============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 8 0.840 -16.312 19.559 -5.946 -99.200 -91.000 TRP 11 1.040 -16.986 25.243 -2.903 -99.200 -91.000 TRP6 11 1.020 -17.384 25.928 -0.687 -99.200 -91.000 TRP 17 1.040 -26.035 32.321 -3.306 -99.200 -91.000 TRP6 17 1.020 -26.978 30.311 -2.515 -99.200 -91.000 TYR 21 0.840 -24.753 38.588 5.043 -99.200 -91.000 PHE 29 1.000 -15.500 35.280 0.616 -99.200 -91.000 PHE 35 1.000 -11.169 22.212 -3.234 -99.200 -91.000 PHE 38 1.000 -4.812 24.945 -7.908 -99.200 -91.000 TYR 40 0.840 0.617 20.115 -1.275 -99.200 -91.000 TYR 46 0.840 -8.258 21.689 -9.303 -99.200 -91.000 PHE 65 1.000 -20.655 36.850 10.476 -99.200 -91.000 HIS 74 0.900 -8.252 12.504 -6.353 -99.200 -91.000 HIS 88 0.900 -24.880 24.589 20.744 -99.200 -91.000 HIS 90 0.900 -21.080 21.502 14.323 -99.200 -91.000 HIS 92 0.900 -22.571 17.823 8.022 -99.200 -91.000 HIS 94 0.900 -25.634 15.114 2.219 -99.200 -91.000 TYR 95 0.840 -27.314 18.785 -7.391 -99.200 -91.000 PHE 113 1.000 -25.286 31.531 2.905 -99.200 -91.000 PHE 114 1.000 -27.992 37.127 1.085 -99.200 -91.000 PHE 126 1.000 -16.796 37.074 19.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iam71 ALA 3 HA 0.02 0.08 0.19 -0.75 4.34 3.88 3iam71 ALA 3 HB3 0.03 -0.02 0.18 -0.04 1.41 1.55 3iam71 SER 4 H 0.03 0.17 0.16 -0.55 8.46 8.27 3iam71 SER 4 HA 0.01 0.20 0.82 -0.75 4.49 4.77 3iam71 SER 4 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 3iam71 SER 4 HB3 0.02 0.07 0.10 -0.04 3.93 4.07 3iam71 SER 5 H 0.04 0.13 0.02 -0.55 8.46 8.11 3iam71 SER 5 HA 0.06 0.05 0.45 -0.75 4.49 4.30 3iam71 SER 5 HB2 0.15 0.08 0.00 -0.04 3.95 4.14 3iam71 SER 5 HB3 0.16 0.02 0.10 -0.04 3.93 4.17 3iam71 GLU 6 H 0.00 0.23 -0.43 -0.55 8.60 7.86 3iam71 GLU 6 HA -0.09 0.08 0.37 -0.75 4.29 3.90 3iam71 GLU 6 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 3iam71 GLU 6 HB3 0.04 0.03 -0.04 -0.04 1.99 1.98 3iam71 GLU 6 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 3iam71 GLU 6 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 3iam71 ARG 7 H -0.01 0.15 -0.33 -0.55 8.46 7.72 3iam71 ARG 7 HA 0.10 0.07 0.48 -0.75 4.34 4.23 3iam71 ARG 7 HB2 0.00 -0.00 0.13 -0.04 1.90 1.99 3iam71 ARG 7 HB3 -0.02 0.13 0.16 -0.04 1.80 2.03 3iam71 ARG 7 HG2 -0.00 -0.05 -0.06 -0.04 1.67 1.52 3iam71 ARG 7 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 3iam71 ARG 7 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 3iam71 ARG 7 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 3iam71 GLU 8 H -0.11 0.48 -0.06 -0.55 8.60 8.37 3iam71 GLU 8 HA -0.18 0.02 0.32 -0.75 4.29 3.69 3iam71 GLU 8 HB2 -0.16 0.03 0.08 -0.04 2.09 2.00 3iam71 GLU 8 HB3 -0.55 0.07 0.04 -0.04 1.99 1.50 3iam71 GLU 8 HG2 -0.63 -0.01 -0.05 -0.04 2.34 1.60 3iam71 GLU 8 HG3 -0.73 -0.03 0.03 -0.04 2.34 1.56 3iam71 LEU 9 H -0.23 0.37 -0.65 -0.55 8.37 7.31 3iam71 LEU 9 HA -0.25 0.02 0.40 -0.75 4.35 3.77 3iam71 LEU 9 HB2 -0.20 0.11 0.07 -0.04 1.64 1.58 3iam71 LEU 9 HB3 -0.52 0.16 0.11 -0.04 1.64 1.35 3iam71 LEU 9 HG -0.27 -0.07 -0.20 -0.04 1.64 1.05 3iam71 LEU 9 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3iam71 LEU 9 HD23 -0.31 0.01 -0.16 -0.04 0.89 0.39 3iam71 TYR 10 H -0.18 0.44 -0.04 -0.55 8.29 7.96 3iam71 TYR 10 HA 0.15 0.01 0.43 -0.75 4.56 4.40 3iam71 TYR 10 HB2 -0.05 0.17 0.18 -0.04 3.06 3.32 3iam71 TYR 10 HB3 0.04 -0.08 0.08 -0.04 2.98 2.98 3iam71 TYR 10 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 3iam71 TYR 10 HE2 -0.06 0.03 -0.08 -0.04 6.85 6.69 3iam71 GLU 11 H -0.01 0.38 -0.33 -0.55 8.60 8.09 3iam71 GLU 11 HA -0.01 0.03 0.42 -0.75 4.29 3.98 3iam71 GLU 11 HB2 -0.07 0.04 0.09 -0.04 2.09 2.12 3iam71 GLU 11 HB3 -0.10 0.09 0.00 -0.04 1.99 1.94 3iam71 GLU 11 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 3iam71 GLU 11 HG3 -0.03 0.00 0.06 -0.04 2.34 2.33 3iam71 ALA 12 H -0.07 0.42 -0.45 -0.55 8.40 7.76 3iam71 ALA 12 HA -0.14 0.05 0.65 -0.75 4.34 4.14 3iam71 ALA 12 HB3 -0.05 0.05 0.11 -0.04 1.41 1.47 3iam71 TRP 13 H 0.17 0.44 0.02 -0.55 7.97 8.05 3iam71 TRP 13 HA -0.14 0.02 0.45 -0.75 4.62 4.19 3iam71 TRP 13 HB2 -0.03 0.02 0.06 -0.04 3.23 3.24 3iam71 TRP 13 HB3 0.07 0.07 0.19 -0.04 3.23 3.52 3iam71 TRP 13 HD1 0.18 -0.04 -0.11 -0.04 7.22 7.21 3iam71 TRP 13 HE1 0.15 0.36 0.03 -0.04 10.20 10.69 3iam71 TRP 13 HE3 -0.08 -0.03 0.01 -0.04 7.59 7.44 3iam71 TRP 13 HZ2 -0.05 -0.00 -0.35 -0.04 7.44 7.00 3iam71 TRP 13 HZ3 -0.06 -0.02 -0.13 -0.04 7.13 6.88 3iam71 TRP 13 HH2 -0.06 0.04 -0.33 -0.04 7.19 6.80 3iam71 VAL 14 H -0.04 0.52 -0.27 -0.55 8.24 7.90 3iam71 VAL 14 HA -0.49 0.05 0.49 -0.75 4.13 3.43 3iam71 VAL 14 HB -0.15 0.10 -0.04 -0.04 2.12 1.99 3iam71 VAL 14 HG13 -0.15 -0.01 -0.04 -0.04 0.97 0.72 3iam71 VAL 14 HG23 0.00 0.11 0.04 -0.04 0.95 1.06 3iam71 GLU 15 H -0.32 0.23 -0.45 -0.55 8.60 7.51 3iam71 GLU 15 HA -0.39 0.04 0.32 -0.75 4.29 3.50 3iam71 GLU 15 HB2 -0.28 0.16 0.25 -0.04 2.09 2.18 3iam71 GLU 15 HB3 -0.67 0.06 0.10 -0.04 1.99 1.44 3iam71 GLU 15 HG2 -0.31 -0.07 0.04 -0.04 2.34 1.96 3iam71 GLU 15 HG3 -0.14 0.02 0.05 -0.04 2.34 2.24 3iam71 LEU 16 H -0.69 0.63 -0.07 -0.55 8.37 7.69 3iam71 LEU 16 HA -1.36 -0.00 0.42 -0.75 4.35 2.65 3iam71 LEU 16 HB2 -0.48 0.07 0.09 -0.04 1.64 1.28 3iam71 LEU 16 HB3 -0.51 0.13 0.07 -0.04 1.64 1.29 3iam71 LEU 16 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 3iam71 LEU 16 HD13 -0.22 -0.01 -0.26 -0.04 0.93 0.40 3iam71 LEU 16 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.43 3iam71 LEU 17 H -0.73 0.43 -0.35 -0.55 8.37 7.17 3iam71 LEU 17 HA -0.31 -0.00 0.36 -0.75 4.35 3.65 3iam71 LEU 17 HB2 -0.49 0.25 0.13 -0.04 1.64 1.50 3iam71 LEU 17 HB3 -0.30 -0.07 -0.02 -0.04 1.64 1.20 3iam71 LEU 17 HG -1.58 0.31 0.12 -0.04 1.64 0.45 3iam71 LEU 17 HD13 -0.77 -0.03 -0.04 -0.04 0.93 0.05 3iam71 LEU 17 HD23 -0.57 -0.02 -0.08 -0.04 0.89 0.17 3iam71 SER 18 H -0.41 0.43 -0.34 -0.55 8.46 7.60 3iam71 SER 18 HA -0.16 0.00 0.35 -0.75 4.49 3.93 3iam71 SER 18 HB2 -0.27 0.18 0.22 -0.04 3.95 4.04 3iam71 SER 18 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 3iam71 TRP 19 H -0.25 0.50 -0.12 -0.55 7.97 7.56 3iam71 TRP 19 HA 0.12 -0.01 0.45 -0.75 4.62 4.43 3iam71 TRP 19 HB2 -0.36 0.19 0.17 -0.04 3.23 3.19 3iam71 TRP 19 HB3 0.07 -0.07 0.04 -0.04 3.23 3.23 3iam71 TRP 19 HD1 0.04 -0.04 -0.02 -0.04 7.22 7.15 3iam71 TRP 19 HE1 0.00 -0.03 -0.01 -0.04 10.20 10.13 3iam71 TRP 19 HE3 -0.88 0.02 -0.01 -0.04 7.59 6.67 3iam71 TRP 19 HZ2 0.01 -0.03 -0.03 -0.04 7.44 7.35 3iam71 TRP 19 HZ3 -0.11 0.07 -0.15 -0.04 7.13 6.90 3iam71 TRP 19 HH2 0.01 0.14 -0.03 -0.04 7.19 7.28 3iam71 MET 20 H 0.02 0.60 -0.18 -0.55 8.47 8.37 3iam71 MET 20 HA 0.23 -0.03 0.31 -0.75 4.52 4.28 3iam71 MET 20 HB2 0.13 0.20 0.12 -0.04 2.15 2.55 3iam71 MET 20 HB3 0.37 -0.03 -0.08 -0.04 2.03 2.24 3iam71 MET 20 HG2 0.34 -0.07 -0.08 -0.04 2.63 2.78 3iam71 MET 20 HG3 -0.07 0.28 -0.06 -0.04 2.56 2.67 3iam71 MET 20 HE3 0.05 0.01 -0.35 -0.04 2.10 1.77 3iam71 ARG 21 H -0.14 0.50 -0.24 -0.55 8.46 8.03 3iam71 ARG 21 HA -0.37 0.03 0.43 -0.75 4.34 3.67 3iam71 ARG 21 HB2 -0.26 0.09 0.12 -0.04 1.90 1.81 3iam71 ARG 21 HB3 -0.28 -0.03 -0.00 -0.04 1.80 1.45 3iam71 ARG 21 HG2 -1.86 -0.04 -0.02 -0.04 1.67 -0.29 3iam71 ARG 21 HG3 -0.89 0.09 -0.03 -0.04 1.67 0.79 3iam71 ARG 21 HD2 -0.30 0.01 -0.03 -0.04 3.22 2.85 3iam71 ARG 21 HD3 -0.44 -0.01 -0.02 -0.04 3.22 2.72 3iam71 GLU 22 H 0.08 0.49 -0.19 -0.55 8.60 8.44 3iam71 GLU 22 HA 0.08 0.02 0.49 -0.75 4.29 4.13 3iam71 GLU 22 HB2 0.18 0.09 0.16 -0.04 2.09 2.49 3iam71 GLU 22 HB3 0.36 0.08 0.28 -0.04 1.99 2.66 3iam71 GLU 22 HG2 0.29 -0.02 -0.16 -0.04 2.34 2.41 3iam71 GLU 22 HG3 0.13 -0.02 0.02 -0.04 2.34 2.43 3iam71 TYR 23 H 0.30 0.65 0.09 -0.55 8.29 8.79 3iam71 TYR 23 HA 0.16 -0.01 0.44 -0.75 4.56 4.40 3iam71 TYR 23 HB2 -0.56 -0.02 0.08 -0.04 3.06 2.53 3iam71 TYR 23 HB3 -0.04 0.12 0.07 -0.04 2.98 3.10 3iam71 TYR 23 HD2 -0.47 0.02 -0.23 -0.04 7.15 6.42 3iam71 TYR 23 HE2 0.06 0.04 -0.11 -0.04 6.85 6.80 3iam71 ALA 24 H 0.23 0.49 -0.38 -0.55 8.40 8.19 3iam71 ALA 24 HA 0.26 -0.02 0.26 -0.75 4.34 4.09 3iam71 ALA 24 HB3 0.18 0.08 0.10 -0.04 1.41 1.73 3iam71 GLN 25 H 0.06 0.45 -0.17 -0.55 8.47 8.27 3iam71 GLN 25 HA 0.03 0.09 0.73 -0.75 4.36 4.46 3iam71 GLN 25 HB2 0.02 0.04 0.09 -0.04 2.15 2.26 3iam71 GLN 25 HB3 0.01 -0.06 0.14 -0.04 2.02 2.07 3iam71 GLN 25 HG2 -0.01 0.34 0.16 -0.04 2.40 2.86 3iam71 GLN 25 HG3 -0.01 -0.09 0.05 -0.04 2.39 2.30 3iam71 GLN 25 HE21 0.02 -0.06 0.02 -0.04 6.97 6.90 3iam71 GLN 25 HE22 -0.09 0.00 0.07 -0.04 7.69 7.62 3iam71 ALA 26 H 0.03 0.39 -0.19 -0.55 8.40 8.08 3iam71 ALA 26 HA -0.00 0.08 0.51 -0.75 4.34 4.17 3iam71 ALA 26 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 3iam71 LYS 27 H -0.13 0.65 0.01 -0.55 8.42 8.39 3iam71 LYS 27 HA -0.10 0.15 0.83 -0.75 4.32 4.44 3iam71 LYS 27 HB2 -0.27 0.03 -0.07 -0.04 1.87 1.53 3iam71 LYS 27 HB3 -0.16 -0.02 0.07 -0.04 1.79 1.64 3iam71 LYS 27 HG2 -0.67 -0.03 -0.08 -0.04 1.46 0.64 3iam71 LYS 27 HG3 -1.21 -0.06 -0.05 -0.04 1.46 0.10 3iam71 LYS 27 HD2 -0.15 -0.01 -0.01 -0.04 1.69 1.48 3iam71 LYS 27 HD3 -0.15 0.11 -0.05 -0.04 1.68 1.55 3iam71 LYS 27 HE2 -0.11 -0.04 -0.07 -0.04 2.99 2.73 3iam71 LYS 27 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.81 3iam71 GLY 28 H -0.01 0.04 -0.66 -0.55 8.43 7.26 3iam71 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 3iam71 GLY 28 HA3 0.01 -0.03 0.32 -0.51 4.01 3.81 3iam71 VAL 29 H 0.09 0.81 0.23 -0.55 8.24 8.83 3iam71 VAL 29 HA 0.11 0.09 0.69 -0.75 4.13 4.26 3iam71 VAL 29 HB 0.17 0.07 -0.29 -0.04 2.12 2.02 3iam71 VAL 29 HG13 0.37 -0.01 -0.24 -0.04 0.97 1.06 3iam71 VAL 29 HG23 0.30 0.04 0.08 -0.04 0.95 1.32 3iam71 ARG 30 H 0.12 0.16 0.07 -0.55 8.46 8.26 3iam71 ARG 30 HA 0.09 0.02 0.36 -0.75 4.34 4.06 3iam71 ARG 30 HB2 0.04 0.06 -0.08 -0.04 1.90 1.88 3iam71 ARG 30 HB3 0.02 -0.01 -0.14 -0.04 1.80 1.63 3iam71 ARG 30 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.59 3iam71 ARG 30 HG3 0.03 0.10 -0.05 -0.04 1.67 1.71 3iam71 ARG 30 HD2 0.05 0.01 -0.02 -0.04 3.22 3.22 3iam71 ARG 30 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 3iam71 PHE 31 H 0.20 0.17 0.26 -0.55 8.34 8.43 3iam71 PHE 31 HA -0.03 0.25 0.97 -0.75 4.62 5.06 3iam71 PHE 31 HB2 0.02 0.06 0.10 -0.04 3.15 3.29 3iam71 PHE 31 HB3 0.01 -0.03 0.15 -0.04 3.06 3.14 3iam71 PHE 31 HD2 -0.02 0.02 -0.22 -0.04 7.28 7.01 3iam71 PHE 31 HE2 -0.07 -0.05 -0.12 -0.04 7.38 7.10 3iam71 PHE 31 HZ -0.11 -0.05 -0.09 -0.04 7.32 7.02 3iam71 GLU 32 H -0.74 0.56 0.23 -0.55 8.60 8.10 3iam71 GLU 32 HA -0.16 0.16 0.97 -0.75 4.29 4.50 3iam71 GLU 32 HB2 -0.14 -0.02 -0.35 -0.04 2.09 1.54 3iam71 GLU 32 HB3 -0.20 -0.06 -0.09 -0.04 1.99 1.60 3iam71 GLU 32 HG2 -0.10 0.15 -0.16 -0.04 2.34 2.19 3iam71 GLU 32 HG3 -0.07 -0.00 0.07 -0.04 2.34 2.30 3iam71 LYS 33 H -0.10 0.18 0.11 -0.55 8.42 8.06 3iam71 LYS 33 HA -0.15 0.05 0.80 -0.75 4.32 4.26 3iam71 LYS 33 HB2 0.04 0.01 0.11 -0.04 1.87 1.98 3iam71 LYS 33 HB3 -0.01 0.03 0.16 -0.04 1.79 1.93 3iam71 LYS 33 HG2 -0.02 -0.01 -0.35 -0.04 1.46 1.04 3iam71 LYS 33 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 3iam71 LYS 33 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.49 3iam71 LYS 33 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 3iam71 LYS 33 HE2 0.00 0.02 -0.05 -0.04 2.99 2.91 3iam71 LYS 33 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3iam71 GLU 34 H -0.09 0.73 0.48 -0.55 8.60 9.17 3iam71 GLU 34 HA -0.08 0.16 0.67 -0.75 4.29 4.28 3iam71 GLU 34 HB2 -0.11 -0.02 -0.17 -0.04 2.09 1.75 3iam71 GLU 34 HB3 -0.07 -0.06 -0.09 -0.04 1.99 1.73 3iam71 GLU 34 HG2 -0.07 -0.02 -0.06 -0.04 2.34 2.14 3iam71 GLU 34 HG3 -0.06 0.00 0.06 -0.04 2.34 2.29 3iam71 ALA 35 H -0.04 0.18 0.19 -0.55 8.40 8.19 3iam71 ALA 35 HA -0.03 0.07 0.45 -0.75 4.34 4.08 3iam71 ALA 35 HB3 -0.06 0.08 0.02 -0.04 1.41 1.41 3iam71 ASP 36 H -0.02 0.20 0.16 -0.55 8.40 8.19 3iam71 ASP 36 HA 0.01 0.16 1.07 -0.75 4.63 5.12 3iam71 ASP 36 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 3iam71 ASP 36 HB3 0.02 0.08 0.11 -0.04 2.70 2.86 3iam71 PHE 37 H 0.30 0.43 0.18 -0.55 8.34 8.70 3iam71 PHE 37 HA 0.00 0.10 0.39 -0.75 4.62 4.35 3iam71 PHE 37 HB2 0.07 0.04 0.12 -0.04 3.15 3.34 3iam71 PHE 37 HB3 0.08 -0.17 -0.04 -0.04 3.06 2.88 3iam71 PHE 37 HD2 -0.00 -0.06 -0.15 -0.04 7.28 7.02 3iam71 PHE 37 HE2 0.04 0.06 -0.33 -0.04 7.38 7.11 3iam71 PHE 37 HZ -0.13 0.04 -0.16 -0.04 7.32 7.03 3iam71 PRO 38 HA -0.15 0.12 0.62 -0.51 4.44 4.52 3iam71 PRO 38 HB2 0.13 -0.01 0.08 -0.04 2.28 2.45 3iam71 PRO 38 HB3 0.15 0.07 0.12 -0.04 2.02 2.32 3iam71 PRO 38 HG2 0.05 0.05 0.11 -0.04 2.03 2.20 3iam71 PRO 38 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 3iam71 PRO 38 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 3iam71 PRO 38 HD3 -0.03 0.28 0.24 -0.04 3.65 4.10 3iam71 ASP 39 H 0.21 0.11 -0.15 -0.55 8.40 8.03 3iam71 ASP 39 HA 0.16 0.11 0.29 -0.75 4.63 4.45 3iam71 ASP 39 HB2 0.11 0.08 0.15 -0.04 2.71 3.01 3iam71 ASP 39 HB3 0.15 -0.01 0.11 -0.04 2.70 2.91 3iam71 PHE 40 H 0.16 0.28 -0.91 -0.55 8.34 7.32 3iam71 PHE 40 HA -0.21 0.21 0.88 -0.75 4.62 4.74 3iam71 PHE 40 HB2 -0.49 -0.06 -0.02 -0.04 3.15 2.53 3iam71 PHE 40 HB3 -0.11 0.12 0.08 -0.04 3.06 3.12 3iam71 PHE 40 HD2 -1.06 -0.01 -0.14 -0.04 7.28 6.03 3iam71 PHE 40 HE2 -0.26 0.00 -0.07 -0.04 7.38 7.02 3iam71 PHE 40 HZ -0.15 -0.00 -0.05 -0.04 7.32 7.08 3iam71 ILE 41 H -0.09 0.20 0.14 -0.55 8.25 7.95 3iam71 ILE 41 HA -0.27 0.11 0.53 -0.75 4.18 3.79 3iam71 ILE 41 HB -0.88 0.01 0.16 -0.04 1.89 1.15 3iam71 ILE 41 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 3iam71 ILE 41 HG13 0.05 0.02 0.05 -0.04 1.21 1.28 3iam71 ILE 41 HG23 -0.23 -0.00 -0.00 -0.04 0.93 0.65 3iam71 ILE 41 HD13 -0.11 -0.03 -0.03 -0.04 0.88 0.67 3iam71 TYR 42 H -0.18 0.22 -0.15 -0.55 8.29 7.62 3iam71 TYR 42 HA -0.04 0.22 0.68 -0.75 4.56 4.67 3iam71 TYR 42 HB2 0.03 -0.01 -0.06 -0.04 3.06 2.97 3iam71 TYR 42 HB3 0.00 -0.04 0.04 -0.04 2.98 2.94 3iam71 TYR 42 HD2 0.01 0.07 -0.15 -0.04 7.15 7.03 3iam71 TYR 42 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.79 3iam71 ARG 43 H -0.04 0.00 -0.50 -0.55 8.46 7.37 3iam71 ARG 43 HA 0.04 -0.10 0.53 -0.75 4.34 4.05 3iam71 ARG 43 HB2 0.06 -0.00 0.06 -0.04 1.90 1.98 3iam71 ARG 43 HB3 -0.13 -0.00 0.10 -0.04 1.80 1.73 3iam71 ARG 43 HG2 -0.07 -0.01 -0.60 -0.04 1.67 0.95 3iam71 ARG 43 HG3 0.01 0.06 -0.34 -0.04 1.67 1.36 3iam71 ARG 43 HD2 -0.33 -0.13 -0.07 -0.04 3.22 2.65 3iam71 ARG 43 HD3 -0.56 0.23 0.04 -0.04 3.22 2.89 3iam71 MET 44 H 0.01 -0.06 0.14 -0.55 8.47 8.01 3iam71 MET 44 HA -0.03 0.27 0.66 -0.75 4.52 4.67 3iam71 MET 44 HB2 0.00 -0.13 0.24 -0.04 2.15 2.22 3iam71 MET 44 HB3 -0.01 -0.00 0.10 -0.04 2.03 2.08 3iam71 MET 44 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 3iam71 MET 44 HG3 0.03 0.23 -0.15 -0.04 2.56 2.62 3iam71 MET 44 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 3iam71 GLU 45 H -0.01 0.05 0.16 -0.55 8.60 8.26 3iam71 GLU 45 HA -0.02 0.23 0.76 -0.75 4.29 4.51 3iam71 GLU 45 HB2 -0.01 0.01 0.10 -0.04 2.09 2.15 3iam71 GLU 45 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3iam71 GLU 45 HG2 0.00 0.01 -0.11 -0.04 2.34 2.20 3iam71 GLU 45 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 3iam71 ARG 46 H 0.00 -0.19 -0.07 -0.55 8.46 7.65 3iam71 ARG 46 HA 0.02 0.05 0.31 -0.75 4.34 3.97 3iam71 ARG 46 HB2 0.04 -0.11 0.08 -0.04 1.90 1.87 3iam71 ARG 46 HB3 0.06 0.15 0.08 -0.04 1.80 2.06 3iam71 ARG 46 HG2 0.03 0.05 0.08 -0.04 1.67 1.79 3iam71 ARG 46 HG3 0.02 -0.13 0.12 -0.04 1.67 1.64 3iam71 ARG 46 HD2 0.08 0.06 0.06 -0.04 3.22 3.37 3iam71 ARG 46 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 3iam71 PRO 47 HA 0.05 0.15 0.50 -0.51 4.44 4.63 3iam71 PRO 47 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.21 3iam71 PRO 47 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 3iam71 PRO 47 HG2 0.04 0.00 0.08 -0.04 2.03 2.10 3iam71 PRO 47 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 3iam71 PRO 47 HD2 0.04 0.03 0.23 -0.04 3.68 3.94 3iam71 PRO 47 HD3 0.02 0.14 0.16 -0.04 3.65 3.94 3iam71 TYR 48 H 0.11 0.27 0.14 -0.55 8.29 8.25 3iam71 TYR 48 HA -0.05 0.00 0.64 -0.75 4.56 4.39 3iam71 TYR 48 HB2 -0.01 0.16 -0.27 -0.04 3.06 2.90 3iam71 TYR 48 HB3 0.04 0.05 0.00 -0.04 2.98 3.02 3iam71 TYR 48 HD2 0.01 0.10 -0.19 -0.04 7.15 7.03 3iam71 TYR 48 HE2 -0.18 0.05 -0.13 -0.04 6.85 6.56 3iam71 ASP 49 H -0.53 0.00 0.14 -0.55 8.40 7.47 3iam71 ASP 49 HA -0.02 0.25 0.80 -0.75 4.63 4.91 3iam71 ASP 49 HB2 -0.07 0.01 0.11 -0.04 2.71 2.71 3iam71 ASP 49 HB3 -0.04 0.05 -0.17 -0.04 2.70 2.49 3iam71 LEU 50 H -0.90 -0.05 0.12 -0.55 8.37 6.99 3iam71 LEU 50 HA -0.32 0.10 0.66 -0.75 4.35 4.03 3iam71 LEU 50 HB2 -0.84 0.04 0.13 -0.04 1.64 0.93 3iam71 LEU 50 HB3 -0.53 0.00 0.05 -0.04 1.64 1.13 3iam71 LEU 50 HG -1.03 0.04 0.06 -0.04 1.64 0.67 3iam71 LEU 50 HD13 -0.76 -0.02 0.02 -0.04 0.93 0.14 3iam71 LEU 50 HD23 -1.17 -0.00 0.00 -0.04 0.89 -0.32 3iam71 PRO 51 HA -0.03 0.11 0.32 -0.51 4.44 4.32 3iam71 PRO 51 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.18 3iam71 PRO 51 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 3iam71 PRO 51 HG2 0.02 0.00 -0.08 -0.04 2.03 1.93 3iam71 PRO 51 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 3iam71 PRO 51 HD2 -0.06 0.04 0.16 -0.04 3.68 3.78 3iam71 PRO 51 HD3 -0.11 0.17 0.28 -0.04 3.65 3.95 3iam71 THR 52 H 0.01 0.07 -0.20 -0.55 8.28 7.61 3iam71 THR 52 HA -0.02 0.28 0.39 -0.75 4.39 4.28 3iam71 THR 52 HB 0.04 -0.44 0.24 -0.04 4.32 4.11 3iam71 THR 52 HG23 -0.04 0.04 -0.01 -0.04 1.22 1.17 3iam71 THR 53 H -0.01 0.12 0.12 -0.55 8.28 7.97 3iam71 THR 53 HA -0.05 0.21 0.81 -0.75 4.39 4.62 3iam71 THR 53 HB -0.62 -0.03 0.13 -0.04 4.32 3.76 3iam71 THR 53 HG23 -0.97 0.03 -0.17 -0.04 1.22 0.07 3iam71 ILE 54 H 0.26 0.09 0.01 -0.55 8.25 8.06 3iam71 ILE 54 HA 0.09 0.18 1.08 -0.75 4.18 4.78 3iam71 ILE 54 HB 0.10 0.05 -0.02 -0.04 1.89 1.97 3iam71 ILE 54 HG12 0.15 -0.07 0.05 -0.04 1.49 1.58 3iam71 ILE 54 HG13 0.28 0.06 -0.20 -0.04 1.21 1.31 3iam71 ILE 54 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 3iam71 ILE 54 HD13 0.05 0.01 -0.05 -0.04 0.88 0.84 3iam71 MET 55 H -0.12 0.65 0.44 -0.55 8.47 8.89 3iam71 MET 55 HA -0.61 0.14 0.70 -0.75 4.52 4.00 3iam71 MET 55 HB2 -1.43 -0.13 -0.08 -0.04 2.15 0.48 3iam71 MET 55 HB3 -0.40 0.06 -0.10 -0.04 2.03 1.55 3iam71 MET 55 HG2 -0.40 -0.02 -0.13 -0.04 2.63 2.03 3iam71 MET 55 HG3 -0.78 0.16 0.06 -0.04 2.56 1.95 3iam71 MET 55 HE3 -0.15 0.03 -0.17 -0.04 2.10 1.77 3iam71 THR 56 H -0.07 0.35 0.27 -0.55 8.28 8.27 3iam71 THR 56 HA 0.01 0.43 1.23 -0.75 4.39 5.30 3iam71 THR 56 HB -0.06 -0.10 0.02 -0.04 4.32 4.14 3iam71 THR 56 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 3iam71 ALA 57 H 0.16 0.73 0.35 -0.55 8.40 9.09 3iam71 ALA 57 HA -0.17 0.14 1.13 -0.75 4.34 4.69 3iam71 ALA 57 HB3 -0.06 -0.01 -0.03 -0.04 1.41 1.28 3iam71 SER 58 H -0.47 0.51 0.35 -0.55 8.46 8.30 3iam71 SER 58 HA -0.17 0.17 0.94 -0.75 4.49 4.68 3iam71 SER 58 HB2 -0.19 0.13 0.14 -0.04 3.95 3.99 3iam71 SER 58 HB3 -0.16 -0.05 -0.21 -0.04 3.93 3.48 3iam71 LEU 59 H -0.32 0.44 0.20 -0.55 8.37 8.14 3iam71 LEU 59 HA -0.20 0.32 0.95 -0.75 4.35 4.66 3iam71 LEU 59 HB2 -0.66 -0.11 0.18 -0.04 1.64 1.01 3iam71 LEU 59 HB3 -0.58 0.08 0.03 -0.04 1.64 1.13 3iam71 LEU 59 HG -0.04 -0.08 -0.21 -0.04 1.64 1.26 3iam71 LEU 59 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.62 3iam71 LEU 59 HD23 0.19 0.06 -0.01 -0.04 0.89 1.09 3iam71 SER 60 H -0.17 0.42 0.02 -0.55 8.46 8.19 3iam71 SER 60 HA -0.20 0.05 0.57 -0.75 4.49 4.15 3iam71 SER 60 HB2 -0.06 0.03 -0.15 -0.04 3.95 3.73 3iam71 SER 60 HB3 -0.07 -0.04 -0.51 -0.04 3.93 3.27 3iam71 ASP 61 H 0.05 0.16 -0.04 -0.55 8.40 8.03 3iam71 ASP 61 HA 0.22 0.33 0.95 -0.75 4.63 5.37 3iam71 ASP 61 HB2 0.14 -0.08 0.25 -0.04 2.71 2.98 3iam71 ASP 61 HB3 0.32 0.17 0.04 -0.04 2.70 3.19 3iam71 GLY 62 H 0.09 0.08 0.19 -0.55 8.43 8.25 3iam71 GLY 62 HA2 0.05 0.19 0.48 -0.51 4.01 4.22 3iam71 GLY 62 HA3 0.05 0.04 0.38 -0.51 4.01 3.97 3iam71 LEU 63 H 0.04 -0.05 -0.01 -0.55 8.37 7.81 3iam71 LEU 63 HA 0.01 0.22 0.60 -0.75 4.35 4.43 3iam71 LEU 63 HB2 -0.00 -0.12 0.09 -0.04 1.64 1.56 3iam71 LEU 63 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 3iam71 LEU 63 HG 0.03 0.07 0.03 -0.04 1.64 1.73 3iam71 LEU 63 HD13 0.05 0.00 -0.11 -0.04 0.93 0.82 3iam71 LEU 63 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.93 3iam71 GLY 64 H 0.01 0.06 -0.60 -0.55 8.43 7.34 3iam71 GLY 64 HA2 -0.02 0.11 0.17 -0.51 4.01 3.75 3iam71 GLY 64 HA3 -0.03 0.19 0.53 -0.51 4.01 4.19 3iam71 GLU 65 H -0.08 -0.08 -0.26 -0.55 8.60 7.64 3iam71 GLU 65 HA -0.12 0.22 0.62 -0.75 4.29 4.25 3iam71 GLU 65 HB2 -0.33 -0.17 0.08 -0.04 2.09 1.63 3iam71 GLU 65 HB3 -0.35 0.14 -0.02 -0.04 1.99 1.72 3iam71 GLU 65 HG2 -0.17 0.01 -0.13 -0.04 2.34 2.01 3iam71 GLU 65 HG3 -0.42 -0.01 -0.01 -0.04 2.34 1.86 3iam71 PRO 66 HA -0.21 0.08 0.37 -0.51 4.44 4.18 3iam71 PRO 66 HB2 -0.10 -0.01 -0.04 -0.04 2.28 2.09 3iam71 PRO 66 HB3 -0.15 0.07 0.03 -0.04 2.02 1.93 3iam71 PRO 66 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 3iam71 PRO 66 HG3 -0.10 0.10 0.08 -0.04 2.03 2.06 3iam71 PRO 66 HD2 -0.11 0.08 0.19 -0.04 3.68 3.80 3iam71 PRO 66 HD3 -0.11 0.18 0.32 -0.04 3.65 4.00 3iam71 PHE 67 H -0.58 0.64 0.41 -0.55 8.34 8.25 3iam71 PHE 67 HA -0.02 0.12 0.88 -0.75 4.62 4.85 3iam71 PHE 67 HB2 -0.00 0.04 0.06 -0.04 3.15 3.20 3iam71 PHE 67 HB3 0.02 -0.04 -0.06 -0.04 3.06 2.94 3iam71 PHE 67 HD2 -0.03 -0.09 -0.23 -0.04 7.28 6.89 3iam71 PHE 67 HE2 -0.05 -0.00 -0.20 -0.04 7.38 7.09 3iam71 PHE 67 HZ 0.11 -0.01 -0.14 -0.04 7.32 7.24 3iam71 LEU 68 H -0.38 0.23 0.21 -0.55 8.37 7.89 3iam71 LEU 68 HA -0.06 0.18 0.72 -0.75 4.35 4.43 3iam71 LEU 68 HB2 -0.12 0.07 -0.20 -0.04 1.64 1.36 3iam71 LEU 68 HB3 -0.33 -0.13 0.10 -0.04 1.64 1.25 3iam71 LEU 68 HG -0.15 -0.04 -0.08 -0.04 1.64 1.33 3iam71 LEU 68 HD13 0.05 0.01 -0.22 -0.04 0.93 0.73 3iam71 LEU 68 HD23 -0.07 0.01 -0.04 -0.04 0.89 0.75 3iam71 LEU 69 H -0.03 0.44 0.33 -0.55 8.37 8.56 3iam71 LEU 69 HA -0.06 0.18 0.97 -0.75 4.35 4.69 3iam71 LEU 69 HB2 -0.03 0.11 0.10 -0.04 1.64 1.77 3iam71 LEU 69 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 3iam71 LEU 69 HG -0.08 0.00 -0.16 -0.04 1.64 1.37 3iam71 LEU 69 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 3iam71 LEU 69 HD23 -0.07 0.01 0.04 -0.04 0.89 0.83 3iam71 ALA 70 H 0.02 0.46 0.36 -0.55 8.40 8.70 3iam71 ALA 70 HA 0.11 0.49 1.07 -0.75 4.34 5.26 3iam71 ALA 70 HB3 0.27 -0.02 -0.03 -0.04 1.41 1.59 3iam71 ASP 71 H -0.03 0.39 0.43 -0.55 8.40 8.64 3iam71 ASP 71 HA -0.26 0.47 0.90 -0.75 4.63 4.98 3iam71 ASP 71 HB2 -0.23 0.01 0.14 -0.04 2.71 2.59 3iam71 ASP 71 HB3 -0.11 -0.01 -0.01 -0.04 2.70 2.53 3iam71 VAL 72 H -0.63 0.42 0.27 -0.55 8.24 7.75 3iam71 VAL 72 HA -0.46 0.16 0.85 -0.75 4.13 3.94 3iam71 VAL 72 HB -1.45 -0.01 -0.01 -0.04 2.12 0.61 3iam71 VAL 72 HG13 -1.72 0.01 0.01 -0.04 0.97 -0.77 3iam71 VAL 72 HG23 -0.33 0.03 -0.12 -0.04 0.95 0.48 3iam71 SER 73 H -0.20 0.31 0.21 -0.55 8.46 8.23 3iam71 SER 73 HA -0.09 0.04 0.38 -0.75 4.49 4.06 3iam71 SER 73 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 3iam71 SER 73 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 3iam71 PRO 74 HA 0.48 0.04 0.37 -0.51 4.44 4.82 3iam71 PRO 74 HB2 0.13 -0.07 -0.07 -0.04 2.28 2.22 3iam71 PRO 74 HB3 0.17 -0.03 0.14 -0.04 2.02 2.26 3iam71 PRO 74 HG2 0.06 0.02 -0.03 -0.04 2.03 2.03 3iam71 PRO 74 HG3 0.04 0.06 0.05 -0.04 2.03 2.13 3iam71 PRO 74 HD2 -0.03 0.09 0.21 -0.04 3.68 3.92 3iam71 PRO 74 HD3 -0.07 0.16 0.19 -0.04 3.65 3.89 3iam71 ARG 75 H 0.02 0.05 0.14 -0.55 8.46 8.11 3iam71 ARG 75 HA 0.02 0.15 0.44 -0.75 4.34 4.20 3iam71 ARG 75 HB2 -0.32 0.04 0.06 -0.04 1.90 1.65 3iam71 ARG 75 HB3 -0.39 -0.01 0.13 -0.04 1.80 1.49 3iam71 ARG 75 HG2 -0.24 -0.12 0.14 -0.04 1.67 1.41 3iam71 ARG 75 HG3 -1.01 0.03 0.06 -0.04 1.67 0.71 3iam71 ARG 75 HD2 -0.40 -0.02 0.04 -0.04 3.22 2.80 3iam71 ARG 75 HD3 -0.19 0.03 0.03 -0.04 3.22 3.05 3iam71 HIS 76 H -0.04 0.01 -0.08 -0.55 8.41 7.76 3iam71 HIS 76 HA 0.03 0.17 0.31 -0.75 4.63 4.39 3iam71 HIS 76 HB2 0.05 -0.04 0.09 -0.04 3.26 3.32 3iam71 HIS 76 HB3 0.03 0.03 0.17 -0.04 3.20 3.39 3iam71 HIS 76 HD2 0.05 -0.01 0.03 -0.04 6.97 7.00 3iam71 HIS 76 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 3iam71 ALA 77 H 0.09 0.46 -0.81 -0.55 8.40 7.59 3iam71 ALA 77 HA 0.07 0.16 0.91 -0.75 4.34 4.73 3iam71 ALA 77 HB3 0.05 0.02 -0.11 -0.04 1.41 1.33 3iam71 LYS 78 H 0.04 0.12 0.11 -0.55 8.42 8.13 3iam71 LYS 78 HA 0.03 0.14 0.64 -0.75 4.32 4.38 3iam71 LYS 78 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 3iam71 LYS 78 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 3iam71 LYS 78 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 3iam71 LYS 78 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 3iam71 LYS 78 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 3iam71 LYS 78 HD3 0.03 -0.01 0.14 -0.04 1.68 1.80 3iam71 LYS 78 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 3iam71 LYS 78 HE3 0.03 -0.00 -0.11 -0.04 2.99 2.87 3iam71 LEU 79 H 0.03 0.10 0.13 -0.55 8.37 8.08 3iam71 LEU 79 HA 0.04 -0.01 0.36 -0.75 4.35 3.99 3iam71 LEU 79 HB2 0.03 0.10 -0.18 -0.04 1.64 1.55 3iam71 LEU 79 HB3 0.06 0.02 0.18 -0.04 1.64 1.85 3iam71 LEU 79 HG 0.03 0.01 0.03 -0.04 1.64 1.67 3iam71 LEU 79 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 3iam71 LEU 79 HD23 0.02 0.00 -0.03 -0.04 0.89 0.85 3iam71 LYS 80 H 0.03 0.04 0.02 -0.55 8.42 7.97 3iam71 LYS 80 HA -0.01 0.13 0.44 -0.75 4.32 4.12 3iam71 LYS 80 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.81 3iam71 LYS 80 HB3 -0.09 0.01 -0.02 -0.04 1.79 1.66 3iam71 LYS 80 HG2 0.01 0.02 -0.21 -0.04 1.46 1.24 3iam71 LYS 80 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.32 3iam71 LYS 80 HD2 -0.02 -0.15 0.03 -0.04 1.69 1.50 3iam71 LYS 80 HD3 0.00 0.07 -0.01 -0.04 1.68 1.70 3iam71 LYS 80 HE2 0.10 -0.06 0.18 -0.04 2.99 3.16 3iam71 LYS 80 HE3 0.07 0.01 0.09 -0.04 2.99 3.11 3iam71 ARG 81 H -0.07 0.26 0.30 -0.55 8.46 8.40 3iam71 ARG 81 HA -0.07 0.10 0.64 -0.75 4.34 4.26 3iam71 ARG 81 HB2 -0.34 0.02 0.01 -0.04 1.90 1.55 3iam71 ARG 81 HB3 0.04 0.02 -0.31 -0.04 1.80 1.50 3iam71 ARG 81 HG2 -0.26 0.10 -0.52 -0.04 1.67 0.95 3iam71 ARG 81 HG3 -0.09 -0.04 -0.11 -0.04 1.67 1.39 3iam71 ARG 81 HD2 0.05 0.11 -0.06 -0.04 3.22 3.29 3iam71 ARG 81 HD3 -0.07 -0.13 0.10 -0.04 3.22 3.07 3iam71 ILE 82 H -0.16 0.59 0.37 -0.55 8.25 8.50 3iam71 ILE 82 HA -0.25 0.19 1.10 -0.75 4.18 4.47 3iam71 ILE 82 HB -0.10 -0.05 0.14 -0.04 1.89 1.84 3iam71 ILE 82 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.38 3iam71 ILE 82 HG13 0.07 0.16 0.15 -0.04 1.21 1.55 3iam71 ILE 82 HG23 -0.01 -0.02 0.08 -0.04 0.93 0.94 3iam71 ILE 82 HD13 0.25 -0.03 -0.05 -0.04 0.88 1.01 3iam71 GLY 83 H -0.13 0.67 0.39 -0.55 8.43 8.81 3iam71 GLY 83 HA2 -0.22 0.30 1.17 -0.51 4.01 4.75 3iam71 GLY 83 HA3 -0.20 -0.01 0.26 -0.51 4.01 3.55 3iam71 LEU 84 H -0.01 0.30 0.22 -0.55 8.37 8.34 3iam71 LEU 84 HA 0.07 0.43 1.13 -0.75 4.35 5.22 3iam71 LEU 84 HB2 0.09 -0.08 0.12 -0.04 1.64 1.73 3iam71 LEU 84 HB3 0.10 0.04 -0.01 -0.04 1.64 1.72 3iam71 LEU 84 HG 0.14 -0.09 -0.16 -0.04 1.64 1.49 3iam71 LEU 84 HD13 0.29 -0.01 -0.07 -0.04 0.93 1.10 3iam71 LEU 84 HD23 0.24 0.05 -0.02 -0.04 0.89 1.12 3iam71 ARG 85 H 0.02 0.49 0.27 -0.55 8.46 8.69 3iam71 ARG 85 HA -0.05 0.39 1.08 -0.75 4.34 5.01 3iam71 ARG 85 HB2 0.07 -0.05 -0.24 -0.04 1.90 1.64 3iam71 ARG 85 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.70 3iam71 ARG 85 HG2 -0.28 0.15 -0.15 -0.04 1.67 1.35 3iam71 ARG 85 HG3 0.15 -0.05 -0.14 -0.04 1.67 1.59 3iam71 ARG 85 HD2 0.02 -0.05 -0.17 -0.04 3.22 2.99 3iam71 ARG 85 HD3 -0.04 -0.04 -0.50 -0.04 3.22 2.59 3iam71 LEU 86 H -0.10 0.58 0.20 -0.55 8.37 8.51 3iam71 LEU 86 HA -0.02 0.22 0.73 -0.75 4.35 4.52 3iam71 LEU 86 HB2 -0.07 -0.07 0.14 -0.04 1.64 1.59 3iam71 LEU 86 HB3 -0.02 0.06 0.05 -0.04 1.64 1.69 3iam71 LEU 86 HG -0.04 -0.01 -0.03 -0.04 1.64 1.53 3iam71 LEU 86 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 3iam71 LEU 86 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 3iam71 PRO 87 HA -0.02 0.02 0.12 -0.51 4.44 4.05 3iam71 PRO 87 HB2 0.02 -0.09 0.21 -0.04 2.28 2.37 3iam71 PRO 87 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3iam71 PRO 87 HG2 -0.03 0.31 -0.35 -0.04 2.03 1.91 3iam71 PRO 87 HG3 -0.04 -0.01 -0.14 -0.04 2.03 1.80 3iam71 PRO 87 HD2 0.01 0.20 -0.31 -0.04 3.68 3.54 3iam71 PRO 87 HD3 -0.04 0.35 -0.02 -0.04 3.65 3.90 3iam71 ARG 88 H 0.04 0.20 0.06 -0.55 8.46 8.21 3iam71 ARG 88 HA 0.04 0.05 0.03 -0.75 4.34 3.71 3iam71 ARG 88 HB2 0.12 0.04 0.12 -0.04 1.90 2.14 3iam71 ARG 88 HB3 0.08 0.03 0.10 -0.04 1.80 1.97 3iam71 ARG 88 HG2 0.09 -0.00 0.05 -0.04 1.67 1.77 3iam71 ARG 88 HG3 0.06 -0.05 0.03 -0.04 1.67 1.67 3iam71 ARG 88 HD2 0.32 0.04 0.03 -0.04 3.22 3.57 3iam71 ARG 88 HD3 0.25 -0.03 0.02 -0.04 3.22 3.42 3iam71 ALA 89 H -0.06 0.20 -0.64 -0.55 8.40 7.35 3iam71 ALA 89 HA -0.21 0.18 0.61 -0.75 4.34 4.17 3iam71 ALA 89 HB3 -0.16 -0.00 0.01 -0.04 1.41 1.22 3iam71 HIS 90 H -0.03 0.28 -0.23 -0.55 8.41 7.89 3iam71 HIS 90 HA -0.09 -0.00 0.30 -0.75 4.63 4.09 3iam71 HIS 90 HB2 0.08 -0.06 0.15 -0.04 3.26 3.39 3iam71 HIS 90 HB3 0.05 -0.00 0.03 -0.04 3.20 3.24 3iam71 HIS 90 HD2 0.02 0.02 -0.10 -0.04 6.97 6.87 3iam71 HIS 90 HE1 0.02 -0.06 0.02 -0.04 7.75 7.68 3iam71 ILE 91 H -0.25 0.28 -0.09 -0.55 8.25 7.64 3iam71 ILE 91 HA 0.02 0.17 0.92 -0.75 4.18 4.53 3iam71 ILE 91 HB -0.09 -0.11 0.11 -0.04 1.89 1.76 3iam71 ILE 91 HG12 -0.00 0.05 -0.01 -0.04 1.49 1.48 3iam71 ILE 91 HG13 -0.16 0.30 -0.54 -0.04 1.21 0.76 3iam71 ILE 91 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 3iam71 ILE 91 HD13 -0.06 -0.03 -0.03 -0.04 0.88 0.71 3iam71 HIS 92 H 0.17 0.20 0.12 -0.55 8.41 8.35 3iam71 HIS 92 HA 0.08 0.25 1.00 -0.75 4.63 5.20 3iam71 HIS 92 HB2 0.11 -0.01 -0.01 -0.04 3.26 3.31 3iam71 HIS 92 HB3 0.16 0.01 0.02 -0.04 3.20 3.36 3iam71 HIS 92 HD2 0.08 0.06 -0.14 -0.04 6.97 6.93 3iam71 HIS 92 HE1 0.05 0.02 -0.11 -0.04 7.75 7.66 3iam71 LEU 93 H 0.18 0.35 0.30 -0.55 8.37 8.64 3iam71 LEU 93 HA 0.18 0.14 0.91 -0.75 4.35 4.82 3iam71 LEU 93 HB2 0.09 0.23 0.10 -0.04 1.64 2.02 3iam71 LEU 93 HB3 0.09 -0.10 -0.06 -0.04 1.64 1.53 3iam71 LEU 93 HG 0.10 -0.06 -0.01 -0.04 1.64 1.63 3iam71 LEU 93 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 3iam71 LEU 93 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.82 3iam71 HIS 94 H 0.17 0.19 0.09 -0.55 8.41 8.32 3iam71 HIS 94 HA -0.08 0.32 1.09 -0.75 4.63 5.21 3iam71 HIS 94 HB2 0.01 -0.04 0.08 -0.04 3.26 3.27 3iam71 HIS 94 HB3 -0.16 0.02 0.01 -0.04 3.20 3.02 3iam71 HIS 94 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.84 3iam71 HIS 94 HE1 0.02 -0.03 -0.13 -0.04 7.75 7.56 3iam71 ALA 95 H -0.11 0.41 0.19 -0.55 8.40 8.34 3iam71 ALA 95 HA -0.01 0.21 0.93 -0.75 4.34 4.71 3iam71 ALA 95 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 3iam71 HIS 96 H 0.10 0.42 0.35 -0.55 8.41 8.73 3iam71 HIS 96 HA 0.04 0.17 0.87 -0.75 4.63 4.96 3iam71 HIS 96 HB2 0.04 -0.02 0.08 -0.04 3.26 3.32 3iam71 HIS 96 HB3 0.04 -0.04 0.20 -0.04 3.20 3.36 3iam71 HIS 96 HD2 0.06 -0.09 0.07 -0.04 6.97 6.97 3iam71 HIS 96 HE1 0.07 0.02 -0.11 -0.04 7.75 7.68 3iam71 TYR 97 H 0.22 0.22 0.13 -0.55 8.29 8.31 3iam71 TYR 97 HA 0.06 0.20 0.97 -0.75 4.56 5.04 3iam71 TYR 97 HB2 0.01 0.04 -0.15 -0.04 3.06 2.91 3iam71 TYR 97 HB3 0.01 -0.02 0.05 -0.04 2.98 2.98 3iam71 TYR 97 HD2 0.02 -0.05 -0.22 -0.04 7.15 6.86 3iam71 TYR 97 HE2 0.02 -0.08 -0.14 -0.04 6.85 6.62 3iam71 GLU 98 H -0.33 0.45 0.24 -0.55 8.60 8.42 3iam71 GLU 98 HA -0.14 0.22 0.77 -0.75 4.29 4.38 3iam71 GLU 98 HB2 -0.15 -0.07 0.10 -0.04 2.09 1.93 3iam71 GLU 98 HB3 -0.12 0.11 -0.01 -0.04 1.99 1.93 3iam71 GLU 98 HG2 -0.03 -0.08 -0.11 -0.04 2.34 2.08 3iam71 GLU 98 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.27 3iam71 PRO 99 HA -0.07 0.03 0.57 -0.51 4.44 4.46 3iam71 PRO 99 HB2 -0.01 0.06 0.03 -0.04 2.28 2.33 3iam71 PRO 99 HB3 0.02 0.00 0.12 -0.04 2.02 2.13 3iam71 PRO 99 HG2 -0.04 0.05 0.18 -0.04 2.03 2.18 3iam71 PRO 99 HG3 -0.01 0.06 0.13 -0.04 2.03 2.16 3iam71 PRO 99 HD2 -0.07 0.10 0.29 -0.04 3.68 3.96 3iam71 PRO 99 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 3iam71 GLY 100 H -0.03 0.16 0.15 -0.55 8.43 8.16 3iam71 GLY 100 HA2 0.00 0.01 0.31 -0.51 4.01 3.83 3iam71 GLY 100 HA3 -0.02 0.12 0.41 -0.51 4.01 4.01 3iam71 LYS 101 H -0.15 0.11 -0.76 -0.55 8.42 7.07 3iam71 LYS 101 HA -0.03 0.21 0.83 -0.75 4.32 4.58 3iam71 LYS 101 HB2 -0.12 -0.11 -0.04 -0.04 1.87 1.55 3iam71 LYS 101 HB3 -0.05 -0.00 -0.12 -0.04 1.79 1.58 3iam71 LYS 101 HG2 -0.05 0.08 -0.28 -0.04 1.46 1.17 3iam71 LYS 101 HG3 -0.04 -0.01 -0.10 -0.04 1.46 1.27 3iam71 LYS 101 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3iam71 LYS 101 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 3iam71 LYS 101 HE2 -0.02 0.11 0.12 -0.04 2.99 3.17 3iam71 LYS 101 HE3 -0.01 0.00 -0.15 -0.04 2.99 2.79 3iam71 GLY 102 H -0.27 0.24 0.15 -0.55 8.43 8.01 3iam71 GLY 102 HA2 0.02 0.04 0.20 -0.51 4.01 3.77 3iam71 GLY 102 HA3 0.04 0.18 0.75 -0.51 4.01 4.47 3iam71 LEU 103 H 0.17 0.17 0.11 -0.55 8.37 8.27 3iam71 LEU 103 HA 0.20 0.25 0.82 -0.75 4.35 4.86 3iam71 LEU 103 HB2 0.18 -0.02 0.15 -0.04 1.64 1.91 3iam71 LEU 103 HB3 0.19 0.03 0.24 -0.04 1.64 2.06 3iam71 LEU 103 HG 0.13 -0.04 -0.14 -0.04 1.64 1.55 3iam71 LEU 103 HD13 0.12 0.10 -0.01 -0.04 0.93 1.10 3iam71 LEU 103 HD23 0.08 0.02 -0.01 -0.04 0.89 0.94 3iam71 VAL 104 H 0.09 0.30 0.17 -0.55 8.24 8.25 3iam71 VAL 104 HA 0.09 0.18 1.02 -0.75 4.13 4.67 3iam71 VAL 104 HB 0.06 -0.03 -0.51 -0.04 2.12 1.60 3iam71 VAL 104 HG13 0.01 0.03 -0.46 -0.04 0.97 0.51 3iam71 VAL 104 HG23 0.06 -0.02 -0.26 -0.04 0.95 0.69 3iam71 THR 105 H 0.08 0.72 0.14 -0.55 8.28 8.68 3iam71 THR 105 HA 0.10 0.26 0.93 -0.75 4.39 4.93 3iam71 THR 105 HB 0.09 0.03 0.11 -0.04 4.32 4.50 3iam71 THR 105 HG23 0.10 0.00 -0.12 -0.04 1.22 1.16 3iam71 GLY 106 H 0.18 0.28 -0.06 -0.55 8.43 8.28 3iam71 GLY 106 HA2 0.10 0.05 0.39 -0.51 4.01 4.04 3iam71 GLY 106 HA3 0.08 0.12 0.59 -0.51 4.01 4.29 3iam71 LYS 107 H 0.06 0.27 -0.30 -0.55 8.42 7.90 3iam71 LYS 107 HA 0.03 0.12 0.57 -0.75 4.32 4.28 3iam71 LYS 107 HB2 0.03 0.01 -0.07 -0.04 1.87 1.80 3iam71 LYS 107 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 3iam71 LYS 107 HG2 0.02 0.31 -0.46 -0.04 1.46 1.29 3iam71 LYS 107 HG3 0.03 -0.05 -0.34 -0.04 1.46 1.06 3iam71 LYS 107 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 3iam71 LYS 107 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 3iam71 LYS 107 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 3iam71 LYS 107 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 3iam71 ILE 108 H 0.05 0.12 0.10 -0.55 8.25 7.98 3iam71 ILE 108 HA 0.04 0.23 0.67 -0.75 4.18 4.36 3iam71 ILE 108 HB 0.06 -0.03 0.15 -0.04 1.89 2.02 3iam71 ILE 108 HG12 0.04 0.03 0.02 -0.04 1.49 1.54 3iam71 ILE 108 HG13 0.03 0.05 -0.02 -0.04 1.21 1.23 3iam71 ILE 108 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 3iam71 ILE 108 HD13 0.04 -0.03 0.03 -0.04 0.88 0.87 3iam71 PRO 109 HA 0.07 0.09 0.36 -0.51 4.44 4.45 3iam71 PRO 109 HB2 0.05 -0.08 0.09 -0.04 2.28 2.31 3iam71 PRO 109 HB3 0.06 0.06 -0.01 -0.04 2.02 2.09 3iam71 PRO 109 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 3iam71 PRO 109 HG3 0.03 0.09 0.01 -0.04 2.03 2.13 3iam71 PRO 109 HD2 0.04 0.07 0.22 -0.04 3.68 3.96 3iam71 PRO 109 HD3 0.03 0.30 0.29 -0.04 3.65 4.23 3iam71 LEU 110 H 0.12 0.76 0.37 -0.55 8.37 9.08 3iam71 LEU 110 HA 0.14 0.05 0.73 -0.75 4.35 4.52 3iam71 LEU 110 HB2 0.15 -0.04 0.01 -0.04 1.64 1.72 3iam71 LEU 110 HB3 0.19 0.10 0.14 -0.04 1.64 2.03 3iam71 LEU 110 HG 0.37 -0.01 -0.07 -0.04 1.64 1.89 3iam71 LEU 110 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 3iam71 LEU 110 HD23 0.21 -0.01 -0.09 -0.04 0.89 0.96 3iam71 THR 111 H 0.09 0.22 0.06 -0.55 8.28 8.10 3iam71 THR 111 HA 0.12 0.21 0.40 -0.75 4.39 4.37 3iam71 THR 111 HB -0.03 0.01 0.17 -0.04 4.32 4.44 3iam71 THR 111 HG23 0.04 0.11 -0.03 -0.04 1.22 1.31 3iam71 LYS 112 H -0.36 0.20 0.17 -0.55 8.42 7.88 3iam71 LYS 112 HA -1.66 0.15 0.54 -0.75 4.32 2.60 3iam71 LYS 112 HB2 -1.00 0.05 0.14 -0.04 1.87 1.02 3iam71 LYS 112 HB3 -0.46 0.00 0.07 -0.04 1.79 1.36 3iam71 LYS 112 HG2 -0.48 -0.00 -0.02 -0.04 1.46 0.92 3iam71 LYS 112 HG3 -1.53 0.01 0.09 -0.04 1.46 -0.01 3iam71 LYS 112 HD2 -0.26 0.01 0.02 -0.04 1.69 1.42 3iam71 LYS 112 HD3 -0.30 0.01 -0.02 -0.04 1.68 1.34 3iam71 LYS 112 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 3iam71 LYS 112 HE3 0.06 -0.02 0.02 -0.04 2.99 3.01 3iam71 GLU 113 H -0.18 0.04 -0.09 -0.55 8.60 7.82 3iam71 GLU 113 HA -0.11 0.15 0.46 -0.75 4.29 4.05 3iam71 GLU 113 HB2 -0.05 -0.08 0.11 -0.04 2.09 2.03 3iam71 GLU 113 HB3 -0.04 0.09 -0.01 -0.04 1.99 1.98 3iam71 GLU 113 HG2 -0.12 -0.09 0.07 -0.04 2.34 2.15 3iam71 GLU 113 HG3 -0.06 0.07 0.03 -0.04 2.34 2.34 3iam71 ARG 114 H -0.00 0.02 -0.14 -0.55 8.46 7.79 3iam71 ARG 114 HA 0.04 0.09 0.30 -0.75 4.34 4.01 3iam71 ARG 114 HB2 0.05 0.02 0.13 -0.04 1.90 2.06 3iam71 ARG 114 HB3 0.09 -0.03 0.10 -0.04 1.80 1.91 3iam71 ARG 114 HG2 0.08 0.01 -0.14 -0.04 1.67 1.57 3iam71 ARG 114 HG3 0.05 0.01 0.05 -0.04 1.67 1.74 3iam71 ARG 114 HD2 0.06 0.06 0.00 -0.04 3.22 3.31 3iam71 ARG 114 HD3 0.10 -0.05 0.02 -0.04 3.22 3.26 3iam71 PHE 115 H 0.16 0.31 -0.50 -0.55 8.34 7.76 3iam71 PHE 115 HA 0.06 0.05 0.41 -0.75 4.62 4.38 3iam71 PHE 115 HB2 0.15 0.11 0.02 -0.04 3.15 3.39 3iam71 PHE 115 HB3 -0.05 0.04 0.11 -0.04 3.06 3.12 3iam71 PHE 115 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 3iam71 PHE 115 HE2 -0.04 0.02 -0.15 -0.04 7.38 7.16 3iam71 PHE 115 HZ -0.02 0.02 -0.13 -0.04 7.32 7.15 3iam71 PHE 116 H 0.44 0.48 -0.06 -0.55 8.34 8.65 3iam71 PHE 116 HA -0.07 -0.01 0.38 -0.75 4.62 4.17 3iam71 PHE 116 HB2 0.00 0.16 0.20 -0.04 3.15 3.48 3iam71 PHE 116 HB3 0.07 -0.01 -0.03 -0.04 3.06 3.05 3iam71 PHE 116 HD2 0.11 0.15 0.09 -0.04 7.28 7.59 3iam71 PHE 116 HE2 0.05 -0.01 0.02 -0.04 7.38 7.39 3iam71 PHE 116 HZ 0.16 -0.02 0.00 -0.04 7.32 7.42 3iam71 ALA 117 H 0.09 0.34 -0.47 -0.55 8.40 7.81 3iam71 ALA 117 HA 0.05 0.02 0.43 -0.75 4.34 4.09 3iam71 ALA 117 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 3iam71 LEU 118 H -0.08 0.42 -0.03 -0.55 8.37 8.14 3iam71 LEU 118 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3iam71 LEU 118 HB2 -0.06 0.05 0.18 -0.04 1.64 1.76 3iam71 LEU 118 HB3 -0.30 0.13 0.17 -0.04 1.64 1.60 3iam71 LEU 118 HG -0.11 -0.00 -0.14 -0.04 1.64 1.35 3iam71 LEU 118 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 3iam71 LEU 118 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 3iam71 ALA 119 H -0.41 0.48 -0.16 -0.55 8.40 7.75 3iam71 ALA 119 HA -0.20 0.07 0.39 -0.75 4.34 3.84 3iam71 ALA 119 HB3 -0.86 0.01 -0.01 -0.04 1.41 0.51 3iam71 ASP 120 H -0.04 0.64 -0.09 -0.55 8.40 8.37 3iam71 ASP 120 HA 0.14 0.05 0.56 -0.75 4.63 4.62 3iam71 ASP 120 HB2 0.12 0.23 0.21 -0.04 2.71 3.24 3iam71 ASP 120 HB3 0.05 -0.01 -0.00 -0.04 2.70 2.70 3iam71 ARG 121 H -0.03 0.70 -0.03 -0.55 8.46 8.56 3iam71 ARG 121 HA -0.03 -0.02 0.36 -0.75 4.34 3.90 3iam71 ARG 121 HB2 -0.04 0.10 0.20 -0.04 1.90 2.12 3iam71 ARG 121 HB3 -0.03 -0.05 0.03 -0.04 1.80 1.71 3iam71 ARG 121 HG2 -0.01 0.01 0.11 -0.04 1.67 1.73 3iam71 ARG 121 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 3iam71 ARG 121 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3iam71 ARG 121 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.14 3iam71 ALA 122 H -0.06 0.47 -0.36 -0.55 8.40 7.89 3iam71 ALA 122 HA -0.04 -0.03 0.42 -0.75 4.34 3.93 3iam71 ALA 122 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 3iam71 ARG 123 H -0.18 0.51 -0.19 -0.55 8.46 8.04 3iam71 ARG 123 HA -1.04 -0.05 0.45 -0.75 4.34 2.94 3iam71 ARG 123 HB2 -0.32 0.11 0.14 -0.04 1.90 1.78 3iam71 ARG 123 HB3 -0.14 0.02 0.14 -0.04 1.80 1.78 3iam71 ARG 123 HG2 -0.31 -0.00 -0.10 -0.04 1.67 1.22 3iam71 ARG 123 HG3 -0.75 -0.07 -0.02 -0.04 1.67 0.80 3iam71 ARG 123 HD2 -0.00 0.02 -0.08 -0.04 3.22 3.12 3iam71 ARG 123 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.18 3iam71 GLU 124 H -0.11 0.56 -0.05 -0.55 8.60 8.45 3iam71 GLU 124 HA -0.08 0.02 0.31 -0.75 4.29 3.78 3iam71 GLU 124 HB2 -0.05 0.03 0.11 -0.04 2.09 2.14 3iam71 GLU 124 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.90 3iam71 GLU 124 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.26 3iam71 GLU 124 HG3 -0.03 0.07 -0.03 -0.04 2.34 2.31 3iam71 ALA 125 H -0.07 0.33 -0.19 -0.55 8.40 7.93 3iam71 ALA 125 HA -0.05 0.04 0.43 -0.75 4.34 4.01 3iam71 ALA 125 HB3 -0.04 -0.03 0.09 -0.04 1.41 1.39 3iam71 LEU 126 H -0.04 0.48 0.08 -0.55 8.37 8.34 3iam71 LEU 126 HA 0.04 0.03 0.19 -0.75 4.35 3.85 3iam71 LEU 126 HB2 0.07 0.26 0.23 -0.04 1.64 2.16 3iam71 LEU 126 HB3 0.18 -0.09 0.01 -0.04 1.64 1.71 3iam71 LEU 126 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 3iam71 LEU 126 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.87 3iam71 LEU 126 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.93 3iam71 ALA 127 H -0.07 0.38 -0.22 -0.55 8.40 7.95 3iam71 ALA 127 HA 0.21 -0.17 0.31 -0.75 4.34 3.93 3iam71 ALA 127 HB3 -0.12 0.00 0.09 -0.04 1.41 1.34 3iam71 PHE 128 H 0.45 -0.03 0.22 -0.55 8.34 8.43 3iam71 PHE 128 HA 0.00 0.20 0.38 -0.75 4.62 4.45 3iam71 PHE 128 HB2 0.03 -0.21 0.18 -0.04 3.15 3.11 3iam71 PHE 128 HB3 0.01 0.01 0.03 -0.04 3.06 3.07 3iam71 PHE 128 HD2 0.02 0.03 0.12 -0.04 7.28 7.41 3iam71 PHE 128 HE2 0.01 0.00 0.04 -0.04 7.38 7.40 3iam71 PHE 128 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 3iam71 ALA 129 H 0.17 -0.15 -0.02 -0.55 8.40 7.85 3iam71 ALA 129 HA 0.06 0.32 0.51 -0.75 4.34 4.47 3iam71 ALA 129 HB3 0.07 0.01 -0.02 -0.04 1.41 1.42