============================================================================= 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 -7.018 -0.917 -11.882 -99.200 -91.000 HIS 9 0.900 -25.891 1.211 -7.277 -99.200 -91.000 TRP 11 1.040 -33.920 -3.397 -10.704 -99.200 -91.000 TRP6 11 1.020 -33.822 -5.769 -10.595 -99.200 -91.000 HIS 14 0.900 -29.835 -4.896 -1.940 -99.200 -91.000 TRP 23 1.040 -20.699 5.812 -14.235 -99.200 -91.000 TRP6 23 1.020 -20.247 3.726 -15.272 -99.200 -91.000 HIS 24 0.900 -14.318 2.931 -6.547 -99.200 -91.000 TYR 27 0.840 -6.844 -5.690 -10.824 -99.200 -91.000 PHE 37 1.000 -17.405 -6.665 -8.351 -99.200 -91.000 TYR 38 0.840 -9.934 -9.165 -4.638 -99.200 -91.000 TYR 50 0.840 -11.495 -0.377 -2.448 -99.200 -91.000 HIS 51 0.900 -15.992 -0.191 -1.795 -99.200 -91.000 TYR 69 0.840 -25.681 4.238 -19.118 -99.200 -91.000 HIS 74 0.900 -16.512 0.227 -27.435 -99.200 -91.000 PHE 76 1.000 -18.959 -5.357 -19.491 -99.200 -91.000 TYR 86 0.840 -23.752 -5.153 -9.792 -99.200 -91.000 PHE 88 1.000 -19.049 -4.738 -14.006 -99.200 -91.000 TRP 99 1.040 -13.273 -6.781 -19.018 -99.200 -91.000 TRP6 99 1.020 -12.821 -8.005 -17.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mphA48 MET 1 HA -0.26 -0.10 0.23 -0.75 4.52 3.64 1mphA48 MET 1 HB2 -0.13 -0.01 0.08 -0.04 2.15 2.04 1mphA48 MET 1 HB3 -0.41 -0.01 -0.09 -0.04 2.03 1.47 1mphA48 MET 1 HG2 -0.27 0.03 -0.02 -0.04 2.63 2.33 1mphA48 MET 1 HG3 -0.44 -0.03 -0.03 -0.04 2.56 2.02 1mphA48 MET 1 HE3 -0.14 -0.01 0.01 -0.04 2.10 1.93 1mphA48 GLU 2 H -0.22 0.19 0.16 -0.55 8.60 8.19 1mphA48 GLU 2 HA 0.11 0.30 0.79 -0.75 4.29 4.73 1mphA48 GLU 2 HB2 0.09 0.02 0.14 -0.04 2.09 2.30 1mphA48 GLU 2 HB3 0.02 0.07 -0.22 -0.04 1.99 1.82 1mphA48 GLU 2 HG2 0.03 -0.03 -0.39 -0.04 2.34 1.91 1mphA48 GLU 2 HG3 0.16 -0.01 -0.09 -0.04 2.34 2.35 1mphA48 GLY 3 H -0.27 0.66 0.26 -0.55 8.43 8.52 1mphA48 GLY 3 HA2 -0.62 -0.05 0.32 -0.51 4.01 3.15 1mphA48 GLY 3 HA3 -0.01 0.10 0.55 -0.51 4.01 4.14 1mphA48 PHE 4 H 0.02 0.07 0.17 -0.55 8.34 8.04 1mphA48 PHE 4 HA -0.02 0.23 0.64 -0.75 4.62 4.71 1mphA48 PHE 4 HB2 0.07 -0.06 0.13 -0.04 3.15 3.25 1mphA48 PHE 4 HB3 0.07 0.04 -0.06 -0.04 3.06 3.07 1mphA48 PHE 4 HD2 0.13 0.06 -0.16 -0.04 7.28 7.28 1mphA48 PHE 4 HE2 0.15 0.18 0.07 -0.04 7.38 7.75 1mphA48 PHE 4 HZ 0.10 -0.10 0.09 -0.04 7.32 7.37 1mphA48 LEU 5 H 0.25 0.75 0.38 -0.55 8.37 9.21 1mphA48 LEU 5 HA 0.10 0.14 0.71 -0.75 4.35 4.55 1mphA48 LEU 5 HB2 -0.13 -0.01 -0.05 -0.04 1.64 1.41 1mphA48 LEU 5 HB3 0.10 0.01 -0.17 -0.04 1.64 1.54 1mphA48 LEU 5 HG -0.46 0.09 -0.35 -0.04 1.64 0.88 1mphA48 LEU 5 HD13 -1.76 -0.01 -0.18 -0.04 0.93 -1.06 1mphA48 LEU 5 HD23 -0.17 -0.01 -0.10 -0.04 0.89 0.57 1mphA48 ASN 6 H 0.16 0.49 0.27 -0.55 8.53 8.90 1mphA48 ASN 6 HA 0.22 0.18 0.66 -0.75 4.76 5.07 1mphA48 ASN 6 HB2 0.09 0.08 0.18 -0.04 2.88 3.19 1mphA48 ASN 6 HB3 0.33 -0.01 0.03 -0.04 2.79 3.10 1mphA48 ASN 6 HD21 0.03 -0.03 -0.09 -0.04 7.03 6.89 1mphA48 ASN 6 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.61 1mphA48 ARG 7 H 0.17 0.79 0.40 -0.55 8.46 9.27 1mphA48 ARG 7 HA -0.45 0.25 0.94 -0.75 4.34 4.31 1mphA48 ARG 7 HB2 -0.04 0.02 -0.07 -0.04 1.90 1.77 1mphA48 ARG 7 HB3 -0.19 -0.01 0.13 -0.04 1.80 1.68 1mphA48 ARG 7 HG2 -0.58 -0.06 -0.29 -0.04 1.67 0.70 1mphA48 ARG 7 HG3 -0.95 -0.01 -0.11 -0.04 1.67 0.55 1mphA48 ARG 7 HD2 -1.16 -0.03 -0.13 -0.04 3.22 1.86 1mphA48 ARG 7 HD3 -0.43 0.02 -0.12 -0.04 3.22 2.65 1mphA48 LYS 8 H -0.68 0.39 0.18 -0.55 8.42 7.75 1mphA48 LYS 8 HA -0.57 0.08 0.66 -0.75 4.32 3.74 1mphA48 LYS 8 HB2 -2.98 0.06 -0.06 -0.04 1.87 -1.16 1mphA48 LYS 8 HB3 -1.71 -0.08 0.13 -0.04 1.79 0.09 1mphA48 LYS 8 HG2 -0.52 0.00 -0.01 -0.04 1.46 0.89 1mphA48 LYS 8 HG3 -1.29 0.10 0.07 -0.04 1.46 0.31 1mphA48 LYS 8 HD2 -0.08 -0.04 -0.07 -0.04 1.69 1.46 1mphA48 LYS 8 HD3 -0.41 -0.16 -0.15 -0.04 1.68 0.93 1mphA48 LYS 8 HE2 -0.12 -0.16 -0.53 -0.04 2.99 2.14 1mphA48 LYS 8 HE3 -0.16 0.16 -0.14 -0.04 2.99 2.80 1mphA48 HIS 9 H -0.02 0.17 0.06 -0.55 8.41 8.07 1mphA48 HIS 9 HA 0.01 0.07 0.75 -0.75 4.63 4.70 1mphA48 HIS 9 HB2 0.04 0.02 -0.09 -0.04 3.26 3.19 1mphA48 HIS 9 HB3 0.05 -0.02 0.00 -0.04 3.20 3.19 1mphA48 HIS 9 HD2 -0.18 0.00 0.10 -0.04 6.97 6.85 1mphA48 HIS 9 HE1 -0.06 0.02 -0.08 -0.04 7.75 7.59 1mphA48 GLU 10 H -0.05 0.52 0.44 -0.55 8.60 8.97 1mphA48 GLU 10 HA -0.08 0.31 0.82 -0.75 4.29 4.58 1mphA48 GLU 10 HB2 -0.09 -0.00 0.03 -0.04 2.09 2.00 1mphA48 GLU 10 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.03 1mphA48 GLU 10 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.19 1mphA48 GLU 10 HG3 0.05 -0.03 -0.19 -0.04 2.34 2.13 1mphA48 TRP 11 H 0.05 0.32 0.30 -0.55 7.97 8.09 1mphA48 TRP 11 HA -0.11 0.34 0.77 -0.75 4.62 4.86 1mphA48 TRP 11 HB2 -0.08 0.06 -0.19 -0.04 3.23 2.98 1mphA48 TRP 11 HB3 -0.10 -0.06 -0.00 -0.04 3.23 3.02 1mphA48 TRP 11 HD1 -0.05 -0.00 -0.30 -0.04 7.22 6.83 1mphA48 TRP 11 HE1 -0.03 0.02 -0.09 -0.04 10.20 10.06 1mphA48 TRP 11 HE3 -0.11 -0.07 -0.30 -0.04 7.59 7.07 1mphA48 TRP 11 HZ2 -0.03 0.05 -0.03 -0.04 7.44 7.39 1mphA48 TRP 11 HZ3 -0.07 -0.02 -0.21 -0.04 7.13 6.79 1mphA48 TRP 11 HH2 -0.04 0.06 -0.01 -0.04 7.19 7.15 1mphA48 GLU 12 H -0.75 0.61 0.07 -0.55 8.60 7.99 1mphA48 GLU 12 HA -0.72 0.18 0.91 -0.75 4.29 3.91 1mphA48 GLU 12 HB2 -0.13 0.07 0.01 -0.04 2.09 1.99 1mphA48 GLU 12 HB3 -0.19 -0.02 0.04 -0.04 1.99 1.77 1mphA48 GLU 12 HG2 -0.16 -0.01 0.12 -0.04 2.34 2.24 1mphA48 GLU 12 HG3 -0.02 -0.03 -0.44 -0.04 2.34 1.81 1mphA48 ALA 13 H -1.21 0.75 0.27 -0.55 8.40 7.66 1mphA48 ALA 13 HA -0.68 0.03 0.40 -0.75 4.34 3.34 1mphA48 ALA 13 HB3 -0.32 0.03 0.14 -0.04 1.41 1.22 1mphA48 HIS 14 H -0.35 0.08 -0.30 -0.55 8.41 7.30 1mphA48 HIS 14 HA -0.11 0.16 0.60 -0.75 4.63 4.53 1mphA48 HIS 14 HB2 -0.08 0.04 0.14 -0.04 3.26 3.32 1mphA48 HIS 14 HB3 -0.10 -0.01 0.04 -0.04 3.20 3.09 1mphA48 HIS 14 HD2 -0.16 0.03 -0.29 -0.04 6.97 6.51 1mphA48 HIS 14 HE1 -0.04 0.01 -0.05 -0.04 7.75 7.62 1mphA48 ASN 15 H -0.11 0.52 -0.21 -0.55 8.53 8.19 1mphA48 ASN 15 HA -0.06 0.15 0.73 -0.75 4.76 4.82 1mphA48 ASN 15 HB2 0.00 -0.08 -0.22 -0.04 2.88 2.54 1mphA48 ASN 15 HB3 -0.06 0.03 -0.11 -0.04 2.79 2.61 1mphA48 ASN 15 HD21 -0.11 0.06 -0.28 -0.04 7.03 6.66 1mphA48 ASN 15 HD22 -0.05 -0.05 -0.05 -0.04 7.74 7.55 1mphA48 LYS 16 H -0.24 0.37 0.17 -0.55 8.42 8.16 1mphA48 LYS 16 HA 0.01 -0.02 0.27 -0.75 4.32 3.82 1mphA48 LYS 16 HB2 0.02 0.25 0.29 -0.04 1.87 2.38 1mphA48 LYS 16 HB3 0.11 -0.09 0.18 -0.04 1.79 1.95 1mphA48 LYS 16 HG2 -0.01 0.02 -0.67 -0.04 1.46 0.76 1mphA48 LYS 16 HG3 0.03 -0.01 -0.09 -0.04 1.46 1.35 1mphA48 LYS 16 HD2 0.10 -0.04 -0.00 -0.04 1.69 1.71 1mphA48 LYS 16 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1mphA48 LYS 16 HE2 0.03 0.06 0.03 -0.04 2.99 3.07 1mphA48 LYS 16 HE3 -0.01 -0.01 -0.17 -0.04 2.99 2.76 1mphA48 LYS 17 H 0.11 0.08 0.18 -0.55 8.42 8.24 1mphA48 LYS 17 HA 0.12 0.22 0.73 -0.75 4.32 4.64 1mphA48 LYS 17 HB2 0.05 -0.04 0.17 -0.04 1.87 2.00 1mphA48 LYS 17 HB3 0.04 0.07 0.09 -0.04 1.79 1.95 1mphA48 LYS 17 HG2 0.17 -0.09 0.09 -0.04 1.46 1.59 1mphA48 LYS 17 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 1mphA48 LYS 17 HD2 0.31 0.01 -0.03 -0.04 1.69 1.95 1mphA48 LYS 17 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 1mphA48 LYS 17 HE2 0.06 0.20 0.07 -0.04 2.99 3.29 1mphA48 LYS 17 HE3 0.04 -0.07 -0.06 -0.04 2.99 2.86 1mphA48 ALA 18 H -0.11 0.67 0.26 -0.55 8.40 8.67 1mphA48 ALA 18 HA -0.14 0.09 0.78 -0.75 4.34 4.32 1mphA48 ALA 18 HB3 -0.62 0.01 -0.19 -0.04 1.41 0.56 1mphA48 SER 19 H -0.12 0.09 -0.01 -0.55 8.46 7.87 1mphA48 SER 19 HA -0.08 0.22 0.55 -0.75 4.49 4.42 1mphA48 SER 19 HB2 -0.02 -0.05 -0.07 -0.04 3.95 3.77 1mphA48 SER 19 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 1mphA48 SER 20 H -0.00 0.18 0.14 -0.55 8.46 8.23 1mphA48 SER 20 HA 0.02 0.06 0.34 -0.75 4.49 4.15 1mphA48 SER 20 HB2 0.06 0.09 0.01 -0.04 3.95 4.07 1mphA48 SER 20 HB3 0.02 0.05 0.17 -0.04 3.93 4.14 1mphA48 ARG 21 H 0.04 0.05 -0.19 -0.55 8.46 7.81 1mphA48 ARG 21 HA 0.10 0.01 0.21 -0.75 4.34 3.92 1mphA48 ARG 21 HB2 0.05 0.18 0.07 -0.04 1.90 2.16 1mphA48 ARG 21 HB3 0.08 -0.01 0.15 -0.04 1.80 1.97 1mphA48 ARG 21 HG2 0.05 0.02 -0.03 -0.04 1.67 1.66 1mphA48 ARG 21 HG3 0.04 -0.11 -0.13 -0.04 1.67 1.44 1mphA48 ARG 21 HD2 0.03 -0.02 -0.09 -0.04 3.22 3.10 1mphA48 ARG 21 HD3 0.03 0.01 -0.34 -0.04 3.22 2.87 1mphA48 SER 22 H 0.01 0.45 -0.50 -0.55 8.46 7.88 1mphA48 SER 22 HA -0.00 -0.01 0.51 -0.75 4.49 4.23 1mphA48 SER 22 HB2 -0.03 0.03 0.24 -0.04 3.95 4.15 1mphA48 SER 22 HB3 -0.18 -0.11 0.10 -0.04 3.93 3.69 1mphA48 TRP 23 H 0.14 0.16 0.09 -0.55 7.97 7.81 1mphA48 TRP 23 HA 0.00 0.17 0.40 -0.75 4.62 4.43 1mphA48 TRP 23 HB2 0.02 0.02 -0.22 -0.04 3.23 3.02 1mphA48 TRP 23 HB3 0.01 -0.06 0.11 -0.04 3.23 3.24 1mphA48 TRP 23 HD1 0.03 -0.07 -0.17 -0.04 7.22 6.96 1mphA48 TRP 23 HE1 0.09 -0.04 -0.06 -0.04 10.20 10.15 1mphA48 TRP 23 HE3 -0.02 -0.04 -0.26 -0.04 7.59 7.23 1mphA48 TRP 23 HZ2 0.29 -0.03 -0.10 -0.04 7.44 7.56 1mphA48 TRP 23 HZ3 -0.07 0.11 -0.30 -0.04 7.13 6.83 1mphA48 TRP 23 HH2 -0.05 -0.09 -0.28 -0.04 7.19 6.73 1mphA48 HIS 24 H 0.16 0.49 0.27 -0.55 8.41 8.79 1mphA48 HIS 24 HA 0.10 0.15 0.91 -0.75 4.63 5.04 1mphA48 HIS 24 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1mphA48 HIS 24 HB3 -0.04 0.00 0.12 -0.04 3.20 3.24 1mphA48 HIS 24 HD2 0.04 -0.04 -0.53 -0.04 6.97 6.40 1mphA48 HIS 24 HE1 0.22 -0.01 0.01 -0.04 7.75 7.92 1mphA48 ASN 25 H -0.36 0.18 0.17 -0.55 8.53 7.97 1mphA48 ASN 25 HA 0.11 0.15 0.60 -0.75 4.76 4.87 1mphA48 ASN 25 HB2 -0.07 0.00 0.07 -0.04 2.88 2.84 1mphA48 ASN 25 HB3 -0.18 -0.00 0.23 -0.04 2.79 2.80 1mphA48 ASN 25 HD21 -0.37 0.00 0.02 -0.04 7.03 6.64 1mphA48 ASN 25 HD22 -0.73 -0.05 -0.04 -0.04 7.74 6.87 1mphA48 VAL 26 H 0.23 0.65 0.44 -0.55 8.24 9.01 1mphA48 VAL 26 HA 0.30 0.21 0.86 -0.75 4.13 4.75 1mphA48 VAL 26 HB 0.35 -0.03 -0.15 -0.04 2.12 2.24 1mphA48 VAL 26 HG13 0.16 0.05 -0.08 -0.04 0.97 1.05 1mphA48 VAL 26 HG23 0.15 0.03 0.01 -0.04 0.95 1.10 1mphA48 TYR 27 H 0.30 0.74 0.15 -0.55 8.29 8.92 1mphA48 TYR 27 HA -0.04 0.15 0.69 -0.75 4.56 4.60 1mphA48 TYR 27 HB2 -0.16 0.10 -0.43 -0.04 3.06 2.52 1mphA48 TYR 27 HB3 0.03 -0.11 -0.23 -0.04 2.98 2.63 1mphA48 TYR 27 HD2 -1.06 0.04 -0.26 -0.04 7.15 5.82 1mphA48 TYR 27 HE2 -0.32 0.04 -0.12 -0.04 6.85 6.41 1mphA48 CYS 28 H -0.07 0.43 0.22 -0.55 8.50 8.54 1mphA48 CYS 28 HA -0.06 0.22 0.75 -0.75 4.58 4.74 1mphA48 CYS 28 HB2 -0.32 0.01 0.01 -0.04 2.97 2.63 1mphA48 CYS 28 HB3 -0.30 0.01 -0.08 -0.04 2.97 2.55 1mphA48 VAL 29 H -0.02 0.46 0.32 -0.55 8.24 8.45 1mphA48 VAL 29 HA 0.12 0.19 0.99 -0.75 4.13 4.68 1mphA48 VAL 29 HB 0.22 -0.03 0.10 -0.04 2.12 2.37 1mphA48 VAL 29 HG13 0.08 0.02 -0.12 -0.04 0.97 0.92 1mphA48 VAL 29 HG23 0.31 0.02 -0.29 -0.04 0.95 0.95 1mphA48 ILE 30 H 0.08 0.65 0.29 -0.55 8.25 8.71 1mphA48 ILE 30 HA 0.02 0.12 0.91 -0.75 4.18 4.48 1mphA48 ILE 30 HB 0.03 0.05 0.09 -0.04 1.89 2.03 1mphA48 ILE 30 HG12 0.11 -0.07 -0.20 -0.04 1.49 1.29 1mphA48 ILE 30 HG13 0.21 0.20 -0.00 -0.04 1.21 1.57 1mphA48 ILE 30 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.86 1mphA48 ILE 30 HD13 0.18 -0.01 -0.14 -0.04 0.88 0.87 1mphA48 ASN 31 H 0.02 0.75 0.21 -0.55 8.53 8.96 1mphA48 ASN 31 HA 0.01 0.13 0.71 -0.75 4.76 4.86 1mphA48 ASN 31 HB2 0.04 -0.01 -0.29 -0.04 2.88 2.57 1mphA48 ASN 31 HB3 0.03 0.00 0.11 -0.04 2.79 2.89 1mphA48 ASN 31 HD21 0.01 0.03 0.06 -0.04 7.03 7.09 1mphA48 ASN 31 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1mphA48 ASN 32 H 0.01 0.09 -0.03 -0.55 8.53 8.05 1mphA48 ASN 32 HA 0.01 0.10 0.42 -0.75 4.76 4.54 1mphA48 ASN 32 HB2 0.00 -0.06 -0.17 -0.04 2.88 2.62 1mphA48 ASN 32 HB3 0.01 0.16 0.31 -0.04 2.79 3.23 1mphA48 ASN 32 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1mphA48 ASN 32 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 1mphA48 GLN 33 H 0.01 0.90 0.13 -0.55 8.47 8.97 1mphA48 GLN 33 HA 0.02 0.09 0.34 -0.75 4.36 4.05 1mphA48 GLN 33 HB2 0.02 -0.05 0.07 -0.04 2.15 2.15 1mphA48 GLN 33 HB3 0.01 0.01 -0.34 -0.04 2.02 1.66 1mphA48 GLN 33 HG2 0.02 0.22 0.06 -0.04 2.40 2.66 1mphA48 GLN 33 HG3 0.02 -0.17 -0.20 -0.04 2.39 2.00 1mphA48 GLN 33 HE21 0.01 0.11 0.01 -0.04 6.97 7.06 1mphA48 GLN 33 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 1mphA48 GLU 34 H 0.02 0.45 -0.97 -0.55 8.60 7.55 1mphA48 GLU 34 HA 0.02 -0.05 0.99 -0.75 4.29 4.50 1mphA48 GLU 34 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1mphA48 GLU 34 HB3 0.02 -0.06 -0.08 -0.04 1.99 1.82 1mphA48 GLU 34 HG2 0.02 0.20 0.02 -0.04 2.34 2.54 1mphA48 GLU 34 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.10 1mphA48 MET 35 H -0.02 0.79 0.40 -0.55 8.47 9.09 1mphA48 MET 35 HA -0.03 0.20 0.88 -0.75 4.52 4.82 1mphA48 MET 35 HB2 -0.21 -0.00 -0.02 -0.04 2.15 1.89 1mphA48 MET 35 HB3 -0.06 -0.05 -0.19 -0.04 2.03 1.70 1mphA48 MET 35 HG2 -0.05 0.01 -0.19 -0.04 2.63 2.36 1mphA48 MET 35 HG3 -0.29 -0.01 -0.25 -0.04 2.56 1.98 1mphA48 MET 35 HE3 -0.58 -0.00 -0.22 -0.04 2.10 1.26 1mphA48 GLY 36 H -0.12 0.56 0.35 -0.55 8.43 8.67 1mphA48 GLY 36 HA2 -0.23 0.31 0.81 -0.51 4.01 4.38 1mphA48 GLY 36 HA3 -0.18 0.01 0.22 -0.51 4.01 3.55 1mphA48 PHE 37 H -0.17 0.44 0.16 -0.55 8.34 8.21 1mphA48 PHE 37 HA -0.02 0.12 0.75 -0.75 4.62 4.72 1mphA48 PHE 37 HB2 -0.09 0.13 0.30 -0.04 3.15 3.44 1mphA48 PHE 37 HB3 -0.04 -0.05 0.02 -0.04 3.06 2.95 1mphA48 PHE 37 HD2 -0.02 0.09 -0.13 -0.04 7.28 7.18 1mphA48 PHE 37 HE2 0.10 -0.02 -0.17 -0.04 7.38 7.24 1mphA48 PHE 37 HZ 0.18 -0.03 -0.16 -0.04 7.32 7.26 1mphA48 TYR 38 H 0.24 0.73 0.22 -0.55 8.29 8.92 1mphA48 TYR 38 HA 0.15 0.15 0.82 -0.75 4.56 4.93 1mphA48 TYR 38 HB2 0.08 0.11 0.01 -0.04 3.06 3.22 1mphA48 TYR 38 HB3 -0.00 -0.26 0.00 -0.04 2.98 2.68 1mphA48 TYR 38 HD2 0.08 0.15 -0.07 -0.04 7.15 7.27 1mphA48 TYR 38 HE2 0.03 0.03 -0.17 -0.04 6.85 6.70 1mphA48 LYS 39 H 0.09 0.12 0.17 -0.55 8.42 8.26 1mphA48 LYS 39 HA -0.56 0.17 0.57 -0.75 4.32 3.74 1mphA48 LYS 39 HB2 -0.52 0.06 0.14 -0.04 1.87 1.51 1mphA48 LYS 39 HB3 -0.12 -0.15 0.17 -0.04 1.79 1.64 1mphA48 LYS 39 HG2 -0.17 0.01 -0.06 -0.04 1.46 1.19 1mphA48 LYS 39 HG3 -0.77 0.06 0.05 -0.04 1.46 0.76 1mphA48 LYS 39 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1mphA48 LYS 39 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 1mphA48 LYS 39 HE2 0.25 0.05 0.00 -0.04 2.99 3.25 1mphA48 LYS 39 HE3 0.10 0.00 -0.01 -0.04 2.99 3.04 1mphA48 ASP 40 H -0.10 0.02 0.14 -0.55 8.40 7.91 1mphA48 ASP 40 HA -0.16 0.26 0.52 -0.75 4.63 4.49 1mphA48 ASP 40 HB2 0.18 0.02 0.18 -0.04 2.71 3.05 1mphA48 ASP 40 HB3 0.12 0.18 -0.21 -0.04 2.70 2.75 1mphA48 ALA 41 H -0.51 0.23 0.13 -0.55 8.40 7.71 1mphA48 ALA 41 HA -1.18 0.16 0.37 -0.75 4.34 2.93 1mphA48 ALA 41 HB3 -0.19 0.04 0.08 -0.04 1.41 1.30 1mphA48 LYS 42 H -0.20 0.07 -0.12 -0.55 8.42 7.62 1mphA48 LYS 42 HA -0.13 0.16 0.43 -0.75 4.32 4.03 1mphA48 LYS 42 HB2 -0.07 -0.07 0.07 -0.04 1.87 1.76 1mphA48 LYS 42 HB3 -0.06 0.10 -0.01 -0.04 1.79 1.77 1mphA48 LYS 42 HG2 -0.05 0.07 0.01 -0.04 1.46 1.45 1mphA48 LYS 42 HG3 -0.06 -0.08 0.04 -0.04 1.46 1.32 1mphA48 LYS 42 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1mphA48 LYS 42 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 1mphA48 LYS 42 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1mphA48 LYS 42 HE3 0.00 0.06 -0.00 -0.04 2.99 3.01 1mphA48 SER 43 H -0.16 -0.03 -0.23 -0.55 8.46 7.49 1mphA48 SER 43 HA -0.05 0.12 0.39 -0.75 4.49 4.20 1mphA48 SER 43 HB2 -0.04 0.01 0.17 -0.04 3.95 4.06 1mphA48 SER 43 HB3 -0.04 -0.03 0.22 -0.04 3.93 4.04 1mphA48 ALA 44 H -0.37 0.48 -0.19 -0.55 8.40 7.77 1mphA48 ALA 44 HA -1.62 0.07 0.40 -0.75 4.34 2.44 1mphA48 ALA 44 HB3 -0.28 0.02 0.00 -0.04 1.41 1.11 1mphA48 ALA 45 H -0.28 0.46 -0.12 -0.55 8.40 7.91 1mphA48 ALA 45 HA -0.14 0.05 0.38 -0.75 4.34 3.87 1mphA48 ALA 45 HB3 -0.11 -0.02 0.11 -0.04 1.41 1.34 1mphA48 SER 46 H -0.14 0.56 -0.09 -0.55 8.46 8.24 1mphA48 SER 46 HA -0.06 0.04 0.43 -0.75 4.49 4.14 1mphA48 SER 46 HB2 -0.07 0.05 0.12 -0.04 3.95 4.01 1mphA48 SER 46 HB3 -0.03 -0.02 -0.07 -0.04 3.93 3.77 1mphA48 GLY 47 H -0.21 0.27 -0.32 -0.55 8.43 7.62 1mphA48 GLY 47 HA2 -0.14 0.03 0.26 -0.51 4.01 3.65 1mphA48 GLY 47 HA3 -0.01 0.09 0.55 -0.51 4.01 4.14 1mphA48 ILE 48 H 0.03 0.43 0.18 -0.55 8.25 8.33 1mphA48 ILE 48 HA 0.10 0.22 0.64 -0.75 4.18 4.38 1mphA48 ILE 48 HB 0.12 -0.18 0.09 -0.04 1.89 1.88 1mphA48 ILE 48 HG12 0.03 0.12 -0.19 -0.04 1.49 1.41 1mphA48 ILE 48 HG13 0.00 -0.01 -0.02 -0.04 1.21 1.13 1mphA48 ILE 48 HG23 0.10 0.02 -0.13 -0.04 0.93 0.87 1mphA48 ILE 48 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1mphA48 PRO 49 HA 0.13 0.05 0.43 -0.51 4.44 4.54 1mphA48 PRO 49 HB2 0.06 0.07 0.08 -0.04 2.28 2.45 1mphA48 PRO 49 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1mphA48 PRO 49 HG2 0.06 0.01 0.11 -0.04 2.03 2.17 1mphA48 PRO 49 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 1mphA48 PRO 49 HD2 0.09 0.03 0.14 -0.04 3.68 3.90 1mphA48 PRO 49 HD3 0.09 0.28 0.24 -0.04 3.65 4.22 1mphA48 TYR 50 H 0.27 0.28 0.24 -0.55 8.29 8.53 1mphA48 TYR 50 HA 0.11 0.02 0.37 -0.75 4.56 4.31 1mphA48 TYR 50 HB2 0.15 -0.16 0.14 -0.04 3.06 3.14 1mphA48 TYR 50 HB3 0.09 0.08 0.16 -0.04 2.98 3.26 1mphA48 TYR 50 HD2 0.00 0.03 -0.09 -0.04 7.15 7.05 1mphA48 TYR 50 HE2 -0.11 0.00 -0.05 -0.04 6.85 6.65 1mphA48 HIS 51 H 0.19 0.13 -0.04 -0.55 8.41 8.16 1mphA48 HIS 51 HA -0.27 0.19 0.71 -0.75 4.63 4.51 1mphA48 HIS 51 HB2 -0.06 0.11 -0.05 -0.04 3.26 3.23 1mphA48 HIS 51 HB3 -0.14 -0.18 0.00 -0.04 3.20 2.84 1mphA48 HIS 51 HD2 -0.23 -0.01 0.00 -0.04 6.97 6.68 1mphA48 HIS 51 HE1 -0.39 0.00 -0.04 -0.04 7.75 7.28 1mphA48 SER 52 H -0.14 0.10 0.08 -0.55 8.46 7.96 1mphA48 SER 52 HA -0.03 0.16 0.47 -0.75 4.49 4.34 1mphA48 SER 52 HB2 -0.05 0.03 -0.01 -0.04 3.95 3.88 1mphA48 SER 52 HB3 -0.08 0.04 0.07 -0.04 3.93 3.93 1mphA48 GLU 53 H -0.00 0.00 -0.09 -0.55 8.60 7.96 1mphA48 GLU 53 HA 0.02 0.16 0.58 -0.75 4.29 4.30 1mphA48 GLU 53 HB2 -0.03 0.05 -0.00 -0.04 2.09 2.06 1mphA48 GLU 53 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 1mphA48 GLU 53 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.27 1mphA48 GLU 53 HG3 -0.02 -0.02 0.10 -0.04 2.34 2.36 1mphA48 VAL 54 H 0.04 0.33 0.02 -0.55 8.24 8.08 1mphA48 VAL 54 HA 0.10 0.14 0.92 -0.75 4.13 4.53 1mphA48 VAL 54 HB -0.01 0.09 0.08 -0.04 2.12 2.25 1mphA48 VAL 54 HG13 -0.28 -0.03 -0.14 -0.04 0.97 0.48 1mphA48 VAL 54 HG23 0.03 0.02 -0.20 -0.04 0.95 0.75 1mphA48 PRO 55 HA -0.02 0.20 0.61 -0.51 4.44 4.71 1mphA48 PRO 55 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 1mphA48 PRO 55 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 1mphA48 PRO 55 HG2 0.03 0.01 0.16 -0.04 2.03 2.19 1mphA48 PRO 55 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1mphA48 PRO 55 HD2 0.03 -0.05 0.27 -0.04 3.68 3.89 1mphA48 PRO 55 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1mphA48 VAL 56 H -0.01 0.73 0.38 -0.55 8.24 8.79 1mphA48 VAL 56 HA 0.08 0.08 0.74 -0.75 4.13 4.27 1mphA48 VAL 56 HB 0.11 -0.00 -0.10 -0.04 2.12 2.09 1mphA48 VAL 56 HG13 0.21 -0.03 -0.13 -0.04 0.97 0.98 1mphA48 VAL 56 HG23 0.27 0.04 -0.39 -0.04 0.95 0.83 1mphA48 SER 57 H 0.06 0.13 0.13 -0.55 8.46 8.24 1mphA48 SER 57 HA 0.03 0.11 0.78 -0.75 4.49 4.66 1mphA48 SER 57 HB2 0.04 -0.03 0.11 -0.04 3.95 4.03 1mphA48 SER 57 HB3 0.03 0.08 0.08 -0.04 3.93 4.08 1mphA48 LEU 58 H 0.03 0.80 0.37 -0.55 8.37 9.03 1mphA48 LEU 58 HA 0.07 0.07 0.72 -0.75 4.35 4.46 1mphA48 LEU 58 HB2 0.04 -0.04 -0.22 -0.04 1.64 1.38 1mphA48 LEU 58 HB3 0.04 0.03 0.01 -0.04 1.64 1.67 1mphA48 LEU 58 HG 0.07 -0.00 -0.01 -0.04 1.64 1.66 1mphA48 LEU 58 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 1mphA48 LEU 58 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 1mphA48 LYS 59 H 0.04 0.09 -0.24 -0.55 8.42 7.75 1mphA48 LYS 59 HA 0.03 0.12 0.65 -0.75 4.32 4.36 1mphA48 LYS 59 HB2 0.03 -0.06 0.13 -0.04 1.87 1.93 1mphA48 LYS 59 HB3 0.03 0.03 0.15 -0.04 1.79 1.96 1mphA48 LYS 59 HG2 0.02 0.03 0.07 -0.04 1.46 1.53 1mphA48 LYS 59 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1mphA48 LYS 59 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1mphA48 LYS 59 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 1mphA48 LYS 59 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1mphA48 LYS 59 HE3 0.02 0.03 -0.10 -0.04 2.99 2.90 1mphA48 GLU 60 H 0.03 0.30 0.20 -0.55 8.60 8.58 1mphA48 GLU 60 HA 0.03 0.11 0.33 -0.75 4.29 4.01 1mphA48 GLU 60 HB2 0.02 0.15 0.10 -0.04 2.09 2.32 1mphA48 GLU 60 HB3 0.02 -0.03 0.12 -0.04 1.99 2.06 1mphA48 GLU 60 HG2 0.02 0.07 0.05 -0.04 2.34 2.43 1mphA48 GLU 60 HG3 0.02 -0.08 -0.17 -0.04 2.34 2.07 1mphA48 ALA 61 H 0.05 0.24 -0.08 -0.55 8.40 8.06 1mphA48 ALA 61 HA 0.06 0.17 0.70 -0.75 4.34 4.51 1mphA48 ALA 61 HB3 0.09 -0.02 -0.17 -0.04 1.41 1.27 1mphA48 ILE 62 H 0.05 0.43 0.22 -0.55 8.25 8.41 1mphA48 ILE 62 HA 0.04 0.08 0.55 -0.75 4.18 4.09 1mphA48 ILE 62 HB 0.04 -0.03 0.15 -0.04 1.89 2.00 1mphA48 ILE 62 HG12 0.03 0.09 0.01 -0.04 1.49 1.58 1mphA48 ILE 62 HG13 0.02 -0.03 0.01 -0.04 1.21 1.16 1mphA48 ILE 62 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.80 1mphA48 ILE 62 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 1mphA48 CYS 63 H 0.05 0.20 0.16 -0.55 8.50 8.36 1mphA48 CYS 63 HA 0.16 0.31 1.00 -0.75 4.58 5.30 1mphA48 CYS 63 HB2 0.07 0.09 -0.14 -0.04 2.97 2.95 1mphA48 CYS 63 HB3 0.03 -0.04 0.06 -0.04 2.97 2.98 1mphA48 GLU 64 H 0.14 0.69 0.28 -0.55 8.60 9.17 1mphA48 GLU 64 HA 0.06 0.15 0.90 -0.75 4.29 4.65 1mphA48 GLU 64 HB2 0.05 -0.01 0.09 -0.04 2.09 2.19 1mphA48 GLU 64 HB3 0.04 0.06 0.04 -0.04 1.99 2.08 1mphA48 GLU 64 HG2 0.03 0.03 -0.01 -0.04 2.34 2.34 1mphA48 GLU 64 HG3 0.04 -0.03 -0.28 -0.04 2.34 2.03 1mphA48 VAL 65 H 0.06 0.15 0.17 -0.55 8.24 8.07 1mphA48 VAL 65 HA 0.15 0.14 0.71 -0.75 4.13 4.37 1mphA48 VAL 65 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 1mphA48 VAL 65 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1mphA48 VAL 65 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 1mphA48 ALA 66 H 0.10 0.76 0.28 -0.55 8.40 8.99 1mphA48 ALA 66 HA 0.04 0.10 0.72 -0.75 4.34 4.44 1mphA48 ALA 66 HB3 0.00 -0.01 -0.26 -0.04 1.41 1.10 1mphA48 LEU 67 H 0.01 0.16 -0.02 -0.55 8.37 7.97 1mphA48 LEU 67 HA -0.08 0.17 0.69 -0.75 4.35 4.37 1mphA48 LEU 67 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.60 1mphA48 LEU 67 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.58 1mphA48 LEU 67 HG -0.38 -0.05 0.06 -0.04 1.64 1.23 1mphA48 LEU 67 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1mphA48 LEU 67 HD23 -0.10 0.06 0.13 -0.04 0.89 0.94 1mphA48 ASP 68 H 0.05 0.03 -0.08 -0.55 8.40 7.85 1mphA48 ASP 68 HA 0.05 0.24 0.75 -0.75 4.63 4.92 1mphA48 ASP 68 HB2 0.03 0.02 -0.01 -0.04 2.71 2.71 1mphA48 ASP 68 HB3 0.05 -0.02 0.18 -0.04 2.70 2.87 1mphA48 TYR 69 H 0.15 0.36 -0.37 -0.55 8.29 7.88 1mphA48 TYR 69 HA 0.04 0.19 0.76 -0.75 4.56 4.80 1mphA48 TYR 69 HB2 0.07 -0.02 -0.23 -0.04 3.06 2.83 1mphA48 TYR 69 HB3 0.07 0.03 -0.04 -0.04 2.98 3.01 1mphA48 TYR 69 HD2 0.16 0.01 -0.06 -0.04 7.15 7.22 1mphA48 TYR 69 HE2 0.27 0.02 -0.07 -0.04 6.85 7.03 1mphA48 LYS 70 H -0.00 0.23 -0.26 -0.55 8.42 7.83 1mphA48 LYS 70 HA -0.07 0.03 0.31 -0.75 4.32 3.84 1mphA48 LYS 70 HB2 -0.28 0.12 0.18 -0.04 1.87 1.85 1mphA48 LYS 70 HB3 -0.13 0.02 0.02 -0.04 1.79 1.66 1mphA48 LYS 70 HG2 -0.16 -0.02 -0.08 -0.04 1.46 1.15 1mphA48 LYS 70 HG3 -0.62 0.02 -0.34 -0.04 1.46 0.48 1mphA48 LYS 70 HD2 -0.18 0.02 -0.07 -0.04 1.69 1.42 1mphA48 LYS 70 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.50 1mphA48 LYS 70 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.87 1mphA48 LYS 70 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1mphA48 LYS 71 H -0.11 0.45 0.13 -0.55 8.42 8.33 1mphA48 LYS 71 HA -0.03 0.08 0.53 -0.75 4.32 4.15 1mphA48 LYS 71 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 1mphA48 LYS 71 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.75 1mphA48 LYS 71 HG2 -0.03 0.13 0.14 -0.04 1.46 1.66 1mphA48 LYS 71 HG3 -0.04 -0.05 -0.28 -0.04 1.46 1.06 1mphA48 LYS 71 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1mphA48 LYS 71 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.57 1mphA48 LYS 71 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1mphA48 LYS 71 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1mphA48 LYS 72 H 0.00 0.29 -0.01 -0.55 8.42 8.15 1mphA48 LYS 72 HA -0.08 0.06 0.51 -0.75 4.32 4.06 1mphA48 LYS 72 HB2 0.07 0.00 -0.17 -0.04 1.87 1.73 1mphA48 LYS 72 HB3 -0.04 -0.04 -0.15 -0.04 1.79 1.52 1mphA48 LYS 72 HG2 -0.24 0.14 0.23 -0.04 1.46 1.55 1mphA48 LYS 72 HG3 -0.12 0.01 -0.22 -0.04 1.46 1.09 1mphA48 LYS 72 HD2 -0.39 -0.02 -0.11 -0.04 1.69 1.13 1mphA48 LYS 72 HD3 -0.48 -0.05 -0.05 -0.04 1.68 1.06 1mphA48 LYS 72 HE2 -1.25 0.02 -0.04 -0.04 2.99 1.68 1mphA48 LYS 72 HE3 -2.53 -0.02 -0.05 -0.04 2.99 0.34 1mphA48 LYS 73 H -0.01 0.12 0.07 -0.55 8.42 8.04 1mphA48 LYS 73 HA 0.09 0.08 0.45 -0.75 4.32 4.19 1mphA48 LYS 73 HB2 0.12 0.02 0.10 -0.04 1.87 2.07 1mphA48 LYS 73 HB3 0.05 0.01 0.12 -0.04 1.79 1.93 1mphA48 LYS 73 HG2 -0.02 -0.02 0.14 -0.04 1.46 1.52 1mphA48 LYS 73 HG3 0.02 -0.03 0.16 -0.04 1.46 1.57 1mphA48 LYS 73 HD2 -0.01 -0.02 0.11 -0.04 1.69 1.73 1mphA48 LYS 73 HD3 0.04 0.16 0.17 -0.04 1.68 2.01 1mphA48 LYS 73 HE2 0.00 -0.06 0.08 -0.04 2.99 2.97 1mphA48 LYS 73 HE3 -0.01 -0.04 0.09 -0.04 2.99 3.00 1mphA48 HIS 74 H 0.18 0.21 0.04 -0.55 8.41 8.30 1mphA48 HIS 74 HA 0.10 0.21 0.88 -0.75 4.63 5.07 1mphA48 HIS 74 HB2 0.10 -0.01 -0.14 -0.04 3.26 3.17 1mphA48 HIS 74 HB3 0.15 -0.02 -0.13 -0.04 3.20 3.15 1mphA48 HIS 74 HD2 0.10 -0.01 -0.11 -0.04 6.97 6.90 1mphA48 HIS 74 HE1 0.04 0.03 -0.03 -0.04 7.75 7.75 1mphA48 VAL 75 H 0.09 0.46 0.13 -0.55 8.24 8.37 1mphA48 VAL 75 HA 0.13 0.25 0.99 -0.75 4.13 4.75 1mphA48 VAL 75 HB 0.11 0.18 -0.01 -0.04 2.12 2.36 1mphA48 VAL 75 HG13 0.09 -0.00 -0.26 -0.04 0.97 0.76 1mphA48 VAL 75 HG23 0.12 -0.00 -0.31 -0.04 0.95 0.72 1mphA48 PHE 76 H -0.15 0.55 0.29 -0.55 8.34 8.47 1mphA48 PHE 76 HA 0.06 0.04 0.86 -0.75 4.62 4.82 1mphA48 PHE 76 HB2 0.10 0.13 -0.05 -0.04 3.15 3.29 1mphA48 PHE 76 HB3 0.11 -0.06 -0.16 -0.04 3.06 2.91 1mphA48 PHE 76 HD2 0.16 -0.02 -0.28 -0.04 7.28 7.09 1mphA48 PHE 76 HE2 -0.02 -0.02 -0.18 -0.04 7.38 7.13 1mphA48 PHE 76 HZ -0.57 0.02 -0.16 -0.04 7.32 6.56 1mphA48 LYS 77 H 0.17 0.66 0.21 -0.55 8.42 8.90 1mphA48 LYS 77 HA -0.00 0.15 0.77 -0.75 4.32 4.48 1mphA48 LYS 77 HB2 -0.03 -0.01 -0.04 -0.04 1.87 1.75 1mphA48 LYS 77 HB3 0.04 -0.06 0.12 -0.04 1.79 1.86 1mphA48 LYS 77 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 1mphA48 LYS 77 HG3 -0.04 0.02 -0.19 -0.04 1.46 1.22 1mphA48 LYS 77 HD2 -0.05 -0.02 -0.13 -0.04 1.69 1.46 1mphA48 LYS 77 HD3 -0.07 0.00 -0.11 -0.04 1.68 1.46 1mphA48 LYS 77 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.84 1mphA48 LYS 77 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1mphA48 LEU 78 H 0.14 0.76 0.37 -0.55 8.37 9.10 1mphA48 LEU 78 HA 0.25 0.25 0.91 -0.75 4.35 5.01 1mphA48 LEU 78 HB2 0.65 -0.02 -0.04 -0.04 1.64 2.19 1mphA48 LEU 78 HB3 0.58 -0.02 0.19 -0.04 1.64 2.35 1mphA48 LEU 78 HG 0.34 -0.08 -0.27 -0.04 1.64 1.58 1mphA48 LEU 78 HD13 0.20 0.04 -0.24 -0.04 0.93 0.88 1mphA48 LEU 78 HD23 0.27 -0.01 -0.14 -0.04 0.89 0.97 1mphA48 ARG 79 H 0.11 0.87 0.27 -0.55 8.46 9.15 1mphA48 ARG 79 HA 0.01 0.11 1.01 -0.75 4.34 4.72 1mphA48 ARG 79 HB2 0.03 -0.07 -0.00 -0.04 1.90 1.81 1mphA48 ARG 79 HB3 0.04 0.01 0.21 -0.04 1.80 2.02 1mphA48 ARG 79 HG2 0.06 0.15 -0.07 -0.04 1.67 1.77 1mphA48 ARG 79 HG3 0.03 -0.07 -0.04 -0.04 1.67 1.55 1mphA48 ARG 79 HD2 0.02 -0.06 0.01 -0.04 3.22 3.15 1mphA48 ARG 79 HD3 0.04 0.00 -0.08 -0.04 3.22 3.14 1mphA48 LEU 80 H -0.00 0.39 0.29 -0.55 8.37 8.50 1mphA48 LEU 80 HA 0.09 0.10 0.42 -0.75 4.35 4.21 1mphA48 LEU 80 HB2 0.03 -0.11 0.16 -0.04 1.64 1.67 1mphA48 LEU 80 HB3 0.08 0.04 0.08 -0.04 1.64 1.81 1mphA48 LEU 80 HG 0.18 0.03 -0.09 -0.04 1.64 1.72 1mphA48 LEU 80 HD13 0.15 -0.00 -0.05 -0.04 0.93 0.98 1mphA48 LEU 80 HD23 0.27 0.04 -0.07 -0.04 0.89 1.09 1mphA48 SER 81 H 0.06 0.17 0.02 -0.55 8.46 8.17 1mphA48 SER 81 HA 0.04 0.16 0.51 -0.75 4.49 4.44 1mphA48 SER 81 HB2 0.03 -0.06 0.26 -0.04 3.95 4.14 1mphA48 SER 81 HB3 0.04 0.30 0.12 -0.04 3.93 4.34 1mphA48 ASP 82 H 0.04 0.21 -0.93 -0.55 8.40 7.17 1mphA48 ASP 82 HA 0.02 0.23 0.81 -0.75 4.63 4.93 1mphA48 ASP 82 HB2 0.02 0.06 -0.14 -0.04 2.71 2.61 1mphA48 ASP 82 HB3 -0.01 -0.25 0.10 -0.04 2.70 2.51 1mphA48 GLY 83 H -0.04 0.06 0.07 -0.55 8.43 7.97 1mphA48 GLY 83 HA2 0.15 0.15 0.38 -0.51 4.01 4.18 1mphA48 GLY 83 HA3 -0.10 0.05 0.42 -0.51 4.01 3.88 1mphA48 ASN 84 H -0.05 0.26 0.21 -0.55 8.53 8.41 1mphA48 ASN 84 HA -0.34 0.22 0.94 -0.75 4.76 4.82 1mphA48 ASN 84 HB2 -0.36 -0.01 0.04 -0.04 2.88 2.51 1mphA48 ASN 84 HB3 -0.45 0.07 0.08 -0.04 2.79 2.44 1mphA48 ASN 84 HD21 -0.12 0.03 0.01 -0.04 7.03 6.90 1mphA48 ASN 84 HD22 -0.29 0.02 -0.07 -0.04 7.74 7.35 1mphA48 GLU 85 H -0.26 0.75 0.36 -0.55 8.60 8.91 1mphA48 GLU 85 HA -0.19 0.29 1.02 -0.75 4.29 4.66 1mphA48 GLU 85 HB2 0.17 -0.06 0.20 -0.04 2.09 2.35 1mphA48 GLU 85 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.93 1mphA48 GLU 85 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 1mphA48 GLU 85 HG3 0.31 -0.06 -0.31 -0.04 2.34 2.24 1mphA48 TYR 86 H -0.21 0.68 0.30 -0.55 8.29 8.52 1mphA48 TYR 86 HA -0.25 0.13 1.03 -0.75 4.56 4.72 1mphA48 TYR 86 HB2 -0.46 0.03 -0.02 -0.04 3.06 2.57 1mphA48 TYR 86 HB3 -0.65 -0.02 -0.12 -0.04 2.98 2.15 1mphA48 TYR 86 HD2 0.04 0.02 -0.12 -0.04 7.15 7.04 1mphA48 TYR 86 HE2 0.03 0.02 -0.11 -0.04 6.85 6.74 1mphA48 LEU 87 H -0.34 0.89 0.37 -0.55 8.37 8.75 1mphA48 LEU 87 HA -0.21 0.17 0.86 -0.75 4.35 4.42 1mphA48 LEU 87 HB2 -0.37 0.02 0.18 -0.04 1.64 1.42 1mphA48 LEU 87 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.41 1mphA48 LEU 87 HG -0.25 0.08 0.02 -0.04 1.64 1.46 1mphA48 LEU 87 HD13 -0.55 -0.00 -0.08 -0.04 0.93 0.26 1mphA48 LEU 87 HD23 -0.20 -0.02 -0.24 -0.04 0.89 0.38 1mphA48 PHE 88 H -0.40 0.77 0.40 -0.55 8.34 8.56 1mphA48 PHE 88 HA -0.16 0.45 1.03 -0.75 4.62 5.20 1mphA48 PHE 88 HB2 -2.06 0.03 0.14 -0.04 3.15 1.22 1mphA48 PHE 88 HB3 -0.85 -0.03 -0.09 -0.04 3.06 2.06 1mphA48 PHE 88 HD2 -0.11 0.05 -0.15 -0.04 7.28 7.03 1mphA48 PHE 88 HE2 0.17 0.01 -0.15 -0.04 7.38 7.37 1mphA48 PHE 88 HZ 0.28 0.00 -0.15 -0.04 7.32 7.41 1mphA48 GLN 89 H 0.24 0.64 0.33 -0.55 8.47 9.12 1mphA48 GLN 89 HA 0.09 0.18 1.00 -0.75 4.36 4.87 1mphA48 GLN 89 HB2 -0.13 0.00 -0.01 -0.04 2.15 1.98 1mphA48 GLN 89 HB3 -0.02 -0.09 0.19 -0.04 2.02 2.07 1mphA48 GLN 89 HG2 0.01 0.28 -0.02 -0.04 2.40 2.63 1mphA48 GLN 89 HG3 -0.13 -0.09 -0.07 -0.04 2.39 2.05 1mphA48 GLN 89 HE21 -0.00 0.11 -0.27 -0.04 6.97 6.77 1mphA48 GLN 89 HE22 -0.08 -0.04 -0.06 -0.04 7.69 7.47 1mphA48 ALA 90 H 0.21 0.62 0.33 -0.55 8.40 9.02 1mphA48 ALA 90 HA 0.22 0.16 0.71 -0.75 4.34 4.68 1mphA48 ALA 90 HB3 0.38 -0.03 0.01 -0.04 1.41 1.72 1mphA48 LYS 91 H 0.19 0.09 0.18 -0.55 8.42 8.32 1mphA48 LYS 91 HA 0.06 0.18 0.65 -0.75 4.32 4.45 1mphA48 LYS 91 HB2 0.10 -0.08 0.19 -0.04 1.87 2.03 1mphA48 LYS 91 HB3 0.05 0.02 0.03 -0.04 1.79 1.84 1mphA48 LYS 91 HG2 0.07 0.02 0.04 -0.04 1.46 1.54 1mphA48 LYS 91 HG3 0.06 0.06 -0.00 -0.04 1.46 1.54 1mphA48 LYS 91 HD2 0.14 0.05 -0.01 -0.04 1.69 1.83 1mphA48 LYS 91 HD3 0.18 -0.07 0.08 -0.04 1.68 1.84 1mphA48 LYS 91 HE2 0.21 0.07 0.08 -0.04 2.99 3.31 1mphA48 LYS 91 HE3 0.14 -0.08 0.08 -0.04 2.99 3.09 1mphA48 ASP 92 H 0.08 0.02 0.14 -0.55 8.40 8.09 1mphA48 ASP 92 HA -0.17 0.29 0.66 -0.75 4.63 4.65 1mphA48 ASP 92 HB2 -0.02 0.09 -0.18 -0.04 2.71 2.56 1mphA48 ASP 92 HB3 -0.03 -0.15 0.03 -0.04 2.70 2.51 1mphA48 ASP 93 H -0.24 0.24 0.14 -0.55 8.40 8.00 1mphA48 ASP 93 HA 0.04 0.12 0.38 -0.75 4.63 4.42 1mphA48 ASP 93 HB2 -0.09 0.08 0.13 -0.04 2.71 2.79 1mphA48 ASP 93 HB3 -0.03 -0.03 0.14 -0.04 2.70 2.73 1mphA48 GLU 94 H -0.02 0.12 -0.04 -0.55 8.60 8.11 1mphA48 GLU 94 HA -0.00 0.12 0.37 -0.75 4.29 4.03 1mphA48 GLU 94 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 1mphA48 GLU 94 HB3 -0.02 0.10 0.03 -0.04 1.99 2.06 1mphA48 GLU 94 HG2 -0.02 0.10 0.04 -0.04 2.34 2.42 1mphA48 GLU 94 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1mphA48 GLU 95 H 0.02 0.02 -0.27 -0.55 8.60 7.84 1mphA48 GLU 95 HA -0.07 0.12 0.38 -0.75 4.29 3.97 1mphA48 GLU 95 HB2 0.08 -0.04 0.13 -0.04 2.09 2.21 1mphA48 GLU 95 HB3 0.22 -0.02 0.11 -0.04 1.99 2.26 1mphA48 GLU 95 HG2 0.03 0.05 0.01 -0.04 2.34 2.39 1mphA48 GLU 95 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 1mphA48 MET 96 H 0.16 0.45 -0.14 -0.55 8.47 8.39 1mphA48 MET 96 HA 0.32 0.03 0.33 -0.75 4.52 4.45 1mphA48 MET 96 HB2 0.31 0.04 0.03 -0.04 2.15 2.49 1mphA48 MET 96 HB3 0.24 0.08 0.09 -0.04 2.03 2.40 1mphA48 MET 96 HG2 0.13 -0.03 -0.13 -0.04 2.63 2.56 1mphA48 MET 96 HG3 0.45 0.02 -0.18 -0.04 2.56 2.80 1mphA48 MET 96 HE3 0.14 -0.00 -0.14 -0.04 2.10 2.06 1mphA48 ASN 97 H 0.07 0.64 -0.15 -0.55 8.53 8.54 1mphA48 ASN 97 HA 0.01 0.01 0.39 -0.75 4.76 4.42 1mphA48 ASN 97 HB2 0.03 -0.01 0.08 -0.04 2.88 2.95 1mphA48 ASN 97 HB3 0.00 0.10 0.15 -0.04 2.79 3.00 1mphA48 ASN 97 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1mphA48 ASN 97 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 1mphA48 THR 98 H -0.05 0.52 -0.12 -0.55 8.28 8.09 1mphA48 THR 98 HA -0.11 0.02 0.40 -0.75 4.39 3.95 1mphA48 THR 98 HB -0.30 0.07 0.14 -0.04 4.32 4.19 1mphA48 THR 98 HG23 -0.28 -0.01 -0.01 -0.04 1.22 0.88 1mphA48 TRP 99 H -0.01 0.60 -0.17 -0.55 7.97 7.85 1mphA48 TRP 99 HA -0.12 0.05 0.34 -0.75 4.62 4.13 1mphA48 TRP 99 HB2 -0.23 0.06 0.12 -0.04 3.23 3.15 1mphA48 TRP 99 HB3 -0.39 -0.01 -0.13 -0.04 3.23 2.66 1mphA48 TRP 99 HD1 0.10 -0.14 -0.32 -0.04 7.22 6.82 1mphA48 TRP 99 HE1 0.05 -0.02 -0.10 -0.04 10.20 10.09 1mphA48 TRP 99 HE3 -0.09 -0.02 -0.10 -0.04 7.59 7.33 1mphA48 TRP 99 HZ2 -0.10 -0.04 -0.35 -0.04 7.44 6.91 1mphA48 TRP 99 HZ3 -0.11 0.03 -0.24 -0.04 7.13 6.77 1mphA48 TRP 99 HH2 -0.14 0.18 -0.22 -0.04 7.19 6.96 1mphA48 ILE 100 H -0.11 0.62 -0.06 -0.55 8.25 8.15 1mphA48 ILE 100 HA -0.21 0.03 0.32 -0.75 4.18 3.57 1mphA48 ILE 100 HB -0.09 0.07 0.13 -0.04 1.89 1.96 1mphA48 ILE 100 HG12 -0.40 -0.04 -0.12 -0.04 1.49 0.89 1mphA48 ILE 100 HG13 -0.57 0.09 0.02 -0.04 1.21 0.72 1mphA48 ILE 100 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 1mphA48 ILE 100 HD13 -0.00 -0.03 -0.17 -0.04 0.88 0.64 1mphA48 GLN 101 H -0.04 0.56 -0.13 -0.55 8.47 8.31 1mphA48 GLN 101 HA -0.02 0.04 0.46 -0.75 4.36 4.08 1mphA48 GLN 101 HB2 -0.04 0.13 0.14 -0.04 2.15 2.34 1mphA48 GLN 101 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.94 1mphA48 GLN 101 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.35 1mphA48 GLN 101 HG3 -0.02 0.07 0.08 -0.04 2.39 2.48 1mphA48 GLN 101 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.86 1mphA48 GLN 101 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1mphA48 ALA 102 H -0.04 0.47 -0.28 -0.55 8.40 8.01 1mphA48 ALA 102 HA -0.03 -0.01 0.46 -0.75 4.34 4.01 1mphA48 ALA 102 HB3 -0.07 0.01 0.12 -0.04 1.41 1.44 1mphA48 ILE 103 H 0.03 0.47 -0.31 -0.55 8.25 7.89 1mphA48 ILE 103 HA 0.06 -0.01 0.40 -0.75 4.18 3.88 1mphA48 ILE 103 HB 0.02 0.15 0.15 -0.04 1.89 2.17 1mphA48 ILE 103 HG12 0.08 -0.07 -0.09 -0.04 1.49 1.37 1mphA48 ILE 103 HG13 0.16 0.00 -0.06 -0.04 1.21 1.28 1mphA48 ILE 103 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.74 1mphA48 ILE 103 HD13 0.03 -0.06 -0.23 -0.04 0.88 0.57 1mphA48 SER 104 H 0.01 0.34 -0.23 -0.55 8.46 8.03 1mphA48 SER 104 HA 0.02 0.06 0.42 -0.75 4.49 4.24 1mphA48 SER 104 HB2 0.00 0.09 0.12 -0.04 3.95 4.12 1mphA48 SER 104 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 1mphA48 SER 105 H 0.00 0.31 -0.29 -0.55 8.46 7.94 1mphA48 SER 105 HA 0.00 0.03 0.50 -0.75 4.49 4.26 1mphA48 SER 105 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 1mphA48 SER 105 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 1mphA48 ALA 106 H 0.01 0.66 -0.09 -0.55 8.40 8.44 1mphA48 ALA 106 HA 0.02 0.05 0.20 -0.75 4.34 3.86 1mphA48 ALA 106 HB3 0.02 0.07 0.05 -0.04 1.41 1.51