============================================================================= 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 -1.652 -13.048 2.089 -99.200 -91.000 TYR 32 0.840 8.624 -4.465 6.532 -99.200 -91.000 TYR 41 0.840 8.782 0.442 6.771 -99.200 -91.000 PHE 71 1.000 -9.324 6.250 3.511 -99.200 -91.000 HIS 86 0.900 -23.368 -0.505 9.906 -99.200 -91.000 HIS 87 0.900 -22.607 2.126 5.980 -99.200 -91.000 HIS 88 0.900 -29.431 -1.593 4.485 -99.200 -91.000 HIS 89 0.900 -23.761 -4.337 -3.569 -99.200 -91.000 HIS 90 0.900 -25.448 2.255 -1.881 -99.200 -91.000 HIS 91 0.900 -28.345 -4.674 -8.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kjpA21 ASN 1 HA 0.06 0.15 0.25 -0.75 4.76 4.47 2kjpA21 ASN 1 HB2 0.03 0.03 0.07 -0.04 2.88 2.97 2kjpA21 ASN 1 HB3 0.02 -0.12 0.08 -0.04 2.79 2.73 2kjpA21 ASN 1 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 2kjpA21 ASN 1 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 2kjpA21 GLY 2 H 0.00 0.14 0.07 -0.55 8.43 8.10 2kjpA21 GLY 2 HA2 -0.01 0.09 0.32 -0.51 4.01 3.89 2kjpA21 GLY 2 HA3 -0.03 -0.00 0.27 -0.51 4.01 3.74 2kjpA21 ILE 3 H -0.05 0.07 -0.12 -0.55 8.25 7.59 2kjpA21 ILE 3 HA -0.24 0.10 0.43 -0.75 4.18 3.72 2kjpA21 ILE 3 HB -0.50 0.04 0.05 -0.04 1.89 1.43 2kjpA21 ILE 3 HG12 -0.01 -0.10 0.06 -0.04 1.49 1.40 2kjpA21 ILE 3 HG13 0.03 0.11 -0.11 -0.04 1.21 1.19 2kjpA21 ILE 3 HG23 -0.07 -0.01 0.01 -0.04 0.93 0.82 2kjpA21 ILE 3 HD13 0.12 -0.00 0.01 -0.04 0.88 0.97 2kjpA21 TYR 4 H -0.01 0.11 -0.78 -0.55 8.29 7.06 2kjpA21 TYR 4 HA 0.02 0.19 0.59 -0.75 4.56 4.61 2kjpA21 TYR 4 HB2 0.01 -0.06 0.00 -0.04 3.06 2.98 2kjpA21 TYR 4 HB3 0.01 0.02 -0.08 -0.04 2.98 2.89 2kjpA21 TYR 4 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 2kjpA21 TYR 4 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.74 2kjpA21 ALA 5 H 0.09 0.24 -0.02 -0.55 8.40 8.17 2kjpA21 ALA 5 HA 0.06 0.14 0.50 -0.75 4.34 4.29 2kjpA21 ALA 5 HB3 0.05 -0.02 -0.10 -0.04 1.41 1.30 2kjpA21 SER 6 H 0.06 0.22 0.28 -0.55 8.46 8.47 2kjpA21 SER 6 HA 0.05 0.11 0.58 -0.75 4.49 4.48 2kjpA21 SER 6 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 2kjpA21 SER 6 HB3 0.05 0.07 0.10 -0.04 3.93 4.11 2kjpA21 SER 7 H 0.04 0.14 0.02 -0.55 8.46 8.12 2kjpA21 SER 7 HA 0.04 0.11 0.47 -0.75 4.49 4.35 2kjpA21 SER 7 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 2kjpA21 SER 7 HB3 0.03 0.16 -0.14 -0.04 3.93 3.94 2kjpA21 VAL 8 H 0.04 0.27 0.20 -0.55 8.24 8.21 2kjpA21 VAL 8 HA 0.07 0.09 0.66 -0.75 4.13 4.20 2kjpA21 VAL 8 HB 0.06 0.04 -0.00 -0.04 2.12 2.17 2kjpA21 VAL 8 HG13 0.09 0.02 -0.01 -0.04 0.97 1.03 2kjpA21 VAL 8 HG23 0.05 -0.02 -0.26 -0.04 0.95 0.68 2kjpA21 VAL 9 H 0.15 0.18 0.19 -0.55 8.24 8.20 2kjpA21 VAL 9 HA 0.04 0.08 0.85 -0.75 4.13 4.35 2kjpA21 VAL 9 HB 0.02 0.01 0.16 -0.04 2.12 2.28 2kjpA21 VAL 9 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.76 2kjpA21 VAL 9 HG23 -0.15 0.00 -0.00 -0.04 0.95 0.76 2kjpA21 GLU 10 H 0.06 0.10 0.12 -0.55 8.60 8.33 2kjpA21 GLU 10 HA 0.08 0.11 0.39 -0.75 4.29 4.11 2kjpA21 GLU 10 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 2kjpA21 GLU 10 HB3 0.04 0.02 0.20 -0.04 1.99 2.22 2kjpA21 GLU 10 HG2 0.03 0.07 0.09 -0.04 2.34 2.49 2kjpA21 GLU 10 HG3 0.04 -0.07 0.17 -0.04 2.34 2.44 2kjpA21 ASN 11 H 0.05 0.14 0.14 -0.55 8.53 8.31 2kjpA21 ASN 11 HA 0.05 0.03 0.31 -0.75 4.76 4.39 2kjpA21 ASN 11 HB2 0.22 0.22 -0.00 -0.04 2.88 3.28 2kjpA21 ASN 11 HB3 0.10 0.00 0.18 -0.04 2.79 3.03 2kjpA21 ASN 11 HD21 0.11 0.06 -0.22 -0.04 7.03 6.94 2kjpA21 ASN 11 HD22 0.02 -0.01 -0.10 -0.04 7.74 7.62 2kjpA21 MET 12 H 0.04 -0.05 -0.41 -0.55 8.47 7.50 2kjpA21 MET 12 HA -0.03 0.24 0.74 -0.75 4.52 4.71 2kjpA21 MET 12 HB2 -0.02 -0.09 0.01 -0.04 2.15 2.01 2kjpA21 MET 12 HB3 -0.06 0.09 -0.04 -0.04 2.03 1.99 2kjpA21 MET 12 HG2 0.07 0.33 -0.05 -0.04 2.63 2.94 2kjpA21 MET 12 HG3 0.03 -0.14 -0.03 -0.04 2.56 2.38 2kjpA21 MET 12 HE3 0.00 0.02 0.01 -0.04 2.10 2.10 2kjpA21 PRO 13 HA -0.01 0.11 0.31 -0.51 4.44 4.34 2kjpA21 PRO 13 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.21 2kjpA21 PRO 13 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2kjpA21 PRO 13 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.96 2kjpA21 PRO 13 HG3 -0.03 0.31 0.07 -0.04 2.03 2.34 2kjpA21 PRO 13 HD2 -0.05 0.08 0.17 -0.04 3.68 3.84 2kjpA21 PRO 13 HD3 -0.03 0.19 0.11 -0.04 3.65 3.88 2kjpA21 ALA 14 H -0.00 0.00 -0.88 -0.55 8.40 6.97 2kjpA21 ALA 14 HA 0.01 0.14 0.19 -0.75 4.34 3.92 2kjpA21 ALA 14 HB3 0.01 0.01 -0.05 -0.04 1.41 1.35 2kjpA21 LYS 15 H -0.00 -0.08 -1.03 -0.55 8.42 6.76 2kjpA21 LYS 15 HA 0.00 0.05 0.37 -0.75 4.32 4.00 2kjpA21 LYS 15 HB2 -0.00 0.03 0.02 -0.04 1.87 1.87 2kjpA21 LYS 15 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.70 2kjpA21 LYS 15 HG2 -0.00 0.03 -0.14 -0.04 1.46 1.31 2kjpA21 LYS 15 HG3 0.00 -0.00 -0.25 -0.04 1.46 1.17 2kjpA21 LYS 15 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2kjpA21 LYS 15 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2kjpA21 LYS 15 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kjpA21 LYS 15 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2kjpA21 GLY 16 H 0.01 0.18 0.22 -0.55 8.43 8.29 2kjpA21 GLY 16 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 2kjpA21 GLY 16 HA3 0.01 -0.01 0.27 -0.51 4.01 3.76 2kjpA21 LYS 17 H 0.01 0.13 -1.27 -0.55 8.42 6.73 2kjpA21 LYS 17 HA 0.01 0.12 0.69 -0.75 4.32 4.38 2kjpA21 LYS 17 HB2 0.01 -0.04 -0.13 -0.04 1.87 1.66 2kjpA21 LYS 17 HB3 0.00 0.11 -0.14 -0.04 1.79 1.73 2kjpA21 LYS 17 HG2 -0.00 0.11 -0.20 -0.04 1.46 1.33 2kjpA21 LYS 17 HG3 0.00 -0.14 -0.28 -0.04 1.46 1.00 2kjpA21 LYS 17 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.59 2kjpA21 LYS 17 HD3 -0.01 -0.13 -0.09 -0.04 1.68 1.40 2kjpA21 LYS 17 HE2 0.01 -0.08 -0.03 -0.04 2.99 2.85 2kjpA21 LYS 17 HE3 0.01 0.06 -0.23 -0.04 2.99 2.79 2kjpA21 ILE 18 H 0.02 0.23 -0.04 -0.55 8.25 7.91 2kjpA21 ILE 18 HA 0.02 0.14 0.77 -0.75 4.18 4.36 2kjpA21 ILE 18 HB 0.02 0.02 -0.16 -0.04 1.89 1.73 2kjpA21 ILE 18 HG12 0.02 0.02 -0.11 -0.04 1.49 1.38 2kjpA21 ILE 18 HG13 0.03 -0.04 -0.29 -0.04 1.21 0.87 2kjpA21 ILE 18 HG23 0.02 -0.00 -0.09 -0.04 0.93 0.82 2kjpA21 ILE 18 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 2kjpA21 GLU 19 H 0.03 0.23 -0.03 -0.55 8.60 8.29 2kjpA21 GLU 19 HA 0.03 0.09 0.66 -0.75 4.29 4.32 2kjpA21 GLU 19 HB2 0.03 -0.01 0.01 -0.04 2.09 2.07 2kjpA21 GLU 19 HB3 0.03 0.01 -0.08 -0.04 1.99 1.92 2kjpA21 GLU 19 HG2 0.02 0.01 -0.18 -0.04 2.34 2.14 2kjpA21 GLU 19 HG3 0.02 0.15 -0.23 -0.04 2.34 2.24 2kjpA21 VAL 20 H 0.04 0.08 -0.09 -0.55 8.24 7.72 2kjpA21 VAL 20 HA 0.05 0.11 0.27 -0.75 4.13 3.80 2kjpA21 VAL 20 HB 0.04 0.17 -0.04 -0.04 2.12 2.25 2kjpA21 VAL 20 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.89 2kjpA21 VAL 20 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2kjpA21 GLY 21 H 0.07 0.75 0.22 -0.55 8.43 8.92 2kjpA21 GLY 21 HA2 0.07 0.05 0.34 -0.51 4.01 3.97 2kjpA21 GLY 21 HA3 0.05 0.08 0.55 -0.51 4.01 4.18 2kjpA21 ASP 22 H 0.06 -0.17 -0.83 -0.55 8.40 6.91 2kjpA21 ASP 22 HA 0.07 0.09 0.45 -0.75 4.63 4.49 2kjpA21 ASP 22 HB2 0.04 -0.09 -0.00 -0.04 2.71 2.62 2kjpA21 ASP 22 HB3 0.04 0.05 0.16 -0.04 2.70 2.91 2kjpA21 LYS 23 H 0.07 0.12 0.25 -0.55 8.42 8.30 2kjpA21 LYS 23 HA -0.01 0.30 0.89 -0.75 4.32 4.75 2kjpA21 LYS 23 HB2 0.22 0.04 0.05 -0.04 1.87 2.14 2kjpA21 LYS 23 HB3 0.07 -0.09 0.08 -0.04 1.79 1.80 2kjpA21 LYS 23 HG2 -0.04 0.04 -0.27 -0.04 1.46 1.14 2kjpA21 LYS 23 HG3 -0.20 0.17 0.10 -0.04 1.46 1.49 2kjpA21 LYS 23 HD2 0.25 -0.01 -0.01 -0.04 1.69 1.87 2kjpA21 LYS 23 HD3 0.08 -0.07 -0.07 -0.04 1.68 1.58 2kjpA21 LYS 23 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.94 2kjpA21 LYS 23 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2kjpA21 ILE 24 H -0.11 0.33 0.15 -0.55 8.25 8.07 2kjpA21 ILE 24 HA -0.00 0.24 0.88 -0.75 4.18 4.54 2kjpA21 ILE 24 HB -0.01 -0.05 -0.08 -0.04 1.89 1.71 2kjpA21 ILE 24 HG12 -0.14 -0.03 0.21 -0.04 1.49 1.49 2kjpA21 ILE 24 HG13 -0.06 0.03 -0.01 -0.04 1.21 1.13 2kjpA21 ILE 24 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 2kjpA21 ILE 24 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 2kjpA21 ILE 25 H 0.00 0.27 0.06 -0.55 8.25 8.04 2kjpA21 ILE 25 HA -0.01 0.06 0.38 -0.75 4.18 3.86 2kjpA21 ILE 25 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 2kjpA21 ILE 25 HG12 0.01 0.00 -0.10 -0.04 1.49 1.36 2kjpA21 ILE 25 HG13 0.01 0.05 -0.13 -0.04 1.21 1.10 2kjpA21 ILE 25 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 2kjpA21 ILE 25 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 2kjpA21 SER 26 H 0.02 0.19 0.07 -0.55 8.46 8.19 2kjpA21 SER 26 HA 0.06 0.14 0.40 -0.75 4.49 4.33 2kjpA21 SER 26 HB2 -0.02 0.08 -0.25 -0.04 3.95 3.72 2kjpA21 SER 26 HB3 -0.02 0.14 -0.32 -0.04 3.93 3.69 2kjpA21 ALA 27 H 0.13 0.63 0.17 -0.55 8.40 8.78 2kjpA21 ALA 27 HA 0.09 0.23 1.02 -0.75 4.34 4.92 2kjpA21 ALA 27 HB3 0.18 0.02 -0.01 -0.04 1.41 1.57 2kjpA21 ASP 28 H 0.09 0.81 0.35 -0.55 8.40 9.10 2kjpA21 ASP 28 HA 0.07 -0.02 0.42 -0.75 4.63 4.35 2kjpA21 ASP 28 HB2 0.24 -0.02 -0.01 -0.04 2.71 2.87 2kjpA21 ASP 28 HB3 0.22 0.17 0.09 -0.04 2.70 3.14 2kjpA21 GLY 29 H 0.03 0.08 -0.39 -0.55 8.43 7.60 2kjpA21 GLY 29 HA2 -0.02 -0.02 0.18 -0.51 4.01 3.64 2kjpA21 GLY 29 HA3 -0.02 0.08 0.36 -0.51 4.01 3.93 2kjpA21 LYS 30 H -0.03 0.37 -0.90 -0.55 8.42 7.31 2kjpA21 LYS 30 HA -0.26 0.04 0.73 -0.75 4.32 4.07 2kjpA21 LYS 30 HB2 -0.20 0.14 0.14 -0.04 1.87 1.91 2kjpA21 LYS 30 HB3 -0.65 0.01 0.01 -0.04 1.79 1.12 2kjpA21 LYS 30 HG2 -0.08 0.21 -0.03 -0.04 1.46 1.52 2kjpA21 LYS 30 HG3 -0.21 -0.03 0.03 -0.04 1.46 1.21 2kjpA21 LYS 30 HD2 -0.22 -0.03 0.04 -0.04 1.69 1.44 2kjpA21 LYS 30 HD3 -0.14 0.01 -0.04 -0.04 1.68 1.48 2kjpA21 LYS 30 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 2kjpA21 LYS 30 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2kjpA21 ASN 31 H -0.39 0.12 0.17 -0.55 8.53 7.89 2kjpA21 ASN 31 HA -0.22 0.14 0.62 -0.75 4.76 4.55 2kjpA21 ASN 31 HB2 -0.23 -0.02 0.07 -0.04 2.88 2.66 2kjpA21 ASN 31 HB3 -0.14 -0.02 0.06 -0.04 2.79 2.64 2kjpA21 ASN 31 HD21 -0.08 0.03 -0.01 -0.04 7.03 6.92 2kjpA21 ASN 31 HD22 -0.11 -0.03 0.02 -0.04 7.74 7.58 2kjpA21 TYR 32 H -0.05 0.26 0.01 -0.55 8.29 7.95 2kjpA21 TYR 32 HA -0.05 0.05 0.62 -0.75 4.56 4.42 2kjpA21 TYR 32 HB2 -0.04 0.03 0.03 -0.04 3.06 3.04 2kjpA21 TYR 32 HB3 -0.03 -0.06 -0.03 -0.04 2.98 2.83 2kjpA21 TYR 32 HD2 -0.07 -0.10 -0.13 -0.04 7.15 6.81 2kjpA21 TYR 32 HE2 -0.25 0.04 -0.04 -0.04 6.85 6.56 2kjpA21 GLN 33 H 0.01 0.16 0.06 -0.55 8.47 8.15 2kjpA21 GLN 33 HA 0.02 0.14 0.46 -0.75 4.36 4.23 2kjpA21 GLN 33 HB2 0.01 -0.05 0.11 -0.04 2.15 2.19 2kjpA21 GLN 33 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 2kjpA21 GLN 33 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.32 2kjpA21 GLN 33 HG3 -0.01 0.04 0.03 -0.04 2.39 2.40 2kjpA21 GLN 33 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 2kjpA21 GLN 33 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 2kjpA21 SER 34 H 0.06 0.05 -0.06 -0.55 8.46 7.96 2kjpA21 SER 34 HA 0.03 0.17 0.72 -0.75 4.49 4.67 2kjpA21 SER 34 HB2 0.05 -0.02 0.14 -0.04 3.95 4.07 2kjpA21 SER 34 HB3 0.03 -0.04 0.06 -0.04 3.93 3.94 2kjpA21 ALA 35 H 0.03 0.27 0.19 -0.55 8.40 8.34 2kjpA21 ALA 35 HA 0.00 0.12 0.38 -0.75 4.34 4.09 2kjpA21 ALA 35 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2kjpA21 GLU 36 H 0.02 0.10 -0.18 -0.55 8.60 7.99 2kjpA21 GLU 36 HA 0.00 0.09 0.36 -0.75 4.29 3.99 2kjpA21 GLU 36 HB2 0.02 0.03 0.09 -0.04 2.09 2.18 2kjpA21 GLU 36 HB3 0.02 -0.02 0.01 -0.04 1.99 1.96 2kjpA21 GLU 36 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 2kjpA21 GLU 36 HG3 0.01 0.03 -0.14 -0.04 2.34 2.20 2kjpA21 LYS 37 H 0.03 0.12 -0.40 -0.55 8.42 7.61 2kjpA21 LYS 37 HA 0.04 0.10 0.46 -0.75 4.32 4.16 2kjpA21 LYS 37 HB2 0.15 0.11 0.11 -0.04 1.87 2.20 2kjpA21 LYS 37 HB3 0.20 0.06 0.02 -0.04 1.79 2.03 2kjpA21 LYS 37 HG2 0.05 -0.11 0.01 -0.04 1.46 1.37 2kjpA21 LYS 37 HG3 0.08 -0.04 0.05 -0.04 1.46 1.51 2kjpA21 LYS 37 HD2 0.08 0.05 0.01 -0.04 1.69 1.80 2kjpA21 LYS 37 HD3 0.06 0.02 -0.03 -0.04 1.68 1.69 2kjpA21 LYS 37 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2kjpA21 LYS 37 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2kjpA21 LEU 38 H -0.04 0.32 -0.12 -0.55 8.37 7.98 2kjpA21 LEU 38 HA -0.78 0.08 0.34 -0.75 4.35 3.24 2kjpA21 LEU 38 HB2 -0.07 0.06 0.03 -0.04 1.64 1.61 2kjpA21 LEU 38 HB3 -0.07 0.02 0.16 -0.04 1.64 1.70 2kjpA21 LEU 38 HG -0.10 -0.02 -0.33 -0.04 1.64 1.15 2kjpA21 LEU 38 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 2kjpA21 LEU 38 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.57 2kjpA21 ILE 39 H -0.06 0.54 -0.04 -0.55 8.25 8.14 2kjpA21 ILE 39 HA -0.05 0.04 0.42 -0.75 4.18 3.83 2kjpA21 ILE 39 HB -0.02 -0.07 0.12 -0.04 1.89 1.87 2kjpA21 ILE 39 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.30 2kjpA21 ILE 39 HG13 -0.02 -0.01 0.06 -0.04 1.21 1.20 2kjpA21 ILE 39 HG23 -0.01 0.04 0.07 -0.04 0.93 0.99 2kjpA21 ILE 39 HD13 -0.00 -0.00 0.00 -0.04 0.88 0.84 2kjpA21 ASP 40 H -0.03 0.41 -0.24 -0.55 8.40 7.99 2kjpA21 ASP 40 HA -0.02 -0.00 0.40 -0.75 4.63 4.25 2kjpA21 ASP 40 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 2kjpA21 ASP 40 HB3 0.01 0.05 0.18 -0.04 2.70 2.90 2kjpA21 TYR 41 H -0.02 0.59 -0.24 -0.55 8.29 8.07 2kjpA21 TYR 41 HA -0.06 -0.01 0.37 -0.75 4.56 4.11 2kjpA21 TYR 41 HB2 -0.29 -0.03 0.08 -0.04 3.06 2.78 2kjpA21 TYR 41 HB3 -0.51 0.13 0.18 -0.04 2.98 2.74 2kjpA21 TYR 41 HD2 -0.09 -0.02 -0.03 -0.04 7.15 6.97 2kjpA21 TYR 41 HE2 0.07 -0.05 -0.07 -0.04 6.85 6.75 2kjpA21 ILE 42 H -0.11 0.39 -0.19 -0.55 8.25 7.79 2kjpA21 ILE 42 HA -0.32 0.05 0.39 -0.75 4.18 3.55 2kjpA21 ILE 42 HB -0.08 0.10 0.15 -0.04 1.89 2.01 2kjpA21 ILE 42 HG12 -0.08 0.29 0.10 -0.04 1.49 1.76 2kjpA21 ILE 42 HG13 -0.05 -0.06 -0.02 -0.04 1.21 1.03 2kjpA21 ILE 42 HG23 -0.09 -0.05 -0.11 -0.04 0.93 0.64 2kjpA21 ILE 42 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 2kjpA21 SER 43 H -0.09 0.46 -0.18 -0.55 8.46 8.11 2kjpA21 SER 43 HA -0.05 -0.01 0.32 -0.75 4.49 4.00 2kjpA21 SER 43 HB2 -0.06 0.17 0.03 -0.04 3.95 4.04 2kjpA21 SER 43 HB3 -0.11 0.14 -0.23 -0.04 3.93 3.69 2kjpA21 SER 44 H -0.07 0.05 -0.47 -0.55 8.46 7.42 2kjpA21 SER 44 HA -0.04 -0.01 0.22 -0.75 4.49 3.91 2kjpA21 SER 44 HB2 -0.02 -0.06 -0.16 -0.04 3.95 3.67 2kjpA21 SER 44 HB3 -0.03 0.18 0.14 -0.04 3.93 4.18 2kjpA21 LYS 45 H -0.09 0.66 -0.54 -0.55 8.42 7.90 2kjpA21 LYS 45 HA -0.06 0.06 0.35 -0.75 4.32 3.91 2kjpA21 LYS 45 HB2 -0.14 0.07 0.22 -0.04 1.87 1.98 2kjpA21 LYS 45 HB3 -0.09 -0.15 0.18 -0.04 1.79 1.69 2kjpA21 LYS 45 HG2 -0.09 0.11 0.00 -0.04 1.46 1.45 2kjpA21 LYS 45 HG3 -0.13 0.01 0.06 -0.04 1.46 1.36 2kjpA21 LYS 45 HD2 -0.06 -0.09 0.02 -0.04 1.69 1.52 2kjpA21 LYS 45 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 2kjpA21 LYS 45 HE2 -0.04 -0.07 0.00 -0.04 2.99 2.84 2kjpA21 LYS 45 HE3 -0.05 0.08 0.02 -0.04 2.99 2.99 2kjpA21 LYS 46 H -0.06 1.05 0.06 -0.55 8.42 8.92 2kjpA21 LYS 46 HA -0.07 0.01 0.84 -0.75 4.32 4.34 2kjpA21 LYS 46 HB2 -0.11 0.12 -0.05 -0.04 1.87 1.79 2kjpA21 LYS 46 HB3 -0.08 -0.02 -0.09 -0.04 1.79 1.56 2kjpA21 LYS 46 HG2 -0.07 -0.14 -0.37 -0.04 1.46 0.84 2kjpA21 LYS 46 HG3 -0.08 0.14 0.06 -0.04 1.46 1.53 2kjpA21 LYS 46 HD2 -0.06 0.04 -0.31 -0.04 1.69 1.33 2kjpA21 LYS 46 HD3 -0.15 0.04 -0.00 -0.04 1.68 1.53 2kjpA21 LYS 46 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 2kjpA21 LYS 46 HE3 -0.05 -0.02 -0.13 -0.04 2.99 2.75 2kjpA21 ALA 47 H -0.06 -0.09 0.00 -0.55 8.40 7.70 2kjpA21 ALA 47 HA -0.07 -0.08 0.01 -0.75 4.34 3.44 2kjpA21 ALA 47 HB3 -0.05 0.04 0.01 -0.04 1.41 1.36 2kjpA21 GLY 48 H -0.04 -0.16 0.12 -0.55 8.43 7.80 2kjpA21 GLY 48 HA2 -0.03 0.14 0.37 -0.51 4.01 3.98 2kjpA21 GLY 48 HA3 -0.03 0.09 0.37 -0.51 4.01 3.94 2kjpA21 ASP 49 H -0.04 -0.01 0.12 -0.55 8.40 7.92 2kjpA21 ASP 49 HA -0.02 0.06 0.48 -0.75 4.63 4.39 2kjpA21 ASP 49 HB2 -0.05 0.13 0.12 -0.04 2.71 2.88 2kjpA21 ASP 49 HB3 -0.04 0.09 0.10 -0.04 2.70 2.82 2kjpA21 LYS 50 H -0.02 0.11 0.26 -0.55 8.42 8.22 2kjpA21 LYS 50 HA -0.01 0.17 0.89 -0.75 4.32 4.62 2kjpA21 LYS 50 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 2kjpA21 LYS 50 HB3 -0.00 0.01 0.10 -0.04 1.79 1.85 2kjpA21 LYS 50 HG2 -0.01 0.11 -0.02 -0.04 1.46 1.50 2kjpA21 LYS 50 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 2kjpA21 LYS 50 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 2kjpA21 LYS 50 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 2kjpA21 LYS 50 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2kjpA21 LYS 50 HE3 -0.01 0.00 -0.10 -0.04 2.99 2.85 2kjpA21 VAL 51 H -0.00 0.35 0.27 -0.55 8.24 8.31 2kjpA21 VAL 51 HA 0.03 0.08 0.61 -0.75 4.13 4.09 2kjpA21 VAL 51 HB -0.01 0.17 -0.22 -0.04 2.12 2.01 2kjpA21 VAL 51 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 2kjpA21 VAL 51 HG23 0.06 -0.00 -0.09 -0.04 0.95 0.88 2kjpA21 THR 52 H 0.05 0.14 0.17 -0.55 8.28 8.09 2kjpA21 THR 52 HA 0.02 0.23 0.85 -0.75 4.39 4.73 2kjpA21 THR 52 HB 0.02 0.06 0.03 -0.04 4.32 4.39 2kjpA21 THR 52 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 2kjpA21 LEU 53 H 0.02 0.31 0.19 -0.55 8.37 8.34 2kjpA21 LEU 53 HA 0.04 0.14 1.03 -0.75 4.35 4.80 2kjpA21 LEU 53 HB2 0.02 -0.03 -0.09 -0.04 1.64 1.50 2kjpA21 LEU 53 HB3 0.01 0.02 0.09 -0.04 1.64 1.72 2kjpA21 LEU 53 HG 0.02 0.10 -0.28 -0.04 1.64 1.43 2kjpA21 LEU 53 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2kjpA21 LEU 53 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 2kjpA21 LYS 54 H 0.03 0.44 0.30 -0.55 8.42 8.63 2kjpA21 LYS 54 HA 0.01 0.23 0.83 -0.75 4.32 4.64 2kjpA21 LYS 54 HB2 0.01 -0.13 0.22 -0.04 1.87 1.94 2kjpA21 LYS 54 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 2kjpA21 LYS 54 HG2 0.01 0.07 -0.06 -0.04 1.46 1.44 2kjpA21 LYS 54 HG3 0.02 -0.04 -0.10 -0.04 1.46 1.30 2kjpA21 LYS 54 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 2kjpA21 LYS 54 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 2kjpA21 LYS 54 HE2 0.01 -0.06 -0.11 -0.04 2.99 2.78 2kjpA21 LYS 54 HE3 0.00 0.02 -0.09 -0.04 2.99 2.89 2kjpA21 ILE 55 H 0.01 0.24 0.37 -0.55 8.25 8.33 2kjpA21 ILE 55 HA 0.01 0.23 0.91 -0.75 4.18 4.59 2kjpA21 ILE 55 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 2kjpA21 ILE 55 HG12 0.01 0.03 -0.30 -0.04 1.49 1.19 2kjpA21 ILE 55 HG13 0.02 -0.01 -0.03 -0.04 1.21 1.15 2kjpA21 ILE 55 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 2kjpA21 ILE 55 HD13 0.01 0.03 -0.18 -0.04 0.88 0.70 2kjpA21 GLU 56 H 0.02 0.25 0.26 -0.55 8.60 8.59 2kjpA21 GLU 56 HA 0.02 0.28 0.96 -0.75 4.29 4.80 2kjpA21 GLU 56 HB2 0.02 0.04 -0.00 -0.04 2.09 2.11 2kjpA21 GLU 56 HB3 0.04 -0.10 0.21 -0.04 1.99 2.10 2kjpA21 GLU 56 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 2kjpA21 GLU 56 HG3 0.03 -0.13 -0.16 -0.04 2.34 2.03 2kjpA21 ARG 57 H 0.02 0.90 0.32 -0.55 8.46 9.14 2kjpA21 ARG 57 HA 0.02 0.07 0.80 -0.75 4.34 4.48 2kjpA21 ARG 57 HB2 0.01 0.05 0.00 -0.04 1.90 1.93 2kjpA21 ARG 57 HB3 0.02 0.00 -0.03 -0.04 1.80 1.75 2kjpA21 ARG 57 HG2 0.02 0.07 -0.09 -0.04 1.67 1.63 2kjpA21 ARG 57 HG3 0.02 -0.08 -0.62 -0.04 1.67 0.95 2kjpA21 ARG 57 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.05 2kjpA21 ARG 57 HD3 0.01 0.01 -0.14 -0.04 3.22 3.07 2kjpA21 GLU 58 H 0.02 0.18 0.11 -0.55 8.60 8.37 2kjpA21 GLU 58 HA 0.01 0.04 0.33 -0.75 4.29 3.92 2kjpA21 GLU 58 HB2 0.01 0.12 -0.16 -0.04 2.09 2.02 2kjpA21 GLU 58 HB3 0.01 0.03 0.17 -0.04 1.99 2.16 2kjpA21 GLU 58 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 2kjpA21 GLU 58 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 2kjpA21 GLU 59 H 0.02 0.01 -0.30 -0.55 8.60 7.79 2kjpA21 GLU 59 HA 0.01 -0.02 0.22 -0.75 4.29 3.75 2kjpA21 GLU 59 HB2 0.01 0.23 0.09 -0.04 2.09 2.38 2kjpA21 GLU 59 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 2kjpA21 GLU 59 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2kjpA21 GLU 59 HG3 0.01 -0.12 -0.30 -0.04 2.34 1.89 2kjpA21 LYS 60 H 0.01 0.18 -0.28 -0.55 8.42 7.78 2kjpA21 LYS 60 HA 0.01 0.09 0.81 -0.75 4.32 4.47 2kjpA21 LYS 60 HB2 0.01 0.11 0.02 -0.04 1.87 1.97 2kjpA21 LYS 60 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2kjpA21 LYS 60 HG2 0.01 0.00 -0.00 -0.04 1.46 1.42 2kjpA21 LYS 60 HG3 0.01 0.19 -0.44 -0.04 1.46 1.18 2kjpA21 LYS 60 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.59 2kjpA21 LYS 60 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.59 2kjpA21 LYS 60 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 2kjpA21 LYS 60 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2kjpA21 GLU 61 H 0.01 0.19 0.21 -0.55 8.60 8.46 2kjpA21 GLU 61 HA 0.01 0.36 1.03 -0.75 4.29 4.93 2kjpA21 GLU 61 HB2 0.01 0.00 0.08 -0.04 2.09 2.14 2kjpA21 GLU 61 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 2kjpA21 GLU 61 HG2 0.01 -0.04 0.11 -0.04 2.34 2.39 2kjpA21 GLU 61 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 2kjpA21 LYS 62 H 0.01 0.27 0.30 -0.55 8.42 8.44 2kjpA21 LYS 62 HA 0.01 0.12 0.84 -0.75 4.32 4.54 2kjpA21 LYS 62 HB2 0.01 0.02 0.05 -0.04 1.87 1.91 2kjpA21 LYS 62 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 2kjpA21 LYS 62 HG2 0.01 0.07 -0.08 -0.04 1.46 1.42 2kjpA21 LYS 62 HG3 0.01 -0.08 -0.55 -0.04 1.46 0.80 2kjpA21 LYS 62 HD2 0.01 -0.01 -0.10 -0.04 1.69 1.55 2kjpA21 LYS 62 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 2kjpA21 LYS 62 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.86 2kjpA21 LYS 62 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 2kjpA21 ARG 63 H 0.01 0.23 0.18 -0.55 8.46 8.32 2kjpA21 ARG 63 HA 0.01 0.18 0.86 -0.75 4.34 4.64 2kjpA21 ARG 63 HB2 0.01 0.01 -0.02 -0.04 1.90 1.85 2kjpA21 ARG 63 HB3 0.01 0.01 -0.10 -0.04 1.80 1.67 2kjpA21 ARG 63 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 2kjpA21 ARG 63 HG3 0.01 0.02 0.05 -0.04 1.67 1.70 2kjpA21 ARG 63 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.12 2kjpA21 ARG 63 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 2kjpA21 VAL 64 H 0.01 0.28 0.18 -0.55 8.24 8.16 2kjpA21 VAL 64 HA 0.00 0.09 0.62 -0.75 4.13 4.09 2kjpA21 VAL 64 HB 0.00 0.01 -0.11 -0.04 2.12 1.98 2kjpA21 VAL 64 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 2kjpA21 VAL 64 HG23 0.00 0.01 -0.24 -0.04 0.95 0.69 2kjpA21 THR 65 H 0.00 0.17 0.10 -0.55 8.28 8.00 2kjpA21 THR 65 HA 0.00 0.12 0.80 -0.75 4.39 4.56 2kjpA21 THR 65 HB 0.00 -0.00 0.16 -0.04 4.32 4.44 2kjpA21 THR 65 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2kjpA21 LEU 66 H -0.00 0.27 0.23 -0.55 8.37 8.32 2kjpA21 LEU 66 HA -0.01 0.14 0.75 -0.75 4.35 4.48 2kjpA21 LEU 66 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2kjpA21 LEU 66 HB3 -0.00 0.02 -0.26 -0.04 1.64 1.35 2kjpA21 LEU 66 HG -0.01 0.02 -0.45 -0.04 1.64 1.15 2kjpA21 LEU 66 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.78 2kjpA21 LEU 66 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.89 2kjpA21 THR 67 H -0.01 0.15 0.16 -0.55 8.28 8.03 2kjpA21 THR 67 HA -0.02 0.15 0.79 -0.75 4.39 4.56 2kjpA21 THR 67 HB -0.02 -0.04 0.02 -0.04 4.32 4.25 2kjpA21 THR 67 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 2kjpA21 LEU 68 H -0.03 0.44 0.06 -0.55 8.37 8.29 2kjpA21 LEU 68 HA -0.05 0.07 0.41 -0.75 4.35 4.03 2kjpA21 LEU 68 HB2 -0.05 -0.34 0.21 -0.04 1.64 1.41 2kjpA21 LEU 68 HB3 -0.07 -0.01 0.18 -0.04 1.64 1.70 2kjpA21 LEU 68 HG -0.03 0.08 0.12 -0.04 1.64 1.76 2kjpA21 LEU 68 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 2kjpA21 LEU 68 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.75 2kjpA21 LYS 69 H -0.10 0.21 0.16 -0.55 8.42 8.14 2kjpA21 LYS 69 HA -0.09 0.17 0.59 -0.75 4.32 4.24 2kjpA21 LYS 69 HB2 -0.09 -0.07 -0.11 -0.04 1.87 1.56 2kjpA21 LYS 69 HB3 -0.14 0.06 -0.06 -0.04 1.79 1.61 2kjpA21 LYS 69 HG2 -0.05 0.16 0.04 -0.04 1.46 1.57 2kjpA21 LYS 69 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.34 2kjpA21 LYS 69 HD2 -0.07 0.11 0.07 -0.04 1.69 1.76 2kjpA21 LYS 69 HD3 -0.07 -0.09 0.18 -0.04 1.68 1.67 2kjpA21 LYS 69 HE2 -0.03 0.01 0.06 -0.04 2.99 2.99 2kjpA21 LYS 69 HE3 -0.03 0.02 0.05 -0.04 2.99 2.99 2kjpA21 GLN 70 H -0.12 0.26 0.16 -0.55 8.47 8.22 2kjpA21 GLN 70 HA -0.35 0.01 0.86 -0.75 4.36 4.12 2kjpA21 GLN 70 HB2 -0.06 0.16 0.08 -0.04 2.15 2.29 2kjpA21 GLN 70 HB3 -0.10 0.17 -0.00 -0.04 2.02 2.04 2kjpA21 GLN 70 HG2 -0.07 -0.12 0.13 -0.04 2.40 2.30 2kjpA21 GLN 70 HG3 -0.04 0.03 0.01 -0.04 2.39 2.34 2kjpA21 GLN 70 HE21 -0.02 0.09 0.05 -0.04 6.97 7.06 2kjpA21 GLN 70 HE22 -0.01 -0.00 0.05 -0.04 7.69 7.69 2kjpA21 PHE 71 H -0.48 0.05 0.21 -0.55 8.34 7.57 2kjpA21 PHE 71 HA -0.01 0.09 0.40 -0.75 4.62 4.35 2kjpA21 PHE 71 HB2 -0.01 0.24 0.15 -0.04 3.15 3.49 2kjpA21 PHE 71 HB3 -0.01 -0.09 0.04 -0.04 3.06 2.96 2kjpA21 PHE 71 HD2 -0.01 0.11 0.04 -0.04 7.28 7.38 2kjpA21 PHE 71 HE2 -0.00 0.05 0.05 -0.04 7.38 7.43 2kjpA21 PHE 71 HZ 0.00 -0.04 0.14 -0.04 7.32 7.38 2kjpA21 PRO 72 HA 0.04 0.19 0.47 -0.51 4.44 4.63 2kjpA21 PRO 72 HB2 0.03 0.03 0.04 -0.04 2.28 2.33 2kjpA21 PRO 72 HB3 0.03 0.08 0.13 -0.04 2.02 2.22 2kjpA21 PRO 72 HG2 0.05 -0.16 0.18 -0.04 2.03 2.07 2kjpA21 PRO 72 HG3 0.05 0.08 0.13 -0.04 2.03 2.25 2kjpA21 PRO 72 HD2 0.19 0.03 0.22 -0.04 3.68 4.09 2kjpA21 PRO 72 HD3 0.11 0.25 0.25 -0.04 3.65 4.21 2kjpA21 ASP 73 H 0.05 0.13 0.06 -0.55 8.40 8.10 2kjpA21 ASP 73 HA 0.02 0.08 0.36 -0.75 4.63 4.34 2kjpA21 ASP 73 HB2 0.00 -0.02 0.02 -0.04 2.71 2.67 2kjpA21 ASP 73 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 2kjpA21 GLU 74 H 0.09 0.00 -1.23 -0.55 8.60 6.92 2kjpA21 GLU 74 HA 0.03 0.12 0.75 -0.75 4.29 4.44 2kjpA21 GLU 74 HB2 0.01 -0.03 -0.19 -0.04 2.09 1.83 2kjpA21 GLU 74 HB3 0.11 -0.01 0.07 -0.04 1.99 2.12 2kjpA21 GLU 74 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 2kjpA21 GLU 74 HG3 0.06 -0.09 -0.04 -0.04 2.34 2.24 2kjpA21 PRO 75 HA 0.03 0.24 0.56 -0.51 4.44 4.76 2kjpA21 PRO 75 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2kjpA21 PRO 75 HB3 0.02 0.08 0.12 -0.04 2.02 2.19 2kjpA21 PRO 75 HG2 0.01 -0.03 0.00 -0.04 2.03 1.98 2kjpA21 PRO 75 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2kjpA21 PRO 75 HD2 0.02 -0.01 0.12 -0.04 3.68 3.77 2kjpA21 PRO 75 HD3 0.03 0.29 -0.20 -0.04 3.65 3.73 2kjpA21 ASP 76 H 0.03 0.08 -0.16 -0.55 8.40 7.79 2kjpA21 ASP 76 HA 0.01 0.09 0.44 -0.75 4.63 4.42 2kjpA21 ASP 76 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 2kjpA21 ASP 76 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2kjpA21 ARG 77 H 0.05 0.15 -0.40 -0.55 8.46 7.71 2kjpA21 ARG 77 HA 0.03 0.17 0.71 -0.75 4.34 4.50 2kjpA21 ARG 77 HB2 0.06 -0.06 -0.10 -0.04 1.90 1.75 2kjpA21 ARG 77 HB3 0.06 0.02 -0.06 -0.04 1.80 1.77 2kjpA21 ARG 77 HG2 0.02 0.12 -0.09 -0.04 1.67 1.68 2kjpA21 ARG 77 HG3 0.02 -0.12 -0.54 -0.04 1.67 0.99 2kjpA21 ARG 77 HD2 0.01 -0.05 -0.11 -0.04 3.22 3.04 2kjpA21 ARG 77 HD3 0.02 0.00 -0.08 -0.04 3.22 3.12 2kjpA21 ALA 78 H 0.05 0.25 0.15 -0.55 8.40 8.31 2kjpA21 ALA 78 HA 0.11 0.02 0.84 -0.75 4.34 4.56 2kjpA21 ALA 78 HB3 -0.06 0.05 0.09 -0.04 1.41 1.44 2kjpA21 GLY 79 H -0.03 0.10 0.16 -0.55 8.43 8.11 2kjpA21 GLY 79 HA2 0.22 -0.02 0.42 -0.51 4.01 4.12 2kjpA21 GLY 79 HA3 0.05 0.07 0.40 -0.51 4.01 4.02 2kjpA21 ILE 80 H 0.33 0.16 0.11 -0.55 8.25 8.30 2kjpA21 ILE 80 HA 0.06 0.14 0.64 -0.75 4.18 4.26 2kjpA21 ILE 80 HB 0.07 0.16 -0.35 -0.04 1.89 1.72 2kjpA21 ILE 80 HG12 -0.01 -0.03 -0.43 -0.04 1.49 0.99 2kjpA21 ILE 80 HG13 0.02 0.00 -0.01 -0.04 1.21 1.18 2kjpA21 ILE 80 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 2kjpA21 ILE 80 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 2kjpA21 GLY 81 H 0.03 0.19 0.03 -0.55 8.43 8.13 2kjpA21 GLY 81 HA2 0.02 0.09 0.48 -0.51 4.01 4.09 2kjpA21 GLY 81 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 2kjpA21 VAL 82 H -0.04 0.27 0.10 -0.55 8.24 8.01 2kjpA21 VAL 82 HA -0.03 0.05 0.34 -0.75 4.13 3.73 2kjpA21 VAL 82 HB -0.06 -0.02 -0.00 -0.04 2.12 1.99 2kjpA21 VAL 82 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2kjpA21 VAL 82 HG23 -0.18 0.05 -0.04 -0.04 0.95 0.74 2kjpA21 SER 83 H -0.01 0.16 0.10 -0.55 8.46 8.16 2kjpA21 SER 83 HA 0.02 0.09 0.48 -0.75 4.49 4.32 2kjpA21 SER 83 HB2 0.00 0.08 0.12 -0.04 3.95 4.12 2kjpA21 SER 83 HB3 -0.00 0.02 0.21 -0.04 3.93 4.11 2kjpA21 LEU 84 H 0.04 0.41 0.25 -0.55 8.37 8.53 2kjpA21 LEU 84 HA 0.14 0.07 0.39 -0.75 4.35 4.19 2kjpA21 LEU 84 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 2kjpA21 LEU 84 HB3 0.08 0.03 0.03 -0.04 1.64 1.74 2kjpA21 LEU 84 HG 0.03 0.23 0.09 -0.04 1.64 1.95 2kjpA21 LEU 84 HD13 0.04 0.00 0.03 -0.04 0.93 0.97 2kjpA21 LEU 84 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 2kjpA21 GLU 85 H 0.04 0.05 -0.12 -0.55 8.60 8.02 2kjpA21 GLU 85 HA 0.01 0.10 0.30 -0.75 4.29 3.95 2kjpA21 GLU 85 HB2 -0.02 0.05 0.01 -0.04 2.09 2.08 2kjpA21 GLU 85 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2kjpA21 GLU 85 HG2 0.02 -0.16 -0.04 -0.04 2.34 2.12 2kjpA21 GLU 85 HG3 -0.00 0.08 -0.25 -0.04 2.34 2.14 2kjpA21 HIS 86 H 0.06 0.08 -0.85 -0.55 8.41 7.15 2kjpA21 HIS 86 HA -0.17 -0.00 0.33 -0.75 4.63 4.04 2kjpA21 HIS 86 HB2 -0.14 -0.09 0.08 -0.04 3.26 3.06 2kjpA21 HIS 86 HB3 -0.34 0.09 0.10 -0.04 3.20 3.01 2kjpA21 HIS 86 HD2 -0.12 -0.03 0.00 -0.04 6.97 6.78 2kjpA21 HIS 86 HE1 -0.18 -0.02 -0.05 -0.04 7.75 7.45 2kjpA21 HIS 87 H 0.04 0.20 -0.10 -0.55 8.41 8.01 2kjpA21 HIS 87 HA -0.07 0.02 0.58 -0.75 4.63 4.40 2kjpA21 HIS 87 HB2 0.01 0.05 0.04 -0.04 3.26 3.33 2kjpA21 HIS 87 HB3 0.02 -0.01 0.04 -0.04 3.20 3.21 2kjpA21 HIS 87 HD2 0.12 0.00 -0.01 -0.04 6.97 7.04 2kjpA21 HIS 87 HE1 -0.07 -0.03 -0.04 -0.04 7.75 7.56 2kjpA21 HIS 88 H 0.03 0.04 0.12 -0.55 8.41 8.06 2kjpA21 HIS 88 HA -0.03 0.07 0.41 -0.75 4.63 4.32 2kjpA21 HIS 88 HB2 -0.08 -0.05 0.07 -0.04 3.26 3.16 2kjpA21 HIS 88 HB3 -0.04 0.04 -0.00 -0.04 3.20 3.16 2kjpA21 HIS 88 HD2 -0.03 0.00 0.02 -0.04 6.97 6.92 2kjpA21 HIS 88 HE1 -0.03 -0.01 0.03 -0.04 7.75 7.70 2kjpA21 HIS 89 H 0.11 0.10 0.15 -0.55 8.41 8.22 2kjpA21 HIS 89 HA -0.07 0.03 0.42 -0.75 4.63 4.26 2kjpA21 HIS 89 HB2 -0.01 0.03 0.11 -0.04 3.26 3.35 2kjpA21 HIS 89 HB3 0.00 -0.04 0.10 -0.04 3.20 3.21 2kjpA21 HIS 89 HD2 0.03 -0.03 0.00 -0.04 6.97 6.93 2kjpA21 HIS 89 HE1 0.14 -0.03 0.02 -0.04 7.75 7.84 2kjpA21 HIS 90 H -0.48 0.10 0.18 -0.55 8.41 7.66 2kjpA21 HIS 90 HA 0.01 0.03 0.46 -0.75 4.63 4.38 2kjpA21 HIS 90 HB2 -0.17 -0.01 0.09 -0.04 3.26 3.14 2kjpA21 HIS 90 HB3 -0.06 -0.03 0.04 -0.04 3.20 3.11 2kjpA21 HIS 90 HD2 -0.09 -0.03 0.05 -0.04 6.97 6.85 2kjpA21 HIS 90 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 2kjpA21 HIS 91 H 0.17 0.08 0.07 -0.55 8.41 8.19 2kjpA21 HIS 91 HA 0.09 0.11 0.27 -0.75 4.63 4.34 2kjpA21 HIS 91 HB2 0.26 0.18 -0.27 -0.04 3.26 3.39 2kjpA21 HIS 91 HB3 0.11 0.01 -0.09 -0.04 3.20 3.19 2kjpA21 HIS 91 HD2 0.12 0.03 0.03 -0.04 6.97 7.11 2kjpA21 HIS 91 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73