============================================================================= 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 -6.874 -1.027 -11.801 -99.200 -91.000 HIS 9 0.900 -24.832 1.313 -6.741 -99.200 -91.000 TRP 11 1.040 -33.361 -3.185 -9.173 -99.200 -91.000 TRP6 11 1.020 -33.583 -5.545 -9.287 -99.200 -91.000 HIS 14 0.900 -35.197 -1.373 -1.036 -99.200 -91.000 TRP 23 1.040 -21.209 5.736 -14.129 -99.200 -91.000 TRP6 23 1.020 -20.446 3.769 -15.222 -99.200 -91.000 HIS 24 0.900 -18.125 1.845 -7.475 -99.200 -91.000 TYR 27 0.840 -7.155 -5.820 -10.845 -99.200 -91.000 PHE 37 1.000 -17.333 -6.665 -8.226 -99.200 -91.000 TYR 38 0.840 -9.845 -9.215 -4.832 -99.200 -91.000 TYR 50 0.840 -13.014 0.101 -4.040 -99.200 -91.000 HIS 51 0.900 -18.834 0.109 -2.812 -99.200 -91.000 TYR 69 0.840 -25.864 3.481 -19.900 -99.200 -91.000 HIS 74 0.900 -15.401 1.058 -27.306 -99.200 -91.000 PHE 76 1.000 -18.577 -5.355 -19.325 -99.200 -91.000 TYR 86 0.840 -23.583 -4.912 -9.570 -99.200 -91.000 PHE 88 1.000 -18.900 -4.591 -13.956 -99.200 -91.000 TRP 99 1.040 -13.398 -6.781 -19.071 -99.200 -91.000 TRP6 99 1.020 -12.820 -7.927 -17.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mphA32 MET 1 HA -0.29 -0.07 0.21 -0.75 4.52 3.62 1mphA32 MET 1 HB2 -0.10 0.03 0.13 -0.04 2.15 2.18 1mphA32 MET 1 HB3 -0.23 -0.02 0.03 -0.04 2.03 1.77 1mphA32 MET 1 HG2 -0.14 0.02 0.02 -0.04 2.63 2.49 1mphA32 MET 1 HG3 -0.23 -0.03 0.02 -0.04 2.56 2.28 1mphA32 MET 1 HE3 -0.08 -0.00 0.01 -0.04 2.10 1.99 1mphA32 GLU 2 H -0.22 0.19 0.18 -0.55 8.60 8.21 1mphA32 GLU 2 HA 0.14 0.25 0.78 -0.75 4.29 4.70 1mphA32 GLU 2 HB2 -0.03 -0.00 0.14 -0.04 2.09 2.15 1mphA32 GLU 2 HB3 0.02 0.05 -0.08 -0.04 1.99 1.93 1mphA32 GLU 2 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.17 1mphA32 GLU 2 HG3 0.14 -0.08 -0.12 -0.04 2.34 2.23 1mphA32 GLY 3 H -0.40 0.57 0.28 -0.55 8.43 8.34 1mphA32 GLY 3 HA2 -0.40 -0.06 0.33 -0.51 4.01 3.37 1mphA32 GLY 3 HA3 0.05 0.14 0.63 -0.51 4.01 4.31 1mphA32 PHE 4 H 0.16 0.07 0.18 -0.55 8.34 8.19 1mphA32 PHE 4 HA 0.04 0.19 0.66 -0.75 4.62 4.76 1mphA32 PHE 4 HB2 0.13 -0.05 0.14 -0.04 3.15 3.32 1mphA32 PHE 4 HB3 0.11 0.05 -0.01 -0.04 3.06 3.17 1mphA32 PHE 4 HD2 0.18 0.04 -0.08 -0.04 7.28 7.38 1mphA32 PHE 4 HE2 0.15 0.18 0.06 -0.04 7.38 7.73 1mphA32 PHE 4 HZ 0.08 -0.09 0.10 -0.04 7.32 7.37 1mphA32 LEU 5 H 0.25 0.71 0.44 -0.55 8.37 9.23 1mphA32 LEU 5 HA 0.14 0.14 0.68 -0.75 4.35 4.56 1mphA32 LEU 5 HB2 -0.07 0.01 -0.09 -0.04 1.64 1.44 1mphA32 LEU 5 HB3 0.15 -0.00 -0.18 -0.04 1.64 1.56 1mphA32 LEU 5 HG -0.19 0.13 -0.39 -0.04 1.64 1.15 1mphA32 LEU 5 HD13 -1.66 -0.01 -0.18 -0.04 0.93 -0.96 1mphA32 LEU 5 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.68 1mphA32 ASN 6 H 0.15 0.51 0.26 -0.55 8.53 8.90 1mphA32 ASN 6 HA 0.19 0.20 0.83 -0.75 4.76 5.23 1mphA32 ASN 6 HB2 0.07 0.07 0.13 -0.04 2.88 3.11 1mphA32 ASN 6 HB3 0.24 -0.04 0.09 -0.04 2.79 3.03 1mphA32 ASN 6 HD21 0.07 -0.03 -0.13 -0.04 7.03 6.90 1mphA32 ASN 6 HD22 0.05 -0.02 -0.15 -0.04 7.74 7.58 1mphA32 ARG 7 H 0.06 0.74 0.40 -0.55 8.46 9.11 1mphA32 ARG 7 HA -0.66 0.24 0.90 -0.75 4.34 4.06 1mphA32 ARG 7 HB2 -0.08 0.02 -0.08 -0.04 1.90 1.72 1mphA32 ARG 7 HB3 -0.25 -0.01 0.06 -0.04 1.80 1.56 1mphA32 ARG 7 HG2 -0.61 -0.07 -0.30 -0.04 1.67 0.64 1mphA32 ARG 7 HG3 -1.31 0.01 -0.13 -0.04 1.67 0.20 1mphA32 ARG 7 HD2 -1.12 -0.00 -0.15 -0.04 3.22 1.90 1mphA32 ARG 7 HD3 -0.65 0.03 -0.14 -0.04 3.22 2.42 1mphA32 LYS 8 H -0.82 0.41 0.19 -0.55 8.42 7.65 1mphA32 LYS 8 HA -0.76 0.05 0.68 -0.75 4.32 3.53 1mphA32 LYS 8 HB2 -3.39 0.03 -0.19 -0.04 1.87 -1.72 1mphA32 LYS 8 HB3 -1.39 -0.07 0.15 -0.04 1.79 0.43 1mphA32 LYS 8 HG2 -0.70 -0.07 -0.22 -0.04 1.46 0.42 1mphA32 LYS 8 HG3 -1.89 0.22 -0.06 -0.04 1.46 -0.31 1mphA32 LYS 8 HD2 -0.44 -0.00 -0.08 -0.04 1.69 1.13 1mphA32 LYS 8 HD3 -0.50 -0.16 -0.25 -0.04 1.68 0.72 1mphA32 LYS 8 HE2 -0.24 0.07 -0.31 -0.04 2.99 2.47 1mphA32 LYS 8 HE3 -0.26 0.06 -0.06 -0.04 2.99 2.69 1mphA32 HIS 9 H -0.07 0.16 0.02 -0.55 8.41 7.97 1mphA32 HIS 9 HA -0.23 0.16 0.74 -0.75 4.63 4.54 1mphA32 HIS 9 HB2 -0.17 0.03 -0.06 -0.04 3.26 3.02 1mphA32 HIS 9 HB3 0.07 0.01 0.01 -0.04 3.20 3.25 1mphA32 HIS 9 HD2 -0.24 -0.07 0.09 -0.04 6.97 6.70 1mphA32 HIS 9 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1mphA32 GLU 10 H -0.25 0.46 0.43 -0.55 8.60 8.69 1mphA32 GLU 10 HA -0.16 0.07 0.51 -0.75 4.29 3.96 1mphA32 GLU 10 HB2 -0.17 -0.02 0.05 -0.04 2.09 1.91 1mphA32 GLU 10 HB3 -0.12 0.07 0.11 -0.04 1.99 2.01 1mphA32 GLU 10 HG2 -0.06 -0.02 -0.06 -0.04 2.34 2.16 1mphA32 GLU 10 HG3 0.01 0.02 -0.25 -0.04 2.34 2.07 1mphA32 TRP 11 H -0.11 0.43 0.23 -0.55 7.97 7.97 1mphA32 TRP 11 HA -0.17 0.14 0.74 -0.75 4.62 4.58 1mphA32 TRP 11 HB2 -0.12 0.05 -0.17 -0.04 3.23 2.95 1mphA32 TRP 11 HB3 -0.15 -0.02 0.04 -0.04 3.23 3.07 1mphA32 TRP 11 HD1 -0.07 0.21 -0.02 -0.04 7.22 7.30 1mphA32 TRP 11 HE1 -0.03 0.64 -0.10 -0.04 10.20 10.68 1mphA32 TRP 11 HE3 -0.10 0.03 -0.13 -0.04 7.59 7.34 1mphA32 TRP 11 HZ2 -0.05 -0.02 -0.10 -0.04 7.44 7.23 1mphA32 TRP 11 HZ3 -0.05 0.08 -0.10 -0.04 7.13 7.01 1mphA32 TRP 11 HH2 -0.04 -0.01 -0.07 -0.04 7.19 7.02 1mphA32 GLU 12 H -0.72 0.17 0.17 -0.55 8.60 7.67 1mphA32 GLU 12 HA -0.61 0.10 0.85 -0.75 4.29 3.87 1mphA32 GLU 12 HB2 -0.26 0.01 0.06 -0.04 2.09 1.85 1mphA32 GLU 12 HB3 -0.23 0.01 0.02 -0.04 1.99 1.74 1mphA32 GLU 12 HG2 -0.33 0.11 -0.31 -0.04 2.34 1.77 1mphA32 GLU 12 HG3 -0.20 0.01 -0.27 -0.04 2.34 1.83 1mphA32 ALA 13 H -0.61 0.15 0.25 -0.55 8.40 7.65 1mphA32 ALA 13 HA -0.63 0.17 0.56 -0.75 4.34 3.68 1mphA32 ALA 13 HB3 -0.32 0.01 -0.00 -0.04 1.41 1.06 1mphA32 HIS 14 H -0.23 0.11 0.14 -0.55 8.41 7.89 1mphA32 HIS 14 HA 0.08 0.04 0.34 -0.75 4.63 4.34 1mphA32 HIS 14 HB2 0.03 0.23 0.15 -0.04 3.26 3.63 1mphA32 HIS 14 HB3 0.05 -0.11 0.17 -0.04 3.20 3.26 1mphA32 HIS 14 HD2 -0.07 0.02 -0.27 -0.04 6.97 6.60 1mphA32 HIS 14 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1mphA32 ASN 15 H 0.22 0.12 0.08 -0.55 8.53 8.41 1mphA32 ASN 15 HA 0.18 0.23 0.79 -0.75 4.76 5.20 1mphA32 ASN 15 HB2 0.08 -0.03 0.15 -0.04 2.88 3.04 1mphA32 ASN 15 HB3 0.04 0.02 0.20 -0.04 2.79 3.01 1mphA32 ASN 15 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 1mphA32 ASN 15 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1mphA32 LYS 16 H 0.29 0.36 -0.29 -0.55 8.42 8.22 1mphA32 LYS 16 HA 0.06 0.11 0.70 -0.75 4.32 4.44 1mphA32 LYS 16 HB2 0.04 -0.04 -0.03 -0.04 1.87 1.80 1mphA32 LYS 16 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 1mphA32 LYS 16 HG2 0.02 0.12 0.04 -0.04 1.46 1.60 1mphA32 LYS 16 HG3 0.05 -0.16 -0.46 -0.04 1.46 0.84 1mphA32 LYS 16 HD2 -0.02 0.03 -0.01 -0.04 1.69 1.65 1mphA32 LYS 16 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1mphA32 LYS 16 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1mphA32 LYS 16 HE3 -0.06 -0.07 -0.06 -0.04 2.99 2.75 1mphA32 LYS 17 H 0.03 0.10 0.15 -0.55 8.42 8.15 1mphA32 LYS 17 HA 0.08 0.25 0.89 -0.75 4.32 4.79 1mphA32 LYS 17 HB2 -0.02 0.12 0.12 -0.04 1.87 2.05 1mphA32 LYS 17 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 1mphA32 LYS 17 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.43 1mphA32 LYS 17 HG3 -0.01 -0.07 0.07 -0.04 1.46 1.42 1mphA32 LYS 17 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 1mphA32 LYS 17 HD3 -0.01 0.12 -0.12 -0.04 1.68 1.62 1mphA32 LYS 17 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1mphA32 LYS 17 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1mphA32 ALA 18 H -0.15 0.45 0.24 -0.55 8.40 8.40 1mphA32 ALA 18 HA -0.16 0.02 0.58 -0.75 4.34 4.03 1mphA32 ALA 18 HB3 -0.61 0.01 0.10 -0.04 1.41 0.88 1mphA32 SER 19 H -0.06 0.15 0.09 -0.55 8.46 8.10 1mphA32 SER 19 HA -0.01 0.14 0.59 -0.75 4.49 4.46 1mphA32 SER 19 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 1mphA32 SER 19 HB3 0.01 -0.02 0.16 -0.04 3.93 4.04 1mphA32 SER 20 H 0.02 0.19 -0.11 -0.55 8.46 8.01 1mphA32 SER 20 HA 0.04 0.11 0.62 -0.75 4.49 4.51 1mphA32 SER 20 HB2 0.04 -0.02 0.09 -0.04 3.95 4.01 1mphA32 SER 20 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1mphA32 ARG 21 H 0.08 0.19 0.05 -0.55 8.46 8.23 1mphA32 ARG 21 HA 0.11 0.07 0.28 -0.75 4.34 4.05 1mphA32 ARG 21 HB2 0.11 0.18 0.15 -0.04 1.90 2.30 1mphA32 ARG 21 HB3 0.12 0.01 0.18 -0.04 1.80 2.07 1mphA32 ARG 21 HG2 0.07 0.03 -0.00 -0.04 1.67 1.72 1mphA32 ARG 21 HG3 0.07 -0.10 -0.15 -0.04 1.67 1.45 1mphA32 ARG 21 HD2 0.04 -0.00 -0.08 -0.04 3.22 3.13 1mphA32 ARG 21 HD3 0.06 0.08 -0.21 -0.04 3.22 3.11 1mphA32 SER 22 H 0.09 0.00 -0.33 -0.55 8.46 7.68 1mphA32 SER 22 HA 0.02 0.12 0.62 -0.75 4.49 4.49 1mphA32 SER 22 HB2 -0.06 0.04 0.05 -0.04 3.95 3.93 1mphA32 SER 22 HB3 -0.07 0.03 -0.01 -0.04 3.93 3.83 1mphA32 TRP 23 H -0.07 0.34 -0.07 -0.55 7.97 7.62 1mphA32 TRP 23 HA -0.22 0.13 0.31 -0.75 4.62 4.09 1mphA32 TRP 23 HB2 -0.02 -0.08 -0.27 -0.04 3.23 2.83 1mphA32 TRP 23 HB3 -0.03 -0.04 -0.04 -0.04 3.23 3.08 1mphA32 TRP 23 HD1 0.00 -0.07 0.02 -0.04 7.22 7.12 1mphA32 TRP 23 HE1 0.06 -0.01 -0.02 -0.04 10.20 10.19 1mphA32 TRP 23 HE3 -0.13 -0.02 -0.27 -0.04 7.59 7.12 1mphA32 TRP 23 HZ2 0.13 -0.00 -0.09 -0.04 7.44 7.44 1mphA32 TRP 23 HZ3 -0.15 0.15 -0.28 -0.04 7.13 6.80 1mphA32 TRP 23 HH2 -0.10 -0.08 -0.28 -0.04 7.19 6.68 1mphA32 HIS 24 H -0.19 0.56 0.30 -0.55 8.41 8.54 1mphA32 HIS 24 HA 0.15 0.11 0.77 -0.75 4.63 4.90 1mphA32 HIS 24 HB2 0.17 0.06 0.02 -0.04 3.26 3.47 1mphA32 HIS 24 HB3 0.15 0.08 -0.01 -0.04 3.20 3.37 1mphA32 HIS 24 HD2 -0.04 -0.04 -0.14 -0.04 6.97 6.71 1mphA32 HIS 24 HE1 -0.53 -0.03 -0.02 -0.04 7.75 7.12 1mphA32 ASN 25 H 0.19 0.15 0.17 -0.55 8.53 8.49 1mphA32 ASN 25 HA 0.16 0.14 0.67 -0.75 4.76 4.98 1mphA32 ASN 25 HB2 0.07 -0.02 0.08 -0.04 2.88 2.98 1mphA32 ASN 25 HB3 0.08 -0.01 0.19 -0.04 2.79 3.01 1mphA32 ASN 25 HD21 -0.08 -0.01 -0.00 -0.04 7.03 6.90 1mphA32 ASN 25 HD22 -0.43 -0.04 -0.04 -0.04 7.74 7.18 1mphA32 VAL 26 H 0.19 0.80 0.51 -0.55 8.24 9.19 1mphA32 VAL 26 HA -0.10 0.19 0.86 -0.75 4.13 4.33 1mphA32 VAL 26 HB 0.06 -0.04 -0.22 -0.04 2.12 1.88 1mphA32 VAL 26 HG13 0.22 0.01 -0.20 -0.04 0.97 0.96 1mphA32 VAL 26 HG23 -0.26 0.03 -0.04 -0.04 0.95 0.65 1mphA32 TYR 27 H 0.14 0.70 0.18 -0.55 8.29 8.76 1mphA32 TYR 27 HA -0.11 0.13 0.77 -0.75 4.56 4.59 1mphA32 TYR 27 HB2 -0.29 0.07 -0.48 -0.04 3.06 2.32 1mphA32 TYR 27 HB3 -0.00 -0.08 -0.31 -0.04 2.98 2.54 1mphA32 TYR 27 HD2 -1.17 0.03 -0.31 -0.04 7.15 5.66 1mphA32 TYR 27 HE2 -0.27 0.04 -0.13 -0.04 6.85 6.44 1mphA32 CYS 28 H -0.23 0.54 0.26 -0.55 8.50 8.51 1mphA32 CYS 28 HA -0.08 0.29 0.92 -0.75 4.58 4.96 1mphA32 CYS 28 HB2 -0.35 -0.00 0.00 -0.04 2.97 2.57 1mphA32 CYS 28 HB3 -0.31 0.02 -0.09 -0.04 2.97 2.54 1mphA32 VAL 29 H -0.03 0.51 0.27 -0.55 8.24 8.45 1mphA32 VAL 29 HA 0.07 0.16 0.98 -0.75 4.13 4.59 1mphA32 VAL 29 HB 0.21 -0.03 0.12 -0.04 2.12 2.38 1mphA32 VAL 29 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 1mphA32 VAL 29 HG23 0.24 -0.01 -0.29 -0.04 0.95 0.85 1mphA32 ILE 30 H 0.07 0.59 0.25 -0.55 8.25 8.60 1mphA32 ILE 30 HA -0.00 0.09 0.79 -0.75 4.18 4.30 1mphA32 ILE 30 HB 0.03 0.11 0.15 -0.04 1.89 2.14 1mphA32 ILE 30 HG12 0.06 -0.03 -0.14 -0.04 1.49 1.33 1mphA32 ILE 30 HG13 0.25 -0.04 -0.11 -0.04 1.21 1.27 1mphA32 ILE 30 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1mphA32 ILE 30 HD13 0.20 0.01 -0.16 -0.04 0.88 0.89 1mphA32 ASN 31 H -0.00 0.82 0.28 -0.55 8.53 9.08 1mphA32 ASN 31 HA 0.00 0.12 0.80 -0.75 4.76 4.92 1mphA32 ASN 31 HB2 0.02 0.04 -0.20 -0.04 2.88 2.70 1mphA32 ASN 31 HB3 0.01 -0.03 0.08 -0.04 2.79 2.80 1mphA32 ASN 31 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1mphA32 ASN 31 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 1mphA32 ASN 32 H -0.00 0.22 0.04 -0.55 8.53 8.23 1mphA32 ASN 32 HA -0.00 0.07 0.40 -0.75 4.76 4.47 1mphA32 ASN 32 HB2 0.00 0.09 -0.22 -0.04 2.88 2.71 1mphA32 ASN 32 HB3 0.00 -0.01 0.17 -0.04 2.79 2.92 1mphA32 ASN 32 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 1mphA32 ASN 32 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.69 1mphA32 GLN 33 H 0.00 0.22 0.32 -0.55 8.47 8.47 1mphA32 GLN 33 HA 0.01 0.30 0.75 -0.75 4.36 4.67 1mphA32 GLN 33 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 1mphA32 GLN 33 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 1mphA32 GLN 33 HG2 0.01 0.09 -0.10 -0.04 2.40 2.36 1mphA32 GLN 33 HG3 0.00 -0.07 -0.21 -0.04 2.39 2.08 1mphA32 GLN 33 HE21 0.01 -0.07 0.04 -0.04 6.97 6.90 1mphA32 GLN 33 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 1mphA32 GLU 34 H -0.00 0.47 -0.04 -0.55 8.60 8.49 1mphA32 GLU 34 HA -0.00 -0.04 0.81 -0.75 4.29 4.30 1mphA32 GLU 34 HB2 0.00 -0.05 -0.17 -0.04 2.09 1.84 1mphA32 GLU 34 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 1mphA32 GLU 34 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.29 1mphA32 GLU 34 HG3 -0.00 0.01 -0.10 -0.04 2.34 2.20 1mphA32 MET 35 H -0.06 0.71 0.35 -0.55 8.47 8.92 1mphA32 MET 35 HA -0.08 0.26 0.93 -0.75 4.52 4.88 1mphA32 MET 35 HB2 -0.27 0.01 -0.08 -0.04 2.15 1.77 1mphA32 MET 35 HB3 -0.10 -0.01 -0.22 -0.04 2.03 1.65 1mphA32 MET 35 HG2 -0.10 0.07 -0.14 -0.04 2.63 2.42 1mphA32 MET 35 HG3 -0.44 -0.02 -0.19 -0.04 2.56 1.86 1mphA32 MET 35 HE3 -0.53 -0.00 -0.22 -0.04 2.10 1.31 1mphA32 GLY 36 H -0.11 0.51 0.32 -0.55 8.43 8.61 1mphA32 GLY 36 HA2 -0.27 0.35 1.01 -0.51 4.01 4.60 1mphA32 GLY 36 HA3 -0.17 -0.00 0.28 -0.51 4.01 3.60 1mphA32 PHE 37 H -0.20 0.48 0.25 -0.55 8.34 8.31 1mphA32 PHE 37 HA -0.03 0.19 0.89 -0.75 4.62 4.91 1mphA32 PHE 37 HB2 -0.07 0.12 0.29 -0.04 3.15 3.45 1mphA32 PHE 37 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 1mphA32 PHE 37 HD2 -0.05 0.10 -0.09 -0.04 7.28 7.20 1mphA32 PHE 37 HE2 -0.01 -0.04 -0.17 -0.04 7.38 7.12 1mphA32 PHE 37 HZ -0.05 -0.03 -0.16 -0.04 7.32 7.03 1mphA32 TYR 38 H 0.27 0.80 0.30 -0.55 8.29 9.11 1mphA32 TYR 38 HA 0.16 0.22 0.82 -0.75 4.56 5.01 1mphA32 TYR 38 HB2 0.10 0.03 -0.04 -0.04 3.06 3.11 1mphA32 TYR 38 HB3 0.03 -0.20 0.01 -0.04 2.98 2.78 1mphA32 TYR 38 HD2 0.08 0.14 -0.23 -0.04 7.15 7.10 1mphA32 TYR 38 HE2 0.02 0.00 -0.13 -0.04 6.85 6.70 1mphA32 LYS 39 H 0.26 0.24 0.15 -0.55 8.42 8.52 1mphA32 LYS 39 HA 0.01 0.16 0.62 -0.75 4.32 4.35 1mphA32 LYS 39 HB2 0.30 0.13 0.07 -0.04 1.87 2.33 1mphA32 LYS 39 HB3 0.15 -0.12 0.08 -0.04 1.79 1.86 1mphA32 LYS 39 HG2 0.18 -0.05 -0.04 -0.04 1.46 1.50 1mphA32 LYS 39 HG3 0.27 0.06 0.10 -0.04 1.46 1.84 1mphA32 LYS 39 HD2 0.26 0.06 0.02 -0.04 1.69 1.98 1mphA32 LYS 39 HD3 0.15 -0.03 0.00 -0.04 1.68 1.75 1mphA32 LYS 39 HE2 0.13 -0.04 0.00 -0.04 2.99 3.05 1mphA32 LYS 39 HE3 0.24 0.02 0.03 -0.04 2.99 3.23 1mphA32 ASP 40 H -0.01 0.09 0.10 -0.55 8.40 8.03 1mphA32 ASP 40 HA -0.43 0.21 0.41 -0.75 4.63 4.07 1mphA32 ASP 40 HB2 0.16 -0.02 0.18 -0.04 2.71 2.99 1mphA32 ASP 40 HB3 0.21 0.22 -0.22 -0.04 2.70 2.87 1mphA32 ALA 41 H -0.59 0.22 0.12 -0.55 8.40 7.61 1mphA32 ALA 41 HA -0.98 0.17 0.38 -0.75 4.34 3.15 1mphA32 ALA 41 HB3 -0.19 0.04 0.07 -0.04 1.41 1.29 1mphA32 LYS 42 H -0.19 0.08 -0.09 -0.55 8.42 7.67 1mphA32 LYS 42 HA -0.11 0.17 0.45 -0.75 4.32 4.08 1mphA32 LYS 42 HB2 -0.05 -0.03 0.05 -0.04 1.87 1.80 1mphA32 LYS 42 HB3 -0.04 0.09 0.02 -0.04 1.79 1.82 1mphA32 LYS 42 HG2 -0.05 0.07 0.01 -0.04 1.46 1.45 1mphA32 LYS 42 HG3 -0.05 -0.09 0.06 -0.04 1.46 1.34 1mphA32 LYS 42 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.67 1mphA32 LYS 42 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 1mphA32 LYS 42 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 1mphA32 LYS 42 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1mphA32 SER 43 H -0.13 -0.00 -0.28 -0.55 8.46 7.50 1mphA32 SER 43 HA -0.02 0.08 0.44 -0.75 4.49 4.24 1mphA32 SER 43 HB2 0.01 -0.17 0.21 -0.04 3.95 3.96 1mphA32 SER 43 HB3 0.15 0.33 0.23 -0.04 3.93 4.59 1mphA32 ALA 44 H -0.35 0.25 -0.38 -0.55 8.40 7.37 1mphA32 ALA 44 HA -1.85 0.08 0.35 -0.75 4.34 2.17 1mphA32 ALA 44 HB3 -0.41 0.03 -0.00 -0.04 1.41 0.99 1mphA32 ALA 45 H -0.24 0.17 -0.33 -0.55 8.40 7.46 1mphA32 ALA 45 HA -0.13 0.09 0.48 -0.75 4.34 4.03 1mphA32 ALA 45 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.35 1mphA32 SER 46 H -0.10 0.55 0.02 -0.55 8.46 8.38 1mphA32 SER 46 HA -0.03 0.05 0.46 -0.75 4.49 4.22 1mphA32 SER 46 HB2 -0.02 -0.11 0.12 -0.04 3.95 3.90 1mphA32 SER 46 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 1mphA32 GLY 47 H -0.02 0.16 0.04 -0.55 8.43 8.07 1mphA32 GLY 47 HA2 0.13 0.06 0.18 -0.51 4.01 3.86 1mphA32 GLY 47 HA3 0.06 0.16 0.82 -0.51 4.01 4.54 1mphA32 ILE 48 H 0.15 0.48 0.22 -0.55 8.25 8.55 1mphA32 ILE 48 HA 0.09 0.25 0.91 -0.75 4.18 4.68 1mphA32 ILE 48 HB 0.10 -0.22 0.25 -0.04 1.89 1.98 1mphA32 ILE 48 HG12 0.05 0.08 -0.03 -0.04 1.49 1.55 1mphA32 ILE 48 HG13 0.05 -0.02 -0.32 -0.04 1.21 0.87 1mphA32 ILE 48 HG23 0.09 0.01 -0.01 -0.04 0.93 0.99 1mphA32 ILE 48 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.80 1mphA32 PRO 49 HA 0.02 0.11 0.47 -0.51 4.44 4.54 1mphA32 PRO 49 HB2 0.02 0.15 -0.07 -0.04 2.28 2.33 1mphA32 PRO 49 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 1mphA32 PRO 49 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 1mphA32 PRO 49 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1mphA32 PRO 49 HD2 0.06 0.04 0.24 -0.04 3.68 3.98 1mphA32 PRO 49 HD3 0.08 0.30 0.06 -0.04 3.65 4.05 1mphA32 TYR 50 H 0.11 0.43 0.23 -0.55 8.29 8.51 1mphA32 TYR 50 HA 0.01 0.06 0.80 -0.75 4.56 4.67 1mphA32 TYR 50 HB2 0.09 -0.15 -0.36 -0.04 3.06 2.59 1mphA32 TYR 50 HB3 0.07 0.07 -0.16 -0.04 2.98 2.92 1mphA32 TYR 50 HD2 0.04 -0.02 -0.17 -0.04 7.15 6.96 1mphA32 TYR 50 HE2 -0.06 -0.04 -0.01 -0.04 6.85 6.69 1mphA32 HIS 51 H -0.46 0.07 0.06 -0.55 8.41 7.53 1mphA32 HIS 51 HA -0.21 -0.00 0.27 -0.75 4.63 3.94 1mphA32 HIS 51 HB2 -0.04 0.15 -0.46 -0.04 3.26 2.87 1mphA32 HIS 51 HB3 -0.10 -0.09 0.11 -0.04 3.20 3.07 1mphA32 HIS 51 HD2 -0.23 0.01 -0.09 -0.04 6.97 6.61 1mphA32 HIS 51 HE1 -0.11 0.01 0.01 -0.04 7.75 7.63 1mphA32 SER 52 H 0.13 0.06 0.09 -0.55 8.46 8.20 1mphA32 SER 52 HA -0.01 0.13 0.51 -0.75 4.49 4.37 1mphA32 SER 52 HB2 0.04 -0.07 0.15 -0.04 3.95 4.03 1mphA32 SER 52 HB3 0.01 0.03 0.02 -0.04 3.93 3.96 1mphA32 GLU 53 H 0.03 0.01 0.03 -0.55 8.60 8.13 1mphA32 GLU 53 HA 0.03 0.08 0.56 -0.75 4.29 4.21 1mphA32 GLU 53 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 1mphA32 GLU 53 HB3 0.04 0.07 -0.02 -0.04 1.99 2.05 1mphA32 GLU 53 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 1mphA32 GLU 53 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 1mphA32 VAL 54 H 0.03 0.19 0.19 -0.55 8.24 8.10 1mphA32 VAL 54 HA 0.10 0.20 0.78 -0.75 4.13 4.45 1mphA32 VAL 54 HB -0.04 0.00 0.08 -0.04 2.12 2.13 1mphA32 VAL 54 HG13 -0.15 -0.10 0.08 -0.04 0.97 0.76 1mphA32 VAL 54 HG23 0.01 0.05 -0.04 -0.04 0.95 0.93 1mphA32 PRO 55 HA -0.04 0.20 0.72 -0.51 4.44 4.81 1mphA32 PRO 55 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1mphA32 PRO 55 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1mphA32 PRO 55 HG2 0.01 0.02 0.14 -0.04 2.03 2.17 1mphA32 PRO 55 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1mphA32 PRO 55 HD2 0.03 0.05 0.21 -0.04 3.68 3.92 1mphA32 PRO 55 HD3 0.01 0.10 0.27 -0.04 3.65 3.99 1mphA32 VAL 56 H -0.05 0.78 0.37 -0.55 8.24 8.79 1mphA32 VAL 56 HA 0.06 0.10 0.89 -0.75 4.13 4.43 1mphA32 VAL 56 HB 0.08 0.04 -0.01 -0.04 2.12 2.19 1mphA32 VAL 56 HG13 0.15 -0.01 -0.09 -0.04 0.97 0.98 1mphA32 VAL 56 HG23 0.22 0.03 -0.32 -0.04 0.95 0.84 1mphA32 SER 57 H 0.05 0.12 0.16 -0.55 8.46 8.25 1mphA32 SER 57 HA 0.02 0.10 0.68 -0.75 4.49 4.53 1mphA32 SER 57 HB2 0.04 -0.05 0.14 -0.04 3.95 4.03 1mphA32 SER 57 HB3 0.03 0.08 0.15 -0.04 3.93 4.14 1mphA32 LEU 58 H 0.02 0.57 0.09 -0.55 8.37 8.50 1mphA32 LEU 58 HA 0.05 0.11 0.69 -0.75 4.35 4.45 1mphA32 LEU 58 HB2 0.00 -0.01 -0.31 -0.04 1.64 1.28 1mphA32 LEU 58 HB3 0.01 -0.01 -0.18 -0.04 1.64 1.42 1mphA32 LEU 58 HG 0.04 0.06 0.04 -0.04 1.64 1.74 1mphA32 LEU 58 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1mphA32 LEU 58 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75 1mphA32 LYS 59 H 0.03 0.06 -0.18 -0.55 8.42 7.78 1mphA32 LYS 59 HA 0.02 0.20 0.81 -0.75 4.32 4.60 1mphA32 LYS 59 HB2 0.02 0.01 0.15 -0.04 1.87 2.01 1mphA32 LYS 59 HB3 0.02 -0.03 0.15 -0.04 1.79 1.90 1mphA32 LYS 59 HG2 0.02 0.09 0.06 -0.04 1.46 1.58 1mphA32 LYS 59 HG3 0.01 -0.04 0.05 -0.04 1.46 1.45 1mphA32 LYS 59 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 1mphA32 LYS 59 HD3 0.02 0.03 -0.11 -0.04 1.68 1.58 1mphA32 LYS 59 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1mphA32 LYS 59 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1mphA32 GLU 60 H 0.02 0.77 0.18 -0.55 8.60 9.03 1mphA32 GLU 60 HA 0.03 0.15 0.33 -0.75 4.29 4.04 1mphA32 GLU 60 HB2 0.03 0.11 0.12 -0.04 2.09 2.31 1mphA32 GLU 60 HB3 0.03 -0.04 0.16 -0.04 1.99 2.10 1mphA32 GLU 60 HG2 0.02 0.08 0.03 -0.04 2.34 2.42 1mphA32 GLU 60 HG3 0.02 -0.09 -0.25 -0.04 2.34 1.98 1mphA32 ALA 61 H 0.04 0.26 -0.16 -0.55 8.40 8.00 1mphA32 ALA 61 HA 0.07 0.10 0.60 -0.75 4.34 4.35 1mphA32 ALA 61 HB3 0.08 -0.01 -0.15 -0.04 1.41 1.29 1mphA32 ILE 62 H 0.07 0.52 0.21 -0.55 8.25 8.50 1mphA32 ILE 62 HA 0.05 0.09 0.61 -0.75 4.18 4.18 1mphA32 ILE 62 HB 0.06 -0.02 0.16 -0.04 1.89 2.05 1mphA32 ILE 62 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 1mphA32 ILE 62 HG13 0.05 0.11 0.07 -0.04 1.21 1.40 1mphA32 ILE 62 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.84 1mphA32 ILE 62 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.85 1mphA32 CYS 63 H 0.06 0.22 0.13 -0.55 8.50 8.35 1mphA32 CYS 63 HA 0.16 0.27 0.90 -0.75 4.58 5.15 1mphA32 CYS 63 HB2 0.06 0.09 -0.14 -0.04 2.97 2.95 1mphA32 CYS 63 HB3 0.04 -0.05 0.08 -0.04 2.97 3.01 1mphA32 GLU 64 H 0.13 0.81 0.21 -0.55 8.60 9.20 1mphA32 GLU 64 HA 0.07 0.13 0.91 -0.75 4.29 4.65 1mphA32 GLU 64 HB2 0.06 -0.05 0.15 -0.04 2.09 2.21 1mphA32 GLU 64 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 1mphA32 GLU 64 HG2 0.05 0.03 -0.14 -0.04 2.34 2.23 1mphA32 GLU 64 HG3 0.06 0.05 -0.15 -0.04 2.34 2.26 1mphA32 VAL 65 H 0.08 0.19 0.13 -0.55 8.24 8.10 1mphA32 VAL 65 HA 0.20 0.05 0.52 -0.75 4.13 4.15 1mphA32 VAL 65 HB 0.11 0.04 0.02 -0.04 2.12 2.25 1mphA32 VAL 65 HG13 0.06 0.02 0.10 -0.04 0.97 1.12 1mphA32 VAL 65 HG23 0.11 -0.02 -0.15 -0.04 0.95 0.84 1mphA32 ALA 66 H 0.16 0.78 0.38 -0.55 8.40 9.17 1mphA32 ALA 66 HA 0.09 0.12 0.81 -0.75 4.34 4.60 1mphA32 ALA 66 HB3 0.07 -0.00 -0.04 -0.04 1.41 1.40 1mphA32 LEU 67 H 0.07 0.25 -0.08 -0.55 8.37 8.07 1mphA32 LEU 67 HA 0.03 -0.04 0.44 -0.75 4.35 4.03 1mphA32 LEU 67 HB2 0.05 0.04 0.10 -0.04 1.64 1.79 1mphA32 LEU 67 HB3 0.03 0.03 0.07 -0.04 1.64 1.72 1mphA32 LEU 67 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 1mphA32 LEU 67 HD13 -0.01 -0.02 0.08 -0.04 0.93 0.94 1mphA32 LEU 67 HD23 0.03 0.02 -0.00 -0.04 0.89 0.89 1mphA32 ASP 68 H 0.05 0.10 -0.33 -0.55 8.40 7.68 1mphA32 ASP 68 HA 0.00 0.28 0.69 -0.75 4.63 4.85 1mphA32 ASP 68 HB2 -0.01 0.01 -0.16 -0.04 2.71 2.50 1mphA32 ASP 68 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 1mphA32 TYR 69 H 0.15 0.72 -0.01 -0.55 8.29 8.60 1mphA32 TYR 69 HA 0.03 0.10 0.64 -0.75 4.56 4.58 1mphA32 TYR 69 HB2 0.07 -0.02 0.01 -0.04 3.06 3.07 1mphA32 TYR 69 HB3 0.08 0.06 0.12 -0.04 2.98 3.20 1mphA32 TYR 69 HD2 0.13 -0.01 -0.03 -0.04 7.15 7.21 1mphA32 TYR 69 HE2 0.15 0.01 -0.06 -0.04 6.85 6.92 1mphA32 LYS 70 H -0.06 0.35 -0.07 -0.55 8.42 8.08 1mphA32 LYS 70 HA -0.11 0.01 0.29 -0.75 4.32 3.76 1mphA32 LYS 70 HB2 -0.40 0.19 0.11 -0.04 1.87 1.72 1mphA32 LYS 70 HB3 -0.18 0.01 0.08 -0.04 1.79 1.66 1mphA32 LYS 70 HG2 -0.18 -0.00 -0.01 -0.04 1.46 1.22 1mphA32 LYS 70 HG3 -0.68 -0.03 -0.33 -0.04 1.46 0.39 1mphA32 LYS 70 HD2 -0.27 0.02 -0.06 -0.04 1.69 1.34 1mphA32 LYS 70 HD3 -0.17 0.02 -0.02 -0.04 1.68 1.46 1mphA32 LYS 70 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1mphA32 LYS 70 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1mphA32 LYS 71 H -0.05 0.07 -0.12 -0.55 8.42 7.77 1mphA32 LYS 71 HA -0.04 -0.02 0.18 -0.75 4.32 3.69 1mphA32 LYS 71 HB2 -0.06 0.27 0.06 -0.04 1.87 2.09 1mphA32 LYS 71 HB3 -0.05 -0.02 0.16 -0.04 1.79 1.85 1mphA32 LYS 71 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.36 1mphA32 LYS 71 HG3 -0.04 -0.10 -0.11 -0.04 1.46 1.17 1mphA32 LYS 71 HD2 -0.06 0.11 -0.30 -0.04 1.69 1.40 1mphA32 LYS 71 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.54 1mphA32 LYS 71 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 1mphA32 LYS 71 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.88 1mphA32 LYS 72 H -0.02 -0.05 -0.73 -0.55 8.42 7.06 1mphA32 LYS 72 HA -0.05 0.16 0.77 -0.75 4.32 4.44 1mphA32 LYS 72 HB2 0.15 0.01 -0.00 -0.04 1.87 1.99 1mphA32 LYS 72 HB3 0.01 -0.01 -0.10 -0.04 1.79 1.65 1mphA32 LYS 72 HG2 -0.13 0.07 -0.29 -0.04 1.46 1.07 1mphA32 LYS 72 HG3 -0.05 0.30 -0.24 -0.04 1.46 1.42 1mphA32 LYS 72 HD2 0.23 -0.02 -0.06 -0.04 1.69 1.80 1mphA32 LYS 72 HD3 -0.44 -0.05 -0.08 -0.04 1.68 1.06 1mphA32 LYS 72 HE2 -0.08 0.06 -0.04 -0.04 2.99 2.89 1mphA32 LYS 72 HE3 -0.61 -0.03 -0.05 -0.04 2.99 2.26 1mphA32 LYS 73 H -0.02 0.21 0.02 -0.55 8.42 8.07 1mphA32 LYS 73 HA -0.14 0.34 0.84 -0.75 4.32 4.60 1mphA32 LYS 73 HB2 -0.47 -0.02 -0.01 -0.04 1.87 1.32 1mphA32 LYS 73 HB3 -0.12 -0.03 0.03 -0.04 1.79 1.63 1mphA32 LYS 73 HG2 -0.00 0.00 0.05 -0.04 1.46 1.48 1mphA32 LYS 73 HG3 0.10 0.07 0.09 -0.04 1.46 1.68 1mphA32 LYS 73 HD2 0.22 -0.03 -0.03 -0.04 1.69 1.81 1mphA32 LYS 73 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 1mphA32 LYS 73 HE2 0.07 -0.02 0.02 -0.04 2.99 3.01 1mphA32 LYS 73 HE3 0.04 0.02 0.02 -0.04 2.99 3.03 1mphA32 HIS 74 H -0.23 0.49 0.31 -0.55 8.41 8.43 1mphA32 HIS 74 HA 0.13 -0.04 0.29 -0.75 4.63 4.26 1mphA32 HIS 74 HB2 0.11 0.25 0.05 -0.04 3.26 3.63 1mphA32 HIS 74 HB3 0.14 -0.08 -0.09 -0.04 3.20 3.13 1mphA32 HIS 74 HD2 0.05 0.22 -0.33 -0.04 6.97 6.87 1mphA32 HIS 74 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1mphA32 VAL 75 H 0.15 0.41 0.06 -0.55 8.24 8.30 1mphA32 VAL 75 HA 0.15 0.28 0.97 -0.75 4.13 4.77 1mphA32 VAL 75 HB 0.15 0.06 0.01 -0.04 2.12 2.29 1mphA32 VAL 75 HG13 0.07 0.00 -0.28 -0.04 0.97 0.72 1mphA32 VAL 75 HG23 0.14 0.02 -0.37 -0.04 0.95 0.70 1mphA32 PHE 76 H -0.21 0.67 0.30 -0.55 8.34 8.55 1mphA32 PHE 76 HA 0.07 0.09 0.96 -0.75 4.62 4.99 1mphA32 PHE 76 HB2 0.10 0.03 -0.23 -0.04 3.15 3.00 1mphA32 PHE 76 HB3 0.11 -0.05 -0.20 -0.04 3.06 2.87 1mphA32 PHE 76 HD2 0.13 -0.02 -0.24 -0.04 7.28 7.11 1mphA32 PHE 76 HE2 -0.18 -0.00 -0.16 -0.04 7.38 6.99 1mphA32 PHE 76 HZ -0.89 0.02 -0.15 -0.04 7.32 6.26 1mphA32 LYS 77 H 0.15 0.89 0.27 -0.55 8.42 9.17 1mphA32 LYS 77 HA -0.03 0.12 0.76 -0.75 4.32 4.41 1mphA32 LYS 77 HB2 -0.06 -0.02 0.03 -0.04 1.87 1.78 1mphA32 LYS 77 HB3 0.03 -0.04 0.20 -0.04 1.79 1.95 1mphA32 LYS 77 HG2 0.00 0.00 -0.23 -0.04 1.46 1.19 1mphA32 LYS 77 HG3 -0.06 0.02 -0.14 -0.04 1.46 1.23 1mphA32 LYS 77 HD2 -0.07 0.00 -0.10 -0.04 1.69 1.48 1mphA32 LYS 77 HD3 -0.13 -0.02 -0.08 -0.04 1.68 1.42 1mphA32 LYS 77 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 1mphA32 LYS 77 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1mphA32 LEU 78 H 0.13 0.79 0.39 -0.55 8.37 9.14 1mphA32 LEU 78 HA 0.23 0.24 0.86 -0.75 4.35 4.92 1mphA32 LEU 78 HB2 0.55 0.09 0.15 -0.04 1.64 2.39 1mphA32 LEU 78 HB3 0.41 -0.07 0.03 -0.04 1.64 1.97 1mphA32 LEU 78 HG 0.44 -0.06 -0.17 -0.04 1.64 1.81 1mphA32 LEU 78 HD13 0.15 -0.01 -0.15 -0.04 0.93 0.88 1mphA32 LEU 78 HD23 0.18 0.01 -0.28 -0.04 0.89 0.75 1mphA32 ARG 79 H 0.13 0.85 0.24 -0.55 8.46 9.13 1mphA32 ARG 79 HA 0.09 0.19 0.92 -0.75 4.34 4.78 1mphA32 ARG 79 HB2 0.06 -0.07 -0.04 -0.04 1.90 1.80 1mphA32 ARG 79 HB3 0.07 -0.05 0.19 -0.04 1.80 1.96 1mphA32 ARG 79 HG2 0.08 0.07 -0.17 -0.04 1.67 1.61 1mphA32 ARG 79 HG3 0.08 0.09 -0.07 -0.04 1.67 1.73 1mphA32 ARG 79 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1mphA32 ARG 79 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 1mphA32 LEU 80 H 0.14 0.53 0.11 -0.55 8.37 8.60 1mphA32 LEU 80 HA 0.11 0.06 0.45 -0.75 4.35 4.22 1mphA32 LEU 80 HB2 0.14 -0.10 0.08 -0.04 1.64 1.72 1mphA32 LEU 80 HB3 0.13 0.06 0.12 -0.04 1.64 1.91 1mphA32 LEU 80 HG 0.32 0.18 0.01 -0.04 1.64 2.10 1mphA32 LEU 80 HD13 0.31 0.00 -0.06 -0.04 0.93 1.14 1mphA32 LEU 80 HD23 0.21 -0.01 -0.20 -0.04 0.89 0.84 1mphA32 SER 81 H 0.07 0.20 0.08 -0.55 8.46 8.27 1mphA32 SER 81 HA 0.06 0.13 0.36 -0.75 4.49 4.28 1mphA32 SER 81 HB2 0.04 -0.05 -0.00 -0.04 3.95 3.90 1mphA32 SER 81 HB3 0.04 0.14 0.13 -0.04 3.93 4.20 1mphA32 ASP 82 H 0.07 -0.00 -0.43 -0.55 8.40 7.49 1mphA32 ASP 82 HA 0.03 0.10 0.45 -0.75 4.63 4.46 1mphA32 ASP 82 HB2 0.05 -0.01 0.10 -0.04 2.71 2.81 1mphA32 ASP 82 HB3 0.05 -0.08 0.02 -0.04 2.70 2.65 1mphA32 GLY 83 H 0.08 0.35 -0.35 -0.55 8.43 7.96 1mphA32 GLY 83 HA2 0.20 0.05 0.22 -0.51 4.01 3.97 1mphA32 GLY 83 HA3 0.15 0.16 0.74 -0.51 4.01 4.55 1mphA32 ASN 84 H -0.04 0.02 -0.18 -0.55 8.53 7.79 1mphA32 ASN 84 HA -0.31 0.17 0.48 -0.75 4.76 4.35 1mphA32 ASN 84 HB2 0.05 -0.10 0.10 -0.04 2.88 2.90 1mphA32 ASN 84 HB3 -0.56 0.03 0.02 -0.04 2.79 2.24 1mphA32 ASN 84 HD21 -0.11 -0.02 0.04 -0.04 7.03 6.91 1mphA32 ASN 84 HD22 -0.13 0.01 0.04 -0.04 7.74 7.62 1mphA32 GLU 85 H -0.21 0.65 0.42 -0.55 8.60 8.92 1mphA32 GLU 85 HA -0.06 0.35 1.09 -0.75 4.29 4.92 1mphA32 GLU 85 HB2 0.10 -0.05 0.24 -0.04 2.09 2.33 1mphA32 GLU 85 HB3 -0.05 -0.07 0.01 -0.04 1.99 1.83 1mphA32 GLU 85 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 1mphA32 GLU 85 HG3 0.15 0.18 -0.05 -0.04 2.34 2.58 1mphA32 TYR 86 H 0.02 0.80 0.38 -0.55 8.29 8.94 1mphA32 TYR 86 HA -0.30 0.19 1.10 -0.75 4.56 4.79 1mphA32 TYR 86 HB2 -0.07 0.02 0.05 -0.04 3.06 3.01 1mphA32 TYR 86 HB3 -0.75 -0.03 -0.12 -0.04 2.98 2.04 1mphA32 TYR 86 HD2 -0.10 0.00 -0.20 -0.04 7.15 6.82 1mphA32 TYR 86 HE2 -0.06 -0.02 -0.10 -0.04 6.85 6.63 1mphA32 LEU 87 H -0.45 0.75 0.39 -0.55 8.37 8.50 1mphA32 LEU 87 HA -0.25 0.18 0.90 -0.75 4.35 4.43 1mphA32 LEU 87 HB2 -0.56 -0.02 0.12 -0.04 1.64 1.14 1mphA32 LEU 87 HB3 -0.24 0.00 -0.04 -0.04 1.64 1.31 1mphA32 LEU 87 HG -0.37 0.05 0.04 -0.04 1.64 1.32 1mphA32 LEU 87 HD13 -0.50 0.01 -0.06 -0.04 0.93 0.34 1mphA32 LEU 87 HD23 -0.25 -0.02 -0.21 -0.04 0.89 0.37 1mphA32 PHE 88 H -0.40 0.74 0.37 -0.55 8.34 8.50 1mphA32 PHE 88 HA -0.22 0.44 1.06 -0.75 4.62 5.15 1mphA32 PHE 88 HB2 -2.24 0.01 0.14 -0.04 3.15 1.02 1mphA32 PHE 88 HB3 -0.89 -0.02 -0.09 -0.04 3.06 2.02 1mphA32 PHE 88 HD2 -0.21 0.04 -0.18 -0.04 7.28 6.89 1mphA32 PHE 88 HE2 0.04 0.01 -0.16 -0.04 7.38 7.23 1mphA32 PHE 88 HZ 0.05 0.02 -0.17 -0.04 7.32 7.18 1mphA32 GLN 89 H 0.20 0.68 0.32 -0.55 8.47 9.12 1mphA32 GLN 89 HA 0.09 0.11 0.80 -0.75 4.36 4.61 1mphA32 GLN 89 HB2 -0.05 -0.00 -0.00 -0.04 2.15 2.06 1mphA32 GLN 89 HB3 -0.01 -0.10 0.14 -0.04 2.02 2.00 1mphA32 GLN 89 HG2 0.04 0.21 -0.07 -0.04 2.40 2.54 1mphA32 GLN 89 HG3 -0.15 -0.06 -0.11 -0.04 2.39 2.03 1mphA32 GLN 89 HE21 0.05 0.59 -0.15 -0.04 6.97 7.42 1mphA32 GLN 89 HE22 -0.01 -0.13 -0.11 -0.04 7.69 7.40 1mphA32 ALA 90 H 0.20 0.63 0.34 -0.55 8.40 9.02 1mphA32 ALA 90 HA 0.22 0.13 0.77 -0.75 4.34 4.71 1mphA32 ALA 90 HB3 0.36 -0.00 0.10 -0.04 1.41 1.82 1mphA32 LYS 91 H 0.18 0.09 0.20 -0.55 8.42 8.33 1mphA32 LYS 91 HA 0.08 0.20 0.63 -0.75 4.32 4.48 1mphA32 LYS 91 HB2 0.06 0.02 0.09 -0.04 1.87 2.00 1mphA32 LYS 91 HB3 0.10 0.04 0.10 -0.04 1.79 1.99 1mphA32 LYS 91 HG2 0.10 -0.21 0.17 -0.04 1.46 1.48 1mphA32 LYS 91 HG3 0.06 -0.00 -0.06 -0.04 1.46 1.42 1mphA32 LYS 91 HD2 0.11 0.02 0.04 -0.04 1.69 1.82 1mphA32 LYS 91 HD3 0.17 0.07 0.09 -0.04 1.68 1.97 1mphA32 LYS 91 HE2 0.09 -0.10 0.05 -0.04 2.99 2.99 1mphA32 LYS 91 HE3 0.07 0.01 0.03 -0.04 2.99 3.06 1mphA32 ASP 92 H 0.07 0.04 0.10 -0.55 8.40 8.07 1mphA32 ASP 92 HA -0.27 0.28 0.72 -0.75 4.63 4.61 1mphA32 ASP 92 HB2 -0.03 0.16 -0.12 -0.04 2.71 2.68 1mphA32 ASP 92 HB3 -0.03 -0.14 0.03 -0.04 2.70 2.51 1mphA32 ASP 93 H -0.45 0.24 0.15 -0.55 8.40 7.79 1mphA32 ASP 93 HA 0.00 0.13 0.44 -0.75 4.63 4.44 1mphA32 ASP 93 HB2 -0.17 0.06 0.14 -0.04 2.71 2.70 1mphA32 ASP 93 HB3 -0.03 0.03 0.07 -0.04 2.70 2.73 1mphA32 GLU 94 H -0.06 0.09 -0.07 -0.55 8.60 8.01 1mphA32 GLU 94 HA -0.02 0.13 0.37 -0.75 4.29 4.02 1mphA32 GLU 94 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.03 1mphA32 GLU 94 HB3 -0.04 0.10 -0.02 -0.04 1.99 1.99 1mphA32 GLU 94 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1mphA32 GLU 94 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 1mphA32 GLU 95 H 0.00 0.02 -0.33 -0.55 8.60 7.75 1mphA32 GLU 95 HA -0.08 0.12 0.38 -0.75 4.29 3.96 1mphA32 GLU 95 HB2 0.07 -0.05 0.12 -0.04 2.09 2.19 1mphA32 GLU 95 HB3 0.21 0.04 0.13 -0.04 1.99 2.33 1mphA32 GLU 95 HG2 0.10 0.04 -0.03 -0.04 2.34 2.41 1mphA32 GLU 95 HG3 0.06 0.04 0.04 -0.04 2.34 2.45 1mphA32 MET 96 H 0.15 0.38 -0.15 -0.55 8.47 8.30 1mphA32 MET 96 HA 0.33 0.05 0.31 -0.75 4.52 4.46 1mphA32 MET 96 HB2 0.30 0.11 0.07 -0.04 2.15 2.58 1mphA32 MET 96 HB3 0.18 0.06 0.12 -0.04 2.03 2.35 1mphA32 MET 96 HG2 0.26 -0.03 -0.13 -0.04 2.63 2.69 1mphA32 MET 96 HG3 0.40 0.03 -0.37 -0.04 2.56 2.57 1mphA32 MET 96 HE3 0.22 -0.02 -0.05 -0.04 2.10 2.21 1mphA32 ASN 97 H 0.05 0.58 -0.19 -0.55 8.53 8.42 1mphA32 ASN 97 HA 0.00 0.01 0.38 -0.75 4.76 4.39 1mphA32 ASN 97 HB2 0.02 0.04 0.11 -0.04 2.88 3.01 1mphA32 ASN 97 HB3 -0.01 0.09 0.09 -0.04 2.79 2.92 1mphA32 ASN 97 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 1mphA32 ASN 97 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1mphA32 THR 98 H -0.06 0.43 -0.23 -0.55 8.28 7.86 1mphA32 THR 98 HA -0.12 0.02 0.42 -0.75 4.39 3.96 1mphA32 THR 98 HB -0.35 0.09 0.13 -0.04 4.32 4.14 1mphA32 THR 98 HG23 -0.26 -0.01 -0.02 -0.04 1.22 0.90 1mphA32 TRP 99 H -0.07 0.57 -0.14 -0.55 7.97 7.80 1mphA32 TRP 99 HA -0.18 0.05 0.32 -0.75 4.62 4.05 1mphA32 TRP 99 HB2 -0.47 0.08 0.12 -0.04 3.23 2.91 1mphA32 TRP 99 HB3 -0.68 -0.02 -0.12 -0.04 3.23 2.37 1mphA32 TRP 99 HD1 0.07 -0.12 -0.40 -0.04 7.22 6.73 1mphA32 TRP 99 HE1 0.06 -0.04 -0.11 -0.04 10.20 10.06 1mphA32 TRP 99 HE3 -0.15 -0.02 -0.11 -0.04 7.59 7.28 1mphA32 TRP 99 HZ2 -0.10 -0.03 -0.36 -0.04 7.44 6.91 1mphA32 TRP 99 HZ3 -0.14 0.05 -0.21 -0.04 7.13 6.78 1mphA32 TRP 99 HH2 -0.19 0.13 -0.12 -0.04 7.19 6.97 1mphA32 ILE 100 H -0.14 0.58 -0.13 -0.55 8.25 8.01 1mphA32 ILE 100 HA -0.15 0.01 0.32 -0.75 4.18 3.61 1mphA32 ILE 100 HB -0.06 0.10 0.12 -0.04 1.89 2.00 1mphA32 ILE 100 HG12 -0.12 -0.05 -0.14 -0.04 1.49 1.13 1mphA32 ILE 100 HG13 -0.38 0.10 -0.03 -0.04 1.21 0.86 1mphA32 ILE 100 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1mphA32 ILE 100 HD13 0.04 -0.03 -0.13 -0.04 0.88 0.72 1mphA32 GLN 101 H -0.05 0.46 -0.23 -0.55 8.47 8.10 1mphA32 GLN 101 HA -0.02 0.01 0.43 -0.75 4.36 4.02 1mphA32 GLN 101 HB2 -0.06 0.10 0.15 -0.04 2.15 2.30 1mphA32 GLN 101 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.94 1mphA32 GLN 101 HG2 -0.03 0.03 0.11 -0.04 2.40 2.46 1mphA32 GLN 101 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 1mphA32 GLN 101 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1mphA32 GLN 101 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1mphA32 ALA 102 H -0.06 0.52 -0.15 -0.55 8.40 8.16 1mphA32 ALA 102 HA -0.04 0.04 0.40 -0.75 4.34 3.99 1mphA32 ALA 102 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1mphA32 ILE 103 H 0.01 0.44 -0.26 -0.55 8.25 7.89 1mphA32 ILE 103 HA 0.04 0.06 0.44 -0.75 4.18 3.96 1mphA32 ILE 103 HB 0.00 0.04 0.09 -0.04 1.89 1.98 1mphA32 ILE 103 HG12 0.05 -0.06 -0.11 -0.04 1.49 1.33 1mphA32 ILE 103 HG13 0.13 0.03 -0.06 -0.04 1.21 1.27 1mphA32 ILE 103 HG23 0.07 -0.01 -0.26 -0.04 0.93 0.68 1mphA32 ILE 103 HD13 -0.02 -0.07 -0.25 -0.04 0.88 0.50 1mphA32 SER 104 H 0.00 0.60 -0.01 -0.55 8.46 8.51 1mphA32 SER 104 HA 0.02 0.16 0.47 -0.75 4.49 4.39 1mphA32 SER 104 HB2 0.01 -0.07 0.06 -0.04 3.95 3.91 1mphA32 SER 104 HB3 0.01 -0.06 0.16 -0.04 3.93 4.01 1mphA32 SER 105 H -0.00 0.37 -0.37 -0.55 8.46 7.91 1mphA32 SER 105 HA 0.00 0.04 0.53 -0.75 4.49 4.30 1mphA32 SER 105 HB2 -0.01 0.07 0.10 -0.04 3.95 4.07 1mphA32 SER 105 HB3 -0.01 -0.10 0.18 -0.04 3.93 3.96 1mphA32 ALA 106 H 0.01 0.32 -0.94 -0.55 8.40 7.24 1mphA32 ALA 106 HA 0.00 0.19 0.55 -0.75 4.34 4.34 1mphA32 ALA 106 HB3 0.02 0.00 0.23 -0.04 1.41 1.62