============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 7 0.840 47.982 109.895 46.616 -99.200 -91.000 PHE 11 1.000 45.022 116.694 47.373 -99.200 -91.000 PHE 17 1.000 45.517 117.238 53.108 -99.200 -91.000 PHE 28 1.000 36.926 129.273 49.148 -99.200 -91.000 PHE 32 1.000 32.810 132.663 49.416 -99.200 -91.000 PHE 40 1.000 24.425 142.433 49.485 -99.200 -91.000 HIS 42 0.900 24.103 142.416 38.709 -99.200 -91.000 TRP 49 1.040 28.250 156.415 51.033 -99.200 -91.000 TRP6 49 1.020 26.927 158.361 51.144 -99.200 -91.000 HIS 51 0.900 25.488 150.689 43.788 -99.200 -91.000 HIS 54 0.900 27.028 159.600 41.645 -99.200 -91.000 TYR 56 0.840 24.318 162.991 48.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1iJ1 ALA 4 HA -0.01 -0.03 0.24 -0.75 4.34 3.80 3h1iJ1 ALA 4 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 3h1iJ1 LEU 5 H -0.01 0.17 0.10 -0.55 8.37 8.08 3h1iJ1 LEU 5 HA -0.03 0.14 0.37 -0.75 4.35 4.08 3h1iJ1 LEU 5 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.69 3h1iJ1 LEU 5 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 3h1iJ1 LEU 5 HG -0.01 0.02 0.05 -0.04 1.64 1.66 3h1iJ1 LEU 5 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 3h1iJ1 LEU 5 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 3h1iJ1 LEU 6 H -0.01 0.12 -0.06 -0.55 8.37 7.88 3h1iJ1 LEU 6 HA -0.03 0.09 0.39 -0.75 4.35 4.04 3h1iJ1 LEU 6 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 3h1iJ1 LEU 6 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 3h1iJ1 LEU 6 HG 0.00 -0.05 0.07 -0.04 1.64 1.62 3h1iJ1 LEU 6 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 3h1iJ1 LEU 6 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3h1iJ1 ARG 7 H -0.01 0.09 -0.30 -0.55 8.46 7.68 3h1iJ1 ARG 7 HA 0.02 0.05 0.42 -0.75 4.34 4.07 3h1iJ1 ARG 7 HB2 -0.01 0.12 0.13 -0.04 1.90 2.11 3h1iJ1 ARG 7 HB3 0.01 0.04 -0.01 -0.04 1.80 1.80 3h1iJ1 ARG 7 HG2 -0.03 0.00 0.01 -0.04 1.67 1.62 3h1iJ1 ARG 7 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 3h1iJ1 ARG 7 HD2 -0.02 0.00 0.00 -0.04 3.22 3.17 3h1iJ1 ARG 7 HD3 -0.01 0.04 0.02 -0.04 3.22 3.24 3h1iJ1 GLN 8 H -0.02 0.74 0.04 -0.55 8.47 8.69 3h1iJ1 GLN 8 HA -0.02 -0.01 0.30 -0.75 4.36 3.87 3h1iJ1 GLN 8 HB2 -0.03 -0.02 0.13 -0.04 2.15 2.18 3h1iJ1 GLN 8 HB3 -0.04 -0.04 -0.02 -0.04 2.02 1.88 3h1iJ1 GLN 8 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 3h1iJ1 GLN 8 HG3 -0.01 0.12 0.08 -0.04 2.39 2.54 3h1iJ1 GLN 8 HE21 -0.01 -0.08 -0.08 -0.04 6.97 6.76 3h1iJ1 GLN 8 HE22 -0.01 0.25 -0.06 -0.04 7.69 7.84 3h1iJ1 ALA 9 H -0.09 0.69 -0.50 -0.55 8.40 7.95 3h1iJ1 ALA 9 HA -0.23 0.02 0.53 -0.75 4.34 3.91 3h1iJ1 ALA 9 HB3 -0.36 -0.02 0.10 -0.04 1.41 1.09 3h1iJ1 TYR 10 H -0.08 0.80 0.22 -0.55 8.29 8.68 3h1iJ1 TYR 10 HA -0.23 -0.12 0.44 -0.75 4.56 3.89 3h1iJ1 TYR 10 HB2 -0.02 -0.03 0.15 -0.04 3.06 3.12 3h1iJ1 TYR 10 HB3 -0.05 0.10 0.24 -0.04 2.98 3.22 3h1iJ1 TYR 10 HD2 0.08 0.01 -0.15 -0.04 7.15 7.05 3h1iJ1 TYR 10 HE2 0.06 0.02 -0.08 -0.04 6.85 6.81 3h1iJ1 SER 11 H 0.11 0.82 -0.11 -0.55 8.46 8.73 3h1iJ1 SER 11 HA 0.02 -0.01 0.36 -0.75 4.49 4.10 3h1iJ1 SER 11 HB2 0.12 -0.04 0.00 -0.04 3.95 3.98 3h1iJ1 SER 11 HB3 0.02 0.08 -0.05 -0.04 3.93 3.93 3h1iJ1 ALA 12 H -0.09 0.35 -0.29 -0.55 8.40 7.82 3h1iJ1 ALA 12 HA -0.04 0.13 0.87 -0.75 4.34 4.54 3h1iJ1 ALA 12 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 3h1iJ1 LEU 13 H -0.18 0.74 0.11 -0.55 8.37 8.50 3h1iJ1 LEU 13 HA 0.01 0.19 1.02 -0.75 4.35 4.82 3h1iJ1 LEU 13 HB2 -0.24 -0.04 0.10 -0.04 1.64 1.42 3h1iJ1 LEU 13 HB3 0.08 -0.02 -0.07 -0.04 1.64 1.60 3h1iJ1 LEU 13 HG -0.12 -0.00 -0.10 -0.04 1.64 1.38 3h1iJ1 LEU 13 HD13 -0.08 -0.02 -0.03 -0.04 0.93 0.76 3h1iJ1 LEU 13 HD23 -0.02 0.05 -0.16 -0.04 0.89 0.72 3h1iJ1 PHE 14 H -0.16 0.23 0.11 -0.55 8.34 7.97 3h1iJ1 PHE 14 HA 0.22 0.06 0.37 -0.75 4.62 4.52 3h1iJ1 PHE 14 HB2 -0.03 0.01 0.08 -0.04 3.15 3.16 3h1iJ1 PHE 14 HB3 0.21 0.01 0.07 -0.04 3.06 3.31 3h1iJ1 PHE 14 HD2 -0.02 -0.05 -0.15 -0.04 7.28 7.02 3h1iJ1 PHE 14 HE2 -0.08 0.01 -0.05 -0.04 7.38 7.21 3h1iJ1 PHE 14 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 3h1iJ1 ARG 15 H -0.20 0.32 -0.29 -0.55 8.46 7.74 3h1iJ1 ARG 15 HA -0.30 0.04 0.43 -0.75 4.34 3.75 3h1iJ1 ARG 15 HB2 -0.68 0.19 0.07 -0.04 1.90 1.44 3h1iJ1 ARG 15 HB3 -0.18 -0.02 0.07 -0.04 1.80 1.63 3h1iJ1 ARG 15 HG2 -0.06 -0.05 -0.12 -0.04 1.67 1.40 3h1iJ1 ARG 15 HG3 -0.11 -0.04 -0.02 -0.04 1.67 1.46 3h1iJ1 ARG 15 HD2 0.16 -0.04 -0.04 -0.04 3.22 3.25 3h1iJ1 ARG 15 HD3 -0.02 0.10 0.03 -0.04 3.22 3.29 3h1iJ1 ARG 16 H -0.04 0.20 -0.11 -0.55 8.46 7.96 3h1iJ1 ARG 16 HA -0.00 0.07 0.48 -0.75 4.34 4.13 3h1iJ1 ARG 16 HB2 -0.01 0.15 0.15 -0.04 1.90 2.16 3h1iJ1 ARG 16 HB3 0.02 -0.25 0.21 -0.04 1.80 1.74 3h1iJ1 ARG 16 HG2 0.01 -0.09 0.05 -0.04 1.67 1.59 3h1iJ1 ARG 16 HG3 0.00 0.05 0.07 -0.04 1.67 1.75 3h1iJ1 ARG 16 HD2 -0.00 0.08 0.06 -0.04 3.22 3.32 3h1iJ1 ARG 16 HD3 0.00 -0.01 0.04 -0.04 3.22 3.22 3h1iJ1 THR 17 H -0.00 0.25 0.29 -0.55 8.28 8.26 3h1iJ1 THR 17 HA 0.01 0.12 0.29 -0.75 4.39 4.06 3h1iJ1 THR 17 HB -0.02 -0.04 0.09 -0.04 4.32 4.31 3h1iJ1 THR 17 HG23 -0.09 -0.00 0.05 -0.04 1.22 1.14 3h1iJ1 SER 18 H 0.03 -0.01 -0.66 -0.55 8.46 7.27 3h1iJ1 SER 18 HA 0.03 0.13 0.67 -0.75 4.49 4.57 3h1iJ1 SER 18 HB2 0.02 0.03 0.01 -0.04 3.95 3.97 3h1iJ1 SER 18 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 3h1iJ1 THR 19 H 0.06 0.34 0.06 -0.55 8.28 8.19 3h1iJ1 THR 19 HA 0.04 0.03 0.58 -0.75 4.39 4.28 3h1iJ1 THR 19 HB 0.02 -0.03 0.16 -0.04 4.32 4.44 3h1iJ1 THR 19 HG23 0.02 -0.02 0.11 -0.04 1.22 1.29 3h1iJ1 PHE 20 H 0.20 0.47 -0.15 -0.55 8.34 8.31 3h1iJ1 PHE 20 HA 0.06 0.03 0.20 -0.75 4.62 4.15 3h1iJ1 PHE 20 HB2 -0.00 0.14 -0.06 -0.04 3.15 3.18 3h1iJ1 PHE 20 HB3 -0.02 0.05 0.03 -0.04 3.06 3.08 3h1iJ1 PHE 20 HD2 -0.05 0.06 -0.12 -0.04 7.28 7.12 3h1iJ1 PHE 20 HE2 -0.24 -0.02 -0.02 -0.04 7.38 7.06 3h1iJ1 PHE 20 HZ -0.24 -0.01 -0.02 -0.04 7.32 7.01 3h1iJ1 ALA 21 H 0.20 0.29 -0.40 -0.55 8.40 7.94 3h1iJ1 ALA 21 HA 0.14 -0.01 0.35 -0.75 4.34 4.06 3h1iJ1 ALA 21 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 3h1iJ1 LEU 22 H 0.04 0.32 -0.03 -0.55 8.37 8.15 3h1iJ1 LEU 22 HA 0.01 -0.06 0.37 -0.75 4.35 3.91 3h1iJ1 LEU 22 HB2 0.01 0.13 0.09 -0.04 1.64 1.83 3h1iJ1 LEU 22 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 3h1iJ1 LEU 22 HG 0.03 0.13 0.20 -0.04 1.64 1.95 3h1iJ1 LEU 22 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3h1iJ1 LEU 22 HD23 0.02 -0.05 0.09 -0.04 0.89 0.91 3h1iJ1 THR 23 H -0.02 0.58 -0.58 -0.55 8.28 7.72 3h1iJ1 THR 23 HA -0.02 -0.03 0.38 -0.75 4.39 3.97 3h1iJ1 THR 23 HB -0.22 0.20 0.14 -0.04 4.32 4.41 3h1iJ1 THR 23 HG23 0.03 -0.05 -0.09 -0.04 1.22 1.07 3h1iJ1 VAL 24 H -0.12 0.53 0.15 -0.55 8.24 8.25 3h1iJ1 VAL 24 HA -0.11 -0.01 0.44 -0.75 4.13 3.69 3h1iJ1 VAL 24 HB -0.01 0.03 0.17 -0.04 2.12 2.27 3h1iJ1 VAL 24 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 3h1iJ1 VAL 24 HG23 -0.14 0.08 0.04 -0.04 0.95 0.89 3h1iJ1 VAL 25 H -0.01 0.62 -0.07 -0.55 8.24 8.24 3h1iJ1 VAL 25 HA -0.00 -0.00 0.37 -0.75 4.13 3.75 3h1iJ1 VAL 25 HB 0.01 0.02 0.16 -0.04 2.12 2.26 3h1iJ1 VAL 25 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 3h1iJ1 VAL 25 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 3h1iJ1 LEU 26 H 0.00 0.54 0.09 -0.55 8.37 8.45 3h1iJ1 LEU 26 HA 0.01 -0.05 0.39 -0.75 4.35 3.95 3h1iJ1 LEU 26 HB2 0.00 0.19 0.23 -0.04 1.64 2.03 3h1iJ1 LEU 26 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 3h1iJ1 LEU 26 HG 0.01 -0.01 0.02 -0.04 1.64 1.62 3h1iJ1 LEU 26 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 3h1iJ1 LEU 26 HD23 0.01 -0.02 0.06 -0.04 0.89 0.90 3h1iJ1 GLY 27 H -0.01 0.52 -0.59 -0.55 8.43 7.80 3h1iJ1 GLY 27 HA2 0.03 -0.06 0.46 -0.51 4.01 3.93 3h1iJ1 GLY 27 HA3 -0.00 0.10 0.35 -0.51 4.01 3.95 3h1iJ1 ALA 28 H -0.01 1.06 0.26 -0.55 8.40 9.17 3h1iJ1 ALA 28 HA 0.04 -0.05 0.42 -0.75 4.34 3.99 3h1iJ1 ALA 28 HB3 0.00 0.00 0.15 -0.04 1.41 1.52 3h1iJ1 VAL 29 H 0.04 0.65 -0.18 -0.55 8.24 8.19 3h1iJ1 VAL 29 HA 0.05 -0.05 0.32 -0.75 4.13 3.70 3h1iJ1 VAL 29 HB 0.03 0.31 0.13 -0.04 2.12 2.56 3h1iJ1 VAL 29 HG13 0.03 -0.03 -0.11 -0.04 0.97 0.81 3h1iJ1 VAL 29 HG23 0.02 0.10 -0.02 -0.04 0.95 1.01 3h1iJ1 LEU 30 H 0.06 0.48 -0.11 -0.55 8.37 8.26 3h1iJ1 LEU 30 HA 0.04 -0.02 0.54 -0.75 4.35 4.15 3h1iJ1 LEU 30 HB2 0.07 0.06 0.19 -0.04 1.64 1.93 3h1iJ1 LEU 30 HB3 0.04 -0.09 0.09 -0.04 1.64 1.64 3h1iJ1 LEU 30 HG 0.04 0.45 0.26 -0.04 1.64 2.34 3h1iJ1 LEU 30 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 3h1iJ1 LEU 30 HD23 0.02 -0.04 0.02 -0.04 0.89 0.86 3h1iJ1 PHE 31 H 0.19 0.80 0.07 -0.55 8.34 8.85 3h1iJ1 PHE 31 HA 0.03 -0.08 0.32 -0.75 4.62 4.14 3h1iJ1 PHE 31 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.15 3h1iJ1 PHE 31 HB3 -0.03 0.12 0.20 -0.04 3.06 3.32 3h1iJ1 PHE 31 HD2 -0.06 0.02 -0.13 -0.04 7.28 7.08 3h1iJ1 PHE 31 HE2 -0.33 -0.01 -0.02 -0.04 7.38 6.98 3h1iJ1 PHE 31 HZ -0.60 -0.00 -0.01 -0.04 7.32 6.67 3h1iJ1 GLU 32 H 0.17 0.86 -0.17 -0.55 8.60 8.91 3h1iJ1 GLU 32 HA 0.14 -0.05 0.42 -0.75 4.29 4.04 3h1iJ1 GLU 32 HB2 0.12 0.02 0.06 -0.04 2.09 2.25 3h1iJ1 GLU 32 HB3 0.07 0.08 0.18 -0.04 1.99 2.27 3h1iJ1 GLU 32 HG2 0.07 -0.04 -0.14 -0.04 2.34 2.19 3h1iJ1 GLU 32 HG3 0.11 -0.04 0.03 -0.04 2.34 2.39 3h1iJ1 ARG 33 H 0.03 0.43 0.03 -0.55 8.46 8.40 3h1iJ1 ARG 33 HA 0.01 -0.05 0.36 -0.75 4.34 3.91 3h1iJ1 ARG 33 HB2 0.01 0.13 0.26 -0.04 1.90 2.26 3h1iJ1 ARG 33 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 3h1iJ1 ARG 33 HG2 0.02 -0.07 0.09 -0.04 1.67 1.67 3h1iJ1 ARG 33 HG3 0.03 0.17 0.16 -0.04 1.67 1.98 3h1iJ1 ARG 33 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 3h1iJ1 ARG 33 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3h1iJ1 ALA 34 H -0.03 0.51 -0.02 -0.55 8.40 8.30 3h1iJ1 ALA 34 HA -0.04 -0.03 0.36 -0.75 4.34 3.88 3h1iJ1 ALA 34 HB3 -0.07 0.00 0.06 -0.04 1.41 1.37 3h1iJ1 PHE 35 H -0.16 0.64 -0.15 -0.55 8.34 8.11 3h1iJ1 PHE 35 HA -0.24 -0.05 0.44 -0.75 4.62 4.02 3h1iJ1 PHE 35 HB2 -1.01 0.10 0.20 -0.04 3.15 2.40 3h1iJ1 PHE 35 HB3 -0.29 0.03 0.29 -0.04 3.06 3.05 3h1iJ1 PHE 35 HD2 -0.11 -0.00 0.01 -0.04 7.28 7.13 3h1iJ1 PHE 35 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 3h1iJ1 PHE 35 HZ 0.05 -0.00 -0.02 -0.04 7.32 7.31 3h1iJ1 ASP 36 H 0.08 0.62 0.15 -0.55 8.40 8.70 3h1iJ1 ASP 36 HA -0.14 -0.06 0.39 -0.75 4.63 4.06 3h1iJ1 ASP 36 HB2 0.01 0.14 0.13 -0.04 2.71 2.95 3h1iJ1 ASP 36 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.62 3h1iJ1 GLN 37 H -0.05 0.66 -0.21 -0.55 8.47 8.32 3h1iJ1 GLN 37 HA -0.03 -0.04 0.36 -0.75 4.36 3.90 3h1iJ1 GLN 37 HB2 -0.04 0.14 0.16 -0.04 2.15 2.38 3h1iJ1 GLN 37 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.88 3h1iJ1 GLN 37 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.31 3h1iJ1 GLN 37 HG3 -0.01 0.19 0.04 -0.04 2.39 2.57 3h1iJ1 GLN 37 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 3h1iJ1 GLN 37 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3h1iJ1 GLY 38 H -0.10 0.65 0.10 -0.55 8.43 8.54 3h1iJ1 GLY 38 HA2 -0.05 -0.01 0.52 -0.51 4.01 3.95 3h1iJ1 GLY 38 HA3 -0.09 0.06 0.39 -0.51 4.01 3.85 3h1iJ1 ALA 39 H -0.32 0.84 -0.01 -0.55 8.40 8.37 3h1iJ1 ALA 39 HA -0.22 -0.03 0.36 -0.75 4.34 3.70 3h1iJ1 ALA 39 HB3 -0.52 0.01 0.06 -0.04 1.41 0.92 3h1iJ1 ASP 40 H -0.10 0.79 0.04 -0.55 8.40 8.58 3h1iJ1 ASP 40 HA 0.05 -0.04 0.41 -0.75 4.63 4.30 3h1iJ1 ASP 40 HB2 -0.01 0.15 0.16 -0.04 2.71 2.97 3h1iJ1 ASP 40 HB3 0.04 -0.08 0.03 -0.04 2.70 2.64 3h1iJ1 ALA 41 H -0.01 0.54 -0.30 -0.55 8.40 8.08 3h1iJ1 ALA 41 HA 0.05 -0.08 0.37 -0.75 4.34 3.93 3h1iJ1 ALA 41 HB3 0.00 0.03 0.19 -0.04 1.41 1.59 3h1iJ1 ILE 42 H -0.01 1.02 0.17 -0.55 8.25 8.88 3h1iJ1 ILE 42 HA -0.01 -0.06 0.35 -0.75 4.18 3.71 3h1iJ1 ILE 42 HB 0.01 0.07 0.14 -0.04 1.89 2.06 3h1iJ1 ILE 42 HG12 -0.04 -0.07 0.06 -0.04 1.49 1.40 3h1iJ1 ILE 42 HG13 -0.05 0.28 0.04 -0.04 1.21 1.43 3h1iJ1 ILE 42 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 3h1iJ1 ILE 42 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.75 3h1iJ1 PHE 43 H 0.17 0.64 -0.25 -0.55 8.34 8.34 3h1iJ1 PHE 43 HA 0.02 0.00 0.44 -0.75 4.62 4.32 3h1iJ1 PHE 43 HB2 -0.02 -0.00 0.10 -0.04 3.15 3.18 3h1iJ1 PHE 43 HB3 -0.01 0.06 0.22 -0.04 3.06 3.29 3h1iJ1 PHE 43 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.22 3h1iJ1 PHE 43 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 3h1iJ1 PHE 43 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 3h1iJ1 GLU 44 H 0.17 0.77 0.17 -0.55 8.60 9.16 3h1iJ1 GLU 44 HA -0.12 -0.06 0.30 -0.75 4.29 3.66 3h1iJ1 GLU 44 HB2 0.08 0.09 0.13 -0.04 2.09 2.35 3h1iJ1 GLU 44 HB3 0.10 -0.10 -0.05 -0.04 1.99 1.91 3h1iJ1 GLU 44 HG2 0.09 -0.09 0.07 -0.04 2.34 2.36 3h1iJ1 GLU 44 HG3 0.11 0.20 0.01 -0.04 2.34 2.61 3h1iJ1 HIS 45 H 0.12 0.67 -0.20 -0.55 8.41 8.46 3h1iJ1 HIS 45 HA -0.03 -0.06 0.44 -0.75 4.63 4.23 3h1iJ1 HIS 45 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.26 3h1iJ1 HIS 45 HB3 -0.01 0.15 0.11 -0.04 3.20 3.41 3h1iJ1 HIS 45 HD2 -0.02 -0.02 0.01 -0.04 6.97 6.89 3h1iJ1 HIS 45 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 3h1iJ1 LEU 46 H 0.08 0.55 -0.04 -0.55 8.37 8.41 3h1iJ1 LEU 46 HA 0.12 -0.05 0.42 -0.75 4.35 4.09 3h1iJ1 LEU 46 HB2 -0.04 0.14 0.20 -0.04 1.64 1.89 3h1iJ1 LEU 46 HB3 0.01 -0.12 0.18 -0.04 1.64 1.68 3h1iJ1 LEU 46 HG 0.06 0.25 0.24 -0.04 1.64 2.14 3h1iJ1 LEU 46 HD13 0.08 -0.06 -0.03 -0.04 0.93 0.87 3h1iJ1 LEU 46 HD23 0.05 -0.04 0.06 -0.04 0.89 0.91 3h1iJ1 ASN 47 H -0.11 0.32 -1.15 -0.55 8.53 7.04 3h1iJ1 ASN 47 HA -0.09 0.13 0.75 -0.75 4.76 4.80 3h1iJ1 ASN 47 HB2 -0.41 0.04 -0.02 -0.04 2.88 2.45 3h1iJ1 ASN 47 HB3 -0.15 -0.18 0.15 -0.04 2.79 2.57 3h1iJ1 ASN 47 HD21 -0.42 -0.05 -0.12 -0.04 7.03 6.40 3h1iJ1 ASN 47 HD22 -1.49 0.05 -0.22 -0.04 7.74 6.04 3h1iJ1 GLU 48 H -0.14 0.38 0.09 -0.55 8.60 8.39 3h1iJ1 GLU 48 HA -0.27 -0.02 0.48 -0.75 4.29 3.72 3h1iJ1 GLU 48 HB2 -0.24 0.05 0.19 -0.04 2.09 2.04 3h1iJ1 GLU 48 HB3 -0.30 -0.04 0.03 -0.04 1.99 1.64 3h1iJ1 GLU 48 HG2 -0.32 0.10 0.20 -0.04 2.34 2.28 3h1iJ1 GLU 48 HG3 -0.39 -0.02 0.10 -0.04 2.34 1.98 3h1iJ1 GLY 49 H -1.24 0.09 0.22 -0.55 8.43 6.95 3h1iJ1 GLY 49 HA2 -0.07 -0.03 0.35 -0.51 4.01 3.75 3h1iJ1 GLY 49 HA3 -0.08 0.11 0.33 -0.51 4.01 3.86 3h1iJ1 LYS 50 H 0.24 0.39 -0.36 -0.55 8.42 8.14 3h1iJ1 LYS 50 HA 0.06 0.19 0.87 -0.75 4.32 4.69 3h1iJ1 LYS 50 HB2 0.02 0.11 0.02 -0.04 1.87 1.97 3h1iJ1 LYS 50 HB3 0.02 -0.07 0.08 -0.04 1.79 1.79 3h1iJ1 LYS 50 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 3h1iJ1 LYS 50 HG3 0.01 0.17 -0.20 -0.04 1.46 1.39 3h1iJ1 LYS 50 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 3h1iJ1 LYS 50 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 3h1iJ1 LYS 50 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 3h1iJ1 LYS 50 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 3h1iJ1 LEU 51 H 0.11 0.06 0.08 -0.55 8.37 8.07 3h1iJ1 LEU 51 HA 0.01 0.26 0.82 -0.75 4.35 4.68 3h1iJ1 LEU 51 HB2 -0.62 -0.11 0.11 -0.04 1.64 0.98 3h1iJ1 LEU 51 HB3 -0.11 0.02 0.13 -0.04 1.64 1.63 3h1iJ1 LEU 51 HG -0.05 0.12 0.12 -0.04 1.64 1.79 3h1iJ1 LEU 51 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 3h1iJ1 LEU 51 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.72 3h1iJ1 TRP 52 H 0.18 0.26 0.18 -0.55 7.97 8.05 3h1iJ1 TRP 52 HA -0.08 0.06 0.34 -0.75 4.62 4.19 3h1iJ1 TRP 52 HB2 -0.07 0.07 0.14 -0.04 3.23 3.34 3h1iJ1 TRP 52 HB3 -0.07 0.02 0.07 -0.04 3.23 3.21 3h1iJ1 TRP 52 HD1 -0.04 0.01 -0.11 -0.04 7.22 7.04 3h1iJ1 TRP 52 HE1 -0.03 0.03 -0.01 -0.04 10.20 10.15 3h1iJ1 TRP 52 HE3 -0.11 0.01 0.00 -0.04 7.59 7.45 3h1iJ1 TRP 52 HZ2 -0.07 0.01 -0.02 -0.04 7.44 7.32 3h1iJ1 TRP 52 HZ3 -0.37 0.04 -0.05 -0.04 7.13 6.71 3h1iJ1 TRP 52 HH2 -0.37 0.03 -0.05 -0.04 7.19 6.76 3h1iJ1 LYS 53 H -0.17 -0.03 -0.78 -0.55 8.42 6.89 3h1iJ1 LYS 53 HA -0.13 0.12 0.48 -0.75 4.32 4.03 3h1iJ1 LYS 53 HB2 -0.09 -0.02 0.03 -0.04 1.87 1.74 3h1iJ1 LYS 53 HB3 -0.39 -0.00 -0.01 -0.04 1.79 1.34 3h1iJ1 LYS 53 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 3h1iJ1 LYS 53 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 3h1iJ1 LYS 53 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3h1iJ1 LYS 53 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 3h1iJ1 LYS 53 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3h1iJ1 LYS 53 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 3h1iJ1 HIS 54 H -0.32 0.65 -0.08 -0.55 8.41 8.11 3h1iJ1 HIS 54 HA -0.10 0.15 0.66 -0.75 4.63 4.58 3h1iJ1 HIS 54 HB2 -0.08 0.09 -0.00 -0.04 3.26 3.23 3h1iJ1 HIS 54 HB3 -0.07 0.04 0.05 -0.04 3.20 3.18 3h1iJ1 HIS 54 HD2 -0.04 0.12 -0.18 -0.04 6.97 6.82 3h1iJ1 HIS 54 HE1 -0.09 0.45 0.02 -0.04 7.75 8.09 3h1iJ1 ILE 55 H -0.16 0.30 -0.04 -0.55 8.25 7.80 3h1iJ1 ILE 55 HA -0.27 0.10 0.38 -0.75 4.18 3.64 3h1iJ1 ILE 55 HB -0.24 -0.07 -0.02 -0.04 1.89 1.51 3h1iJ1 ILE 55 HG12 -0.01 0.00 -0.20 -0.04 1.49 1.24 3h1iJ1 ILE 55 HG13 0.05 0.01 -0.09 -0.04 1.21 1.14 3h1iJ1 ILE 55 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 3h1iJ1 ILE 55 HD13 0.00 0.02 -0.03 -0.04 0.88 0.83 3h1iJ1 LYS 56 H -0.80 0.26 -0.32 -0.55 8.42 7.00 3h1iJ1 LYS 56 HA -1.46 -0.04 0.32 -0.75 4.32 2.39 3h1iJ1 LYS 56 HB2 -0.68 0.36 0.16 -0.04 1.87 1.67 3h1iJ1 LYS 56 HB3 -0.34 -0.05 -0.01 -0.04 1.79 1.34 3h1iJ1 LYS 56 HG2 -0.17 -0.01 -0.18 -0.04 1.46 1.05 3h1iJ1 LYS 56 HG3 -0.28 -0.05 0.01 -0.04 1.46 1.09 3h1iJ1 LYS 56 HD2 -0.10 -0.00 0.04 -0.04 1.69 1.59 3h1iJ1 LYS 56 HD3 -0.07 0.03 0.03 -0.04 1.68 1.62 3h1iJ1 LYS 56 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3h1iJ1 LYS 56 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 3h1iJ1 HIS 57 H -0.23 0.19 -0.10 -0.55 8.41 7.73 3h1iJ1 HIS 57 HA -0.07 0.05 0.31 -0.75 4.63 4.17 3h1iJ1 HIS 57 HB2 -0.06 0.01 0.04 -0.04 3.26 3.22 3h1iJ1 HIS 57 HB3 -0.07 -0.01 0.10 -0.04 3.20 3.18 3h1iJ1 HIS 57 HD2 -0.06 -0.03 0.03 -0.04 6.97 6.87 3h1iJ1 HIS 57 HE1 -0.07 -0.05 -0.03 -0.04 7.75 7.56 3h1iJ1 LYS 58 H -0.28 0.61 -0.27 -0.55 8.42 7.92 3h1iJ1 LYS 58 HA -0.02 0.05 0.42 -0.75 4.32 4.01 3h1iJ1 LYS 58 HB2 -0.45 0.07 0.05 -0.04 1.87 1.50 3h1iJ1 LYS 58 HB3 -0.72 -0.07 0.10 -0.04 1.79 1.06 3h1iJ1 LYS 58 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 3h1iJ1 LYS 58 HG3 -0.12 0.08 0.06 -0.04 1.46 1.43 3h1iJ1 LYS 58 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 3h1iJ1 LYS 58 HD3 -0.13 -0.04 0.02 -0.04 1.68 1.49 3h1iJ1 LYS 58 HE2 0.04 -0.02 0.01 -0.04 2.99 2.97 3h1iJ1 LYS 58 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 3h1iJ1 TYR 59 H 0.14 0.30 -0.16 -0.55 8.29 8.02 3h1iJ1 TYR 59 HA 0.03 0.12 0.86 -0.75 4.56 4.82 3h1iJ1 TYR 59 HB2 0.12 0.00 -0.08 -0.04 3.06 3.06 3h1iJ1 TYR 59 HB3 0.09 -0.04 0.08 -0.04 2.98 3.07 3h1iJ1 TYR 59 HD2 -0.08 0.15 -0.03 -0.04 7.15 7.15 3h1iJ1 TYR 59 HE2 -0.06 0.01 -0.08 -0.04 6.85 6.68 3h1iJ1 GLU 60 H 0.10 0.22 -0.06 -0.55 8.60 8.31 3h1iJ1 GLU 60 HA 0.13 0.06 0.53 -0.75 4.29 4.25 3h1iJ1 GLU 60 HB2 0.03 -0.00 -0.03 -0.04 2.09 2.05 3h1iJ1 GLU 60 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 3h1iJ1 GLU 60 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.33 3h1iJ1 GLU 60 HG3 0.09 0.04 -0.07 -0.04 2.34 2.35 3h1iJ1 ALA 61 H 0.08 0.30 0.21 -0.55 8.40 8.45 3h1iJ1 ALA 61 HA 0.04 0.05 0.25 -0.75 4.34 3.93 3h1iJ1 ALA 61 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 3h1iJ1 SER 62 H 0.04 0.02 -0.22 -0.55 8.46 7.76 3h1iJ1 SER 62 HA -0.00 0.19 0.79 -0.75 4.49 4.72 3h1iJ1 SER 62 HB2 0.00 0.25 -0.20 -0.04 3.95 3.96 3h1iJ1 SER 62 HB3 -0.02 -0.05 -0.34 -0.04 3.93 3.49 3h1iJ1 GLU 63 H 0.03 0.07 0.10 -0.55 8.60 8.25 3h1iJ1 GLU 63 HA 0.00 0.14 0.87 -0.75 4.29 4.55 3h1iJ1 GLU 63 HB2 0.03 -0.01 0.10 -0.04 2.09 2.17 3h1iJ1 GLU 63 HB3 0.01 -0.01 0.06 -0.04 1.99 2.00 3h1iJ1 GLU 63 HG2 -0.04 0.05 -0.09 -0.04 2.34 2.22 3h1iJ1 GLU 63 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 3h1iJ1 GLU 64 H 0.01 0.12 0.02 -0.55 8.60 8.20 3h1iJ1 GLU 64 HA 0.01 0.05 0.17 -0.75 4.29 3.77 3h1iJ1 GLU 64 HB2 0.03 0.27 0.04 -0.04 2.09 2.39 3h1iJ1 GLU 64 HB3 0.02 -0.00 0.09 -0.04 1.99 2.05 3h1iJ1 GLU 64 HG2 0.01 0.00 -0.01 -0.04 2.34 2.31 3h1iJ1 GLU 64 HG3 0.02 -0.05 -0.18 -0.04 2.34 2.09