============================================================================= 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 16.573 -20.173 -18.956 -99.200 -91.000 HIS 4 0.900 10.825 -19.995 -20.568 -99.200 -91.000 HIS 5 0.900 11.449 -27.562 -18.324 -99.200 -91.000 HIS 6 0.900 4.523 -24.066 -19.043 -99.200 -91.000 HIS 7 0.900 8.188 -29.576 -20.613 -99.200 -91.000 HIS 8 0.900 6.646 -27.573 -11.272 -99.200 -91.000 HIS 10 0.900 8.858 -22.206 -12.999 -99.200 -91.000 PHE 15 1.000 -1.416 -10.667 -10.211 -99.200 -91.000 HIS 24 0.900 -8.724 12.972 5.886 -99.200 -91.000 PHE 30 1.000 -13.901 -3.925 2.670 -99.200 -91.000 PHE 63 1.000 -0.211 1.271 10.491 -99.200 -91.000 TYR 81 0.840 12.783 -4.152 0.534 -99.200 -91.000 TYR 82 0.840 9.441 -1.752 2.526 -99.200 -91.000 HIS 91 0.900 -4.136 5.028 7.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjrA4 MET 1 HA 0.08 -0.03 0.15 -0.75 4.52 3.96 2kjrA4 MET 1 HB2 0.08 -0.01 -0.08 -0.04 2.15 2.10 2kjrA4 MET 1 HB3 0.07 -0.03 -0.02 -0.04 2.03 2.00 2kjrA4 MET 1 HG2 0.04 -0.00 0.03 -0.04 2.63 2.66 2kjrA4 MET 1 HG3 0.04 0.00 0.02 -0.04 2.56 2.58 2kjrA4 MET 1 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 2kjrA4 GLY 2 H 0.08 0.13 0.03 -0.55 8.43 8.12 2kjrA4 GLY 2 HA2 0.26 0.07 0.67 -0.51 4.01 4.51 2kjrA4 GLY 2 HA3 0.05 0.03 0.38 -0.51 4.01 3.96 2kjrA4 HIS 3 H 0.34 0.36 0.14 -0.55 8.41 8.70 2kjrA4 HIS 3 HA 0.03 0.14 0.54 -0.75 4.63 4.58 2kjrA4 HIS 3 HB2 0.04 -0.02 0.06 -0.04 3.26 3.31 2kjrA4 HIS 3 HB3 0.05 0.05 -0.01 -0.04 3.20 3.25 2kjrA4 HIS 3 HD2 0.07 -0.03 -0.14 -0.04 6.97 6.83 2kjrA4 HIS 3 HE1 0.08 0.01 0.04 -0.04 7.75 7.85 2kjrA4 HIS 4 H -0.18 0.01 -0.11 -0.55 8.41 7.59 2kjrA4 HIS 4 HA -0.01 0.06 0.49 -0.75 4.63 4.41 2kjrA4 HIS 4 HB2 0.07 -0.02 0.05 -0.04 3.26 3.33 2kjrA4 HIS 4 HB3 -0.26 0.04 0.11 -0.04 3.20 3.04 2kjrA4 HIS 4 HD2 0.08 -0.03 -0.10 -0.04 6.97 6.87 2kjrA4 HIS 4 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 2kjrA4 HIS 5 H 0.72 0.18 0.15 -0.55 8.41 8.91 2kjrA4 HIS 5 HA 0.03 0.18 0.55 -0.75 4.63 4.64 2kjrA4 HIS 5 HB2 0.37 -0.02 0.12 -0.04 3.26 3.70 2kjrA4 HIS 5 HB3 0.10 0.07 0.06 -0.04 3.20 3.39 2kjrA4 HIS 5 HD2 -0.44 -0.01 -0.05 -0.04 6.97 6.42 2kjrA4 HIS 5 HE1 0.06 0.02 -0.03 -0.04 7.75 7.76 2kjrA4 HIS 6 H 0.23 -0.02 -0.59 -0.55 8.41 7.48 2kjrA4 HIS 6 HA 0.08 0.02 0.21 -0.75 4.63 4.18 2kjrA4 HIS 6 HB2 0.04 0.01 -0.15 -0.04 3.26 3.13 2kjrA4 HIS 6 HB3 -0.15 0.09 -0.05 -0.04 3.20 3.05 2kjrA4 HIS 6 HD2 -0.03 -0.03 -0.08 -0.04 6.97 6.79 2kjrA4 HIS 6 HE1 -0.07 -0.01 -0.06 -0.04 7.75 7.56 2kjrA4 HIS 7 H -0.11 0.21 0.30 -0.55 8.41 8.27 2kjrA4 HIS 7 HA -0.02 -0.02 0.38 -0.75 4.63 4.21 2kjrA4 HIS 7 HB2 -0.59 -0.01 -0.30 -0.04 3.26 2.33 2kjrA4 HIS 7 HB3 -0.06 -0.02 0.06 -0.04 3.20 3.14 2kjrA4 HIS 7 HD2 0.05 -0.03 0.03 -0.04 6.97 6.97 2kjrA4 HIS 7 HE1 0.14 -0.03 0.05 -0.04 7.75 7.87 2kjrA4 HIS 8 H -0.00 0.09 0.27 -0.55 8.41 8.22 2kjrA4 HIS 8 HA -0.06 -0.01 0.62 -0.75 4.63 4.42 2kjrA4 HIS 8 HB2 0.02 -0.05 0.10 -0.04 3.26 3.30 2kjrA4 HIS 8 HB3 0.02 -0.01 0.16 -0.04 3.20 3.34 2kjrA4 HIS 8 HD2 0.01 -0.05 0.04 -0.04 6.97 6.93 2kjrA4 HIS 8 HE1 0.06 -0.11 0.02 -0.04 7.75 7.67 2kjrA4 SER 9 H -0.47 0.09 0.18 -0.55 8.46 7.71 2kjrA4 SER 9 HA -0.36 0.06 0.42 -0.75 4.49 3.85 2kjrA4 SER 9 HB2 -0.21 0.05 0.07 -0.04 3.95 3.82 2kjrA4 SER 9 HB3 -0.27 -0.01 0.11 -0.04 3.93 3.72 2kjrA4 HIS 10 H -0.49 0.19 0.11 -0.55 8.41 7.68 2kjrA4 HIS 10 HA -0.01 0.07 0.65 -0.75 4.63 4.59 2kjrA4 HIS 10 HB2 0.08 -0.01 -0.01 -0.04 3.26 3.28 2kjrA4 HIS 10 HB3 0.20 0.14 -0.18 -0.04 3.20 3.31 2kjrA4 HIS 10 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.88 2kjrA4 HIS 10 HE1 0.04 -0.04 0.04 -0.04 7.75 7.74 2kjrA4 GLY 11 H 0.05 0.20 0.11 -0.55 8.43 8.25 2kjrA4 GLY 11 HA2 0.02 0.06 0.26 -0.51 4.01 3.85 2kjrA4 GLY 11 HA3 0.02 0.10 0.46 -0.51 4.01 4.09 2kjrA4 LYS 12 H -0.05 -0.04 -0.36 -0.55 8.42 7.41 2kjrA4 LYS 12 HA -0.04 0.03 0.39 -0.75 4.32 3.94 2kjrA4 LYS 12 HB2 -0.09 -0.04 -0.03 -0.04 1.87 1.67 2kjrA4 LYS 12 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 2kjrA4 LYS 12 HG2 0.01 0.03 -0.21 -0.04 1.46 1.25 2kjrA4 LYS 12 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 2kjrA4 LYS 12 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 2kjrA4 LYS 12 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.57 2kjrA4 LYS 12 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2kjrA4 LYS 12 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2kjrA4 SER 13 H 0.05 0.08 0.13 -0.55 8.46 8.18 2kjrA4 SER 13 HA 0.27 -0.04 0.35 -0.75 4.49 4.31 2kjrA4 SER 13 HB2 0.06 -0.07 -0.29 -0.04 3.95 3.61 2kjrA4 SER 13 HB3 0.08 0.17 0.38 -0.04 3.93 4.52 2kjrA4 ASP 14 H 0.03 0.07 0.03 -0.55 8.40 7.98 2kjrA4 ASP 14 HA -0.05 0.26 0.65 -0.75 4.63 4.74 2kjrA4 ASP 14 HB2 -0.16 -0.05 0.17 -0.04 2.71 2.62 2kjrA4 ASP 14 HB3 -0.09 0.15 0.06 -0.04 2.70 2.78 2kjrA4 PHE 15 H 0.17 0.48 -0.32 -0.55 8.34 8.11 2kjrA4 PHE 15 HA 0.01 0.22 0.78 -0.75 4.62 4.87 2kjrA4 PHE 15 HB2 0.01 0.02 -0.11 -0.04 3.15 3.03 2kjrA4 PHE 15 HB3 0.01 -0.00 -0.15 -0.04 3.06 2.88 2kjrA4 PHE 15 HD2 0.00 -0.05 -0.41 -0.04 7.28 6.78 2kjrA4 PHE 15 HE2 -0.00 -0.03 -0.06 -0.04 7.38 7.25 2kjrA4 PHE 15 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 2kjrA4 ILE 16 H 0.13 0.36 0.22 -0.55 8.25 8.41 2kjrA4 ILE 16 HA 0.08 0.17 0.81 -0.75 4.18 4.48 2kjrA4 ILE 16 HB 0.05 -0.04 -0.06 -0.04 1.89 1.79 2kjrA4 ILE 16 HG12 0.03 0.04 -0.03 -0.04 1.49 1.49 2kjrA4 ILE 16 HG13 0.05 -0.03 -0.23 -0.04 1.21 0.97 2kjrA4 ILE 16 HG23 0.03 -0.00 -0.35 -0.04 0.93 0.56 2kjrA4 ILE 16 HD13 0.03 0.02 -0.22 -0.04 0.88 0.67 2kjrA4 LYS 17 H 0.06 0.13 0.14 -0.55 8.42 8.18 2kjrA4 LYS 17 HA 0.07 0.34 0.72 -0.75 4.32 4.69 2kjrA4 LYS 17 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.82 2kjrA4 LYS 17 HB3 0.05 0.06 -0.10 -0.04 1.79 1.77 2kjrA4 LYS 17 HG2 0.05 -0.04 0.16 -0.04 1.46 1.59 2kjrA4 LYS 17 HG3 0.05 -0.09 0.16 -0.04 1.46 1.54 2kjrA4 LYS 17 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 2kjrA4 LYS 17 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 2kjrA4 LYS 17 HE2 0.03 0.04 0.01 -0.04 2.99 3.02 2kjrA4 LYS 17 HE3 0.03 0.00 0.03 -0.04 2.99 3.02 2kjrA4 VAL 18 H 0.05 0.36 0.23 -0.55 8.24 8.33 2kjrA4 VAL 18 HA 0.05 0.13 0.89 -0.75 4.13 4.45 2kjrA4 VAL 18 HB 0.05 0.13 0.04 -0.04 2.12 2.30 2kjrA4 VAL 18 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 2kjrA4 VAL 18 HG23 0.04 0.02 -0.12 -0.04 0.95 0.84 2kjrA4 ASN 19 H 0.05 0.61 0.35 -0.55 8.53 9.00 2kjrA4 ASN 19 HA -0.00 0.11 0.93 -0.75 4.76 5.04 2kjrA4 ASN 19 HB2 0.05 0.01 0.18 -0.04 2.88 3.07 2kjrA4 ASN 19 HB3 0.00 0.07 0.05 -0.04 2.79 2.87 2kjrA4 ASN 19 HD21 0.08 0.03 -0.02 -0.04 7.03 7.08 2kjrA4 ASN 19 HD22 0.11 -0.01 -0.02 -0.04 7.74 7.78 2kjrA4 VAL 20 H -0.12 0.51 0.35 -0.55 8.24 8.43 2kjrA4 VAL 20 HA -0.01 0.23 1.06 -0.75 4.13 4.65 2kjrA4 VAL 20 HB -0.07 -0.04 0.15 -0.04 2.12 2.12 2kjrA4 VAL 20 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2kjrA4 VAL 20 HG23 -0.00 -0.02 -0.24 -0.04 0.95 0.65 2kjrA4 SER 21 H -0.02 0.50 0.37 -0.55 8.46 8.76 2kjrA4 SER 21 HA -0.08 0.20 0.83 -0.75 4.49 4.69 2kjrA4 SER 21 HB2 0.01 0.07 0.07 -0.04 3.95 4.05 2kjrA4 SER 21 HB3 -0.05 0.02 -0.09 -0.04 3.93 3.76 2kjrA4 ASN 22 H -0.03 0.33 0.23 -0.55 8.53 8.51 2kjrA4 ASN 22 HA -0.21 0.11 1.06 -0.75 4.76 4.97 2kjrA4 ASN 22 HB2 -0.06 -0.04 -0.02 -0.04 2.88 2.72 2kjrA4 ASN 22 HB3 -0.02 0.28 0.17 -0.04 2.79 3.18 2kjrA4 ASN 22 HD21 0.04 0.42 0.00 -0.04 7.03 7.46 2kjrA4 ASN 22 HD22 0.11 -0.06 0.02 -0.04 7.74 7.76 2kjrA4 SER 23 H -0.11 0.40 0.34 -0.55 8.46 8.53 2kjrA4 SER 23 HA 0.03 0.06 0.45 -0.75 4.49 4.28 2kjrA4 SER 23 HB2 0.14 -0.04 0.10 -0.04 3.95 4.11 2kjrA4 SER 23 HB3 -0.01 0.00 0.14 -0.04 3.93 4.02 2kjrA4 HIS 24 H 0.07 -0.00 -0.33 -0.55 8.41 7.61 2kjrA4 HIS 24 HA -0.00 0.16 0.84 -0.75 4.63 4.87 2kjrA4 HIS 24 HB2 -0.02 -0.03 0.03 -0.04 3.26 3.20 2kjrA4 HIS 24 HB3 -0.01 -0.06 0.10 -0.04 3.20 3.18 2kjrA4 HIS 24 HD2 -0.00 -0.05 0.05 -0.04 6.97 6.93 2kjrA4 HIS 24 HE1 0.01 -0.08 -0.05 -0.04 7.75 7.59 2kjrA4 ASN 25 H 0.10 0.07 0.11 -0.55 8.53 8.26 2kjrA4 ASN 25 HA 0.03 -0.02 0.42 -0.75 4.76 4.44 2kjrA4 ASN 25 HB2 0.03 0.24 -0.08 -0.04 2.88 3.02 2kjrA4 ASN 25 HB3 0.02 -0.11 0.13 -0.04 2.79 2.79 2kjrA4 ASN 25 HD21 0.01 0.10 -0.03 -0.04 7.03 7.07 2kjrA4 ASN 25 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2kjrA4 ASP 26 H 0.01 0.12 0.13 -0.55 8.40 8.12 2kjrA4 ASP 26 HA 0.00 0.19 0.53 -0.75 4.63 4.61 2kjrA4 ASP 26 HB2 0.01 -0.02 0.08 -0.04 2.71 2.74 2kjrA4 ASP 26 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 2kjrA4 ALA 27 H 0.00 -0.02 -0.45 -0.55 8.40 7.38 2kjrA4 ALA 27 HA -0.01 -0.00 0.41 -0.75 4.34 3.98 2kjrA4 ALA 27 HB3 -0.01 0.01 0.07 -0.04 1.41 1.43 2kjrA4 VAL 28 H -0.04 0.19 0.31 -0.55 8.24 8.15 2kjrA4 VAL 28 HA -0.16 0.18 0.93 -0.75 4.13 4.33 2kjrA4 VAL 28 HB -0.13 -0.02 0.13 -0.04 2.12 2.06 2kjrA4 VAL 28 HG13 -0.74 0.03 -0.07 -0.04 0.97 0.15 2kjrA4 VAL 28 HG23 -0.07 -0.02 -0.23 -0.04 0.95 0.59 2kjrA4 ALA 29 H -0.25 0.41 0.24 -0.55 8.40 8.26 2kjrA4 ALA 29 HA -0.13 0.14 0.91 -0.75 4.34 4.51 2kjrA4 ALA 29 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 2kjrA4 PHE 30 H 0.09 0.19 0.16 -0.55 8.34 8.23 2kjrA4 PHE 30 HA 0.02 0.10 0.91 -0.75 4.62 4.89 2kjrA4 PHE 30 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 2kjrA4 PHE 30 HB3 0.01 -0.01 0.01 -0.04 3.06 3.03 2kjrA4 PHE 30 HD2 0.01 -0.01 0.01 -0.04 7.28 7.24 2kjrA4 PHE 30 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 2kjrA4 PHE 30 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 2kjrA4 GLU 31 H 0.16 0.11 0.07 -0.55 8.60 8.40 2kjrA4 GLU 31 HA 0.08 -0.04 0.26 -0.75 4.29 3.83 2kjrA4 GLU 31 HB2 0.09 0.07 -0.14 -0.04 2.09 2.07 2kjrA4 GLU 31 HB3 0.06 -0.02 0.10 -0.04 1.99 2.10 2kjrA4 GLU 31 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 2kjrA4 GLU 31 HG3 0.12 -0.04 -0.02 -0.04 2.34 2.36 2kjrA4 VAL 32 H 0.05 0.35 -0.02 -0.55 8.24 8.06 2kjrA4 VAL 32 HA 0.04 0.14 0.71 -0.75 4.13 4.27 2kjrA4 VAL 32 HB 0.02 -0.00 -0.09 -0.04 2.12 2.00 2kjrA4 VAL 32 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 2kjrA4 VAL 32 HG23 0.03 0.00 -0.14 -0.04 0.95 0.80 2kjrA4 LYS 33 H 0.04 0.16 0.16 -0.55 8.42 8.21 2kjrA4 LYS 33 HA 0.11 0.25 0.56 -0.75 4.32 4.49 2kjrA4 LYS 33 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.94 2kjrA4 LYS 33 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 2kjrA4 LYS 33 HG2 0.05 0.01 -0.19 -0.04 1.46 1.28 2kjrA4 LYS 33 HG3 0.01 0.08 -0.02 -0.04 1.46 1.49 2kjrA4 LYS 33 HD2 -0.12 -0.04 -0.08 -0.04 1.69 1.42 2kjrA4 LYS 33 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.56 2kjrA4 LYS 33 HE2 -0.05 0.04 0.03 -0.04 2.99 2.97 2kjrA4 LYS 33 HE3 -0.14 -0.03 -0.00 -0.04 2.99 2.77 2kjrA4 LEU 34 H 0.17 0.41 0.30 -0.55 8.37 8.71 2kjrA4 LEU 34 HA 0.19 0.10 0.84 -0.75 4.35 4.74 2kjrA4 LEU 34 HB2 0.07 0.02 0.02 -0.04 1.64 1.71 2kjrA4 LEU 34 HB3 0.06 0.00 -0.03 -0.04 1.64 1.64 2kjrA4 LEU 34 HG 0.07 0.00 -0.77 -0.04 1.64 0.91 2kjrA4 LEU 34 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.80 2kjrA4 LEU 34 HD23 0.06 0.05 -0.04 -0.04 0.89 0.92 2kjrA4 ALA 35 H 0.10 0.13 0.14 -0.55 8.40 8.22 2kjrA4 ALA 35 HA -0.73 0.35 0.66 -0.75 4.34 3.87 2kjrA4 ALA 35 HB3 -0.34 -0.03 0.11 -0.04 1.41 1.12 2kjrA4 LYS 36 H -0.26 0.49 0.30 -0.55 8.42 8.40 2kjrA4 LYS 36 HA -0.04 0.12 0.44 -0.75 4.32 4.09 2kjrA4 LYS 36 HB2 -0.09 0.01 0.08 -0.04 1.87 1.83 2kjrA4 LYS 36 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.76 2kjrA4 LYS 36 HG2 -0.02 0.09 -0.05 -0.04 1.46 1.44 2kjrA4 LYS 36 HG3 -0.08 0.03 -0.06 -0.04 1.46 1.31 2kjrA4 LYS 36 HD2 -0.02 0.01 -0.17 -0.04 1.69 1.47 2kjrA4 LYS 36 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.50 2kjrA4 LYS 36 HE2 -0.03 -0.09 0.01 -0.04 2.99 2.85 2kjrA4 LYS 36 HE3 -0.01 0.24 0.06 -0.04 2.99 3.23 2kjrA4 ASP 37 H -0.14 0.06 -0.30 -0.55 8.40 7.47 2kjrA4 ASP 37 HA -0.03 0.13 0.55 -0.75 4.63 4.52 2kjrA4 ASP 37 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.59 2kjrA4 ASP 37 HB3 -0.04 0.03 0.11 -0.04 2.70 2.76 2kjrA4 LEU 38 H -0.04 0.24 -0.56 -0.55 8.37 7.46 2kjrA4 LEU 38 HA -0.00 0.04 0.50 -0.75 4.35 4.13 2kjrA4 LEU 38 HB2 0.01 0.08 0.05 -0.04 1.64 1.74 2kjrA4 LEU 38 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2kjrA4 LEU 38 HG -0.03 -0.06 0.03 -0.04 1.64 1.54 2kjrA4 LEU 38 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 2kjrA4 LEU 38 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2kjrA4 THR 39 H 0.01 0.08 0.18 -0.55 8.28 8.00 2kjrA4 THR 39 HA 0.02 0.20 0.60 -0.75 4.39 4.46 2kjrA4 THR 39 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2kjrA4 THR 39 HG23 0.00 0.06 -0.01 -0.04 1.22 1.23 2kjrA4 VAL 40 H 0.02 0.57 0.16 -0.55 8.24 8.44 2kjrA4 VAL 40 HA 0.03 0.06 0.39 -0.75 4.13 3.85 2kjrA4 VAL 40 HB 0.01 0.13 0.22 -0.04 2.12 2.43 2kjrA4 VAL 40 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2kjrA4 VAL 40 HG23 0.07 0.07 -0.10 -0.04 0.95 0.95 2kjrA4 ALA 41 H 0.00 0.31 0.03 -0.55 8.40 8.20 2kjrA4 ALA 41 HA -0.00 0.11 0.43 -0.75 4.34 4.12 2kjrA4 ALA 41 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 2kjrA4 GLN 42 H 0.01 0.08 -0.38 -0.55 8.47 7.62 2kjrA4 GLN 42 HA 0.00 0.07 0.41 -0.75 4.36 4.09 2kjrA4 GLN 42 HB2 0.01 -0.03 0.12 -0.04 2.15 2.20 2kjrA4 GLN 42 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 2kjrA4 GLN 42 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 2kjrA4 GLN 42 HG3 0.01 0.04 0.05 -0.04 2.39 2.44 2kjrA4 GLN 42 HE21 0.00 0.02 -0.06 -0.04 6.97 6.90 2kjrA4 GLN 42 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 2kjrA4 LEU 43 H 0.01 0.39 -0.37 -0.55 8.37 7.85 2kjrA4 LEU 43 HA 0.01 0.01 0.38 -0.75 4.35 4.00 2kjrA4 LEU 43 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 2kjrA4 LEU 43 HB3 0.01 0.18 0.12 -0.04 1.64 1.91 2kjrA4 LEU 43 HG 0.01 -0.03 -0.23 -0.04 1.64 1.35 2kjrA4 LEU 43 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2kjrA4 LEU 43 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 2kjrA4 LYS 44 H 0.00 0.45 -0.27 -0.55 8.42 8.05 2kjrA4 LYS 44 HA -0.01 0.02 0.35 -0.75 4.32 3.93 2kjrA4 LYS 44 HB2 -0.01 0.16 0.18 -0.04 1.87 2.17 2kjrA4 LYS 44 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.70 2kjrA4 LYS 44 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.34 2kjrA4 LYS 44 HG3 -0.01 0.17 0.06 -0.04 1.46 1.64 2kjrA4 LYS 44 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 2kjrA4 LYS 44 HD3 -0.01 0.19 0.07 -0.04 1.68 1.88 2kjrA4 LYS 44 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2kjrA4 LYS 44 HE3 -0.02 -0.05 -0.07 -0.04 2.99 2.81 2kjrA4 THR 45 H -0.00 0.42 -0.23 -0.55 8.28 7.92 2kjrA4 THR 45 HA -0.00 -0.03 0.39 -0.75 4.39 3.99 2kjrA4 THR 45 HB 0.00 -0.02 0.03 -0.04 4.32 4.30 2kjrA4 THR 45 HG23 -0.00 0.04 0.06 -0.04 1.22 1.28 2kjrA4 LYS 46 H 0.00 0.45 -0.22 -0.55 8.42 8.10 2kjrA4 LYS 46 HA 0.00 0.03 0.41 -0.75 4.32 4.01 2kjrA4 LYS 46 HB2 0.01 0.12 0.15 -0.04 1.87 2.11 2kjrA4 LYS 46 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 2kjrA4 LYS 46 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 2kjrA4 LYS 46 HG3 0.01 0.13 0.08 -0.04 1.46 1.65 2kjrA4 LYS 46 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2kjrA4 LYS 46 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 2kjrA4 LYS 46 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2kjrA4 LYS 46 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2kjrA4 LEU 47 H -0.00 0.57 -0.17 -0.55 8.37 8.22 2kjrA4 LEU 47 HA -0.01 0.03 0.40 -0.75 4.35 4.02 2kjrA4 LEU 47 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 2kjrA4 LEU 47 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.47 2kjrA4 LEU 47 HG -0.00 0.11 0.03 -0.04 1.64 1.73 2kjrA4 LEU 47 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2kjrA4 LEU 47 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 2kjrA4 GLU 48 H -0.01 0.72 -0.24 -0.55 8.60 8.53 2kjrA4 GLU 48 HA -0.01 -0.14 0.21 -0.75 4.29 3.58 2kjrA4 GLU 48 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.07 2kjrA4 GLU 48 HB3 -0.01 0.21 0.12 -0.04 1.99 2.28 2kjrA4 GLU 48 HG2 -0.01 0.09 -0.29 -0.04 2.34 2.09 2kjrA4 GLU 48 HG3 -0.01 -0.10 -0.52 -0.04 2.34 1.67 2kjrA4 ILE 49 H -0.01 0.43 -0.35 -0.55 8.25 7.77 2kjrA4 ILE 49 HA -0.01 0.04 0.43 -0.75 4.18 3.90 2kjrA4 ILE 49 HB -0.00 0.12 0.12 -0.04 1.89 2.09 2kjrA4 ILE 49 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.43 2kjrA4 ILE 49 HG13 -0.00 0.19 0.12 -0.04 1.21 1.48 2kjrA4 ILE 49 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2kjrA4 ILE 49 HD13 0.00 -0.03 0.00 -0.04 0.88 0.82 2kjrA4 LEU 50 H -0.01 0.36 -0.14 -0.55 8.37 8.03 2kjrA4 LEU 50 HA -0.01 0.02 0.39 -0.75 4.35 4.00 2kjrA4 LEU 50 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 2kjrA4 LEU 50 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 2kjrA4 LEU 50 HG -0.02 0.04 -0.31 -0.04 1.64 1.30 2kjrA4 LEU 50 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 2kjrA4 LEU 50 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2kjrA4 THR 51 H -0.01 0.79 -0.09 -0.55 8.28 8.42 2kjrA4 THR 51 HA -0.01 0.13 0.65 -0.75 4.39 4.40 2kjrA4 THR 51 HB -0.02 -0.06 0.00 -0.04 4.32 4.20 2kjrA4 THR 51 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 2kjrA4 GLY 52 H -0.01 0.34 -0.31 -0.55 8.43 7.90 2kjrA4 GLY 52 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 2kjrA4 GLY 52 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 2kjrA4 GLY 53 H -0.02 0.02 -0.32 -0.55 8.43 7.56 2kjrA4 GLY 53 HA2 -0.03 0.19 0.56 -0.51 4.01 4.22 2kjrA4 GLY 53 HA3 -0.03 -0.11 0.25 -0.51 4.01 3.62 2kjrA4 CYS 54 H -0.02 0.13 0.07 -0.55 8.50 8.13 2kjrA4 CYS 54 HA -0.01 0.21 0.83 -0.75 4.58 4.85 2kjrA4 CYS 54 HB2 -0.02 0.00 0.06 -0.04 2.97 2.97 2kjrA4 CYS 54 HB3 -0.01 -0.08 -0.02 -0.04 2.97 2.82 2kjrA4 ALA 55 H -0.01 0.27 0.05 -0.55 8.40 8.17 2kjrA4 ALA 55 HA -0.01 0.09 0.30 -0.75 4.34 3.96 2kjrA4 ALA 55 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 2kjrA4 GLY 56 H -0.01 -0.03 -0.65 -0.55 8.43 7.19 2kjrA4 GLY 56 HA2 -0.01 0.14 0.51 -0.51 4.01 4.14 2kjrA4 GLY 56 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.72 2kjrA4 THR 57 H -0.01 0.53 -0.36 -0.55 8.28 7.89 2kjrA4 THR 57 HA -0.01 0.16 0.83 -0.75 4.39 4.61 2kjrA4 THR 57 HB -0.02 -0.01 0.02 -0.04 4.32 4.26 2kjrA4 THR 57 HG23 -0.01 -0.03 -0.21 -0.04 1.22 0.93 2kjrA4 MET 58 H -0.02 0.28 0.19 -0.55 8.47 8.38 2kjrA4 MET 58 HA -0.02 0.26 0.52 -0.75 4.52 4.53 2kjrA4 MET 58 HB2 -0.03 0.03 -0.07 -0.04 2.15 2.04 2kjrA4 MET 58 HB3 -0.03 -0.10 0.02 -0.04 2.03 1.89 2kjrA4 MET 58 HG2 -0.02 -0.07 -0.40 -0.04 2.63 2.10 2kjrA4 MET 58 HG3 -0.02 0.10 0.02 -0.04 2.56 2.62 2kjrA4 MET 58 HE3 -0.02 -0.04 -0.33 -0.04 2.10 1.67 2kjrA4 LYS 59 H -0.01 0.21 0.37 -0.55 8.42 8.43 2kjrA4 LYS 59 HA -0.01 0.20 0.86 -0.75 4.32 4.61 2kjrA4 LYS 59 HB2 0.02 -0.12 0.14 -0.04 1.87 1.87 2kjrA4 LYS 59 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2kjrA4 LYS 59 HG2 -0.00 0.07 -0.05 -0.04 1.46 1.43 2kjrA4 LYS 59 HG3 0.00 0.12 -0.01 -0.04 1.46 1.54 2kjrA4 LYS 59 HD2 0.03 -0.07 -0.01 -0.04 1.69 1.61 2kjrA4 LYS 59 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2kjrA4 LYS 59 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 2kjrA4 LYS 59 HE3 0.01 0.05 -0.01 -0.04 2.99 3.00 2kjrA4 VAL 60 H -0.02 0.21 0.16 -0.55 8.24 8.04 2kjrA4 VAL 60 HA 0.00 0.25 0.97 -0.75 4.13 4.60 2kjrA4 VAL 60 HB -0.04 0.00 0.13 -0.04 2.12 2.17 2kjrA4 VAL 60 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 2kjrA4 VAL 60 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.69 2kjrA4 GLN 61 H 0.07 0.45 0.31 -0.55 8.47 8.75 2kjrA4 GLN 61 HA -0.09 0.04 0.98 -0.75 4.36 4.54 2kjrA4 GLN 61 HB2 0.32 0.03 0.04 -0.04 2.15 2.49 2kjrA4 GLN 61 HB3 -0.11 0.04 -0.02 -0.04 2.02 1.89 2kjrA4 GLN 61 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 2kjrA4 GLN 61 HG3 0.06 -0.07 -0.64 -0.04 2.39 1.69 2kjrA4 GLN 61 HE21 0.05 -0.00 -0.11 -0.04 6.97 6.87 2kjrA4 GLN 61 HE22 0.10 0.01 -0.09 -0.04 7.69 7.67 2kjrA4 VAL 62 H -0.21 0.57 0.38 -0.55 8.24 8.43 2kjrA4 VAL 62 HA 0.03 0.21 0.98 -0.75 4.13 4.61 2kjrA4 VAL 62 HB -0.10 -0.03 0.18 -0.04 2.12 2.13 2kjrA4 VAL 62 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 2kjrA4 VAL 62 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.73 2kjrA4 PHE 63 H 0.17 0.75 0.44 -0.55 8.34 9.15 2kjrA4 PHE 63 HA 0.01 0.00 0.98 -0.75 4.62 4.87 2kjrA4 PHE 63 HB2 0.02 0.08 0.04 -0.04 3.15 3.25 2kjrA4 PHE 63 HB3 -0.00 0.03 -0.07 -0.04 3.06 2.98 2kjrA4 PHE 63 HD2 0.02 0.04 -0.26 -0.04 7.28 7.03 2kjrA4 PHE 63 HE2 0.01 -0.00 -0.14 -0.04 7.38 7.21 2kjrA4 PHE 63 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 2kjrA4 LYS 64 H 0.15 0.45 0.07 -0.55 8.42 8.54 2kjrA4 LYS 64 HA 0.08 0.13 0.82 -0.75 4.32 4.61 2kjrA4 LYS 64 HB2 0.04 -0.01 -0.12 -0.04 1.87 1.75 2kjrA4 LYS 64 HB3 0.04 0.05 0.18 -0.04 1.79 2.01 2kjrA4 LYS 64 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.39 2kjrA4 LYS 64 HG3 0.04 0.06 0.02 -0.04 1.46 1.55 2kjrA4 LYS 64 HD2 0.03 0.00 -0.03 -0.04 1.69 1.66 2kjrA4 LYS 64 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2kjrA4 LYS 64 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2kjrA4 LYS 64 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2kjrA4 GLY 65 H 0.09 0.18 0.02 -0.55 8.43 8.17 2kjrA4 GLY 65 HA2 0.04 0.06 0.32 -0.51 4.01 3.92 2kjrA4 GLY 65 HA3 0.04 0.10 0.73 -0.51 4.01 4.37 2kjrA4 ASP 66 H 0.04 0.20 0.18 -0.55 8.40 8.27 2kjrA4 ASP 66 HA 0.04 0.17 0.67 -0.75 4.63 4.75 2kjrA4 ASP 66 HB2 0.03 0.01 0.08 -0.04 2.71 2.78 2kjrA4 ASP 66 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2kjrA4 THR 67 H 0.08 0.18 -0.37 -0.55 8.28 7.62 2kjrA4 THR 67 HA 0.06 0.16 0.86 -0.75 4.39 4.71 2kjrA4 THR 67 HB 0.03 0.04 0.05 -0.04 4.32 4.41 2kjrA4 THR 67 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2kjrA4 CYS 68 H 0.04 0.17 0.06 -0.55 8.50 8.22 2kjrA4 CYS 68 HA -0.28 -0.01 0.64 -0.75 4.58 4.17 2kjrA4 CYS 68 HB2 -0.60 0.05 0.02 -0.04 2.97 2.39 2kjrA4 CYS 68 HB3 -0.11 0.00 0.04 -0.04 2.97 2.87 2kjrA4 VAL 69 H -0.18 0.19 0.21 -0.55 8.24 7.91 2kjrA4 VAL 69 HA -0.03 0.06 0.40 -0.75 4.13 3.80 2kjrA4 VAL 69 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 2kjrA4 VAL 69 HG13 0.03 0.00 -0.08 -0.04 0.97 0.89 2kjrA4 VAL 69 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2kjrA4 SER 70 H -0.20 0.31 0.11 -0.55 8.46 8.13 2kjrA4 SER 70 HA -0.10 0.06 0.27 -0.75 4.49 3.97 2kjrA4 SER 70 HB2 0.05 -0.05 -0.44 -0.04 3.95 3.47 2kjrA4 SER 70 HB3 -0.02 -0.07 0.03 -0.04 3.93 3.82 2kjrA4 THR 71 H -0.12 0.21 0.17 -0.55 8.28 7.99 2kjrA4 THR 71 HA -0.19 0.10 1.03 -0.75 4.39 4.57 2kjrA4 THR 71 HB -0.09 -0.02 0.13 -0.04 4.32 4.29 2kjrA4 THR 71 HG23 -0.08 0.08 -0.10 -0.04 1.22 1.08 2kjrA4 MET 72 H -0.26 0.29 0.08 -0.55 8.47 8.04 2kjrA4 MET 72 HA -0.89 0.01 0.34 -0.75 4.52 3.22 2kjrA4 MET 72 HB2 -0.15 0.06 0.14 -0.04 2.15 2.15 2kjrA4 MET 72 HB3 -0.15 0.03 0.03 -0.04 2.03 1.90 2kjrA4 MET 72 HG2 -0.47 0.01 -0.06 -0.04 2.63 2.07 2kjrA4 MET 72 HG3 -0.29 -0.02 -0.06 -0.04 2.56 2.14 2kjrA4 MET 72 HE3 0.05 0.00 -0.10 -0.04 2.10 2.00 2kjrA4 ASP 73 H -0.20 0.59 0.48 -0.55 8.40 8.72 2kjrA4 ASP 73 HA -0.06 0.08 0.38 -0.75 4.63 4.28 2kjrA4 ASP 73 HB2 -0.02 -0.01 0.19 -0.04 2.71 2.84 2kjrA4 ASP 73 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 2kjrA4 ASN 74 H -0.00 0.07 -0.14 -0.55 8.53 7.92 2kjrA4 ASN 74 HA -0.03 0.12 0.69 -0.75 4.76 4.78 2kjrA4 ASN 74 HB2 -0.04 0.02 0.15 -0.04 2.88 2.98 2kjrA4 ASN 74 HB3 -0.09 -0.08 0.02 -0.04 2.79 2.60 2kjrA4 ASN 74 HD21 -0.22 -0.00 0.01 -0.04 7.03 6.78 2kjrA4 ASN 74 HD22 -0.04 0.05 -0.00 -0.04 7.74 7.71 2kjrA4 ASN 75 H -0.02 0.31 0.20 -0.55 8.53 8.47 2kjrA4 ASN 75 HA -0.01 0.12 0.44 -0.75 4.76 4.55 2kjrA4 ASN 75 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 2kjrA4 ASN 75 HB3 -0.02 0.14 0.10 -0.04 2.79 2.97 2kjrA4 ASN 75 HD21 -0.01 0.05 0.02 -0.04 7.03 7.04 2kjrA4 ASN 75 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 2kjrA4 ASP 76 H -0.03 0.05 -0.25 -0.55 8.40 7.62 2kjrA4 ASP 76 HA -0.02 0.12 0.68 -0.75 4.63 4.66 2kjrA4 ASP 76 HB2 -0.02 0.04 0.12 -0.04 2.71 2.80 2kjrA4 ASP 76 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 2kjrA4 ALA 77 H -0.04 0.18 -0.55 -0.55 8.40 7.43 2kjrA4 ALA 77 HA -0.13 0.10 0.53 -0.75 4.34 4.10 2kjrA4 ALA 77 HB3 -0.28 0.06 0.07 -0.04 1.41 1.21 2kjrA4 GLN 78 H 0.02 0.10 0.14 -0.55 8.47 8.17 2kjrA4 GLN 78 HA 0.03 0.14 0.53 -0.75 4.36 4.31 2kjrA4 GLN 78 HB2 0.09 -0.04 0.07 -0.04 2.15 2.22 2kjrA4 GLN 78 HB3 0.04 0.11 0.07 -0.04 2.02 2.20 2kjrA4 GLN 78 HG2 0.02 0.07 -0.06 -0.04 2.40 2.38 2kjrA4 GLN 78 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.35 2kjrA4 GLN 78 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 2kjrA4 GLN 78 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 2kjrA4 LEU 79 H 0.04 0.74 0.20 -0.55 8.37 8.80 2kjrA4 LEU 79 HA 0.11 0.01 0.36 -0.75 4.35 4.07 2kjrA4 LEU 79 HB2 0.04 0.05 -0.03 -0.04 1.64 1.66 2kjrA4 LEU 79 HB3 0.02 0.01 0.13 -0.04 1.64 1.75 2kjrA4 LEU 79 HG 0.05 0.01 -0.27 -0.04 1.64 1.39 2kjrA4 LEU 79 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.90 2kjrA4 LEU 79 HD23 0.03 0.06 -0.11 -0.04 0.89 0.82 2kjrA4 GLY 80 H 0.03 0.41 -0.01 -0.55 8.43 8.32 2kjrA4 GLY 80 HA2 0.02 0.33 0.31 -0.51 4.01 4.16 2kjrA4 GLY 80 HA3 -0.00 0.03 0.24 -0.51 4.01 3.76 2kjrA4 TYR 81 H 0.12 0.20 -1.06 -0.55 8.29 7.00 2kjrA4 TYR 81 HA -0.17 0.05 0.31 -0.75 4.56 4.00 2kjrA4 TYR 81 HB2 -0.13 -0.19 0.10 -0.04 3.06 2.80 2kjrA4 TYR 81 HB3 -0.26 0.09 0.04 -0.04 2.98 2.81 2kjrA4 TYR 81 HD2 -1.23 -0.01 -0.19 -0.04 7.15 5.68 2kjrA4 TYR 81 HE2 -0.29 0.00 -0.02 -0.04 6.85 6.50 2kjrA4 TYR 82 H 0.22 0.22 -0.21 -0.55 8.29 7.97 2kjrA4 TYR 82 HA 0.04 0.18 0.71 -0.75 4.56 4.75 2kjrA4 TYR 82 HB2 0.07 0.03 -0.03 -0.04 3.06 3.09 2kjrA4 TYR 82 HB3 0.05 -0.02 -0.07 -0.04 2.98 2.89 2kjrA4 TYR 82 HD2 0.10 0.08 -0.09 -0.04 7.15 7.20 2kjrA4 TYR 82 HE2 0.00 0.03 -0.05 -0.04 6.85 6.79 2kjrA4 ALA 83 H 0.14 0.32 -0.10 -0.55 8.40 8.21 2kjrA4 ALA 83 HA 0.06 0.14 0.78 -0.75 4.34 4.57 2kjrA4 ALA 83 HB3 0.07 0.00 0.04 -0.04 1.41 1.48 2kjrA4 ASN 84 H 0.01 0.31 -0.23 -0.55 8.53 8.07 2kjrA4 ASN 84 HA -0.02 0.12 0.65 -0.75 4.76 4.75 2kjrA4 ASN 84 HB2 -0.04 -0.06 0.12 -0.04 2.88 2.86 2kjrA4 ASN 84 HB3 -0.07 0.18 -0.04 -0.04 2.79 2.81 2kjrA4 ASN 84 HD21 -0.08 0.00 -0.02 -0.04 7.03 6.88 2kjrA4 ASN 84 HD22 -0.04 -0.02 -0.05 -0.04 7.74 7.58 2kjrA4 SER 85 H 0.02 0.11 -0.33 -0.55 8.46 7.71 2kjrA4 SER 85 HA 0.01 0.11 0.66 -0.75 4.49 4.52 2kjrA4 SER 85 HB2 0.02 -0.03 -0.05 -0.04 3.95 3.85 2kjrA4 SER 85 HB3 0.02 0.04 0.06 -0.04 3.93 4.01 2kjrA4 ASP 86 H 0.02 0.11 0.13 -0.55 8.40 8.12 2kjrA4 ASP 86 HA 0.04 0.14 0.62 -0.75 4.63 4.68 2kjrA4 ASP 86 HB2 0.04 0.08 0.27 -0.04 2.71 3.06 2kjrA4 ASP 86 HB3 0.04 -0.06 0.16 -0.04 2.70 2.80 2kjrA4 GLY 87 H 0.05 0.49 0.34 -0.55 8.43 8.76 2kjrA4 GLY 87 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 2kjrA4 GLY 87 HA3 0.04 0.12 0.62 -0.51 4.01 4.28 2kjrA4 LEU 88 H 0.05 0.03 -0.28 -0.55 8.37 7.62 2kjrA4 LEU 88 HA 0.06 0.14 0.60 -0.75 4.35 4.40 2kjrA4 LEU 88 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 2kjrA4 LEU 88 HB3 0.06 0.00 0.06 -0.04 1.64 1.72 2kjrA4 LEU 88 HG 0.04 0.10 -0.19 -0.04 1.64 1.56 2kjrA4 LEU 88 HD13 0.05 -0.04 0.05 -0.04 0.93 0.95 2kjrA4 LEU 88 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 2kjrA4 ARG 89 H 0.10 0.55 0.40 -0.55 8.46 8.96 2kjrA4 ARG 89 HA 0.07 0.15 1.08 -0.75 4.34 4.89 2kjrA4 ARG 89 HB2 0.07 0.00 -0.00 -0.04 1.90 1.93 2kjrA4 ARG 89 HB3 0.13 -0.04 0.12 -0.04 1.80 1.96 2kjrA4 ARG 89 HG2 0.09 0.05 -0.33 -0.04 1.67 1.45 2kjrA4 ARG 89 HG3 0.05 -0.01 -0.06 -0.04 1.67 1.60 2kjrA4 ARG 89 HD2 0.00 -0.04 -0.10 -0.04 3.22 3.04 2kjrA4 ARG 89 HD3 0.00 0.02 -0.13 -0.04 3.22 3.06 2kjrA4 LEU 90 H 0.07 0.80 0.40 -0.55 8.37 9.09 2kjrA4 LEU 90 HA 0.14 0.23 1.04 -0.75 4.35 5.00 2kjrA4 LEU 90 HB2 0.04 -0.01 0.19 -0.04 1.64 1.81 2kjrA4 LEU 90 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 2kjrA4 LEU 90 HG 0.06 -0.00 -0.13 -0.04 1.64 1.52 2kjrA4 LEU 90 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2kjrA4 LEU 90 HD23 0.06 0.01 -0.16 -0.04 0.89 0.75 2kjrA4 HIS 91 H 0.26 0.56 0.36 -0.55 8.41 9.05 2kjrA4 HIS 91 HA 0.02 0.23 0.96 -0.75 4.63 5.09 2kjrA4 HIS 91 HB2 0.01 -0.00 -0.11 -0.04 3.26 3.12 2kjrA4 HIS 91 HB3 0.29 -0.05 0.05 -0.04 3.20 3.44 2kjrA4 HIS 91 HD2 0.07 -0.06 -0.26 -0.04 6.97 6.68 2kjrA4 HIS 91 HE1 -0.07 0.03 -0.24 -0.04 7.75 7.43 2kjrA4 VAL 92 H -0.44 0.48 0.35 -0.55 8.24 8.08 2kjrA4 VAL 92 HA -0.11 0.42 1.05 -0.75 4.13 4.73 2kjrA4 VAL 92 HB -0.14 0.04 0.20 -0.04 2.12 2.18 2kjrA4 VAL 92 HG13 -0.06 -0.03 -0.17 -0.04 0.97 0.67 2kjrA4 VAL 92 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.72 2kjrA4 VAL 93 H -0.06 0.39 0.28 -0.55 8.24 8.30 2kjrA4 VAL 93 HA -0.03 0.09 0.89 -0.75 4.13 4.33 2kjrA4 VAL 93 HB 0.03 -0.01 0.17 -0.04 2.12 2.26 2kjrA4 VAL 93 HG13 0.09 0.01 -0.08 -0.04 0.97 0.95 2kjrA4 VAL 93 HG23 0.11 0.04 -0.14 -0.04 0.95 0.92 2kjrA4 ASP 94 H 0.08 0.20 0.09 -0.55 8.40 8.22 2kjrA4 ASP 94 HA -0.03 0.13 0.85 -0.75 4.63 4.83 2kjrA4 ASP 94 HB2 -0.07 0.03 -0.02 -0.04 2.71 2.61 2kjrA4 ASP 94 HB3 -0.03 -0.01 -0.13 -0.04 2.70 2.48 2kjrA4 SER 95 H -0.03 0.28 -0.06 -0.55 8.46 8.10 2kjrA4 SER 95 HA -0.15 0.14 0.28 -0.75 4.49 4.01 2kjrA4 SER 95 HB2 0.00 0.02 0.03 -0.04 3.95 3.97 2kjrA4 SER 95 HB3 0.05 0.14 -0.21 -0.04 3.93 3.86