============================================================================= 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. PHE 4 1.000 -7.168 -1.053 -11.714 -99.200 -91.000 HIS 9 0.900 -24.451 1.196 -6.833 -99.200 -91.000 TRP 11 1.040 -33.610 -2.883 -10.234 -99.200 -91.000 TRP6 11 1.020 -33.776 -5.238 -9.999 -99.200 -91.000 HIS 14 0.900 -35.699 -5.275 -1.001 -99.200 -91.000 TRP 23 1.040 -20.469 5.641 -14.861 -99.200 -91.000 TRP6 23 1.020 -20.010 3.521 -15.815 -99.200 -91.000 HIS 24 0.900 -15.304 2.962 -6.287 -99.200 -91.000 TYR 27 0.840 -6.930 -5.683 -10.830 -99.200 -91.000 PHE 37 1.000 -17.443 -6.795 -8.424 -99.200 -91.000 TYR 38 0.840 -10.157 -9.010 -4.765 -99.200 -91.000 TYR 50 0.840 -11.806 0.558 -3.313 -99.200 -91.000 HIS 51 0.900 -16.759 -1.996 -3.298 -99.200 -91.000 TYR 69 0.840 -25.753 4.347 -20.127 -99.200 -91.000 HIS 74 0.900 -15.375 0.439 -27.182 -99.200 -91.000 PHE 76 1.000 -19.079 -5.381 -19.540 -99.200 -91.000 TYR 86 0.840 -23.662 -5.035 -9.635 -99.200 -91.000 PHE 88 1.000 -18.951 -4.996 -14.094 -99.200 -91.000 TRP 99 1.040 -13.217 -6.631 -19.033 -99.200 -91.000 TRP6 99 1.020 -12.731 -7.854 -17.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mphA46 MET 1 HA -0.13 -0.01 0.23 -0.75 4.52 3.86 1mphA46 MET 1 HB2 -0.10 -0.07 0.09 -0.04 2.15 2.03 1mphA46 MET 1 HB3 -0.05 0.03 -0.03 -0.04 2.03 1.95 1mphA46 MET 1 HG2 -0.10 -0.01 0.05 -0.04 2.63 2.53 1mphA46 MET 1 HG3 -0.06 -0.02 0.03 -0.04 2.56 2.48 1mphA46 MET 1 HE3 -0.04 0.03 0.03 -0.04 2.10 2.07 1mphA46 GLU 2 H -0.17 0.23 0.17 -0.55 8.60 8.28 1mphA46 GLU 2 HA 0.07 0.36 1.03 -0.75 4.29 4.99 1mphA46 GLU 2 HB2 0.08 0.02 0.09 -0.04 2.09 2.24 1mphA46 GLU 2 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1mphA46 GLU 2 HG2 -0.03 -0.01 -0.18 -0.04 2.34 2.07 1mphA46 GLU 2 HG3 0.24 -0.04 -0.07 -0.04 2.34 2.43 1mphA46 GLY 3 H -0.32 0.52 0.26 -0.55 8.43 8.35 1mphA46 GLY 3 HA2 -0.33 -0.07 0.33 -0.51 4.01 3.43 1mphA46 GLY 3 HA3 0.07 0.14 0.57 -0.51 4.01 4.28 1mphA46 PHE 4 H 0.17 0.08 0.17 -0.55 8.34 8.21 1mphA46 PHE 4 HA 0.03 0.14 0.70 -0.75 4.62 4.74 1mphA46 PHE 4 HB2 0.13 -0.06 0.14 -0.04 3.15 3.32 1mphA46 PHE 4 HB3 0.12 0.05 -0.04 -0.04 3.06 3.16 1mphA46 PHE 4 HD2 0.21 0.05 -0.13 -0.04 7.28 7.36 1mphA46 PHE 4 HE2 0.20 0.14 -0.01 -0.04 7.38 7.68 1mphA46 PHE 4 HZ 0.10 -0.04 0.11 -0.04 7.32 7.45 1mphA46 LEU 5 H 0.31 0.75 0.44 -0.55 8.37 9.32 1mphA46 LEU 5 HA 0.12 0.16 0.73 -0.75 4.35 4.60 1mphA46 LEU 5 HB2 -0.12 -0.01 -0.09 -0.04 1.64 1.38 1mphA46 LEU 5 HB3 0.14 -0.02 -0.19 -0.04 1.64 1.53 1mphA46 LEU 5 HG -0.62 0.13 -0.20 -0.04 1.64 0.90 1mphA46 LEU 5 HD13 -1.78 -0.01 -0.17 -0.04 0.93 -1.06 1mphA46 LEU 5 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.57 1mphA46 ASN 6 H 0.17 0.49 0.27 -0.55 8.53 8.91 1mphA46 ASN 6 HA 0.22 0.14 0.72 -0.75 4.76 5.08 1mphA46 ASN 6 HB2 0.25 -0.08 0.18 -0.04 2.88 3.19 1mphA46 ASN 6 HB3 0.41 0.02 -0.09 -0.04 2.79 3.08 1mphA46 ASN 6 HD21 0.08 0.02 -0.17 -0.04 7.03 6.92 1mphA46 ASN 6 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.58 1mphA46 ARG 7 H 0.12 0.75 0.33 -0.55 8.46 9.11 1mphA46 ARG 7 HA -0.46 0.24 0.88 -0.75 4.34 4.24 1mphA46 ARG 7 HB2 -0.13 0.03 -0.04 -0.04 1.90 1.72 1mphA46 ARG 7 HB3 -0.25 0.01 0.11 -0.04 1.80 1.63 1mphA46 ARG 7 HG2 -0.54 -0.10 -0.22 -0.04 1.67 0.77 1mphA46 ARG 7 HG3 -1.11 0.03 -0.13 -0.04 1.67 0.41 1mphA46 ARG 7 HD2 -1.22 -0.01 -0.14 -0.04 3.22 1.81 1mphA46 ARG 7 HD3 -0.96 0.03 -0.12 -0.04 3.22 2.13 1mphA46 LYS 8 H -0.62 0.47 0.13 -0.55 8.42 7.84 1mphA46 LYS 8 HA -0.47 0.08 0.92 -0.75 4.32 4.10 1mphA46 LYS 8 HB2 -2.39 -0.01 -0.07 -0.04 1.87 -0.63 1mphA46 LYS 8 HB3 -1.56 0.04 0.17 -0.04 1.79 0.40 1mphA46 LYS 8 HG2 -0.51 0.10 -0.12 -0.04 1.46 0.88 1mphA46 LYS 8 HG3 -1.29 -0.00 -0.03 -0.04 1.46 0.10 1mphA46 LYS 8 HD2 -0.41 0.02 -0.07 -0.04 1.69 1.19 1mphA46 LYS 8 HD3 -0.55 -0.10 -0.04 -0.04 1.68 0.95 1mphA46 LYS 8 HE2 -0.15 -0.04 -0.10 -0.04 2.99 2.66 1mphA46 LYS 8 HE3 -0.24 0.11 -0.55 -0.04 2.99 2.26 1mphA46 HIS 9 H -0.08 0.19 0.04 -0.55 8.41 8.01 1mphA46 HIS 9 HA -0.15 0.09 0.64 -0.75 4.63 4.45 1mphA46 HIS 9 HB2 -0.12 0.00 -0.07 -0.04 3.26 3.04 1mphA46 HIS 9 HB3 0.12 0.03 0.02 -0.04 3.20 3.33 1mphA46 HIS 9 HD2 -0.21 0.01 -0.01 -0.04 6.97 6.72 1mphA46 HIS 9 HE1 -0.13 0.04 -0.00 -0.04 7.75 7.62 1mphA46 GLU 10 H -0.18 0.44 0.42 -0.55 8.60 8.73 1mphA46 GLU 10 HA -0.15 0.24 0.79 -0.75 4.29 4.42 1mphA46 GLU 10 HB2 -0.17 0.01 0.06 -0.04 2.09 1.95 1mphA46 GLU 10 HB3 -0.09 0.00 0.10 -0.04 1.99 1.97 1mphA46 GLU 10 HG2 -0.03 -0.02 -0.11 -0.04 2.34 2.14 1mphA46 GLU 10 HG3 -0.08 0.03 0.04 -0.04 2.34 2.28 1mphA46 TRP 11 H -0.06 0.34 0.24 -0.55 7.97 7.94 1mphA46 TRP 11 HA -0.16 0.09 0.83 -0.75 4.62 4.63 1mphA46 TRP 11 HB2 -0.13 0.05 -0.19 -0.04 3.23 2.91 1mphA46 TRP 11 HB3 -0.15 -0.00 0.15 -0.04 3.23 3.19 1mphA46 TRP 11 HD1 -0.08 0.01 -0.28 -0.04 7.22 6.83 1mphA46 TRP 11 HE1 -0.04 -0.00 -0.24 -0.04 10.20 9.87 1mphA46 TRP 11 HE3 -0.11 -0.01 -0.09 -0.04 7.59 7.34 1mphA46 TRP 11 HZ2 -0.03 0.12 0.04 -0.04 7.44 7.54 1mphA46 TRP 11 HZ3 -0.04 0.02 -0.13 -0.04 7.13 6.94 1mphA46 TRP 11 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 1mphA46 GLU 12 H -0.50 0.23 0.05 -0.55 8.60 7.83 1mphA46 GLU 12 HA -0.54 0.12 0.36 -0.75 4.29 3.47 1mphA46 GLU 12 HB2 -0.14 0.03 0.18 -0.04 2.09 2.12 1mphA46 GLU 12 HB3 -0.31 0.10 0.04 -0.04 1.99 1.78 1mphA46 GLU 12 HG2 -0.17 -0.07 -0.34 -0.04 2.34 1.73 1mphA46 GLU 12 HG3 -0.18 0.03 -0.16 -0.04 2.34 1.99 1mphA46 ALA 13 H -0.84 0.20 -0.05 -0.55 8.40 7.17 1mphA46 ALA 13 HA -0.26 0.19 0.62 -0.75 4.34 4.14 1mphA46 ALA 13 HB3 -0.25 0.05 -0.03 -0.04 1.41 1.14 1mphA46 HIS 14 H -0.22 0.20 -0.04 -0.55 8.41 7.79 1mphA46 HIS 14 HA -0.20 0.09 0.38 -0.75 4.63 4.13 1mphA46 HIS 14 HB2 -0.12 0.11 0.05 -0.04 3.26 3.27 1mphA46 HIS 14 HB3 -0.06 0.06 0.06 -0.04 3.20 3.21 1mphA46 HIS 14 HD2 -0.15 -0.04 -0.01 -0.04 6.97 6.73 1mphA46 HIS 14 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1mphA46 ASN 15 H 0.01 0.36 0.41 -0.55 8.53 8.76 1mphA46 ASN 15 HA 0.42 0.16 0.65 -0.75 4.76 5.24 1mphA46 ASN 15 HB2 0.15 0.01 0.16 -0.04 2.88 3.16 1mphA46 ASN 15 HB3 0.14 0.03 -0.12 -0.04 2.79 2.80 1mphA46 ASN 15 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 1mphA46 ASN 15 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.72 1mphA46 LYS 16 H -0.14 0.33 0.04 -0.55 8.42 8.10 1mphA46 LYS 16 HA 0.03 0.19 0.89 -0.75 4.32 4.67 1mphA46 LYS 16 HB2 -0.13 0.00 0.04 -0.04 1.87 1.75 1mphA46 LYS 16 HB3 -0.06 0.04 0.04 -0.04 1.79 1.77 1mphA46 LYS 16 HG2 -0.02 0.05 -0.05 -0.04 1.46 1.40 1mphA46 LYS 16 HG3 -0.03 -0.14 -0.13 -0.04 1.46 1.12 1mphA46 LYS 16 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 1mphA46 LYS 16 HD3 -0.11 0.01 0.02 -0.04 1.68 1.56 1mphA46 LYS 16 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1mphA46 LYS 16 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1mphA46 LYS 17 H 0.00 0.16 0.13 -0.55 8.42 8.16 1mphA46 LYS 17 HA 0.03 0.14 0.76 -0.75 4.32 4.49 1mphA46 LYS 17 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 1mphA46 LYS 17 HB3 -0.03 0.16 0.07 -0.04 1.79 1.95 1mphA46 LYS 17 HG2 0.12 -0.09 -0.03 -0.04 1.46 1.42 1mphA46 LYS 17 HG3 0.03 -0.02 0.03 -0.04 1.46 1.46 1mphA46 LYS 17 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 1mphA46 LYS 17 HD3 0.20 0.01 -0.05 -0.04 1.68 1.80 1mphA46 LYS 17 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1mphA46 LYS 17 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 1mphA46 ALA 18 H -0.21 0.17 -0.08 -0.55 8.40 7.73 1mphA46 ALA 18 HA -0.30 0.02 0.39 -0.75 4.34 3.69 1mphA46 ALA 18 HB3 -0.66 -0.03 -0.17 -0.04 1.41 0.51 1mphA46 SER 19 H -0.25 0.11 0.06 -0.55 8.46 7.83 1mphA46 SER 19 HA -0.15 0.14 0.49 -0.75 4.49 4.21 1mphA46 SER 19 HB2 -0.08 0.00 0.06 -0.04 3.95 3.89 1mphA46 SER 19 HB3 -0.06 -0.02 0.11 -0.04 3.93 3.93 1mphA46 SER 20 H 0.01 0.08 -0.02 -0.55 8.46 7.98 1mphA46 SER 20 HA -0.01 0.18 0.62 -0.75 4.49 4.52 1mphA46 SER 20 HB2 0.09 -0.04 0.09 -0.04 3.95 4.05 1mphA46 SER 20 HB3 -0.02 0.06 0.04 -0.04 3.93 3.98 1mphA46 ARG 21 H 0.23 0.04 -0.09 -0.55 8.46 8.08 1mphA46 ARG 21 HA -0.02 0.23 0.74 -0.75 4.34 4.53 1mphA46 ARG 21 HB2 -0.35 -0.07 0.10 -0.04 1.90 1.54 1mphA46 ARG 21 HB3 -0.15 0.07 -0.04 -0.04 1.80 1.64 1mphA46 ARG 21 HG2 -0.10 0.21 -0.34 -0.04 1.67 1.39 1mphA46 ARG 21 HG3 -0.25 -0.07 -0.16 -0.04 1.67 1.15 1mphA46 ARG 21 HD2 -0.21 -0.01 -0.05 -0.04 3.22 2.91 1mphA46 ARG 21 HD3 -0.44 -0.02 -0.05 -0.04 3.22 2.68 1mphA46 SER 22 H 0.02 0.23 -0.17 -0.55 8.46 8.00 1mphA46 SER 22 HA -0.12 -0.03 0.46 -0.75 4.49 4.05 1mphA46 SER 22 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1mphA46 SER 22 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 1mphA46 TRP 23 H -0.34 0.06 0.25 -0.55 7.97 7.40 1mphA46 TRP 23 HA -0.02 0.02 0.18 -0.75 4.62 4.04 1mphA46 TRP 23 HB2 0.00 0.21 -0.04 -0.04 3.23 3.36 1mphA46 TRP 23 HB3 -0.00 -0.04 0.02 -0.04 3.23 3.17 1mphA46 TRP 23 HD1 0.01 0.03 -0.18 -0.04 7.22 7.04 1mphA46 TRP 23 HE1 0.05 0.01 -0.10 -0.04 10.20 10.12 1mphA46 TRP 23 HE3 -0.03 -0.04 -0.31 -0.04 7.59 7.17 1mphA46 TRP 23 HZ2 0.19 -0.02 -0.14 -0.04 7.44 7.44 1mphA46 TRP 23 HZ3 -0.07 0.18 -0.15 -0.04 7.13 7.05 1mphA46 TRP 23 HH2 -0.01 -0.07 -0.34 -0.04 7.19 6.72 1mphA46 HIS 24 H 0.11 0.71 0.25 -0.55 8.41 8.93 1mphA46 HIS 24 HA 0.05 0.14 0.81 -0.75 4.63 4.87 1mphA46 HIS 24 HB2 -0.16 0.03 -0.07 -0.04 3.26 3.03 1mphA46 HIS 24 HB3 -0.18 -0.02 0.13 -0.04 3.20 3.09 1mphA46 HIS 24 HD2 -0.09 -0.05 -0.27 -0.04 6.97 6.51 1mphA46 HIS 24 HE1 -0.12 -0.02 -0.02 -0.04 7.75 7.55 1mphA46 ASN 25 H -0.18 0.17 0.12 -0.55 8.53 8.10 1mphA46 ASN 25 HA 0.12 0.07 0.59 -0.75 4.76 4.78 1mphA46 ASN 25 HB2 -0.02 0.00 0.09 -0.04 2.88 2.91 1mphA46 ASN 25 HB3 -0.05 0.00 0.17 -0.04 2.79 2.87 1mphA46 ASN 25 HD21 -0.21 0.00 -0.02 -0.04 7.03 6.77 1mphA46 ASN 25 HD22 -0.53 -0.05 -0.06 -0.04 7.74 7.06 1mphA46 VAL 26 H 0.25 0.73 0.52 -0.55 8.24 9.19 1mphA46 VAL 26 HA 0.45 0.20 0.89 -0.75 4.13 4.92 1mphA46 VAL 26 HB 0.32 0.00 -0.19 -0.04 2.12 2.21 1mphA46 VAL 26 HG13 0.23 0.02 -0.13 -0.04 0.97 1.04 1mphA46 VAL 26 HG23 0.50 0.00 -0.05 -0.04 0.95 1.36 1mphA46 TYR 27 H 0.43 0.79 0.20 -0.55 8.29 9.15 1mphA46 TYR 27 HA -0.08 0.10 0.73 -0.75 4.56 4.56 1mphA46 TYR 27 HB2 -0.24 0.05 -0.43 -0.04 3.06 2.39 1mphA46 TYR 27 HB3 0.07 -0.10 -0.18 -0.04 2.98 2.73 1mphA46 TYR 27 HD2 -1.32 0.05 -0.27 -0.04 7.15 5.57 1mphA46 TYR 27 HE2 -0.24 0.04 -0.10 -0.04 6.85 6.51 1mphA46 CYS 28 H -0.08 0.46 0.29 -0.55 8.50 8.62 1mphA46 CYS 28 HA 0.10 0.23 0.82 -0.75 4.58 4.98 1mphA46 CYS 28 HB2 -0.26 0.03 0.01 -0.04 2.97 2.71 1mphA46 CYS 28 HB3 -0.12 0.00 -0.11 -0.04 2.97 2.71 1mphA46 VAL 29 H 0.03 0.44 0.27 -0.55 8.24 8.44 1mphA46 VAL 29 HA 0.13 0.24 1.02 -0.75 4.13 4.76 1mphA46 VAL 29 HB 0.25 -0.03 0.15 -0.04 2.12 2.44 1mphA46 VAL 29 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 1mphA46 VAL 29 HG23 0.30 0.01 -0.23 -0.04 0.95 0.99 1mphA46 ILE 30 H 0.10 0.72 0.28 -0.55 8.25 8.80 1mphA46 ILE 30 HA 0.01 0.10 0.90 -0.75 4.18 4.43 1mphA46 ILE 30 HB 0.04 0.00 0.12 -0.04 1.89 2.01 1mphA46 ILE 30 HG12 0.12 -0.07 -0.11 -0.04 1.49 1.38 1mphA46 ILE 30 HG13 0.28 0.15 0.02 -0.04 1.21 1.62 1mphA46 ILE 30 HG23 0.03 -0.02 0.04 -0.04 0.93 0.94 1mphA46 ILE 30 HD13 0.23 0.00 -0.10 -0.04 0.88 0.97 1mphA46 ASN 31 H 0.00 0.91 0.21 -0.55 8.53 9.11 1mphA46 ASN 31 HA 0.01 0.13 0.73 -0.75 4.76 4.88 1mphA46 ASN 31 HB2 0.02 0.03 -0.25 -0.04 2.88 2.64 1mphA46 ASN 31 HB3 0.01 -0.06 0.04 -0.04 2.79 2.73 1mphA46 ASN 31 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 1mphA46 ASN 31 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1mphA46 ASN 32 H 0.01 0.22 -0.01 -0.55 8.53 8.20 1mphA46 ASN 32 HA 0.01 -0.02 0.39 -0.75 4.76 4.38 1mphA46 ASN 32 HB2 0.00 0.02 -0.10 -0.04 2.88 2.77 1mphA46 ASN 32 HB3 0.01 0.15 0.26 -0.04 2.79 3.16 1mphA46 ASN 32 HD21 0.00 -0.10 0.10 -0.04 7.03 7.00 1mphA46 ASN 32 HD22 0.01 0.06 0.05 -0.04 7.74 7.81 1mphA46 GLN 33 H 0.01 0.16 0.20 -0.55 8.47 8.29 1mphA46 GLN 33 HA 0.02 0.35 0.50 -0.75 4.36 4.47 1mphA46 GLN 33 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 1mphA46 GLN 33 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 1mphA46 GLN 33 HG2 0.02 0.11 -0.00 -0.04 2.40 2.49 1mphA46 GLN 33 HG3 0.01 -0.02 0.08 -0.04 2.39 2.42 1mphA46 GLN 33 HE21 0.01 -0.00 0.05 -0.04 6.97 7.00 1mphA46 GLN 33 HE22 0.01 0.00 0.04 -0.04 7.69 7.70 1mphA46 GLU 34 H 0.00 0.42 -0.96 -0.55 8.60 7.52 1mphA46 GLU 34 HA -0.01 -0.04 0.74 -0.75 4.29 4.23 1mphA46 GLU 34 HB2 0.00 -0.01 -0.31 -0.04 2.09 1.73 1mphA46 GLU 34 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.86 1mphA46 GLU 34 HG2 -0.01 -0.00 -0.06 -0.04 2.34 2.23 1mphA46 GLU 34 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.33 1mphA46 MET 35 H -0.08 0.57 0.34 -0.55 8.47 8.75 1mphA46 MET 35 HA -0.08 0.24 0.77 -0.75 4.52 4.70 1mphA46 MET 35 HB2 -0.25 -0.01 -0.07 -0.04 2.15 1.79 1mphA46 MET 35 HB3 -0.08 0.04 -0.15 -0.04 2.03 1.80 1mphA46 MET 35 HG2 -0.10 -0.01 -0.24 -0.04 2.63 2.25 1mphA46 MET 35 HG3 -0.44 -0.03 -0.17 -0.04 2.56 1.88 1mphA46 MET 35 HE3 0.23 -0.01 -0.22 -0.04 2.10 2.06 1mphA46 GLY 36 H -0.14 0.61 0.33 -0.55 8.43 8.68 1mphA46 GLY 36 HA2 -0.41 0.28 0.90 -0.51 4.01 4.27 1mphA46 GLY 36 HA3 -0.25 0.01 0.24 -0.51 4.01 3.51 1mphA46 PHE 37 H -0.42 0.42 0.16 -0.55 8.34 7.95 1mphA46 PHE 37 HA -0.02 0.19 0.80 -0.75 4.62 4.83 1mphA46 PHE 37 HB2 -0.21 0.09 0.27 -0.04 3.15 3.26 1mphA46 PHE 37 HB3 0.05 -0.03 0.01 -0.04 3.06 3.06 1mphA46 PHE 37 HD2 -0.04 0.05 -0.19 -0.04 7.28 7.06 1mphA46 PHE 37 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.12 1mphA46 PHE 37 HZ 0.04 -0.01 -0.18 -0.04 7.32 7.13 1mphA46 TYR 38 H 0.30 0.85 0.31 -0.55 8.29 9.20 1mphA46 TYR 38 HA 0.15 0.18 0.87 -0.75 4.56 5.01 1mphA46 TYR 38 HB2 0.11 0.04 -0.02 -0.04 3.06 3.15 1mphA46 TYR 38 HB3 0.01 -0.19 -0.01 -0.04 2.98 2.76 1mphA46 TYR 38 HD2 0.08 0.18 -0.18 -0.04 7.15 7.19 1mphA46 TYR 38 HE2 0.01 0.01 -0.14 -0.04 6.85 6.68 1mphA46 LYS 39 H 0.15 0.22 0.17 -0.55 8.42 8.40 1mphA46 LYS 39 HA -0.10 0.18 0.62 -0.75 4.32 4.26 1mphA46 LYS 39 HB2 -0.55 0.08 0.10 -0.04 1.87 1.46 1mphA46 LYS 39 HB3 -0.16 -0.09 0.10 -0.04 1.79 1.60 1mphA46 LYS 39 HG2 -0.19 -0.06 -0.08 -0.04 1.46 1.10 1mphA46 LYS 39 HG3 -0.83 0.06 0.10 -0.04 1.46 0.75 1mphA46 LYS 39 HD2 -0.63 0.06 0.02 -0.04 1.69 1.11 1mphA46 LYS 39 HD3 -0.21 -0.01 -0.01 -0.04 1.68 1.40 1mphA46 LYS 39 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.81 1mphA46 LYS 39 HE3 -0.11 0.01 0.01 -0.04 2.99 2.85 1mphA46 ASP 40 H -0.06 0.10 0.09 -0.55 8.40 7.99 1mphA46 ASP 40 HA -0.36 0.20 0.38 -0.75 4.63 4.09 1mphA46 ASP 40 HB2 -0.03 -0.13 0.18 -0.04 2.71 2.69 1mphA46 ASP 40 HB3 0.22 0.28 -0.00 -0.04 2.70 3.16 1mphA46 ALA 41 H -0.66 0.24 0.12 -0.55 8.40 7.55 1mphA46 ALA 41 HA -1.03 0.15 0.37 -0.75 4.34 3.08 1mphA46 ALA 41 HB3 -0.22 0.04 0.08 -0.04 1.41 1.27 1mphA46 LYS 42 H -0.21 0.10 -0.12 -0.55 8.42 7.63 1mphA46 LYS 42 HA -0.13 0.14 0.41 -0.75 4.32 3.99 1mphA46 LYS 42 HB2 -0.09 -0.05 0.05 -0.04 1.87 1.74 1mphA46 LYS 42 HB3 -0.08 0.09 -0.02 -0.04 1.79 1.74 1mphA46 LYS 42 HG2 -0.06 0.07 0.02 -0.04 1.46 1.45 1mphA46 LYS 42 HG3 -0.08 -0.07 0.03 -0.04 1.46 1.30 1mphA46 LYS 42 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 1mphA46 LYS 42 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.59 1mphA46 LYS 42 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1mphA46 LYS 42 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1mphA46 SER 43 H -0.18 -0.00 -0.33 -0.55 8.46 7.40 1mphA46 SER 43 HA -0.09 0.12 0.41 -0.75 4.49 4.17 1mphA46 SER 43 HB2 -0.04 -0.14 0.19 -0.04 3.95 3.92 1mphA46 SER 43 HB3 0.05 0.30 0.17 -0.04 3.93 4.41 1mphA46 ALA 44 H -0.37 0.33 -0.27 -0.55 8.40 7.55 1mphA46 ALA 44 HA -1.93 0.07 0.39 -0.75 4.34 2.11 1mphA46 ALA 44 HB3 -0.22 0.02 0.02 -0.04 1.41 1.19 1mphA46 ALA 45 H -0.26 0.43 -0.09 -0.55 8.40 7.93 1mphA46 ALA 45 HA -0.14 0.08 0.44 -0.75 4.34 3.97 1mphA46 ALA 45 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.32 1mphA46 SER 46 H -0.15 0.51 -0.05 -0.55 8.46 8.23 1mphA46 SER 46 HA -0.06 0.05 0.43 -0.75 4.49 4.15 1mphA46 SER 46 HB2 -0.07 -0.02 0.04 -0.04 3.95 3.85 1mphA46 SER 46 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 1mphA46 GLY 47 H -0.20 0.17 -0.52 -0.55 8.43 7.34 1mphA46 GLY 47 HA2 -0.04 0.03 0.22 -0.51 4.01 3.71 1mphA46 GLY 47 HA3 -0.00 0.07 0.50 -0.51 4.01 4.07 1mphA46 ILE 48 H 0.00 0.60 0.16 -0.55 8.25 8.47 1mphA46 ILE 48 HA 0.07 0.24 0.81 -0.75 4.18 4.55 1mphA46 ILE 48 HB 0.03 -0.21 0.16 -0.04 1.89 1.83 1mphA46 ILE 48 HG12 0.01 0.10 -0.15 -0.04 1.49 1.41 1mphA46 ILE 48 HG13 -0.02 -0.04 -0.35 -0.04 1.21 0.76 1mphA46 ILE 48 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 1mphA46 ILE 48 HD13 -0.02 -0.03 -0.09 -0.04 0.88 0.69 1mphA46 PRO 49 HA 0.08 0.03 0.43 -0.51 4.44 4.46 1mphA46 PRO 49 HB2 0.03 0.12 -0.09 -0.04 2.28 2.29 1mphA46 PRO 49 HB3 0.02 0.01 0.05 -0.04 2.02 2.07 1mphA46 PRO 49 HG2 0.06 0.01 0.06 -0.04 2.03 2.11 1mphA46 PRO 49 HG3 0.04 0.04 0.05 -0.04 2.03 2.13 1mphA46 PRO 49 HD2 0.07 0.06 0.23 -0.04 3.68 3.99 1mphA46 PRO 49 HD3 0.08 0.28 0.12 -0.04 3.65 4.09 1mphA46 TYR 50 H 0.11 0.20 0.21 -0.55 8.29 8.25 1mphA46 TYR 50 HA 0.10 0.12 0.64 -0.75 4.56 4.66 1mphA46 TYR 50 HB2 0.16 -0.13 -0.02 -0.04 3.06 3.03 1mphA46 TYR 50 HB3 0.17 0.04 0.03 -0.04 2.98 3.18 1mphA46 TYR 50 HD2 0.25 0.06 -0.02 -0.04 7.15 7.41 1mphA46 TYR 50 HE2 0.19 0.09 0.04 -0.04 6.85 7.13 1mphA46 HIS 51 H -0.24 0.13 0.01 -0.55 8.41 7.77 1mphA46 HIS 51 HA -0.04 0.23 0.68 -0.75 4.63 4.74 1mphA46 HIS 51 HB2 -0.17 -0.23 0.16 -0.04 3.26 2.99 1mphA46 HIS 51 HB3 -0.29 0.09 -0.04 -0.04 3.20 2.92 1mphA46 HIS 51 HD2 -0.18 -0.25 0.01 -0.04 6.97 6.51 1mphA46 HIS 51 HE1 -0.06 -0.01 -0.07 -0.04 7.75 7.56 1mphA46 SER 52 H 0.07 0.11 0.08 -0.55 8.46 8.18 1mphA46 SER 52 HA -0.01 0.11 0.40 -0.75 4.49 4.24 1mphA46 SER 52 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 1mphA46 SER 52 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 1mphA46 GLU 53 H 0.08 0.02 -0.09 -0.55 8.60 8.06 1mphA46 GLU 53 HA -0.00 0.12 0.58 -0.75 4.29 4.24 1mphA46 GLU 53 HB2 0.08 -0.04 0.11 -0.04 2.09 2.19 1mphA46 GLU 53 HB3 0.06 0.06 -0.07 -0.04 1.99 1.99 1mphA46 GLU 53 HG2 0.04 -0.09 -0.01 -0.04 2.34 2.24 1mphA46 GLU 53 HG3 0.05 -0.00 -0.01 -0.04 2.34 2.34 1mphA46 VAL 54 H -0.04 0.23 0.11 -0.55 8.24 7.99 1mphA46 VAL 54 HA -0.10 0.15 0.94 -0.75 4.13 4.36 1mphA46 VAL 54 HB -0.10 0.08 0.13 -0.04 2.12 2.18 1mphA46 VAL 54 HG13 -0.31 -0.01 -0.08 -0.04 0.97 0.53 1mphA46 VAL 54 HG23 -0.21 0.03 -0.19 -0.04 0.95 0.55 1mphA46 PRO 55 HA -0.13 0.17 0.63 -0.51 4.44 4.60 1mphA46 PRO 55 HB2 -0.02 0.01 0.05 -0.04 2.28 2.27 1mphA46 PRO 55 HB3 -0.03 0.04 0.10 -0.04 2.02 2.09 1mphA46 PRO 55 HG2 -0.01 0.01 0.20 -0.04 2.03 2.18 1mphA46 PRO 55 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 1mphA46 PRO 55 HD2 -0.04 -0.01 0.29 -0.04 3.68 3.89 1mphA46 PRO 55 HD3 -0.06 0.15 0.21 -0.04 3.65 3.91 1mphA46 VAL 56 H -0.15 0.86 0.46 -0.55 8.24 8.86 1mphA46 VAL 56 HA 0.03 0.09 0.88 -0.75 4.13 4.37 1mphA46 VAL 56 HB -0.08 0.05 -0.03 -0.04 2.12 2.02 1mphA46 VAL 56 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 1mphA46 VAL 56 HG23 0.18 0.04 -0.30 -0.04 0.95 0.83 1mphA46 SER 57 H 0.04 0.13 0.15 -0.55 8.46 8.24 1mphA46 SER 57 HA 0.01 0.14 0.68 -0.75 4.49 4.56 1mphA46 SER 57 HB2 0.04 -0.06 0.21 -0.04 3.95 4.10 1mphA46 SER 57 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 1mphA46 LEU 58 H 0.02 0.33 -0.53 -0.55 8.37 7.65 1mphA46 LEU 58 HA 0.07 0.13 0.55 -0.75 4.35 4.34 1mphA46 LEU 58 HB2 0.02 -0.01 -0.21 -0.04 1.64 1.39 1mphA46 LEU 58 HB3 0.03 0.08 0.10 -0.04 1.64 1.80 1mphA46 LEU 58 HG 0.06 -0.04 0.01 -0.04 1.64 1.63 1mphA46 LEU 58 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1mphA46 LEU 58 HD23 0.04 0.07 0.08 -0.04 0.89 1.05 1mphA46 LYS 59 H 0.05 0.16 -0.60 -0.55 8.42 7.47 1mphA46 LYS 59 HA 0.03 0.09 0.65 -0.75 4.32 4.34 1mphA46 LYS 59 HB2 0.03 -0.01 0.08 -0.04 1.87 1.92 1mphA46 LYS 59 HB3 0.04 0.00 0.09 -0.04 1.79 1.87 1mphA46 LYS 59 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 1mphA46 LYS 59 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1mphA46 LYS 59 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 1mphA46 LYS 59 HD3 0.03 0.04 -0.14 -0.04 1.68 1.57 1mphA46 LYS 59 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1mphA46 LYS 59 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1mphA46 GLU 60 H 0.03 0.20 0.17 -0.55 8.60 8.46 1mphA46 GLU 60 HA 0.04 0.08 0.30 -0.75 4.29 3.95 1mphA46 GLU 60 HB2 0.04 0.09 -0.10 -0.04 2.09 2.08 1mphA46 GLU 60 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 1mphA46 GLU 60 HG2 0.02 0.04 0.03 -0.04 2.34 2.40 1mphA46 GLU 60 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.22 1mphA46 ALA 61 H 0.06 0.20 -0.14 -0.55 8.40 7.97 1mphA46 ALA 61 HA 0.09 0.23 0.73 -0.75 4.34 4.64 1mphA46 ALA 61 HB3 0.11 -0.02 -0.16 -0.04 1.41 1.30 1mphA46 ILE 62 H 0.09 0.62 0.25 -0.55 8.25 8.66 1mphA46 ILE 62 HA 0.06 0.10 0.71 -0.75 4.18 4.30 1mphA46 ILE 62 HB 0.06 -0.03 0.09 -0.04 1.89 1.96 1mphA46 ILE 62 HG12 0.04 -0.00 -0.19 -0.04 1.49 1.30 1mphA46 ILE 62 HG13 0.05 0.15 0.02 -0.04 1.21 1.39 1mphA46 ILE 62 HG23 0.04 0.00 -0.05 -0.04 0.93 0.88 1mphA46 ILE 62 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1mphA46 CYS 63 H 0.07 0.21 0.17 -0.55 8.50 8.40 1mphA46 CYS 63 HA 0.19 0.29 0.98 -0.75 4.58 5.29 1mphA46 CYS 63 HB2 0.07 0.07 -0.00 -0.04 2.97 3.06 1mphA46 CYS 63 HB3 0.05 -0.07 -0.10 -0.04 2.97 2.81 1mphA46 GLU 64 H 0.19 0.64 0.24 -0.55 8.60 9.12 1mphA46 GLU 64 HA 0.08 0.13 0.92 -0.75 4.29 4.67 1mphA46 GLU 64 HB2 0.07 -0.03 0.12 -0.04 2.09 2.20 1mphA46 GLU 64 HB3 0.06 0.03 0.02 -0.04 1.99 2.05 1mphA46 GLU 64 HG2 0.05 0.11 -0.24 -0.04 2.34 2.23 1mphA46 GLU 64 HG3 0.05 0.04 -0.22 -0.04 2.34 2.17 1mphA46 VAL 65 H 0.09 0.17 0.15 -0.55 8.24 8.10 1mphA46 VAL 65 HA 0.22 0.10 0.57 -0.75 4.13 4.26 1mphA46 VAL 65 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 1mphA46 VAL 65 HG13 0.14 -0.01 -0.05 -0.04 0.97 1.00 1mphA46 VAL 65 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 1mphA46 ALA 66 H 0.22 0.78 0.42 -0.55 8.40 9.27 1mphA46 ALA 66 HA 0.11 0.09 0.85 -0.75 4.34 4.63 1mphA46 ALA 66 HB3 0.12 -0.01 -0.13 -0.04 1.41 1.35 1mphA46 LEU 67 H 0.10 0.22 -0.02 -0.55 8.37 8.12 1mphA46 LEU 67 HA 0.07 0.07 0.84 -0.75 4.35 4.57 1mphA46 LEU 67 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 1mphA46 LEU 67 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 1mphA46 LEU 67 HG 0.02 0.04 0.01 -0.04 1.64 1.66 1mphA46 LEU 67 HD13 -0.10 -0.02 0.08 -0.04 0.93 0.85 1mphA46 LEU 67 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1mphA46 ASP 68 H 0.08 0.04 0.08 -0.55 8.40 8.05 1mphA46 ASP 68 HA 0.04 0.14 0.40 -0.75 4.63 4.46 1mphA46 ASP 68 HB2 0.05 0.04 0.09 -0.04 2.71 2.85 1mphA46 ASP 68 HB3 0.05 -0.01 0.08 -0.04 2.70 2.78 1mphA46 TYR 69 H 0.20 -0.07 -0.75 -0.55 8.29 7.12 1mphA46 TYR 69 HA 0.04 0.03 0.39 -0.75 4.56 4.27 1mphA46 TYR 69 HB2 0.07 -0.09 -0.04 -0.04 3.06 2.96 1mphA46 TYR 69 HB3 0.08 0.11 -0.03 -0.04 2.98 3.10 1mphA46 TYR 69 HD2 0.12 -0.02 -0.06 -0.04 7.15 7.15 1mphA46 TYR 69 HE2 0.21 -0.01 -0.07 -0.04 6.85 6.94 1mphA46 LYS 70 H -0.09 0.12 0.17 -0.55 8.42 8.07 1mphA46 LYS 70 HA -0.10 0.04 0.45 -0.75 4.32 3.95 1mphA46 LYS 70 HB2 -0.10 -0.02 0.14 -0.04 1.87 1.85 1mphA46 LYS 70 HB3 -0.08 0.01 -0.03 -0.04 1.79 1.64 1mphA46 LYS 70 HG2 -0.02 0.09 -0.06 -0.04 1.46 1.42 1mphA46 LYS 70 HG3 -0.01 0.00 0.09 -0.04 1.46 1.51 1mphA46 LYS 70 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1mphA46 LYS 70 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1mphA46 LYS 70 HE2 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1mphA46 LYS 70 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1mphA46 LYS 71 H -0.13 0.16 -0.02 -0.55 8.42 7.87 1mphA46 LYS 71 HA -0.14 0.02 0.33 -0.75 4.32 3.78 1mphA46 LYS 71 HB2 -0.32 0.04 -0.38 -0.04 1.87 1.17 1mphA46 LYS 71 HB3 -0.25 -0.01 -0.10 -0.04 1.79 1.40 1mphA46 LYS 71 HG2 -0.11 -0.05 0.05 -0.04 1.46 1.31 1mphA46 LYS 71 HG3 -0.12 0.09 0.19 -0.04 1.46 1.58 1mphA46 LYS 71 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1mphA46 LYS 71 HD3 0.19 -0.04 -0.06 -0.04 1.68 1.73 1mphA46 LYS 71 HE2 0.26 -0.02 -0.04 -0.04 2.99 3.14 1mphA46 LYS 71 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.00 1mphA46 LYS 72 H -0.15 0.36 0.05 -0.55 8.42 8.12 1mphA46 LYS 72 HA -0.10 0.08 0.62 -0.75 4.32 4.16 1mphA46 LYS 72 HB2 -0.30 -0.05 -0.19 -0.04 1.87 1.29 1mphA46 LYS 72 HB3 -0.14 0.09 -0.16 -0.04 1.79 1.55 1mphA46 LYS 72 HG2 -0.14 0.20 0.16 -0.04 1.46 1.64 1mphA46 LYS 72 HG3 -0.24 -0.02 -0.10 -0.04 1.46 1.06 1mphA46 LYS 72 HD2 -0.06 0.01 0.05 -0.04 1.69 1.65 1mphA46 LYS 72 HD3 -0.08 -0.02 0.05 -0.04 1.68 1.59 1mphA46 LYS 72 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1mphA46 LYS 72 HE3 -0.17 -0.02 -0.06 -0.04 2.99 2.69 1mphA46 LYS 73 H -0.06 0.14 0.11 -0.55 8.42 8.06 1mphA46 LYS 73 HA -0.08 0.14 0.71 -0.75 4.32 4.33 1mphA46 LYS 73 HB2 -0.30 -0.01 0.03 -0.04 1.87 1.55 1mphA46 LYS 73 HB3 -0.10 0.02 0.08 -0.04 1.79 1.75 1mphA46 LYS 73 HG2 -0.05 0.01 0.08 -0.04 1.46 1.47 1mphA46 LYS 73 HG3 -0.02 -0.01 0.22 -0.04 1.46 1.61 1mphA46 LYS 73 HD2 0.11 0.02 0.02 -0.04 1.69 1.80 1mphA46 LYS 73 HD3 -0.36 -0.01 -0.10 -0.04 1.68 1.16 1mphA46 LYS 73 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1mphA46 LYS 73 HE3 0.06 -0.04 -0.00 -0.04 2.99 2.97 1mphA46 HIS 74 H -0.02 0.20 0.28 -0.55 8.41 8.32 1mphA46 HIS 74 HA 0.13 -0.04 0.33 -0.75 4.63 4.30 1mphA46 HIS 74 HB2 0.09 0.32 0.44 -0.04 3.26 4.07 1mphA46 HIS 74 HB3 0.16 -0.11 0.09 -0.04 3.20 3.29 1mphA46 HIS 74 HD2 0.09 0.01 -0.03 -0.04 6.97 7.00 1mphA46 HIS 74 HE1 0.04 -0.01 -0.07 -0.04 7.75 7.66 1mphA46 VAL 75 H 0.21 0.27 0.26 -0.55 8.24 8.43 1mphA46 VAL 75 HA 0.22 0.28 1.01 -0.75 4.13 4.89 1mphA46 VAL 75 HB 0.28 0.13 0.14 -0.04 2.12 2.64 1mphA46 VAL 75 HG13 0.36 -0.00 -0.14 -0.04 0.97 1.14 1mphA46 VAL 75 HG23 0.18 -0.01 -0.23 -0.04 0.95 0.85 1mphA46 PHE 76 H -0.06 0.51 0.30 -0.55 8.34 8.54 1mphA46 PHE 76 HA 0.12 0.04 0.85 -0.75 4.62 4.88 1mphA46 PHE 76 HB2 0.14 0.04 -0.12 -0.04 3.15 3.16 1mphA46 PHE 76 HB3 0.15 -0.03 -0.19 -0.04 3.06 2.96 1mphA46 PHE 76 HD2 0.19 -0.02 -0.30 -0.04 7.28 7.10 1mphA46 PHE 76 HE2 0.02 -0.00 -0.18 -0.04 7.38 7.18 1mphA46 PHE 76 HZ -0.46 0.02 -0.15 -0.04 7.32 6.69 1mphA46 LYS 77 H 0.19 0.67 0.28 -0.55 8.42 9.00 1mphA46 LYS 77 HA 0.02 0.08 0.62 -0.75 4.32 4.29 1mphA46 LYS 77 HB2 0.05 -0.01 0.16 -0.04 1.87 2.03 1mphA46 LYS 77 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.70 1mphA46 LYS 77 HG2 -0.05 -0.08 -0.14 -0.04 1.46 1.16 1mphA46 LYS 77 HG3 -0.03 0.02 -0.05 -0.04 1.46 1.36 1mphA46 LYS 77 HD2 -0.13 -0.01 -0.11 -0.04 1.69 1.41 1mphA46 LYS 77 HD3 -0.23 -0.00 -0.08 -0.04 1.68 1.32 1mphA46 LYS 77 HE2 -0.12 -0.00 -0.06 -0.04 2.99 2.77 1mphA46 LYS 77 HE3 -0.07 0.01 -0.07 -0.04 2.99 2.83 1mphA46 LEU 78 H 0.18 0.58 0.27 -0.55 8.37 8.85 1mphA46 LEU 78 HA 0.29 0.24 0.91 -0.75 4.35 5.03 1mphA46 LEU 78 HB2 0.67 -0.03 -0.04 -0.04 1.64 2.21 1mphA46 LEU 78 HB3 0.63 0.03 0.22 -0.04 1.64 2.48 1mphA46 LEU 78 HG 0.40 -0.06 -0.27 -0.04 1.64 1.66 1mphA46 LEU 78 HD13 0.22 0.03 -0.33 -0.04 0.93 0.80 1mphA46 LEU 78 HD23 0.24 -0.00 -0.15 -0.04 0.89 0.94 1mphA46 ARG 79 H 0.15 0.86 0.28 -0.55 8.46 9.20 1mphA46 ARG 79 HA 0.11 0.28 0.88 -0.75 4.34 4.85 1mphA46 ARG 79 HB2 0.05 -0.10 -0.03 -0.04 1.90 1.78 1mphA46 ARG 79 HB3 0.07 -0.04 0.17 -0.04 1.80 1.96 1mphA46 ARG 79 HG2 0.09 0.10 -0.20 -0.04 1.67 1.61 1mphA46 ARG 79 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 1mphA46 ARG 79 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1mphA46 ARG 79 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.08 1mphA46 LEU 80 H 0.17 0.55 0.14 -0.55 8.37 8.68 1mphA46 LEU 80 HA 0.14 0.13 0.48 -0.75 4.35 4.34 1mphA46 LEU 80 HB2 0.18 -0.14 0.06 -0.04 1.64 1.70 1mphA46 LEU 80 HB3 0.15 0.04 0.16 -0.04 1.64 1.95 1mphA46 LEU 80 HG 0.35 0.15 -0.03 -0.04 1.64 2.08 1mphA46 LEU 80 HD13 0.33 0.01 -0.09 -0.04 0.93 1.13 1mphA46 LEU 80 HD23 0.23 -0.00 -0.26 -0.04 0.89 0.82 1mphA46 SER 81 H 0.09 0.20 0.12 -0.55 8.46 8.33 1mphA46 SER 81 HA 0.06 0.17 0.46 -0.75 4.49 4.44 1mphA46 SER 81 HB2 0.05 -0.07 0.00 -0.04 3.95 3.90 1mphA46 SER 81 HB3 0.05 0.14 0.16 -0.04 3.93 4.24 1mphA46 ASP 82 H 0.09 0.06 -0.15 -0.55 8.40 7.86 1mphA46 ASP 82 HA 0.06 0.14 0.45 -0.75 4.63 4.53 1mphA46 ASP 82 HB2 0.07 0.01 0.12 -0.04 2.71 2.87 1mphA46 ASP 82 HB3 0.09 -0.08 0.03 -0.04 2.70 2.70 1mphA46 GLY 83 H 0.11 0.35 -0.84 -0.55 8.43 7.50 1mphA46 GLY 83 HA2 0.16 0.11 0.22 -0.51 4.01 3.99 1mphA46 GLY 83 HA3 0.30 0.11 0.55 -0.51 4.01 4.46 1mphA46 ASN 84 H 0.10 -0.04 -0.62 -0.55 8.53 7.43 1mphA46 ASN 84 HA -0.05 0.18 0.48 -0.75 4.76 4.61 1mphA46 ASN 84 HB2 0.15 -0.09 0.06 -0.04 2.88 2.96 1mphA46 ASN 84 HB3 -0.40 0.02 -0.03 -0.04 2.79 2.34 1mphA46 ASN 84 HD21 0.19 -0.01 -0.01 -0.04 7.03 7.17 1mphA46 ASN 84 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1mphA46 GLU 85 H -0.08 0.60 0.40 -0.55 8.60 8.97 1mphA46 GLU 85 HA -0.04 0.28 0.87 -0.75 4.29 4.65 1mphA46 GLU 85 HB2 0.08 -0.03 0.26 -0.04 2.09 2.36 1mphA46 GLU 85 HB3 -0.07 -0.08 -0.01 -0.04 1.99 1.80 1mphA46 GLU 85 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.18 1mphA46 GLU 85 HG3 0.04 0.24 -0.06 -0.04 2.34 2.51 1mphA46 TYR 86 H 0.02 0.73 0.25 -0.55 8.29 8.74 1mphA46 TYR 86 HA -0.27 0.08 0.91 -0.75 4.56 4.52 1mphA46 TYR 86 HB2 -0.22 0.07 0.08 -0.04 3.06 2.95 1mphA46 TYR 86 HB3 -0.76 -0.03 -0.16 -0.04 2.98 1.99 1mphA46 TYR 86 HD2 -0.06 0.03 -0.14 -0.04 7.15 6.94 1mphA46 TYR 86 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.69 1mphA46 LEU 87 H -0.33 0.59 0.24 -0.55 8.37 8.33 1mphA46 LEU 87 HA -0.19 0.14 0.65 -0.75 4.35 4.20 1mphA46 LEU 87 HB2 -0.48 0.13 0.25 -0.04 1.64 1.49 1mphA46 LEU 87 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1mphA46 LEU 87 HG -0.13 -0.02 -0.11 -0.04 1.64 1.34 1mphA46 LEU 87 HD13 -0.20 0.01 -0.09 -0.04 0.93 0.61 1mphA46 LEU 87 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.54 1mphA46 PHE 88 H -0.41 0.74 0.48 -0.55 8.34 8.60 1mphA46 PHE 88 HA -0.16 0.40 0.96 -0.75 4.62 5.06 1mphA46 PHE 88 HB2 -2.14 0.04 0.17 -0.04 3.15 1.18 1mphA46 PHE 88 HB3 -0.77 -0.02 -0.06 -0.04 3.06 2.17 1mphA46 PHE 88 HD2 -0.13 0.03 -0.10 -0.04 7.28 7.05 1mphA46 PHE 88 HE2 0.05 0.00 -0.14 -0.04 7.38 7.26 1mphA46 PHE 88 HZ 0.10 -0.01 -0.16 -0.04 7.32 7.22 1mphA46 GLN 89 H 0.27 0.51 0.34 -0.55 8.47 9.04 1mphA46 GLN 89 HA 0.15 0.23 1.05 -0.75 4.36 5.03 1mphA46 GLN 89 HB2 -0.08 -0.01 -0.02 -0.04 2.15 1.99 1mphA46 GLN 89 HB3 -0.07 -0.08 0.01 -0.04 2.02 1.84 1mphA46 GLN 89 HG2 -0.04 0.22 -0.10 -0.04 2.40 2.43 1mphA46 GLN 89 HG3 -0.04 -0.01 -0.15 -0.04 2.39 2.15 1mphA46 GLN 89 HE21 -1.20 -0.02 -0.16 -0.04 6.97 5.56 1mphA46 GLN 89 HE22 -1.30 -0.01 -0.16 -0.04 7.69 6.18 1mphA46 ALA 90 H 0.22 0.62 0.30 -0.55 8.40 8.99 1mphA46 ALA 90 HA 0.22 0.16 0.81 -0.75 4.34 4.77 1mphA46 ALA 90 HB3 0.32 -0.02 0.02 -0.04 1.41 1.69 1mphA46 LYS 91 H 0.16 0.08 0.19 -0.55 8.42 8.29 1mphA46 LYS 91 HA 0.08 0.28 0.85 -0.75 4.32 4.77 1mphA46 LYS 91 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 1mphA46 LYS 91 HB3 0.06 0.06 0.02 -0.04 1.79 1.88 1mphA46 LYS 91 HG2 0.11 -0.11 0.10 -0.04 1.46 1.53 1mphA46 LYS 91 HG3 0.08 0.01 0.01 -0.04 1.46 1.52 1mphA46 LYS 91 HD2 0.10 0.03 -0.03 -0.04 1.69 1.75 1mphA46 LYS 91 HD3 0.17 -0.03 0.06 -0.04 1.68 1.84 1mphA46 LYS 91 HE2 0.16 -0.04 0.04 -0.04 2.99 3.11 1mphA46 LYS 91 HE3 0.17 -0.02 0.01 -0.04 2.99 3.11 1mphA46 ASP 92 H 0.06 0.03 0.12 -0.55 8.40 8.06 1mphA46 ASP 92 HA -0.04 0.28 0.88 -0.75 4.63 5.00 1mphA46 ASP 92 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 1mphA46 ASP 92 HB3 -0.03 -0.20 0.05 -0.04 2.70 2.48 1mphA46 ASP 93 H -0.15 0.24 0.16 -0.55 8.40 8.10 1mphA46 ASP 93 HA -0.77 0.14 0.41 -0.75 4.63 3.65 1mphA46 ASP 93 HB2 -0.02 0.08 0.12 -0.04 2.71 2.86 1mphA46 ASP 93 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.74 1mphA46 GLU 94 H -0.06 0.10 -0.02 -0.55 8.60 8.07 1mphA46 GLU 94 HA -0.04 0.13 0.41 -0.75 4.29 4.04 1mphA46 GLU 94 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 1mphA46 GLU 94 HB3 -0.04 0.09 0.03 -0.04 1.99 2.02 1mphA46 GLU 94 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 1mphA46 GLU 94 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 1mphA46 GLU 95 H -0.03 -0.01 -0.33 -0.55 8.60 7.68 1mphA46 GLU 95 HA -0.10 0.13 0.35 -0.75 4.29 3.91 1mphA46 GLU 95 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 1mphA46 GLU 95 HB3 0.14 0.02 0.13 -0.04 1.99 2.23 1mphA46 GLU 95 HG2 0.09 0.06 -0.01 -0.04 2.34 2.44 1mphA46 GLU 95 HG3 0.06 0.05 0.04 -0.04 2.34 2.45 1mphA46 MET 96 H 0.04 0.45 -0.20 -0.55 8.47 8.20 1mphA46 MET 96 HA 0.33 0.05 0.32 -0.75 4.52 4.48 1mphA46 MET 96 HB2 0.10 0.08 0.09 -0.04 2.15 2.38 1mphA46 MET 96 HB3 0.07 0.08 0.07 -0.04 2.03 2.21 1mphA46 MET 96 HG2 0.23 -0.04 -0.14 -0.04 2.63 2.64 1mphA46 MET 96 HG3 0.45 0.07 -0.17 -0.04 2.56 2.87 1mphA46 MET 96 HE3 0.17 0.00 -0.12 -0.04 2.10 2.11 1mphA46 ASN 97 H 0.01 0.42 -0.22 -0.55 8.53 8.19 1mphA46 ASN 97 HA -0.01 0.02 0.42 -0.75 4.76 4.44 1mphA46 ASN 97 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 1mphA46 ASN 97 HB3 -0.02 0.07 0.13 -0.04 2.79 2.93 1mphA46 ASN 97 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1mphA46 ASN 97 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.66 1mphA46 THR 98 H -0.06 0.65 -0.08 -0.55 8.28 8.25 1mphA46 THR 98 HA -0.10 0.01 0.39 -0.75 4.39 3.94 1mphA46 THR 98 HB -0.26 0.06 0.13 -0.04 4.32 4.20 1mphA46 THR 98 HG23 -0.27 0.01 -0.05 -0.04 1.22 0.86 1mphA46 TRP 99 H -0.00 0.53 -0.26 -0.55 7.97 7.69 1mphA46 TRP 99 HA -0.11 0.08 0.35 -0.75 4.62 4.18 1mphA46 TRP 99 HB2 -0.20 0.08 0.12 -0.04 3.23 3.20 1mphA46 TRP 99 HB3 -0.29 -0.03 -0.12 -0.04 3.23 2.76 1mphA46 TRP 99 HD1 0.10 -0.12 -0.32 -0.04 7.22 6.84 1mphA46 TRP 99 HE1 0.06 -0.03 -0.08 -0.04 10.20 10.11 1mphA46 TRP 99 HE3 -0.08 -0.04 -0.08 -0.04 7.59 7.35 1mphA46 TRP 99 HZ2 -0.07 -0.07 -0.36 -0.04 7.44 6.91 1mphA46 TRP 99 HZ3 -0.09 0.01 -0.21 -0.04 7.13 6.81 1mphA46 TRP 99 HH2 -0.12 0.19 -0.20 -0.04 7.19 7.02 1mphA46 ILE 100 H -0.13 0.51 -0.12 -0.55 8.25 7.97 1mphA46 ILE 100 HA -0.22 0.02 0.32 -0.75 4.18 3.54 1mphA46 ILE 100 HB -0.10 0.09 0.15 -0.04 1.89 1.99 1mphA46 ILE 100 HG12 -0.47 -0.06 -0.11 -0.04 1.49 0.81 1mphA46 ILE 100 HG13 -0.71 0.13 0.02 -0.04 1.21 0.61 1mphA46 ILE 100 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.71 1mphA46 ILE 100 HD13 0.01 -0.04 -0.14 -0.04 0.88 0.67 1mphA46 GLN 101 H -0.05 0.64 -0.15 -0.55 8.47 8.37 1mphA46 GLN 101 HA -0.02 0.01 0.42 -0.75 4.36 4.01 1mphA46 GLN 101 HB2 -0.05 0.07 0.13 -0.04 2.15 2.26 1mphA46 GLN 101 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.92 1mphA46 GLN 101 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.33 1mphA46 GLN 101 HG3 -0.03 -0.05 -0.06 -0.04 2.39 2.21 1mphA46 GLN 101 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1mphA46 GLN 101 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1mphA46 ALA 102 H -0.04 0.55 -0.26 -0.55 8.40 8.10 1mphA46 ALA 102 HA -0.04 0.01 0.45 -0.75 4.34 4.01 1mphA46 ALA 102 HB3 -0.06 0.02 0.12 -0.04 1.41 1.44 1mphA46 ILE 103 H 0.03 0.48 -0.22 -0.55 8.25 7.99 1mphA46 ILE 103 HA 0.05 0.03 0.43 -0.75 4.18 3.94 1mphA46 ILE 103 HB 0.02 0.08 0.11 -0.04 1.89 2.06 1mphA46 ILE 103 HG12 0.08 -0.07 -0.08 -0.04 1.49 1.39 1mphA46 ILE 103 HG13 0.15 0.03 -0.03 -0.04 1.21 1.33 1mphA46 ILE 103 HG23 0.09 -0.01 -0.20 -0.04 0.93 0.76 1mphA46 ILE 103 HD13 0.05 -0.05 -0.23 -0.04 0.88 0.61 1mphA46 SER 104 H 0.01 0.40 -0.18 -0.55 8.46 8.14 1mphA46 SER 104 HA 0.02 0.07 0.46 -0.75 4.49 4.29 1mphA46 SER 104 HB2 0.00 0.05 0.17 -0.04 3.95 4.14 1mphA46 SER 104 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1mphA46 SER 105 H -0.00 0.47 -0.13 -0.55 8.46 8.25 1mphA46 SER 105 HA 0.00 -0.01 0.51 -0.75 4.49 4.25 1mphA46 SER 105 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 1mphA46 SER 105 HB3 -0.01 -0.10 0.05 -0.04 3.93 3.83 1mphA46 ALA 106 H 0.01 0.50 -0.18 -0.55 8.40 8.18 1mphA46 ALA 106 HA 0.01 0.13 0.23 -0.75 4.34 3.96 1mphA46 ALA 106 HB3 0.01 0.05 -0.08 -0.04 1.41 1.35