============================================================================= 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 -7.105 -1.005 -11.768 -99.200 -91.000 HIS 9 0.900 -26.385 0.823 -7.150 -99.200 -91.000 TRP 11 1.040 -34.052 -3.799 -11.772 -99.200 -91.000 TRP6 11 1.020 -34.067 -6.049 -11.022 -99.200 -91.000 HIS 14 0.900 -38.767 -8.477 -5.885 -99.200 -91.000 TRP 23 1.040 -20.773 5.436 -14.730 -99.200 -91.000 TRP6 23 1.020 -20.177 3.309 -15.593 -99.200 -91.000 HIS 24 0.900 -17.914 1.746 -7.979 -99.200 -91.000 TYR 27 0.840 -7.039 -5.778 -10.614 -99.200 -91.000 PHE 37 1.000 -17.297 -6.847 -8.272 -99.200 -91.000 TYR 38 0.840 -9.864 -8.977 -4.702 -99.200 -91.000 TYR 50 0.840 -12.806 -1.327 -2.883 -99.200 -91.000 HIS 51 0.900 -17.296 -0.180 -0.318 -99.200 -91.000 TYR 69 0.840 -25.553 4.231 -18.846 -99.200 -91.000 HIS 74 0.900 -16.318 -0.058 -27.579 -99.200 -91.000 PHE 76 1.000 -18.728 -5.232 -19.778 -99.200 -91.000 TYR 86 0.840 -23.537 -4.839 -9.342 -99.200 -91.000 PHE 88 1.000 -18.882 -4.798 -13.895 -99.200 -91.000 TRP 99 1.040 -12.980 -6.879 -19.067 -99.200 -91.000 TRP6 99 1.020 -12.615 -7.986 -16.999 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mphA6 MET 1 HA -0.20 -0.07 0.22 -0.75 4.52 3.70 1mphA6 MET 1 HB2 -0.15 0.00 0.06 -0.04 2.15 2.02 1mphA6 MET 1 HB3 -0.14 -0.01 0.16 -0.04 2.03 2.00 1mphA6 MET 1 HG2 -0.33 0.01 -0.04 -0.04 2.63 2.23 1mphA6 MET 1 HG3 -0.61 -0.00 -0.17 -0.04 2.56 1.74 1mphA6 MET 1 HE3 -0.16 0.01 -0.01 -0.04 2.10 1.90 1mphA6 GLU 2 H -0.12 0.15 0.17 -0.55 8.60 8.26 1mphA6 GLU 2 HA 0.02 0.31 0.97 -0.75 4.29 4.84 1mphA6 GLU 2 HB2 0.06 -0.08 0.01 -0.04 2.09 2.03 1mphA6 GLU 2 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 1mphA6 GLU 2 HG2 0.09 -0.03 -0.05 -0.04 2.34 2.31 1mphA6 GLU 2 HG3 0.02 0.14 -0.36 -0.04 2.34 2.10 1mphA6 GLY 3 H -0.44 0.59 0.33 -0.55 8.43 8.35 1mphA6 GLY 3 HA2 -0.22 -0.04 0.36 -0.51 4.01 3.61 1mphA6 GLY 3 HA3 0.16 0.10 0.49 -0.51 4.01 4.25 1mphA6 PHE 4 H 0.20 0.09 0.20 -0.55 8.34 8.27 1mphA6 PHE 4 HA -0.01 0.22 0.83 -0.75 4.62 4.91 1mphA6 PHE 4 HB2 0.11 -0.07 0.15 -0.04 3.15 3.29 1mphA6 PHE 4 HB3 0.09 0.04 -0.04 -0.04 3.06 3.11 1mphA6 PHE 4 HD2 0.17 0.06 -0.15 -0.04 7.28 7.32 1mphA6 PHE 4 HE2 0.17 0.16 0.01 -0.04 7.38 7.68 1mphA6 PHE 4 HZ 0.10 -0.08 0.11 -0.04 7.32 7.40 1mphA6 LEU 5 H 0.22 0.84 0.42 -0.55 8.37 9.31 1mphA6 LEU 5 HA 0.04 0.12 0.75 -0.75 4.35 4.50 1mphA6 LEU 5 HB2 -0.17 0.00 -0.10 -0.04 1.64 1.34 1mphA6 LEU 5 HB3 0.09 0.05 -0.16 -0.04 1.64 1.58 1mphA6 LEU 5 HG -0.66 0.08 -0.36 -0.04 1.64 0.66 1mphA6 LEU 5 HD13 -1.83 -0.00 -0.19 -0.04 0.93 -1.13 1mphA6 LEU 5 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.42 1mphA6 ASN 6 H 0.11 0.48 0.29 -0.55 8.53 8.86 1mphA6 ASN 6 HA 0.12 0.16 0.73 -0.75 4.76 5.01 1mphA6 ASN 6 HB2 0.04 0.02 0.11 -0.04 2.88 3.02 1mphA6 ASN 6 HB3 0.26 -0.02 -0.00 -0.04 2.79 2.99 1mphA6 ASN 6 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1mphA6 ASN 6 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 1mphA6 ARG 7 H -0.20 0.78 0.43 -0.55 8.46 8.91 1mphA6 ARG 7 HA -0.67 0.33 1.04 -0.75 4.34 4.28 1mphA6 ARG 7 HB2 -0.30 0.00 -0.10 -0.04 1.90 1.46 1mphA6 ARG 7 HB3 -0.87 0.02 0.10 -0.04 1.80 1.00 1mphA6 ARG 7 HG2 -0.54 -0.03 -0.24 -0.04 1.67 0.82 1mphA6 ARG 7 HG3 -1.11 0.01 -0.05 -0.04 1.67 0.48 1mphA6 ARG 7 HD2 -0.99 -0.03 -0.13 -0.04 3.22 2.04 1mphA6 ARG 7 HD3 -0.54 0.01 -0.13 -0.04 3.22 2.52 1mphA6 LYS 8 H -0.76 0.44 0.29 -0.55 8.42 7.84 1mphA6 LYS 8 HA -0.40 0.28 0.57 -0.75 4.32 4.02 1mphA6 LYS 8 HB2 -2.07 -0.03 -0.27 -0.04 1.87 -0.54 1mphA6 LYS 8 HB3 -1.56 -0.07 -0.05 -0.04 1.79 0.08 1mphA6 LYS 8 HG2 -0.37 0.13 0.00 -0.04 1.46 1.18 1mphA6 LYS 8 HG3 -0.70 -0.11 -0.03 -0.04 1.46 0.59 1mphA6 LYS 8 HD2 -0.30 -0.02 -0.07 -0.04 1.69 1.25 1mphA6 LYS 8 HD3 -0.73 -0.06 -0.14 -0.04 1.68 0.71 1mphA6 LYS 8 HE2 -0.02 -0.08 -0.18 -0.04 2.99 2.67 1mphA6 LYS 8 HE3 -0.27 -0.11 -0.59 -0.04 2.99 1.98 1mphA6 HIS 9 H 0.03 0.42 0.20 -0.55 8.41 8.51 1mphA6 HIS 9 HA -0.27 0.19 1.09 -0.75 4.63 4.89 1mphA6 HIS 9 HB2 -0.33 0.08 0.10 -0.04 3.26 3.07 1mphA6 HIS 9 HB3 0.01 0.01 0.04 -0.04 3.20 3.21 1mphA6 HIS 9 HD2 -0.13 0.29 0.10 -0.04 6.97 7.18 1mphA6 HIS 9 HE1 -0.10 0.08 -0.02 -0.04 7.75 7.67 1mphA6 GLU 10 H -0.21 0.23 0.24 -0.55 8.60 8.32 1mphA6 GLU 10 HA -0.20 0.39 0.94 -0.75 4.29 4.67 1mphA6 GLU 10 HB2 -0.14 0.00 -0.14 -0.04 2.09 1.76 1mphA6 GLU 10 HB3 -0.07 -0.03 -0.00 -0.04 1.99 1.85 1mphA6 GLU 10 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 1mphA6 GLU 10 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1mphA6 TRP 11 H -0.05 0.15 0.27 -0.55 7.97 7.80 1mphA6 TRP 11 HA -0.18 0.18 0.91 -0.75 4.62 4.79 1mphA6 TRP 11 HB2 -0.13 0.01 -0.09 -0.04 3.23 2.98 1mphA6 TRP 11 HB3 -0.14 -0.05 0.09 -0.04 3.23 3.09 1mphA6 TRP 11 HD1 -0.07 0.12 0.04 -0.04 7.22 7.26 1mphA6 TRP 11 HE1 -0.04 -0.15 0.05 -0.04 10.20 10.03 1mphA6 TRP 11 HE3 -0.11 -0.10 -0.35 -0.04 7.59 6.98 1mphA6 TRP 11 HZ2 -0.01 -0.16 0.12 -0.04 7.44 7.34 1mphA6 TRP 11 HZ3 -0.08 -0.06 -0.26 -0.04 7.13 6.69 1mphA6 TRP 11 HH2 -0.06 -0.02 -0.11 -0.04 7.19 6.96 1mphA6 GLU 12 H -0.80 0.20 0.14 -0.55 8.60 7.59 1mphA6 GLU 12 HA -0.32 0.20 0.65 -0.75 4.29 4.06 1mphA6 GLU 12 HB2 -0.18 0.05 0.26 -0.04 2.09 2.18 1mphA6 GLU 12 HB3 -0.22 0.02 0.15 -0.04 1.99 1.90 1mphA6 GLU 12 HG2 -0.27 -0.10 -0.36 -0.04 2.34 1.57 1mphA6 GLU 12 HG3 -0.27 0.06 -0.17 -0.04 2.34 1.92 1mphA6 ALA 13 H -1.67 0.18 0.22 -0.55 8.40 6.59 1mphA6 ALA 13 HA -0.55 0.13 0.51 -0.75 4.34 3.68 1mphA6 ALA 13 HB3 -0.34 0.04 -0.10 -0.04 1.41 0.97 1mphA6 HIS 14 H -0.27 0.13 0.09 -0.55 8.41 7.81 1mphA6 HIS 14 HA 0.01 0.03 0.49 -0.75 4.63 4.41 1mphA6 HIS 14 HB2 -0.06 -0.01 0.21 -0.04 3.26 3.36 1mphA6 HIS 14 HB3 0.00 0.01 0.10 -0.04 3.20 3.27 1mphA6 HIS 14 HD2 -0.04 -0.00 0.05 -0.04 6.97 6.93 1mphA6 HIS 14 HE1 0.05 0.02 -0.02 -0.04 7.75 7.76 1mphA6 ASN 15 H 0.27 0.25 0.37 -0.55 8.53 8.87 1mphA6 ASN 15 HA 0.46 0.02 0.36 -0.75 4.76 4.84 1mphA6 ASN 15 HB2 0.14 -0.04 -0.29 -0.04 2.88 2.65 1mphA6 ASN 15 HB3 0.07 0.09 0.22 -0.04 2.79 3.13 1mphA6 ASN 15 HD21 0.11 0.01 -0.01 -0.04 7.03 7.10 1mphA6 ASN 15 HD22 0.08 -0.00 0.03 -0.04 7.74 7.80 1mphA6 LYS 16 H 0.10 0.03 0.12 -0.55 8.42 8.11 1mphA6 LYS 16 HA 0.02 -0.00 0.34 -0.75 4.32 3.92 1mphA6 LYS 16 HB2 -0.13 0.18 -0.04 -0.04 1.87 1.84 1mphA6 LYS 16 HB3 -0.06 -0.04 0.10 -0.04 1.79 1.75 1mphA6 LYS 16 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.36 1mphA6 LYS 16 HG3 -0.02 -0.02 -0.39 -0.04 1.46 0.99 1mphA6 LYS 16 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.52 1mphA6 LYS 16 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 1mphA6 LYS 16 HE2 -0.06 -0.03 -0.10 -0.04 2.99 2.76 1mphA6 LYS 16 HE3 -0.10 0.15 -0.33 -0.04 2.99 2.67 1mphA6 LYS 17 H -0.04 0.17 0.16 -0.55 8.42 8.16 1mphA6 LYS 17 HA -0.05 0.26 0.98 -0.75 4.32 4.76 1mphA6 LYS 17 HB2 -0.01 0.13 0.10 -0.04 1.87 2.05 1mphA6 LYS 17 HB3 0.05 -0.05 -0.11 -0.04 1.79 1.64 1mphA6 LYS 17 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.37 1mphA6 LYS 17 HG3 -0.02 -0.08 0.12 -0.04 1.46 1.43 1mphA6 LYS 17 HD2 -0.02 -0.05 -0.11 -0.04 1.69 1.46 1mphA6 LYS 17 HD3 -0.05 0.12 -0.45 -0.04 1.68 1.26 1mphA6 LYS 17 HE2 -0.00 0.05 -0.07 -0.04 2.99 2.93 1mphA6 LYS 17 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1mphA6 ALA 18 H -0.23 0.69 0.17 -0.55 8.40 8.49 1mphA6 ALA 18 HA -0.19 0.11 0.72 -0.75 4.34 4.23 1mphA6 ALA 18 HB3 -0.56 -0.04 -0.14 -0.04 1.41 0.63 1mphA6 SER 19 H -0.10 0.10 0.06 -0.55 8.46 7.98 1mphA6 SER 19 HA -0.05 0.24 0.50 -0.75 4.49 4.42 1mphA6 SER 19 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1mphA6 SER 19 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 1mphA6 SER 20 H 0.53 0.06 0.02 -0.55 8.46 8.53 1mphA6 SER 20 HA 0.04 0.19 0.70 -0.75 4.49 4.66 1mphA6 SER 20 HB2 0.09 -0.05 0.13 -0.04 3.95 4.08 1mphA6 SER 20 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94 1mphA6 ARG 21 H -0.16 0.01 0.03 -0.55 8.46 7.79 1mphA6 ARG 21 HA -0.20 0.12 0.64 -0.75 4.34 4.15 1mphA6 ARG 21 HB2 -1.02 -0.08 0.14 -0.04 1.90 0.90 1mphA6 ARG 21 HB3 -0.28 -0.01 0.15 -0.04 1.80 1.62 1mphA6 ARG 21 HG2 -0.46 0.11 -0.01 -0.04 1.67 1.27 1mphA6 ARG 21 HG3 -0.39 -0.01 -0.00 -0.04 1.67 1.22 1mphA6 ARG 21 HD2 -0.28 -0.02 -0.03 -0.04 3.22 2.85 1mphA6 ARG 21 HD3 -0.41 0.04 -0.04 -0.04 3.22 2.76 1mphA6 SER 22 H -0.03 0.24 0.12 -0.55 8.46 8.24 1mphA6 SER 22 HA -0.02 0.06 0.36 -0.75 4.49 4.13 1mphA6 SER 22 HB2 0.09 0.04 -0.04 -0.04 3.95 4.00 1mphA6 SER 22 HB3 0.09 -0.04 0.11 -0.04 3.93 4.04 1mphA6 TRP 23 H 0.18 0.07 0.11 -0.55 7.97 7.78 1mphA6 TRP 23 HA -0.03 0.19 0.36 -0.75 4.62 4.38 1mphA6 TRP 23 HB2 0.02 -0.03 0.17 -0.04 3.23 3.35 1mphA6 TRP 23 HB3 0.00 -0.02 -0.02 -0.04 3.23 3.14 1mphA6 TRP 23 HD1 0.01 -0.00 0.02 -0.04 7.22 7.21 1mphA6 TRP 23 HE1 0.12 0.04 -0.08 -0.04 10.20 10.24 1mphA6 TRP 23 HE3 -0.10 -0.01 -0.27 -0.04 7.59 7.17 1mphA6 TRP 23 HZ2 0.27 -0.01 -0.16 -0.04 7.44 7.49 1mphA6 TRP 23 HZ3 -0.16 0.14 -0.42 -0.04 7.13 6.65 1mphA6 TRP 23 HH2 -0.11 -0.08 -0.43 -0.04 7.19 6.53 1mphA6 HIS 24 H -0.08 0.64 0.44 -0.55 8.41 8.86 1mphA6 HIS 24 HA 0.13 0.09 0.88 -0.75 4.63 4.97 1mphA6 HIS 24 HB2 0.10 0.00 -0.03 -0.04 3.26 3.29 1mphA6 HIS 24 HB3 0.06 0.01 -0.08 -0.04 3.20 3.15 1mphA6 HIS 24 HD2 0.07 -0.00 -0.18 -0.04 6.97 6.82 1mphA6 HIS 24 HE1 -0.25 -0.11 -0.16 -0.04 7.75 7.19 1mphA6 ASN 25 H 0.16 0.15 0.14 -0.55 8.53 8.44 1mphA6 ASN 25 HA 0.12 0.08 0.58 -0.75 4.76 4.78 1mphA6 ASN 25 HB2 0.05 -0.02 0.08 -0.04 2.88 2.96 1mphA6 ASN 25 HB3 0.06 0.00 0.18 -0.04 2.79 2.99 1mphA6 ASN 25 HD21 -0.14 0.00 -0.01 -0.04 7.03 6.84 1mphA6 ASN 25 HD22 -0.31 -0.04 -0.05 -0.04 7.74 7.29 1mphA6 VAL 26 H 0.17 0.74 0.48 -0.55 8.24 9.08 1mphA6 VAL 26 HA 0.23 0.19 0.94 -0.75 4.13 4.74 1mphA6 VAL 26 HB 0.19 -0.02 -0.12 -0.04 2.12 2.13 1mphA6 VAL 26 HG13 0.19 0.04 -0.15 -0.04 0.97 1.00 1mphA6 VAL 26 HG23 0.20 0.01 0.03 -0.04 0.95 1.15 1mphA6 TYR 27 H 0.22 0.68 0.25 -0.55 8.29 8.89 1mphA6 TYR 27 HA -0.17 0.11 0.84 -0.75 4.56 4.59 1mphA6 TYR 27 HB2 -0.30 0.02 -0.46 -0.04 3.06 2.28 1mphA6 TYR 27 HB3 -0.01 -0.10 -0.24 -0.04 2.98 2.59 1mphA6 TYR 27 HD2 -1.14 0.02 -0.29 -0.04 7.15 5.70 1mphA6 TYR 27 HE2 -0.24 0.02 -0.12 -0.04 6.85 6.47 1mphA6 CYS 28 H -0.29 0.64 0.37 -0.55 8.50 8.66 1mphA6 CYS 28 HA 0.01 0.28 0.98 -0.75 4.58 5.10 1mphA6 CYS 28 HB2 -0.29 -0.02 -0.01 -0.04 2.97 2.61 1mphA6 CYS 28 HB3 -0.19 0.02 -0.09 -0.04 2.97 2.67 1mphA6 VAL 29 H -0.03 0.49 0.29 -0.55 8.24 8.44 1mphA6 VAL 29 HA 0.09 0.18 0.96 -0.75 4.13 4.60 1mphA6 VAL 29 HB 0.21 -0.04 0.14 -0.04 2.12 2.39 1mphA6 VAL 29 HG13 0.07 0.03 -0.11 -0.04 0.97 0.91 1mphA6 VAL 29 HG23 0.27 -0.01 -0.23 -0.04 0.95 0.95 1mphA6 ILE 30 H 0.05 0.59 0.26 -0.55 8.25 8.59 1mphA6 ILE 30 HA 0.01 0.08 0.87 -0.75 4.18 4.38 1mphA6 ILE 30 HB -0.02 0.04 0.11 -0.04 1.89 1.98 1mphA6 ILE 30 HG12 0.20 -0.06 -0.13 -0.04 1.49 1.46 1mphA6 ILE 30 HG13 0.16 0.16 0.01 -0.04 1.21 1.50 1mphA6 ILE 30 HG23 0.01 0.01 -0.02 -0.04 0.93 0.90 1mphA6 ILE 30 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.75 1mphA6 ASN 31 H -0.00 0.72 0.42 -0.55 8.53 9.12 1mphA6 ASN 31 HA -0.00 0.15 0.72 -0.75 4.76 4.88 1mphA6 ASN 31 HB2 0.01 0.01 -0.32 -0.04 2.88 2.55 1mphA6 ASN 31 HB3 0.00 -0.03 -0.23 -0.04 2.79 2.50 1mphA6 ASN 31 HD21 0.01 0.09 -0.03 -0.04 7.03 7.05 1mphA6 ASN 31 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1mphA6 ASN 32 H 0.00 0.14 0.10 -0.55 8.53 8.22 1mphA6 ASN 32 HA -0.00 0.06 0.47 -0.75 4.76 4.53 1mphA6 ASN 32 HB2 -0.00 0.02 0.15 -0.04 2.88 3.01 1mphA6 ASN 32 HB3 0.00 -0.01 0.19 -0.04 2.79 2.93 1mphA6 ASN 32 HD21 -0.00 0.02 0.06 -0.04 7.03 7.06 1mphA6 ASN 32 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1mphA6 GLN 33 H 0.01 0.21 0.38 -0.55 8.47 8.51 1mphA6 GLN 33 HA 0.01 0.18 0.40 -0.75 4.36 4.19 1mphA6 GLN 33 HB2 0.01 0.15 -0.01 -0.04 2.15 2.26 1mphA6 GLN 33 HB3 0.02 -0.07 0.12 -0.04 2.02 2.05 1mphA6 GLN 33 HG2 0.01 -0.03 0.10 -0.04 2.40 2.44 1mphA6 GLN 33 HG3 0.01 -0.01 -0.17 -0.04 2.39 2.17 1mphA6 GLN 33 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1mphA6 GLN 33 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1mphA6 GLU 34 H 0.00 0.48 -0.44 -0.55 8.60 8.10 1mphA6 GLU 34 HA 0.00 -0.15 0.76 -0.75 4.29 4.15 1mphA6 GLU 34 HB2 0.00 -0.03 -0.26 -0.04 2.09 1.77 1mphA6 GLU 34 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 1mphA6 GLU 34 HG2 0.02 -0.06 0.17 -0.04 2.34 2.42 1mphA6 GLU 34 HG3 0.01 0.11 -0.39 -0.04 2.34 2.04 1mphA6 MET 35 H -0.05 0.54 0.35 -0.55 8.47 8.77 1mphA6 MET 35 HA -0.07 0.21 0.75 -0.75 4.52 4.66 1mphA6 MET 35 HB2 -0.25 0.04 0.04 -0.04 2.15 1.94 1mphA6 MET 35 HB3 -0.09 0.03 -0.13 -0.04 2.03 1.80 1mphA6 MET 35 HG2 -0.09 -0.04 -0.19 -0.04 2.63 2.27 1mphA6 MET 35 HG3 -0.44 0.01 -0.27 -0.04 2.56 1.82 1mphA6 MET 35 HE3 -0.48 0.01 -0.20 -0.04 2.10 1.39 1mphA6 GLY 36 H -0.14 0.62 0.36 -0.55 8.43 8.72 1mphA6 GLY 36 HA2 -0.25 0.28 1.03 -0.51 4.01 4.56 1mphA6 GLY 36 HA3 -0.09 -0.01 0.27 -0.51 4.01 3.68 1mphA6 PHE 37 H -0.20 0.77 0.34 -0.55 8.34 8.69 1mphA6 PHE 37 HA 0.01 0.21 0.99 -0.75 4.62 5.07 1mphA6 PHE 37 HB2 -0.01 0.14 0.24 -0.04 3.15 3.48 1mphA6 PHE 37 HB3 0.09 -0.05 0.02 -0.04 3.06 3.08 1mphA6 PHE 37 HD2 -0.00 0.14 -0.10 -0.04 7.28 7.28 1mphA6 PHE 37 HE2 0.03 -0.04 -0.19 -0.04 7.38 7.15 1mphA6 PHE 37 HZ 0.03 -0.04 -0.18 -0.04 7.32 7.09 1mphA6 TYR 38 H 0.29 0.84 0.37 -0.55 8.29 9.24 1mphA6 TYR 38 HA 0.12 0.20 0.85 -0.75 4.56 4.98 1mphA6 TYR 38 HB2 0.09 0.03 -0.08 -0.04 3.06 3.06 1mphA6 TYR 38 HB3 -0.03 -0.28 0.02 -0.04 2.98 2.65 1mphA6 TYR 38 HD2 0.10 0.07 -0.18 -0.04 7.15 7.11 1mphA6 TYR 38 HE2 0.04 -0.00 -0.18 -0.04 6.85 6.67 1mphA6 LYS 39 H 0.02 0.13 0.17 -0.55 8.42 8.19 1mphA6 LYS 39 HA -0.42 0.18 0.62 -0.75 4.32 3.96 1mphA6 LYS 39 HB2 -0.21 0.06 0.11 -0.04 1.87 1.79 1mphA6 LYS 39 HB3 -0.03 -0.11 0.12 -0.04 1.79 1.73 1mphA6 LYS 39 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.43 1mphA6 LYS 39 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 1mphA6 LYS 39 HD2 -0.34 0.03 0.06 -0.04 1.69 1.39 1mphA6 LYS 39 HD3 0.15 0.00 0.02 -0.04 1.68 1.81 1mphA6 LYS 39 HE2 0.06 0.08 0.09 -0.04 2.99 3.19 1mphA6 LYS 39 HE3 0.14 0.01 0.03 -0.04 2.99 3.13 1mphA6 ASP 40 H -0.10 0.06 0.09 -0.55 8.40 7.90 1mphA6 ASP 40 HA -0.29 0.24 0.43 -0.75 4.63 4.25 1mphA6 ASP 40 HB2 0.17 -0.01 0.19 -0.04 2.71 3.01 1mphA6 ASP 40 HB3 0.17 0.22 -0.22 -0.04 2.70 2.83 1mphA6 ALA 41 H -0.46 0.23 0.13 -0.55 8.40 7.75 1mphA6 ALA 41 HA -1.10 0.18 0.40 -0.75 4.34 3.06 1mphA6 ALA 41 HB3 -0.16 0.05 0.08 -0.04 1.41 1.33 1mphA6 LYS 42 H -0.19 0.08 -0.08 -0.55 8.42 7.68 1mphA6 LYS 42 HA -0.12 0.16 0.43 -0.75 4.32 4.04 1mphA6 LYS 42 HB2 -0.06 -0.05 0.05 -0.04 1.87 1.77 1mphA6 LYS 42 HB3 -0.05 0.10 -0.00 -0.04 1.79 1.79 1mphA6 LYS 42 HG2 -0.06 -0.09 0.04 -0.04 1.46 1.31 1mphA6 LYS 42 HG3 -0.02 0.06 0.02 -0.04 1.46 1.47 1mphA6 LYS 42 HD2 -0.05 0.01 0.03 -0.04 1.69 1.64 1mphA6 LYS 42 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1mphA6 LYS 42 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1mphA6 LYS 42 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1mphA6 SER 43 H -0.17 -0.01 -0.30 -0.55 8.46 7.43 1mphA6 SER 43 HA -0.04 0.12 0.39 -0.75 4.49 4.21 1mphA6 SER 43 HB2 -0.04 -0.09 0.17 -0.04 3.95 3.95 1mphA6 SER 43 HB3 0.12 0.17 0.13 -0.04 3.93 4.31 1mphA6 ALA 44 H -0.41 0.22 -0.37 -0.55 8.40 7.30 1mphA6 ALA 44 HA -1.70 0.12 0.42 -0.75 4.34 2.43 1mphA6 ALA 44 HB3 -0.37 0.02 0.00 -0.04 1.41 1.02 1mphA6 ALA 45 H -0.26 0.44 -0.10 -0.55 8.40 7.93 1mphA6 ALA 45 HA -0.12 0.06 0.40 -0.75 4.34 3.92 1mphA6 ALA 45 HB3 -0.10 -0.01 0.10 -0.04 1.41 1.36 1mphA6 SER 46 H -0.12 0.54 -0.04 -0.55 8.46 8.29 1mphA6 SER 46 HA -0.04 0.05 0.42 -0.75 4.49 4.17 1mphA6 SER 46 HB2 -0.04 -0.04 -0.01 -0.04 3.95 3.82 1mphA6 SER 46 HB3 -0.02 -0.02 0.00 -0.04 3.93 3.85 1mphA6 GLY 47 H -0.14 0.11 -0.53 -0.55 8.43 7.33 1mphA6 GLY 47 HA2 -0.02 0.06 0.24 -0.51 4.01 3.77 1mphA6 GLY 47 HA3 0.02 0.08 0.51 -0.51 4.01 4.11 1mphA6 ILE 48 H 0.08 0.54 0.19 -0.55 8.25 8.51 1mphA6 ILE 48 HA 0.10 0.20 0.66 -0.75 4.18 4.39 1mphA6 ILE 48 HB 0.14 -0.16 0.09 -0.04 1.89 1.93 1mphA6 ILE 48 HG12 0.04 0.11 -0.18 -0.04 1.49 1.41 1mphA6 ILE 48 HG13 0.02 0.00 0.02 -0.04 1.21 1.21 1mphA6 ILE 48 HG23 0.08 0.02 -0.09 -0.04 0.93 0.90 1mphA6 ILE 48 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 1mphA6 PRO 49 HA 0.10 0.07 0.41 -0.51 4.44 4.52 1mphA6 PRO 49 HB2 0.04 0.08 0.06 -0.04 2.28 2.42 1mphA6 PRO 49 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1mphA6 PRO 49 HG2 0.04 -0.03 0.15 -0.04 2.03 2.15 1mphA6 PRO 49 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 1mphA6 PRO 49 HD2 0.07 0.01 0.19 -0.04 3.68 3.92 1mphA6 PRO 49 HD3 0.08 0.29 0.24 -0.04 3.65 4.22 1mphA6 TYR 50 H 0.15 0.29 0.26 -0.55 8.29 8.44 1mphA6 TYR 50 HA 0.04 -0.01 0.64 -0.75 4.56 4.47 1mphA6 TYR 50 HB2 0.12 -0.15 0.09 -0.04 3.06 3.09 1mphA6 TYR 50 HB3 0.05 0.27 0.13 -0.04 2.98 3.39 1mphA6 TYR 50 HD2 0.10 0.04 -0.15 -0.04 7.15 7.10 1mphA6 TYR 50 HE2 0.11 0.00 -0.08 -0.04 6.85 6.84 1mphA6 HIS 51 H -0.32 0.10 0.11 -0.55 8.41 7.76 1mphA6 HIS 51 HA -0.24 0.00 0.27 -0.75 4.63 3.91 1mphA6 HIS 51 HB2 -0.44 0.17 -0.49 -0.04 3.26 2.46 1mphA6 HIS 51 HB3 -0.20 -0.15 0.09 -0.04 3.20 2.89 1mphA6 HIS 51 HD2 -0.93 0.02 -0.11 -0.04 6.97 5.90 1mphA6 HIS 51 HE1 -0.17 0.00 0.00 -0.04 7.75 7.54 1mphA6 SER 52 H 0.10 0.06 0.09 -0.55 8.46 8.17 1mphA6 SER 52 HA 0.00 0.14 0.54 -0.75 4.49 4.42 1mphA6 SER 52 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 1mphA6 SER 52 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 1mphA6 GLU 53 H -0.01 0.00 -0.02 -0.55 8.60 8.03 1mphA6 GLU 53 HA 0.04 0.15 0.62 -0.75 4.29 4.34 1mphA6 GLU 53 HB2 0.05 0.07 0.04 -0.04 2.09 2.21 1mphA6 GLU 53 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1mphA6 GLU 53 HG2 -0.09 0.05 0.09 -0.04 2.34 2.35 1mphA6 GLU 53 HG3 -0.10 0.01 0.03 -0.04 2.34 2.24 1mphA6 VAL 54 H 0.04 0.34 -0.06 -0.55 8.24 8.01 1mphA6 VAL 54 HA 0.09 0.17 0.61 -0.75 4.13 4.25 1mphA6 VAL 54 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 1mphA6 VAL 54 HG13 -0.16 -0.04 0.12 -0.04 0.97 0.85 1mphA6 VAL 54 HG23 0.03 0.03 -0.19 -0.04 0.95 0.79 1mphA6 PRO 55 HA -0.04 0.22 0.82 -0.51 4.44 4.93 1mphA6 PRO 55 HB2 0.02 0.01 -0.04 -0.04 2.28 2.22 1mphA6 PRO 55 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1mphA6 PRO 55 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 1mphA6 PRO 55 HG3 0.02 0.04 0.06 -0.04 2.03 2.12 1mphA6 PRO 55 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 1mphA6 PRO 55 HD3 0.02 0.08 0.25 -0.04 3.65 3.97 1mphA6 VAL 56 H -0.03 0.65 0.36 -0.55 8.24 8.67 1mphA6 VAL 56 HA 0.07 0.10 0.74 -0.75 4.13 4.29 1mphA6 VAL 56 HB 0.18 0.06 -0.26 -0.04 2.12 2.06 1mphA6 VAL 56 HG13 0.13 -0.01 -0.31 -0.04 0.97 0.74 1mphA6 VAL 56 HG23 0.18 0.00 -0.03 -0.04 0.95 1.06 1mphA6 SER 57 H 0.07 0.14 0.13 -0.55 8.46 8.26 1mphA6 SER 57 HA 0.03 0.17 0.75 -0.75 4.49 4.69 1mphA6 SER 57 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 1mphA6 SER 57 HB3 0.06 -0.05 0.22 -0.04 3.93 4.11 1mphA6 LEU 58 H 0.03 0.39 0.07 -0.55 8.37 8.31 1mphA6 LEU 58 HA 0.06 0.12 0.57 -0.75 4.35 4.34 1mphA6 LEU 58 HB2 0.02 -0.01 -0.24 -0.04 1.64 1.36 1mphA6 LEU 58 HB3 0.02 -0.06 -0.17 -0.04 1.64 1.39 1mphA6 LEU 58 HG 0.05 -0.00 0.01 -0.04 1.64 1.65 1mphA6 LEU 58 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 1mphA6 LEU 58 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1mphA6 LYS 59 H 0.05 0.27 -0.55 -0.55 8.42 7.63 1mphA6 LYS 59 HA 0.03 0.14 0.88 -0.75 4.32 4.62 1mphA6 LYS 59 HB2 0.03 0.00 0.03 -0.04 1.87 1.89 1mphA6 LYS 59 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 1mphA6 LYS 59 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 1mphA6 LYS 59 HG3 0.02 0.04 0.09 -0.04 1.46 1.57 1mphA6 LYS 59 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 1mphA6 LYS 59 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1mphA6 LYS 59 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1mphA6 LYS 59 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1mphA6 GLU 60 H 0.03 0.22 0.14 -0.55 8.60 8.45 1mphA6 GLU 60 HA 0.03 0.07 0.29 -0.75 4.29 3.92 1mphA6 GLU 60 HB2 0.03 0.10 0.19 -0.04 2.09 2.37 1mphA6 GLU 60 HB3 0.02 0.02 0.17 -0.04 1.99 2.16 1mphA6 GLU 60 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1mphA6 GLU 60 HG3 0.03 -0.14 -0.32 -0.04 2.34 1.86 1mphA6 ALA 61 H 0.04 0.07 -0.33 -0.55 8.40 7.64 1mphA6 ALA 61 HA 0.07 0.20 0.46 -0.75 4.34 4.32 1mphA6 ALA 61 HB3 0.08 -0.02 -0.16 -0.04 1.41 1.27 1mphA6 ILE 62 H 0.05 0.74 0.31 -0.55 8.25 8.81 1mphA6 ILE 62 HA 0.03 0.09 0.72 -0.75 4.18 4.28 1mphA6 ILE 62 HB 0.01 -0.10 0.12 -0.04 1.89 1.88 1mphA6 ILE 62 HG12 0.02 -0.00 -0.14 -0.04 1.49 1.32 1mphA6 ILE 62 HG13 0.02 0.22 0.08 -0.04 1.21 1.48 1mphA6 ILE 62 HG23 0.00 0.00 0.00 -0.04 0.93 0.90 1mphA6 ILE 62 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 1mphA6 CYS 63 H 0.05 0.18 0.18 -0.55 8.50 8.36 1mphA6 CYS 63 HA 0.13 0.31 0.93 -0.75 4.58 5.20 1mphA6 CYS 63 HB2 0.07 0.04 0.00 -0.04 2.97 3.04 1mphA6 CYS 63 HB3 0.07 -0.06 -0.04 -0.04 2.97 2.90 1mphA6 GLU 64 H 0.16 0.58 0.30 -0.55 8.60 9.10 1mphA6 GLU 64 HA 0.05 0.11 0.64 -0.75 4.29 4.35 1mphA6 GLU 64 HB2 0.03 0.00 -0.29 -0.04 2.09 1.79 1mphA6 GLU 64 HB3 0.03 -0.04 -0.09 -0.04 1.99 1.86 1mphA6 GLU 64 HG2 0.02 -0.04 0.12 -0.04 2.34 2.40 1mphA6 GLU 64 HG3 0.01 0.11 0.11 -0.04 2.34 2.53 1mphA6 VAL 65 H 0.05 0.17 0.18 -0.55 8.24 8.08 1mphA6 VAL 65 HA 0.15 0.19 0.89 -0.75 4.13 4.60 1mphA6 VAL 65 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1mphA6 VAL 65 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 1mphA6 VAL 65 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1mphA6 ALA 66 H 0.10 0.68 0.22 -0.55 8.40 8.85 1mphA6 ALA 66 HA 0.04 0.07 0.63 -0.75 4.34 4.33 1mphA6 ALA 66 HB3 0.03 -0.00 -0.24 -0.04 1.41 1.15 1mphA6 LEU 67 H 0.01 0.17 0.02 -0.55 8.37 8.02 1mphA6 LEU 67 HA -0.09 0.13 0.65 -0.75 4.35 4.29 1mphA6 LEU 67 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 1mphA6 LEU 67 HB3 -0.07 0.04 0.02 -0.04 1.64 1.59 1mphA6 LEU 67 HG -0.16 -0.04 -0.02 -0.04 1.64 1.37 1mphA6 LEU 67 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.82 1mphA6 LEU 67 HD23 -0.67 0.02 0.03 -0.04 0.89 0.22 1mphA6 ASP 68 H 0.05 0.05 -0.20 -0.55 8.40 7.75 1mphA6 ASP 68 HA 0.04 0.21 0.81 -0.75 4.63 4.93 1mphA6 ASP 68 HB2 0.02 0.02 -0.08 -0.04 2.71 2.63 1mphA6 ASP 68 HB3 0.04 0.01 0.18 -0.04 2.70 2.89 1mphA6 TYR 69 H 0.14 0.31 -0.29 -0.55 8.29 7.90 1mphA6 TYR 69 HA 0.04 0.18 0.79 -0.75 4.56 4.82 1mphA6 TYR 69 HB2 0.07 -0.03 -0.16 -0.04 3.06 2.90 1mphA6 TYR 69 HB3 0.08 0.04 -0.01 -0.04 2.98 3.04 1mphA6 TYR 69 HD2 0.22 -0.00 -0.08 -0.04 7.15 7.24 1mphA6 TYR 69 HE2 0.28 0.00 -0.11 -0.04 6.85 6.99 1mphA6 LYS 70 H -0.03 0.21 -0.17 -0.55 8.42 7.88 1mphA6 LYS 70 HA -0.09 0.01 0.25 -0.75 4.32 3.73 1mphA6 LYS 70 HB2 -0.38 0.19 0.06 -0.04 1.87 1.69 1mphA6 LYS 70 HB3 -0.16 0.01 0.11 -0.04 1.79 1.71 1mphA6 LYS 70 HG2 -0.19 -0.07 -0.12 -0.04 1.46 1.04 1mphA6 LYS 70 HG3 -0.58 0.04 -0.22 -0.04 1.46 0.65 1mphA6 LYS 70 HD2 -0.10 0.02 -0.03 -0.04 1.69 1.54 1mphA6 LYS 70 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 1mphA6 LYS 70 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 1mphA6 LYS 70 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 1mphA6 LYS 71 H -0.04 -0.02 -0.16 -0.55 8.42 7.65 1mphA6 LYS 71 HA -0.03 -0.00 0.31 -0.75 4.32 3.84 1mphA6 LYS 71 HB2 -0.04 -0.08 -0.18 -0.04 1.87 1.53 1mphA6 LYS 71 HB3 -0.06 0.13 0.20 -0.04 1.79 2.03 1mphA6 LYS 71 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.38 1mphA6 LYS 71 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.36 1mphA6 LYS 71 HD2 -0.01 0.05 0.01 -0.04 1.69 1.69 1mphA6 LYS 71 HD3 -0.02 -0.06 0.02 -0.04 1.68 1.59 1mphA6 LYS 71 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1mphA6 LYS 71 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1mphA6 LYS 72 H -0.02 0.09 0.01 -0.55 8.42 7.94 1mphA6 LYS 72 HA -0.12 0.14 0.60 -0.75 4.32 4.19 1mphA6 LYS 72 HB2 -0.02 -0.06 -0.18 -0.04 1.87 1.57 1mphA6 LYS 72 HB3 -0.19 -0.16 0.01 -0.04 1.79 1.41 1mphA6 LYS 72 HG2 -0.26 0.15 -0.03 -0.04 1.46 1.28 1mphA6 LYS 72 HG3 -0.18 0.25 -0.43 -0.04 1.46 1.05 1mphA6 LYS 72 HD2 -0.67 0.02 -0.08 -0.04 1.69 0.92 1mphA6 LYS 72 HD3 -0.49 -0.06 -0.11 -0.04 1.68 0.98 1mphA6 LYS 72 HE2 -1.56 -0.05 -0.08 -0.04 2.99 1.26 1mphA6 LYS 72 HE3 -0.54 -0.07 -0.00 -0.04 2.99 2.34 1mphA6 LYS 73 H -0.10 0.09 0.01 -0.55 8.42 7.87 1mphA6 LYS 73 HA 0.07 0.15 0.60 -0.75 4.32 4.39 1mphA6 LYS 73 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 1mphA6 LYS 73 HB3 0.06 -0.01 0.19 -0.04 1.79 1.99 1mphA6 LYS 73 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 1mphA6 LYS 73 HG3 -0.08 -0.04 0.03 -0.04 1.46 1.33 1mphA6 LYS 73 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1mphA6 LYS 73 HD3 -0.03 0.06 0.03 -0.04 1.68 1.70 1mphA6 LYS 73 HE2 -0.01 -0.02 0.11 -0.04 2.99 3.03 1mphA6 LYS 73 HE3 0.00 0.05 0.13 -0.04 2.99 3.13 1mphA6 HIS 74 H 0.22 0.19 0.07 -0.55 8.41 8.35 1mphA6 HIS 74 HA 0.09 0.14 0.68 -0.75 4.63 4.78 1mphA6 HIS 74 HB2 0.10 0.00 0.05 -0.04 3.26 3.38 1mphA6 HIS 74 HB3 0.15 -0.00 0.04 -0.04 3.20 3.34 1mphA6 HIS 74 HD2 0.04 -0.01 -0.15 -0.04 6.97 6.80 1mphA6 HIS 74 HE1 0.04 0.00 0.02 -0.04 7.75 7.76 1mphA6 VAL 75 H 0.10 0.48 0.27 -0.55 8.24 8.54 1mphA6 VAL 75 HA 0.13 0.20 0.97 -0.75 4.13 4.68 1mphA6 VAL 75 HB 0.13 0.15 0.05 -0.04 2.12 2.41 1mphA6 VAL 75 HG13 0.19 0.00 -0.23 -0.04 0.97 0.89 1mphA6 VAL 75 HG23 0.05 -0.03 -0.29 -0.04 0.95 0.64 1mphA6 PHE 76 H -0.19 0.69 0.37 -0.55 8.34 8.65 1mphA6 PHE 76 HA 0.06 -0.04 0.80 -0.75 4.62 4.68 1mphA6 PHE 76 HB2 0.09 0.18 0.17 -0.04 3.15 3.56 1mphA6 PHE 76 HB3 0.10 -0.08 -0.09 -0.04 3.06 2.94 1mphA6 PHE 76 HD2 0.14 0.05 -0.20 -0.04 7.28 7.22 1mphA6 PHE 76 HE2 -0.01 -0.04 -0.20 -0.04 7.38 7.09 1mphA6 PHE 76 HZ -0.38 -0.01 -0.17 -0.04 7.32 6.72 1mphA6 LYS 77 H 0.16 0.49 0.19 -0.55 8.42 8.70 1mphA6 LYS 77 HA -0.01 0.14 0.72 -0.75 4.32 4.42 1mphA6 LYS 77 HB2 0.04 -0.05 0.01 -0.04 1.87 1.83 1mphA6 LYS 77 HB3 0.00 0.01 -0.06 -0.04 1.79 1.70 1mphA6 LYS 77 HG2 -0.10 -0.02 -0.18 -0.04 1.46 1.11 1mphA6 LYS 77 HG3 -0.04 0.01 -0.16 -0.04 1.46 1.23 1mphA6 LYS 77 HD2 -0.08 0.02 -0.11 -0.04 1.69 1.48 1mphA6 LYS 77 HD3 -0.11 -0.01 -0.14 -0.04 1.68 1.38 1mphA6 LYS 77 HE2 -0.20 -0.01 -0.13 -0.04 2.99 2.60 1mphA6 LYS 77 HE3 -0.09 0.01 -0.10 -0.04 2.99 2.77 1mphA6 LEU 78 H 0.10 0.29 0.21 -0.55 8.37 8.42 1mphA6 LEU 78 HA 0.19 0.28 0.82 -0.75 4.35 4.89 1mphA6 LEU 78 HB2 0.46 0.02 -0.15 -0.04 1.64 1.93 1mphA6 LEU 78 HB3 0.40 -0.09 0.08 -0.04 1.64 1.99 1mphA6 LEU 78 HG 0.33 0.01 -0.11 -0.04 1.64 1.83 1mphA6 LEU 78 HD13 0.14 -0.02 -0.16 -0.04 0.93 0.86 1mphA6 LEU 78 HD23 0.16 0.01 -0.28 -0.04 0.89 0.74 1mphA6 ARG 79 H 0.09 0.87 0.26 -0.55 8.46 9.12 1mphA6 ARG 79 HA 0.07 0.02 1.02 -0.75 4.34 4.70 1mphA6 ARG 79 HB2 -0.03 -0.10 0.04 -0.04 1.90 1.76 1mphA6 ARG 79 HB3 -0.00 0.02 0.18 -0.04 1.80 1.96 1mphA6 ARG 79 HG2 0.00 0.28 -0.12 -0.04 1.67 1.79 1mphA6 ARG 79 HG3 -0.05 -0.11 -0.03 -0.04 1.67 1.44 1mphA6 ARG 79 HD2 -0.18 -0.06 -0.04 -0.04 3.22 2.89 1mphA6 ARG 79 HD3 -0.11 0.07 -0.04 -0.04 3.22 3.10 1mphA6 LEU 80 H 0.12 0.48 0.36 -0.55 8.37 8.79 1mphA6 LEU 80 HA 0.11 0.09 0.40 -0.75 4.35 4.20 1mphA6 LEU 80 HB2 0.13 -0.15 0.21 -0.04 1.64 1.80 1mphA6 LEU 80 HB3 0.12 -0.05 0.18 -0.04 1.64 1.85 1mphA6 LEU 80 HG 0.26 0.08 0.05 -0.04 1.64 1.98 1mphA6 LEU 80 HD13 0.26 -0.03 0.01 -0.04 0.93 1.12 1mphA6 LEU 80 HD23 0.17 0.04 -0.08 -0.04 0.89 0.97 1mphA6 SER 81 H 0.08 0.17 0.11 -0.55 8.46 8.27 1mphA6 SER 81 HA 0.05 0.20 0.42 -0.75 4.49 4.40 1mphA6 SER 81 HB2 0.05 -0.04 0.01 -0.04 3.95 3.92 1mphA6 SER 81 HB3 0.04 0.01 0.11 -0.04 3.93 4.05 1mphA6 ASP 82 H 0.08 -0.01 -0.31 -0.55 8.40 7.61 1mphA6 ASP 82 HA 0.12 0.09 0.30 -0.75 4.63 4.38 1mphA6 ASP 82 HB2 0.06 0.25 -0.01 -0.04 2.71 2.97 1mphA6 ASP 82 HB3 0.06 -0.06 0.02 -0.04 2.70 2.68 1mphA6 GLY 83 H 0.16 0.18 -0.08 -0.55 8.43 8.13 1mphA6 GLY 83 HA2 0.00 0.13 0.51 -0.51 4.01 4.14 1mphA6 GLY 83 HA3 0.05 0.02 0.32 -0.51 4.01 3.89 1mphA6 ASN 84 H 0.10 0.14 0.21 -0.55 8.53 8.43 1mphA6 ASN 84 HA -0.05 0.21 1.01 -0.75 4.76 5.17 1mphA6 ASN 84 HB2 0.13 -0.04 0.03 -0.04 2.88 2.96 1mphA6 ASN 84 HB3 -0.51 0.06 0.06 -0.04 2.79 2.36 1mphA6 ASN 84 HD21 -0.08 -0.01 0.02 -0.04 7.03 6.92 1mphA6 ASN 84 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1mphA6 GLU 85 H -0.24 0.62 0.47 -0.55 8.60 8.91 1mphA6 GLU 85 HA -0.00 0.26 1.09 -0.75 4.29 4.88 1mphA6 GLU 85 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 1mphA6 GLU 85 HB3 0.19 0.03 0.11 -0.04 1.99 2.27 1mphA6 GLU 85 HG2 -0.06 -0.34 0.00 -0.04 2.34 1.90 1mphA6 GLU 85 HG3 -0.07 0.07 -0.26 -0.04 2.34 2.04 1mphA6 TYR 86 H 0.09 0.74 0.37 -0.55 8.29 8.94 1mphA6 TYR 86 HA -0.21 0.17 1.10 -0.75 4.56 4.86 1mphA6 TYR 86 HB2 0.04 0.03 0.02 -0.04 3.06 3.10 1mphA6 TYR 86 HB3 -0.64 0.04 -0.04 -0.04 2.98 2.30 1mphA6 TYR 86 HD2 -0.05 0.04 -0.20 -0.04 7.15 6.89 1mphA6 TYR 86 HE2 -0.03 -0.03 -0.11 -0.04 6.85 6.64 1mphA6 LEU 87 H -0.37 0.92 0.40 -0.55 8.37 8.77 1mphA6 LEU 87 HA -0.21 0.14 0.84 -0.75 4.35 4.37 1mphA6 LEU 87 HB2 -0.63 -0.02 0.07 -0.04 1.64 1.01 1mphA6 LEU 87 HB3 -0.14 -0.01 -0.08 -0.04 1.64 1.36 1mphA6 LEU 87 HG -0.31 0.00 -0.14 -0.04 1.64 1.16 1mphA6 LEU 87 HD13 -0.49 0.00 -0.15 -0.04 0.93 0.25 1mphA6 LEU 87 HD23 -0.22 -0.01 -0.24 -0.04 0.89 0.37 1mphA6 PHE 88 H -0.35 0.77 0.37 -0.55 8.34 8.58 1mphA6 PHE 88 HA -0.17 0.46 1.07 -0.75 4.62 5.22 1mphA6 PHE 88 HB2 -1.49 0.06 0.06 -0.04 3.15 1.74 1mphA6 PHE 88 HB3 -0.76 -0.05 -0.10 -0.04 3.06 2.12 1mphA6 PHE 88 HD2 -0.16 0.05 -0.20 -0.04 7.28 6.93 1mphA6 PHE 88 HE2 0.05 0.00 -0.18 -0.04 7.38 7.21 1mphA6 PHE 88 HZ 0.10 0.00 -0.17 -0.04 7.32 7.22 1mphA6 GLN 89 H 0.16 0.54 0.28 -0.55 8.47 8.91 1mphA6 GLN 89 HA 0.08 0.24 1.05 -0.75 4.36 4.97 1mphA6 GLN 89 HB2 -0.13 -0.01 -0.13 -0.04 2.15 1.84 1mphA6 GLN 89 HB3 -0.12 -0.01 0.05 -0.04 2.02 1.90 1mphA6 GLN 89 HG2 -0.05 -0.09 -0.30 -0.04 2.40 1.92 1mphA6 GLN 89 HG3 -0.00 0.17 -0.18 -0.04 2.39 2.33 1mphA6 GLN 89 HE21 -0.17 -0.02 -0.09 -0.04 6.97 6.64 1mphA6 GLN 89 HE22 -0.30 0.02 -0.05 -0.04 7.69 7.32 1mphA6 ALA 90 H 0.24 0.64 0.29 -0.55 8.40 9.03 1mphA6 ALA 90 HA 0.16 0.17 0.77 -0.75 4.34 4.69 1mphA6 ALA 90 HB3 0.33 -0.01 0.04 -0.04 1.41 1.73 1mphA6 LYS 91 H 0.17 0.14 0.19 -0.55 8.42 8.37 1mphA6 LYS 91 HA 0.05 0.16 0.59 -0.75 4.32 4.36 1mphA6 LYS 91 HB2 0.10 -0.06 0.18 -0.04 1.87 2.05 1mphA6 LYS 91 HB3 0.05 0.03 0.06 -0.04 1.79 1.88 1mphA6 LYS 91 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 1mphA6 LYS 91 HG3 0.07 0.03 -0.06 -0.04 1.46 1.46 1mphA6 LYS 91 HD2 0.16 0.03 -0.02 -0.04 1.69 1.82 1mphA6 LYS 91 HD3 0.19 -0.01 0.13 -0.04 1.68 1.95 1mphA6 LYS 91 HE2 0.11 -0.01 0.05 -0.04 2.99 3.10 1mphA6 LYS 91 HE3 0.19 -0.02 0.06 -0.04 2.99 3.18 1mphA6 ASP 92 H 0.10 0.04 0.12 -0.55 8.40 8.11 1mphA6 ASP 92 HA -0.05 0.29 0.90 -0.75 4.63 5.02 1mphA6 ASP 92 HB2 0.02 0.12 0.01 -0.04 2.71 2.82 1mphA6 ASP 92 HB3 0.03 -0.14 0.07 -0.04 2.70 2.61 1mphA6 ASP 93 H -0.15 0.25 0.18 -0.55 8.40 8.13 1mphA6 ASP 93 HA -0.24 0.13 0.43 -0.75 4.63 4.20 1mphA6 ASP 93 HB2 -0.38 0.08 0.14 -0.04 2.71 2.51 1mphA6 ASP 93 HB3 -0.09 -0.03 0.17 -0.04 2.70 2.72 1mphA6 GLU 94 H -0.02 0.11 -0.03 -0.55 8.60 8.11 1mphA6 GLU 94 HA 0.01 0.14 0.40 -0.75 4.29 4.08 1mphA6 GLU 94 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1mphA6 GLU 94 HB3 -0.02 0.09 0.03 -0.04 1.99 2.06 1mphA6 GLU 94 HG2 -0.00 0.05 0.03 -0.04 2.34 2.37 1mphA6 GLU 94 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.30 1mphA6 GLU 95 H 0.04 -0.02 -0.47 -0.55 8.60 7.60 1mphA6 GLU 95 HA -0.01 0.14 0.43 -0.75 4.29 4.09 1mphA6 GLU 95 HB2 0.10 -0.07 0.12 -0.04 2.09 2.19 1mphA6 GLU 95 HB3 0.22 0.04 0.12 -0.04 1.99 2.33 1mphA6 GLU 95 HG2 0.20 0.05 0.03 -0.04 2.34 2.58 1mphA6 GLU 95 HG3 0.09 0.05 0.05 -0.04 2.34 2.49 1mphA6 MET 96 H 0.15 0.46 -0.09 -0.55 8.47 8.44 1mphA6 MET 96 HA 0.26 0.04 0.34 -0.75 4.52 4.41 1mphA6 MET 96 HB2 0.27 0.03 0.12 -0.04 2.15 2.53 1mphA6 MET 96 HB3 0.23 0.10 0.13 -0.04 2.03 2.44 1mphA6 MET 96 HG2 0.09 -0.03 -0.11 -0.04 2.63 2.54 1mphA6 MET 96 HG3 0.44 0.13 -0.15 -0.04 2.56 2.94 1mphA6 MET 96 HE3 0.10 -0.00 -0.20 -0.04 2.10 1.95 1mphA6 ASN 97 H 0.07 0.43 -0.24 -0.55 8.53 8.23 1mphA6 ASN 97 HA -0.01 0.04 0.37 -0.75 4.76 4.41 1mphA6 ASN 97 HB2 0.04 0.07 0.11 -0.04 2.88 3.06 1mphA6 ASN 97 HB3 -0.01 0.08 0.04 -0.04 2.79 2.87 1mphA6 ASN 97 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.99 1mphA6 ASN 97 HD22 0.01 0.01 -0.02 -0.04 7.74 7.71 1mphA6 THR 98 H -0.03 0.38 -0.25 -0.55 8.28 7.83 1mphA6 THR 98 HA -0.11 0.02 0.39 -0.75 4.39 3.94 1mphA6 THR 98 HB -0.25 0.08 0.18 -0.04 4.32 4.30 1mphA6 THR 98 HG23 -0.31 -0.01 -0.05 -0.04 1.22 0.82 1mphA6 TRP 99 H 0.00 0.59 -0.16 -0.55 7.97 7.85 1mphA6 TRP 99 HA -0.12 0.05 0.35 -0.75 4.62 4.15 1mphA6 TRP 99 HB2 -0.33 0.08 0.11 -0.04 3.23 3.05 1mphA6 TRP 99 HB3 -0.28 0.00 -0.11 -0.04 3.23 2.81 1mphA6 TRP 99 HD1 0.05 -0.08 -0.31 -0.04 7.22 6.84 1mphA6 TRP 99 HE1 0.04 -0.07 -0.07 -0.04 10.20 10.06 1mphA6 TRP 99 HE3 -0.09 -0.01 -0.10 -0.04 7.59 7.35 1mphA6 TRP 99 HZ2 -0.10 -0.09 -0.32 -0.04 7.44 6.89 1mphA6 TRP 99 HZ3 -0.12 0.02 -0.20 -0.04 7.13 6.78 1mphA6 TRP 99 HH2 -0.16 0.13 -0.22 -0.04 7.19 6.89 1mphA6 ILE 100 H -0.19 0.55 -0.09 -0.55 8.25 7.97 1mphA6 ILE 100 HA -0.16 0.04 0.34 -0.75 4.18 3.64 1mphA6 ILE 100 HB -0.12 0.07 0.11 -0.04 1.89 1.91 1mphA6 ILE 100 HG12 -0.37 -0.00 -0.02 -0.04 1.49 1.06 1mphA6 ILE 100 HG13 -0.77 0.12 0.05 -0.04 1.21 0.58 1mphA6 ILE 100 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1mphA6 ILE 100 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.65 1mphA6 GLN 101 H -0.07 0.52 -0.26 -0.55 8.47 8.13 1mphA6 GLN 101 HA -0.03 0.01 0.39 -0.75 4.36 3.98 1mphA6 GLN 101 HB2 -0.07 0.09 0.16 -0.04 2.15 2.30 1mphA6 GLN 101 HB3 -0.05 -0.03 -0.02 -0.04 2.02 1.87 1mphA6 GLN 101 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.29 1mphA6 GLN 101 HG3 -0.04 -0.05 -0.04 -0.04 2.39 2.22 1mphA6 GLN 101 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.85 1mphA6 GLN 101 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 1mphA6 ALA 102 H -0.07 0.58 -0.17 -0.55 8.40 8.20 1mphA6 ALA 102 HA -0.06 0.01 0.36 -0.75 4.34 3.90 1mphA6 ALA 102 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1mphA6 ILE 103 H 0.02 0.56 -0.20 -0.55 8.25 8.08 1mphA6 ILE 103 HA 0.04 0.02 0.40 -0.75 4.18 3.89 1mphA6 ILE 103 HB 0.05 0.07 0.10 -0.04 1.89 2.07 1mphA6 ILE 103 HG12 0.09 -0.06 -0.08 -0.04 1.49 1.40 1mphA6 ILE 103 HG13 0.16 0.01 -0.03 -0.04 1.21 1.30 1mphA6 ILE 103 HG23 0.08 -0.01 -0.20 -0.04 0.93 0.76 1mphA6 ILE 103 HD13 0.15 -0.04 -0.20 -0.04 0.88 0.74 1mphA6 SER 104 H 0.00 0.53 -0.15 -0.55 8.46 8.30 1mphA6 SER 104 HA 0.02 0.06 0.44 -0.75 4.49 4.25 1mphA6 SER 104 HB2 -0.01 0.06 0.11 -0.04 3.95 4.08 1mphA6 SER 104 HB3 0.00 -0.08 0.10 -0.04 3.93 3.91 1mphA6 SER 105 H -0.01 0.30 -0.58 -0.55 8.46 7.62 1mphA6 SER 105 HA -0.01 0.06 0.63 -0.75 4.49 4.42 1mphA6 SER 105 HB2 -0.02 0.07 0.10 -0.04 3.95 4.06 1mphA6 SER 105 HB3 -0.02 -0.12 0.17 -0.04 3.93 3.93 1mphA6 ALA 106 H 0.01 0.32 -0.64 -0.55 8.40 7.54 1mphA6 ALA 106 HA 0.00 0.06 0.40 -0.75 4.34 4.04 1mphA6 ALA 106 HB3 0.02 0.00 0.20 -0.04 1.41 1.59