============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 4 0.840 -4.700 -12.883 0.145 -99.200 -91.000 TYR 32 0.840 9.203 -5.162 7.555 -99.200 -91.000 TYR 41 0.840 8.713 0.288 6.631 -99.200 -91.000 PHE 71 1.000 -8.983 5.343 4.971 -99.200 -91.000 HIS 86 0.900 -11.933 4.329 24.665 -99.200 -91.000 HIS 87 0.900 -8.972 -1.836 28.016 -99.200 -91.000 HIS 88 0.900 -15.822 -1.099 24.250 -99.200 -91.000 HIS 89 0.900 -15.601 5.586 29.201 -99.200 -91.000 HIS 90 0.900 -22.222 -1.700 30.688 -99.200 -91.000 HIS 91 0.900 -19.684 -2.005 35.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjpA6 ASN 1 HA 0.05 -0.07 0.15 -0.75 4.76 4.14 2kjpA6 ASN 1 HB2 0.05 0.00 -0.02 -0.04 2.88 2.86 2kjpA6 ASN 1 HB3 0.05 -0.13 0.12 -0.04 2.79 2.79 2kjpA6 ASN 1 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 2kjpA6 ASN 1 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 2kjpA6 GLY 2 H 0.05 0.08 0.07 -0.55 8.43 8.09 2kjpA6 GLY 2 HA2 0.05 0.02 0.32 -0.51 4.01 3.89 2kjpA6 GLY 2 HA3 0.06 0.01 0.44 -0.51 4.01 4.01 2kjpA6 ILE 3 H 0.07 0.09 0.20 -0.55 8.25 8.06 2kjpA6 ILE 3 HA 0.07 0.07 0.48 -0.75 4.18 4.05 2kjpA6 ILE 3 HB 0.09 0.05 0.23 -0.04 1.89 2.21 2kjpA6 ILE 3 HG12 0.07 -0.12 0.15 -0.04 1.49 1.54 2kjpA6 ILE 3 HG13 0.11 0.09 -0.10 -0.04 1.21 1.27 2kjpA6 ILE 3 HG23 0.07 0.00 0.03 -0.04 0.93 0.99 2kjpA6 ILE 3 HD13 0.05 0.00 0.07 -0.04 0.88 0.97 2kjpA6 TYR 4 H 0.12 0.28 -1.29 -0.55 8.29 6.85 2kjpA6 TYR 4 HA 0.02 0.06 0.56 -0.75 4.56 4.44 2kjpA6 TYR 4 HB2 0.01 -0.04 -0.34 -0.04 3.06 2.65 2kjpA6 TYR 4 HB3 0.01 0.05 0.04 -0.04 2.98 3.04 2kjpA6 TYR 4 HD2 0.01 0.00 -0.16 -0.04 7.15 6.96 2kjpA6 TYR 4 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 2kjpA6 ALA 5 H -0.24 0.49 0.08 -0.55 8.40 8.18 2kjpA6 ALA 5 HA 0.01 0.02 0.55 -0.75 4.34 4.17 2kjpA6 ALA 5 HB3 -0.07 -0.03 0.17 -0.04 1.41 1.44 2kjpA6 SER 6 H 0.08 0.43 0.34 -0.55 8.46 8.76 2kjpA6 SER 6 HA 0.12 0.10 0.70 -0.75 4.49 4.65 2kjpA6 SER 6 HB2 0.09 0.06 0.08 -0.04 3.95 4.14 2kjpA6 SER 6 HB3 0.10 -0.07 0.11 -0.04 3.93 4.03 2kjpA6 SER 7 H 0.03 0.18 0.06 -0.55 8.46 8.18 2kjpA6 SER 7 HA 0.02 0.08 0.39 -0.75 4.49 4.23 2kjpA6 SER 7 HB2 0.03 0.20 -0.09 -0.04 3.95 4.05 2kjpA6 SER 7 HB3 0.03 -0.03 -0.16 -0.04 3.93 3.72 2kjpA6 VAL 8 H 0.02 0.27 0.09 -0.55 8.24 8.07 2kjpA6 VAL 8 HA 0.04 0.09 0.69 -0.75 4.13 4.19 2kjpA6 VAL 8 HB 0.03 0.07 -0.06 -0.04 2.12 2.12 2kjpA6 VAL 8 HG13 0.01 -0.00 -0.41 -0.04 0.97 0.53 2kjpA6 VAL 8 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.82 2kjpA6 VAL 9 H 0.08 0.13 0.08 -0.55 8.24 7.98 2kjpA6 VAL 9 HA 0.03 0.10 0.50 -0.75 4.13 4.01 2kjpA6 VAL 9 HB 0.26 -0.03 0.05 -0.04 2.12 2.36 2kjpA6 VAL 9 HG13 0.04 0.00 -0.13 -0.04 0.97 0.84 2kjpA6 VAL 9 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 2kjpA6 GLU 10 H 0.03 0.17 0.11 -0.55 8.60 8.37 2kjpA6 GLU 10 HA 0.03 0.17 0.52 -0.75 4.29 4.26 2kjpA6 GLU 10 HB2 0.02 0.03 0.21 -0.04 2.09 2.30 2kjpA6 GLU 10 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 2kjpA6 GLU 10 HG2 0.02 0.00 0.00 -0.04 2.34 2.32 2kjpA6 GLU 10 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 2kjpA6 ASN 11 H 0.09 0.28 -0.74 -0.55 8.53 7.61 2kjpA6 ASN 11 HA 0.06 0.16 0.50 -0.75 4.76 4.73 2kjpA6 ASN 11 HB2 0.07 0.06 -0.30 -0.04 2.88 2.67 2kjpA6 ASN 11 HB3 0.20 -0.06 -0.07 -0.04 2.79 2.82 2kjpA6 ASN 11 HD21 0.08 -0.01 0.01 -0.04 7.03 7.06 2kjpA6 ASN 11 HD22 0.07 -0.04 0.07 -0.04 7.74 7.80 2kjpA6 MET 12 H 0.06 0.28 0.10 -0.55 8.47 8.37 2kjpA6 MET 12 HA -0.02 0.21 0.71 -0.75 4.52 4.68 2kjpA6 MET 12 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 2kjpA6 MET 12 HB3 -0.05 -0.00 0.07 -0.04 2.03 2.01 2kjpA6 MET 12 HG2 0.21 -0.17 -0.39 -0.04 2.63 2.24 2kjpA6 MET 12 HG3 0.07 -0.02 -0.08 -0.04 2.56 2.49 2kjpA6 MET 12 HE3 -0.64 -0.04 -0.25 -0.04 2.10 1.12 2kjpA6 PRO 13 HA -0.00 0.13 0.38 -0.51 4.44 4.44 2kjpA6 PRO 13 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.22 2kjpA6 PRO 13 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 2kjpA6 PRO 13 HG2 -0.03 0.15 0.08 -0.04 2.03 2.19 2kjpA6 PRO 13 HG3 -0.02 0.07 0.07 -0.04 2.03 2.11 2kjpA6 PRO 13 HD2 -0.04 0.06 0.17 -0.04 3.68 3.83 2kjpA6 PRO 13 HD3 -0.04 0.15 0.19 -0.04 3.65 3.91 2kjpA6 ALA 14 H -0.01 0.06 -0.28 -0.55 8.40 7.62 2kjpA6 ALA 14 HA -0.00 -0.03 0.19 -0.75 4.34 3.75 2kjpA6 ALA 14 HB3 0.01 0.06 -0.06 -0.04 1.41 1.38 2kjpA6 LYS 15 H -0.01 -0.11 -1.11 -0.55 8.42 6.64 2kjpA6 LYS 15 HA -0.00 0.09 0.54 -0.75 4.32 4.20 2kjpA6 LYS 15 HB2 -0.00 0.13 0.07 -0.04 1.87 2.02 2kjpA6 LYS 15 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.73 2kjpA6 LYS 15 HG2 -0.00 0.00 -0.21 -0.04 1.46 1.20 2kjpA6 LYS 15 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 2kjpA6 LYS 15 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 2kjpA6 LYS 15 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 2kjpA6 LYS 15 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2kjpA6 LYS 15 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2kjpA6 GLY 16 H -0.00 0.18 0.12 -0.55 8.43 8.18 2kjpA6 GLY 16 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 2kjpA6 GLY 16 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 2kjpA6 LYS 17 H -0.00 0.08 -1.67 -0.55 8.42 6.27 2kjpA6 LYS 17 HA -0.00 0.05 0.28 -0.75 4.32 3.89 2kjpA6 LYS 17 HB2 -0.00 -0.02 -0.23 -0.04 1.87 1.58 2kjpA6 LYS 17 HB3 -0.00 -0.19 0.08 -0.04 1.79 1.64 2kjpA6 LYS 17 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.36 2kjpA6 LYS 17 HG3 -0.01 0.29 -0.09 -0.04 1.46 1.61 2kjpA6 LYS 17 HD2 -0.02 -0.16 -0.04 -0.04 1.69 1.43 2kjpA6 LYS 17 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2kjpA6 LYS 17 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.89 2kjpA6 LYS 17 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 2kjpA6 ILE 18 H -0.00 0.01 0.03 -0.55 8.25 7.74 2kjpA6 ILE 18 HA -0.02 0.03 0.33 -0.75 4.18 3.76 2kjpA6 ILE 18 HB -0.02 0.10 -0.00 -0.04 1.89 1.93 2kjpA6 ILE 18 HG12 0.00 -0.09 0.07 -0.04 1.49 1.43 2kjpA6 ILE 18 HG13 0.00 0.02 -0.11 -0.04 1.21 1.08 2kjpA6 ILE 18 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2kjpA6 ILE 18 HD13 0.02 0.01 -0.02 -0.04 0.88 0.84 2kjpA6 GLU 19 H -0.03 0.06 0.13 -0.55 8.60 8.21 2kjpA6 GLU 19 HA -0.01 0.21 0.69 -0.75 4.29 4.43 2kjpA6 GLU 19 HB2 -0.02 0.08 -0.07 -0.04 2.09 2.04 2kjpA6 GLU 19 HB3 -0.02 0.03 -0.05 -0.04 1.99 1.90 2kjpA6 GLU 19 HG2 -0.01 0.01 -0.00 -0.04 2.34 2.30 2kjpA6 GLU 19 HG3 -0.01 -0.15 0.10 -0.04 2.34 2.24 2kjpA6 VAL 20 H -0.01 0.17 0.06 -0.55 8.24 7.90 2kjpA6 VAL 20 HA -0.02 0.06 0.33 -0.75 4.13 3.75 2kjpA6 VAL 20 HB -0.00 0.00 0.15 -0.04 2.12 2.23 2kjpA6 VAL 20 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2kjpA6 VAL 20 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.88 2kjpA6 GLY 21 H -0.08 0.49 0.29 -0.55 8.43 8.58 2kjpA6 GLY 21 HA2 -0.20 0.11 0.40 -0.51 4.01 3.81 2kjpA6 GLY 21 HA3 -0.08 0.04 0.66 -0.51 4.01 4.12 2kjpA6 ASP 22 H -0.10 0.18 -0.45 -0.55 8.40 7.48 2kjpA6 ASP 22 HA -0.10 0.11 0.48 -0.75 4.63 4.37 2kjpA6 ASP 22 HB2 -0.06 -0.06 0.14 -0.04 2.71 2.68 2kjpA6 ASP 22 HB3 -0.06 0.03 0.04 -0.04 2.70 2.68 2kjpA6 LYS 23 H -0.08 0.21 0.30 -0.55 8.42 8.29 2kjpA6 LYS 23 HA -0.11 0.16 0.80 -0.75 4.32 4.42 2kjpA6 LYS 23 HB2 -0.04 -0.09 0.08 -0.04 1.87 1.79 2kjpA6 LYS 23 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 2kjpA6 LYS 23 HG2 -0.27 0.09 -0.07 -0.04 1.46 1.17 2kjpA6 LYS 23 HG3 -0.17 0.05 -0.08 -0.04 1.46 1.22 2kjpA6 LYS 23 HD2 0.10 0.03 0.01 -0.04 1.69 1.79 2kjpA6 LYS 23 HD3 0.14 0.02 0.00 -0.04 1.68 1.80 2kjpA6 LYS 23 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2kjpA6 LYS 23 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 2kjpA6 ILE 24 H -0.00 0.27 0.06 -0.55 8.25 8.03 2kjpA6 ILE 24 HA 0.00 0.26 0.89 -0.75 4.18 4.58 2kjpA6 ILE 24 HB 0.04 -0.01 -0.06 -0.04 1.89 1.82 2kjpA6 ILE 24 HG12 0.03 0.01 0.16 -0.04 1.49 1.66 2kjpA6 ILE 24 HG13 0.04 -0.01 -0.03 -0.04 1.21 1.17 2kjpA6 ILE 24 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 2kjpA6 ILE 24 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.70 2kjpA6 ILE 25 H 0.00 0.33 0.13 -0.55 8.25 8.16 2kjpA6 ILE 25 HA 0.01 0.07 0.41 -0.75 4.18 3.92 2kjpA6 ILE 25 HB -0.00 -0.03 0.02 -0.04 1.89 1.84 2kjpA6 ILE 25 HG12 -0.00 0.05 -0.12 -0.04 1.49 1.38 2kjpA6 ILE 25 HG13 -0.00 -0.01 -0.12 -0.04 1.21 1.03 2kjpA6 ILE 25 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2kjpA6 ILE 25 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 2kjpA6 SER 26 H 0.01 0.21 0.06 -0.55 8.46 8.19 2kjpA6 SER 26 HA 0.00 0.14 0.46 -0.75 4.49 4.34 2kjpA6 SER 26 HB2 -0.02 -0.12 -0.24 -0.04 3.95 3.53 2kjpA6 SER 26 HB3 -0.05 0.08 -0.34 -0.04 3.93 3.58 2kjpA6 ALA 27 H -0.00 0.96 0.24 -0.55 8.40 9.06 2kjpA6 ALA 27 HA 0.07 0.09 0.96 -0.75 4.34 4.70 2kjpA6 ALA 27 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 2kjpA6 ASP 28 H 0.06 0.54 0.28 -0.55 8.40 8.73 2kjpA6 ASP 28 HA 0.05 0.03 0.41 -0.75 4.63 4.37 2kjpA6 ASP 28 HB2 0.16 -0.03 -0.01 -0.04 2.71 2.80 2kjpA6 ASP 28 HB3 0.18 0.17 0.05 -0.04 2.70 3.06 2kjpA6 GLY 29 H 0.00 0.04 -0.44 -0.55 8.43 7.49 2kjpA6 GLY 29 HA2 -0.03 -0.02 0.18 -0.51 4.01 3.63 2kjpA6 GLY 29 HA3 -0.02 0.13 0.46 -0.51 4.01 4.08 2kjpA6 LYS 30 H -0.06 0.49 -0.62 -0.55 8.42 7.67 2kjpA6 LYS 30 HA -0.23 0.08 0.70 -0.75 4.32 4.12 2kjpA6 LYS 30 HB2 -0.25 0.11 0.11 -0.04 1.87 1.81 2kjpA6 LYS 30 HB3 -0.40 -0.01 0.01 -0.04 1.79 1.35 2kjpA6 LYS 30 HG2 -0.05 0.12 -0.06 -0.04 1.46 1.43 2kjpA6 LYS 30 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.30 2kjpA6 LYS 30 HD2 -0.13 -0.03 0.02 -0.04 1.69 1.52 2kjpA6 LYS 30 HD3 -0.09 0.02 -0.13 -0.04 1.68 1.45 2kjpA6 LYS 30 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2kjpA6 LYS 30 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2kjpA6 ASN 31 H -0.48 0.20 0.21 -0.55 8.53 7.91 2kjpA6 ASN 31 HA -0.19 0.14 0.85 -0.75 4.76 4.81 2kjpA6 ASN 31 HB2 -0.13 0.02 0.04 -0.04 2.88 2.77 2kjpA6 ASN 31 HB3 -0.14 0.06 -0.03 -0.04 2.79 2.64 2kjpA6 ASN 31 HD21 -0.09 0.03 -0.02 -0.04 7.03 6.91 2kjpA6 ASN 31 HD22 -0.11 -0.01 0.01 -0.04 7.74 7.58 2kjpA6 TYR 32 H -0.02 0.30 0.07 -0.55 8.29 8.09 2kjpA6 TYR 32 HA -0.03 0.06 0.71 -0.75 4.56 4.54 2kjpA6 TYR 32 HB2 -0.02 0.01 0.01 -0.04 3.06 3.01 2kjpA6 TYR 32 HB3 -0.02 -0.04 -0.00 -0.04 2.98 2.88 2kjpA6 TYR 32 HD2 -0.08 -0.05 -0.14 -0.04 7.15 6.85 2kjpA6 TYR 32 HE2 -0.34 0.02 -0.12 -0.04 6.85 6.38 2kjpA6 GLN 33 H 0.05 0.15 0.11 -0.55 8.47 8.23 2kjpA6 GLN 33 HA 0.03 0.14 0.46 -0.75 4.36 4.24 2kjpA6 GLN 33 HB2 0.03 -0.06 0.13 -0.04 2.15 2.21 2kjpA6 GLN 33 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2kjpA6 GLN 33 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.39 2kjpA6 GLN 33 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 2kjpA6 GLN 33 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 2kjpA6 GLN 33 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.65 2kjpA6 SER 34 H 0.08 0.03 -0.04 -0.55 8.46 7.98 2kjpA6 SER 34 HA 0.04 0.15 0.65 -0.75 4.49 4.58 2kjpA6 SER 34 HB2 0.03 -0.10 0.05 -0.04 3.95 3.89 2kjpA6 SER 34 HB3 0.03 0.11 0.09 -0.04 3.93 4.12 2kjpA6 ALA 35 H 0.03 0.24 0.21 -0.55 8.40 8.33 2kjpA6 ALA 35 HA 0.04 0.16 0.43 -0.75 4.34 4.22 2kjpA6 ALA 35 HB3 0.03 0.03 0.13 -0.04 1.41 1.57 2kjpA6 GLU 36 H 0.02 0.12 -0.10 -0.55 8.60 8.09 2kjpA6 GLU 36 HA 0.00 0.08 0.37 -0.75 4.29 3.99 2kjpA6 GLU 36 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 2kjpA6 GLU 36 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 2kjpA6 GLU 36 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2kjpA6 GLU 36 HG3 0.01 -0.09 0.09 -0.04 2.34 2.31 2kjpA6 LYS 37 H -0.00 0.10 -0.41 -0.55 8.42 7.55 2kjpA6 LYS 37 HA -0.08 0.10 0.39 -0.75 4.32 3.97 2kjpA6 LYS 37 HB2 0.03 0.12 0.07 -0.04 1.87 2.05 2kjpA6 LYS 37 HB3 -0.17 0.07 -0.03 -0.04 1.79 1.61 2kjpA6 LYS 37 HG2 0.08 0.00 0.03 -0.04 1.46 1.54 2kjpA6 LYS 37 HG3 0.01 0.07 0.02 -0.04 1.46 1.51 2kjpA6 LYS 37 HD2 0.00 -0.02 -0.15 -0.04 1.69 1.48 2kjpA6 LYS 37 HD3 0.02 -0.11 -0.01 -0.04 1.68 1.54 2kjpA6 LYS 37 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 2kjpA6 LYS 37 HE3 0.02 0.07 -0.02 -0.04 2.99 3.02 2kjpA6 LEU 38 H -0.07 0.25 -0.25 -0.55 8.37 7.76 2kjpA6 LEU 38 HA -0.31 0.07 0.38 -0.75 4.35 3.74 2kjpA6 LEU 38 HB2 0.06 0.05 0.05 -0.04 1.64 1.76 2kjpA6 LEU 38 HB3 0.02 0.06 0.15 -0.04 1.64 1.83 2kjpA6 LEU 38 HG 0.05 -0.02 -0.26 -0.04 1.64 1.37 2kjpA6 LEU 38 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.97 2kjpA6 LEU 38 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.79 2kjpA6 ILE 39 H -0.02 0.56 -0.09 -0.55 8.25 8.15 2kjpA6 ILE 39 HA 0.01 0.03 0.43 -0.75 4.18 3.90 2kjpA6 ILE 39 HB -0.00 0.08 0.16 -0.04 1.89 2.08 2kjpA6 ILE 39 HG12 0.02 0.02 0.08 -0.04 1.49 1.57 2kjpA6 ILE 39 HG13 0.01 0.12 0.07 -0.04 1.21 1.37 2kjpA6 ILE 39 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2kjpA6 ILE 39 HD13 0.02 -0.05 -0.04 -0.04 0.88 0.77 2kjpA6 ASP 40 H -0.04 0.54 -0.13 -0.55 8.40 8.22 2kjpA6 ASP 40 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 2kjpA6 ASP 40 HB2 -0.05 0.08 0.13 -0.04 2.71 2.83 2kjpA6 ASP 40 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 2kjpA6 TYR 41 H -0.03 0.41 -0.36 -0.55 8.29 7.76 2kjpA6 TYR 41 HA -0.11 0.02 0.35 -0.75 4.56 4.07 2kjpA6 TYR 41 HB2 -0.47 0.01 0.08 -0.04 3.06 2.64 2kjpA6 TYR 41 HB3 -0.22 0.13 0.14 -0.04 2.98 2.99 2kjpA6 TYR 41 HD2 -0.02 -0.02 -0.06 -0.04 7.15 7.02 2kjpA6 TYR 41 HE2 0.06 -0.05 -0.07 -0.04 6.85 6.75 2kjpA6 ILE 42 H 0.00 0.35 -0.25 -0.55 8.25 7.80 2kjpA6 ILE 42 HA -0.17 0.06 0.38 -0.75 4.18 3.69 2kjpA6 ILE 42 HB -0.02 0.09 0.14 -0.04 1.89 2.06 2kjpA6 ILE 42 HG12 0.05 0.30 0.12 -0.04 1.49 1.92 2kjpA6 ILE 42 HG13 0.03 -0.08 0.02 -0.04 1.21 1.13 2kjpA6 ILE 42 HG23 -0.04 -0.05 -0.12 -0.04 0.93 0.68 2kjpA6 ILE 42 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 2kjpA6 SER 43 H -0.05 0.36 -0.21 -0.55 8.46 8.01 2kjpA6 SER 43 HA -0.04 -0.00 0.29 -0.75 4.49 3.98 2kjpA6 SER 43 HB2 -0.07 0.14 0.00 -0.04 3.95 3.99 2kjpA6 SER 43 HB3 -0.10 0.16 -0.23 -0.04 3.93 3.72 2kjpA6 SER 44 H -0.04 0.03 -0.56 -0.55 8.46 7.34 2kjpA6 SER 44 HA -0.02 -0.05 0.14 -0.75 4.49 3.80 2kjpA6 SER 44 HB2 -0.01 -0.08 -0.22 -0.04 3.95 3.61 2kjpA6 SER 44 HB3 -0.02 0.20 0.09 -0.04 3.93 4.15 2kjpA6 LYS 45 H -0.07 0.49 -0.70 -0.55 8.42 7.59 2kjpA6 LYS 45 HA -0.05 0.10 0.36 -0.75 4.32 3.97 2kjpA6 LYS 45 HB2 -0.10 0.10 0.18 -0.04 1.87 2.00 2kjpA6 LYS 45 HB3 -0.07 -0.11 0.14 -0.04 1.79 1.70 2kjpA6 LYS 45 HG2 -0.07 0.10 -0.01 -0.04 1.46 1.44 2kjpA6 LYS 45 HG3 -0.11 -0.00 0.04 -0.04 1.46 1.35 2kjpA6 LYS 45 HD2 -0.06 -0.07 0.02 -0.04 1.69 1.53 2kjpA6 LYS 45 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.62 2kjpA6 LYS 45 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 2kjpA6 LYS 45 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 2kjpA6 LYS 46 H -0.05 0.96 0.13 -0.55 8.42 8.90 2kjpA6 LYS 46 HA -0.06 0.03 0.64 -0.75 4.32 4.18 2kjpA6 LYS 46 HB2 -0.09 0.06 -0.05 -0.04 1.87 1.76 2kjpA6 LYS 46 HB3 -0.10 0.01 -0.05 -0.04 1.79 1.61 2kjpA6 LYS 46 HG2 -0.07 -0.04 -0.14 -0.04 1.46 1.18 2kjpA6 LYS 46 HG3 -0.06 -0.06 -0.43 -0.04 1.46 0.87 2kjpA6 LYS 46 HD2 -0.11 -0.08 -0.07 -0.04 1.69 1.39 2kjpA6 LYS 46 HD3 -0.16 0.14 0.11 -0.04 1.68 1.73 2kjpA6 LYS 46 HE2 -0.04 -0.10 0.06 -0.04 2.99 2.87 2kjpA6 LYS 46 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2kjpA6 ALA 47 H -0.06 -0.00 -0.18 -0.55 8.40 7.62 2kjpA6 ALA 47 HA -0.05 0.04 0.22 -0.75 4.34 3.80 2kjpA6 ALA 47 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 2kjpA6 GLY 48 H -0.03 0.18 0.02 -0.55 8.43 8.05 2kjpA6 GLY 48 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 2kjpA6 GLY 48 HA3 -0.02 0.19 0.66 -0.51 4.01 4.33 2kjpA6 ASP 49 H -0.03 0.22 -0.58 -0.55 8.40 7.46 2kjpA6 ASP 49 HA -0.02 0.05 0.43 -0.75 4.63 4.33 2kjpA6 ASP 49 HB2 -0.04 0.13 -0.02 -0.04 2.71 2.73 2kjpA6 ASP 49 HB3 -0.04 0.02 0.04 -0.04 2.70 2.68 2kjpA6 LYS 50 H -0.02 0.22 0.24 -0.55 8.42 8.31 2kjpA6 LYS 50 HA -0.01 0.08 0.90 -0.75 4.32 4.53 2kjpA6 LYS 50 HB2 -0.01 0.06 -0.05 -0.04 1.87 1.83 2kjpA6 LYS 50 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 2kjpA6 LYS 50 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.27 2kjpA6 LYS 50 HG3 -0.01 0.23 0.17 -0.04 1.46 1.81 2kjpA6 LYS 50 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.51 2kjpA6 LYS 50 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 2kjpA6 LYS 50 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.93 2kjpA6 LYS 50 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 2kjpA6 VAL 51 H 0.00 0.36 0.27 -0.55 8.24 8.32 2kjpA6 VAL 51 HA 0.02 0.09 0.55 -0.75 4.13 4.03 2kjpA6 VAL 51 HB 0.01 0.13 -0.34 -0.04 2.12 1.89 2kjpA6 VAL 51 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 2kjpA6 VAL 51 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 2kjpA6 THR 52 H 0.04 0.16 0.17 -0.55 8.28 8.09 2kjpA6 THR 52 HA 0.02 0.20 0.84 -0.75 4.39 4.69 2kjpA6 THR 52 HB 0.02 -0.07 0.15 -0.04 4.32 4.39 2kjpA6 THR 52 HG23 0.01 0.01 -0.13 -0.04 1.22 1.08 2kjpA6 LEU 53 H 0.02 0.31 0.21 -0.55 8.37 8.36 2kjpA6 LEU 53 HA 0.03 0.07 0.94 -0.75 4.35 4.65 2kjpA6 LEU 53 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 2kjpA6 LEU 53 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 2kjpA6 LEU 53 HG 0.03 0.01 -0.26 -0.04 1.64 1.38 2kjpA6 LEU 53 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 2kjpA6 LEU 53 HD23 0.06 0.02 -0.13 -0.04 0.89 0.80 2kjpA6 LYS 54 H 0.02 0.33 0.24 -0.55 8.42 8.46 2kjpA6 LYS 54 HA 0.00 0.11 0.68 -0.75 4.32 4.37 2kjpA6 LYS 54 HB2 0.00 -0.07 0.20 -0.04 1.87 1.96 2kjpA6 LYS 54 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 2kjpA6 LYS 54 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 2kjpA6 LYS 54 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.28 2kjpA6 LYS 54 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 2kjpA6 LYS 54 HD3 -0.00 0.03 -0.08 -0.04 1.68 1.59 2kjpA6 LYS 54 HE2 -0.00 0.03 -0.09 -0.04 2.99 2.89 2kjpA6 LYS 54 HE3 -0.00 -0.07 -0.11 -0.04 2.99 2.77 2kjpA6 ILE 55 H -0.00 0.23 0.26 -0.55 8.25 8.19 2kjpA6 ILE 55 HA -0.01 0.23 0.93 -0.75 4.18 4.57 2kjpA6 ILE 55 HB -0.01 0.05 0.09 -0.04 1.89 1.98 2kjpA6 ILE 55 HG12 -0.00 0.06 -0.26 -0.04 1.49 1.25 2kjpA6 ILE 55 HG13 -0.01 0.23 -0.21 -0.04 1.21 1.19 2kjpA6 ILE 55 HG23 -0.02 0.02 -0.10 -0.04 0.93 0.79 2kjpA6 ILE 55 HD13 -0.00 -0.01 -0.31 -0.04 0.88 0.51 2kjpA6 GLU 56 H -0.02 0.37 0.26 -0.55 8.60 8.67 2kjpA6 GLU 56 HA -0.01 0.13 0.74 -0.75 4.29 4.40 2kjpA6 GLU 56 HB2 -0.01 0.01 -0.07 -0.04 2.09 1.98 2kjpA6 GLU 56 HB3 -0.02 0.00 0.15 -0.04 1.99 2.08 2kjpA6 GLU 56 HG2 -0.01 -0.12 -0.24 -0.04 2.34 1.93 2kjpA6 GLU 56 HG3 -0.01 -0.00 -0.10 -0.04 2.34 2.20 2kjpA6 ARG 57 H -0.01 0.39 0.06 -0.55 8.46 8.35 2kjpA6 ARG 57 HA -0.02 0.11 0.81 -0.75 4.34 4.48 2kjpA6 ARG 57 HB2 -0.01 0.14 0.13 -0.04 1.90 2.12 2kjpA6 ARG 57 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 2kjpA6 ARG 57 HG2 -0.02 0.03 -0.11 -0.04 1.67 1.52 2kjpA6 ARG 57 HG3 -0.02 -0.09 -0.53 -0.04 1.67 0.99 2kjpA6 ARG 57 HD2 -0.01 0.04 -0.10 -0.04 3.22 3.11 2kjpA6 ARG 57 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 2kjpA6 GLU 58 H -0.01 0.21 0.07 -0.55 8.60 8.32 2kjpA6 GLU 58 HA -0.00 0.04 0.31 -0.75 4.29 3.89 2kjpA6 GLU 58 HB2 -0.00 0.15 -0.14 -0.04 2.09 2.06 2kjpA6 GLU 58 HB3 -0.00 0.02 0.17 -0.04 1.99 2.14 2kjpA6 GLU 58 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 2kjpA6 GLU 58 HG3 -0.00 -0.06 -0.08 -0.04 2.34 2.15 2kjpA6 GLU 59 H -0.00 0.01 -0.32 -0.55 8.60 7.73 2kjpA6 GLU 59 HA -0.00 -0.04 0.19 -0.75 4.29 3.69 2kjpA6 GLU 59 HB2 0.00 0.24 0.05 -0.04 2.09 2.34 2kjpA6 GLU 59 HB3 0.00 -0.02 0.19 -0.04 1.99 2.12 2kjpA6 GLU 59 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 2kjpA6 GLU 59 HG3 0.00 -0.02 -0.03 -0.04 2.34 2.26 2kjpA6 LYS 60 H -0.00 0.03 -0.38 -0.55 8.42 7.52 2kjpA6 LYS 60 HA -0.00 0.08 0.81 -0.75 4.32 4.45 2kjpA6 LYS 60 HB2 -0.00 0.10 0.12 -0.04 1.87 2.04 2kjpA6 LYS 60 HB3 -0.00 -0.01 -0.01 -0.04 1.79 1.72 2kjpA6 LYS 60 HG2 -0.00 0.17 -0.48 -0.04 1.46 1.10 2kjpA6 LYS 60 HG3 -0.00 -0.07 -0.05 -0.04 1.46 1.30 2kjpA6 LYS 60 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.61 2kjpA6 LYS 60 HD3 -0.00 0.13 0.11 -0.04 1.68 1.88 2kjpA6 LYS 60 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2kjpA6 LYS 60 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 2kjpA6 GLU 61 H -0.00 0.15 0.11 -0.55 8.60 8.32 2kjpA6 GLU 61 HA -0.00 0.32 0.78 -0.75 4.29 4.62 2kjpA6 GLU 61 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2kjpA6 GLU 61 HB3 -0.00 -0.01 0.02 -0.04 1.99 1.96 2kjpA6 GLU 61 HG2 -0.00 0.07 -0.05 -0.04 2.34 2.31 2kjpA6 GLU 61 HG3 -0.00 -0.06 -0.06 -0.04 2.34 2.18 2kjpA6 LYS 62 H -0.00 0.30 0.21 -0.55 8.42 8.37 2kjpA6 LYS 62 HA -0.00 0.10 0.80 -0.75 4.32 4.46 2kjpA6 LYS 62 HB2 -0.00 0.02 0.10 -0.04 1.87 1.95 2kjpA6 LYS 62 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.72 2kjpA6 LYS 62 HG2 -0.00 0.05 -0.12 -0.04 1.46 1.35 2kjpA6 LYS 62 HG3 -0.00 0.01 -0.59 -0.04 1.46 0.84 2kjpA6 LYS 62 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 2kjpA6 LYS 62 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.56 2kjpA6 LYS 62 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 2kjpA6 LYS 62 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.87 2kjpA6 ARG 63 H -0.00 0.17 0.09 -0.55 8.46 8.16 2kjpA6 ARG 63 HA 0.00 0.12 0.69 -0.75 4.34 4.39 2kjpA6 ARG 63 HB2 0.00 0.01 0.15 -0.04 1.90 2.01 2kjpA6 ARG 63 HB3 0.00 0.01 -0.02 -0.04 1.80 1.74 2kjpA6 ARG 63 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 2kjpA6 ARG 63 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.53 2kjpA6 ARG 63 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 2kjpA6 ARG 63 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2kjpA6 VAL 64 H 0.00 0.30 0.23 -0.55 8.24 8.22 2kjpA6 VAL 64 HA -0.00 0.10 0.79 -0.75 4.13 4.26 2kjpA6 VAL 64 HB -0.00 0.06 0.02 -0.04 2.12 2.15 2kjpA6 VAL 64 HG13 -0.00 0.00 -0.17 -0.04 0.97 0.76 2kjpA6 VAL 64 HG23 -0.00 0.01 -0.31 -0.04 0.95 0.61 2kjpA6 THR 65 H -0.00 0.16 0.10 -0.55 8.28 8.00 2kjpA6 THR 65 HA 0.00 0.10 0.72 -0.75 4.39 4.46 2kjpA6 THR 65 HB -0.00 -0.00 0.15 -0.04 4.32 4.43 2kjpA6 THR 65 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 2kjpA6 LEU 66 H -0.00 0.28 0.27 -0.55 8.37 8.36 2kjpA6 LEU 66 HA -0.01 0.13 0.78 -0.75 4.35 4.50 2kjpA6 LEU 66 HB2 -0.01 0.03 -0.15 -0.04 1.64 1.47 2kjpA6 LEU 66 HB3 -0.01 -0.02 -0.12 -0.04 1.64 1.46 2kjpA6 LEU 66 HG -0.01 0.14 0.02 -0.04 1.64 1.75 2kjpA6 LEU 66 HD13 -0.01 0.03 0.11 -0.04 0.93 1.02 2kjpA6 LEU 66 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2kjpA6 THR 67 H -0.01 0.17 0.17 -0.55 8.28 8.06 2kjpA6 THR 67 HA -0.02 0.12 0.88 -0.75 4.39 4.63 2kjpA6 THR 67 HB -0.02 -0.01 0.16 -0.04 4.32 4.41 2kjpA6 THR 67 HG23 -0.02 0.07 -0.00 -0.04 1.22 1.22 2kjpA6 LEU 68 H -0.03 0.34 0.24 -0.55 8.37 8.38 2kjpA6 LEU 68 HA -0.05 0.04 0.40 -0.75 4.35 3.99 2kjpA6 LEU 68 HB2 -0.05 0.02 0.16 -0.04 1.64 1.73 2kjpA6 LEU 68 HB3 -0.07 -0.04 0.18 -0.04 1.64 1.68 2kjpA6 LEU 68 HG -0.04 -0.04 0.01 -0.04 1.64 1.54 2kjpA6 LEU 68 HD13 -0.02 0.05 -0.00 -0.04 0.93 0.92 2kjpA6 LEU 68 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.72 2kjpA6 LYS 69 H -0.10 0.20 0.26 -0.55 8.42 8.23 2kjpA6 LYS 69 HA -0.09 0.14 0.68 -0.75 4.32 4.29 2kjpA6 LYS 69 HB2 -0.09 -0.07 -0.00 -0.04 1.87 1.67 2kjpA6 LYS 69 HB3 -0.13 0.04 0.04 -0.04 1.79 1.70 2kjpA6 LYS 69 HG2 -0.05 0.23 0.07 -0.04 1.46 1.67 2kjpA6 LYS 69 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 2kjpA6 LYS 69 HD2 -0.05 0.06 0.10 -0.04 1.69 1.76 2kjpA6 LYS 69 HD3 -0.06 -0.06 0.19 -0.04 1.68 1.71 2kjpA6 LYS 69 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.95 2kjpA6 LYS 69 HE3 -0.03 0.01 0.06 -0.04 2.99 3.00 2kjpA6 GLN 70 H -0.13 0.25 0.16 -0.55 8.47 8.21 2kjpA6 GLN 70 HA -0.40 -0.00 0.87 -0.75 4.36 4.08 2kjpA6 GLN 70 HB2 -0.08 0.24 0.00 -0.04 2.15 2.27 2kjpA6 GLN 70 HB3 -0.10 0.00 -0.23 -0.04 2.02 1.65 2kjpA6 GLN 70 HG2 -0.04 0.05 -0.25 -0.04 2.40 2.12 2kjpA6 GLN 70 HG3 -0.04 0.10 -0.06 -0.04 2.39 2.35 2kjpA6 GLN 70 HE21 -0.03 0.04 0.04 -0.04 6.97 6.98 2kjpA6 GLN 70 HE22 -0.04 -0.02 0.09 -0.04 7.69 7.68 2kjpA6 PHE 71 H -0.69 0.06 0.17 -0.55 8.34 7.33 2kjpA6 PHE 71 HA -0.00 0.12 0.39 -0.75 4.62 4.37 2kjpA6 PHE 71 HB2 -0.01 0.11 0.15 -0.04 3.15 3.36 2kjpA6 PHE 71 HB3 -0.00 -0.03 0.03 -0.04 3.06 3.01 2kjpA6 PHE 71 HD2 -0.01 0.11 0.00 -0.04 7.28 7.35 2kjpA6 PHE 71 HE2 -0.00 0.03 -0.07 -0.04 7.38 7.30 2kjpA6 PHE 71 HZ -0.00 -0.03 -0.05 -0.04 7.32 7.20 2kjpA6 PRO 72 HA 0.03 0.10 0.34 -0.51 4.44 4.39 2kjpA6 PRO 72 HB2 0.04 -0.07 0.11 -0.04 2.28 2.32 2kjpA6 PRO 72 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2kjpA6 PRO 72 HG2 0.04 0.02 0.13 -0.04 2.03 2.17 2kjpA6 PRO 72 HG3 0.02 0.06 0.16 -0.04 2.03 2.22 2kjpA6 PRO 72 HD2 0.11 0.02 0.26 -0.04 3.68 4.04 2kjpA6 PRO 72 HD3 0.04 0.28 0.34 -0.04 3.65 4.26 2kjpA6 ASP 73 H 0.07 0.10 -0.15 -0.55 8.40 7.87 2kjpA6 ASP 73 HA 0.03 0.05 0.35 -0.75 4.63 4.30 2kjpA6 ASP 73 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 2kjpA6 ASP 73 HB3 0.02 -0.02 0.09 -0.04 2.70 2.76 2kjpA6 GLU 74 H 0.09 0.42 -1.11 -0.55 8.60 7.45 2kjpA6 GLU 74 HA 0.04 0.06 0.76 -0.75 4.29 4.39 2kjpA6 GLU 74 HB2 0.16 0.07 0.17 -0.04 2.09 2.45 2kjpA6 GLU 74 HB3 0.06 -0.10 0.13 -0.04 1.99 2.04 2kjpA6 GLU 74 HG2 0.02 0.13 -0.14 -0.04 2.34 2.31 2kjpA6 GLU 74 HG3 0.04 -0.15 -0.50 -0.04 2.34 1.68 2kjpA6 PRO 75 HA 0.01 0.14 0.47 -0.51 4.44 4.55 2kjpA6 PRO 75 HB2 0.00 -0.01 0.05 -0.04 2.28 2.29 2kjpA6 PRO 75 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2kjpA6 PRO 75 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 2kjpA6 PRO 75 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 2kjpA6 PRO 75 HD2 0.02 0.02 0.13 -0.04 3.68 3.81 2kjpA6 PRO 75 HD3 0.02 0.33 -0.01 -0.04 3.65 3.96 2kjpA6 ASP 76 H 0.02 0.06 -0.26 -0.55 8.40 7.67 2kjpA6 ASP 76 HA 0.00 0.14 0.61 -0.75 4.63 4.63 2kjpA6 ASP 76 HB2 0.01 -0.02 0.02 -0.04 2.71 2.67 2kjpA6 ASP 76 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 2kjpA6 ARG 77 H 0.03 0.17 -0.29 -0.55 8.46 7.82 2kjpA6 ARG 77 HA 0.02 0.14 0.76 -0.75 4.34 4.51 2kjpA6 ARG 77 HB2 0.05 -0.04 0.01 -0.04 1.90 1.88 2kjpA6 ARG 77 HB3 0.05 0.04 -0.00 -0.04 1.80 1.84 2kjpA6 ARG 77 HG2 0.01 0.10 -0.07 -0.04 1.67 1.66 2kjpA6 ARG 77 HG3 0.01 -0.13 -0.47 -0.04 1.67 1.05 2kjpA6 ARG 77 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2kjpA6 ARG 77 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 2kjpA6 ALA 78 H 0.04 0.23 0.19 -0.55 8.40 8.31 2kjpA6 ALA 78 HA 0.08 0.03 0.84 -0.75 4.34 4.53 2kjpA6 ALA 78 HB3 -0.07 0.05 0.01 -0.04 1.41 1.36 2kjpA6 GLY 79 H -0.13 0.03 0.20 -0.55 8.43 7.99 2kjpA6 GLY 79 HA2 0.16 -0.01 0.37 -0.51 4.01 4.02 2kjpA6 GLY 79 HA3 0.06 0.06 0.42 -0.51 4.01 4.04 2kjpA6 ILE 80 H 0.10 0.20 0.20 -0.55 8.25 8.21 2kjpA6 ILE 80 HA 0.06 0.15 0.54 -0.75 4.18 4.17 2kjpA6 ILE 80 HB 0.05 0.10 -0.24 -0.04 1.89 1.76 2kjpA6 ILE 80 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 2kjpA6 ILE 80 HG13 0.01 0.06 -0.13 -0.04 1.21 1.11 2kjpA6 ILE 80 HG23 0.08 -0.03 -0.08 -0.04 0.93 0.86 2kjpA6 ILE 80 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 2kjpA6 GLY 81 H 0.02 0.23 -0.05 -0.55 8.43 8.08 2kjpA6 GLY 81 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 2kjpA6 GLY 81 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 2kjpA6 VAL 82 H 0.01 0.10 0.08 -0.55 8.24 7.88 2kjpA6 VAL 82 HA 0.00 0.02 0.48 -0.75 4.13 3.88 2kjpA6 VAL 82 HB -0.00 0.01 0.08 -0.04 2.12 2.16 2kjpA6 VAL 82 HG13 -0.00 0.07 -0.04 -0.04 0.97 0.95 2kjpA6 VAL 82 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 2kjpA6 SER 83 H -0.00 0.07 0.18 -0.55 8.46 8.16 2kjpA6 SER 83 HA -0.01 0.04 0.42 -0.75 4.49 4.19 2kjpA6 SER 83 HB2 -0.00 0.01 0.12 -0.04 3.95 4.04 2kjpA6 SER 83 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.92 2kjpA6 LEU 84 H -0.02 0.09 0.16 -0.55 8.37 8.05 2kjpA6 LEU 84 HA -0.03 0.09 0.45 -0.75 4.35 4.11 2kjpA6 LEU 84 HB2 -0.04 0.03 0.16 -0.04 1.64 1.75 2kjpA6 LEU 84 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.57 2kjpA6 LEU 84 HG -0.02 0.03 0.04 -0.04 1.64 1.65 2kjpA6 LEU 84 HD13 -0.02 0.03 0.02 -0.04 0.93 0.91 2kjpA6 LEU 84 HD23 -0.03 0.01 0.02 -0.04 0.89 0.85 2kjpA6 GLU 85 H -0.07 0.16 0.13 -0.55 8.60 8.27 2kjpA6 GLU 85 HA -0.19 0.14 0.37 -0.75 4.29 3.86 2kjpA6 GLU 85 HB2 -0.11 -0.01 0.08 -0.04 2.09 2.00 2kjpA6 GLU 85 HB3 -0.22 0.00 0.16 -0.04 1.99 1.90 2kjpA6 GLU 85 HG2 -0.06 0.03 -0.00 -0.04 2.34 2.27 2kjpA6 GLU 85 HG3 -0.05 0.02 0.06 -0.04 2.34 2.33 2kjpA6 HIS 86 H -0.07 -0.01 -1.11 -0.55 8.41 6.68 2kjpA6 HIS 86 HA -0.22 0.00 0.33 -0.75 4.63 4.00 2kjpA6 HIS 86 HB2 -0.13 -0.06 0.02 -0.04 3.26 3.05 2kjpA6 HIS 86 HB3 -0.20 0.02 0.06 -0.04 3.20 3.03 2kjpA6 HIS 86 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.80 2kjpA6 HIS 86 HE1 -0.23 -0.09 -0.06 -0.04 7.75 7.33 2kjpA6 HIS 87 H -0.49 0.11 0.28 -0.55 8.41 7.77 2kjpA6 HIS 87 HA -0.19 0.01 0.42 -0.75 4.63 4.12 2kjpA6 HIS 87 HB2 -0.24 -0.05 0.09 -0.04 3.26 3.02 2kjpA6 HIS 87 HB3 -0.13 0.07 0.03 -0.04 3.20 3.13 2kjpA6 HIS 87 HD2 -0.12 -0.07 0.09 -0.04 6.97 6.82 2kjpA6 HIS 87 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.64 2kjpA6 HIS 88 H 0.03 0.08 0.17 -0.55 8.41 8.15 2kjpA6 HIS 88 HA -0.06 0.01 0.46 -0.75 4.63 4.28 2kjpA6 HIS 88 HB2 0.04 0.12 0.10 -0.04 3.26 3.49 2kjpA6 HIS 88 HB3 0.07 -0.11 0.07 -0.04 3.20 3.19 2kjpA6 HIS 88 HD2 0.07 -0.04 0.02 -0.04 6.97 6.97 2kjpA6 HIS 88 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2kjpA6 HIS 89 H -0.02 0.07 0.17 -0.55 8.41 8.09 2kjpA6 HIS 89 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2kjpA6 HIS 89 HB2 0.07 -0.07 0.11 -0.04 3.26 3.33 2kjpA6 HIS 89 HB3 0.01 -0.00 0.03 -0.04 3.20 3.20 2kjpA6 HIS 89 HD2 0.11 -0.03 0.07 -0.04 6.97 7.08 2kjpA6 HIS 89 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 2kjpA6 HIS 90 H 0.24 -0.06 -0.14 -0.55 8.41 7.91 2kjpA6 HIS 90 HA -0.07 -0.01 0.38 -0.75 4.63 4.19 2kjpA6 HIS 90 HB2 0.06 -0.05 0.07 -0.04 3.26 3.29 2kjpA6 HIS 90 HB3 0.04 0.03 -0.02 -0.04 3.20 3.21 2kjpA6 HIS 90 HD2 0.03 0.08 -0.13 -0.04 6.97 6.91 2kjpA6 HIS 90 HE1 0.12 -0.01 0.01 -0.04 7.75 7.84 2kjpA6 HIS 91 H -0.92 -0.00 0.06 -0.55 8.41 7.01 2kjpA6 HIS 91 HA -0.14 0.17 0.20 -0.75 4.63 4.10 2kjpA6 HIS 91 HB2 -0.43 -0.02 0.08 -0.04 3.26 2.85 2kjpA6 HIS 91 HB3 -0.16 0.02 0.07 -0.04 3.20 3.09 2kjpA6 HIS 91 HD2 -0.07 0.02 0.01 -0.04 6.97 6.88 2kjpA6 HIS 91 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70