============================================================================= 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 -7.410 -1.053 -11.620 -99.200 -91.000 HIS 9 0.900 -23.447 -0.083 -7.198 -99.200 -91.000 TRP 11 1.040 -33.254 -4.337 -10.470 -99.200 -91.000 TRP6 11 1.020 -32.939 -6.629 -9.945 -99.200 -91.000 HIS 14 0.900 -38.642 -6.642 -4.261 -99.200 -91.000 TRP 23 1.040 -20.980 5.698 -14.351 -99.200 -91.000 TRP6 23 1.020 -20.393 3.659 -15.411 -99.200 -91.000 HIS 24 0.900 -15.143 3.575 -6.204 -99.200 -91.000 TYR 27 0.840 -7.225 -5.919 -10.915 -99.200 -91.000 PHE 37 1.000 -17.257 -6.828 -8.526 -99.200 -91.000 TYR 38 0.840 -9.878 -9.266 -5.046 -99.200 -91.000 TYR 50 0.840 -12.321 -0.484 -2.969 -99.200 -91.000 HIS 51 0.900 -15.305 -0.347 2.626 -99.200 -91.000 TYR 69 0.840 -25.933 3.964 -19.478 -99.200 -91.000 HIS 74 0.900 -15.795 0.463 -27.294 -99.200 -91.000 PHE 76 1.000 -18.617 -5.209 -19.606 -99.200 -91.000 TYR 86 0.840 -23.755 -4.920 -9.634 -99.200 -91.000 PHE 88 1.000 -19.004 -4.649 -13.930 -99.200 -91.000 TRP 99 1.040 -13.344 -6.809 -19.014 -99.200 -91.000 TRP6 99 1.020 -12.892 -8.015 -17.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mphA41 MET 1 HA -0.30 -0.08 0.22 -0.75 4.52 3.60 1mphA41 MET 1 HB2 -0.32 0.01 0.05 -0.04 2.15 1.84 1mphA41 MET 1 HB3 -0.29 -0.02 0.08 -0.04 2.03 1.76 1mphA41 MET 1 HG2 -1.11 0.01 -0.19 -0.04 2.63 1.29 1mphA41 MET 1 HG3 -2.17 -0.00 -0.28 -0.04 2.56 0.06 1mphA41 MET 1 HE3 -1.03 -0.01 -0.13 -0.04 2.10 0.89 1mphA41 GLU 2 H -0.16 0.11 0.14 -0.55 8.60 8.14 1mphA41 GLU 2 HA 0.02 0.36 1.04 -0.75 4.29 4.96 1mphA41 GLU 2 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 1mphA41 GLU 2 HB3 0.12 -0.05 0.01 -0.04 1.99 2.02 1mphA41 GLU 2 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1mphA41 GLU 2 HG3 0.08 -0.02 0.09 -0.04 2.34 2.45 1mphA41 GLY 3 H -0.33 0.64 0.31 -0.55 8.43 8.51 1mphA41 GLY 3 HA2 -0.21 -0.04 0.36 -0.51 4.01 3.60 1mphA41 GLY 3 HA3 0.11 0.08 0.42 -0.51 4.01 4.12 1mphA41 PHE 4 H 0.22 0.08 0.19 -0.55 8.34 8.27 1mphA41 PHE 4 HA 0.01 0.19 0.81 -0.75 4.62 4.88 1mphA41 PHE 4 HB2 0.13 -0.07 0.15 -0.04 3.15 3.31 1mphA41 PHE 4 HB3 0.11 0.05 -0.02 -0.04 3.06 3.17 1mphA41 PHE 4 HD2 0.19 0.06 -0.09 -0.04 7.28 7.40 1mphA41 PHE 4 HE2 0.15 0.07 -0.02 -0.04 7.38 7.55 1mphA41 PHE 4 HZ 0.09 -0.01 0.16 -0.04 7.32 7.51 1mphA41 LEU 5 H 0.30 0.78 0.46 -0.55 8.37 9.36 1mphA41 LEU 5 HA 0.15 0.14 0.71 -0.75 4.35 4.59 1mphA41 LEU 5 HB2 -0.07 0.01 -0.10 -0.04 1.64 1.44 1mphA41 LEU 5 HB3 0.14 0.01 -0.13 -0.04 1.64 1.61 1mphA41 LEU 5 HG -0.31 0.09 -0.45 -0.04 1.64 0.94 1mphA41 LEU 5 HD13 -1.65 -0.00 -0.18 -0.04 0.93 -0.95 1mphA41 LEU 5 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.62 1mphA41 ASN 6 H 0.18 0.42 0.28 -0.55 8.53 8.87 1mphA41 ASN 6 HA 0.24 0.20 0.88 -0.75 4.76 5.32 1mphA41 ASN 6 HB2 0.14 0.05 0.14 -0.04 2.88 3.17 1mphA41 ASN 6 HB3 0.41 -0.04 0.02 -0.04 2.79 3.15 1mphA41 ASN 6 HD21 0.07 -0.03 -0.13 -0.04 7.03 6.90 1mphA41 ASN 6 HD22 0.11 0.05 -0.15 -0.04 7.74 7.71 1mphA41 ARG 7 H 0.14 0.74 0.37 -0.55 8.46 9.16 1mphA41 ARG 7 HA -0.61 0.31 1.07 -0.75 4.34 4.36 1mphA41 ARG 7 HB2 -0.16 -0.03 -0.05 -0.04 1.90 1.62 1mphA41 ARG 7 HB3 -0.27 0.04 0.09 -0.04 1.80 1.62 1mphA41 ARG 7 HG2 -0.85 -0.02 -0.14 -0.04 1.67 0.62 1mphA41 ARG 7 HG3 -1.53 -0.02 -0.01 -0.04 1.67 0.07 1mphA41 ARG 7 HD2 -1.27 -0.03 -0.09 -0.04 3.22 1.78 1mphA41 ARG 7 HD3 -0.71 -0.00 -0.09 -0.04 3.22 2.38 1mphA41 LYS 8 H -0.82 0.40 0.37 -0.55 8.42 7.81 1mphA41 LYS 8 HA -0.50 0.27 0.72 -0.75 4.32 4.06 1mphA41 LYS 8 HB2 -3.05 0.00 -0.24 -0.04 1.87 -1.46 1mphA41 LYS 8 HB3 -1.10 -0.08 -0.04 -0.04 1.79 0.52 1mphA41 LYS 8 HG2 -0.47 -0.05 0.01 -0.04 1.46 0.91 1mphA41 LYS 8 HG3 -1.24 -0.05 -0.18 -0.04 1.46 -0.06 1mphA41 LYS 8 HD2 -0.18 -0.01 -0.11 -0.04 1.69 1.35 1mphA41 LYS 8 HD3 -0.36 -0.08 -0.17 -0.04 1.68 1.03 1mphA41 LYS 8 HE2 0.03 -0.06 -0.13 -0.04 2.99 2.78 1mphA41 LYS 8 HE3 -0.16 -0.07 -0.49 -0.04 2.99 2.23 1mphA41 HIS 9 H 0.04 0.22 0.14 -0.55 8.41 8.27 1mphA41 HIS 9 HA -0.03 0.18 1.00 -0.75 4.63 5.02 1mphA41 HIS 9 HB2 -0.09 -0.03 0.15 -0.04 3.26 3.24 1mphA41 HIS 9 HB3 -0.04 0.03 0.04 -0.04 3.20 3.19 1mphA41 HIS 9 HD2 -0.22 -0.02 0.10 -0.04 6.97 6.79 1mphA41 HIS 9 HE1 -0.14 0.05 -0.03 -0.04 7.75 7.59 1mphA41 GLU 10 H -0.10 0.42 0.29 -0.55 8.60 8.66 1mphA41 GLU 10 HA -0.00 0.21 0.78 -0.75 4.29 4.53 1mphA41 GLU 10 HB2 -0.08 0.02 -0.09 -0.04 2.09 1.89 1mphA41 GLU 10 HB3 -0.01 -0.00 -0.04 -0.04 1.99 1.90 1mphA41 GLU 10 HG2 -0.10 -0.01 -0.27 -0.04 2.34 1.92 1mphA41 GLU 10 HG3 -0.14 -0.02 -0.15 -0.04 2.34 1.99 1mphA41 TRP 11 H -0.00 0.24 0.10 -0.55 7.97 7.76 1mphA41 TRP 11 HA -0.08 0.16 0.58 -0.75 4.62 4.52 1mphA41 TRP 11 HB2 -0.10 0.13 -0.29 -0.04 3.23 2.93 1mphA41 TRP 11 HB3 -0.17 -0.07 0.08 -0.04 3.23 3.03 1mphA41 TRP 11 HD1 -0.06 0.03 -0.15 -0.04 7.22 7.00 1mphA41 TRP 11 HE1 -0.08 0.03 -0.08 -0.04 10.20 10.03 1mphA41 TRP 11 HE3 -0.14 -0.18 -0.20 -0.04 7.59 7.03 1mphA41 TRP 11 HZ2 -0.12 0.18 0.06 -0.04 7.44 7.52 1mphA41 TRP 11 HZ3 -0.07 -0.08 -0.51 -0.04 7.13 6.43 1mphA41 TRP 11 HH2 -0.07 0.01 -0.05 -0.04 7.19 7.04 1mphA41 GLU 12 H -0.37 0.29 0.09 -0.55 8.60 8.06 1mphA41 GLU 12 HA -0.50 0.16 0.51 -0.75 4.29 3.71 1mphA41 GLU 12 HB2 -0.09 0.04 0.22 -0.04 2.09 2.21 1mphA41 GLU 12 HB3 -0.13 0.13 0.09 -0.04 1.99 2.03 1mphA41 GLU 12 HG2 -0.00 -0.10 -0.25 -0.04 2.34 1.94 1mphA41 GLU 12 HG3 -0.12 0.02 -0.11 -0.04 2.34 2.10 1mphA41 ALA 13 H -0.76 0.12 0.04 -0.55 8.40 7.24 1mphA41 ALA 13 HA -0.20 0.18 0.53 -0.75 4.34 4.09 1mphA41 ALA 13 HB3 -0.14 0.05 0.02 -0.04 1.41 1.29 1mphA41 HIS 14 H -0.46 0.20 0.04 -0.55 8.41 7.64 1mphA41 HIS 14 HA -0.23 0.09 0.40 -0.75 4.63 4.14 1mphA41 HIS 14 HB2 -0.12 -0.02 -0.19 -0.04 3.26 2.90 1mphA41 HIS 14 HB3 -0.08 0.06 0.30 -0.04 3.20 3.43 1mphA41 HIS 14 HD2 -0.03 0.01 0.03 -0.04 6.97 6.93 1mphA41 HIS 14 HE1 0.02 -0.00 -0.02 -0.04 7.75 7.70 1mphA41 ASN 15 H 0.03 0.58 0.16 -0.55 8.53 8.75 1mphA41 ASN 15 HA 0.37 0.11 0.55 -0.75 4.76 5.03 1mphA41 ASN 15 HB2 0.01 0.06 -0.14 -0.04 2.88 2.77 1mphA41 ASN 15 HB3 0.11 -0.00 0.13 -0.04 2.79 2.98 1mphA41 ASN 15 HD21 0.22 0.07 0.07 -0.04 7.03 7.35 1mphA41 ASN 15 HD22 0.08 -0.02 -0.01 -0.04 7.74 7.75 1mphA41 LYS 16 H -0.08 0.12 -0.14 -0.55 8.42 7.76 1mphA41 LYS 16 HA 0.06 0.13 0.65 -0.75 4.32 4.40 1mphA41 LYS 16 HB2 -0.05 0.04 -0.02 -0.04 1.87 1.80 1mphA41 LYS 16 HB3 -0.03 0.02 -0.10 -0.04 1.79 1.64 1mphA41 LYS 16 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1mphA41 LYS 16 HG3 0.03 0.17 0.19 -0.04 1.46 1.81 1mphA41 LYS 16 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.64 1mphA41 LYS 16 HD3 0.03 -0.09 -0.26 -0.04 1.68 1.31 1mphA41 LYS 16 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1mphA41 LYS 16 HE3 -0.04 0.02 0.02 -0.04 2.99 2.95 1mphA41 LYS 17 H 0.05 0.19 0.11 -0.55 8.42 8.22 1mphA41 LYS 17 HA 0.07 0.14 0.70 -0.75 4.32 4.47 1mphA41 LYS 17 HB2 0.06 0.09 -0.01 -0.04 1.87 1.97 1mphA41 LYS 17 HB3 0.12 0.05 0.04 -0.04 1.79 1.96 1mphA41 LYS 17 HG2 0.06 0.02 0.00 -0.04 1.46 1.50 1mphA41 LYS 17 HG3 0.05 -0.09 0.14 -0.04 1.46 1.52 1mphA41 LYS 17 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1mphA41 LYS 17 HD3 0.03 -0.05 -0.37 -0.04 1.68 1.26 1mphA41 LYS 17 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 1mphA41 LYS 17 HE3 0.05 -0.03 -0.07 -0.04 2.99 2.90 1mphA41 ALA 18 H -0.00 0.16 -0.09 -0.55 8.40 7.93 1mphA41 ALA 18 HA -0.04 0.02 0.57 -0.75 4.34 4.14 1mphA41 ALA 18 HB3 -0.07 0.07 0.11 -0.04 1.41 1.47 1mphA41 SER 19 H -0.01 0.18 0.22 -0.55 8.46 8.30 1mphA41 SER 19 HA 0.02 0.15 0.48 -0.75 4.49 4.38 1mphA41 SER 19 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 1mphA41 SER 19 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 1mphA41 SER 20 H -0.03 -0.04 -0.27 -0.55 8.46 7.57 1mphA41 SER 20 HA -0.00 0.06 0.42 -0.75 4.49 4.22 1mphA41 SER 20 HB2 -0.07 -0.01 -0.02 -0.04 3.95 3.81 1mphA41 SER 20 HB3 -0.03 0.03 0.01 -0.04 3.93 3.90 1mphA41 ARG 21 H 0.03 0.14 0.10 -0.55 8.46 8.18 1mphA41 ARG 21 HA 0.12 0.17 0.51 -0.75 4.34 4.39 1mphA41 ARG 21 HB2 0.09 0.03 0.16 -0.04 1.90 2.14 1mphA41 ARG 21 HB3 0.10 0.00 0.25 -0.04 1.80 2.11 1mphA41 ARG 21 HG2 0.39 0.02 0.06 -0.04 1.67 2.10 1mphA41 ARG 21 HG3 0.15 0.02 0.06 -0.04 1.67 1.86 1mphA41 ARG 21 HD2 0.26 -0.06 0.12 -0.04 3.22 3.50 1mphA41 ARG 21 HD3 0.17 0.02 0.05 -0.04 3.22 3.42 1mphA41 SER 22 H -0.06 0.62 -0.41 -0.55 8.46 8.07 1mphA41 SER 22 HA 0.03 0.10 0.37 -0.75 4.49 4.24 1mphA41 SER 22 HB2 -0.07 -0.07 0.20 -0.04 3.95 3.97 1mphA41 SER 22 HB3 -0.09 0.02 0.12 -0.04 3.93 3.94 1mphA41 TRP 23 H 0.23 0.44 -0.71 -0.55 7.97 7.38 1mphA41 TRP 23 HA 0.04 0.25 0.54 -0.75 4.62 4.69 1mphA41 TRP 23 HB2 0.03 0.03 0.09 -0.04 3.23 3.34 1mphA41 TRP 23 HB3 0.02 -0.03 0.03 -0.04 3.23 3.21 1mphA41 TRP 23 HD1 0.04 -0.01 -0.06 -0.04 7.22 7.14 1mphA41 TRP 23 HE1 0.13 0.01 -0.10 -0.04 10.20 10.20 1mphA41 TRP 23 HE3 -0.01 0.01 -0.29 -0.04 7.59 7.26 1mphA41 TRP 23 HZ2 0.16 -0.01 -0.15 -0.04 7.44 7.40 1mphA41 TRP 23 HZ3 -0.09 0.15 -0.32 -0.04 7.13 6.82 1mphA41 TRP 23 HH2 -0.10 -0.08 -0.34 -0.04 7.19 6.63 1mphA41 HIS 24 H 0.18 0.73 0.42 -0.55 8.41 9.19 1mphA41 HIS 24 HA 0.14 0.09 0.88 -0.75 4.63 4.98 1mphA41 HIS 24 HB2 0.08 -0.00 -0.07 -0.04 3.26 3.22 1mphA41 HIS 24 HB3 0.07 0.02 0.07 -0.04 3.20 3.32 1mphA41 HIS 24 HD2 0.24 0.08 -0.33 -0.04 6.97 6.91 1mphA41 HIS 24 HE1 0.13 -0.05 0.00 -0.04 7.75 7.79 1mphA41 ASN 25 H -0.22 0.14 0.18 -0.55 8.53 8.08 1mphA41 ASN 25 HA 0.17 0.12 0.72 -0.75 4.76 5.01 1mphA41 ASN 25 HB2 0.04 0.00 0.05 -0.04 2.88 2.93 1mphA41 ASN 25 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 1mphA41 ASN 25 HD21 -0.05 0.00 -0.00 -0.04 7.03 6.94 1mphA41 ASN 25 HD22 -0.05 -0.02 0.07 -0.04 7.74 7.70 1mphA41 VAL 26 H 0.29 0.74 0.51 -0.55 8.24 9.23 1mphA41 VAL 26 HA 0.30 0.18 0.86 -0.75 4.13 4.71 1mphA41 VAL 26 HB 0.29 -0.00 -0.24 -0.04 2.12 2.12 1mphA41 VAL 26 HG13 0.23 0.01 -0.19 -0.04 0.97 0.98 1mphA41 VAL 26 HG23 0.26 0.03 0.01 -0.04 0.95 1.21 1mphA41 TYR 27 H 0.22 0.66 0.21 -0.55 8.29 8.83 1mphA41 TYR 27 HA -0.26 0.09 0.84 -0.75 4.56 4.48 1mphA41 TYR 27 HB2 -0.60 0.02 -0.40 -0.04 3.06 2.04 1mphA41 TYR 27 HB3 -0.07 -0.09 -0.21 -0.04 2.98 2.58 1mphA41 TYR 27 HD2 -1.14 0.02 -0.30 -0.04 7.15 5.69 1mphA41 TYR 27 HE2 -0.13 0.01 -0.13 -0.04 6.85 6.56 1mphA41 CYS 28 H -0.24 0.52 0.32 -0.55 8.50 8.55 1mphA41 CYS 28 HA -0.06 0.22 0.88 -0.75 4.58 4.86 1mphA41 CYS 28 HB2 -0.39 0.01 0.02 -0.04 2.97 2.56 1mphA41 CYS 28 HB3 -0.31 0.02 -0.08 -0.04 2.97 2.56 1mphA41 VAL 29 H -0.06 0.47 0.30 -0.55 8.24 8.40 1mphA41 VAL 29 HA 0.10 0.18 0.88 -0.75 4.13 4.53 1mphA41 VAL 29 HB 0.30 0.02 0.11 -0.04 2.12 2.51 1mphA41 VAL 29 HG13 0.08 0.00 -0.15 -0.04 0.97 0.86 1mphA41 VAL 29 HG23 0.30 0.02 -0.24 -0.04 0.95 0.99 1mphA41 ILE 30 H 0.05 0.31 0.06 -0.55 8.25 8.12 1mphA41 ILE 30 HA -0.00 0.14 1.04 -0.75 4.18 4.60 1mphA41 ILE 30 HB 0.02 0.12 0.13 -0.04 1.89 2.11 1mphA41 ILE 30 HG12 0.07 -0.04 -0.22 -0.04 1.49 1.25 1mphA41 ILE 30 HG13 0.21 0.18 -0.11 -0.04 1.21 1.44 1mphA41 ILE 30 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.84 1mphA41 ILE 30 HD13 0.17 -0.00 -0.12 -0.04 0.88 0.88 1mphA41 ASN 31 H 0.00 0.66 0.21 -0.55 8.53 8.85 1mphA41 ASN 31 HA 0.01 0.18 0.82 -0.75 4.76 5.02 1mphA41 ASN 31 HB2 0.03 -0.06 -0.13 -0.04 2.88 2.68 1mphA41 ASN 31 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1mphA41 ASN 31 HD21 0.01 0.01 0.10 -0.04 7.03 7.11 1mphA41 ASN 31 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1mphA41 ASN 32 H 0.00 0.13 -0.20 -0.55 8.53 7.92 1mphA41 ASN 32 HA 0.00 -0.03 0.41 -0.75 4.76 4.39 1mphA41 ASN 32 HB2 -0.00 0.04 -0.06 -0.04 2.88 2.81 1mphA41 ASN 32 HB3 0.00 0.21 0.12 -0.04 2.79 3.09 1mphA41 ASN 32 HD21 0.00 -0.04 0.09 -0.04 7.03 7.04 1mphA41 ASN 32 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1mphA41 GLN 33 H 0.01 0.04 0.13 -0.55 8.47 8.10 1mphA41 GLN 33 HA 0.02 0.05 0.29 -0.75 4.36 3.97 1mphA41 GLN 33 HB2 0.01 -0.04 0.06 -0.04 2.15 2.14 1mphA41 GLN 33 HB3 0.01 0.02 -0.35 -0.04 2.02 1.66 1mphA41 GLN 33 HG2 0.01 0.27 0.08 -0.04 2.40 2.72 1mphA41 GLN 33 HG3 0.02 -0.14 -0.26 -0.04 2.39 1.96 1mphA41 GLN 33 HE21 0.01 0.13 -0.02 -0.04 6.97 7.05 1mphA41 GLN 33 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1mphA41 GLU 34 H 0.01 0.41 -1.16 -0.55 8.60 7.32 1mphA41 GLU 34 HA 0.00 0.01 0.94 -0.75 4.29 4.49 1mphA41 GLU 34 HB2 0.01 0.10 -0.09 -0.04 2.09 2.07 1mphA41 GLU 34 HB3 -0.00 0.03 -0.09 -0.04 1.99 1.89 1mphA41 GLU 34 HG2 0.01 -0.03 -0.18 -0.04 2.34 2.11 1mphA41 GLU 34 HG3 0.01 0.05 -0.20 -0.04 2.34 2.17 1mphA41 MET 35 H -0.05 0.83 0.35 -0.55 8.47 9.04 1mphA41 MET 35 HA -0.08 0.16 1.00 -0.75 4.52 4.85 1mphA41 MET 35 HB2 -0.27 0.10 0.02 -0.04 2.15 1.95 1mphA41 MET 35 HB3 -0.09 -0.08 -0.17 -0.04 2.03 1.65 1mphA41 MET 35 HG2 -0.09 0.07 -0.08 -0.04 2.63 2.49 1mphA41 MET 35 HG3 -0.52 0.01 -0.19 -0.04 2.56 1.82 1mphA41 MET 35 HE3 -0.47 0.01 -0.18 -0.04 2.10 1.42 1mphA41 GLY 36 H -0.11 0.57 0.31 -0.55 8.43 8.65 1mphA41 GLY 36 HA2 -0.28 0.29 1.02 -0.51 4.01 4.53 1mphA41 GLY 36 HA3 -0.18 -0.02 0.26 -0.51 4.01 3.56 1mphA41 PHE 37 H -0.22 0.70 0.30 -0.55 8.34 8.57 1mphA41 PHE 37 HA -0.01 0.23 0.94 -0.75 4.62 5.02 1mphA41 PHE 37 HB2 -0.06 0.11 0.31 -0.04 3.15 3.46 1mphA41 PHE 37 HB3 0.03 -0.03 0.04 -0.04 3.06 3.07 1mphA41 PHE 37 HD2 -0.03 0.10 -0.09 -0.04 7.28 7.22 1mphA41 PHE 37 HE2 -0.03 -0.06 -0.15 -0.04 7.38 7.09 1mphA41 PHE 37 HZ 0.04 -0.06 -0.15 -0.04 7.32 7.10 1mphA41 TYR 38 H 0.29 0.71 0.30 -0.55 8.29 9.04 1mphA41 TYR 38 HA 0.13 0.16 0.84 -0.75 4.56 4.93 1mphA41 TYR 38 HB2 0.01 0.04 -0.02 -0.04 3.06 3.05 1mphA41 TYR 38 HB3 -0.03 -0.19 -0.00 -0.04 2.98 2.72 1mphA41 TYR 38 HD2 0.08 0.20 -0.18 -0.04 7.15 7.21 1mphA41 TYR 38 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.67 1mphA41 LYS 39 H 0.07 0.17 0.15 -0.55 8.42 8.25 1mphA41 LYS 39 HA -0.45 0.19 0.62 -0.75 4.32 3.92 1mphA41 LYS 39 HB2 -0.21 0.06 0.11 -0.04 1.87 1.80 1mphA41 LYS 39 HB3 -0.05 -0.09 0.06 -0.04 1.79 1.66 1mphA41 LYS 39 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.33 1mphA41 LYS 39 HG3 -0.45 0.07 0.12 -0.04 1.46 1.17 1mphA41 LYS 39 HD2 0.17 0.03 0.02 -0.04 1.69 1.86 1mphA41 LYS 39 HD3 0.12 0.03 0.01 -0.04 1.68 1.80 1mphA41 LYS 39 HE2 0.11 0.03 -0.02 -0.04 2.99 3.07 1mphA41 LYS 39 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 1mphA41 ASP 40 H -0.10 0.07 0.05 -0.55 8.40 7.87 1mphA41 ASP 40 HA -0.44 0.22 0.38 -0.75 4.63 4.03 1mphA41 ASP 40 HB2 0.18 -0.01 0.19 -0.04 2.71 3.03 1mphA41 ASP 40 HB3 0.19 0.23 -0.23 -0.04 2.70 2.85 1mphA41 ALA 41 H -0.41 0.22 0.12 -0.55 8.40 7.79 1mphA41 ALA 41 HA -0.97 0.17 0.42 -0.75 4.34 3.21 1mphA41 ALA 41 HB3 -0.14 0.04 0.07 -0.04 1.41 1.35 1mphA41 LYS 42 H -0.17 0.10 -0.04 -0.55 8.42 7.76 1mphA41 LYS 42 HA -0.11 0.15 0.41 -0.75 4.32 4.01 1mphA41 LYS 42 HB2 -0.06 -0.04 0.04 -0.04 1.87 1.78 1mphA41 LYS 42 HB3 -0.05 0.10 0.01 -0.04 1.79 1.81 1mphA41 LYS 42 HG2 -0.05 0.01 0.01 -0.04 1.46 1.39 1mphA41 LYS 42 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 1mphA41 LYS 42 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 1mphA41 LYS 42 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 1mphA41 LYS 42 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1mphA41 LYS 42 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.98 1mphA41 SER 43 H -0.16 -0.03 -0.35 -0.55 8.46 7.38 1mphA41 SER 43 HA -0.04 0.14 0.41 -0.75 4.49 4.24 1mphA41 SER 43 HB2 -0.04 -0.16 0.14 -0.04 3.95 3.85 1mphA41 SER 43 HB3 0.09 0.25 0.12 -0.04 3.93 4.35 1mphA41 ALA 44 H -0.40 0.26 -0.30 -0.55 8.40 7.42 1mphA41 ALA 44 HA -1.90 0.09 0.42 -0.75 4.34 2.19 1mphA41 ALA 44 HB3 -0.47 0.02 0.03 -0.04 1.41 0.95 1mphA41 ALA 45 H -0.28 0.54 -0.07 -0.55 8.40 8.05 1mphA41 ALA 45 HA -0.14 0.07 0.40 -0.75 4.34 3.91 1mphA41 ALA 45 HB3 -0.10 -0.03 0.08 -0.04 1.41 1.32 1mphA41 SER 46 H -0.12 0.44 -0.09 -0.55 8.46 8.14 1mphA41 SER 46 HA -0.04 0.06 0.44 -0.75 4.49 4.19 1mphA41 SER 46 HB2 -0.05 0.03 0.11 -0.04 3.95 4.00 1mphA41 SER 46 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.76 1mphA41 GLY 47 H -0.13 0.11 -0.55 -0.55 8.43 7.31 1mphA41 GLY 47 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 1mphA41 GLY 47 HA3 0.03 0.09 0.53 -0.51 4.01 4.15 1mphA41 ILE 48 H 0.08 0.68 0.19 -0.55 8.25 8.64 1mphA41 ILE 48 HA 0.09 0.22 0.83 -0.75 4.18 4.57 1mphA41 ILE 48 HB 0.08 -0.17 0.17 -0.04 1.89 1.93 1mphA41 ILE 48 HG12 0.05 0.06 -0.08 -0.04 1.49 1.47 1mphA41 ILE 48 HG13 0.03 0.01 -0.40 -0.04 1.21 0.81 1mphA41 ILE 48 HG23 0.10 -0.00 -0.11 -0.04 0.93 0.89 1mphA41 ILE 48 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 1mphA41 PRO 49 HA 0.08 0.02 0.41 -0.51 4.44 4.44 1mphA41 PRO 49 HB2 0.00 0.07 -0.02 -0.04 2.28 2.30 1mphA41 PRO 49 HB3 0.03 0.00 0.05 -0.04 2.02 2.05 1mphA41 PRO 49 HG2 0.04 0.02 0.12 -0.04 2.03 2.16 1mphA41 PRO 49 HG3 0.03 0.03 0.07 -0.04 2.03 2.13 1mphA41 PRO 49 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 1mphA41 PRO 49 HD3 0.08 0.29 0.15 -0.04 3.65 4.13 1mphA41 TYR 50 H 0.15 0.17 0.13 -0.55 8.29 8.19 1mphA41 TYR 50 HA 0.13 0.13 0.64 -0.75 4.56 4.70 1mphA41 TYR 50 HB2 0.13 -0.15 0.06 -0.04 3.06 3.06 1mphA41 TYR 50 HB3 0.07 0.24 0.11 -0.04 2.98 3.36 1mphA41 TYR 50 HD2 0.12 0.10 -0.02 -0.04 7.15 7.32 1mphA41 TYR 50 HE2 0.12 0.02 -0.01 -0.04 6.85 6.94 1mphA41 HIS 51 H -0.45 0.26 0.09 -0.55 8.41 7.76 1mphA41 HIS 51 HA -0.16 0.11 0.68 -0.75 4.63 4.50 1mphA41 HIS 51 HB2 -0.76 -0.01 -0.05 -0.04 3.26 2.40 1mphA41 HIS 51 HB3 -0.32 -0.01 -0.04 -0.04 3.20 2.79 1mphA41 HIS 51 HD2 -0.15 -0.02 -0.32 -0.04 6.97 6.44 1mphA41 HIS 51 HE1 -0.06 -0.02 0.00 -0.04 7.75 7.63 1mphA41 SER 52 H -0.08 0.09 0.07 -0.55 8.46 8.00 1mphA41 SER 52 HA -0.05 -0.02 0.32 -0.75 4.49 3.98 1mphA41 SER 52 HB2 -0.12 0.24 0.22 -0.04 3.95 4.24 1mphA41 SER 52 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.96 1mphA41 GLU 53 H -0.05 -0.01 -0.02 -0.55 8.60 7.97 1mphA41 GLU 53 HA -0.00 -0.05 0.30 -0.75 4.29 3.79 1mphA41 GLU 53 HB2 -0.06 0.18 0.13 -0.04 2.09 2.30 1mphA41 GLU 53 HB3 0.05 0.03 -0.07 -0.04 1.99 1.95 1mphA41 GLU 53 HG2 -0.00 -0.05 -0.44 -0.04 2.34 1.82 1mphA41 GLU 53 HG3 0.05 0.03 -0.11 -0.04 2.34 2.27 1mphA41 VAL 54 H -0.00 0.05 -0.01 -0.55 8.24 7.73 1mphA41 VAL 54 HA 0.10 0.25 0.66 -0.75 4.13 4.39 1mphA41 VAL 54 HB -0.03 0.01 0.09 -0.04 2.12 2.15 1mphA41 VAL 54 HG13 -0.18 0.00 -0.09 -0.04 0.97 0.66 1mphA41 VAL 54 HG23 0.01 0.01 -0.22 -0.04 0.95 0.71 1mphA41 PRO 55 HA -0.05 0.20 0.74 -0.51 4.44 4.82 1mphA41 PRO 55 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1mphA41 PRO 55 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 1mphA41 PRO 55 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1mphA41 PRO 55 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1mphA41 PRO 55 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1mphA41 PRO 55 HD3 -0.01 0.01 0.20 -0.04 3.65 3.80 1mphA41 VAL 56 H -0.03 0.77 0.33 -0.55 8.24 8.76 1mphA41 VAL 56 HA 0.07 0.12 0.86 -0.75 4.13 4.43 1mphA41 VAL 56 HB 0.17 0.02 -0.06 -0.04 2.12 2.21 1mphA41 VAL 56 HG13 0.19 -0.00 -0.08 -0.04 0.97 1.04 1mphA41 VAL 56 HG23 0.25 0.05 -0.40 -0.04 0.95 0.81 1mphA41 SER 57 H 0.07 0.15 0.13 -0.55 8.46 8.27 1mphA41 SER 57 HA 0.03 0.13 0.73 -0.75 4.49 4.62 1mphA41 SER 57 HB2 0.05 -0.07 0.09 -0.04 3.95 3.99 1mphA41 SER 57 HB3 0.04 0.08 0.06 -0.04 3.93 4.07 1mphA41 LEU 58 H 0.03 0.64 0.18 -0.55 8.37 8.66 1mphA41 LEU 58 HA 0.07 0.04 0.75 -0.75 4.35 4.46 1mphA41 LEU 58 HB2 0.03 0.03 -0.22 -0.04 1.64 1.44 1mphA41 LEU 58 HB3 0.02 -0.04 -0.07 -0.04 1.64 1.51 1mphA41 LEU 58 HG 0.06 -0.05 -0.03 -0.04 1.64 1.58 1mphA41 LEU 58 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 1mphA41 LEU 58 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 1mphA41 LYS 59 H 0.05 0.12 -0.22 -0.55 8.42 7.81 1mphA41 LYS 59 HA 0.03 0.09 0.80 -0.75 4.32 4.49 1mphA41 LYS 59 HB2 0.03 0.03 0.09 -0.04 1.87 1.98 1mphA41 LYS 59 HB3 0.03 -0.01 0.17 -0.04 1.79 1.95 1mphA41 LYS 59 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 1mphA41 LYS 59 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1mphA41 LYS 59 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 1mphA41 LYS 59 HD3 0.02 -0.01 0.04 -0.04 1.68 1.68 1mphA41 LYS 59 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1mphA41 LYS 59 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1mphA41 GLU 60 H 0.03 0.25 0.15 -0.55 8.60 8.48 1mphA41 GLU 60 HA 0.02 0.17 0.32 -0.75 4.29 4.05 1mphA41 GLU 60 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 1mphA41 GLU 60 HB3 0.02 0.01 0.14 -0.04 1.99 2.11 1mphA41 GLU 60 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1mphA41 GLU 60 HG3 0.02 -0.08 -0.29 -0.04 2.34 1.95 1mphA41 ALA 61 H 0.04 0.15 -0.14 -0.55 8.40 7.90 1mphA41 ALA 61 HA 0.05 0.12 0.61 -0.75 4.34 4.36 1mphA41 ALA 61 HB3 0.09 -0.02 -0.12 -0.04 1.41 1.31 1mphA41 ILE 62 H 0.04 0.43 0.30 -0.55 8.25 8.47 1mphA41 ILE 62 HA 0.03 0.12 0.62 -0.75 4.18 4.19 1mphA41 ILE 62 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 1mphA41 ILE 62 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.43 1mphA41 ILE 62 HG13 0.01 0.07 -0.05 -0.04 1.21 1.20 1mphA41 ILE 62 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1mphA41 ILE 62 HD13 0.01 0.04 0.10 -0.04 0.88 0.98 1mphA41 CYS 63 H 0.05 0.22 0.16 -0.55 8.50 8.39 1mphA41 CYS 63 HA 0.13 0.30 0.91 -0.75 4.58 5.16 1mphA41 CYS 63 HB2 0.10 0.05 -0.24 -0.04 2.97 2.84 1mphA41 CYS 63 HB3 0.06 -0.03 0.06 -0.04 2.97 3.03 1mphA41 GLU 64 H 0.13 0.47 0.15 -0.55 8.60 8.79 1mphA41 GLU 64 HA 0.06 0.14 0.89 -0.75 4.29 4.62 1mphA41 GLU 64 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 1mphA41 GLU 64 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 1mphA41 GLU 64 HG2 0.03 -0.10 -0.44 -0.04 2.34 1.79 1mphA41 GLU 64 HG3 0.00 0.01 -0.11 -0.04 2.34 2.20 1mphA41 VAL 65 H 0.09 0.17 0.11 -0.55 8.24 8.06 1mphA41 VAL 65 HA 0.23 0.03 0.61 -0.75 4.13 4.24 1mphA41 VAL 65 HB 0.12 0.03 0.06 -0.04 2.12 2.28 1mphA41 VAL 65 HG13 0.07 0.01 0.08 -0.04 0.97 1.09 1mphA41 VAL 65 HG23 0.15 0.00 -0.16 -0.04 0.95 0.90 1mphA41 ALA 66 H 0.18 0.84 0.35 -0.55 8.40 9.22 1mphA41 ALA 66 HA 0.09 0.10 0.77 -0.75 4.34 4.54 1mphA41 ALA 66 HB3 0.07 -0.01 -0.11 -0.04 1.41 1.32 1mphA41 LEU 67 H 0.08 0.22 -0.01 -0.55 8.37 8.11 1mphA41 LEU 67 HA 0.01 0.07 0.52 -0.75 4.35 4.19 1mphA41 LEU 67 HB2 0.06 -0.00 0.07 -0.04 1.64 1.73 1mphA41 LEU 67 HB3 0.02 0.05 -0.04 -0.04 1.64 1.62 1mphA41 LEU 67 HG -0.12 0.02 0.09 -0.04 1.64 1.60 1mphA41 LEU 67 HD13 0.19 -0.01 -0.03 -0.04 0.93 1.04 1mphA41 LEU 67 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1mphA41 ASP 68 H 0.07 0.03 -0.36 -0.55 8.40 7.59 1mphA41 ASP 68 HA 0.02 0.23 0.61 -0.75 4.63 4.73 1mphA41 ASP 68 HB2 0.01 0.04 -0.19 -0.04 2.71 2.53 1mphA41 ASP 68 HB3 0.03 -0.03 0.11 -0.04 2.70 2.77 1mphA41 TYR 69 H 0.13 0.31 -0.24 -0.55 8.29 7.94 1mphA41 TYR 69 HA 0.04 0.17 0.76 -0.75 4.56 4.77 1mphA41 TYR 69 HB2 0.07 -0.01 -0.08 -0.04 3.06 3.00 1mphA41 TYR 69 HB3 0.06 0.02 0.05 -0.04 2.98 3.07 1mphA41 TYR 69 HD2 0.13 -0.00 -0.06 -0.04 7.15 7.18 1mphA41 TYR 69 HE2 0.24 0.01 -0.10 -0.04 6.85 6.96 1mphA41 LYS 70 H -0.07 0.29 -0.14 -0.55 8.42 7.95 1mphA41 LYS 70 HA -0.12 0.04 0.32 -0.75 4.32 3.80 1mphA41 LYS 70 HB2 -0.30 0.07 0.27 -0.04 1.87 1.86 1mphA41 LYS 70 HB3 -0.17 0.02 0.04 -0.04 1.79 1.64 1mphA41 LYS 70 HG2 -0.27 0.01 -0.07 -0.04 1.46 1.09 1mphA41 LYS 70 HG3 -0.96 -0.09 -0.51 -0.04 1.46 -0.14 1mphA41 LYS 70 HD2 -0.52 0.00 -0.12 -0.04 1.69 1.01 1mphA41 LYS 70 HD3 -0.23 0.02 -0.06 -0.04 1.68 1.37 1mphA41 LYS 70 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.86 1mphA41 LYS 70 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.80 1mphA41 LYS 71 H -0.14 0.35 0.06 -0.55 8.42 8.14 1mphA41 LYS 71 HA -0.06 0.10 0.50 -0.75 4.32 4.10 1mphA41 LYS 71 HB2 -0.08 -0.05 -0.00 -0.04 1.87 1.70 1mphA41 LYS 71 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.78 1mphA41 LYS 71 HG2 -0.05 0.04 0.13 -0.04 1.46 1.55 1mphA41 LYS 71 HG3 -0.05 0.03 -0.26 -0.04 1.46 1.14 1mphA41 LYS 71 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 1mphA41 LYS 71 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.57 1mphA41 LYS 71 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 1mphA41 LYS 71 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1mphA41 LYS 72 H -0.05 0.22 0.00 -0.55 8.42 8.04 1mphA41 LYS 72 HA -0.13 0.12 0.60 -0.75 4.32 4.16 1mphA41 LYS 72 HB2 -0.03 0.05 -0.11 -0.04 1.87 1.75 1mphA41 LYS 72 HB3 -0.13 -0.07 -0.02 -0.04 1.79 1.53 1mphA41 LYS 72 HG2 -0.57 -0.05 -0.02 -0.04 1.46 0.78 1mphA41 LYS 72 HG3 -0.27 0.17 0.16 -0.04 1.46 1.47 1mphA41 LYS 72 HD2 -0.16 -0.05 -0.24 -0.04 1.69 1.21 1mphA41 LYS 72 HD3 0.00 0.02 -0.10 -0.04 1.68 1.56 1mphA41 LYS 72 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1mphA41 LYS 72 HE3 -1.30 -0.03 -0.07 -0.04 2.99 1.54 1mphA41 LYS 73 H -0.10 0.08 0.02 -0.55 8.42 7.87 1mphA41 LYS 73 HA -0.06 0.14 0.51 -0.75 4.32 4.16 1mphA41 LYS 73 HB2 0.03 0.10 0.13 -0.04 1.87 2.09 1mphA41 LYS 73 HB3 0.09 -0.01 0.19 -0.04 1.79 2.01 1mphA41 LYS 73 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 1mphA41 LYS 73 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.38 1mphA41 LYS 73 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1mphA41 LYS 73 HD3 0.06 0.09 0.12 -0.04 1.68 1.91 1mphA41 LYS 73 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1mphA41 LYS 73 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 1mphA41 HIS 74 H 0.18 0.20 0.06 -0.55 8.41 8.30 1mphA41 HIS 74 HA 0.10 0.17 0.63 -0.75 4.63 4.78 1mphA41 HIS 74 HB2 0.12 -0.01 -0.01 -0.04 3.26 3.33 1mphA41 HIS 74 HB3 0.16 -0.00 -0.03 -0.04 3.20 3.28 1mphA41 HIS 74 HD2 0.08 0.03 -0.02 -0.04 6.97 7.02 1mphA41 HIS 74 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 1mphA41 VAL 75 H 0.13 0.53 0.25 -0.55 8.24 8.60 1mphA41 VAL 75 HA 0.14 0.23 0.91 -0.75 4.13 4.66 1mphA41 VAL 75 HB 0.13 0.10 0.05 -0.04 2.12 2.37 1mphA41 VAL 75 HG13 0.10 -0.01 -0.20 -0.04 0.97 0.82 1mphA41 VAL 75 HG23 0.09 -0.01 -0.28 -0.04 0.95 0.71 1mphA41 PHE 76 H -0.15 0.57 0.30 -0.55 8.34 8.51 1mphA41 PHE 76 HA 0.08 -0.01 0.83 -0.75 4.62 4.77 1mphA41 PHE 76 HB2 0.10 0.04 -0.12 -0.04 3.15 3.13 1mphA41 PHE 76 HB3 0.12 -0.03 -0.18 -0.04 3.06 2.94 1mphA41 PHE 76 HD2 0.14 0.04 -0.28 -0.04 7.28 7.14 1mphA41 PHE 76 HE2 -0.07 -0.02 -0.21 -0.04 7.38 7.04 1mphA41 PHE 76 HZ -0.67 0.02 -0.17 -0.04 7.32 6.46 1mphA41 LYS 77 H 0.17 0.81 0.27 -0.55 8.42 9.11 1mphA41 LYS 77 HA -0.01 0.17 0.77 -0.75 4.32 4.49 1mphA41 LYS 77 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 1mphA41 LYS 77 HB3 0.05 -0.14 0.08 -0.04 1.79 1.74 1mphA41 LYS 77 HG2 -0.03 -0.02 -0.10 -0.04 1.46 1.27 1mphA41 LYS 77 HG3 -0.06 0.09 0.03 -0.04 1.46 1.48 1mphA41 LYS 77 HD2 -0.12 -0.03 -0.08 -0.04 1.69 1.42 1mphA41 LYS 77 HD3 -0.05 0.00 -0.06 -0.04 1.68 1.53 1mphA41 LYS 77 HE2 -0.10 -0.02 -0.15 -0.04 2.99 2.68 1mphA41 LYS 77 HE3 -0.09 0.00 -0.10 -0.04 2.99 2.76 1mphA41 LEU 78 H 0.09 0.67 0.35 -0.55 8.37 8.94 1mphA41 LEU 78 HA 0.20 0.28 0.92 -0.75 4.35 4.99 1mphA41 LEU 78 HB2 0.51 -0.00 -0.16 -0.04 1.64 1.95 1mphA41 LEU 78 HB3 0.46 -0.08 0.01 -0.04 1.64 1.98 1mphA41 LEU 78 HG 0.36 0.01 -0.16 -0.04 1.64 1.81 1mphA41 LEU 78 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.81 1mphA41 LEU 78 HD23 0.17 0.02 -0.26 -0.04 0.89 0.78 1mphA41 ARG 79 H 0.09 0.82 0.21 -0.55 8.46 9.03 1mphA41 ARG 79 HA 0.05 0.19 1.11 -0.75 4.34 4.93 1mphA41 ARG 79 HB2 -0.04 -0.06 0.01 -0.04 1.90 1.77 1mphA41 ARG 79 HB3 0.00 -0.04 0.22 -0.04 1.80 1.94 1mphA41 ARG 79 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 1mphA41 ARG 79 HG3 -0.00 0.18 0.02 -0.04 1.67 1.83 1mphA41 ARG 79 HD2 -0.21 -0.05 -0.06 -0.04 3.22 2.85 1mphA41 ARG 79 HD3 -0.20 -0.02 -0.05 -0.04 3.22 2.91 1mphA41 LEU 80 H 0.13 0.38 0.25 -0.55 8.37 8.59 1mphA41 LEU 80 HA 0.10 0.15 0.81 -0.75 4.35 4.65 1mphA41 LEU 80 HB2 0.14 0.06 0.15 -0.04 1.64 1.96 1mphA41 LEU 80 HB3 0.16 0.03 0.04 -0.04 1.64 1.82 1mphA41 LEU 80 HG 0.30 0.03 -0.06 -0.04 1.64 1.87 1mphA41 LEU 80 HD13 0.20 -0.03 0.03 -0.04 0.93 1.08 1mphA41 LEU 80 HD23 0.35 0.03 -0.14 -0.04 0.89 1.09 1mphA41 SER 81 H 0.08 0.18 0.11 -0.55 8.46 8.28 1mphA41 SER 81 HA 0.06 0.12 0.43 -0.75 4.49 4.35 1mphA41 SER 81 HB2 0.05 -0.02 0.09 -0.04 3.95 4.03 1mphA41 SER 81 HB3 0.04 0.13 0.14 -0.04 3.93 4.21 1mphA41 ASP 82 H 0.11 0.05 -0.58 -0.55 8.40 7.43 1mphA41 ASP 82 HA 0.07 0.11 0.51 -0.75 4.63 4.57 1mphA41 ASP 82 HB2 0.11 0.02 0.13 -0.04 2.71 2.92 1mphA41 ASP 82 HB3 0.14 -0.01 -0.04 -0.04 2.70 2.75 1mphA41 GLY 83 H 0.12 0.27 -0.32 -0.55 8.43 7.96 1mphA41 GLY 83 HA2 0.24 0.04 0.25 -0.51 4.01 4.03 1mphA41 GLY 83 HA3 0.11 0.11 0.62 -0.51 4.01 4.35 1mphA41 ASN 84 H 0.18 0.24 0.17 -0.55 8.53 8.57 1mphA41 ASN 84 HA 0.09 0.16 0.68 -0.75 4.76 4.94 1mphA41 ASN 84 HB2 0.08 -0.09 -0.11 -0.04 2.88 2.72 1mphA41 ASN 84 HB3 -0.50 0.03 0.05 -0.04 2.79 2.34 1mphA41 ASN 84 HD21 0.16 -0.04 -0.14 -0.04 7.03 6.97 1mphA41 ASN 84 HD22 0.03 0.01 -0.08 -0.04 7.74 7.65 1mphA41 GLU 85 H -0.19 0.63 0.36 -0.55 8.60 8.85 1mphA41 GLU 85 HA -0.12 0.28 1.06 -0.75 4.29 4.76 1mphA41 GLU 85 HB2 -0.07 0.02 0.03 -0.04 2.09 2.03 1mphA41 GLU 85 HB3 0.11 -0.03 -0.09 -0.04 1.99 1.95 1mphA41 GLU 85 HG2 0.02 -0.18 -0.15 -0.04 2.34 1.99 1mphA41 GLU 85 HG3 -0.08 0.05 -0.27 -0.04 2.34 1.99 1mphA41 TYR 86 H -0.03 0.71 0.40 -0.55 8.29 8.82 1mphA41 TYR 86 HA -0.28 0.06 1.10 -0.75 4.56 4.69 1mphA41 TYR 86 HB2 -0.38 -0.01 -0.02 -0.04 3.06 2.61 1mphA41 TYR 86 HB3 -0.74 0.10 0.18 -0.04 2.98 2.48 1mphA41 TYR 86 HD2 -0.26 0.03 -0.08 -0.04 7.15 6.80 1mphA41 TYR 86 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.60 1mphA41 LEU 87 H -0.46 0.63 0.37 -0.55 8.37 8.37 1mphA41 LEU 87 HA -0.23 0.19 0.92 -0.75 4.35 4.48 1mphA41 LEU 87 HB2 -0.50 -0.03 0.05 -0.04 1.64 1.11 1mphA41 LEU 87 HB3 -0.11 -0.00 -0.09 -0.04 1.64 1.40 1mphA41 LEU 87 HG -0.28 -0.05 -0.21 -0.04 1.64 1.06 1mphA41 LEU 87 HD13 -0.42 0.01 -0.14 -0.04 0.93 0.33 1mphA41 LEU 87 HD23 -0.23 0.02 -0.25 -0.04 0.89 0.39 1mphA41 PHE 88 H -0.38 0.73 0.32 -0.55 8.34 8.46 1mphA41 PHE 88 HA -0.19 0.49 1.12 -0.75 4.62 5.28 1mphA41 PHE 88 HB2 -1.90 0.04 0.08 -0.04 3.15 1.32 1mphA41 PHE 88 HB3 -0.79 -0.03 -0.09 -0.04 3.06 2.11 1mphA41 PHE 88 HD2 -0.20 0.02 -0.21 -0.04 7.28 6.84 1mphA41 PHE 88 HE2 0.01 0.01 -0.16 -0.04 7.38 7.20 1mphA41 PHE 88 HZ -0.05 0.03 -0.14 -0.04 7.32 7.11 1mphA41 GLN 89 H 0.21 0.63 0.33 -0.55 8.47 9.10 1mphA41 GLN 89 HA 0.11 0.21 0.97 -0.75 4.36 4.89 1mphA41 GLN 89 HB2 -0.07 -0.00 -0.06 -0.04 2.15 1.98 1mphA41 GLN 89 HB3 0.02 -0.06 0.11 -0.04 2.02 2.04 1mphA41 GLN 89 HG2 0.05 0.24 -0.16 -0.04 2.40 2.49 1mphA41 GLN 89 HG3 -0.04 -0.05 -0.30 -0.04 2.39 1.96 1mphA41 GLN 89 HE21 -0.03 0.01 -0.16 -0.04 6.97 6.75 1mphA41 GLN 89 HE22 -0.14 0.00 -0.05 -0.04 7.69 7.47 1mphA41 ALA 90 H 0.26 0.77 0.33 -0.55 8.40 9.21 1mphA41 ALA 90 HA 0.25 0.17 0.74 -0.75 4.34 4.74 1mphA41 ALA 90 HB3 0.37 0.00 0.05 -0.04 1.41 1.79 1mphA41 LYS 91 H 0.20 0.13 0.20 -0.55 8.42 8.39 1mphA41 LYS 91 HA 0.10 0.18 0.66 -0.75 4.32 4.51 1mphA41 LYS 91 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 1mphA41 LYS 91 HB3 0.11 0.06 0.10 -0.04 1.79 2.02 1mphA41 LYS 91 HG2 0.13 -0.16 0.20 -0.04 1.46 1.59 1mphA41 LYS 91 HG3 0.08 -0.00 -0.07 -0.04 1.46 1.42 1mphA41 LYS 91 HD2 0.09 0.03 0.03 -0.04 1.69 1.80 1mphA41 LYS 91 HD3 0.14 0.05 0.08 -0.04 1.68 1.91 1mphA41 LYS 91 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 1mphA41 LYS 91 HE3 0.08 0.03 0.03 -0.04 2.99 3.10 1mphA41 ASP 92 H 0.11 0.05 0.14 -0.55 8.40 8.15 1mphA41 ASP 92 HA 0.02 0.29 0.87 -0.75 4.63 5.07 1mphA41 ASP 92 HB2 0.03 0.14 -0.04 -0.04 2.71 2.80 1mphA41 ASP 92 HB3 0.01 -0.13 0.09 -0.04 2.70 2.63 1mphA41 ASP 93 H -0.22 0.27 0.17 -0.55 8.40 8.07 1mphA41 ASP 93 HA -0.56 0.12 0.43 -0.75 4.63 3.86 1mphA41 ASP 93 HB2 -0.27 0.07 0.09 -0.04 2.71 2.55 1mphA41 ASP 93 HB3 -0.59 0.06 0.14 -0.04 2.70 2.27 1mphA41 GLU 94 H -0.08 0.07 -0.16 -0.55 8.60 7.88 1mphA41 GLU 94 HA -0.06 0.14 0.40 -0.75 4.29 4.02 1mphA41 GLU 94 HB2 -0.03 -0.08 0.09 -0.04 2.09 2.03 1mphA41 GLU 94 HB3 -0.05 0.10 -0.02 -0.04 1.99 1.98 1mphA41 GLU 94 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 1mphA41 GLU 94 HG3 -0.03 0.05 0.03 -0.04 2.34 2.36 1mphA41 GLU 95 H -0.01 0.01 -0.28 -0.55 8.60 7.76 1mphA41 GLU 95 HA -0.08 0.12 0.38 -0.75 4.29 3.96 1mphA41 GLU 95 HB2 0.08 -0.09 0.17 -0.04 2.09 2.21 1mphA41 GLU 95 HB3 0.21 0.04 0.14 -0.04 1.99 2.34 1mphA41 GLU 95 HG2 0.34 0.08 -0.03 -0.04 2.34 2.68 1mphA41 GLU 95 HG3 0.05 0.05 0.05 -0.04 2.34 2.45 1mphA41 MET 96 H 0.07 0.44 -0.11 -0.55 8.47 8.33 1mphA41 MET 96 HA 0.21 0.05 0.31 -0.75 4.52 4.34 1mphA41 MET 96 HB2 0.14 0.02 0.06 -0.04 2.15 2.34 1mphA41 MET 96 HB3 0.01 0.10 0.10 -0.04 2.03 2.19 1mphA41 MET 96 HG2 0.06 -0.03 -0.12 -0.04 2.63 2.50 1mphA41 MET 96 HG3 0.42 0.08 -0.19 -0.04 2.56 2.83 1mphA41 MET 96 HE3 0.07 0.00 -0.13 -0.04 2.10 2.00 1mphA41 ASN 97 H -0.03 0.53 -0.23 -0.55 8.53 8.25 1mphA41 ASN 97 HA -0.04 0.01 0.40 -0.75 4.76 4.38 1mphA41 ASN 97 HB2 -0.04 0.07 0.13 -0.04 2.88 3.01 1mphA41 ASN 97 HB3 -0.05 0.08 0.10 -0.04 2.79 2.87 1mphA41 ASN 97 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 1mphA41 ASN 97 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.66 1mphA41 THR 98 H -0.10 0.46 -0.16 -0.55 8.28 7.93 1mphA41 THR 98 HA -0.14 0.02 0.41 -0.75 4.39 3.92 1mphA41 THR 98 HB -0.39 0.08 0.11 -0.04 4.32 4.07 1mphA41 THR 98 HG23 -0.28 -0.01 0.00 -0.04 1.22 0.90 1mphA41 TRP 99 H -0.08 0.52 -0.23 -0.55 7.97 7.63 1mphA41 TRP 99 HA -0.15 0.08 0.38 -0.75 4.62 4.17 1mphA41 TRP 99 HB2 -0.46 0.08 0.11 -0.04 3.23 2.91 1mphA41 TRP 99 HB3 -0.51 -0.01 -0.12 -0.04 3.23 2.55 1mphA41 TRP 99 HD1 0.05 -0.13 -0.36 -0.04 7.22 6.75 1mphA41 TRP 99 HE1 0.05 -0.04 -0.11 -0.04 10.20 10.06 1mphA41 TRP 99 HE3 -0.10 -0.05 -0.08 -0.04 7.59 7.32 1mphA41 TRP 99 HZ2 -0.10 -0.10 -0.33 -0.04 7.44 6.87 1mphA41 TRP 99 HZ3 -0.12 0.03 -0.14 -0.04 7.13 6.86 1mphA41 TRP 99 HH2 -0.17 0.21 -0.11 -0.04 7.19 7.08 1mphA41 ILE 100 H -0.17 0.56 -0.05 -0.55 8.25 8.05 1mphA41 ILE 100 HA -0.12 0.03 0.31 -0.75 4.18 3.65 1mphA41 ILE 100 HB -0.09 0.08 0.14 -0.04 1.89 1.98 1mphA41 ILE 100 HG12 -0.17 -0.03 -0.07 -0.04 1.49 1.17 1mphA41 ILE 100 HG13 -0.46 0.14 0.04 -0.04 1.21 0.89 1mphA41 ILE 100 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1mphA41 ILE 100 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.73 1mphA41 GLN 101 H -0.07 0.49 -0.27 -0.55 8.47 8.08 1mphA41 GLN 101 HA -0.03 0.03 0.46 -0.75 4.36 4.07 1mphA41 GLN 101 HB2 -0.07 0.08 0.16 -0.04 2.15 2.28 1mphA41 GLN 101 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 1mphA41 GLN 101 HG2 -0.04 -0.02 0.06 -0.04 2.40 2.36 1mphA41 GLN 101 HG3 -0.05 -0.04 -0.02 -0.04 2.39 2.24 1mphA41 GLN 101 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1mphA41 GLN 101 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1mphA41 ALA 102 H -0.07 0.59 -0.08 -0.55 8.40 8.29 1mphA41 ALA 102 HA -0.05 0.01 0.42 -0.75 4.34 3.97 1mphA41 ALA 102 HB3 -0.10 0.02 0.14 -0.04 1.41 1.42 1mphA41 ILE 103 H 0.03 0.47 -0.40 -0.55 8.25 7.80 1mphA41 ILE 103 HA 0.06 -0.00 0.43 -0.75 4.18 3.91 1mphA41 ILE 103 HB 0.04 0.11 0.08 -0.04 1.89 2.08 1mphA41 ILE 103 HG12 0.09 -0.08 -0.10 -0.04 1.49 1.36 1mphA41 ILE 103 HG13 0.17 0.01 -0.08 -0.04 1.21 1.28 1mphA41 ILE 103 HG23 0.08 -0.02 -0.22 -0.04 0.93 0.73 1mphA41 ILE 103 HD13 0.11 -0.06 -0.27 -0.04 0.88 0.62 1mphA41 SER 104 H 0.01 0.37 -0.18 -0.55 8.46 8.12 1mphA41 SER 104 HA 0.02 0.06 0.40 -0.75 4.49 4.21 1mphA41 SER 104 HB2 -0.00 0.11 0.21 -0.04 3.95 4.23 1mphA41 SER 104 HB3 0.00 -0.07 0.05 -0.04 3.93 3.87 1mphA41 SER 105 H -0.00 0.37 -0.26 -0.55 8.46 8.02 1mphA41 SER 105 HA -0.00 0.01 0.52 -0.75 4.49 4.26 1mphA41 SER 105 HB2 -0.02 0.11 0.12 -0.04 3.95 4.13 1mphA41 SER 105 HB3 -0.01 -0.06 0.04 -0.04 3.93 3.86 1mphA41 ALA 106 H 0.01 0.49 -0.15 -0.55 8.40 8.20 1mphA41 ALA 106 HA 0.02 0.07 0.25 -0.75 4.34 3.92 1mphA41 ALA 106 HB3 0.02 0.11 0.10 -0.04 1.41 1.60