 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2kjrA2 THR 39 H 0.01 0.08 0.18 -0.55 8.28 8.00 2kjrA2 THR 39 HA 0.02 0.22 0.63 -0.75 4.39 4.50 2kjrA2 THR 39 HB 0.00 0.04 0.13 -0.04 4.32 4.45 2kjrA2 THR 39 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 2kjrA2 VAL 40 H 0.02 0.56 0.16 -0.55 8.24 8.43 2kjrA2 VAL 40 HA 0.03 0.05 0.38 -0.75 4.13 3.82 2kjrA2 VAL 40 HB 0.01 0.10 0.20 -0.04 2.12 2.38 2kjrA2 VAL 40 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.79 2kjrA2 VAL 40 HG23 0.06 0.06 -0.09 -0.04 0.95 0.94 2kjrA2 ALA 41 H 0.00 0.30 0.00 -0.55 8.40 8.16 2kjrA2 ALA 41 HA -0.00 0.09 0.38 -0.75 4.34 4.06 2kjrA2 ALA 41 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 2kjrA2 GLN 42 H 0.01 0.06 -0.35 -0.55 8.47 7.64 2kjrA2 GLN 42 HA 0.01 0.08 0.41 -0.75 4.36 4.10 2kjrA2 GLN 42 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 2kjrA2 GLN 42 HB3 0.02 0.04 0.02 -0.04 2.02 2.05 2kjrA2 GLN 42 HG2 0.01 0.06 0.03 -0.04 2.40 2.46 2kjrA2 GLN 42 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 2kjrA2 GLN 42 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 2kjrA2 GLN 42 HE22 0.01 0.05 0.04 -0.04 7.69 7.74 2kjrA2 LEU 43 H 0.02 0.47 -0.22 -0.55 8.37 8.09 2kjrA2 LEU 43 HA 0.02 0.01 0.39 -0.75 4.35 4.01 2kjrA2 LEU 43 HB2 0.03 0.01 0.03 -0.04 1.64 1.66 2kjrA2 LEU 43 HB3 0.02 0.09 0.12 -0.04 1.64 1.84 2kjrA2 LEU 43 HG 0.01 0.00 -0.27 -0.04 1.64 1.35 2kjrA2 LEU 43 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 2kjrA2 LEU 43 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2kjrA2 LYS 44 H 0.01 0.70 -0.16 -0.55 8.42 8.41 2kjrA2 LYS 44 HA -0.00 0.00 0.34 -0.75 4.32 3.91 2kjrA2 LYS 44 HB2 -0.00 0.07 0.08 -0.04 1.87 1.97 2kjrA2 LYS 44 HB3 -0.00 0.06 0.08 -0.04 1.79 1.89 2kjrA2 LYS 44 HG2 -0.01 -0.09 -0.07 -0.04 1.46 1.25 2kjrA2 LYS 44 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 2kjrA2 LYS 44 HD2 -0.01 -0.08 -0.05 -0.04 1.69 1.51 2kjrA2 LYS 44 HD3 -0.01 0.31 0.04 -0.04 1.68 1.98 2kjrA2 LYS 44 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2kjrA2 LYS 44 HE3 -0.01 -0.07 -0.07 -0.04 2.99 2.80 2kjrA2 THR 45 H 0.00 0.47 -0.26 -0.55 8.28 7.94 2kjrA2 THR 45 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 2kjrA2 THR 45 HB 0.01 0.10 0.14 -0.04 4.32 4.53 2kjrA2 THR 45 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.15 2kjrA2 LYS 46 H 0.01 0.43 -0.18 -0.55 8.42 8.13 2kjrA2 LYS 46 HA 0.01 0.03 0.41 -0.75 4.32 4.01 2kjrA2 LYS 46 HB2 0.02 0.11 0.16 -0.04 1.87 2.12 2kjrA2 LYS 46 HB3 0.02 -0.03 0.02 -0.04 1.79 1.75 2kjrA2 LYS 46 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 2kjrA2 LYS 46 HG3 0.02 0.15 0.09 -0.04 1.46 1.68 2kjrA2 LYS 46 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 2kjrA2 LYS 46 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 2kjrA2 LYS 46 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2kjrA2 LYS 46 HE3 0.04 -0.06 -0.02 -0.04 2.99 2.92 2kjrA2 LEU 47 H 0.00 0.59 -0.17 -0.55 8.37 8.25 2kjrA2 LEU 47 HA -0.00 0.00 0.38 -0.75 4.35 3.98 2kjrA2 LEU 47 HB2 -0.01 0.10 0.10 -0.04 1.64 1.80 2kjrA2 LEU 47 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 2kjrA2 LEU 47 HG 0.00 0.14 0.02 -0.04 1.64 1.76 2kjrA2 LEU 47 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.71 2kjrA2 LEU 47 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 2kjrA2 GLU 48 H -0.00 0.67 -0.24 -0.55 8.60 8.49 2kjrA2 GLU 48 HA -0.01 -0.06 0.21 -0.75 4.29 3.67 2kjrA2 GLU 48 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 2kjrA2 GLU 48 HB3 -0.00 0.16 0.12 -0.04 1.99 2.23 2kjrA2 GLU 48 HG2 -0.00 0.09 -0.19 -0.04 2.34 2.19 2kjrA2 GLU 48 HG3 -0.00 -0.07 -0.27 -0.04 2.34 1.95 2kjrA2 ILE 49 H 0.00 0.43 -0.34 -0.55 8.25 7.79 2kjrA2 ILE 49 HA 0.00 0.03 0.42 -0.75 4.18 3.88 2kjrA2 ILE 49 HB 0.00 0.18 0.17 -0.04 1.89 2.21 2kjrA2 ILE 49 HG12 0.00 -0.04 0.03 -0.04 1.49 1.45 2kjrA2 ILE 49 HG13 0.00 0.12 0.08 -0.04 1.21 1.37 2kjrA2 ILE 49 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 2kjrA2 ILE 49 HD13 0.01 -0.03 0.00 -0.04 0.88 0.81 2kjrA2 LEU 50 H -0.00 0.37 -0.17 -0.55 8.37 8.02 2kjrA2 LEU 50 HA 0.00 0.01 0.38 -0.75 4.35 3.98 2kjrA2 LEU 50 HB2 -0.00 -0.04 0.08 -0.04 1.64 1.64 2kjrA2 LEU 50 HB3 -0.01 0.08 0.13 -0.04 1.64 1.81 2kjrA2 LEU 50 HG -0.01 0.04 -0.27 -0.04 1.64 1.36 2kjrA2 LEU 50 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2kjrA2 LEU 50 HD23 -0.02 -0.03 -0.12 -0.04 0.89 0.69 2kjrA2 THR 51 H -0.01 0.53 -0.17 -0.55 8.28 8.09 2kjrA2 THR 51 HA -0.00 0.12 0.65 -0.75 4.39 4.41 2kjrA2 THR 51 HB -0.01 -0.00 0.06 -0.04 4.32 4.33 2kjrA2 THR 51 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.08 2kjrA2 GLY 52 H -0.00 0.39 -0.27 -0.55 8.43 8.00 2kjrA2 GLY 52 HA2 0.00 -0.03 0.38 -0.51 4.01 3.86 2kjrA2 GLY 52 HA3 0.00 -0.00 0.40 -0.51 4.01 3.90 2kjrA2 GLY 53 H -0.00 -0.10 -0.95 -0.55 8.43 6.83 2kjrA2 GLY 53 HA2 0.00 0.13 0.47 -0.51 4.01 4.10 2kjrA2 GLY 53 HA3 0.00 -0.05 0.23 -0.51 4.01 3.68 2kjrA2 CYS 54 H 0.00 0.12 0.10 -0.55 8.50 8.17 2kjrA2 CYS 54 HA -0.00 0.20 0.78 -0.75 4.58 4.81 2kjrA2 CYS 54 HB2 -0.00 0.03 0.14 -0.04 2.97 3.10 2kjrA2 CYS 54 HB3 -0.00 -0.13 -0.01 -0.04 2.97 2.79 2kjrA2 ALA 55 H -0.00 0.24 0.14 -0.55 8.40 8.23 2kjrA2 ALA 55 HA -0.01 0.13 0.37 -0.75 4.34 4.07 2kjrA2 ALA 55 HB3 -0.00 0.02 0.02 -0.04 1.41 1.41 2kjrA2 GLY 56 H -0.00 0.04 -0.15 -0.55 8.43 7.77 2kjrA2 GLY 56 HA2 -0.01 0.15 0.48 -0.51 4.01 4.12 2kjrA2 GLY 56 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.76 2kjrA2 THR 57 H -0.00 0.09 -0.67 -0.55 8.28 7.15 2kjrA2 THR 57 HA -0.00 0.17 0.79 -0.75 4.39 4.59 2kjrA2 THR 57 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 2kjrA2 THR 57 HG23 0.00 -0.03 0.04 -0.04 1.22 1.19 2kjrA2 MET 58 H -0.01 0.34 0.07 -0.55 8.47 8.32 2kjrA2 MET 58 HA -0.02 0.17 0.78 -0.75 4.52 4.70 2kjrA2 MET 58 HB2 -0.03 -0.02 -0.12 -0.04 2.15 1.94 2kjrA2 MET 58 HB3 -0.02 -0.09 -0.01 -0.04 2.03 1.88 2kjrA2 MET 58 HG2 -0.01 -0.01 -0.23 -0.04 2.63 2.33 2kjrA2 MET 58 HG3 -0.01 0.11 0.18 -0.04 2.56 2.80 2kjrA2 MET 58 HE3 -0.01 -0.03 -0.29 -0.04 2.10 1.73 2kjrA2 LYS 59 H -0.03 0.35 0.30 -0.55 8.42 8.49 2kjrA2 LYS 59 HA -0.02 0.20 0.83 -0.75 4.32 4.58 2kjrA2 LYS 59 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 2kjrA2 LYS 59 HB3 -0.01 0.01 0.02 -0.04 1.79 1.76 2kjrA2 LYS 59 HG2 -0.01 0.07 -0.12 -0.04 1.46 1.35 2kjrA2 LYS 59 HG3 -0.01 0.08 -0.16 -0.04 1.46 1.33 2kjrA2 LYS 59 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2kjrA2 LYS 59 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2kjrA2 LYS 59 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 2kjrA2 LYS 59 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2kjrA2 VAL 60 H -0.03 0.21 0.17 -0.55 8.24 8.04 2kjrA2 VAL 60 HA -0.03 0.19 0.93 -0.75 4.13 4.48 2kjrA2 VAL 60 HB -0.04 0.00 0.12 -0.04 2.12 2.16 2kjrA2 VAL 60 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2kjrA2 VAL 60 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 2kjrA2 GLN 61 H 0.03 0.46 0.29 -0.55 8.47 8.71 2kjrA2 GLN 61 HA -0.11 0.03 1.00 -0.75 4.36 4.51 2kjrA2 GLN 61 HB2 0.28 0.08 0.07 -0.04 2.15 2.53 2kjrA2 GLN 61 HB3 -0.16 0.05 0.03 -0.04 2.02 1.90 2kjrA2 GLN 61 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.28 2kjrA2 GLN 61 HG3 0.03 -0.08 -0.59 -0.04 2.39 1.71 2kjrA2 GLN 61 HE21 0.04 -0.00 -0.10 -0.04 6.97 6.86 2kjrA2 GLN 61 HE22 0.10 0.00 -0.08 -0.04 7.69 7.67 2kjrA2 VAL 62 H -0.27 0.60 0.39 -0.55 8.24 8.41 2kjrA2 VAL 62 HA -0.01 0.15 1.00 -0.75 4.13 4.52 2kjrA2 VAL 62 HB -0.14 -0.02 0.13 -0.04 2.12 2.04 2kjrA2 VAL 62 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2kjrA2 VAL 62 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 2kjrA2 PHE 63 H 0.13 0.64 0.43 -0.55 8.34 8.99 2kjrA2 PHE 63 HA 0.01 -0.00 1.00 -0.75 4.62 4.87 2kjrA2 PHE 63 HB2 0.01 0.05 0.03 -0.04 3.15 3.19 2kjrA2 PHE 63 HB3 -0.01 0.05 -0.05 -0.04 3.06 3.01 2kjrA2 PHE 63 HD2 0.02 0.02 -0.20 -0.04 7.28 7.08 2kjrA2 PHE 63 HE2 0.04 -0.00 -0.12 -0.04 7.38 7.26 2kjrA2 PHE 63 HZ 0.01 -0.00 -0.10 -0.04 7.32 7.18 2kjrA2 LYS 64 H 0.17 0.53 0.13 -0.55 8.42 8.69 2kjrA2 LYS 64 HA 0.08 0.10 0.88 -0.75 4.32 4.62 2kjrA2 LYS 64 HB2 0.04 -0.01 -0.15 -0.04 1.87 1.71 2kjrA2 LYS 64 HB3 0.05 0.02 0.17 -0.04 1.79 1.98 2kjrA2 LYS 64 HG2 0.04 -0.03 -0.08 -0.04 1.46 1.35 2kjrA2 LYS 64 HG3 0.04 0.03 0.03 -0.04 1.46 1.53 2kjrA2 LYS 64 HD2 0.03 0.02 -0.06 -0.04 1.69 1.63 2kjrA2 LYS 64 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 2kjrA2 LYS 64 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2kjrA2 LYS 64 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 2kjrA2 GLY 65 H 0.07 0.16 0.05 -0.55 8.43 8.16 2kjrA2 GLY 65 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 2kjrA2 GLY 65 HA3 0.04 0.06 0.57 -0.51 4.01 4.16 2kjrA2 ASP 66 H 0.03 0.17 0.19 -0.55 8.40 8.24 2kjrA2 ASP 66 HA 0.02 0.15 0.63 -0.75 4.63 4.68 2kjrA2 ASP 66 HB2 0.02 0.01 0.09 -0.04 2.71 2.78 2kjrA2 ASP 66 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 2kjrA2 THR 67 H 0.07 0.30 -0.41 -0.55 8.28 7.69 2kjrA2 THR 67 HA 0.06 0.14 0.86 -0.75 4.39 4.70 2kjrA2 THR 67 HB 0.04 0.09 0.09 -0.04 4.32 4.49 2kjrA2 THR 67 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 2kjrA2 CYS 68 H 0.07 0.17 0.08 -0.55 8.50 8.27 2kjrA2 CYS 68 HA -0.07 0.03 0.65 -0.75 4.58 4.43 2kjrA2 CYS 68 HB2 -0.04 0.02 0.08 -0.04 2.97 2.99 2kjrA2 CYS 68 HB3 -0.22 0.02 0.02 -0.04 2.97 2.74 2kjrA2 VAL 69 H -0.22 0.23 0.27 -0.55 8.24 7.98 2kjrA2 VAL 69 HA -0.03 0.08 0.44 -0.75 4.13 3.86 2kjrA2 VAL 69 HB -0.11 0.00 0.00 -0.04 2.12 1.97 2kjrA2 VAL 69 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2kjrA2 VAL 69 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 2kjrA2 SER 70 H -0.28 0.37 0.20 -0.55 8.46 8.20 2kjrA2 SER 70 HA -0.13 0.05 0.26 -0.75 4.49 3.91 2kjrA2 SER 70 HB2 -0.04 -0.04 -0.46 -0.04 3.95 3.37 2kjrA2 SER 70 HB3 -0.16 -0.09 0.05 -0.04 3.93 3.69 2kjrA2 THR 71 H -0.17 0.22 0.16 -0.55 8.28 7.94 2kjrA2 THR 71 HA -0.20 0.07 1.03 -0.75 4.39 4.54 2kjrA2 THR 71 HB -0.11 -0.02 0.10 -0.04 4.32 4.25 2kjrA2 THR 71 HG23 -0.08 0.08 -0.09 -0.04 1.22 1.08 2kjrA2 MET 72 H -0.22 0.27 0.09 -0.55 8.47 8.06 2kjrA2 MET 72 HA -0.58 -0.00 0.42 -0.75 4.52 3.60 2kjrA2 MET 72 HB2 -0.12 0.06 0.14 -0.04 2.15 2.19 2kjrA2 MET 72 HB3 -0.10 0.01 -0.02 -0.04 2.03 1.88 2kjrA2 MET 72 HG2 -0.34 0.01 -0.07 -0.04 2.63 2.19 2kjrA2 MET 72 HG3 -0.24 -0.02 -0.08 -0.04 2.56 2.18 2kjrA2 MET 72 HE3 0.06 0.00 -0.10 -0.04 2.10 2.02 2kjrA2 ASP 73 H -0.19 0.25 0.35 -0.55 8.40 8.27 2kjrA2 ASP 73 HA -0.06 0.16 0.62 -0.75 4.63 4.60 2kjrA2 ASP 73 HB2 -0.04 -0.02 0.13 -0.04 2.71 2.74 2kjrA2 ASP 73 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.68 2kjrA2 ASN 74 H -0.04 0.06 -0.01 -0.55 8.53 7.99 2kjrA2 ASN 74 HA -0.04 0.16 0.77 -0.75 4.76 4.90 2kjrA2 ASN 74 HB2 -0.08 0.02 0.19 -0.04 2.88 2.97 2kjrA2 ASN 74 HB3 -0.10 -0.08 0.05 -0.04 2.79 2.61 2kjrA2 ASN 74 HD21 -0.20 0.00 0.02 -0.04 7.03 6.81 2kjrA2 ASN 74 HD22 -0.04 0.06 -0.00 -0.04 7.74 7.72 2kjrA2 ASN 75 H -0.03 0.33 0.15 -0.55 8.53 8.43 2kjrA2 ASN 75 HA -0.01 0.10 0.41 -0.75 4.76 4.50 2kjrA2 ASN 75 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 2kjrA2 ASN 75 HB3 -0.02 0.12 0.07 -0.04 2.79 2.92 2kjrA2 ASN 75 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.00 2kjrA2 ASN 75 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2kjrA2 ASP 76 H -0.04 0.04 -0.31 -0.55 8.40 7.54 2kjrA2 ASP 76 HA -0.02 0.12 0.63 -0.75 4.63 4.60 2kjrA2 ASP 76 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.62 2kjrA2 ASP 76 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 2kjrA2 ALA 77 H -0.06 0.19 -0.52 -0.55 8.40 7.46 2kjrA2 ALA 77 HA -0.14 0.09 0.51 -0.75 4.34 4.05 2kjrA2 ALA 77 HB3 -0.30 0.06 0.08 -0.04 1.41 1.21 2kjrA2 GLN 78 H 0.04 0.10 0.15 -0.55 8.47 8.21 2kjrA2 GLN 78 HA 0.03 0.14 0.56 -0.75 4.36 4.34 2kjrA2 GLN 78 HB2 0.07 -0.03 0.06 -0.04 2.15 2.21 2kjrA2 GLN 78 HB3 0.03 0.07 0.08 -0.04 2.02 2.15 2kjrA2 GLN 78 HG2 0.01 0.07 -0.09 -0.04 2.40 2.36 2kjrA2 GLN 78 HG3 0.03 -0.01 -0.00 -0.04 2.39 2.37 2kjrA2 GLN 78 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2kjrA2 GLN 78 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 2kjrA2 LEU 79 H 0.04 0.80 0.23 -0.55 8.37 8.89 2kjrA2 LEU 79 HA 0.10 0.03 0.37 -0.75 4.35 4.10 2kjrA2 LEU 79 HB2 0.04 0.05 -0.01 -0.04 1.64 1.68 2kjrA2 LEU 79 HB3 0.03 0.04 0.17 -0.04 1.64 1.84 2kjrA2 LEU 79 HG 0.05 -0.11 -0.22 -0.04 1.64 1.32 2kjrA2 LEU 79 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.93 2kjrA2 LEU 79 HD23 0.04 0.05 -0.13 -0.04 0.89 0.80 2kjrA2 GLY 80 H 0.03 0.53 0.02 -0.55 8.43 8.46 2kjrA2 GLY 80 HA2 0.02 -0.12 0.37 -0.51 4.01 3.77 2kjrA2 GLY 80 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 2kjrA2 TYR 81 H 0.10 0.23 -1.07 -0.55 8.29 7.00 2kjrA2 TYR 81 HA -0.20 0.05 0.31 -0.75 4.56 3.97 2kjrA2 TYR 81 HB2 -0.17 -0.20 0.11 -0.04 3.06 2.77 2kjrA2 TYR 81 HB3 -0.37 0.05 0.03 -0.04 2.98 2.65 2kjrA2 TYR 81 HD2 -1.41 -0.02 -0.19 -0.04 7.15 5.49 2kjrA2 TYR 81 HE2 -0.25 0.01 -0.02 -0.04 6.85 6.54 2kjrA2 TYR 82 H 0.18 0.14 -0.19 -0.55 8.29 7.86 2kjrA2 TYR 82 HA 0.05 0.21 0.72 -0.75 4.56 4.78 2kjrA2 TYR 82 HB2 0.06 -0.03 -0.04 -0.04 3.06 3.01 2kjrA2 TYR 82 HB3 0.04 -0.00 -0.08 -0.04 2.98 2.90 2kjrA2 TYR 82 HD2 0.10 0.07 -0.08 -0.04 7.15 7.20 2kjrA2 TYR 82 HE2 0.00 0.01 -0.04 -0.04 6.85 6.79 2kjrA2 ALA 83 H 0.14 0.21 -0.04 -0.55 8.40 8.16 2kjrA2 ALA 83 HA 0.07 0.15 0.56 -0.75 4.34 4.36 2kjrA2 ALA 83 HB3 0.06 0.01 0.08 -0.04 1.41 1.52 2kjrA2 ASN 84 H 0.03 0.05 0.04 -0.55 8.53 8.10 2kjrA2 ASN 84 HA 0.00 -0.08 0.27 -0.75 4.76 4.19 2kjrA2 ASN 84 HB2 -0.03 0.04 -0.10 -0.04 2.88 2.76 2kjrA2 ASN 84 HB3 -0.03 0.29 0.05 -0.04 2.79 3.06 2kjrA2 ASN 84 HD21 -0.06 0.10 -0.02 -0.04 7.03 7.01 2kjrA2 ASN 84 HD22 -0.04 -0.05 0.01 -0.04 7.74 7.62 2kjrA2 SER 85 H 0.03 0.03 -0.33 -0.55 8.46 7.64 2kjrA2 SER 85 HA 0.02 0.05 0.56 -0.75 4.49 4.36 2kjrA2 SER 85 HB2 0.01 0.20 -0.34 -0.04 3.95 3.77 2kjrA2 SER 85 HB3 0.02 -0.06 -0.12 -0.04 3.93 3.73 2kjrA2 ASP 86 H 0.03 0.14 0.11 -0.55 8.40 8.13 2kjrA2 ASP 86 HA 0.04 0.15 0.61 -0.75 4.63 4.68 2kjrA2 ASP 86 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 2kjrA2 ASP 86 HB3 0.04 0.05 0.17 -0.04 2.70 2.93 2kjrA2 GLY 87 H 0.04 0.45 0.37 -0.55 8.43 8.75 2kjrA2 GLY 87 HA2 0.05 -0.04 0.37 -0.51 4.01 3.88 2kjrA2 GLY 87 HA3 0.04 0.17 0.77 -0.51 4.01 4.47 2kjrA2 LEU 88 H 0.04 0.12 -0.07 -0.55 8.37 7.92 2kjrA2 LEU 88 HA 0.05 0.12 0.59 -0.75 4.35 4.36 2kjrA2 LEU 88 HB2 0.05 -0.06 0.06 -0.04 1.64 1.64 2kjrA2 LEU 88 HB3 0.05 0.02 0.06 -0.04 1.64 1.73 2kjrA2 LEU 88 HG 0.04 0.08 -0.17 -0.04 1.64 1.55 2kjrA2 LEU 88 HD13 0.04 0.00 -0.03 -0.04 0.93 0.91 2kjrA2 LEU 88 HD23 0.04 0.01 -0.09 -0.04 0.89 0.82 2kjrA2 ARG 89 H 0.08 0.49 0.38 -0.55 8.46 8.85 2kjrA2 ARG 89 HA 0.05 0.21 1.05 -0.75 4.34 4.89 2kjrA2 ARG 89 HB2 0.05 -0.00 -0.02 -0.04 1.90 1.88 2kjrA2 ARG 89 HB3 0.09 -0.01 0.11 -0.04 1.80 1.96 2kjrA2 ARG 89 HG2 0.07 0.01 -0.37 -0.04 1.67 1.34 2kjrA2 ARG 89 HG3 0.01 -0.01 -0.10 -0.04 1.67 1.53 2kjrA2 ARG 89 HD2 -0.00 -0.03 -0.10 -0.04 3.22 3.05 2kjrA2 ARG 89 HD3 -0.02 -0.00 -0.14 -0.04 3.22 3.01 2kjrA2 LEU 90 H 0.05 0.79 0.40 -0.55 8.37 9.07 2kjrA2 LEU 90 HA 0.12 0.17 1.05 -0.75 4.35 4.92 2kjrA2 LEU 90 HB2 0.03 -0.04 0.22 -0.04 1.64 1.81 2kjrA2 LEU 90 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 2kjrA2 LEU 90 HG 0.05 0.01 -0.13 -0.04 1.64 1.53 2kjrA2 LEU 90 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.83 2kjrA2 LEU 90 HD23 0.04 0.01 -0.12 -0.04 0.89 0.79 2kjrA2 HIS 91 H 0.25 0.54 0.31 -0.55 8.41 8.97 2kjrA2 HIS 91 HA 0.01 0.16 0.93 -0.75 4.63 4.98 2kjrA2 HIS 91 HB2 0.02 0.00 -0.13 -0.04 3.26 3.12 2kjrA2 HIS 91 HB3 0.26 -0.02 0.04 -0.04 3.20 3.44 2kjrA2 HIS 91 HD2 0.01 -0.03 -0.23 -0.04 6.97 6.68 2kjrA2 HIS 91 HE1 -0.10 -0.04 -0.17 -0.04 7.75 7.40 2kjrA2 VAL 92 H -0.33 0.51 0.24 -0.55 8.24 8.12 2kjrA2 VAL 92 HA -0.13 0.31 1.03 -0.75 4.13 4.58 2kjrA2 VAL 92 HB -0.14 0.03 0.25 -0.04 2.12 2.23 2kjrA2 VAL 92 HG13 -0.08 0.02 -0.19 -0.04 0.97 0.68 2kjrA2 VAL 92 HG23 -0.05 -0.02 -0.10 -0.04 0.95 0.74 2kjrA2 VAL 93 H -0.11 0.45 0.23 -0.55 8.24 8.25 2kjrA2 VAL 93 HA -0.17 0.07 0.82 -0.75 4.13 4.09 2kjrA2 VAL 93 HB -0.02 -0.03 0.17 -0.04 2.12 2.20 2kjrA2 VAL 93 HG13 0.01 0.00 -0.14 -0.04 0.97 0.80 2kjrA2 VAL 93 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2kjrA2 ASP 94 H -0.08 0.15 0.11 -0.55 8.40 8.03 2kjrA2 ASP 94 HA -0.01 0.09 0.75 -0.75 4.63 4.71 2kjrA2 ASP 94 HB2 -0.01 -0.00 -0.02 -0.04 2.71 2.63 2kjrA2 ASP 94 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 2kjrA2 SER 95 H 0.02 0.26 0.00 -0.55 8.46 8.19 2kjrA2 SER 95 HA 0.06 0.10 0.24 -0.75 4.49 4.13 2kjrA2 SER 95 HB2 0.08 0.16 -0.14 -0.04 3.95 4.02 2kjrA2 SER 95 HB3 0.03 -0.00 -0.19 -0.04 3.93 3.72