============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 -21.055 2.493 -20.693 -99.200 -91.000 HIS 4 0.900 -19.888 -0.771 -17.170 -99.200 -91.000 HIS 5 0.900 -21.056 -9.579 -18.014 -99.200 -91.000 HIS 6 0.900 -23.777 -4.615 -15.270 -99.200 -91.000 HIS 7 0.900 -17.620 -11.722 -11.413 -99.200 -91.000 HIS 8 0.900 -24.210 -8.800 -8.756 -99.200 -91.000 HIS 10 0.900 -19.067 -9.312 -0.445 -99.200 -91.000 PHE 26 1.000 9.826 -1.085 0.983 -99.200 -91.000 TRP 42 1.040 -9.397 -3.037 -2.158 -99.200 -91.000 TRP6 42 1.020 -9.136 -2.680 0.159 -99.200 -91.000 TYR 55 0.840 -0.777 1.601 -8.674 -99.200 -91.000 TYR 57 0.840 -3.496 -1.817 -4.887 -99.200 -91.000 TYR 61 0.840 -2.657 -8.647 -6.102 -99.200 -91.000 TRP 72 1.040 9.189 -2.832 -4.148 -99.200 -91.000 TRP6 72 1.020 11.271 -2.369 -3.140 -99.200 -91.000 TRP 88 1.040 2.010 4.772 -8.043 -99.200 -91.000 TRP6 88 1.020 1.442 5.687 -5.944 -99.200 -91.000 TRP 94 1.040 7.276 8.513 -0.290 -99.200 -91.000 TRP6 94 1.020 6.729 6.323 -0.973 -99.200 -91.000 PHE 119 1.000 4.979 14.085 12.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kpwA1 MET 1 HA 0.07 -0.04 0.14 -0.75 4.52 3.94 2kpwA1 MET 1 HB2 0.06 0.00 0.06 -0.04 2.15 2.23 2kpwA1 MET 1 HB3 0.08 -0.01 0.13 -0.04 2.03 2.19 2kpwA1 MET 1 HG2 0.23 -0.04 -0.01 -0.04 2.63 2.77 2kpwA1 MET 1 HG3 0.10 0.01 -0.01 -0.04 2.56 2.61 2kpwA1 MET 1 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 2kpwA1 GLY 2 H 0.05 0.14 0.04 -0.55 8.43 8.12 2kpwA1 GLY 2 HA2 -0.01 0.15 0.56 -0.51 4.01 4.20 2kpwA1 GLY 2 HA3 0.03 0.01 0.36 -0.51 4.01 3.91 2kpwA1 HIS 3 H -0.29 0.38 0.17 -0.55 8.41 8.12 2kpwA1 HIS 3 HA 0.05 0.17 0.82 -0.75 4.63 4.92 2kpwA1 HIS 3 HB2 0.00 -0.01 0.19 -0.04 3.26 3.39 2kpwA1 HIS 3 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 2kpwA1 HIS 3 HD2 -0.23 -0.02 -0.09 -0.04 6.97 6.59 2kpwA1 HIS 3 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.70 2kpwA1 HIS 4 H 0.02 0.15 -0.26 -0.55 8.41 7.77 2kpwA1 HIS 4 HA -0.03 0.05 0.42 -0.75 4.63 4.31 2kpwA1 HIS 4 HB2 -0.09 0.02 0.08 -0.04 3.26 3.23 2kpwA1 HIS 4 HB3 -0.02 0.18 -0.06 -0.04 3.20 3.26 2kpwA1 HIS 4 HD2 -0.62 -0.19 0.02 -0.04 6.97 6.14 2kpwA1 HIS 4 HE1 -0.11 -0.01 -0.05 -0.04 7.75 7.54 2kpwA1 HIS 5 H 0.02 0.11 0.12 -0.55 8.41 8.12 2kpwA1 HIS 5 HA -0.19 0.09 0.49 -0.75 4.63 4.26 2kpwA1 HIS 5 HB2 -0.05 -0.02 0.07 -0.04 3.26 3.22 2kpwA1 HIS 5 HB3 -0.08 0.02 0.03 -0.04 3.20 3.13 2kpwA1 HIS 5 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 2kpwA1 HIS 5 HE1 0.04 -0.02 0.07 -0.04 7.75 7.79 2kpwA1 HIS 6 H -0.74 0.10 0.18 -0.55 8.41 7.41 2kpwA1 HIS 6 HA -0.21 0.22 0.82 -0.75 4.63 4.70 2kpwA1 HIS 6 HB2 -0.34 -0.02 0.04 -0.04 3.26 2.91 2kpwA1 HIS 6 HB3 -0.33 -0.04 0.06 -0.04 3.20 2.85 2kpwA1 HIS 6 HD2 -0.23 -0.01 -0.04 -0.04 6.97 6.65 2kpwA1 HIS 6 HE1 -0.21 0.01 -0.00 -0.04 7.75 7.50 2kpwA1 HIS 7 H -0.09 0.20 0.05 -0.55 8.41 8.02 2kpwA1 HIS 7 HA -0.04 0.03 0.45 -0.75 4.63 4.32 2kpwA1 HIS 7 HB2 0.06 0.17 -0.18 -0.04 3.26 3.27 2kpwA1 HIS 7 HB3 -0.01 -0.02 -0.03 -0.04 3.20 3.09 2kpwA1 HIS 7 HD2 0.07 0.01 0.04 -0.04 6.97 7.04 2kpwA1 HIS 7 HE1 0.02 -0.03 -0.10 -0.04 7.75 7.59 2kpwA1 HIS 8 H -0.18 0.16 0.08 -0.55 8.41 7.92 2kpwA1 HIS 8 HA -0.15 0.09 0.57 -0.75 4.63 4.39 2kpwA1 HIS 8 HB2 -0.14 0.01 0.17 -0.04 3.26 3.26 2kpwA1 HIS 8 HB3 -0.13 0.02 0.01 -0.04 3.20 3.06 2kpwA1 HIS 8 HD2 -0.06 0.01 0.02 -0.04 6.97 6.90 2kpwA1 HIS 8 HE1 -0.09 0.03 -0.03 -0.04 7.75 7.62 2kpwA1 SER 9 H -0.12 0.31 0.26 -0.55 8.46 8.36 2kpwA1 SER 9 HA -0.06 0.09 0.50 -0.75 4.49 4.26 2kpwA1 SER 9 HB2 -0.01 0.01 -0.12 -0.04 3.95 3.79 2kpwA1 SER 9 HB3 0.02 -0.00 -0.07 -0.04 3.93 3.84 2kpwA1 HIS 10 H 0.13 0.18 0.06 -0.55 8.41 8.24 2kpwA1 HIS 10 HA 0.02 0.11 0.63 -0.75 4.63 4.64 2kpwA1 HIS 10 HB2 0.02 0.02 0.22 -0.04 3.26 3.48 2kpwA1 HIS 10 HB3 0.04 0.01 0.07 -0.04 3.20 3.28 2kpwA1 HIS 10 HD2 -0.00 0.00 0.00 -0.04 6.97 6.93 2kpwA1 HIS 10 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2kpwA1 MET 11 H 0.05 0.35 0.07 -0.55 8.47 8.39 2kpwA1 MET 11 HA 0.13 0.23 0.48 -0.75 4.52 4.60 2kpwA1 MET 11 HB2 0.08 -0.07 0.22 -0.04 2.15 2.34 2kpwA1 MET 11 HB3 0.18 0.07 0.10 -0.04 2.03 2.34 2kpwA1 MET 11 HG2 0.05 0.10 -0.06 -0.04 2.63 2.68 2kpwA1 MET 11 HG3 0.06 -0.01 -0.01 -0.04 2.56 2.57 2kpwA1 MET 11 HE3 0.09 0.01 -0.10 -0.04 2.10 2.06 2kpwA1 THR 12 H 0.20 0.67 0.26 -0.55 8.28 8.86 2kpwA1 THR 12 HA 1.01 0.04 0.57 -0.75 4.39 5.25 2kpwA1 THR 12 HB 0.18 0.04 -0.22 -0.04 4.32 4.28 2kpwA1 THR 12 HG23 0.17 -0.02 -0.28 -0.04 1.22 1.06 2kpwA1 GLY 13 H 0.54 0.23 0.17 -0.55 8.43 8.82 2kpwA1 GLY 13 HA2 0.05 0.11 0.49 -0.51 4.01 4.15 2kpwA1 GLY 13 HA3 -0.05 0.06 0.22 -0.51 4.01 3.72 2kpwA1 ASN 14 H -0.00 0.16 0.07 -0.55 8.53 8.21 2kpwA1 ASN 14 HA 0.05 0.20 0.58 -0.75 4.76 4.84 2kpwA1 ASN 14 HB2 0.01 -0.01 0.10 -0.04 2.88 2.94 2kpwA1 ASN 14 HB3 -0.00 -0.10 0.09 -0.04 2.79 2.74 2kpwA1 ASN 14 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 2kpwA1 ASN 14 HD22 0.01 -0.06 0.01 -0.04 7.74 7.66 2kpwA1 VAL 15 H 0.00 0.50 -0.11 -0.55 8.24 8.08 2kpwA1 VAL 15 HA -0.06 0.18 0.73 -0.75 4.13 4.23 2kpwA1 VAL 15 HB -0.29 -0.04 -0.19 -0.04 2.12 1.57 2kpwA1 VAL 15 HG13 -0.37 0.03 -0.06 -0.04 0.97 0.53 2kpwA1 VAL 15 HG23 -0.15 -0.01 -0.30 -0.04 0.95 0.45 2kpwA1 CYS 16 H -0.02 0.73 0.29 -0.55 8.50 8.95 2kpwA1 CYS 16 HA 0.03 0.15 0.83 -0.75 4.58 4.84 2kpwA1 CYS 16 HB2 0.01 0.04 0.02 -0.04 2.97 3.00 2kpwA1 CYS 16 HB3 0.02 0.05 -0.04 -0.04 2.97 2.96 2kpwA1 ILE 17 H 0.03 0.17 0.04 -0.55 8.25 7.94 2kpwA1 ILE 17 HA 0.03 0.05 0.58 -0.75 4.18 4.09 2kpwA1 ILE 17 HB 0.03 0.03 0.10 -0.04 1.89 2.01 2kpwA1 ILE 17 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.36 2kpwA1 ILE 17 HG13 0.05 -0.05 -0.03 -0.04 1.21 1.14 2kpwA1 ILE 17 HG23 0.04 0.00 -0.26 -0.04 0.93 0.67 2kpwA1 ILE 17 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 2kpwA1 GLU 18 H 0.03 0.29 0.32 -0.55 8.60 8.69 2kpwA1 GLU 18 HA 0.02 0.04 0.34 -0.75 4.29 3.94 2kpwA1 GLU 18 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 2kpwA1 GLU 18 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 2kpwA1 GLU 18 HG2 0.03 0.01 -0.29 -0.04 2.34 2.05 2kpwA1 GLU 18 HG3 0.02 -0.00 -0.04 -0.04 2.34 2.28 2kpwA1 GLU 19 H 0.05 0.32 0.08 -0.55 8.60 8.50 2kpwA1 GLU 19 HA 0.02 0.14 0.56 -0.75 4.29 4.26 2kpwA1 GLU 19 HB2 0.03 0.18 -0.21 -0.04 2.09 2.04 2kpwA1 GLU 19 HB3 0.05 -0.09 -0.12 -0.04 1.99 1.79 2kpwA1 GLU 19 HG2 -0.00 -0.02 -0.35 -0.04 2.34 1.92 2kpwA1 GLU 19 HG3 0.00 0.04 0.05 -0.04 2.34 2.39 2kpwA1 ILE 20 H 0.00 0.24 0.10 -0.55 8.25 8.04 2kpwA1 ILE 20 HA 0.01 0.05 1.02 -0.75 4.18 4.51 2kpwA1 ILE 20 HB 0.02 0.03 0.05 -0.04 1.89 1.95 2kpwA1 ILE 20 HG12 0.05 -0.05 -0.09 -0.04 1.49 1.36 2kpwA1 ILE 20 HG13 0.03 -0.03 -0.18 -0.04 1.21 0.98 2kpwA1 ILE 20 HG23 0.20 0.04 -0.01 -0.04 0.93 1.12 2kpwA1 ILE 20 HD13 0.01 0.02 -0.14 -0.04 0.88 0.72 2kpwA1 ASP 21 H -0.36 0.55 0.31 -0.55 8.40 8.35 2kpwA1 ASP 21 HA -0.48 0.07 0.37 -0.75 4.63 3.84 2kpwA1 ASP 21 HB2 -2.64 0.14 0.20 -0.04 2.71 0.37 2kpwA1 ASP 21 HB3 -0.88 -0.15 0.32 -0.04 2.70 1.95 2kpwA1 VAL 22 H -0.20 0.15 0.23 -0.55 8.24 7.86 2kpwA1 VAL 22 HA -0.10 0.20 0.38 -0.75 4.13 3.86 2kpwA1 VAL 22 HB -0.07 0.05 0.15 -0.04 2.12 2.21 2kpwA1 VAL 22 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.86 2kpwA1 VAL 22 HG23 -0.05 0.03 0.03 -0.04 0.95 0.91 2kpwA1 ASP 23 H -0.23 -0.04 -0.12 -0.55 8.40 7.45 2kpwA1 ASP 23 HA -0.14 0.25 0.66 -0.75 4.63 4.63 2kpwA1 ASP 23 HB2 -0.11 0.02 0.07 -0.04 2.71 2.65 2kpwA1 ASP 23 HB3 -0.20 -0.10 0.02 -0.04 2.70 2.38 2kpwA1 GLY 24 H -0.43 -0.02 -0.26 -0.55 8.43 7.18 2kpwA1 GLY 24 HA2 -0.82 0.22 0.28 -0.51 4.01 3.18 2kpwA1 GLY 24 HA3 -0.89 -0.04 0.88 -0.51 4.01 3.45 2kpwA1 LYS 25 H -0.66 -0.09 0.10 -0.55 8.42 7.21 2kpwA1 LYS 25 HA -0.43 0.20 0.71 -0.75 4.32 4.05 2kpwA1 LYS 25 HB2 -0.21 -0.08 0.13 -0.04 1.87 1.67 2kpwA1 LYS 25 HB3 0.18 0.12 0.05 -0.04 1.79 2.10 2kpwA1 LYS 25 HG2 -0.09 0.13 -0.05 -0.04 1.46 1.40 2kpwA1 LYS 25 HG3 -0.22 -0.18 -0.08 -0.04 1.46 0.94 2kpwA1 LYS 25 HD2 0.15 -0.06 0.02 -0.04 1.69 1.75 2kpwA1 LYS 25 HD3 0.30 0.10 0.02 -0.04 1.68 2.05 2kpwA1 LYS 25 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.85 2kpwA1 LYS 25 HE3 0.09 0.04 -0.01 -0.04 2.99 3.06 2kpwA1 PHE 26 H -0.81 -0.02 0.19 -0.55 8.34 7.15 2kpwA1 PHE 26 HA 0.04 0.41 1.05 -0.75 4.62 5.37 2kpwA1 PHE 26 HB2 -0.70 0.01 -0.26 -0.04 3.15 2.16 2kpwA1 PHE 26 HB3 -1.19 0.01 -0.29 -0.04 3.06 1.54 2kpwA1 PHE 26 HD2 -0.81 0.02 -0.29 -0.04 7.28 6.16 2kpwA1 PHE 26 HE2 -0.22 0.06 -0.07 -0.04 7.38 7.12 2kpwA1 PHE 26 HZ -0.14 0.05 -0.04 -0.04 7.32 7.15 2kpwA1 ILE 27 H 0.26 0.56 0.29 -0.55 8.25 8.81 2kpwA1 ILE 27 HA 0.16 0.10 0.97 -0.75 4.18 4.66 2kpwA1 ILE 27 HB 0.16 -0.02 0.15 -0.04 1.89 2.15 2kpwA1 ILE 27 HG12 0.13 0.03 -0.10 -0.04 1.49 1.51 2kpwA1 ILE 27 HG13 0.39 -0.04 -0.23 -0.04 1.21 1.30 2kpwA1 ILE 27 HG23 0.08 0.01 -0.19 -0.04 0.93 0.79 2kpwA1 ILE 27 HD13 -0.08 0.02 -0.09 -0.04 0.88 0.69 2kpwA1 ARG 28 H 0.13 0.47 0.22 -0.55 8.46 8.73 2kpwA1 ARG 28 HA 0.06 0.18 0.99 -0.75 4.34 4.82 2kpwA1 ARG 28 HB2 0.14 -0.08 -0.03 -0.04 1.90 1.88 2kpwA1 ARG 28 HB3 0.11 0.14 0.23 -0.04 1.80 2.24 2kpwA1 ARG 28 HG2 0.04 -0.06 -0.17 -0.04 1.67 1.44 2kpwA1 ARG 28 HG3 0.02 0.09 -0.13 -0.04 1.67 1.60 2kpwA1 ARG 28 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.16 2kpwA1 ARG 28 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 2kpwA1 LEU 29 H 0.05 0.65 0.36 -0.55 8.37 8.88 2kpwA1 LEU 29 HA 0.02 0.10 0.80 -0.75 4.35 4.52 2kpwA1 LEU 29 HB2 -0.00 0.06 0.08 -0.04 1.64 1.74 2kpwA1 LEU 29 HB3 -0.05 -0.05 -0.07 -0.04 1.64 1.43 2kpwA1 LEU 29 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 2kpwA1 LEU 29 HD13 0.11 -0.03 -0.20 -0.04 0.93 0.77 2kpwA1 LEU 29 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2kpwA1 LYS 30 H -0.02 0.39 0.20 -0.55 8.42 8.43 2kpwA1 LYS 30 HA -0.01 0.15 0.93 -0.75 4.32 4.64 2kpwA1 LYS 30 HB2 0.01 -0.04 -0.23 -0.04 1.87 1.57 2kpwA1 LYS 30 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 2kpwA1 LYS 30 HG2 -0.00 -0.02 -0.32 -0.04 1.46 1.08 2kpwA1 LYS 30 HG3 0.00 0.04 -0.17 -0.04 1.46 1.29 2kpwA1 LYS 30 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 2kpwA1 LYS 30 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.56 2kpwA1 LYS 30 HE2 0.01 0.01 -0.10 -0.04 2.99 2.86 2kpwA1 LYS 30 HE3 0.01 0.03 -0.09 -0.04 2.99 2.90 2kpwA1 ASN 31 H -0.03 0.65 0.16 -0.55 8.53 8.77 2kpwA1 ASN 31 HA -0.05 0.13 0.73 -0.75 4.76 4.81 2kpwA1 ASN 31 HB2 -0.10 -0.07 -0.01 -0.04 2.88 2.67 2kpwA1 ASN 31 HB3 -0.04 0.17 0.22 -0.04 2.79 3.10 2kpwA1 ASN 31 HD21 -0.03 0.25 -0.14 -0.04 7.03 7.07 2kpwA1 ASN 31 HD22 -0.03 0.02 -0.18 -0.04 7.74 7.51 2kpwA1 THR 32 H -0.02 0.58 0.31 -0.55 8.28 8.60 2kpwA1 THR 32 HA -0.01 0.09 0.83 -0.75 4.39 4.55 2kpwA1 THR 32 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 2kpwA1 THR 32 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 2kpwA1 SER 33 H -0.02 0.09 -0.32 -0.55 8.46 7.66 2kpwA1 SER 33 HA -0.00 0.15 0.53 -0.75 4.49 4.41 2kpwA1 SER 33 HB2 -0.01 -0.09 0.22 -0.04 3.95 4.02 2kpwA1 SER 33 HB3 -0.01 -0.17 0.15 -0.04 3.93 3.86 2kpwA1 GLU 34 H -0.01 0.12 0.18 -0.55 8.60 8.34 2kpwA1 GLU 34 HA -0.01 0.19 0.68 -0.75 4.29 4.40 2kpwA1 GLU 34 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 2kpwA1 GLU 34 HB3 -0.01 0.02 0.14 -0.04 1.99 2.11 2kpwA1 GLU 34 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2kpwA1 GLU 34 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 2kpwA1 GLN 35 H -0.01 0.07 -0.15 -0.55 8.47 7.83 2kpwA1 GLN 35 HA -0.01 0.17 0.76 -0.75 4.36 4.52 2kpwA1 GLN 35 HB2 -0.01 0.07 -0.26 -0.04 2.15 1.91 2kpwA1 GLN 35 HB3 -0.01 -0.04 -0.09 -0.04 2.02 1.83 2kpwA1 GLN 35 HG2 -0.01 0.16 -0.11 -0.04 2.40 2.40 2kpwA1 GLN 35 HG3 -0.01 -0.02 0.08 -0.04 2.39 2.41 2kpwA1 GLN 35 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2kpwA1 GLN 35 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2kpwA1 ASP 36 H -0.01 0.14 0.09 -0.55 8.40 8.07 2kpwA1 ASP 36 HA -0.02 0.18 0.45 -0.75 4.63 4.48 2kpwA1 ASP 36 HB2 -0.01 0.00 0.10 -0.04 2.71 2.77 2kpwA1 ASP 36 HB3 -0.01 0.02 -0.16 -0.04 2.70 2.51 2kpwA1 GLN 37 H -0.04 0.67 0.33 -0.55 8.47 8.89 2kpwA1 GLN 37 HA -0.02 0.19 0.63 -0.75 4.36 4.40 2kpwA1 GLN 37 HB2 -0.10 -0.10 0.13 -0.04 2.15 2.05 2kpwA1 GLN 37 HB3 -0.05 0.28 0.07 -0.04 2.02 2.28 2kpwA1 GLN 37 HG2 -0.03 0.29 0.14 -0.04 2.40 2.76 2kpwA1 GLN 37 HG3 -0.04 -0.38 0.13 -0.04 2.39 2.06 2kpwA1 GLN 37 HE21 0.02 0.51 0.32 -0.04 6.97 7.77 2kpwA1 GLN 37 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 2kpwA1 PRO 38 HA -0.11 0.01 0.65 -0.51 4.44 4.49 2kpwA1 PRO 38 HB2 0.00 -0.03 -0.06 -0.04 2.28 2.14 2kpwA1 PRO 38 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2kpwA1 PRO 38 HG2 0.06 0.19 0.18 -0.04 2.03 2.43 2kpwA1 PRO 38 HG3 0.04 -0.01 0.07 -0.04 2.03 2.09 2kpwA1 PRO 38 HD2 0.02 0.25 0.37 -0.04 3.68 4.28 2kpwA1 PRO 38 HD3 0.00 0.23 0.30 -0.04 3.65 4.14 2kpwA1 MET 39 H -0.31 0.27 0.23 -0.55 8.47 8.11 2kpwA1 MET 39 HA -0.41 0.06 0.29 -0.75 4.52 3.70 2kpwA1 MET 39 HB2 -0.65 0.02 0.04 -0.04 2.15 1.52 2kpwA1 MET 39 HB3 -0.62 0.06 0.14 -0.04 2.03 1.57 2kpwA1 MET 39 HG2 -0.26 0.05 -0.11 -0.04 2.63 2.27 2kpwA1 MET 39 HG3 -0.14 -0.03 -0.56 -0.04 2.56 1.79 2kpwA1 MET 39 HE3 -0.82 0.01 -0.11 -0.04 2.10 1.14 2kpwA1 GLY 40 H -0.12 0.09 -0.12 -0.55 8.43 7.73 2kpwA1 GLY 40 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 2kpwA1 GLY 40 HA3 0.08 0.11 0.43 -0.51 4.01 4.13 2kpwA1 GLY 41 H 0.24 0.38 0.10 -0.55 8.43 8.60 2kpwA1 GLY 41 HA2 0.17 -0.00 0.07 -0.51 4.01 3.73 2kpwA1 GLY 41 HA3 0.10 0.11 0.33 -0.51 4.01 4.03 2kpwA1 TRP 42 H 0.40 0.06 0.00 -0.55 7.97 7.88 2kpwA1 TRP 42 HA -0.01 0.06 0.22 -0.75 4.62 4.14 2kpwA1 TRP 42 HB2 -0.29 -0.09 0.01 -0.04 3.23 2.81 2kpwA1 TRP 42 HB3 -0.04 0.15 0.04 -0.04 3.23 3.34 2kpwA1 TRP 42 HD1 -0.08 -0.01 0.12 -0.04 7.22 7.20 2kpwA1 TRP 42 HE1 -0.06 0.26 -0.11 -0.04 10.20 10.25 2kpwA1 TRP 42 HE3 -0.07 0.03 -0.18 -0.04 7.59 7.34 2kpwA1 TRP 42 HZ2 -0.04 -0.33 0.19 -0.04 7.44 7.22 2kpwA1 TRP 42 HZ3 -0.03 -0.00 -0.12 -0.04 7.13 6.93 2kpwA1 TRP 42 HH2 -0.03 0.10 0.07 -0.04 7.19 7.29 2kpwA1 GLU 43 H 0.14 0.62 0.16 -0.55 8.60 8.98 2kpwA1 GLU 43 HA 0.10 0.30 0.90 -0.75 4.29 4.84 2kpwA1 GLU 43 HB2 0.01 0.08 -0.11 -0.04 2.09 2.03 2kpwA1 GLU 43 HB3 0.01 -0.01 0.10 -0.04 1.99 2.06 2kpwA1 GLU 43 HG2 0.02 -0.07 -0.35 -0.04 2.34 1.89 2kpwA1 GLU 43 HG3 -0.03 -0.02 -0.29 -0.04 2.34 1.96 2kpwA1 MET 44 H 0.09 0.73 0.25 -0.55 8.47 8.99 2kpwA1 MET 44 HA 0.14 0.24 0.97 -0.75 4.52 5.11 2kpwA1 MET 44 HB2 0.32 -0.04 0.00 -0.04 2.15 2.39 2kpwA1 MET 44 HB3 -0.00 -0.00 0.17 -0.04 2.03 2.16 2kpwA1 MET 44 HG2 0.03 -0.01 -0.35 -0.04 2.63 2.26 2kpwA1 MET 44 HG3 0.10 0.02 -0.16 -0.04 2.56 2.49 2kpwA1 MET 44 HE3 -0.12 0.00 -0.06 -0.04 2.10 1.89 2kpwA1 ILE 45 H 0.06 0.65 0.34 -0.55 8.25 8.75 2kpwA1 ILE 45 HA 0.07 0.08 0.77 -0.75 4.18 4.34 2kpwA1 ILE 45 HB 0.03 -0.03 0.22 -0.04 1.89 2.07 2kpwA1 ILE 45 HG12 0.02 0.02 -0.06 -0.04 1.49 1.42 2kpwA1 ILE 45 HG13 0.04 -0.04 -0.13 -0.04 1.21 1.04 2kpwA1 ILE 45 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.64 2kpwA1 ILE 45 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.69 2kpwA1 ARG 46 H 0.17 0.69 0.38 -0.55 8.46 9.15 2kpwA1 ARG 46 HA -0.04 0.11 0.88 -0.75 4.34 4.54 2kpwA1 ARG 46 HB2 0.19 -0.07 0.02 -0.04 1.90 2.01 2kpwA1 ARG 46 HB3 0.15 0.04 0.23 -0.04 1.80 2.18 2kpwA1 ARG 46 HG2 -0.43 0.12 -0.22 -0.04 1.67 1.09 2kpwA1 ARG 46 HG3 -0.39 -0.06 -0.08 -0.04 1.67 1.10 2kpwA1 ARG 46 HD2 -2.12 -0.04 -0.10 -0.04 3.22 0.92 2kpwA1 ARG 46 HD3 -0.47 -0.04 -0.08 -0.04 3.22 2.59 2kpwA1 LYS 47 H -0.05 0.72 0.36 -0.55 8.42 8.89 2kpwA1 LYS 47 HA -0.05 0.11 0.90 -0.75 4.32 4.53 2kpwA1 LYS 47 HB2 -0.03 0.03 0.08 -0.04 1.87 1.90 2kpwA1 LYS 47 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 2kpwA1 LYS 47 HG2 -0.00 -0.04 -0.18 -0.04 1.46 1.19 2kpwA1 LYS 47 HG3 -0.01 0.10 -0.06 -0.04 1.46 1.45 2kpwA1 LYS 47 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 2kpwA1 LYS 47 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 2kpwA1 LYS 47 HE2 0.01 -0.00 -0.10 -0.04 2.99 2.85 2kpwA1 LYS 47 HE3 -0.00 -0.00 -0.13 -0.04 2.99 2.82 2kpwA1 ILE 48 H -0.04 0.16 0.09 -0.55 8.25 7.91 2kpwA1 ILE 48 HA -0.07 0.12 0.48 -0.75 4.18 3.96 2kpwA1 ILE 48 HB -0.21 0.07 -0.20 -0.04 1.89 1.51 2kpwA1 ILE 48 HG12 0.02 -0.05 -0.36 -0.04 1.49 1.06 2kpwA1 ILE 48 HG13 0.02 0.19 -0.18 -0.04 1.21 1.20 2kpwA1 ILE 48 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.79 2kpwA1 ILE 48 HD13 0.18 -0.01 -0.09 -0.04 0.88 0.92 2kpwA1 GLY 49 H -0.02 0.29 0.12 -0.55 8.43 8.28 2kpwA1 GLY 49 HA2 0.01 0.03 0.52 -0.51 4.01 4.06 2kpwA1 GLY 49 HA3 0.01 0.07 0.28 -0.51 4.01 3.87 2kpwA1 ASP 50 H 0.01 0.15 0.08 -0.55 8.40 8.10 2kpwA1 ASP 50 HA 0.01 0.02 0.42 -0.75 4.63 4.32 2kpwA1 ASP 50 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 2kpwA1 ASP 50 HB3 0.01 0.18 0.30 -0.04 2.70 3.14 2kpwA1 THR 51 H 0.00 0.57 0.26 -0.55 8.28 8.56 2kpwA1 THR 51 HA 0.00 0.20 0.85 -0.75 4.39 4.69 2kpwA1 THR 51 HB 0.00 -0.00 0.02 -0.04 4.32 4.29 2kpwA1 THR 51 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 2kpwA1 SER 52 H 0.01 0.26 0.19 -0.55 8.46 8.37 2kpwA1 SER 52 HA -0.02 0.14 0.58 -0.75 4.49 4.43 2kpwA1 SER 52 HB2 0.01 0.08 -0.17 -0.04 3.95 3.83 2kpwA1 SER 52 HB3 -0.01 -0.02 -0.05 -0.04 3.93 3.81 2kpwA1 VAL 53 H 0.04 0.61 0.26 -0.55 8.24 8.60 2kpwA1 VAL 53 HA 0.11 0.14 0.91 -0.75 4.13 4.52 2kpwA1 VAL 53 HB 0.04 0.01 -0.11 -0.04 2.12 2.02 2kpwA1 VAL 53 HG13 -0.04 -0.00 -0.01 -0.04 0.97 0.87 2kpwA1 VAL 53 HG23 0.28 0.04 0.00 -0.04 0.95 1.24 2kpwA1 SER 54 H 0.19 0.17 0.18 -0.55 8.46 8.45 2kpwA1 SER 54 HA 0.14 0.25 1.12 -0.75 4.49 5.25 2kpwA1 SER 54 HB2 0.04 0.00 -0.20 -0.04 3.95 3.75 2kpwA1 SER 54 HB3 0.07 -0.04 -0.11 -0.04 3.93 3.81 2kpwA1 TYR 55 H -0.11 0.51 0.21 -0.55 8.29 8.35 2kpwA1 TYR 55 HA -0.29 0.14 0.85 -0.75 4.56 4.51 2kpwA1 TYR 55 HB2 -2.36 0.03 -0.14 -0.04 3.06 0.55 2kpwA1 TYR 55 HB3 -1.17 -0.04 0.08 -0.04 2.98 1.80 2kpwA1 TYR 55 HD2 -0.72 -0.02 -0.08 -0.04 7.15 6.28 2kpwA1 TYR 55 HE2 -0.31 -0.06 -0.08 -0.04 6.85 6.36 2kpwA1 LYS 56 H -0.58 0.15 0.14 -0.55 8.42 7.57 2kpwA1 LYS 56 HA -0.16 0.34 0.99 -0.75 4.32 4.74 2kpwA1 LYS 56 HB2 -0.11 -0.05 0.03 -0.04 1.87 1.70 2kpwA1 LYS 56 HB3 -0.23 -0.06 0.11 -0.04 1.79 1.57 2kpwA1 LYS 56 HG2 -0.09 0.24 -0.11 -0.04 1.46 1.46 2kpwA1 LYS 56 HG3 -0.01 0.17 0.02 -0.04 1.46 1.60 2kpwA1 LYS 56 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2kpwA1 LYS 56 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.51 2kpwA1 LYS 56 HE2 0.01 0.08 0.08 -0.04 2.99 3.12 2kpwA1 LYS 56 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.91 2kpwA1 TYR 57 H 0.16 0.61 0.10 -0.55 8.29 8.61 2kpwA1 TYR 57 HA -0.15 0.13 0.63 -0.75 4.56 4.41 2kpwA1 TYR 57 HB2 0.05 -0.15 -0.04 -0.04 3.06 2.88 2kpwA1 TYR 57 HB3 0.08 -0.04 0.03 -0.04 2.98 3.01 2kpwA1 TYR 57 HD2 0.14 0.16 -0.17 -0.04 7.15 7.24 2kpwA1 TYR 57 HE2 0.09 -0.03 -0.17 -0.04 6.85 6.70 2kpwA1 THR 58 H 0.26 0.13 0.12 -0.55 8.28 8.24 2kpwA1 THR 58 HA 0.07 0.26 0.85 -0.75 4.39 4.81 2kpwA1 THR 58 HB 0.04 0.08 -0.12 -0.04 4.32 4.29 2kpwA1 THR 58 HG23 0.13 -0.02 -0.09 -0.04 1.22 1.20 2kpwA1 SER 59 H 0.05 0.20 0.14 -0.55 8.46 8.30 2kpwA1 SER 59 HA -0.04 -0.07 0.61 -0.75 4.49 4.24 2kpwA1 SER 59 HB2 0.02 0.03 0.25 -0.04 3.95 4.22 2kpwA1 SER 59 HB3 0.00 -0.03 0.11 -0.04 3.93 3.97 2kpwA1 ARG 60 H 0.09 0.27 0.28 -0.55 8.46 8.55 2kpwA1 ARG 60 HA 0.08 0.17 0.64 -0.75 4.34 4.47 2kpwA1 ARG 60 HB2 0.11 0.01 0.15 -0.04 1.90 2.13 2kpwA1 ARG 60 HB3 0.11 0.02 -0.20 -0.04 1.80 1.69 2kpwA1 ARG 60 HG2 0.34 0.01 -0.10 -0.04 1.67 1.87 2kpwA1 ARG 60 HG3 0.29 0.00 -0.18 -0.04 1.67 1.74 2kpwA1 ARG 60 HD2 0.10 -0.05 -0.08 -0.04 3.22 3.16 2kpwA1 ARG 60 HD3 0.08 0.06 -0.03 -0.04 3.22 3.29 2kpwA1 TYR 61 H -0.05 0.07 0.21 -0.55 8.29 7.96 2kpwA1 TYR 61 HA 0.00 0.12 0.60 -0.75 4.56 4.53 2kpwA1 TYR 61 HB2 -0.00 0.03 -0.00 -0.04 3.06 3.04 2kpwA1 TYR 61 HB3 0.02 0.19 -0.21 -0.04 2.98 2.93 2kpwA1 TYR 61 HD2 0.00 -0.02 -0.23 -0.04 7.15 6.86 2kpwA1 TYR 61 HE2 0.01 0.01 -0.08 -0.04 6.85 6.76 2kpwA1 VAL 62 H 0.06 0.22 0.11 -0.55 8.24 8.09 2kpwA1 VAL 62 HA -0.15 0.10 0.95 -0.75 4.13 4.28 2kpwA1 VAL 62 HB -0.00 -0.01 0.00 -0.04 2.12 2.07 2kpwA1 VAL 62 HG13 -0.03 0.01 -0.53 -0.04 0.97 0.38 2kpwA1 VAL 62 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.71 2kpwA1 LEU 63 H -0.12 0.65 0.22 -0.55 8.37 8.57 2kpwA1 LEU 63 HA 0.03 0.06 0.50 -0.75 4.35 4.19 2kpwA1 LEU 63 HB2 -0.12 0.00 0.21 -0.04 1.64 1.69 2kpwA1 LEU 63 HB3 -0.07 0.06 0.04 -0.04 1.64 1.63 2kpwA1 LEU 63 HG -0.19 -0.02 -0.05 -0.04 1.64 1.34 2kpwA1 LEU 63 HD13 -0.28 -0.02 -0.13 -0.04 0.93 0.45 2kpwA1 LEU 63 HD23 0.13 0.02 -0.17 -0.04 0.89 0.83 2kpwA1 LYS 64 H 0.01 0.20 0.22 -0.55 8.42 8.30 2kpwA1 LYS 64 HA -0.01 0.01 0.45 -0.75 4.32 4.02 2kpwA1 LYS 64 HB2 0.01 0.01 -0.00 -0.04 1.87 1.84 2kpwA1 LYS 64 HB3 0.00 0.02 0.05 -0.04 1.79 1.83 2kpwA1 LYS 64 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 2kpwA1 LYS 64 HG3 0.02 0.11 0.08 -0.04 1.46 1.63 2kpwA1 LYS 64 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2kpwA1 LYS 64 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 2kpwA1 LYS 64 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2kpwA1 LYS 64 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 2kpwA1 ALA 65 H -0.01 0.08 -0.00 -0.55 8.40 7.93 2kpwA1 ALA 65 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2kpwA1 ALA 65 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 2kpwA1 GLY 66 H -0.01 0.52 0.43 -0.55 8.43 8.83 2kpwA1 GLY 66 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 2kpwA1 GLY 66 HA3 -0.00 0.10 0.66 -0.51 4.01 4.26 2kpwA1 GLN 67 H -0.01 0.48 -0.06 -0.55 8.47 8.33 2kpwA1 GLN 67 HA 0.00 0.08 0.59 -0.75 4.36 4.28 2kpwA1 GLN 67 HB2 0.01 -0.06 -0.01 -0.04 2.15 2.05 2kpwA1 GLN 67 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 2kpwA1 GLN 67 HG2 0.04 -0.09 0.04 -0.04 2.40 2.34 2kpwA1 GLN 67 HG3 0.02 0.06 -0.25 -0.04 2.39 2.18 2kpwA1 GLN 67 HE21 0.01 0.32 0.18 -0.04 6.97 7.44 2kpwA1 GLN 67 HE22 0.01 -0.06 0.11 -0.04 7.69 7.70 2kpwA1 THR 68 H 0.00 0.17 0.23 -0.55 8.28 8.14 2kpwA1 THR 68 HA -0.00 0.11 0.95 -0.75 4.39 4.69 2kpwA1 THR 68 HB 0.01 0.03 0.04 -0.04 4.32 4.36 2kpwA1 THR 68 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2kpwA1 VAL 69 H 0.01 0.68 0.25 -0.55 8.24 8.62 2kpwA1 VAL 69 HA 0.01 0.23 0.86 -0.75 4.13 4.48 2kpwA1 VAL 69 HB 0.02 0.08 -0.16 -0.04 2.12 2.02 2kpwA1 VAL 69 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 2kpwA1 VAL 69 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.74 2kpwA1 THR 70 H 0.03 0.20 0.20 -0.55 8.28 8.16 2kpwA1 THR 70 HA -0.01 0.22 0.89 -0.75 4.39 4.74 2kpwA1 THR 70 HB 0.06 -0.03 0.09 -0.04 4.32 4.41 2kpwA1 THR 70 HG23 -0.93 -0.01 -0.27 -0.04 1.22 -0.03 2kpwA1 ILE 71 H 0.07 0.77 0.34 -0.55 8.25 8.88 2kpwA1 ILE 71 HA 0.15 0.39 0.99 -0.75 4.18 4.95 2kpwA1 ILE 71 HB 0.17 -0.09 0.27 -0.04 1.89 2.20 2kpwA1 ILE 71 HG12 0.16 0.05 -0.06 -0.04 1.49 1.60 2kpwA1 ILE 71 HG13 0.14 0.00 -0.06 -0.04 1.21 1.25 2kpwA1 ILE 71 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 2kpwA1 ILE 71 HD13 0.19 0.02 -0.21 -0.04 0.88 0.83 2kpwA1 TRP 72 H 0.42 0.70 0.31 -0.55 7.97 8.85 2kpwA1 TRP 72 HA 0.25 0.10 0.64 -0.75 4.62 4.85 2kpwA1 TRP 72 HB2 0.05 -0.02 0.08 -0.04 3.23 3.31 2kpwA1 TRP 72 HB3 0.07 0.05 -0.21 -0.04 3.23 3.11 2kpwA1 TRP 72 HD1 -0.03 0.16 -0.09 -0.04 7.22 7.22 2kpwA1 TRP 72 HE1 -0.20 0.00 -0.09 -0.04 10.20 9.87 2kpwA1 TRP 72 HE3 0.10 0.11 -0.11 -0.04 7.59 7.65 2kpwA1 TRP 72 HZ2 -0.35 0.02 -0.07 -0.04 7.44 7.00 2kpwA1 TRP 72 HZ3 0.13 0.03 -0.01 -0.04 7.13 7.25 2kpwA1 TRP 72 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2kpwA1 ALA 73 H 0.32 0.69 0.31 -0.55 8.40 9.17 2kpwA1 ALA 73 HA 0.28 0.05 0.50 -0.75 4.34 4.41 2kpwA1 ALA 73 HB3 0.28 0.03 -0.04 -0.04 1.41 1.64 2kpwA1 ALA 74 H 0.19 0.31 0.26 -0.55 8.40 8.61 2kpwA1 ALA 74 HA 0.08 -0.00 0.26 -0.75 4.34 3.92 2kpwA1 ALA 74 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 2kpwA1 ASN 75 H 0.04 0.43 0.52 -0.55 8.53 8.98 2kpwA1 ASN 75 HA 0.02 0.01 0.48 -0.75 4.76 4.52 2kpwA1 ASN 75 HB2 0.01 0.00 0.30 -0.04 2.88 3.16 2kpwA1 ASN 75 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2kpwA1 ASN 75 HD21 -0.02 0.03 0.13 -0.04 7.03 7.13 2kpwA1 ASN 75 HD22 -0.02 0.04 0.08 -0.04 7.74 7.80 2kpwA1 ALA 76 H -0.00 0.16 0.28 -0.55 8.40 8.30 2kpwA1 ALA 76 HA 0.10 0.18 0.83 -0.75 4.34 4.70 2kpwA1 ALA 76 HB3 -0.22 0.01 -0.19 -0.04 1.41 0.97 2kpwA1 GLY 77 H -0.09 0.09 0.14 -0.55 8.43 8.02 2kpwA1 GLY 77 HA2 -0.09 0.03 0.36 -0.51 4.01 3.80 2kpwA1 GLY 77 HA3 -0.13 0.16 0.67 -0.51 4.01 4.20 2kpwA1 VAL 78 H -0.41 0.03 -0.77 -0.55 8.24 6.55 2kpwA1 VAL 78 HA -0.24 0.08 0.40 -0.75 4.13 3.61 2kpwA1 VAL 78 HB -0.63 -0.03 -0.12 -0.04 2.12 1.30 2kpwA1 VAL 78 HG13 -0.27 0.04 -0.02 -0.04 0.97 0.67 2kpwA1 VAL 78 HG23 -0.81 0.02 -0.07 -0.04 0.95 0.05 2kpwA1 THR 79 H -0.14 0.08 0.07 -0.55 8.28 7.74 2kpwA1 THR 79 HA -0.07 0.04 0.37 -0.75 4.39 3.98 2kpwA1 THR 79 HB -0.07 -0.04 0.01 -0.04 4.32 4.17 2kpwA1 THR 79 HG23 -0.03 0.03 -0.27 -0.04 1.22 0.91 2kpwA1 ALA 80 H -0.04 0.10 0.11 -0.55 8.40 8.03 2kpwA1 ALA 80 HA -0.01 -0.03 0.39 -0.75 4.34 3.93 2kpwA1 ALA 80 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2kpwA1 SER 81 H 0.01 0.03 0.22 -0.55 8.46 8.18 2kpwA1 SER 81 HA 0.03 -0.18 0.49 -0.75 4.49 4.08 2kpwA1 SER 81 HB2 0.03 0.20 0.03 -0.04 3.95 4.17 2kpwA1 SER 81 HB3 0.04 0.05 0.17 -0.04 3.93 4.15 2kpwA1 PRO 82 HA -0.03 0.12 0.33 -0.51 4.44 4.35 2kpwA1 PRO 82 HB2 -0.05 -0.08 -0.07 -0.04 2.28 2.04 2kpwA1 PRO 82 HB3 -0.04 0.27 -0.63 -0.04 2.02 1.58 2kpwA1 PRO 82 HG2 -0.02 -0.13 -0.12 -0.04 2.03 1.72 2kpwA1 PRO 82 HG3 -0.06 0.11 -0.10 -0.04 2.03 1.94 2kpwA1 PRO 82 HD2 0.01 0.01 -0.18 -0.04 3.68 3.48 2kpwA1 PRO 82 HD3 -0.03 0.33 -0.01 -0.04 3.65 3.90 2kpwA1 PRO 83 HA -0.02 0.08 0.25 -0.51 4.44 4.24 2kpwA1 PRO 83 HB2 -0.02 -0.00 0.22 -0.04 2.28 2.45 2kpwA1 PRO 83 HB3 -0.01 0.03 0.17 -0.04 2.02 2.17 2kpwA1 PRO 83 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 2kpwA1 PRO 83 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2kpwA1 PRO 83 HD2 0.00 0.22 -0.41 -0.04 3.68 3.45 2kpwA1 PRO 83 HD3 0.01 0.08 0.28 -0.04 3.65 3.98 2kpwA1 THR 84 H -0.09 0.28 -0.24 -0.55 8.28 7.68 2kpwA1 THR 84 HA -0.03 0.03 0.22 -0.75 4.39 3.86 2kpwA1 THR 84 HB -0.02 0.19 0.36 -0.04 4.32 4.81 2kpwA1 THR 84 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2kpwA1 ASP 85 H -0.03 0.16 0.02 -0.55 8.40 8.00 2kpwA1 ASP 85 HA -0.03 0.11 0.72 -0.75 4.63 4.68 2kpwA1 ASP 85 HB2 0.15 0.02 0.06 -0.04 2.71 2.89 2kpwA1 ASP 85 HB3 0.18 0.24 0.38 -0.04 2.70 3.46 2kpwA1 LEU 86 H 0.14 0.72 0.34 -0.55 8.37 9.02 2kpwA1 LEU 86 HA 0.04 0.15 0.84 -0.75 4.35 4.63 2kpwA1 LEU 86 HB2 0.11 -0.05 -0.06 -0.04 1.64 1.60 2kpwA1 LEU 86 HB3 0.09 0.03 -0.04 -0.04 1.64 1.67 2kpwA1 LEU 86 HG -0.15 -0.05 -0.52 -0.04 1.64 0.88 2kpwA1 LEU 86 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.01 2kpwA1 LEU 86 HD23 -0.02 0.06 0.08 -0.04 0.89 0.96 2kpwA1 ILE 87 H 0.08 0.19 0.24 -0.55 8.25 8.21 2kpwA1 ILE 87 HA 0.24 0.18 1.07 -0.75 4.18 4.91 2kpwA1 ILE 87 HB 0.06 -0.12 0.21 -0.04 1.89 2.01 2kpwA1 ILE 87 HG12 -0.02 0.11 -0.14 -0.04 1.49 1.40 2kpwA1 ILE 87 HG13 0.14 0.01 -0.05 -0.04 1.21 1.27 2kpwA1 ILE 87 HG23 0.10 0.01 -0.19 -0.04 0.93 0.81 2kpwA1 ILE 87 HD13 -0.02 -0.08 -0.25 -0.04 0.88 0.49 2kpwA1 TRP 88 H 0.24 0.59 0.14 -0.55 7.97 8.39 2kpwA1 TRP 88 HA -0.71 0.08 0.51 -0.75 4.62 3.75 2kpwA1 TRP 88 HB2 -0.27 -0.00 -0.05 -0.04 3.23 2.87 2kpwA1 TRP 88 HB3 -0.07 0.05 0.26 -0.04 3.23 3.43 2kpwA1 TRP 88 HD1 -0.18 -0.33 -0.20 -0.04 7.22 6.47 2kpwA1 TRP 88 HE1 0.10 0.10 -0.15 -0.04 10.20 10.21 2kpwA1 TRP 88 HE3 -0.06 -0.03 -0.10 -0.04 7.59 7.36 2kpwA1 TRP 88 HZ2 0.05 0.10 -0.42 -0.04 7.44 7.12 2kpwA1 TRP 88 HZ3 -0.18 -0.03 -0.07 -0.04 7.13 6.80 2kpwA1 TRP 88 HH2 -0.06 0.15 -0.08 -0.04 7.19 7.15 2kpwA1 LYS 89 H 0.16 0.34 0.28 -0.55 8.42 8.64 2kpwA1 LYS 89 HA 0.12 0.08 0.38 -0.75 4.32 4.14 2kpwA1 LYS 89 HB2 0.16 0.03 0.14 -0.04 1.87 2.15 2kpwA1 LYS 89 HB3 0.10 0.01 0.20 -0.04 1.79 2.06 2kpwA1 LYS 89 HG2 0.08 -0.04 -0.02 -0.04 1.46 1.43 2kpwA1 LYS 89 HG3 0.11 0.22 0.07 -0.04 1.46 1.82 2kpwA1 LYS 89 HD2 0.07 -0.00 0.03 -0.04 1.69 1.75 2kpwA1 LYS 89 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.66 2kpwA1 LYS 89 HE2 0.07 0.02 0.00 -0.04 2.99 3.04 2kpwA1 LYS 89 HE3 0.10 0.02 0.04 -0.04 2.99 3.11 2kpwA1 ASN 90 H 0.50 0.06 -0.79 -0.55 8.53 7.75 2kpwA1 ASN 90 HA 0.14 0.22 0.84 -0.75 4.76 5.20 2kpwA1 ASN 90 HB2 0.75 -0.01 -0.03 -0.04 2.88 3.55 2kpwA1 ASN 90 HB3 0.29 0.02 0.13 -0.04 2.79 3.19 2kpwA1 ASN 90 HD21 0.23 0.03 -0.04 -0.04 7.03 7.20 2kpwA1 ASN 90 HD22 0.41 -0.00 -0.00 -0.04 7.74 8.10 2kpwA1 GLN 91 H -0.18 0.28 -0.07 -0.55 8.47 7.95 2kpwA1 GLN 91 HA -0.29 0.09 0.69 -0.75 4.36 4.10 2kpwA1 GLN 91 HB2 -0.91 0.01 -0.48 -0.04 2.15 0.73 2kpwA1 GLN 91 HB3 -2.30 -0.05 -0.06 -0.04 2.02 -0.42 2kpwA1 GLN 91 HG2 -0.35 0.02 0.06 -0.04 2.40 2.08 2kpwA1 GLN 91 HG3 -0.69 -0.03 -0.07 -0.04 2.39 1.56 2kpwA1 GLN 91 HE21 -0.19 -0.23 0.02 -0.04 6.97 6.53 2kpwA1 GLN 91 HE22 -0.07 0.28 -0.09 -0.04 7.69 7.78 2kpwA1 ASN 92 H -0.16 0.12 0.06 -0.55 8.53 8.01 2kpwA1 ASN 92 HA -0.05 0.09 0.33 -0.75 4.76 4.37 2kpwA1 ASN 92 HB2 -0.05 0.06 0.05 -0.04 2.88 2.90 2kpwA1 ASN 92 HB3 -0.03 -0.04 0.16 -0.04 2.79 2.85 2kpwA1 ASN 92 HD21 -0.02 0.03 0.02 -0.04 7.03 7.01 2kpwA1 ASN 92 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 2kpwA1 SER 93 H -0.02 0.01 0.30 -0.55 8.46 8.21 2kpwA1 SER 93 HA -0.15 0.04 0.60 -0.75 4.49 4.23 2kpwA1 SER 93 HB2 -0.09 0.07 0.27 -0.04 3.95 4.16 2kpwA1 SER 93 HB3 -0.09 -0.05 0.18 -0.04 3.93 3.94 2kpwA1 TRP 94 H -0.39 0.22 0.33 -0.55 7.97 7.58 2kpwA1 TRP 94 HA -0.09 0.14 0.60 -0.75 4.62 4.52 2kpwA1 TRP 94 HB2 -0.08 0.01 0.02 -0.04 3.23 3.13 2kpwA1 TRP 94 HB3 -0.14 0.04 0.05 -0.04 3.23 3.14 2kpwA1 TRP 94 HD1 -0.06 0.15 -0.52 -0.04 7.22 6.75 2kpwA1 TRP 94 HE1 -0.08 -0.02 -0.08 -0.04 10.20 9.98 2kpwA1 TRP 94 HE3 -0.14 0.11 0.02 -0.04 7.59 7.54 2kpwA1 TRP 94 HZ2 -0.11 -0.01 -0.15 -0.04 7.44 7.13 2kpwA1 TRP 94 HZ3 0.04 0.01 -0.13 -0.04 7.13 7.01 2kpwA1 TRP 94 HH2 -0.03 -0.16 -0.52 -0.04 7.19 6.44 2kpwA1 GLY 95 H -0.91 0.20 0.16 -0.55 8.43 7.34 2kpwA1 GLY 95 HA2 -0.36 0.33 0.61 -0.51 4.01 4.08 2kpwA1 GLY 95 HA3 -0.14 0.10 0.66 -0.51 4.01 4.13 2kpwA1 THR 96 H -0.24 0.19 -0.21 -0.55 8.28 7.47 2kpwA1 THR 96 HA 0.30 0.21 0.21 -0.75 4.39 4.36 2kpwA1 THR 96 HB 0.33 -0.10 0.03 -0.04 4.32 4.54 2kpwA1 THR 96 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.94 2kpwA1 GLY 97 H -0.00 0.17 -0.84 -0.55 8.43 7.22 2kpwA1 GLY 97 HA2 -0.01 0.05 0.46 -0.51 4.01 4.00 2kpwA1 GLY 97 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 2kpwA1 GLU 98 H 0.06 0.21 -0.13 -0.55 8.60 8.19 2kpwA1 GLU 98 HA 0.02 0.07 0.77 -0.75 4.29 4.39 2kpwA1 GLU 98 HB2 0.06 -0.00 -0.01 -0.04 2.09 2.09 2kpwA1 GLU 98 HB3 0.03 0.19 -0.12 -0.04 1.99 2.05 2kpwA1 GLU 98 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.23 2kpwA1 GLU 98 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 2kpwA1 ASP 99 H -0.06 0.10 0.03 -0.55 8.40 7.92 2kpwA1 ASP 99 HA -0.12 0.03 0.26 -0.75 4.63 4.04 2kpwA1 ASP 99 HB2 -0.28 -0.01 0.12 -0.04 2.71 2.50 2kpwA1 ASP 99 HB3 -0.39 -0.01 -0.06 -0.04 2.70 2.20 2kpwA1 VAL 100 H 0.00 0.09 0.29 -0.55 8.24 8.07 2kpwA1 VAL 100 HA -0.10 0.15 0.62 -0.75 4.13 4.04 2kpwA1 VAL 100 HB -0.03 0.05 0.12 -0.04 2.12 2.22 2kpwA1 VAL 100 HG13 0.14 -0.04 0.04 -0.04 0.97 1.07 2kpwA1 VAL 100 HG23 -0.48 0.05 -0.09 -0.04 0.95 0.38 2kpwA1 LYS 101 H -0.10 0.66 0.11 -0.55 8.42 8.54 2kpwA1 LYS 101 HA -0.04 0.16 1.03 -0.75 4.32 4.72 2kpwA1 LYS 101 HB2 -0.03 0.07 -0.16 -0.04 1.87 1.71 2kpwA1 LYS 101 HB3 -0.03 -0.09 0.03 -0.04 1.79 1.66 2kpwA1 LYS 101 HG2 -0.00 -0.02 -0.36 -0.04 1.46 1.03 2kpwA1 LYS 101 HG3 -0.00 -0.00 -0.28 -0.04 1.46 1.13 2kpwA1 LYS 101 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.50 2kpwA1 LYS 101 HD3 0.01 -0.01 -0.16 -0.04 1.68 1.48 2kpwA1 LYS 101 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.84 2kpwA1 LYS 101 HE3 0.01 0.05 -0.12 -0.04 2.99 2.88 2kpwA1 VAL 102 H -0.02 0.71 0.34 -0.55 8.24 8.72 2kpwA1 VAL 102 HA -0.02 0.19 0.86 -0.75 4.13 4.41 2kpwA1 VAL 102 HB 0.02 -0.00 0.13 -0.04 2.12 2.23 2kpwA1 VAL 102 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 2kpwA1 VAL 102 HG23 -0.04 -0.00 -0.12 -0.04 0.95 0.75 2kpwA1 ILE 103 H 0.02 0.77 0.35 -0.55 8.25 8.85 2kpwA1 ILE 103 HA 0.03 0.12 1.02 -0.75 4.18 4.60 2kpwA1 ILE 103 HB 0.03 -0.09 0.27 -0.04 1.89 2.05 2kpwA1 ILE 103 HG12 0.01 0.15 -0.01 -0.04 1.49 1.59 2kpwA1 ILE 103 HG13 0.01 -0.02 -0.04 -0.04 1.21 1.12 2kpwA1 ILE 103 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2kpwA1 ILE 103 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 2kpwA1 LEU 104 H 0.07 0.64 0.38 -0.55 8.37 8.91 2kpwA1 LEU 104 HA 0.19 0.10 0.81 -0.75 4.35 4.69 2kpwA1 LEU 104 HB2 0.16 -0.02 0.28 -0.04 1.64 2.02 2kpwA1 LEU 104 HB3 0.41 -0.01 0.01 -0.04 1.64 2.02 2kpwA1 LEU 104 HG 0.11 0.03 -0.14 -0.04 1.64 1.60 2kpwA1 LEU 104 HD13 0.11 -0.02 -0.15 -0.04 0.93 0.83 2kpwA1 LEU 104 HD23 0.16 0.00 -0.19 -0.04 0.89 0.82 2kpwA1 LYS 105 H 0.09 0.47 0.33 -0.55 8.42 8.75 2kpwA1 LYS 105 HA -0.20 0.04 1.11 -0.75 4.32 4.52 2kpwA1 LYS 105 HB2 -0.05 0.09 0.20 -0.04 1.87 2.07 2kpwA1 LYS 105 HB3 -0.13 0.15 -0.06 -0.04 1.79 1.71 2kpwA1 LYS 105 HG2 -0.06 -0.05 -0.15 -0.04 1.46 1.16 2kpwA1 LYS 105 HG3 -0.01 -0.10 -0.25 -0.04 1.46 1.06 2kpwA1 LYS 105 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2kpwA1 LYS 105 HD3 -0.05 0.25 0.02 -0.04 1.68 1.86 2kpwA1 LYS 105 HE2 -0.00 -0.06 -0.07 -0.04 2.99 2.82 2kpwA1 LYS 105 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2kpwA1 ASN 106 H -0.54 0.67 0.22 -0.55 8.53 8.34 2kpwA1 ASN 106 HA -2.58 0.06 0.47 -0.75 4.76 1.95 2kpwA1 ASN 106 HB2 -0.45 -0.07 0.00 -0.04 2.88 2.33 2kpwA1 ASN 106 HB3 -0.66 0.01 0.18 -0.04 2.79 2.28 2kpwA1 ASN 106 HD21 -0.58 0.04 0.11 -0.04 7.03 6.55 2kpwA1 ASN 106 HD22 -0.27 0.02 -0.01 -0.04 7.74 7.44 2kpwA1 SER 107 H -0.66 0.30 0.21 -0.55 8.46 7.77 2kpwA1 SER 107 HA -0.06 0.32 0.24 -0.75 4.49 4.23 2kpwA1 SER 107 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.94 2kpwA1 SER 107 HB3 0.01 0.07 0.03 -0.04 3.93 4.00 2kpwA1 GLN 108 H -0.21 -0.01 -0.38 -0.55 8.47 7.33 2kpwA1 GLN 108 HA -0.07 0.26 0.75 -0.75 4.36 4.55 2kpwA1 GLN 108 HB2 -0.10 -0.06 0.06 -0.04 2.15 2.00 2kpwA1 GLN 108 HB3 -0.06 0.03 0.19 -0.04 2.02 2.13 2kpwA1 GLN 108 HG2 -0.04 0.09 -0.03 -0.04 2.40 2.37 2kpwA1 GLN 108 HG3 -0.07 -0.07 -0.09 -0.04 2.39 2.12 2kpwA1 GLN 108 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 2kpwA1 GLN 108 HE22 -0.05 -0.01 0.01 -0.04 7.69 7.60 2kpwA1 GLY 109 H -0.16 0.53 -0.43 -0.55 8.43 7.83 2kpwA1 GLY 109 HA2 -0.09 0.05 0.28 -0.51 4.01 3.74 2kpwA1 GLY 109 HA3 -0.07 0.11 0.38 -0.51 4.01 3.91 2kpwA1 GLU 110 H -0.13 0.13 -0.71 -0.55 8.60 7.34 2kpwA1 GLU 110 HA -0.08 0.08 0.45 -0.75 4.29 3.99 2kpwA1 GLU 110 HB2 -0.10 0.06 0.00 -0.04 2.09 2.01 2kpwA1 GLU 110 HB3 -0.08 0.07 0.06 -0.04 1.99 1.99 2kpwA1 GLU 110 HG2 -0.15 -0.05 -0.12 -0.04 2.34 1.98 2kpwA1 GLU 110 HG3 -0.23 -0.10 -0.10 -0.04 2.34 1.87 2kpwA1 GLU 111 H -0.08 0.15 0.19 -0.55 8.60 8.31 2kpwA1 GLU 111 HA -0.12 0.13 0.89 -0.75 4.29 4.44 2kpwA1 GLU 111 HB2 -0.05 0.06 0.00 -0.04 2.09 2.06 2kpwA1 GLU 111 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.98 2kpwA1 GLU 111 HG2 -0.01 -0.02 -0.32 -0.04 2.34 1.95 2kpwA1 GLU 111 HG3 -0.02 0.09 -0.07 -0.04 2.34 2.30 2kpwA1 VAL 112 H -0.07 0.57 0.41 -0.55 8.24 8.60 2kpwA1 VAL 112 HA -0.01 0.13 0.85 -0.75 4.13 4.35 2kpwA1 VAL 112 HB 0.14 0.01 0.20 -0.04 2.12 2.43 2kpwA1 VAL 112 HG13 0.13 0.00 -0.04 -0.04 0.97 1.03 2kpwA1 VAL 112 HG23 -0.06 -0.02 -0.03 -0.04 0.95 0.80 2kpwA1 ALA 113 H 0.06 0.32 0.35 -0.55 8.40 8.58 2kpwA1 ALA 113 HA 0.03 0.16 0.64 -0.75 4.34 4.41 2kpwA1 ALA 113 HB3 0.05 0.02 -0.01 -0.04 1.41 1.44 2kpwA1 GLN 114 H 0.03 0.26 0.20 -0.55 8.47 8.42 2kpwA1 GLN 114 HA 0.04 0.21 0.91 -0.75 4.36 4.76 2kpwA1 GLN 114 HB2 0.02 0.05 -0.04 -0.04 2.15 2.14 2kpwA1 GLN 114 HB3 0.02 0.00 -0.05 -0.04 2.02 1.95 2kpwA1 GLN 114 HG2 0.02 -0.07 -0.05 -0.04 2.40 2.25 2kpwA1 GLN 114 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 2kpwA1 GLN 114 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.79 2kpwA1 GLN 114 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 2kpwA1 ARG 115 H 0.02 0.61 0.34 -0.55 8.46 8.88 2kpwA1 ARG 115 HA 0.02 0.15 0.89 -0.75 4.34 4.64 2kpwA1 ARG 115 HB2 0.02 -0.01 -0.14 -0.04 1.90 1.73 2kpwA1 ARG 115 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2kpwA1 ARG 115 HG2 0.01 0.19 -0.01 -0.04 1.67 1.82 2kpwA1 ARG 115 HG3 0.02 -0.02 0.14 -0.04 1.67 1.77 2kpwA1 ARG 115 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 2kpwA1 ARG 115 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2kpwA1 SER 116 H 0.01 0.18 0.20 -0.55 8.46 8.30 2kpwA1 SER 116 HA -0.03 0.21 1.07 -0.75 4.49 4.98 2kpwA1 SER 116 HB2 -0.06 0.07 0.02 -0.04 3.95 3.93 2kpwA1 SER 116 HB3 -0.01 -0.10 -0.08 -0.04 3.93 3.70 2kpwA1 THR 117 H -0.08 0.34 0.14 -0.55 8.28 8.13 2kpwA1 THR 117 HA -0.04 0.10 0.66 -0.75 4.39 4.35 2kpwA1 THR 117 HB -0.08 -0.03 0.19 -0.04 4.32 4.36 2kpwA1 THR 117 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 2kpwA1 VAL 118 H -0.07 0.17 0.17 -0.55 8.24 7.95 2kpwA1 VAL 118 HA -0.03 0.17 0.91 -0.75 4.13 4.42 2kpwA1 VAL 118 HB 0.00 -0.01 0.06 -0.04 2.12 2.14 2kpwA1 VAL 118 HG13 0.08 0.02 -0.12 -0.04 0.97 0.91 2kpwA1 VAL 118 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2kpwA1 PHE 119 H 0.26 0.15 0.09 -0.55 8.34 8.29 2kpwA1 PHE 119 HA 0.01 0.09 0.40 -0.75 4.62 4.36 2kpwA1 PHE 119 HB2 0.01 -0.02 0.23 -0.04 3.15 3.32 2kpwA1 PHE 119 HB3 0.01 0.02 0.09 -0.04 3.06 3.13 2kpwA1 PHE 119 HD2 0.01 -0.00 0.08 -0.04 7.28 7.32 2kpwA1 PHE 119 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 2kpwA1 PHE 119 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 2kpwA1 LYS 120 H 0.02 0.39 0.43 -0.55 8.42 8.71 2kpwA1 LYS 120 HA 0.06 0.06 0.76 -0.75 4.32 4.45 2kpwA1 LYS 120 HB2 0.04 -0.03 -0.21 -0.04 1.87 1.63 2kpwA1 LYS 120 HB3 0.01 0.05 0.04 -0.04 1.79 1.86 2kpwA1 LYS 120 HG2 0.02 0.11 0.07 -0.04 1.46 1.61 2kpwA1 LYS 120 HG3 0.03 -0.05 0.11 -0.04 1.46 1.51 2kpwA1 LYS 120 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 2kpwA1 LYS 120 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 2kpwA1 LYS 120 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2kpwA1 LYS 120 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 2kpwA1 THR 121 H 0.03 0.07 0.14 -0.55 8.28 7.96 2kpwA1 THR 121 HA 0.02 0.13 0.52 -0.75 4.39 4.30 2kpwA1 THR 121 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2kpwA1 THR 121 HG23 0.02 0.02 0.05 -0.04 1.22 1.26 2kpwA1 THR 122 H 0.00 0.15 0.08 -0.55 8.28 7.96 2kpwA1 THR 122 HA -0.01 0.24 0.68 -0.75 4.39 4.56 2kpwA1 THR 122 HB -0.02 0.13 -0.09 -0.04 4.32 4.30 2kpwA1 THR 122 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20