============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 -0.115 90.310 180.084 -99.200 -91.000 HIS 12 0.900 15.694 98.271 173.726 -99.200 -91.000 HIS 15 0.900 18.951 100.110 178.130 -99.200 -91.000 TYR 20 0.840 20.036 91.355 182.963 -99.200 -91.000 HIS 30 0.900 35.706 98.659 189.505 -99.200 -91.000 PHE 46 1.000 24.668 88.066 182.287 -99.200 -91.000 HIS 49 0.900 25.993 80.313 182.214 -99.200 -91.000 HIS 52 0.900 29.479 75.808 187.088 -99.200 -91.000 HIS 60 0.900 31.969 75.351 173.625 -99.200 -91.000 PHE 79 1.000 38.042 81.176 181.616 -99.200 -91.000 TYR 86 0.840 34.535 82.069 193.735 -99.200 -91.000 TYR 93 0.840 30.255 80.010 191.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kirR1 ARG 2 HA 0.07 -0.06 0.17 -0.75 4.34 3.76 3kirR1 ARG 2 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 3kirR1 ARG 2 HB3 0.03 -0.01 0.04 -0.04 1.80 1.81 3kirR1 ARG 2 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 3kirR1 ARG 2 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3kirR1 ARG 2 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 3kirR1 ARG 2 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3kirR1 HIS 3 H 0.30 0.04 0.07 -0.55 8.41 8.28 3kirR1 HIS 3 HA 0.00 -0.04 0.32 -0.75 4.63 4.15 3kirR1 HIS 3 HB2 0.00 -0.01 0.12 -0.04 3.26 3.33 3kirR1 HIS 3 HB3 0.00 -0.02 -0.02 -0.04 3.20 3.12 3kirR1 HIS 3 HD2 0.00 -0.01 0.01 -0.04 6.97 6.92 3kirR1 HIS 3 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 3kirR1 LEU 4 H 0.04 -0.00 0.13 -0.55 8.37 7.99 3kirR1 LEU 4 HA 0.03 -0.17 0.49 -0.75 4.35 3.95 3kirR1 LEU 4 HB2 0.05 -0.09 -0.12 -0.04 1.64 1.44 3kirR1 LEU 4 HB3 0.05 0.43 0.49 -0.04 1.64 2.57 3kirR1 LEU 4 HG 0.02 0.01 -0.03 -0.04 1.64 1.60 3kirR1 LEU 4 HD13 0.02 0.08 -0.09 -0.04 0.93 0.90 3kirR1 LEU 4 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3kirR1 LYS 5 H 0.01 -1.60 0.42 -0.55 8.42 6.70 3kirR1 LYS 5 HA 0.01 0.09 0.37 -0.75 4.32 4.03 3kirR1 LYS 5 HB2 0.00 -0.06 -0.07 -0.04 1.87 1.71 3kirR1 LYS 5 HB3 0.00 -0.02 0.15 -0.04 1.79 1.87 3kirR1 LYS 5 HG2 0.01 0.06 -0.78 -0.04 1.46 0.71 3kirR1 LYS 5 HG3 0.00 -0.07 -0.08 -0.04 1.46 1.27 3kirR1 LYS 5 HD2 0.01 -0.15 0.11 -0.04 1.69 1.61 3kirR1 LYS 5 HD3 0.01 0.39 0.27 -0.04 1.68 2.31 3kirR1 LYS 5 HE2 0.01 0.13 0.01 -0.04 2.99 3.09 3kirR1 LYS 5 HE3 0.01 -0.11 0.01 -0.04 2.99 2.85 3kirR1 SER 6 H 0.01 -0.98 0.36 -0.55 8.46 7.31 3kirR1 SER 6 HA 0.00 0.19 0.78 -0.75 4.49 4.71 3kirR1 SER 6 HB2 0.00 0.11 0.08 -0.04 3.95 4.10 3kirR1 SER 6 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 3kirR1 GLY 7 H 0.01 0.16 0.16 -0.55 8.43 8.21 3kirR1 GLY 7 HA2 0.01 0.20 0.86 -0.51 4.01 4.57 3kirR1 GLY 7 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 3kirR1 ARG 8 H 0.01 0.05 0.06 -0.55 8.46 8.03 3kirR1 ARG 8 HA 0.02 -0.02 0.37 -0.75 4.34 3.95 3kirR1 ARG 8 HB2 0.02 0.14 0.52 -0.04 1.90 2.54 3kirR1 ARG 8 HB3 0.04 0.03 0.10 -0.04 1.80 1.92 3kirR1 ARG 8 HG2 0.01 0.15 -0.05 -0.04 1.67 1.74 3kirR1 ARG 8 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 3kirR1 ARG 8 HD2 0.00 0.02 -0.08 -0.04 3.22 3.12 3kirR1 ARG 8 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3kirR1 LYS 9 H 0.02 0.04 0.13 -0.55 8.42 8.07 3kirR1 LYS 9 HA 0.03 0.08 0.43 -0.75 4.32 4.11 3kirR1 LYS 9 HB2 0.02 -0.01 0.05 -0.04 1.87 1.89 3kirR1 LYS 9 HB3 0.02 -0.01 0.10 -0.04 1.79 1.86 3kirR1 LYS 9 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 3kirR1 LYS 9 HG3 0.06 0.01 -0.30 -0.04 1.46 1.18 3kirR1 LYS 9 HD2 0.03 0.02 -0.11 -0.04 1.69 1.59 3kirR1 LYS 9 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3kirR1 LYS 9 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 3kirR1 LYS 9 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 3kirR1 LEU 10 H 0.02 0.10 0.03 -0.55 8.37 7.97 3kirR1 LEU 10 HA 0.04 0.03 0.51 -0.75 4.35 4.18 3kirR1 LEU 10 HB2 0.01 -0.04 0.06 -0.04 1.64 1.62 3kirR1 LEU 10 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.61 3kirR1 LEU 10 HG 0.05 0.13 -0.92 -0.04 1.64 0.86 3kirR1 LEU 10 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 3kirR1 LEU 10 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 3kirR1 ASN 11 H -0.00 0.04 0.07 -0.55 8.53 8.10 3kirR1 ASN 11 HA -0.03 0.20 0.85 -0.75 4.76 5.03 3kirR1 ASN 11 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.88 3kirR1 ASN 11 HB3 -0.04 -0.01 0.03 -0.04 2.79 2.72 3kirR1 ASN 11 HD21 -0.04 0.02 0.05 -0.04 7.03 7.01 3kirR1 ASN 11 HD22 -0.02 0.02 0.04 -0.04 7.74 7.73 3kirR1 ARG 12 H -0.09 0.05 0.10 -0.55 8.46 7.96 3kirR1 ARG 12 HA -0.24 -0.02 0.35 -0.75 4.34 3.68 3kirR1 ARG 12 HB2 -0.19 0.14 0.12 -0.04 1.90 1.93 3kirR1 ARG 12 HB3 -0.71 -0.08 0.08 -0.04 1.80 1.05 3kirR1 ARG 12 HG2 -0.26 0.00 -0.14 -0.04 1.67 1.23 3kirR1 ARG 12 HG3 -0.12 -0.29 -1.07 -0.04 1.67 0.15 3kirR1 ARG 12 HD2 -0.02 -0.03 -0.14 -0.04 3.22 2.99 3kirR1 ARG 12 HD3 0.09 0.02 -0.15 -0.04 3.22 3.14 3kirR1 HIS 13 H -0.45 0.04 0.13 -0.55 8.41 7.58 3kirR1 HIS 13 HA -0.04 0.25 0.60 -0.75 4.63 4.69 3kirR1 HIS 13 HB2 -0.02 -0.02 0.14 -0.04 3.26 3.32 3kirR1 HIS 13 HB3 -0.03 0.08 0.09 -0.04 3.20 3.29 3kirR1 HIS 13 HD2 -0.04 0.07 0.05 -0.04 6.97 7.00 3kirR1 HIS 13 HE1 0.05 0.08 -0.03 -0.04 7.75 7.80 3kirR1 SER 14 H 0.12 0.17 0.13 -0.55 8.46 8.33 3kirR1 SER 14 HA -0.00 0.14 0.28 -0.75 4.49 4.15 3kirR1 SER 14 HB2 0.02 0.07 -0.02 -0.04 3.95 3.99 3kirR1 SER 14 HB3 0.03 0.09 0.12 -0.04 3.93 4.12 3kirR1 SER 15 H 0.21 0.11 -0.03 -0.55 8.46 8.21 3kirR1 SER 15 HA 0.05 0.10 0.38 -0.75 4.49 4.27 3kirR1 SER 15 HB2 0.07 0.07 0.10 -0.04 3.95 4.15 3kirR1 SER 15 HB3 0.21 -0.07 0.09 -0.04 3.93 4.12 3kirR1 HIS 16 H -0.01 0.04 -0.32 -0.55 8.41 7.57 3kirR1 HIS 16 HA -0.12 0.06 0.42 -0.75 4.63 4.24 3kirR1 HIS 16 HB2 -0.62 -0.03 0.08 -0.04 3.26 2.65 3kirR1 HIS 16 HB3 -0.71 0.04 0.12 -0.04 3.20 2.61 3kirR1 HIS 16 HD2 -0.20 0.06 -0.41 -0.04 6.97 6.37 3kirR1 HIS 16 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.64 3kirR1 ARG 17 H -0.10 0.74 -0.02 -0.55 8.46 8.53 3kirR1 ARG 17 HA -0.18 -0.05 0.32 -0.75 4.34 3.68 3kirR1 ARG 17 HB2 -0.15 0.16 -0.11 -0.04 1.90 1.76 3kirR1 ARG 17 HB3 -0.19 0.01 -0.02 -0.04 1.80 1.56 3kirR1 ARG 17 HG2 -0.79 -0.07 -0.12 -0.04 1.67 0.65 3kirR1 ARG 17 HG3 -0.29 -0.03 0.03 -0.04 1.67 1.34 3kirR1 ARG 17 HD2 -0.13 -0.04 -0.11 -0.04 3.22 2.91 3kirR1 ARG 17 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.08 3kirR1 LEU 18 H -0.16 0.60 -0.28 -0.55 8.37 7.99 3kirR1 LEU 18 HA -0.31 0.03 0.44 -0.75 4.35 3.75 3kirR1 LEU 18 HB2 -0.08 0.06 0.07 -0.04 1.64 1.65 3kirR1 LEU 18 HB3 -0.06 0.05 0.07 -0.04 1.64 1.66 3kirR1 LEU 18 HG -0.03 -0.02 -0.00 -0.04 1.64 1.55 3kirR1 LEU 18 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3kirR1 LEU 18 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 3kirR1 ALA 19 H -0.13 0.44 -0.02 -0.55 8.40 8.14 3kirR1 ALA 19 HA -0.06 0.01 0.40 -0.75 4.34 3.93 3kirR1 ALA 19 HB3 -0.15 0.03 0.15 -0.04 1.41 1.39 3kirR1 LEU 20 H -0.25 0.51 -0.34 -0.55 8.37 7.75 3kirR1 LEU 20 HA -0.10 -0.03 0.35 -0.75 4.35 3.81 3kirR1 LEU 20 HB2 -0.11 -0.04 0.04 -0.04 1.64 1.48 3kirR1 LEU 20 HB3 -0.31 0.26 0.18 -0.04 1.64 1.73 3kirR1 LEU 20 HG 0.10 0.02 -0.27 -0.04 1.64 1.46 3kirR1 LEU 20 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 3kirR1 LEU 20 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3kirR1 TYR 21 H -0.34 0.49 -0.01 -0.55 8.29 7.88 3kirR1 TYR 21 HA -0.08 -0.06 0.36 -0.75 4.56 4.03 3kirR1 TYR 21 HB2 -0.59 0.16 0.19 -0.04 3.06 2.78 3kirR1 TYR 21 HB3 -1.25 -0.05 0.01 -0.04 2.98 1.65 3kirR1 TYR 21 HD2 -0.36 -0.06 -0.01 -0.04 7.15 6.68 3kirR1 TYR 21 HE2 -0.11 -0.05 -0.04 -0.04 6.85 6.61 3kirR1 ARG 22 H 0.05 0.57 -0.17 -0.55 8.46 8.37 3kirR1 ARG 22 HA 0.37 -0.00 0.42 -0.75 4.34 4.36 3kirR1 ARG 22 HB2 0.06 0.01 0.18 -0.04 1.90 2.11 3kirR1 ARG 22 HB3 0.10 0.06 0.03 -0.04 1.80 1.95 3kirR1 ARG 22 HG2 0.26 -0.03 0.03 -0.04 1.67 1.88 3kirR1 ARG 22 HG3 0.19 -0.01 0.01 -0.04 1.67 1.82 3kirR1 ARG 22 HD2 0.04 -0.11 -0.09 -0.04 3.22 3.02 3kirR1 ARG 22 HD3 0.07 0.12 0.07 -0.04 3.22 3.44 3kirR1 ASN 23 H 0.03 0.75 0.09 -0.55 8.53 8.85 3kirR1 ASN 23 HA 0.03 -0.05 0.37 -0.75 4.76 4.36 3kirR1 ASN 23 HB2 -0.00 0.13 0.14 -0.04 2.88 3.11 3kirR1 ASN 23 HB3 0.01 -0.09 0.04 -0.04 2.79 2.71 3kirR1 ASN 23 HD21 -0.06 -0.06 -0.00 -0.04 7.03 6.87 3kirR1 ASN 23 HD22 -0.07 -0.04 -0.05 -0.04 7.74 7.54 3kirR1 GLN 24 H 0.10 0.56 -0.41 -0.55 8.47 8.17 3kirR1 GLN 24 HA 0.07 -0.01 0.54 -0.75 4.36 4.21 3kirR1 GLN 24 HB2 0.14 0.14 0.13 -0.04 2.15 2.52 3kirR1 GLN 24 HB3 0.09 -0.09 -0.02 -0.04 2.02 1.96 3kirR1 GLN 24 HG2 0.06 -0.05 -0.06 -0.04 2.40 2.31 3kirR1 GLN 24 HG3 0.10 0.13 -0.12 -0.04 2.39 2.46 3kirR1 GLN 24 HE21 0.07 -0.12 -0.21 -0.04 6.97 6.67 3kirR1 GLN 24 HE22 0.10 0.08 -0.06 -0.04 7.69 7.77 3kirR1 ALA 25 H 0.20 0.79 0.12 -0.55 8.40 8.95 3kirR1 ALA 25 HA 0.08 -0.05 0.31 -0.75 4.34 3.92 3kirR1 ALA 25 HB3 0.14 0.02 0.09 -0.04 1.41 1.61 3kirR1 LYS 26 H 0.06 0.77 -0.14 -0.55 8.42 8.56 3kirR1 LYS 26 HA -0.01 -0.01 0.29 -0.75 4.32 3.83 3kirR1 LYS 26 HB2 0.02 0.12 0.08 -0.04 1.87 2.04 3kirR1 LYS 26 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.64 3kirR1 LYS 26 HG2 0.00 -0.12 0.07 -0.04 1.46 1.36 3kirR1 LYS 26 HG3 0.04 0.23 -0.03 -0.04 1.46 1.66 3kirR1 LYS 26 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 3kirR1 LYS 26 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.59 3kirR1 LYS 26 HE2 0.00 -0.55 0.17 -0.04 2.99 2.57 3kirR1 LYS 26 HE3 0.02 0.22 0.02 -0.04 2.99 3.21 3kirR1 SER 27 H 0.03 0.41 -0.31 -0.55 8.46 8.04 3kirR1 SER 27 HA -0.07 -0.02 0.39 -0.75 4.49 4.04 3kirR1 SER 27 HB2 0.06 0.14 0.25 -0.04 3.95 4.36 3kirR1 SER 27 HB3 0.12 -0.10 0.02 -0.04 3.93 3.93 3kirR1 LEU 28 H 0.04 0.78 0.01 -0.55 8.37 8.66 3kirR1 LEU 28 HA 0.06 -0.06 0.22 -0.75 4.35 3.81 3kirR1 LEU 28 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.63 3kirR1 LEU 28 HB3 0.03 0.11 -0.06 -0.04 1.64 1.68 3kirR1 LEU 28 HG 0.05 -0.08 -0.13 -0.04 1.64 1.43 3kirR1 LEU 28 HD13 0.03 0.01 -0.18 -0.04 0.93 0.74 3kirR1 LEU 28 HD23 0.05 -0.03 -0.20 -0.04 0.89 0.67 3kirR1 LEU 29 H -0.02 0.54 -0.62 -0.55 8.37 7.73 3kirR1 LEU 29 HA -0.00 0.12 0.78 -0.75 4.35 4.50 3kirR1 LEU 29 HB2 -0.02 0.22 0.05 -0.04 1.64 1.85 3kirR1 LEU 29 HB3 -0.02 -0.06 0.15 -0.04 1.64 1.67 3kirR1 LEU 29 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 3kirR1 LEU 29 HD13 -0.02 0.02 -0.19 -0.04 0.93 0.70 3kirR1 LEU 29 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.70 3kirR1 THR 30 H -0.10 0.19 -0.23 -0.55 8.28 7.58 3kirR1 THR 30 HA -0.11 0.14 0.91 -0.75 4.39 4.57 3kirR1 THR 30 HB -0.47 0.09 0.18 -0.04 4.32 4.08 3kirR1 THR 30 HG23 -0.45 -0.04 -0.06 -0.04 1.22 0.63 3kirR1 HIS 31 H -0.09 0.25 0.19 -0.55 8.41 8.23 3kirR1 HIS 31 HA 0.02 0.22 0.95 -0.75 4.63 5.06 3kirR1 HIS 31 HB2 0.02 0.05 0.00 -0.04 3.26 3.29 3kirR1 HIS 31 HB3 0.02 -0.00 0.17 -0.04 3.20 3.34 3kirR1 HIS 31 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.90 3kirR1 HIS 31 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 3kirR1 GLY 32 H 0.05 0.16 -0.07 -0.55 8.43 8.02 3kirR1 GLY 32 HA2 0.06 0.14 0.45 -0.51 4.01 4.15 3kirR1 GLY 32 HA3 0.06 0.06 0.38 -0.51 4.01 4.01 3kirR1 ARG 33 H 0.10 0.43 -0.74 -0.55 8.46 7.70 3kirR1 ARG 33 HA 0.05 0.36 1.04 -0.75 4.34 5.03 3kirR1 ARG 33 HB2 0.04 0.01 0.10 -0.04 1.90 2.02 3kirR1 ARG 33 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 3kirR1 ARG 33 HG2 0.03 -0.04 -0.04 -0.04 1.67 1.58 3kirR1 ARG 33 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.62 3kirR1 ARG 33 HD2 0.06 -0.12 -0.28 -0.04 3.22 2.83 3kirR1 ARG 33 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 3kirR1 ILE 34 H 0.05 0.68 0.33 -0.55 8.25 8.76 3kirR1 ILE 34 HA 0.06 0.18 0.86 -0.75 4.18 4.52 3kirR1 ILE 34 HB 0.06 0.03 0.05 -0.04 1.89 1.98 3kirR1 ILE 34 HG12 0.10 -0.00 -0.44 -0.04 1.49 1.11 3kirR1 ILE 34 HG13 0.08 -0.01 -0.15 -0.04 1.21 1.09 3kirR1 ILE 34 HG23 0.05 -0.03 -0.25 -0.04 0.93 0.66 3kirR1 ILE 34 HD13 0.13 0.02 -0.03 -0.04 0.88 0.96 3kirR1 THR 35 H 0.03 0.24 0.12 -0.55 8.28 8.12 3kirR1 THR 35 HA 0.02 0.24 1.19 -0.75 4.39 5.09 3kirR1 THR 35 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 3kirR1 THR 35 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 3kirR1 THR 36 H 0.03 0.36 0.14 -0.55 8.28 8.26 3kirR1 THR 36 HA 0.02 0.21 0.79 -0.75 4.39 4.66 3kirR1 THR 36 HB 0.03 -0.13 0.17 -0.04 4.32 4.35 3kirR1 THR 36 HG23 0.04 0.02 -0.22 -0.04 1.22 1.02 3kirR1 THR 37 H 0.03 0.09 0.12 -0.55 8.28 7.96 3kirR1 THR 37 HA 0.02 0.26 0.62 -0.75 4.39 4.54 3kirR1 THR 37 HB 0.02 0.13 0.10 -0.04 4.32 4.52 3kirR1 THR 37 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 3kirR1 VAL 38 H 0.01 0.54 0.17 -0.55 8.24 8.42 3kirR1 VAL 38 HA 0.02 0.03 0.20 -0.75 4.13 3.62 3kirR1 VAL 38 HB 0.01 0.03 0.14 -0.04 2.12 2.26 3kirR1 VAL 38 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3kirR1 VAL 38 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 3kirR1 PRO 39 HA 0.02 0.07 0.35 -0.51 4.44 4.37 3kirR1 PRO 39 HB2 0.02 -0.02 0.01 -0.04 2.28 2.26 3kirR1 PRO 39 HB3 0.02 0.06 0.01 -0.04 2.02 2.07 3kirR1 PRO 39 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 3kirR1 PRO 39 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 3kirR1 PRO 39 HD2 0.02 0.03 -0.05 -0.04 3.68 3.64 3kirR1 PRO 39 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 3kirR1 LYS 40 H 0.03 0.10 -0.25 -0.55 8.42 7.75 3kirR1 LYS 40 HA 0.08 0.04 0.28 -0.75 4.32 3.97 3kirR1 LYS 40 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 3kirR1 LYS 40 HB3 0.07 0.04 -0.01 -0.04 1.79 1.85 3kirR1 LYS 40 HG2 0.06 0.02 0.01 -0.04 1.46 1.50 3kirR1 LYS 40 HG3 0.04 -0.04 0.03 -0.04 1.46 1.44 3kirR1 LYS 40 HD2 0.05 0.00 0.00 -0.04 1.69 1.70 3kirR1 LYS 40 HD3 0.05 0.04 -0.02 -0.04 1.68 1.71 3kirR1 LYS 40 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 3kirR1 LYS 40 HE3 0.03 0.04 -0.01 -0.04 2.99 3.02 3kirR1 ALA 41 H 0.03 0.50 -0.53 -0.55 8.40 7.85 3kirR1 ALA 41 HA 0.03 0.02 0.39 -0.75 4.34 4.02 3kirR1 ALA 41 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 3kirR1 LYS 42 H 0.01 0.64 0.11 -0.55 8.42 8.63 3kirR1 LYS 42 HA 0.00 -0.01 0.29 -0.75 4.32 3.85 3kirR1 LYS 42 HB2 0.00 0.03 0.01 -0.04 1.87 1.87 3kirR1 LYS 42 HB3 0.00 -0.02 0.06 -0.04 1.79 1.79 3kirR1 LYS 42 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.39 3kirR1 LYS 42 HG3 0.01 0.40 -0.08 -0.04 1.46 1.74 3kirR1 LYS 42 HD2 0.01 -0.05 -0.14 -0.04 1.69 1.47 3kirR1 LYS 42 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.52 3kirR1 LYS 42 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 3kirR1 LYS 42 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 3kirR1 GLU 43 H -0.01 0.37 -0.80 -0.55 8.60 7.62 3kirR1 GLU 43 HA -0.07 0.03 0.56 -0.75 4.29 4.05 3kirR1 GLU 43 HB2 0.00 0.04 -0.00 -0.04 2.09 2.09 3kirR1 GLU 43 HB3 -0.07 0.10 0.04 -0.04 1.99 2.03 3kirR1 GLU 43 HG2 0.10 0.02 -0.05 -0.04 2.34 2.36 3kirR1 GLU 43 HG3 -0.41 -0.02 -0.08 -0.04 2.34 1.79 3kirR1 LEU 44 H -0.05 0.47 0.09 -0.55 8.37 8.33 3kirR1 LEU 44 HA -0.11 -0.03 0.37 -0.75 4.35 3.83 3kirR1 LEU 44 HB2 0.03 0.08 0.18 -0.04 1.64 1.89 3kirR1 LEU 44 HB3 0.02 0.10 0.18 -0.04 1.64 1.90 3kirR1 LEU 44 HG 0.07 -0.05 -0.09 -0.04 1.64 1.53 3kirR1 LEU 44 HD13 0.05 -0.01 -0.30 -0.04 0.93 0.63 3kirR1 LEU 44 HD23 0.17 -0.02 0.01 -0.04 0.89 1.01 3kirR1 ARG 45 H -0.01 0.44 -0.61 -0.55 8.46 7.73 3kirR1 ARG 45 HA 0.02 0.01 0.25 -0.75 4.34 3.87 3kirR1 ARG 45 HB2 0.01 0.05 -0.05 -0.04 1.90 1.86 3kirR1 ARG 45 HB3 -0.00 0.03 0.12 -0.04 1.80 1.91 3kirR1 ARG 45 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.53 3kirR1 ARG 45 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.51 3kirR1 ARG 45 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3kirR1 ARG 45 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 3kirR1 GLY 46 H 0.00 0.27 0.04 -0.55 8.43 8.20 3kirR1 GLY 46 HA2 0.03 -0.06 0.33 -0.51 4.01 3.81 3kirR1 GLY 46 HA3 0.02 0.08 0.33 -0.51 4.01 3.92 3kirR1 PHE 47 H 0.09 0.28 -0.77 -0.55 8.34 7.39 3kirR1 PHE 47 HA -0.03 0.04 0.51 -0.75 4.62 4.38 3kirR1 PHE 47 HB2 -0.25 -0.01 0.01 -0.04 3.15 2.86 3kirR1 PHE 47 HB3 -0.15 0.17 0.10 -0.04 3.06 3.13 3kirR1 PHE 47 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.22 3kirR1 PHE 47 HE2 0.08 0.02 -0.23 -0.04 7.38 7.21 3kirR1 PHE 47 HZ 0.08 0.01 -0.08 -0.04 7.32 7.30 3kirR1 VAL 48 H 0.04 0.72 0.19 -0.55 8.24 8.64 3kirR1 VAL 48 HA -0.22 0.04 0.48 -0.75 4.13 3.68 3kirR1 VAL 48 HB -0.01 0.08 0.15 -0.04 2.12 2.31 3kirR1 VAL 48 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.67 3kirR1 VAL 48 HG23 0.03 0.03 0.02 -0.04 0.95 0.99 3kirR1 ASP 49 H -0.02 0.44 -0.08 -0.55 8.40 8.20 3kirR1 ASP 49 HA -0.14 -0.00 0.31 -0.75 4.63 4.05 3kirR1 ASP 49 HB2 0.04 0.13 0.09 -0.04 2.71 2.94 3kirR1 ASP 49 HB3 0.10 -0.02 -0.00 -0.04 2.70 2.74 3kirR1 HIS 50 H 0.05 0.44 -0.21 -0.55 8.41 8.14 3kirR1 HIS 50 HA -0.09 -0.05 0.30 -0.75 4.63 4.05 3kirR1 HIS 50 HB2 -0.05 0.02 0.13 -0.04 3.26 3.32 3kirR1 HIS 50 HB3 -0.14 0.19 0.08 -0.04 3.20 3.28 3kirR1 HIS 50 HD2 -0.09 0.04 -0.11 -0.04 6.97 6.76 3kirR1 HIS 50 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 3kirR1 LEU 51 H -0.21 0.37 -0.40 -0.55 8.37 7.59 3kirR1 LEU 51 HA -0.27 0.01 0.49 -0.75 4.35 3.82 3kirR1 LEU 51 HB2 -0.23 0.17 0.19 -0.04 1.64 1.73 3kirR1 LEU 51 HB3 -0.15 -0.04 -0.02 -0.04 1.64 1.40 3kirR1 LEU 51 HG -0.19 -0.04 0.06 -0.04 1.64 1.43 3kirR1 LEU 51 HD13 -0.57 0.02 0.04 -0.04 0.93 0.39 3kirR1 LEU 51 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 3kirR1 ILE 52 H -0.24 0.61 0.07 -0.55 8.25 8.13 3kirR1 ILE 52 HA -0.20 0.04 0.41 -0.75 4.18 3.67 3kirR1 ILE 52 HB -0.66 -0.01 0.21 -0.04 1.89 1.39 3kirR1 ILE 52 HG12 -0.21 0.10 -0.10 -0.04 1.49 1.24 3kirR1 ILE 52 HG13 -0.28 -0.02 -0.10 -0.04 1.21 0.77 3kirR1 ILE 52 HG23 -0.87 -0.00 -0.15 -0.04 0.93 -0.13 3kirR1 ILE 52 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.71 3kirR1 HIS 53 H -0.39 0.59 0.03 -0.55 8.41 8.10 3kirR1 HIS 53 HA -0.29 -0.01 0.36 -0.75 4.63 3.94 3kirR1 HIS 53 HB2 -0.19 -0.08 0.05 -0.04 3.26 3.00 3kirR1 HIS 53 HB3 -0.17 0.11 0.01 -0.04 3.20 3.11 3kirR1 HIS 53 HD2 0.19 -0.07 0.01 -0.04 6.97 7.06 3kirR1 HIS 53 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 3kirR1 LEU 54 H -0.20 0.43 -0.49 -0.55 8.37 7.57 3kirR1 LEU 54 HA -0.05 -0.05 0.40 -0.75 4.35 3.90 3kirR1 LEU 54 HB2 -0.41 0.32 0.23 -0.04 1.64 1.75 3kirR1 LEU 54 HB3 -0.13 0.06 0.02 -0.04 1.64 1.55 3kirR1 LEU 54 HG -0.06 -0.07 0.10 -0.04 1.64 1.57 3kirR1 LEU 54 HD13 -0.21 -0.02 0.00 -0.04 0.93 0.66 3kirR1 LEU 54 HD23 -0.10 -0.00 -0.00 -0.04 0.89 0.74 3kirR1 ALA 55 H -0.20 0.53 -0.36 -0.55 8.40 7.82 3kirR1 ALA 55 HA -0.86 -0.01 0.39 -0.75 4.34 3.10 3kirR1 ALA 55 HB3 -0.15 0.02 0.07 -0.04 1.41 1.31 3kirR1 LYS 56 H -0.28 0.28 -0.17 -0.55 8.42 7.69 3kirR1 LYS 56 HA -0.20 0.04 0.37 -0.75 4.32 3.78 3kirR1 LYS 56 HB2 -0.35 0.15 0.22 -0.04 1.87 1.85 3kirR1 LYS 56 HB3 -0.19 -0.03 0.05 -0.04 1.79 1.58 3kirR1 LYS 56 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.43 3kirR1 LYS 56 HG3 -0.20 0.10 0.03 -0.04 1.46 1.35 3kirR1 LYS 56 HD2 0.11 -0.04 0.01 -0.04 1.69 1.74 3kirR1 LYS 56 HD3 -0.34 -0.03 0.08 -0.04 1.68 1.35 3kirR1 LYS 56 HE2 -0.15 0.04 0.06 -0.04 2.99 2.90 3kirR1 LYS 56 HE3 0.05 -0.22 0.14 -0.04 2.99 2.92 3kirR1 ARG 57 H -0.20 0.29 -0.11 -0.55 8.46 7.89 3kirR1 ARG 57 HA -0.10 0.05 0.49 -0.75 4.34 4.02 3kirR1 ARG 57 HB2 -0.03 -0.11 0.21 -0.04 1.90 1.94 3kirR1 ARG 57 HB3 -0.05 -0.01 0.13 -0.04 1.80 1.83 3kirR1 ARG 57 HG2 -0.04 0.11 0.10 -0.04 1.67 1.80 3kirR1 ARG 57 HG3 -0.07 0.21 0.03 -0.04 1.67 1.79 3kirR1 ARG 57 HD2 0.05 -0.03 0.06 -0.04 3.22 3.25 3kirR1 ARG 57 HD3 0.05 0.00 0.04 -0.04 3.22 3.28 3kirR1 GLY 58 H -0.24 0.93 -0.31 -0.55 8.43 8.27 3kirR1 GLY 58 HA2 -0.50 0.07 0.18 -0.51 4.01 3.25 3kirR1 GLY 58 HA3 -0.33 0.04 0.40 -0.51 4.01 3.61 3kirR1 ASP 59 H -0.01 0.65 0.24 -0.55 8.40 8.73 3kirR1 ASP 59 HA 0.04 0.10 0.46 -0.75 4.63 4.48 3kirR1 ASP 59 HB2 0.05 -0.15 0.20 -0.04 2.71 2.78 3kirR1 ASP 59 HB3 0.03 0.08 0.11 -0.04 2.70 2.88 3kirR1 LEU 60 H 0.07 0.13 0.18 -0.55 8.37 8.21 3kirR1 LEU 60 HA 0.10 0.16 0.43 -0.75 4.35 4.28 3kirR1 LEU 60 HB2 0.05 0.06 0.15 -0.04 1.64 1.86 3kirR1 LEU 60 HB3 0.07 -0.05 0.16 -0.04 1.64 1.77 3kirR1 LEU 60 HG 0.06 -0.02 -0.27 -0.04 1.64 1.37 3kirR1 LEU 60 HD13 0.03 0.01 0.06 -0.04 0.93 0.98 3kirR1 LEU 60 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 3kirR1 HIS 61 H 0.17 0.10 -0.02 -0.55 8.41 8.10 3kirR1 HIS 61 HA 0.03 0.06 0.33 -0.75 4.63 4.29 3kirR1 HIS 61 HB2 0.02 -0.01 0.12 -0.04 3.26 3.35 3kirR1 HIS 61 HB3 0.03 0.02 0.03 -0.04 3.20 3.24 3kirR1 HIS 61 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 3kirR1 HIS 61 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 3kirR1 ALA 62 H 0.12 0.09 -0.41 -0.55 8.40 7.65 3kirR1 ALA 62 HA -0.02 -0.01 0.33 -0.75 4.34 3.88 3kirR1 ALA 62 HB3 0.05 0.11 0.04 -0.04 1.41 1.57 3kirR1 ARG 63 H 0.18 0.38 -0.26 -0.55 8.46 8.22 3kirR1 ARG 63 HA -0.09 0.04 0.37 -0.75 4.34 3.91 3kirR1 ARG 63 HB2 0.14 0.12 0.14 -0.04 1.90 2.26 3kirR1 ARG 63 HB3 -0.01 -0.03 0.19 -0.04 1.80 1.90 3kirR1 ARG 63 HG2 -0.26 -0.05 -0.10 -0.04 1.67 1.22 3kirR1 ARG 63 HG3 -0.71 0.02 0.00 -0.04 1.67 0.94 3kirR1 ARG 63 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 3kirR1 ARG 63 HD3 -0.09 -0.05 -0.02 -0.04 3.22 3.02 3kirR1 ARG 64 H -0.01 0.51 -0.00 -0.55 8.46 8.41 3kirR1 ARG 64 HA -0.05 -0.01 0.30 -0.75 4.34 3.82 3kirR1 ARG 64 HB2 -0.04 0.11 0.09 -0.04 1.90 2.02 3kirR1 ARG 64 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 3kirR1 ARG 64 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 3kirR1 ARG 64 HG3 0.01 0.11 0.01 -0.04 1.67 1.77 3kirR1 ARG 64 HD2 0.06 -0.06 -0.08 -0.04 3.22 3.11 3kirR1 ARG 64 HD3 0.03 0.00 -0.02 -0.04 3.22 3.20 3kirR1 LEU 65 H -0.09 0.37 -0.59 -0.55 8.37 7.51 3kirR1 LEU 65 HA -0.08 0.01 0.55 -0.75 4.35 4.08 3kirR1 LEU 65 HB2 -0.14 0.10 0.16 -0.04 1.64 1.72 3kirR1 LEU 65 HB3 -0.06 0.00 -0.00 -0.04 1.64 1.54 3kirR1 LEU 65 HG -0.05 -0.04 0.00 -0.04 1.64 1.51 3kirR1 LEU 65 HD13 -0.32 0.01 -0.07 -0.04 0.93 0.52 3kirR1 LEU 65 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 3kirR1 VAL 66 H -0.01 0.74 0.16 -0.55 8.24 8.58 3kirR1 VAL 66 HA -0.05 -0.05 0.45 -0.75 4.13 3.74 3kirR1 VAL 66 HB 0.00 0.13 0.16 -0.04 2.12 2.37 3kirR1 VAL 66 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 3kirR1 VAL 66 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 3kirR1 LEU 67 H -0.07 0.59 -0.36 -0.55 8.37 7.98 3kirR1 LEU 67 HA -0.07 -0.02 0.19 -0.75 4.35 3.69 3kirR1 LEU 67 HB2 -0.07 0.07 -0.01 -0.04 1.64 1.59 3kirR1 LEU 67 HB3 -0.04 0.04 -0.12 -0.04 1.64 1.47 3kirR1 LEU 67 HG -0.06 -0.08 -0.07 -0.04 1.64 1.39 3kirR1 LEU 67 HD13 -0.05 -0.00 -0.07 -0.04 0.93 0.76 3kirR1 LEU 67 HD23 -0.14 -0.04 -0.15 -0.04 0.89 0.52 3kirR1 ARG 68 H -0.02 0.40 -0.52 -0.55 8.46 7.76 3kirR1 ARG 68 HA 0.00 -0.02 0.38 -0.75 4.34 3.94 3kirR1 ARG 68 HB2 0.01 0.25 0.18 -0.04 1.90 2.30 3kirR1 ARG 68 HB3 0.03 -0.11 -0.04 -0.04 1.80 1.65 3kirR1 ARG 68 HG2 0.01 -0.08 0.05 -0.04 1.67 1.60 3kirR1 ARG 68 HG3 -0.01 0.14 0.10 -0.04 1.67 1.87 3kirR1 ARG 68 HD2 0.01 0.03 0.06 -0.04 3.22 3.29 3kirR1 ARG 68 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 3kirR1 ASP 69 H 0.01 0.24 -0.11 -0.55 8.40 8.00 3kirR1 ASP 69 HA 0.09 0.05 0.67 -0.75 4.63 4.70 3kirR1 ASP 69 HB2 -0.01 0.04 0.14 -0.04 2.71 2.85 3kirR1 ASP 69 HB3 0.18 -0.08 -0.01 -0.04 2.70 2.74 3kirR1 LEU 70 H -0.02 0.37 0.09 -0.55 8.37 8.26 3kirR1 LEU 70 HA 0.01 -0.00 0.54 -0.75 4.35 4.15 3kirR1 LEU 70 HB2 -0.05 0.06 -0.13 -0.04 1.64 1.48 3kirR1 LEU 70 HB3 -0.03 -0.12 0.00 -0.04 1.64 1.46 3kirR1 LEU 70 HG -0.05 0.03 0.02 -0.04 1.64 1.59 3kirR1 LEU 70 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.73 3kirR1 LEU 70 HD23 -0.02 0.00 -0.17 -0.04 0.89 0.66 3kirR1 GLN 71 H -0.01 -0.06 0.12 -0.55 8.47 7.97 3kirR1 GLN 71 HA -0.02 0.56 1.09 -0.75 4.36 5.23 3kirR1 GLN 71 HB2 -0.00 0.08 -0.11 -0.04 2.15 2.08 3kirR1 GLN 71 HB3 -0.01 -0.11 -0.00 -0.04 2.02 1.86 3kirR1 GLN 71 HG2 -0.01 -0.08 -0.02 -0.04 2.40 2.26 3kirR1 GLN 71 HG3 -0.01 -0.07 0.07 -0.04 2.39 2.33 3kirR1 GLN 71 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 3kirR1 GLN 71 HE22 -0.01 -0.11 0.01 -0.04 7.69 7.54 3kirR1 ASP 72 H -0.03 -0.01 0.08 -0.55 8.40 7.89 3kirR1 ASP 72 HA -0.03 0.09 0.51 -0.75 4.63 4.44 3kirR1 ASP 72 HB2 -0.03 0.10 0.15 -0.04 2.71 2.89 3kirR1 ASP 72 HB3 -0.04 -0.04 0.17 -0.04 2.70 2.75 3kirR1 VAL 73 H -0.04 0.22 0.24 -0.55 8.24 8.11 3kirR1 VAL 73 HA -0.08 0.15 0.33 -0.75 4.13 3.78 3kirR1 VAL 73 HB -0.04 -0.05 0.10 -0.04 2.12 2.08 3kirR1 VAL 73 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.86 3kirR1 VAL 73 HG23 -0.04 0.03 0.11 -0.04 0.95 1.01 3kirR1 LYS 74 H -0.04 0.07 -0.13 -0.55 8.42 7.77 3kirR1 LYS 74 HA -0.04 0.09 0.37 -0.75 4.32 3.98 3kirR1 LYS 74 HB2 -0.03 -0.07 0.10 -0.04 1.87 1.83 3kirR1 LYS 74 HB3 -0.03 0.10 -0.07 -0.04 1.79 1.75 3kirR1 LYS 74 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 3kirR1 LYS 74 HG3 -0.02 0.03 0.04 -0.04 1.46 1.48 3kirR1 LYS 74 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.58 3kirR1 LYS 74 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 3kirR1 LYS 74 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 3kirR1 LYS 74 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 3kirR1 LEU 75 H -0.04 -0.00 -0.25 -0.55 8.37 7.53 3kirR1 LEU 75 HA -0.04 0.09 0.37 -0.75 4.35 4.02 3kirR1 LEU 75 HB2 -0.04 -0.13 0.11 -0.04 1.64 1.55 3kirR1 LEU 75 HB3 -0.05 0.06 0.02 -0.04 1.64 1.64 3kirR1 LEU 75 HG -0.04 -0.06 0.00 -0.04 1.64 1.50 3kirR1 LEU 75 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.76 3kirR1 LEU 75 HD23 -0.05 0.05 0.05 -0.04 0.89 0.90 3kirR1 VAL 76 H -0.08 0.57 -0.27 -0.55 8.24 7.90 3kirR1 VAL 76 HA -0.12 0.03 0.32 -0.75 4.13 3.61 3kirR1 VAL 76 HB -0.15 0.10 0.01 -0.04 2.12 2.04 3kirR1 VAL 76 HG13 -0.29 0.05 -0.09 -0.04 0.97 0.60 3kirR1 VAL 76 HG23 -0.30 -0.00 -0.09 -0.04 0.95 0.52 3kirR1 ARG 77 H -0.10 0.55 -0.12 -0.55 8.46 8.24 3kirR1 ARG 77 HA -0.09 0.01 0.43 -0.75 4.34 3.94 3kirR1 ARG 77 HB2 -0.05 0.16 0.25 -0.04 1.90 2.23 3kirR1 ARG 77 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.71 3kirR1 ARG 77 HG2 -0.06 -0.02 0.05 -0.04 1.67 1.61 3kirR1 ARG 77 HG3 -0.07 0.04 0.03 -0.04 1.67 1.63 3kirR1 ARG 77 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.16 3kirR1 ARG 77 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.14 3kirR1 LYS 78 H -0.02 0.52 0.03 -0.55 8.42 8.39 3kirR1 LYS 78 HA 0.02 -0.07 0.36 -0.75 4.32 3.88 3kirR1 LYS 78 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 3kirR1 LYS 78 HB3 -0.01 0.18 0.16 -0.04 1.79 2.08 3kirR1 LYS 78 HG2 0.01 0.03 -0.17 -0.04 1.46 1.29 3kirR1 LYS 78 HG3 0.01 -0.08 0.08 -0.04 1.46 1.42 3kirR1 LYS 78 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 3kirR1 LYS 78 HD3 -0.02 0.09 0.06 -0.04 1.68 1.77 3kirR1 LYS 78 HE2 0.00 0.03 -0.09 -0.04 2.99 2.90 3kirR1 LYS 78 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.87 3kirR1 LEU 79 H 0.02 0.36 -0.74 -0.55 8.37 7.47 3kirR1 LEU 79 HA 0.07 -0.05 0.52 -0.75 4.35 4.14 3kirR1 LEU 79 HB2 0.03 0.11 0.17 -0.04 1.64 1.91 3kirR1 LEU 79 HB3 0.22 0.08 0.22 -0.04 1.64 2.12 3kirR1 LEU 79 HG 0.02 -0.02 -0.00 -0.04 1.64 1.60 3kirR1 LEU 79 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 3kirR1 LEU 79 HD23 0.04 -0.03 -0.03 -0.04 0.89 0.83 3kirR1 PHE 80 H 0.31 0.57 0.23 -0.55 8.34 8.90 3kirR1 PHE 80 HA -0.03 0.01 0.41 -0.75 4.62 4.27 3kirR1 PHE 80 HB2 -0.02 -0.03 0.24 -0.04 3.15 3.30 3kirR1 PHE 80 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 3kirR1 PHE 80 HD2 -0.03 -0.06 0.04 -0.04 7.28 7.18 3kirR1 PHE 80 HE2 -0.05 0.02 -0.06 -0.04 7.38 7.24 3kirR1 PHE 80 HZ -0.06 -0.02 -0.42 -0.04 7.32 6.78 3kirR1 ASP 81 H 0.13 0.67 0.01 -0.55 8.40 8.66 3kirR1 ASP 81 HA 0.05 0.10 0.56 -0.75 4.63 4.59 3kirR1 ASP 81 HB2 0.04 -0.04 -0.06 -0.04 2.71 2.61 3kirR1 ASP 81 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.63 3kirR1 GLU 82 H 0.04 0.25 -0.12 -0.55 8.60 8.23 3kirR1 GLU 82 HA 0.01 0.13 0.89 -0.75 4.29 4.56 3kirR1 GLU 82 HB2 0.02 0.12 0.26 -0.04 2.09 2.44 3kirR1 GLU 82 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 3kirR1 GLU 82 HG2 0.01 0.01 -0.10 -0.04 2.34 2.21 3kirR1 GLU 82 HG3 0.02 -0.08 -0.01 -0.04 2.34 2.22 3kirR1 ILE 83 H 0.04 0.61 0.32 -0.55 8.25 8.67 3kirR1 ILE 83 HA 0.05 -0.04 0.35 -0.75 4.18 3.79 3kirR1 ILE 83 HB 0.08 0.01 0.37 -0.04 1.89 2.31 3kirR1 ILE 83 HG12 0.04 0.28 0.05 -0.04 1.49 1.82 3kirR1 ILE 83 HG13 0.04 -0.04 -0.01 -0.04 1.21 1.16 3kirR1 ILE 83 HG23 0.15 -0.02 -0.07 -0.04 0.93 0.95 3kirR1 ILE 83 HD13 0.05 -0.02 -0.02 -0.04 0.88 0.85 3kirR1 ALA 84 H 0.07 0.74 0.11 -0.55 8.40 8.78 3kirR1 ALA 84 HA 0.17 -0.12 0.29 -0.75 4.34 3.92 3kirR1 ALA 84 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27 3kirR1 PRO 85 HA -0.03 -0.05 0.34 -0.51 4.44 4.19 3kirR1 PRO 85 HB2 -0.04 0.06 0.05 -0.04 2.28 2.31 3kirR1 PRO 85 HB3 -0.03 -0.09 0.06 -0.04 2.02 1.92 3kirR1 PRO 85 HG2 -0.00 0.39 0.02 -0.04 2.03 2.40 3kirR1 PRO 85 HG3 -0.02 -0.07 0.09 -0.04 2.03 1.99 3kirR1 PRO 85 HD2 0.01 0.28 -0.97 -0.04 3.68 2.95 3kirR1 PRO 85 HD3 0.00 0.35 -0.14 -0.04 3.65 3.82 3kirR1 ARG 86 H -0.11 0.47 -0.19 -0.55 8.46 8.07 3kirR1 ARG 86 HA -0.19 -0.08 0.32 -0.75 4.34 3.64 3kirR1 ARG 86 HB2 -0.45 0.31 0.14 -0.04 1.90 1.86 3kirR1 ARG 86 HB3 -0.48 -0.11 0.14 -0.04 1.80 1.31 3kirR1 ARG 86 HG2 -0.14 -0.14 0.08 -0.04 1.67 1.43 3kirR1 ARG 86 HG3 -0.11 -0.01 0.09 -0.04 1.67 1.60 3kirR1 ARG 86 HD2 -0.05 -0.12 -0.03 -0.04 3.22 2.98 3kirR1 ARG 86 HD3 -0.06 0.26 0.02 -0.04 3.22 3.39 3kirR1 TYR 87 H -0.06 0.56 -0.85 -0.55 8.29 7.39 3kirR1 TYR 87 HA 0.04 0.07 0.87 -0.75 4.56 4.79 3kirR1 TYR 87 HB2 0.11 0.06 0.23 -0.04 3.06 3.42 3kirR1 TYR 87 HB3 0.22 -0.11 0.13 -0.04 2.98 3.18 3kirR1 TYR 87 HD2 0.05 0.00 -0.04 -0.04 7.15 7.12 3kirR1 TYR 87 HE2 0.06 -0.03 -0.08 -0.04 6.85 6.75 3kirR1 ARG 88 H 0.21 0.15 0.14 -0.55 8.46 8.41 3kirR1 ARG 88 HA 0.02 -0.03 0.42 -0.75 4.34 3.99 3kirR1 ARG 88 HB2 -0.00 0.04 -0.07 -0.04 1.90 1.83 3kirR1 ARG 88 HB3 0.00 0.26 0.02 -0.04 1.80 2.04 3kirR1 ARG 88 HG2 -0.02 -0.07 0.09 -0.04 1.67 1.63 3kirR1 ARG 88 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.62 3kirR1 ARG 88 HD2 -0.01 0.03 -0.31 -0.04 3.22 2.89 3kirR1 ARG 88 HD3 -0.01 -0.08 -0.03 -0.04 3.22 3.05 3kirR1 ASP 89 H 0.04 0.95 -0.48 -0.55 8.40 8.37 3kirR1 ASP 89 HA 0.01 0.12 0.78 -0.75 4.63 4.79 3kirR1 ASP 89 HB2 0.00 0.11 0.06 -0.04 2.71 2.84 3kirR1 ASP 89 HB3 0.00 -0.09 0.10 -0.04 2.70 2.67 3kirR1 ARG 90 H 0.09 -0.02 -0.36 -0.55 8.46 7.62 3kirR1 ARG 90 HA -0.02 0.13 0.70 -0.75 4.34 4.40 3kirR1 ARG 90 HB2 0.11 0.06 0.01 -0.04 1.90 2.05 3kirR1 ARG 90 HB3 0.11 -0.09 0.01 -0.04 1.80 1.79 3kirR1 ARG 90 HG2 -0.27 0.13 -0.30 -0.04 1.67 1.19 3kirR1 ARG 90 HG3 -0.05 -0.03 -0.04 -0.04 1.67 1.51 3kirR1 ARG 90 HD2 0.07 -0.08 -0.17 -0.04 3.22 3.00 3kirR1 ARG 90 HD3 -0.15 0.19 -0.23 -0.04 3.22 2.99 3kirR1 GLN 91 H -0.07 0.19 0.05 -0.55 8.47 8.10 3kirR1 GLN 91 HA 0.01 0.12 0.76 -0.75 4.36 4.49 3kirR1 GLN 91 HB2 -0.03 0.00 0.20 -0.04 2.15 2.28 3kirR1 GLN 91 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 3kirR1 GLN 91 HG2 -0.00 0.04 -0.27 -0.04 2.40 2.13 3kirR1 GLN 91 HG3 -0.00 -0.00 -0.01 -0.04 2.39 2.33 3kirR1 GLN 91 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3kirR1 GLN 91 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 3kirR1 GLY 92 H -0.22 0.19 -0.07 -0.55 8.43 7.78 3kirR1 GLY 92 HA2 -0.05 -0.05 0.29 -0.51 4.01 3.69 3kirR1 GLY 92 HA3 -0.06 0.10 0.42 -0.51 4.01 3.96 3kirR1 GLY 93 H -0.04 0.04 0.12 -0.55 8.43 8.01 3kirR1 GLY 93 HA2 -0.04 -0.02 0.36 -0.51 4.01 3.80 3kirR1 GLY 93 HA3 -0.12 0.15 0.42 -0.51 4.01 3.95 3kirR1 TYR 94 H 0.22 -0.01 -0.04 -0.55 8.29 7.91 3kirR1 TYR 94 HA -0.16 0.24 0.48 -0.75 4.56 4.37 3kirR1 TYR 94 HB2 -0.32 -0.05 -0.07 -0.04 3.06 2.58 3kirR1 TYR 94 HB3 -0.99 0.17 0.06 -0.04 2.98 2.18 3kirR1 TYR 94 HD2 -0.75 0.01 -0.03 -0.04 7.15 6.33 3kirR1 TYR 94 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 3kirR1 THR 95 H 0.04 -0.06 -0.35 -0.55 8.28 7.36 3kirR1 THR 95 HA 0.05 0.41 0.96 -0.75 4.39 5.06 3kirR1 THR 95 HB 0.04 -0.17 -0.02 -0.04 4.32 4.14 3kirR1 THR 95 HG23 0.03 -0.02 -0.25 -0.04 1.22 0.94 3kirR1 ARG 96 H 0.04 0.60 0.26 -0.55 8.46 8.81 3kirR1 ARG 96 HA 0.02 0.19 0.97 -0.75 4.34 4.76 3kirR1 ARG 96 HB2 0.03 0.05 -0.13 -0.04 1.90 1.81 3kirR1 ARG 96 HB3 0.03 -0.09 0.04 -0.04 1.80 1.73 3kirR1 ARG 96 HG2 0.02 0.00 -0.16 -0.04 1.67 1.49 3kirR1 ARG 96 HG3 0.02 0.04 0.02 -0.04 1.67 1.71 3kirR1 ARG 96 HD2 0.02 -0.04 -0.10 -0.04 3.22 3.06 3kirR1 ARG 96 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 3kirR1 VAL 97 H 0.02 0.23 0.15 -0.55 8.24 8.08 3kirR1 VAL 97 HA 0.02 0.39 1.14 -0.75 4.13 4.92 3kirR1 VAL 97 HB 0.01 -0.02 0.06 -0.04 2.12 2.14 3kirR1 VAL 97 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 3kirR1 VAL 97 HG23 0.01 0.01 -0.22 -0.04 0.95 0.72 3kirR1 LEU 98 H 0.02 0.70 0.31 -0.55 8.37 8.85 3kirR1 LEU 98 HA 0.01 0.16 1.00 -0.75 4.35 4.77 3kirR1 LEU 98 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 3kirR1 LEU 98 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 3kirR1 LEU 98 HG 0.01 -0.08 -0.48 -0.04 1.64 1.05 3kirR1 LEU 98 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 3kirR1 LEU 98 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 3kirR1 LYS 99 H 0.01 0.17 0.15 -0.55 8.42 8.19 3kirR1 LYS 99 HA 0.01 -0.00 0.89 -0.75 4.32 4.46 3kirR1 LYS 99 HB2 0.01 0.15 -0.01 -0.04 1.87 1.97 3kirR1 LYS 99 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 3kirR1 LYS 99 HG2 0.01 -0.01 0.16 -0.04 1.46 1.57 3kirR1 LYS 99 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 3kirR1 LYS 99 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.60 3kirR1 LYS 99 HD3 0.01 -0.04 0.11 -0.04 1.68 1.71 3kirR1 LYS 99 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 3kirR1 LYS 99 HE3 0.01 0.02 0.05 -0.04 2.99 3.02 3kirR1 LEU 100 H 0.01 0.20 0.17 -0.55 8.37 8.20 3kirR1 LEU 100 HA 0.01 0.05 0.54 -0.75 4.35 4.20 3kirR1 LEU 100 HB2 0.01 -0.02 -0.11 -0.04 1.64 1.48 3kirR1 LEU 100 HB3 0.01 0.12 0.01 -0.04 1.64 1.74 3kirR1 LEU 100 HG 0.01 0.01 -0.10 -0.04 1.64 1.52 3kirR1 LEU 100 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 3kirR1 LEU 100 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.68 3kirR1 ALA 101 H 0.01 0.10 0.17 -0.55 8.40 8.14 3kirR1 ALA 101 HA 0.00 0.08 0.65 -0.75 4.34 4.32 3kirR1 ALA 101 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 3kirR1 GLU 102 H 0.00 0.06 0.07 -0.55 8.60 8.18 3kirR1 GLU 102 HA 0.00 -0.07 0.40 -0.75 4.29 3.87 3kirR1 GLU 102 HB2 0.00 0.51 0.62 -0.04 2.09 3.18 3kirR1 GLU 102 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 3kirR1 GLU 102 HG2 0.00 -0.02 0.00 -0.04 2.34 2.29 3kirR1 GLU 102 HG3 0.00 -0.09 -0.24 -0.04 2.34 1.97 3kirR1 ARG 103 H 0.00 0.07 0.10 -0.55 8.46 8.09 3kirR1 ARG 103 HA 0.01 0.14 0.63 -0.75 4.34 4.36 3kirR1 ARG 103 HB2 0.00 -0.02 -0.06 -0.04 1.90 1.78 3kirR1 ARG 103 HB3 0.00 0.00 -0.51 -0.04 1.80 1.26 3kirR1 ARG 103 HG2 0.00 0.00 -0.18 -0.04 1.67 1.46 3kirR1 ARG 103 HG3 0.00 -0.17 -0.06 -0.04 1.67 1.41 3kirR1 ARG 103 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 3kirR1 ARG 103 HD3 0.00 0.10 -0.00 -0.04 3.22 3.28 3kirR1 ARG 104 H 0.00 0.38 0.17 -0.55 8.46 8.47 3kirR1 ARG 104 HA 0.00 0.15 0.36 -0.75 4.34 4.09 3kirR1 ARG 104 HB2 0.00 -0.30 0.12 -0.04 1.90 1.68 3kirR1 ARG 104 HB3 0.00 0.07 -0.04 -0.04 1.80 1.80 3kirR1 ARG 104 HG2 0.01 0.08 -0.00 -0.04 1.67 1.71 3kirR1 ARG 104 HG3 0.01 0.11 0.07 -0.04 1.67 1.81 3kirR1 ARG 104 HD2 0.01 -0.08 0.02 -0.04 3.22 3.12 3kirR1 ARG 104 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.11 3kirR1 ARG 105 H 0.00 0.24 0.10 -0.55 8.46 8.24 3kirR1 ARG 105 HA 0.00 0.11 0.67 -0.75 4.34 4.37 3kirR1 ARG 105 HB2 0.00 0.01 0.26 -0.04 1.90 2.13 3kirR1 ARG 105 HB3 0.00 0.03 0.15 -0.04 1.80 1.94 3kirR1 ARG 105 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 3kirR1 ARG 105 HG3 0.00 0.04 0.04 -0.04 1.67 1.72 3kirR1 ARG 105 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 3kirR1 ARG 105 HD3 0.00 0.00 0.03 -0.04 3.22 3.22 3kirR1 GLY 106 H 0.00 -0.12 -0.08 -0.55 8.43 7.69 3kirR1 GLY 106 HA2 0.00 0.15 0.44 -0.51 4.01 4.10 3kirR1 GLY 106 HA3 0.00 0.06 0.24 -0.51 4.01 3.80 3kirR1 ASP 107 H 0.00 -0.35 0.21 -0.55 8.40 7.72 3kirR1 ASP 107 HA 0.00 0.19 0.51 -0.75 4.63 4.58 3kirR1 ASP 107 HB2 0.00 0.04 0.12 -0.04 2.71 2.83 3kirR1 ASP 107 HB3 0.00 0.16 -0.16 -0.04 2.70 2.66 3kirR1 GLY 108 H 0.00 -0.10 0.27 -0.55 8.43 8.06 3kirR1 GLY 108 HA2 0.00 0.14 0.32 -0.51 4.01 3.96 3kirR1 GLY 108 HA3 0.00 0.11 0.43 -0.51 4.01 4.04 3kirR1 ALA 109 H 0.00 -0.07 -0.13 -0.55 8.40 7.65 3kirR1 ALA 109 HA 0.00 0.20 0.52 -0.75 4.34 4.31 3kirR1 ALA 109 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 3kirR1 PRO 110 HA 0.01 0.06 0.56 -0.51 4.44 4.55 3kirR1 PRO 110 HB2 0.01 0.08 0.06 -0.04 2.28 2.39 3kirR1 PRO 110 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 3kirR1 PRO 110 HG2 0.01 -0.13 0.24 -0.04 2.03 2.11 3kirR1 PRO 110 HG3 0.01 0.07 0.14 -0.04 2.03 2.20 3kirR1 PRO 110 HD2 0.01 0.01 0.28 -0.04 3.68 3.94 3kirR1 PRO 110 HD3 0.00 0.30 0.31 -0.04 3.65 4.23 3kirR1 LEU 111 H 0.01 0.24 0.15 -0.55 8.37 8.22 3kirR1 LEU 111 HA 0.01 0.10 1.04 -0.75 4.35 4.75 3kirR1 LEU 111 HB2 0.01 0.06 0.03 -0.04 1.64 1.69 3kirR1 LEU 111 HB3 0.01 0.10 0.11 -0.04 1.64 1.82 3kirR1 LEU 111 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 3kirR1 LEU 111 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 3kirR1 LEU 111 HD23 0.01 -0.08 -0.56 -0.04 0.89 0.22 3kirR1 ALA 112 H 0.02 0.83 0.37 -0.55 8.40 9.07 3kirR1 ALA 112 HA 0.01 -0.07 0.78 -0.75 4.34 4.31 3kirR1 ALA 112 HB3 0.01 0.01 -0.23 -0.04 1.41 1.17 3kirR1 LEU 113 H 0.02 0.80 0.38 -0.55 8.37 9.02 3kirR1 LEU 113 HA 0.02 0.21 1.25 -0.75 4.35 5.08 3kirR1 LEU 113 HB2 0.02 0.12 0.06 -0.04 1.64 1.80 3kirR1 LEU 113 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.48 3kirR1 LEU 113 HG 0.02 0.01 -0.27 -0.04 1.64 1.36 3kirR1 LEU 113 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 3kirR1 LEU 113 HD23 0.02 -0.08 0.12 -0.04 0.89 0.91 3kirR1 VAL 114 H 0.03 0.73 0.37 -0.55 8.24 8.83 3kirR1 VAL 114 HA 0.03 0.39 1.19 -0.75 4.13 4.99 3kirR1 VAL 114 HB 0.04 -0.08 0.10 -0.04 2.12 2.14 3kirR1 VAL 114 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 3kirR1 VAL 114 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.73 3kirR1 GLU 115 H 0.04 0.58 0.39 -0.55 8.60 9.06 3kirR1 GLU 115 HA 0.05 0.36 1.10 -0.75 4.29 5.04 3kirR1 GLU 115 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.06 3kirR1 GLU 115 HB3 0.04 -0.12 0.03 -0.04 1.99 1.91 3kirR1 GLU 115 HG2 0.05 -0.05 0.04 -0.04 2.34 2.34 3kirR1 GLU 115 HG3 0.04 0.11 0.08 -0.04 2.34 2.53 3kirR1 LEU 116 H 0.07 0.24 0.24 -0.55 8.37 8.37 3kirR1 LEU 116 HA 0.08 0.16 0.90 -0.75 4.35 4.73 3kirR1 LEU 116 HB2 0.08 -0.01 0.24 -0.04 1.64 1.92 3kirR1 LEU 116 HB3 0.16 0.07 0.20 -0.04 1.64 2.03 3kirR1 LEU 116 HG 0.05 -0.01 -0.01 -0.04 1.64 1.62 3kirR1 LEU 116 HD13 0.06 -0.04 0.09 -0.04 0.93 1.00 3kirR1 LEU 116 HD23 0.05 0.01 0.04 -0.04 0.89 0.96 3kirR1 VAL 117 H 0.08 -0.13 -0.33 -0.55 8.24 7.31 3kirR1 VAL 117 HA 0.08 -0.10 0.29 -0.75 4.13 3.65 3kirR1 VAL 117 HB 0.16 0.34 -0.43 -0.04 2.12 2.15 3kirR1 VAL 117 HG13 0.17 -0.01 -0.24 -0.04 0.97 0.86 3kirR1 VAL 117 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.64 3kirR1 GLU 118 H 0.06 0.37 0.00 -0.55 8.60 8.48 3kirR1 GLU 118 HA 0.02 0.15 0.18 -0.75 4.29 3.89 3kirR1 GLU 118 HB2 0.03 0.50 0.19 -0.04 2.09 2.76 3kirR1 GLU 118 HB3 0.02 -0.11 -0.19 -0.04 1.99 1.68 3kirR1 GLU 118 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 3kirR1 GLU 118 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25