============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 30 0.840 -5.977 4.553 -1.676 -99.200 -91.000 PHE 32 1.000 -0.651 7.146 3.196 -99.200 -91.000 HIS 36 0.900 5.792 7.738 2.986 -99.200 -91.000 HIS 95 0.900 -27.798 12.979 -4.901 -99.200 -91.000 HIS 96 0.900 -33.802 16.550 -2.640 -99.200 -91.000 HIS 97 0.900 -30.231 15.848 -12.066 -99.200 -91.000 HIS 98 0.900 -25.676 16.741 -8.564 -99.200 -91.000 HIS 99 0.900 -31.786 24.682 -10.985 -99.200 -91.000 HIS 100 0.900 -25.666 25.090 -10.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kxyA1 LYS 1 HA -0.00 -0.03 0.13 -0.75 4.32 3.66 2kxyA1 LYS 1 HB2 -0.00 -0.02 -0.09 -0.04 1.87 1.72 2kxyA1 LYS 1 HB3 -0.00 0.03 0.08 -0.04 1.79 1.85 2kxyA1 LYS 1 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.45 2kxyA1 LYS 1 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 2kxyA1 LYS 1 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2kxyA1 LYS 1 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 2kxyA1 LYS 1 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2kxyA1 LYS 1 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2kxyA1 ILE 2 H -0.00 0.19 0.05 -0.55 8.25 7.95 2kxyA1 ILE 2 HA -0.00 -0.12 0.42 -0.75 4.18 3.73 2kxyA1 ILE 2 HB -0.00 0.21 0.13 -0.04 1.89 2.19 2kxyA1 ILE 2 HG12 -0.00 -0.04 -0.35 -0.04 1.49 1.06 2kxyA1 ILE 2 HG13 -0.00 -0.02 -0.06 -0.04 1.21 1.09 2kxyA1 ILE 2 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 2kxyA1 ILE 2 HD13 0.00 -0.00 0.05 -0.04 0.88 0.88 2kxyA1 SER 3 H -0.00 0.04 0.10 -0.55 8.46 8.06 2kxyA1 SER 3 HA -0.00 0.11 0.34 -0.75 4.49 4.19 2kxyA1 SER 3 HB2 -0.00 0.01 0.10 -0.04 3.95 4.01 2kxyA1 SER 3 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 2kxyA1 LEU 4 H 0.00 -0.06 -0.10 -0.55 8.37 7.66 2kxyA1 LEU 4 HA 0.00 0.03 0.45 -0.75 4.35 4.08 2kxyA1 LEU 4 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 2kxyA1 LEU 4 HB3 0.00 -0.01 0.07 -0.04 1.64 1.65 2kxyA1 LEU 4 HG 0.00 0.02 0.05 -0.04 1.64 1.67 2kxyA1 LEU 4 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 2kxyA1 LEU 4 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2kxyA1 ARG 5 H 0.00 0.09 0.12 -0.55 8.46 8.12 2kxyA1 ARG 5 HA -0.00 0.20 0.71 -0.75 4.34 4.50 2kxyA1 ARG 5 HB2 -0.00 -0.04 0.12 -0.04 1.90 1.94 2kxyA1 ARG 5 HB3 -0.00 -0.04 0.19 -0.04 1.80 1.92 2kxyA1 ARG 5 HG2 -0.00 0.10 -0.08 -0.04 1.67 1.64 2kxyA1 ARG 5 HG3 -0.00 0.16 -0.29 -0.04 1.67 1.50 2kxyA1 ARG 5 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 2kxyA1 ARG 5 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.14 2kxyA1 LYS 6 H 0.00 0.17 -0.09 -0.55 8.42 7.95 2kxyA1 LYS 6 HA 0.00 0.15 0.84 -0.75 4.32 4.56 2kxyA1 LYS 6 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 2kxyA1 LYS 6 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 2kxyA1 LYS 6 HG2 0.00 0.12 -0.04 -0.04 1.46 1.49 2kxyA1 LYS 6 HG3 0.00 -0.16 -0.38 -0.04 1.46 0.88 2kxyA1 LYS 6 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2kxyA1 LYS 6 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 2kxyA1 LYS 6 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2kxyA1 LYS 6 HE3 0.00 0.04 -0.03 -0.04 2.99 2.96 2kxyA1 LEU 7 H 0.00 0.29 0.21 -0.55 8.37 8.32 2kxyA1 LEU 7 HA 0.00 0.07 0.54 -0.75 4.35 4.22 2kxyA1 LEU 7 HB2 0.00 0.04 -0.37 -0.04 1.64 1.28 2kxyA1 LEU 7 HB3 0.00 0.03 -0.10 -0.04 1.64 1.54 2kxyA1 LEU 7 HG 0.00 -0.01 0.10 -0.04 1.64 1.69 2kxyA1 LEU 7 HD13 0.00 0.01 0.09 -0.04 0.93 0.99 2kxyA1 LEU 7 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2kxyA1 SER 8 H 0.00 0.25 0.21 -0.55 8.46 8.37 2kxyA1 SER 8 HA 0.00 0.34 0.93 -0.75 4.49 5.00 2kxyA1 SER 8 HB2 0.00 0.04 0.08 -0.04 3.95 4.04 2kxyA1 SER 8 HB3 0.00 -0.01 -0.15 -0.04 3.93 3.73 2kxyA1 LYS 9 H 0.00 0.46 0.34 -0.55 8.42 8.67 2kxyA1 LYS 9 HA 0.01 0.12 0.70 -0.75 4.32 4.39 2kxyA1 LYS 9 HB2 0.00 -0.02 -0.09 -0.04 1.87 1.72 2kxyA1 LYS 9 HB3 0.00 0.09 0.05 -0.04 1.79 1.90 2kxyA1 LYS 9 HG2 0.00 -0.07 -0.57 -0.04 1.46 0.78 2kxyA1 LYS 9 HG3 0.00 0.00 -0.13 -0.04 1.46 1.29 2kxyA1 LYS 9 HD2 0.00 0.02 0.05 -0.04 1.69 1.72 2kxyA1 LYS 9 HD3 0.01 0.07 0.20 -0.04 1.68 1.91 2kxyA1 LYS 9 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2kxyA1 LYS 9 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kxyA1 SER 10 H 0.02 0.20 0.18 -0.55 8.46 8.30 2kxyA1 SER 10 HA 0.02 0.32 0.95 -0.75 4.49 5.03 2kxyA1 SER 10 HB2 0.04 -0.02 -0.04 -0.04 3.95 3.90 2kxyA1 SER 10 HB3 0.05 -0.01 0.11 -0.04 3.93 4.04 2kxyA1 VAL 11 H -0.01 0.29 0.11 -0.55 8.24 8.09 2kxyA1 VAL 11 HA -0.03 0.29 0.77 -0.75 4.13 4.41 2kxyA1 VAL 11 HB -0.05 -0.05 -0.17 -0.04 2.12 1.81 2kxyA1 VAL 11 HG13 -0.02 0.02 -0.35 -0.04 0.97 0.58 2kxyA1 VAL 11 HG23 -0.03 -0.03 -0.11 -0.04 0.95 0.74 2kxyA1 PRO 12 HA -0.70 0.14 0.55 -0.51 4.44 3.91 2kxyA1 PRO 12 HB2 -0.17 0.00 0.00 -0.04 2.28 2.07 2kxyA1 PRO 12 HB3 -0.45 0.06 0.12 -0.04 2.02 1.71 2kxyA1 PRO 12 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2kxyA1 PRO 12 HG3 0.06 0.00 0.05 -0.04 2.03 2.10 2kxyA1 PRO 12 HD2 -0.05 0.21 0.21 -0.04 3.68 4.01 2kxyA1 PRO 12 HD3 0.01 0.14 -0.03 -0.04 3.65 3.73 2kxyA1 VAL 13 H -0.44 0.45 0.30 -0.55 8.24 7.99 2kxyA1 VAL 13 HA -0.14 0.16 0.73 -0.75 4.13 4.13 2kxyA1 VAL 13 HB -0.13 0.02 -0.07 -0.04 2.12 1.90 2kxyA1 VAL 13 HG13 -0.15 -0.00 -0.14 -0.04 0.97 0.64 2kxyA1 VAL 13 HG23 -0.29 0.02 0.02 -0.04 0.95 0.66 2kxyA1 LYS 14 H -0.10 0.76 0.27 -0.55 8.42 8.80 2kxyA1 LYS 14 HA -0.05 0.12 0.83 -0.75 4.32 4.46 2kxyA1 LYS 14 HB2 -0.05 -0.04 -0.00 -0.04 1.87 1.73 2kxyA1 LYS 14 HB3 -0.03 0.02 -0.08 -0.04 1.79 1.65 2kxyA1 LYS 14 HG2 -0.04 0.04 -0.16 -0.04 1.46 1.26 2kxyA1 LYS 14 HG3 -0.07 0.04 -0.42 -0.04 1.46 0.97 2kxyA1 LYS 14 HD2 -0.03 0.04 -0.13 -0.04 1.69 1.53 2kxyA1 LYS 14 HD3 -0.03 -0.04 -0.17 -0.04 1.68 1.39 2kxyA1 LYS 14 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.80 2kxyA1 LYS 14 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 2kxyA1 LEU 15 H -0.08 0.18 0.08 -0.55 8.37 8.01 2kxyA1 LEU 15 HA -0.14 0.24 0.71 -0.75 4.35 4.40 2kxyA1 LEU 15 HB2 -0.58 -0.03 0.07 -0.04 1.64 1.06 2kxyA1 LEU 15 HB3 -0.53 -0.01 -0.10 -0.04 1.64 0.96 2kxyA1 LEU 15 HG -0.16 0.19 -0.03 -0.04 1.64 1.60 2kxyA1 LEU 15 HD13 -0.08 -0.02 -0.28 -0.04 0.93 0.52 2kxyA1 LEU 15 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 2kxyA1 GLU 16 H -0.11 0.32 0.01 -0.55 8.60 8.27 2kxyA1 GLU 16 HA -0.05 0.14 0.83 -0.75 4.29 4.45 2kxyA1 GLU 16 HB2 -0.04 0.03 -0.16 -0.04 2.09 1.87 2kxyA1 GLU 16 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 2kxyA1 GLU 16 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 2kxyA1 GLU 16 HG3 -0.02 0.13 -0.24 -0.04 2.34 2.17 2kxyA1 LEU 17 H -0.03 0.17 0.07 -0.55 8.37 8.03 2kxyA1 LEU 17 HA -0.04 0.07 0.49 -0.75 4.35 4.12 2kxyA1 LEU 17 HB2 0.01 -0.00 0.11 -0.04 1.64 1.72 2kxyA1 LEU 17 HB3 0.01 0.03 -0.02 -0.04 1.64 1.63 2kxyA1 LEU 17 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 2kxyA1 LEU 17 HD13 0.10 0.01 -0.01 -0.04 0.93 1.00 2kxyA1 LEU 17 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 2kxyA1 THR 18 H -0.02 0.43 0.34 -0.55 8.28 8.48 2kxyA1 THR 18 HA -0.01 0.12 0.85 -0.75 4.39 4.60 2kxyA1 THR 18 HB -0.02 -0.04 -0.03 -0.04 4.32 4.20 2kxyA1 THR 18 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2kxyA1 GLY 19 H -0.00 0.16 0.10 -0.55 8.43 8.15 2kxyA1 GLY 19 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 2kxyA1 GLY 19 HA3 0.00 0.03 0.80 -0.51 4.01 4.33 2kxyA1 ASP 20 H 0.00 0.08 0.13 -0.55 8.40 8.07 2kxyA1 ASP 20 HA 0.01 0.09 0.56 -0.75 4.63 4.54 2kxyA1 ASP 20 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2kxyA1 ASP 20 HB3 0.01 0.12 0.02 -0.04 2.70 2.80 2kxyA1 LYS 21 H 0.01 0.10 0.12 -0.55 8.42 8.10 2kxyA1 LYS 21 HA 0.01 0.03 0.35 -0.75 4.32 3.96 2kxyA1 LYS 21 HB2 0.01 -0.02 0.07 -0.04 1.87 1.89 2kxyA1 LYS 21 HB3 0.02 0.15 -0.04 -0.04 1.79 1.88 2kxyA1 LYS 21 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.38 2kxyA1 LYS 21 HG3 0.02 -0.04 0.05 -0.04 1.46 1.44 2kxyA1 LYS 21 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 2kxyA1 LYS 21 HD3 0.02 0.07 -0.02 -0.04 1.68 1.70 2kxyA1 LYS 21 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2kxyA1 LYS 21 HE3 0.02 0.01 0.02 -0.04 2.99 3.01 2kxyA1 ALA 22 H 0.01 0.14 0.13 -0.55 8.40 8.13 2kxyA1 ALA 22 HA 0.01 0.04 0.44 -0.75 4.34 4.08 2kxyA1 ALA 22 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 2kxyA1 SER 23 H 0.01 0.13 0.20 -0.55 8.46 8.25 2kxyA1 SER 23 HA 0.01 0.17 0.44 -0.75 4.49 4.36 2kxyA1 SER 23 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2kxyA1 SER 23 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 2kxyA1 ASN 24 H 0.01 0.03 -0.21 -0.55 8.53 7.81 2kxyA1 ASN 24 HA 0.01 0.15 0.60 -0.75 4.76 4.76 2kxyA1 ASN 24 HB2 0.01 0.02 0.16 -0.04 2.88 3.02 2kxyA1 ASN 24 HB3 0.01 -0.01 0.06 -0.04 2.79 2.80 2kxyA1 ASN 24 HD21 0.01 0.01 -0.12 -0.04 7.03 6.88 2kxyA1 ASN 24 HD22 0.01 0.03 -0.04 -0.04 7.74 7.69 2kxyA1 VAL 25 H 0.01 0.30 -0.62 -0.55 8.24 7.38 2kxyA1 VAL 25 HA 0.01 0.22 0.92 -0.75 4.13 4.53 2kxyA1 VAL 25 HB 0.01 0.02 0.05 -0.04 2.12 2.16 2kxyA1 VAL 25 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 2kxyA1 VAL 25 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 2kxyA1 SER 26 H 0.01 0.40 0.12 -0.55 8.46 8.45 2kxyA1 SER 26 HA 0.02 0.10 0.47 -0.75 4.49 4.33 2kxyA1 SER 26 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.85 2kxyA1 SER 26 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 2kxyA1 SER 27 H 0.01 0.21 0.09 -0.55 8.46 8.23 2kxyA1 SER 27 HA 0.02 0.12 0.44 -0.75 4.49 4.32 2kxyA1 SER 27 HB2 0.01 0.15 -0.16 -0.04 3.95 3.91 2kxyA1 SER 27 HB3 0.01 -0.06 -0.13 -0.04 3.93 3.71 2kxyA1 ILE 28 H 0.03 0.23 0.16 -0.55 8.25 8.12 2kxyA1 ILE 28 HA 0.03 0.22 0.92 -0.75 4.18 4.59 2kxyA1 ILE 28 HB 0.06 -0.04 0.00 -0.04 1.89 1.87 2kxyA1 ILE 28 HG12 0.03 0.03 -0.10 -0.04 1.49 1.40 2kxyA1 ILE 28 HG13 0.03 -0.13 -0.48 -0.04 1.21 0.59 2kxyA1 ILE 28 HG23 0.07 0.04 -0.11 -0.04 0.93 0.89 2kxyA1 ILE 28 HD13 0.03 0.01 -0.07 -0.04 0.88 0.80 2kxyA1 SER 29 H 0.04 0.52 0.29 -0.55 8.46 8.76 2kxyA1 SER 29 HA -0.02 0.15 0.81 -0.75 4.49 4.68 2kxyA1 SER 29 HB2 -0.05 0.02 -0.11 -0.04 3.95 3.77 2kxyA1 SER 29 HB3 -0.04 -0.03 0.01 -0.04 3.93 3.83 2kxyA1 TYR 30 H -0.46 0.26 0.23 -0.55 8.29 7.77 2kxyA1 TYR 30 HA 0.01 0.32 0.89 -0.75 4.56 5.03 2kxyA1 TYR 30 HB2 0.05 0.02 0.03 -0.04 3.06 3.13 2kxyA1 TYR 30 HB3 0.03 0.03 -0.17 -0.04 2.98 2.82 2kxyA1 TYR 30 HD2 0.09 0.00 -0.27 -0.04 7.15 6.93 2kxyA1 TYR 30 HE2 0.09 0.01 -0.02 -0.04 6.85 6.89 2kxyA1 SER 31 H 0.14 0.35 0.32 -0.55 8.46 8.72 2kxyA1 SER 31 HA -0.16 0.17 0.73 -0.75 4.49 4.48 2kxyA1 SER 31 HB2 -0.07 -0.04 0.01 -0.04 3.95 3.81 2kxyA1 SER 31 HB3 -0.23 0.02 0.12 -0.04 3.93 3.79 2kxyA1 PHE 32 H -0.70 0.31 0.19 -0.55 8.34 7.58 2kxyA1 PHE 32 HA 0.05 0.23 0.83 -0.75 4.62 4.98 2kxyA1 PHE 32 HB2 0.06 -0.24 0.05 -0.04 3.15 2.98 2kxyA1 PHE 32 HB3 0.08 0.12 -0.10 -0.04 3.06 3.11 2kxyA1 PHE 32 HD2 0.12 -0.07 -0.50 -0.04 7.28 6.79 2kxyA1 PHE 32 HE2 0.11 0.06 -0.08 -0.04 7.38 7.44 2kxyA1 PHE 32 HZ 0.09 0.02 -0.01 -0.04 7.32 7.38 2kxyA1 ASP 33 H 0.18 0.22 0.23 -0.55 8.40 8.49 2kxyA1 ASP 33 HA 0.05 0.14 0.54 -0.75 4.63 4.61 2kxyA1 ASP 33 HB2 0.09 -0.08 0.17 -0.04 2.71 2.85 2kxyA1 ASP 33 HB3 0.06 0.06 0.09 -0.04 2.70 2.87 2kxyA1 ARG 34 H 0.28 -0.14 0.01 -0.55 8.46 8.05 2kxyA1 ARG 34 HA 0.20 0.25 0.79 -0.75 4.34 4.83 2kxyA1 ARG 34 HB2 0.11 -0.10 0.17 -0.04 1.90 2.04 2kxyA1 ARG 34 HB3 0.11 0.10 0.09 -0.04 1.80 2.06 2kxyA1 ARG 34 HG2 0.08 0.13 -0.05 -0.04 1.67 1.79 2kxyA1 ARG 34 HG3 0.09 -0.16 -0.36 -0.04 1.67 1.20 2kxyA1 ARG 34 HD2 0.05 0.06 0.04 -0.04 3.22 3.33 2kxyA1 ARG 34 HD3 0.04 0.00 0.00 -0.04 3.22 3.23 2kxyA1 GLY 35 H 0.13 -0.03 0.13 -0.55 8.43 8.12 2kxyA1 GLY 35 HA2 -0.26 0.02 0.29 -0.51 4.01 3.54 2kxyA1 GLY 35 HA3 -0.96 0.14 0.38 -0.51 4.01 3.06 2kxyA1 HIS 36 H 0.09 0.04 -0.45 -0.55 8.41 7.55 2kxyA1 HIS 36 HA -0.08 0.13 0.62 -0.75 4.63 4.55 2kxyA1 HIS 36 HB2 -0.02 -0.03 -0.08 -0.04 3.26 3.10 2kxyA1 HIS 36 HB3 -0.03 0.00 -0.10 -0.04 3.20 3.03 2kxyA1 HIS 36 HD2 -0.03 -0.03 -0.08 -0.04 6.97 6.79 2kxyA1 HIS 36 HE1 -0.08 -0.03 -0.01 -0.04 7.75 7.58 2kxyA1 VAL 37 H -0.01 0.27 0.09 -0.55 8.24 8.04 2kxyA1 VAL 37 HA 0.02 0.16 0.79 -0.75 4.13 4.34 2kxyA1 VAL 37 HB -0.01 -0.02 -0.19 -0.04 2.12 1.87 2kxyA1 VAL 37 HG13 -0.04 0.02 -0.16 -0.04 0.97 0.75 2kxyA1 VAL 37 HG23 -0.00 0.03 -0.09 -0.04 0.95 0.85 2kxyA1 THR 38 H 0.01 0.25 0.24 -0.55 8.28 8.24 2kxyA1 THR 38 HA 0.01 0.30 0.92 -0.75 4.39 4.87 2kxyA1 THR 38 HB 0.01 0.06 0.18 -0.04 4.32 4.53 2kxyA1 THR 38 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 2kxyA1 ILE 39 H 0.00 0.55 0.38 -0.55 8.25 8.63 2kxyA1 ILE 39 HA -0.00 0.30 0.91 -0.75 4.18 4.64 2kxyA1 ILE 39 HB -0.01 -0.05 -0.16 -0.04 1.89 1.63 2kxyA1 ILE 39 HG12 -0.00 0.19 -0.07 -0.04 1.49 1.57 2kxyA1 ILE 39 HG13 -0.00 -0.10 -0.15 -0.04 1.21 0.92 2kxyA1 ILE 39 HG23 -0.01 0.00 -0.31 -0.04 0.93 0.57 2kxyA1 ILE 39 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 2kxyA1 VAL 40 H -0.00 0.37 0.26 -0.55 8.24 8.32 2kxyA1 VAL 40 HA -0.00 0.27 0.98 -0.75 4.13 4.62 2kxyA1 VAL 40 HB -0.00 -0.04 0.17 -0.04 2.12 2.21 2kxyA1 VAL 40 HG13 -0.00 0.05 0.07 -0.04 0.97 1.05 2kxyA1 VAL 40 HG23 0.00 0.02 -0.16 -0.04 0.95 0.76 2kxyA1 GLY 41 H -0.00 0.39 0.20 -0.55 8.43 8.47 2kxyA1 GLY 41 HA2 -0.00 0.06 0.37 -0.51 4.01 3.92 2kxyA1 GLY 41 HA3 -0.00 0.14 0.61 -0.51 4.01 4.25 2kxyA1 SER 42 H -0.00 0.24 0.19 -0.55 8.46 8.34 2kxyA1 SER 42 HA -0.00 0.16 0.52 -0.75 4.49 4.41 2kxyA1 SER 42 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.98 2kxyA1 SER 42 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 2kxyA1 GLN 43 H -0.00 0.23 0.16 -0.55 8.47 8.31 2kxyA1 GLN 43 HA -0.00 0.14 0.36 -0.75 4.36 4.10 2kxyA1 GLN 43 HB2 -0.00 0.07 0.09 -0.04 2.15 2.27 2kxyA1 GLN 43 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.04 2kxyA1 GLN 43 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.36 2kxyA1 GLN 43 HG3 -0.00 -0.01 -0.15 -0.04 2.39 2.19 2kxyA1 GLN 43 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.87 2kxyA1 GLN 43 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.64 2kxyA1 GLU 44 H -0.00 0.07 -0.16 -0.55 8.60 7.97 2kxyA1 GLU 44 HA -0.00 0.13 0.35 -0.75 4.29 4.01 2kxyA1 GLU 44 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.03 2kxyA1 GLU 44 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.00 2kxyA1 GLU 44 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2kxyA1 GLU 44 HG3 -0.00 -0.08 0.06 -0.04 2.34 2.27 2kxyA1 ALA 45 H -0.00 0.05 -0.35 -0.55 8.40 7.55 2kxyA1 ALA 45 HA -0.00 0.09 0.35 -0.75 4.34 4.02 2kxyA1 ALA 45 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.35 2kxyA1 MET 46 H -0.00 0.29 -0.38 -0.55 8.47 7.83 2kxyA1 MET 46 HA -0.01 0.04 0.30 -0.75 4.52 4.10 2kxyA1 MET 46 HB2 -0.00 0.08 0.04 -0.04 2.15 2.23 2kxyA1 MET 46 HB3 -0.00 0.02 -0.11 -0.04 2.03 1.90 2kxyA1 MET 46 HG2 -0.00 -0.04 -0.22 -0.04 2.63 2.33 2kxyA1 MET 46 HG3 -0.00 0.13 -0.20 -0.04 2.56 2.45 2kxyA1 MET 46 HE3 -0.00 0.03 -0.35 -0.04 2.10 1.73 2kxyA1 ASP 47 H -0.00 0.46 -0.24 -0.55 8.40 8.07 2kxyA1 ASP 47 HA -0.00 0.05 0.33 -0.75 4.63 4.25 2kxyA1 ASP 47 HB2 -0.00 0.08 0.07 -0.04 2.71 2.82 2kxyA1 ASP 47 HB3 -0.00 -0.05 0.02 -0.04 2.70 2.62 2kxyA1 LYS 48 H -0.01 0.19 -0.65 -0.55 8.42 7.39 2kxyA1 LYS 48 HA -0.01 0.03 0.49 -0.75 4.32 4.08 2kxyA1 LYS 48 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.88 2kxyA1 LYS 48 HB3 -0.01 0.15 0.09 -0.04 1.79 1.98 2kxyA1 LYS 48 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.28 2kxyA1 LYS 48 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2kxyA1 LYS 48 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2kxyA1 LYS 48 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2kxyA1 LYS 48 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2kxyA1 LYS 48 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2kxyA1 ILE 49 H -0.01 0.31 -0.21 -0.55 8.25 7.79 2kxyA1 ILE 49 HA -0.01 0.00 0.67 -0.75 4.18 4.09 2kxyA1 ILE 49 HB -0.01 0.04 0.06 -0.04 1.89 1.93 2kxyA1 ILE 49 HG12 -0.01 -0.03 -0.08 -0.04 1.49 1.33 2kxyA1 ILE 49 HG13 -0.01 0.16 -0.03 -0.04 1.21 1.28 2kxyA1 ILE 49 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 2kxyA1 ILE 49 HD13 -0.01 -0.04 -0.21 -0.04 0.88 0.58 2kxyA1 ASP 50 H -0.02 0.12 0.18 -0.55 8.40 8.14 2kxyA1 ASP 50 HA -0.01 0.19 0.67 -0.75 4.63 4.73 2kxyA1 ASP 50 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.67 2kxyA1 ASP 50 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.66 2kxyA1 SER 51 H -0.03 0.09 0.11 -0.55 8.46 8.09 2kxyA1 SER 51 HA -0.05 0.13 0.33 -0.75 4.49 4.14 2kxyA1 SER 51 HB2 -0.06 0.11 -0.00 -0.04 3.95 3.96 2kxyA1 SER 51 HB3 -0.04 0.17 -0.16 -0.04 3.93 3.86 2kxyA1 ILE 52 H -0.08 0.48 0.06 -0.55 8.25 8.17 2kxyA1 ILE 52 HA -0.04 0.11 0.81 -0.75 4.18 4.30 2kxyA1 ILE 52 HB -0.08 -0.03 0.02 -0.04 1.89 1.76 2kxyA1 ILE 52 HG12 -0.06 0.05 -0.22 -0.04 1.49 1.22 2kxyA1 ILE 52 HG13 -0.05 -0.03 -0.17 -0.04 1.21 0.92 2kxyA1 ILE 52 HG23 -0.04 0.01 -0.17 -0.04 0.93 0.69 2kxyA1 ILE 52 HD13 -0.03 0.02 -0.29 -0.04 0.88 0.54 2kxyA1 THR 53 H -0.04 0.17 0.15 -0.55 8.28 8.01 2kxyA1 THR 53 HA -0.05 0.25 0.69 -0.75 4.39 4.52 2kxyA1 THR 53 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 2kxyA1 THR 53 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 2kxyA1 VAL 54 H -0.07 0.65 0.20 -0.55 8.24 8.47 2kxyA1 VAL 54 HA -0.05 0.21 0.82 -0.75 4.13 4.36 2kxyA1 VAL 54 HB -0.08 -0.08 0.00 -0.04 2.12 1.92 2kxyA1 VAL 54 HG13 -0.05 0.00 -0.14 -0.04 0.97 0.74 2kxyA1 VAL 54 HG23 -0.06 0.03 -0.33 -0.04 0.95 0.55 2kxyA1 PRO 55 HA -0.06 0.15 0.64 -0.51 4.44 4.65 2kxyA1 PRO 55 HB2 -0.03 -0.01 -0.02 -0.04 2.28 2.18 2kxyA1 PRO 55 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 2kxyA1 PRO 55 HG2 -0.03 0.01 0.05 -0.04 2.03 2.02 2kxyA1 PRO 55 HG3 -0.03 0.03 0.02 -0.04 2.03 2.02 2kxyA1 PRO 55 HD2 -0.03 0.12 0.18 -0.04 3.68 3.90 2kxyA1 PRO 55 HD3 -0.04 0.16 -0.15 -0.04 3.65 3.58 2kxyA1 VAL 56 H -0.05 0.36 0.24 -0.55 8.24 8.23 2kxyA1 VAL 56 HA -0.03 0.11 0.75 -0.75 4.13 4.20 2kxyA1 VAL 56 HB -0.05 0.08 -0.22 -0.04 2.12 1.89 2kxyA1 VAL 56 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.72 2kxyA1 VAL 56 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 2kxyA1 ASP 57 H -0.01 0.16 0.12 -0.55 8.40 8.12 2kxyA1 ASP 57 HA -0.01 0.30 0.70 -0.75 4.63 4.87 2kxyA1 ASP 57 HB2 -0.00 0.02 0.16 -0.04 2.71 2.85 2kxyA1 ASP 57 HB3 -0.00 -0.11 0.08 -0.04 2.70 2.63 2kxyA1 ILE 58 H -0.00 0.47 0.33 -0.55 8.25 8.50 2kxyA1 ILE 58 HA 0.01 0.16 0.71 -0.75 4.18 4.31 2kxyA1 ILE 58 HB 0.02 0.02 0.01 -0.04 1.89 1.90 2kxyA1 ILE 58 HG12 0.00 0.18 -0.12 -0.04 1.49 1.52 2kxyA1 ILE 58 HG13 0.01 0.05 -0.44 -0.04 1.21 0.79 2kxyA1 ILE 58 HG23 0.01 0.03 -0.13 -0.04 0.93 0.81 2kxyA1 ILE 58 HD13 0.02 0.02 -0.24 -0.04 0.88 0.64 2kxyA1 SER 59 H 0.00 0.03 0.05 -0.55 8.46 8.00 2kxyA1 SER 59 HA 0.01 0.24 0.42 -0.75 4.49 4.40 2kxyA1 SER 59 HB2 0.00 -0.05 0.07 -0.04 3.95 3.94 2kxyA1 SER 59 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2kxyA1 GLN 60 H 0.00 0.04 -0.30 -0.55 8.47 7.67 2kxyA1 GLN 60 HA 0.00 0.13 0.48 -0.75 4.36 4.22 2kxyA1 GLN 60 HB2 0.00 0.03 -0.06 -0.04 2.15 2.08 2kxyA1 GLN 60 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2kxyA1 GLN 60 HG2 0.00 0.05 -0.05 -0.04 2.40 2.35 2kxyA1 GLN 60 HG3 0.00 -0.11 -0.06 -0.04 2.39 2.18 2kxyA1 GLN 60 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2kxyA1 GLN 60 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2kxyA1 VAL 61 H 0.01 0.12 -0.78 -0.55 8.24 7.03 2kxyA1 VAL 61 HA 0.01 0.04 0.66 -0.75 4.13 4.09 2kxyA1 VAL 61 HB 0.01 0.09 0.16 -0.04 2.12 2.35 2kxyA1 VAL 61 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 2kxyA1 VAL 61 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 2kxyA1 THR 62 H 0.01 0.12 0.18 -0.55 8.28 8.04 2kxyA1 THR 62 HA 0.01 0.15 0.67 -0.75 4.39 4.47 2kxyA1 THR 62 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 2kxyA1 THR 62 HG23 0.01 0.01 -0.33 -0.04 1.22 0.87 2kxyA1 GLU 63 H 0.01 0.06 0.15 -0.55 8.60 8.27 2kxyA1 GLU 63 HA 0.01 0.13 0.71 -0.75 4.29 4.38 2kxyA1 GLU 63 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.03 2kxyA1 GLU 63 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 2kxyA1 GLU 63 HG2 0.01 0.12 -0.01 -0.04 2.34 2.41 2kxyA1 GLU 63 HG3 0.01 -0.12 -0.52 -0.04 2.34 1.67 2kxyA1 ASP 64 H 0.01 0.12 0.19 -0.55 8.40 8.16 2kxyA1 ASP 64 HA 0.01 0.27 0.64 -0.75 4.63 4.80 2kxyA1 ASP 64 HB2 0.01 -0.05 0.23 -0.04 2.71 2.86 2kxyA1 ASP 64 HB3 0.01 -0.01 0.18 -0.04 2.70 2.83 2kxyA1 THR 65 H 0.02 0.48 0.41 -0.55 8.28 8.64 2kxyA1 THR 65 HA 0.01 0.06 0.48 -0.75 4.39 4.19 2kxyA1 THR 65 HB 0.01 0.15 -0.09 -0.04 4.32 4.35 2kxyA1 THR 65 HG23 0.01 0.04 -0.11 -0.04 1.22 1.12 2kxyA1 SER 66 H 0.01 0.27 0.24 -0.55 8.46 8.44 2kxyA1 SER 66 HA 0.03 0.21 0.88 -0.75 4.49 4.85 2kxyA1 SER 66 HB2 0.03 0.04 0.02 -0.04 3.95 4.00 2kxyA1 SER 66 HB3 0.02 -0.04 -0.13 -0.04 3.93 3.74 2kxyA1 LYS 67 H 0.02 0.39 0.29 -0.55 8.42 8.57 2kxyA1 LYS 67 HA 0.01 0.10 0.83 -0.75 4.32 4.51 2kxyA1 LYS 67 HB2 0.01 -0.01 0.01 -0.04 1.87 1.84 2kxyA1 LYS 67 HB3 0.01 0.08 0.03 -0.04 1.79 1.86 2kxyA1 LYS 67 HG2 0.01 0.09 -0.02 -0.04 1.46 1.50 2kxyA1 LYS 67 HG3 0.01 -0.11 -0.48 -0.04 1.46 0.84 2kxyA1 LYS 67 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 2kxyA1 LYS 67 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2kxyA1 LYS 67 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2kxyA1 LYS 67 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 2kxyA1 THR 68 H 0.01 0.14 0.17 -0.55 8.28 8.05 2kxyA1 THR 68 HA 0.01 0.15 0.72 -0.75 4.39 4.52 2kxyA1 THR 68 HB 0.01 0.00 0.12 -0.04 4.32 4.41 2kxyA1 THR 68 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2kxyA1 LEU 69 H 0.01 0.29 0.29 -0.55 8.37 8.42 2kxyA1 LEU 69 HA -0.00 0.11 0.86 -0.75 4.35 4.57 2kxyA1 LEU 69 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 2kxyA1 LEU 69 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.63 2kxyA1 LEU 69 HG 0.00 0.06 -0.28 -0.04 1.64 1.39 2kxyA1 LEU 69 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.76 2kxyA1 LEU 69 HD23 -0.01 0.05 -0.15 -0.04 0.89 0.74 2kxyA1 GLU 70 H -0.01 0.14 0.16 -0.55 8.60 8.35 2kxyA1 GLU 70 HA -0.01 0.35 0.89 -0.75 4.29 4.77 2kxyA1 GLU 70 HB2 -0.01 0.07 0.03 -0.04 2.09 2.14 2kxyA1 GLU 70 HB3 -0.00 -0.03 0.04 -0.04 1.99 1.95 2kxyA1 GLU 70 HG2 -0.01 -0.05 0.15 -0.04 2.34 2.40 2kxyA1 GLU 70 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 2kxyA1 LEU 71 H -0.01 0.53 0.31 -0.55 8.37 8.65 2kxyA1 LEU 71 HA -0.02 0.13 0.82 -0.75 4.35 4.53 2kxyA1 LEU 71 HB2 -0.02 -0.08 0.04 -0.04 1.64 1.54 2kxyA1 LEU 71 HB3 -0.03 0.01 -0.06 -0.04 1.64 1.52 2kxyA1 LEU 71 HG -0.02 0.12 -0.24 -0.04 1.64 1.45 2kxyA1 LEU 71 HD13 -0.04 -0.03 -0.20 -0.04 0.93 0.61 2kxyA1 LEU 71 HD23 -0.03 0.04 -0.31 -0.04 0.89 0.54 2kxyA1 LYS 72 H -0.02 0.27 0.18 -0.55 8.42 8.30 2kxyA1 LYS 72 HA -0.01 0.12 0.77 -0.75 4.32 4.44 2kxyA1 LYS 72 HB2 -0.01 0.05 -0.20 -0.04 1.87 1.67 2kxyA1 LYS 72 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.72 2kxyA1 LYS 72 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.25 2kxyA1 LYS 72 HG3 -0.01 0.03 0.11 -0.04 1.46 1.55 2kxyA1 LYS 72 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2kxyA1 LYS 72 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2kxyA1 LYS 72 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.86 2kxyA1 LYS 72 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 2kxyA1 ALA 73 H -0.01 0.28 0.17 -0.55 8.40 8.29 2kxyA1 ALA 73 HA -0.01 0.11 0.68 -0.75 4.34 4.36 2kxyA1 ALA 73 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.25 2kxyA1 GLU 74 H -0.01 0.19 0.12 -0.55 8.60 8.35 2kxyA1 GLU 74 HA -0.01 0.08 0.70 -0.75 4.29 4.31 2kxyA1 GLU 74 HB2 -0.01 0.02 0.20 -0.04 2.09 2.26 2kxyA1 GLU 74 HB3 -0.01 0.03 0.03 -0.04 1.99 2.01 2kxyA1 GLU 74 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 2kxyA1 GLU 74 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2kxyA1 GLY 75 H -0.01 0.25 0.21 -0.55 8.43 8.34 2kxyA1 GLY 75 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.84 2kxyA1 GLY 75 HA3 -0.01 0.17 0.75 -0.51 4.01 4.41 2kxyA1 VAL 76 H -0.01 0.26 -0.11 -0.55 8.24 7.83 2kxyA1 VAL 76 HA -0.00 0.24 0.86 -0.75 4.13 4.46 2kxyA1 VAL 76 HB -0.01 -0.03 -0.20 -0.04 2.12 1.84 2kxyA1 VAL 76 HG13 -0.01 -0.01 -0.47 -0.04 0.97 0.44 2kxyA1 VAL 76 HG23 -0.01 -0.01 -0.32 -0.04 0.95 0.57 2kxyA1 THR 77 H -0.00 0.80 0.36 -0.55 8.28 8.88 2kxyA1 THR 77 HA -0.00 0.12 0.88 -0.75 4.39 4.63 2kxyA1 THR 77 HB -0.00 -0.04 0.24 -0.04 4.32 4.48 2kxyA1 THR 77 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 2kxyA1 VAL 78 H -0.01 0.20 0.17 -0.55 8.24 8.06 2kxyA1 VAL 78 HA -0.01 0.17 0.74 -0.75 4.13 4.28 2kxyA1 VAL 78 HB -0.01 0.13 0.09 -0.04 2.12 2.29 2kxyA1 VAL 78 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 2kxyA1 VAL 78 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 2kxyA1 GLN 79 H -0.00 0.56 0.29 -0.55 8.47 8.78 2kxyA1 GLN 79 HA -0.00 0.12 0.37 -0.75 4.36 4.10 2kxyA1 GLN 79 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 2kxyA1 GLN 79 HB3 -0.00 0.11 -0.17 -0.04 2.02 1.92 2kxyA1 GLN 79 HG2 0.00 0.07 -0.17 -0.04 2.40 2.26 2kxyA1 GLN 79 HG3 0.00 -0.01 -0.00 -0.04 2.39 2.34 2kxyA1 GLN 79 HE21 0.00 0.00 -0.07 -0.04 6.97 6.87 2kxyA1 GLN 79 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2kxyA1 PRO 80 HA 0.00 0.13 0.35 -0.51 4.44 4.41 2kxyA1 PRO 80 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 2kxyA1 PRO 80 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 2kxyA1 PRO 80 HG2 0.01 0.03 0.15 -0.04 2.03 2.19 2kxyA1 PRO 80 HG3 0.01 0.06 0.15 -0.04 2.03 2.21 2kxyA1 PRO 80 HD2 0.01 0.08 0.45 -0.04 3.68 4.17 2kxyA1 PRO 80 HD3 0.01 0.12 0.28 -0.04 3.65 4.02 2kxyA1 SER 81 H 0.00 0.16 -0.27 -0.55 8.46 7.81 2kxyA1 SER 81 HA -0.01 0.01 0.18 -0.75 4.49 3.91 2kxyA1 SER 81 HB2 -0.01 0.13 0.16 -0.04 3.95 4.19 2kxyA1 SER 81 HB3 -0.01 0.09 -0.59 -0.04 3.93 3.39 2kxyA1 THR 82 H 0.00 0.05 -0.39 -0.55 8.28 7.40 2kxyA1 THR 82 HA 0.00 0.32 0.84 -0.75 4.39 4.80 2kxyA1 THR 82 HB 0.01 -0.04 -0.06 -0.04 4.32 4.19 2kxyA1 THR 82 HG23 0.00 0.07 -0.20 -0.04 1.22 1.05 2kxyA1 VAL 83 H 0.01 0.39 0.23 -0.55 8.24 8.32 2kxyA1 VAL 83 HA 0.04 0.08 0.64 -0.75 4.13 4.13 2kxyA1 VAL 83 HB 0.06 -0.08 0.05 -0.04 2.12 2.11 2kxyA1 VAL 83 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 2kxyA1 VAL 83 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2kxyA1 LYS 84 H 0.06 0.10 0.19 -0.55 8.42 8.21 2kxyA1 LYS 84 HA 0.04 0.16 0.75 -0.75 4.32 4.51 2kxyA1 LYS 84 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 2kxyA1 LYS 84 HB3 0.05 -0.05 0.11 -0.04 1.79 1.85 2kxyA1 LYS 84 HG2 0.04 0.01 -0.29 -0.04 1.46 1.17 2kxyA1 LYS 84 HG3 0.03 0.02 -0.07 -0.04 1.46 1.40 2kxyA1 LYS 84 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 2kxyA1 LYS 84 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.57 2kxyA1 LYS 84 HE2 0.02 -0.01 -0.14 -0.04 2.99 2.82 2kxyA1 LYS 84 HE3 0.02 0.02 -0.10 -0.04 2.99 2.88 2kxyA1 VAL 85 H 0.04 0.29 0.20 -0.55 8.24 8.23 2kxyA1 VAL 85 HA 0.11 0.26 0.99 -0.75 4.13 4.73 2kxyA1 VAL 85 HB 0.05 0.03 0.16 -0.04 2.12 2.31 2kxyA1 VAL 85 HG13 0.11 0.05 -0.08 -0.04 0.97 1.00 2kxyA1 VAL 85 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 2kxyA1 ASN 86 H 0.07 0.29 0.19 -0.55 8.53 8.53 2kxyA1 ASN 86 HA 0.04 0.22 0.93 -0.75 4.76 5.19 2kxyA1 ASN 86 HB2 0.02 -0.05 0.09 -0.04 2.88 2.90 2kxyA1 ASN 86 HB3 0.02 0.05 -0.05 -0.04 2.79 2.76 2kxyA1 ASN 86 HD21 0.00 0.01 -0.10 -0.04 7.03 6.90 2kxyA1 ASN 86 HD22 0.01 0.00 -0.13 -0.04 7.74 7.58 2kxyA1 LEU 87 H 0.04 0.70 0.37 -0.55 8.37 8.93 2kxyA1 LEU 87 HA 0.08 0.27 0.99 -0.75 4.35 4.93 2kxyA1 LEU 87 HB2 0.04 -0.02 0.17 -0.04 1.64 1.78 2kxyA1 LEU 87 HB3 0.05 0.04 -0.01 -0.04 1.64 1.68 2kxyA1 LEU 87 HG 0.05 -0.01 -0.14 -0.04 1.64 1.49 2kxyA1 LEU 87 HD13 0.02 -0.00 -0.10 -0.04 0.93 0.81 2kxyA1 LEU 87 HD23 0.10 0.02 -0.18 -0.04 0.89 0.78 2kxyA1 LYS 88 H 0.04 0.40 0.16 -0.55 8.42 8.46 2kxyA1 LYS 88 HA 0.01 0.03 0.70 -0.75 4.32 4.31 2kxyA1 LYS 88 HB2 -0.00 -0.00 -0.03 -0.04 1.87 1.79 2kxyA1 LYS 88 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.76 2kxyA1 LYS 88 HG2 -0.00 0.06 -0.33 -0.04 1.46 1.15 2kxyA1 LYS 88 HG3 -0.00 -0.01 0.00 -0.04 1.46 1.41 2kxyA1 LYS 88 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.56 2kxyA1 LYS 88 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.50 2kxyA1 LYS 88 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2kxyA1 LYS 88 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 2kxyA1 VAL 89 H 0.01 0.11 0.12 -0.55 8.24 7.94 2kxyA1 VAL 89 HA 0.02 0.16 0.77 -0.75 4.13 4.32 2kxyA1 VAL 89 HB 0.01 -0.08 -0.12 -0.04 2.12 1.88 2kxyA1 VAL 89 HG13 0.01 0.03 -0.33 -0.04 0.97 0.64 2kxyA1 VAL 89 HG23 0.02 0.00 -0.50 -0.04 0.95 0.43 2kxyA1 THR 90 H 0.01 0.44 0.23 -0.55 8.28 8.41 2kxyA1 THR 90 HA -0.00 0.09 0.79 -0.75 4.39 4.52 2kxyA1 THR 90 HB 0.00 -0.10 0.21 -0.04 4.32 4.39 2kxyA1 THR 90 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 2kxyA1 GLN 91 H -0.00 0.15 0.16 -0.55 8.47 8.23 2kxyA1 GLN 91 HA 0.00 0.20 0.70 -0.75 4.36 4.51 2kxyA1 GLN 91 HB2 -0.00 -0.04 0.12 -0.04 2.15 2.19 2kxyA1 GLN 91 HB3 0.00 0.09 0.08 -0.04 2.02 2.15 2kxyA1 GLN 91 HG2 0.00 -0.02 0.06 -0.04 2.40 2.39 2kxyA1 GLN 91 HG3 0.00 -0.01 0.06 -0.04 2.39 2.39 2kxyA1 GLN 91 HE21 0.00 -0.07 -0.34 -0.04 6.97 6.53 2kxyA1 GLN 91 HE22 0.01 0.16 -0.11 -0.04 7.69 7.70 2kxyA1 LYS 92 H 0.01 0.43 0.23 -0.55 8.42 8.53 2kxyA1 LYS 92 HA 0.01 0.01 0.44 -0.75 4.32 4.03 2kxyA1 LYS 92 HB2 0.02 -0.00 -0.17 -0.04 1.87 1.68 2kxyA1 LYS 92 HB3 0.02 0.02 0.02 -0.04 1.79 1.80 2kxyA1 LYS 92 HG2 0.03 -0.05 -0.26 -0.04 1.46 1.14 2kxyA1 LYS 92 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 2kxyA1 LYS 92 HD2 0.02 0.09 -0.10 -0.04 1.69 1.66 2kxyA1 LYS 92 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2kxyA1 LYS 92 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2kxyA1 LYS 92 HE3 0.04 -0.06 -0.09 -0.04 2.99 2.83 2kxyA1 LEU 93 H 0.02 0.19 0.13 -0.55 8.37 8.17 2kxyA1 LEU 93 HA 0.02 0.04 0.66 -0.75 4.35 4.32 2kxyA1 LEU 93 HB2 -0.00 0.07 -0.32 -0.04 1.64 1.35 2kxyA1 LEU 93 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 2kxyA1 LEU 93 HG 0.01 0.05 0.05 -0.04 1.64 1.70 2kxyA1 LEU 93 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2kxyA1 LEU 93 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 2kxyA1 GLU 94 H 0.03 0.09 0.11 -0.55 8.60 8.29 2kxyA1 GLU 94 HA 0.13 0.06 0.44 -0.75 4.29 4.17 2kxyA1 GLU 94 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2kxyA1 GLU 94 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 2kxyA1 GLU 94 HG2 0.03 0.03 0.02 -0.04 2.34 2.37 2kxyA1 GLU 94 HG3 0.02 -0.03 0.05 -0.04 2.34 2.33 2kxyA1 HIS 95 H -0.09 0.21 0.17 -0.55 8.41 8.16 2kxyA1 HIS 95 HA -0.23 0.09 0.46 -0.75 4.63 4.20 2kxyA1 HIS 95 HB2 -0.11 -0.15 0.16 -0.04 3.26 3.13 2kxyA1 HIS 95 HB3 -0.07 0.18 -0.15 -0.04 3.20 3.10 2kxyA1 HIS 95 HD2 -0.10 -0.03 -0.02 -0.04 6.97 6.78 2kxyA1 HIS 95 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.70 2kxyA1 HIS 96 H -0.18 0.12 0.12 -0.55 8.41 7.92 2kxyA1 HIS 96 HA -0.08 0.02 0.47 -0.75 4.63 4.28 2kxyA1 HIS 96 HB2 -0.02 -0.01 0.09 -0.04 3.26 3.28 2kxyA1 HIS 96 HB3 -0.04 0.08 0.04 -0.04 3.20 3.23 2kxyA1 HIS 96 HD2 0.03 0.01 0.05 -0.04 6.97 7.01 2kxyA1 HIS 96 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.71 2kxyA1 HIS 97 H 0.05 0.08 0.19 -0.55 8.41 8.18 2kxyA1 HIS 97 HA -0.30 0.05 0.44 -0.75 4.63 4.07 2kxyA1 HIS 97 HB2 -0.08 0.01 0.13 -0.04 3.26 3.28 2kxyA1 HIS 97 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.16 2kxyA1 HIS 97 HD2 0.00 0.02 -0.15 -0.04 6.97 6.80 2kxyA1 HIS 97 HE1 0.06 -0.02 0.02 -0.04 7.75 7.77 2kxyA1 HIS 98 H -0.83 0.11 0.14 -0.55 8.41 7.28 2kxyA1 HIS 98 HA -0.06 0.03 0.43 -0.75 4.63 4.28 2kxyA1 HIS 98 HB2 -0.31 0.02 0.10 -0.04 3.26 3.04 2kxyA1 HIS 98 HB3 -0.03 -0.07 0.01 -0.04 3.20 3.07 2kxyA1 HIS 98 HD2 0.07 -0.02 0.01 -0.04 6.97 6.99 2kxyA1 HIS 98 HE1 0.16 0.02 0.01 -0.04 7.75 7.89 2kxyA1 HIS 99 H 0.06 0.13 0.19 -0.55 8.41 8.24 2kxyA1 HIS 99 HA -0.02 0.12 0.40 -0.75 4.63 4.37 2kxyA1 HIS 99 HB2 -0.12 0.04 0.13 -0.04 3.26 3.27 2kxyA1 HIS 99 HB3 -0.36 -0.07 0.10 -0.04 3.20 2.84 2kxyA1 HIS 99 HD2 -0.27 -0.02 -0.13 -0.04 6.97 6.51 2kxyA1 HIS 99 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 2kxyA1 HIS 100 H -0.12 0.00 -0.16 -0.55 8.41 7.58 2kxyA1 HIS 100 HA -0.05 0.11 0.18 -0.75 4.63 4.12 2kxyA1 HIS 100 HB2 0.01 -0.00 0.01 -0.04 3.26 3.24 2kxyA1 HIS 100 HB3 -0.00 0.04 0.03 -0.04 3.20 3.23 2kxyA1 HIS 100 HD2 0.08 -0.01 0.03 -0.04 6.97 7.02 2kxyA1 HIS 100 HE1 0.07 0.02 -0.01 -0.04 7.75 7.78