============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 8 1.040 30.209 2.316 34.887 -99.200 -91.000 TRP6 8 1.020 31.359 1.208 33.143 -99.200 -91.000 TYR 9 0.840 34.608 8.963 36.336 -99.200 -91.000 PHE 16 1.000 25.386 4.840 35.390 -99.200 -91.000 TYR 30 0.840 23.959 10.621 34.744 -99.200 -91.000 TYR 41 0.840 19.478 16.051 39.877 -99.200 -91.000 TYR 47 0.840 22.134 -6.638 36.111 -99.200 -91.000 TRP 62 1.040 20.881 5.216 33.998 -99.200 -91.000 TRP6 62 1.020 22.488 4.385 32.476 -99.200 -91.000 TRP 66 1.040 17.094 15.105 34.500 -99.200 -91.000 TRP6 66 1.020 19.358 14.668 35.025 -99.200 -91.000 TYR 70 0.840 22.201 21.031 46.228 -99.200 -91.000 HIS 74 0.900 8.816 21.506 37.456 -99.200 -91.000 TRP 79 1.040 21.778 8.060 29.854 -99.200 -91.000 TRP6 79 1.020 20.838 9.262 31.666 -99.200 -91.000 TYR 83 0.840 29.878 -4.630 31.419 -99.200 -91.000 TRP 95 1.040 21.348 10.998 25.903 -99.200 -91.000 TRP6 95 1.020 20.272 13.039 25.398 -99.200 -91.000 TRP 107 1.040 5.448 21.443 18.447 -99.200 -91.000 TRP6 107 1.020 7.520 22.133 17.569 -99.200 -91.000 HIS 114 0.900 25.624 10.310 19.696 -99.200 -91.000 PHE 117 1.000 27.416 6.913 30.773 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9mA1 GLU 14 HA -0.02 -0.07 0.19 -0.75 4.29 3.64 1n9mA1 GLU 14 HB2 -0.03 0.01 0.07 -0.04 2.09 2.11 1n9mA1 GLU 14 HB3 -0.06 -0.02 -0.03 -0.04 1.99 1.84 1n9mA1 GLU 14 HG2 -0.01 -0.08 0.13 -0.04 2.34 2.34 1n9mA1 GLU 14 HG3 0.00 -0.03 0.07 -0.04 2.34 2.33 1n9mA1 ALA 15 H -0.03 0.15 0.16 -0.55 8.40 8.13 1n9mA1 ALA 15 HA -0.06 0.26 0.79 -0.75 4.34 4.58 1n9mA1 ALA 15 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 1n9mA1 GLY 16 H -0.03 0.25 0.09 -0.55 8.43 8.20 1n9mA1 GLY 16 HA2 0.09 0.00 0.30 -0.51 4.01 3.89 1n9mA1 GLY 16 HA3 -0.12 0.12 0.82 -0.51 4.01 4.31 1n9mA1 ILE 17 H -0.42 0.18 0.02 -0.55 8.25 7.48 1n9mA1 ILE 17 HA -0.14 0.07 0.22 -0.75 4.18 3.58 1n9mA1 ILE 17 HB -0.49 0.00 -0.02 -0.04 1.89 1.35 1n9mA1 ILE 17 HG12 -0.46 -0.01 -0.10 -0.04 1.49 0.89 1n9mA1 ILE 17 HG13 -1.21 -0.05 -0.06 -0.04 1.21 -0.16 1n9mA1 ILE 17 HG23 -0.37 -0.00 -0.34 -0.04 0.93 0.18 1n9mA1 ILE 17 HD13 -0.36 0.01 -0.08 -0.04 0.88 0.41 1n9mA1 THR 18 H -0.18 0.03 -0.43 -0.55 8.28 7.16 1n9mA1 THR 18 HA -0.16 0.09 0.32 -0.75 4.39 3.89 1n9mA1 THR 18 HB -0.11 0.03 -0.18 -0.04 4.32 4.01 1n9mA1 THR 18 HG23 -0.11 0.04 -0.04 -0.04 1.22 1.07 1n9mA1 GLY 19 H -0.17 0.44 0.38 -0.55 8.43 8.53 1n9mA1 GLY 19 HA2 -0.22 -0.02 0.26 -0.51 4.01 3.51 1n9mA1 GLY 19 HA3 -0.35 0.14 0.65 -0.51 4.01 3.93 1n9mA1 THR 20 H -0.39 0.19 0.17 -0.55 8.28 7.70 1n9mA1 THR 20 HA -0.33 0.23 1.04 -0.75 4.39 4.58 1n9mA1 THR 20 HB -0.23 0.00 0.15 -0.04 4.32 4.20 1n9mA1 THR 20 HG23 -0.40 -0.00 -0.16 -0.04 1.22 0.62 1n9mA1 TRP 21 H -0.22 0.59 0.28 -0.55 7.97 8.07 1n9mA1 TRP 21 HA -0.15 0.26 0.74 -0.75 4.62 4.72 1n9mA1 TRP 21 HB2 -0.25 0.00 -0.01 -0.04 3.23 2.93 1n9mA1 TRP 21 HB3 0.15 -0.09 -0.13 -0.04 3.23 3.12 1n9mA1 TRP 21 HD1 -0.78 0.11 -0.22 -0.04 7.22 6.29 1n9mA1 TRP 21 HE1 -0.36 0.58 -0.16 -0.04 10.20 10.22 1n9mA1 TRP 21 HE3 0.18 -0.07 -0.59 -0.04 7.59 7.07 1n9mA1 TRP 21 HZ2 0.00 0.09 -0.22 -0.04 7.44 7.28 1n9mA1 TRP 21 HZ3 0.15 0.13 -0.28 -0.04 7.13 7.09 1n9mA1 TRP 21 HH2 0.27 -0.04 -0.34 -0.04 7.19 7.04 1n9mA1 TYR 22 H 0.49 0.47 0.31 -0.55 8.29 9.02 1n9mA1 TYR 22 HA 0.22 0.36 0.92 -0.75 4.56 5.31 1n9mA1 TYR 22 HB2 0.12 0.02 0.03 -0.04 3.06 3.18 1n9mA1 TYR 22 HB3 0.08 0.03 0.04 -0.04 2.98 3.09 1n9mA1 TYR 22 HD2 0.03 0.11 -0.21 -0.04 7.15 7.04 1n9mA1 TYR 22 HE2 -0.04 0.05 -0.13 -0.04 6.85 6.68 1n9mA1 ASN 23 H 0.16 0.15 0.18 -0.55 8.53 8.48 1n9mA1 ASN 23 HA -0.10 0.48 1.07 -0.75 4.76 5.46 1n9mA1 ASN 23 HB2 -0.44 -0.05 0.13 -0.04 2.88 2.48 1n9mA1 ASN 23 HB3 -1.23 0.05 -0.16 -0.04 2.79 1.41 1n9mA1 ASN 23 HD21 0.23 0.03 -0.09 -0.04 7.03 7.15 1n9mA1 ASN 23 HD22 0.02 0.06 -0.12 -0.04 7.74 7.67 1n9mA1 GLN 24 H -0.03 0.16 0.25 -0.55 8.47 8.30 1n9mA1 GLN 24 HA 0.04 0.18 0.47 -0.75 4.36 4.30 1n9mA1 GLN 24 HB2 0.04 0.05 0.20 -0.04 2.15 2.40 1n9mA1 GLN 24 HB3 0.04 0.04 0.19 -0.04 2.02 2.25 1n9mA1 GLN 24 HG2 0.04 0.03 -0.17 -0.04 2.40 2.27 1n9mA1 GLN 24 HG3 0.05 0.05 0.07 -0.04 2.39 2.52 1n9mA1 GLN 24 HE21 0.14 -0.00 0.12 -0.04 6.97 7.18 1n9mA1 GLN 24 HE22 0.06 0.03 0.02 -0.04 7.69 7.76 1n9mA1 LEU 25 H 0.04 -0.06 -0.38 -0.55 8.37 7.43 1n9mA1 LEU 25 HA 0.04 0.28 0.78 -0.75 4.35 4.70 1n9mA1 LEU 25 HB2 0.09 -0.09 0.00 -0.04 1.64 1.60 1n9mA1 LEU 25 HB3 0.06 0.01 0.11 -0.04 1.64 1.77 1n9mA1 LEU 25 HG 0.07 -0.04 -0.15 -0.04 1.64 1.48 1n9mA1 LEU 25 HD13 0.10 -0.00 -0.06 -0.04 0.93 0.93 1n9mA1 LEU 25 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 1n9mA1 GLY 26 H 0.06 0.33 -0.26 -0.55 8.43 8.02 1n9mA1 GLY 26 HA2 0.08 0.11 0.28 -0.51 4.01 3.97 1n9mA1 GLY 26 HA3 0.06 0.11 0.42 -0.51 4.01 4.08 1n9mA1 ALA 27 H 0.10 -0.16 -0.20 -0.55 8.40 7.60 1n9mA1 ALA 27 HA 0.06 0.26 0.69 -0.75 4.34 4.59 1n9mA1 ALA 27 HB3 0.03 -0.04 -0.02 -0.04 1.41 1.34 1n9mA1 THR 28 H -0.10 0.46 0.26 -0.55 8.28 8.36 1n9mA1 THR 28 HA -0.09 0.32 0.98 -0.75 4.39 4.84 1n9mA1 THR 28 HB -0.02 -0.08 0.16 -0.04 4.32 4.34 1n9mA1 THR 28 HG23 -0.11 -0.00 -0.15 -0.04 1.22 0.92 1n9mA1 PHE 29 H -0.09 0.77 0.20 -0.55 8.34 8.66 1n9mA1 PHE 29 HA -0.33 0.21 0.96 -0.75 4.62 4.70 1n9mA1 PHE 29 HB2 -0.42 -0.06 -0.19 -0.04 3.15 2.44 1n9mA1 PHE 29 HB3 -0.22 -0.00 -0.03 -0.04 3.06 2.77 1n9mA1 PHE 29 HD2 -0.78 0.04 -0.23 -0.04 7.28 6.27 1n9mA1 PHE 29 HE2 -1.31 -0.01 -0.29 -0.04 7.38 5.73 1n9mA1 PHE 29 HZ -1.81 -0.02 -0.29 -0.04 7.32 5.16 1n9mA1 ILE 30 H -0.08 0.62 0.29 -0.55 8.25 8.54 1n9mA1 ILE 30 HA -0.28 0.24 1.00 -0.75 4.18 4.38 1n9mA1 ILE 30 HB -0.10 -0.08 0.22 -0.04 1.89 1.89 1n9mA1 ILE 30 HG12 -0.15 0.02 -0.07 -0.04 1.49 1.25 1n9mA1 ILE 30 HG13 -0.13 -0.06 -0.26 -0.04 1.21 0.71 1n9mA1 ILE 30 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.66 1n9mA1 ILE 30 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 1n9mA1 VAL 31 H -0.34 0.63 0.36 -0.55 8.24 8.34 1n9mA1 VAL 31 HA -0.24 0.29 1.14 -0.75 4.13 4.56 1n9mA1 VAL 31 HB -0.95 -0.04 -0.48 -0.04 2.12 0.60 1n9mA1 VAL 31 HG13 -0.67 0.01 -0.17 -0.04 0.97 0.10 1n9mA1 VAL 31 HG23 -0.31 -0.01 -0.26 -0.04 0.95 0.33 1n9mA1 THR 32 H -0.16 0.59 0.34 -0.55 8.28 8.51 1n9mA1 THR 32 HA -0.14 0.14 0.91 -0.75 4.39 4.54 1n9mA1 THR 32 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 1n9mA1 THR 32 HG23 -0.06 0.00 -0.18 -0.04 1.22 0.95 1n9mA1 ALA 33 H -0.16 0.16 0.03 -0.55 8.40 7.88 1n9mA1 ALA 33 HA -0.11 0.32 1.08 -0.75 4.34 4.88 1n9mA1 ALA 33 HB3 -0.59 -0.01 -0.05 -0.04 1.41 0.72 1n9mA1 GLY 34 H 0.12 0.74 0.24 -0.55 8.43 8.99 1n9mA1 GLY 34 HA2 0.04 0.13 0.48 -0.51 4.01 4.15 1n9mA1 GLY 34 HA3 0.07 -0.07 0.35 -0.51 4.01 3.85 1n9mA1 ALA 35 H 0.04 0.18 0.19 -0.55 8.40 8.25 1n9mA1 ALA 35 HA 0.07 0.19 0.54 -0.75 4.34 4.38 1n9mA1 ALA 35 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1n9mA1 ASP 36 H 0.03 -0.04 -0.32 -0.55 8.40 7.52 1n9mA1 ASP 36 HA -0.03 0.23 0.70 -0.75 4.63 4.78 1n9mA1 ASP 36 HB2 -0.01 0.06 0.16 -0.04 2.71 2.87 1n9mA1 ASP 36 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 1n9mA1 GLY 37 H -0.04 0.38 -0.38 -0.55 8.43 7.85 1n9mA1 GLY 37 HA2 -0.75 0.09 0.26 -0.51 4.01 3.10 1n9mA1 GLY 37 HA3 -0.23 0.14 0.59 -0.51 4.01 4.00 1n9mA1 ALA 38 H 0.07 -0.09 -0.17 -0.55 8.40 7.66 1n9mA1 ALA 38 HA 0.09 0.27 0.81 -0.75 4.34 4.75 1n9mA1 ALA 38 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1n9mA1 LEU 39 H 0.11 0.58 0.17 -0.55 8.37 8.68 1n9mA1 LEU 39 HA -0.01 0.33 0.91 -0.75 4.35 4.82 1n9mA1 LEU 39 HB2 0.09 -0.12 -0.09 -0.04 1.64 1.47 1n9mA1 LEU 39 HB3 -0.04 0.02 -0.18 -0.04 1.64 1.40 1n9mA1 LEU 39 HG 0.20 -0.06 -0.44 -0.04 1.64 1.30 1n9mA1 LEU 39 HD13 0.11 0.03 -0.23 -0.04 0.93 0.79 1n9mA1 LEU 39 HD23 -0.17 0.02 -0.28 -0.04 0.89 0.43 1n9mA1 THR 40 H -0.06 0.46 0.29 -0.55 8.28 8.42 1n9mA1 THR 40 HA -0.01 0.24 0.86 -0.75 4.39 4.73 1n9mA1 THR 40 HB -0.03 0.00 0.06 -0.04 4.32 4.31 1n9mA1 THR 40 HG23 -0.01 0.01 0.10 -0.04 1.22 1.29 1n9mA1 GLY 41 H -0.02 0.43 0.31 -0.55 8.43 8.61 1n9mA1 GLY 41 HA2 -0.05 -0.04 0.28 -0.51 4.01 3.69 1n9mA1 GLY 41 HA3 -0.09 0.38 0.94 -0.51 4.01 4.73 1n9mA1 THR 42 H -0.04 0.51 0.38 -0.55 8.28 8.58 1n9mA1 THR 42 HA 0.05 0.23 1.09 -0.75 4.39 5.01 1n9mA1 THR 42 HB 0.05 -0.01 0.04 -0.04 4.32 4.36 1n9mA1 THR 42 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 1n9mA1 TYR 43 H 0.19 0.63 0.35 -0.55 8.29 8.91 1n9mA1 TYR 43 HA 0.08 0.24 0.98 -0.75 4.56 5.11 1n9mA1 TYR 43 HB2 -0.06 -0.01 -0.18 -0.04 3.06 2.77 1n9mA1 TYR 43 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.90 1n9mA1 TYR 43 HD2 -0.08 -0.01 -0.33 -0.04 7.15 6.70 1n9mA1 TYR 43 HE2 -0.11 -0.03 -0.25 -0.04 6.85 6.42 1n9mA1 GLU 44 H -0.17 0.47 0.21 -0.55 8.60 8.56 1n9mA1 GLU 44 HA 0.33 0.31 0.82 -0.75 4.29 5.01 1n9mA1 GLU 44 HB2 0.06 -0.04 -0.11 -0.04 2.09 1.96 1n9mA1 GLU 44 HB3 0.02 -0.07 0.15 -0.04 1.99 2.04 1n9mA1 GLU 44 HG2 0.08 0.03 -0.30 -0.04 2.34 2.10 1n9mA1 GLU 44 HG3 0.11 0.20 -0.05 -0.04 2.34 2.56 1n9mA1 SER 45 H 0.39 0.24 -0.01 -0.55 8.46 8.54 1n9mA1 SER 45 HA 0.23 0.02 0.70 -0.75 4.49 4.69 1n9mA1 SER 45 HB2 0.34 -0.05 -0.08 -0.04 3.95 4.11 1n9mA1 SER 45 HB3 0.02 0.08 -0.07 -0.04 3.93 3.92 1n9mA1 ALA 46 H 0.08 0.11 0.03 -0.55 8.40 8.07 1n9mA1 ALA 46 HA 0.04 0.15 0.69 -0.75 4.34 4.46 1n9mA1 ALA 46 HB3 0.04 0.09 0.06 -0.04 1.41 1.56 1n9mA1 VAL 47 H -0.01 -0.02 -0.06 -0.55 8.24 7.61 1n9mA1 VAL 47 HA -0.04 0.26 0.89 -0.75 4.13 4.49 1n9mA1 VAL 47 HB -0.05 -0.03 0.07 -0.04 2.12 2.06 1n9mA1 VAL 47 HG13 0.00 0.02 -0.13 -0.04 0.97 0.82 1n9mA1 VAL 47 HG23 -0.06 -0.03 -0.12 -0.04 0.95 0.70 1n9mA1 GLY 48 H -0.09 0.11 0.09 -0.55 8.43 8.00 1n9mA1 GLY 48 HA2 -0.15 0.01 0.29 -0.51 4.01 3.65 1n9mA1 GLY 48 HA3 -0.27 0.10 0.41 -0.51 4.01 3.74 1n9mA1 ASN 49 H -0.24 0.13 0.03 -0.55 8.53 7.91 1n9mA1 ASN 49 HA -0.08 0.13 0.56 -0.75 4.76 4.61 1n9mA1 ASN 49 HB2 -0.10 -0.00 0.09 -0.04 2.88 2.82 1n9mA1 ASN 49 HB3 -0.16 -0.01 0.20 -0.04 2.79 2.78 1n9mA1 ASN 49 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 1n9mA1 ASN 49 HD22 -0.06 0.04 0.05 -0.04 7.74 7.72 1n9mA1 ALA 50 H -0.07 0.57 -0.05 -0.55 8.40 8.31 1n9mA1 ALA 50 HA 0.15 0.03 0.54 -0.75 4.34 4.31 1n9mA1 ALA 50 HB3 -0.23 0.04 -0.29 -0.04 1.41 0.88 1n9mA1 GLU 51 H 0.35 0.25 0.03 -0.55 8.60 8.68 1n9mA1 GLU 51 HA 0.02 0.14 0.68 -0.75 4.29 4.37 1n9mA1 GLU 51 HB2 0.04 0.08 -0.21 -0.04 2.09 1.96 1n9mA1 GLU 51 HB3 0.05 -0.07 -0.05 -0.04 1.99 1.87 1n9mA1 GLU 51 HG2 -0.45 -0.04 -0.21 -0.04 2.34 1.60 1n9mA1 GLU 51 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.23 1n9mA1 SER 52 H -0.07 0.14 0.10 -0.55 8.46 8.08 1n9mA1 SER 52 HA -0.12 0.03 0.32 -0.75 4.49 3.97 1n9mA1 SER 52 HB2 -0.83 -0.04 -0.22 -0.04 3.95 2.82 1n9mA1 SER 52 HB3 -0.60 0.16 0.12 -0.04 3.93 3.57 1n9mA1 ARG 53 H -0.16 0.07 0.19 -0.55 8.46 8.01 1n9mA1 ARG 53 HA 0.11 0.32 0.89 -0.75 4.34 4.91 1n9mA1 ARG 53 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.79 1n9mA1 ARG 53 HB3 0.03 0.00 -0.03 -0.04 1.80 1.77 1n9mA1 ARG 53 HG2 -0.00 -0.03 -0.19 -0.04 1.67 1.40 1n9mA1 ARG 53 HG3 -0.03 -0.03 0.03 -0.04 1.67 1.60 1n9mA1 ARG 53 HD2 0.00 0.01 -0.11 -0.04 3.22 3.08 1n9mA1 ARG 53 HD3 -0.00 0.02 -0.10 -0.04 3.22 3.09 1n9mA1 TYR 54 H 0.27 0.57 0.40 -0.55 8.29 8.98 1n9mA1 TYR 54 HA 0.04 0.13 0.94 -0.75 4.56 4.91 1n9mA1 TYR 54 HB2 -0.05 -0.03 0.08 -0.04 3.06 3.02 1n9mA1 TYR 54 HB3 -0.12 0.12 0.09 -0.04 2.98 3.02 1n9mA1 TYR 54 HD2 0.19 0.17 -0.06 -0.04 7.15 7.41 1n9mA1 TYR 54 HE2 0.23 -0.00 -0.37 -0.04 6.85 6.67 1n9mA1 VAL 55 H 0.07 0.15 0.27 -0.55 8.24 8.18 1n9mA1 VAL 55 HA 0.04 0.16 0.79 -0.75 4.13 4.37 1n9mA1 VAL 55 HB 0.03 -0.02 0.24 -0.04 2.12 2.33 1n9mA1 VAL 55 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 1n9mA1 VAL 55 HG23 0.02 -0.00 0.13 -0.04 0.95 1.05 1n9mA1 LEU 56 H 0.03 0.51 0.36 -0.55 8.37 8.73 1n9mA1 LEU 56 HA 0.04 0.31 1.00 -0.75 4.35 4.94 1n9mA1 LEU 56 HB2 0.17 0.02 -0.04 -0.04 1.64 1.74 1n9mA1 LEU 56 HB3 0.07 -0.04 -0.18 -0.04 1.64 1.45 1n9mA1 LEU 56 HG 0.00 -0.01 -0.30 -0.04 1.64 1.29 1n9mA1 LEU 56 HD13 -0.12 -0.00 -0.51 -0.04 0.93 0.26 1n9mA1 LEU 56 HD23 0.00 -0.02 -0.44 -0.04 0.89 0.39 1n9mA1 THR 57 H 0.10 0.41 0.35 -0.55 8.28 8.59 1n9mA1 THR 57 HA 0.06 0.25 0.59 -0.75 4.39 4.53 1n9mA1 THR 57 HB 0.04 0.03 0.01 -0.04 4.32 4.35 1n9mA1 THR 57 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1n9mA1 GLY 58 H 0.09 0.49 0.40 -0.55 8.43 8.86 1n9mA1 GLY 58 HA2 0.14 0.04 0.59 -0.51 4.01 4.26 1n9mA1 GLY 58 HA3 0.23 0.17 0.59 -0.51 4.01 4.49 1n9mA1 ARG 59 H 0.17 0.47 0.38 -0.55 8.46 8.94 1n9mA1 ARG 59 HA 0.14 0.24 0.95 -0.75 4.34 4.92 1n9mA1 ARG 59 HB2 0.07 -0.07 0.02 -0.04 1.90 1.88 1n9mA1 ARG 59 HB3 0.03 0.10 0.13 -0.04 1.80 2.01 1n9mA1 ARG 59 HG2 0.07 -0.15 -0.55 -0.04 1.67 1.00 1n9mA1 ARG 59 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 1n9mA1 ARG 59 HD2 0.05 0.09 0.10 -0.04 3.22 3.41 1n9mA1 ARG 59 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.11 1n9mA1 TYR 60 H 0.04 0.59 0.29 -0.55 8.29 8.66 1n9mA1 TYR 60 HA 0.05 0.17 0.85 -0.75 4.56 4.87 1n9mA1 TYR 60 HB2 0.03 0.08 0.06 -0.04 3.06 3.18 1n9mA1 TYR 60 HB3 0.03 -0.06 -0.20 -0.04 2.98 2.71 1n9mA1 TYR 60 HD2 -0.00 0.07 -0.34 -0.04 7.15 6.84 1n9mA1 TYR 60 HE2 -0.02 0.02 -0.17 -0.04 6.85 6.64 1n9mA1 ASP 61 H 0.13 0.60 0.24 -0.55 8.40 8.82 1n9mA1 ASP 61 HA -0.09 0.06 0.62 -0.75 4.63 4.46 1n9mA1 ASP 61 HB2 0.04 0.02 0.15 -0.04 2.71 2.87 1n9mA1 ASP 61 HB3 0.08 -0.04 0.23 -0.04 2.70 2.93 1n9mA1 SER 62 H -0.20 0.18 0.17 -0.55 8.46 8.06 1n9mA1 SER 62 HA -0.02 0.17 0.55 -0.75 4.49 4.43 1n9mA1 SER 62 HB2 -0.08 0.04 0.15 -0.04 3.95 4.01 1n9mA1 SER 62 HB3 -0.54 -0.02 -0.00 -0.04 3.93 3.33 1n9mA1 ALA 63 H -0.02 -0.04 -0.38 -0.55 8.40 7.42 1n9mA1 ALA 63 HA 0.03 0.22 0.61 -0.75 4.34 4.44 1n9mA1 ALA 63 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 1n9mA1 PRO 64 HA 0.05 -0.02 0.42 -0.51 4.44 4.38 1n9mA1 PRO 64 HB2 0.07 0.19 -0.05 -0.04 2.28 2.45 1n9mA1 PRO 64 HB3 0.10 -0.04 0.09 -0.04 2.02 2.12 1n9mA1 PRO 64 HG2 0.08 0.04 -0.04 -0.04 2.03 2.07 1n9mA1 PRO 64 HG3 0.12 0.03 0.00 -0.04 2.03 2.14 1n9mA1 PRO 64 HD2 0.07 0.17 -0.08 -0.04 3.68 3.80 1n9mA1 PRO 64 HD3 0.09 0.24 -0.19 -0.04 3.65 3.75 1n9mA1 ALA 65 H 0.04 0.08 0.17 -0.55 8.40 8.14 1n9mA1 ALA 65 HA 0.03 0.12 0.56 -0.75 4.34 4.29 1n9mA1 ALA 65 HB3 0.03 -0.00 0.14 -0.04 1.41 1.53 1n9mA1 THR 66 H 0.02 0.16 0.13 -0.55 8.28 8.05 1n9mA1 THR 66 HA 0.03 0.26 0.90 -0.75 4.39 4.83 1n9mA1 THR 66 HB 0.02 0.01 0.21 -0.04 4.32 4.52 1n9mA1 THR 66 HG23 0.03 0.02 -0.01 -0.04 1.22 1.21 1n9mA1 ASP 67 H 0.02 0.07 -0.38 -0.55 8.40 7.57 1n9mA1 ASP 67 HA 0.02 0.25 0.75 -0.75 4.63 4.90 1n9mA1 ASP 67 HB2 0.01 0.06 0.16 -0.04 2.71 2.90 1n9mA1 ASP 67 HB3 0.02 0.00 0.02 -0.04 2.70 2.70 1n9mA1 GLY 68 H 0.02 0.16 -0.31 -0.55 8.43 7.75 1n9mA1 GLY 68 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 1n9mA1 GLY 68 HA3 0.02 0.16 0.71 -0.51 4.01 4.39 1n9mA1 SER 69 H 0.03 -0.10 -0.12 -0.55 8.46 7.72 1n9mA1 SER 69 HA 0.02 0.09 0.47 -0.75 4.49 4.32 1n9mA1 SER 69 HB2 0.03 -0.08 0.08 -0.04 3.95 3.95 1n9mA1 SER 69 HB3 0.03 0.09 0.09 -0.04 3.93 4.10 1n9mA1 GLY 70 H 0.03 0.05 0.14 -0.55 8.43 8.11 1n9mA1 GLY 70 HA2 0.03 0.16 0.67 -0.51 4.01 4.37 1n9mA1 GLY 70 HA3 0.04 -0.00 0.29 -0.51 4.01 3.82 1n9mA1 THR 71 H 0.15 0.54 0.33 -0.55 8.28 8.75 1n9mA1 THR 71 HA 0.12 0.10 0.89 -0.75 4.39 4.75 1n9mA1 THR 71 HB 0.29 -0.11 0.27 -0.04 4.32 4.74 1n9mA1 THR 71 HG23 0.21 0.02 0.00 -0.04 1.22 1.41 1n9mA1 ALA 72 H 0.09 0.11 0.22 -0.55 8.40 8.28 1n9mA1 ALA 72 HA 0.10 0.24 0.76 -0.75 4.34 4.69 1n9mA1 ALA 72 HB3 0.07 -0.00 0.14 -0.04 1.41 1.57 1n9mA1 LEU 73 H 0.13 0.60 0.43 -0.55 8.37 8.97 1n9mA1 LEU 73 HA 0.17 0.17 0.81 -0.75 4.35 4.75 1n9mA1 LEU 73 HB2 0.22 0.06 0.08 -0.04 1.64 1.96 1n9mA1 LEU 73 HB3 0.18 0.01 -0.22 -0.04 1.64 1.57 1n9mA1 LEU 73 HG 0.33 -0.00 -0.45 -0.04 1.64 1.47 1n9mA1 LEU 73 HD13 0.06 -0.01 -0.23 -0.04 0.93 0.72 1n9mA1 LEU 73 HD23 0.16 0.06 -0.31 -0.04 0.89 0.77 1n9mA1 GLY 74 H 0.22 0.58 0.38 -0.55 8.43 9.07 1n9mA1 GLY 74 HA2 0.12 0.21 0.58 -0.51 4.01 4.41 1n9mA1 GLY 74 HA3 0.10 0.01 0.52 -0.51 4.01 4.12 1n9mA1 TRP 75 H -0.18 0.42 0.36 -0.55 7.97 8.02 1n9mA1 TRP 75 HA 0.04 0.15 0.68 -0.75 4.62 4.73 1n9mA1 TRP 75 HB2 -0.02 0.06 -0.08 -0.04 3.23 3.15 1n9mA1 TRP 75 HB3 -0.00 0.03 -0.27 -0.04 3.23 2.94 1n9mA1 TRP 75 HD1 -0.21 0.07 -0.40 -0.04 7.22 6.64 1n9mA1 TRP 75 HE1 -1.78 -0.02 -0.27 -0.04 10.20 8.09 1n9mA1 TRP 75 HE3 -0.06 -0.04 -0.40 -0.04 7.59 7.05 1n9mA1 TRP 75 HZ2 -2.10 -0.02 -0.24 -0.04 7.44 5.03 1n9mA1 TRP 75 HZ3 -0.19 0.01 -0.32 -0.04 7.13 6.59 1n9mA1 TRP 75 HH2 -0.92 0.00 -0.26 -0.04 7.19 5.97 1n9mA1 THR 76 H 0.25 0.56 0.38 -0.55 8.28 8.92 1n9mA1 THR 76 HA 0.01 0.29 1.17 -0.75 4.39 5.10 1n9mA1 THR 76 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 1n9mA1 THR 76 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 1n9mA1 VAL 77 H -0.08 0.59 0.33 -0.55 8.24 8.53 1n9mA1 VAL 77 HA -0.18 0.30 0.88 -0.75 4.13 4.37 1n9mA1 VAL 77 HB -0.66 -0.09 0.11 -0.04 2.12 1.44 1n9mA1 VAL 77 HG13 -1.55 -0.00 -0.28 -0.04 0.97 -0.90 1n9mA1 VAL 77 HG23 -0.16 0.01 -0.20 -0.04 0.95 0.56 1n9mA1 ALA 78 H -0.18 0.24 0.18 -0.55 8.40 8.09 1n9mA1 ALA 78 HA -0.22 0.18 1.08 -0.75 4.34 4.63 1n9mA1 ALA 78 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 1n9mA1 TRP 79 H 0.09 0.61 0.21 -0.55 7.97 8.33 1n9mA1 TRP 79 HA -0.31 0.15 0.22 -0.75 4.62 3.93 1n9mA1 TRP 79 HB2 -0.13 -0.08 0.14 -0.04 3.23 3.13 1n9mA1 TRP 79 HB3 -0.28 0.06 0.14 -0.04 3.23 3.11 1n9mA1 TRP 79 HD1 -0.15 -0.03 -0.54 -0.04 7.22 6.46 1n9mA1 TRP 79 HE1 -0.28 -0.04 -0.16 -0.04 10.20 9.67 1n9mA1 TRP 79 HE3 -1.44 0.03 -0.13 -0.04 7.59 6.01 1n9mA1 TRP 79 HZ2 -0.16 -0.03 -0.14 -0.04 7.44 7.07 1n9mA1 TRP 79 HZ3 -0.16 0.00 -0.17 -0.04 7.13 6.76 1n9mA1 TRP 79 HH2 0.10 -0.05 -0.20 -0.04 7.19 7.00 1n9mA1 LYS 80 H 0.22 0.63 0.09 -0.55 8.42 8.80 1n9mA1 LYS 80 HA 0.25 0.23 1.11 -0.75 4.32 5.16 1n9mA1 LYS 80 HB2 0.12 -0.10 0.04 -0.04 1.87 1.89 1n9mA1 LYS 80 HB3 0.12 -0.01 0.10 -0.04 1.79 1.96 1n9mA1 LYS 80 HG2 0.09 0.03 -0.22 -0.04 1.46 1.32 1n9mA1 LYS 80 HG3 0.09 0.06 0.08 -0.04 1.46 1.64 1n9mA1 LYS 80 HD2 0.10 -0.05 0.00 -0.04 1.69 1.70 1n9mA1 LYS 80 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 1n9mA1 LYS 80 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1n9mA1 LYS 80 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 1n9mA1 ASN 81 H 0.17 0.52 0.33 -0.55 8.53 9.00 1n9mA1 ASN 81 HA 0.04 0.13 0.58 -0.75 4.76 4.76 1n9mA1 ASN 81 HB2 -0.09 -0.09 0.34 -0.04 2.88 3.00 1n9mA1 ASN 81 HB3 -0.34 0.13 0.13 -0.04 2.79 2.67 1n9mA1 ASN 81 HD21 -0.51 0.29 0.05 -0.04 7.03 6.82 1n9mA1 ASN 81 HD22 -0.90 0.39 -0.04 -0.04 7.74 7.15 1n9mA1 ASN 82 H 0.08 0.18 0.20 -0.55 8.53 8.44 1n9mA1 ASN 82 HA 0.02 0.17 0.50 -0.75 4.76 4.69 1n9mA1 ASN 82 HB2 0.02 -0.02 0.15 -0.04 2.88 3.00 1n9mA1 ASN 82 HB3 -0.10 0.04 0.10 -0.04 2.79 2.79 1n9mA1 ASN 82 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.98 1n9mA1 ASN 82 HD22 -0.01 0.05 0.04 -0.04 7.74 7.78 1n9mA1 TYR 83 H 0.29 -0.00 -0.22 -0.55 8.29 7.80 1n9mA1 TYR 83 HA 0.00 0.19 0.75 -0.75 4.56 4.74 1n9mA1 TYR 83 HB2 -0.00 0.02 0.03 -0.04 3.06 3.06 1n9mA1 TYR 83 HB3 0.02 0.01 -0.06 -0.04 2.98 2.90 1n9mA1 TYR 83 HD2 -0.03 -0.06 -0.01 -0.04 7.15 7.01 1n9mA1 TYR 83 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.78 1n9mA1 ARG 84 H 0.17 0.13 0.01 -0.55 8.46 8.21 1n9mA1 ARG 84 HA 0.07 0.14 0.46 -0.75 4.34 4.25 1n9mA1 ARG 84 HB2 0.07 -0.02 -0.01 -0.04 1.90 1.91 1n9mA1 ARG 84 HB3 0.10 0.19 -0.11 -0.04 1.80 1.93 1n9mA1 ARG 84 HG2 0.20 -0.13 -0.21 -0.04 1.67 1.49 1n9mA1 ARG 84 HG3 0.18 0.06 -0.26 -0.04 1.67 1.62 1n9mA1 ARG 84 HD2 0.13 0.01 -0.25 -0.04 3.22 3.06 1n9mA1 ARG 84 HD3 0.12 -0.09 -0.34 -0.04 3.22 2.87 1n9mA1 ASN 85 H -0.00 0.26 0.11 -0.55 8.53 8.35 1n9mA1 ASN 85 HA 0.07 0.29 0.99 -0.75 4.76 5.35 1n9mA1 ASN 85 HB2 0.02 0.06 -0.07 -0.04 2.88 2.85 1n9mA1 ASN 85 HB3 -0.16 0.02 0.15 -0.04 2.79 2.76 1n9mA1 ASN 85 HD21 0.18 -0.01 0.00 -0.04 7.03 7.16 1n9mA1 ASN 85 HD22 0.10 0.04 0.01 -0.04 7.74 7.85 1n9mA1 ALA 86 H 0.03 0.48 0.25 -0.55 8.40 8.61 1n9mA1 ALA 86 HA -0.11 0.14 0.65 -0.75 4.34 4.27 1n9mA1 ALA 86 HB3 -0.06 0.04 0.13 -0.04 1.41 1.47 1n9mA1 HIS 87 H -0.19 0.04 -0.22 -0.55 8.41 7.50 1n9mA1 HIS 87 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 1n9mA1 HIS 87 HB2 0.01 0.17 0.10 -0.04 3.26 3.51 1n9mA1 HIS 87 HB3 0.02 -0.04 0.19 -0.04 3.20 3.33 1n9mA1 HIS 87 HD2 0.01 0.03 -0.07 -0.04 6.97 6.89 1n9mA1 HIS 87 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1n9mA1 SER 88 H 0.16 0.12 0.08 -0.55 8.46 8.27 1n9mA1 SER 88 HA 0.09 0.24 0.81 -0.75 4.49 4.88 1n9mA1 SER 88 HB2 0.05 0.07 -0.01 -0.04 3.95 4.03 1n9mA1 SER 88 HB3 0.03 0.20 -0.40 -0.04 3.93 3.72 1n9mA1 ALA 89 H 0.10 0.60 0.33 -0.55 8.40 8.89 1n9mA1 ALA 89 HA -0.02 0.10 0.78 -0.75 4.34 4.44 1n9mA1 ALA 89 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1n9mA1 THR 90 H -0.21 0.46 0.35 -0.55 8.28 8.34 1n9mA1 THR 90 HA -0.20 0.33 1.13 -0.75 4.39 4.89 1n9mA1 THR 90 HB -0.55 -0.05 0.04 -0.04 4.32 3.72 1n9mA1 THR 90 HG23 -1.49 -0.01 -0.28 -0.04 1.22 -0.60 1n9mA1 THR 91 H -0.28 0.56 0.37 -0.55 8.28 8.38 1n9mA1 THR 91 HA -0.18 0.30 1.11 -0.75 4.39 4.87 1n9mA1 THR 91 HB -0.10 0.06 0.05 -0.04 4.32 4.28 1n9mA1 THR 91 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.03 1n9mA1 TRP 92 H -0.29 0.53 0.30 -0.55 7.97 7.96 1n9mA1 TRP 92 HA -0.23 0.22 0.92 -0.75 4.62 4.77 1n9mA1 TRP 92 HB2 -2.40 -0.04 0.04 -0.04 3.23 0.78 1n9mA1 TRP 92 HB3 -0.85 0.03 -0.12 -0.04 3.23 2.24 1n9mA1 TRP 92 HD1 0.18 -0.00 -0.22 -0.04 7.22 7.14 1n9mA1 TRP 92 HE1 0.08 -0.05 -0.21 -0.04 10.20 9.98 1n9mA1 TRP 92 HE3 -1.17 0.12 -0.22 -0.04 7.59 6.28 1n9mA1 TRP 92 HZ2 -0.33 -0.02 -0.20 -0.04 7.44 6.84 1n9mA1 TRP 92 HZ3 -0.47 0.01 -0.18 -0.04 7.13 6.45 1n9mA1 TRP 92 HH2 -0.53 0.01 -0.18 -0.04 7.19 6.45 1n9mA1 SER 93 H -0.00 0.71 0.39 -0.55 8.46 9.01 1n9mA1 SER 93 HA 0.01 0.20 1.06 -0.75 4.49 5.01 1n9mA1 SER 93 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.84 1n9mA1 SER 93 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.06 1n9mA1 GLY 94 H 0.09 0.63 0.38 -0.55 8.43 8.98 1n9mA1 GLY 94 HA2 0.08 0.04 0.61 -0.51 4.01 4.23 1n9mA1 GLY 94 HA3 0.13 0.12 0.47 -0.51 4.01 4.22 1n9mA1 GLN 95 H 0.11 0.55 0.33 -0.55 8.47 8.91 1n9mA1 GLN 95 HA 0.12 0.28 0.87 -0.75 4.36 4.88 1n9mA1 GLN 95 HB2 0.08 -0.05 -0.14 -0.04 2.15 2.00 1n9mA1 GLN 95 HB3 0.08 0.04 -0.21 -0.04 2.02 1.89 1n9mA1 GLN 95 HG2 0.06 0.01 -0.03 -0.04 2.40 2.40 1n9mA1 GLN 95 HG3 0.06 -0.01 -0.11 -0.04 2.39 2.29 1n9mA1 GLN 95 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 1n9mA1 GLN 95 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 1n9mA1 TYR 96 H 0.20 0.57 0.32 -0.55 8.29 8.82 1n9mA1 TYR 96 HA -0.02 0.23 0.91 -0.75 4.56 4.92 1n9mA1 TYR 96 HB2 -0.07 0.01 0.03 -0.04 3.06 2.98 1n9mA1 TYR 96 HB3 0.02 0.01 0.19 -0.04 2.98 3.16 1n9mA1 TYR 96 HD2 -0.00 0.01 -0.13 -0.04 7.15 6.99 1n9mA1 TYR 96 HE2 0.26 0.05 -0.18 -0.04 6.85 6.93 1n9mA1 VAL 97 H -0.30 0.82 0.37 -0.55 8.24 8.58 1n9mA1 VAL 97 HA -0.24 0.12 1.03 -0.75 4.13 4.28 1n9mA1 VAL 97 HB -0.08 -0.03 0.22 -0.04 2.12 2.20 1n9mA1 VAL 97 HG13 -0.05 0.05 -0.07 -0.04 0.97 0.86 1n9mA1 VAL 97 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.75 1n9mA1 GLY 98 H -0.30 0.14 0.08 -0.55 8.43 7.80 1n9mA1 GLY 98 HA2 -0.22 0.09 0.39 -0.51 4.01 3.75 1n9mA1 GLY 98 HA3 -0.06 0.02 0.31 -0.51 4.01 3.77 1n9mA1 GLY 99 H 0.05 0.14 0.14 -0.55 8.43 8.21 1n9mA1 GLY 99 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 1n9mA1 GLY 99 HA3 0.01 0.21 0.84 -0.51 4.01 4.56 1n9mA1 ALA 100 H 0.02 0.15 0.13 -0.55 8.40 8.15 1n9mA1 ALA 100 HA 0.02 0.07 0.34 -0.75 4.34 4.02 1n9mA1 ALA 100 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1n9mA1 GLU 101 H 0.03 0.07 -0.33 -0.55 8.60 7.82 1n9mA1 GLU 101 HA 0.04 0.27 1.07 -0.75 4.29 4.92 1n9mA1 GLU 101 HB2 0.03 -0.08 0.01 -0.04 2.09 2.01 1n9mA1 GLU 101 HB3 0.05 0.02 0.18 -0.04 1.99 2.20 1n9mA1 GLU 101 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 1n9mA1 GLU 101 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 1n9mA1 ALA 102 H 0.07 0.22 -0.28 -0.55 8.40 7.86 1n9mA1 ALA 102 HA 0.03 0.27 0.30 -0.75 4.34 4.19 1n9mA1 ALA 102 HB3 0.20 -0.03 0.03 -0.04 1.41 1.57 1n9mA1 ARG 103 H 0.04 0.50 0.40 -0.55 8.46 8.85 1n9mA1 ARG 103 HA 0.43 0.26 0.89 -0.75 4.34 5.16 1n9mA1 ARG 103 HB2 0.09 -0.09 0.05 -0.04 1.90 1.90 1n9mA1 ARG 103 HB3 0.16 -0.03 0.04 -0.04 1.80 1.92 1n9mA1 ARG 103 HG2 0.14 0.24 -0.55 -0.04 1.67 1.45 1n9mA1 ARG 103 HG3 0.10 -0.07 -0.07 -0.04 1.67 1.58 1n9mA1 ARG 103 HD2 0.16 -0.10 -0.08 -0.04 3.22 3.17 1n9mA1 ARG 103 HD3 0.23 0.09 0.02 -0.04 3.22 3.52 1n9mA1 ILE 104 H 0.12 0.51 0.25 -0.55 8.25 8.57 1n9mA1 ILE 104 HA 0.02 0.23 0.84 -0.75 4.18 4.51 1n9mA1 ILE 104 HB -0.25 -0.07 0.07 -0.04 1.89 1.60 1n9mA1 ILE 104 HG12 -0.23 -0.01 -0.08 -0.04 1.49 1.12 1n9mA1 ILE 104 HG13 -1.20 -0.01 -0.35 -0.04 1.21 -0.39 1n9mA1 ILE 104 HG23 0.10 -0.01 -0.34 -0.04 0.93 0.64 1n9mA1 ILE 104 HD13 -1.29 0.01 -0.19 -0.04 0.88 -0.64 1n9mA1 ASN 105 H 0.12 0.62 0.24 -0.55 8.53 8.96 1n9mA1 ASN 105 HA 0.20 0.13 0.90 -0.75 4.76 5.23 1n9mA1 ASN 105 HB2 0.09 -0.00 0.21 -0.04 2.88 3.13 1n9mA1 ASN 105 HB3 0.10 0.03 0.03 -0.04 2.79 2.90 1n9mA1 ASN 105 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 1n9mA1 ASN 105 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 1n9mA1 THR 106 H 0.25 0.49 0.34 -0.55 8.28 8.81 1n9mA1 THR 106 HA 0.16 0.25 1.16 -0.75 4.39 5.20 1n9mA1 THR 106 HB 0.27 0.05 -0.04 -0.04 4.32 4.56 1n9mA1 THR 106 HG23 0.34 -0.00 -0.45 -0.04 1.22 1.07 1n9mA1 GLN 107 H 0.08 0.66 0.46 -0.55 8.47 9.12 1n9mA1 GLN 107 HA -0.04 0.17 0.93 -0.75 4.36 4.65 1n9mA1 GLN 107 HB2 -0.04 -0.02 0.17 -0.04 2.15 2.22 1n9mA1 GLN 107 HB3 -0.14 0.06 0.21 -0.04 2.02 2.11 1n9mA1 GLN 107 HG2 -0.03 0.05 0.13 -0.04 2.40 2.51 1n9mA1 GLN 107 HG3 0.01 -0.07 -0.23 -0.04 2.39 2.06 1n9mA1 GLN 107 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 1n9mA1 GLN 107 HE22 -0.10 0.02 -0.00 -0.04 7.69 7.57 1n9mA1 TRP 108 H -0.58 0.56 0.36 -0.55 7.97 7.75 1n9mA1 TRP 108 HA -0.34 0.30 1.23 -0.75 4.62 5.06 1n9mA1 TRP 108 HB2 -0.91 0.06 -0.05 -0.04 3.23 2.30 1n9mA1 TRP 108 HB3 -0.97 -0.06 -0.17 -0.04 3.23 2.00 1n9mA1 TRP 108 HD1 0.03 -0.05 -0.31 -0.04 7.22 6.85 1n9mA1 TRP 108 HE1 -0.02 0.03 -0.36 -0.04 10.20 9.80 1n9mA1 TRP 108 HE3 -0.31 0.06 -0.57 -0.04 7.59 6.73 1n9mA1 TRP 108 HZ2 -0.10 0.02 -0.14 -0.04 7.44 7.18 1n9mA1 TRP 108 HZ3 -0.16 0.01 -0.34 -0.04 7.13 6.60 1n9mA1 TRP 108 HH2 -0.12 0.04 -0.20 -0.04 7.19 6.88 1n9mA1 LEU 109 H -0.07 0.54 0.37 -0.55 8.37 8.67 1n9mA1 LEU 109 HA 0.04 0.33 1.06 -0.75 4.35 5.02 1n9mA1 LEU 109 HB2 -0.05 -0.06 0.19 -0.04 1.64 1.68 1n9mA1 LEU 109 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.60 1n9mA1 LEU 109 HG -0.07 -0.07 -0.22 -0.04 1.64 1.24 1n9mA1 LEU 109 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1n9mA1 LEU 109 HD23 -0.07 0.03 0.01 -0.04 0.89 0.81 1n9mA1 LEU 110 H 0.19 0.68 0.23 -0.55 8.37 8.94 1n9mA1 LEU 110 HA -0.04 0.23 0.95 -0.75 4.35 4.74 1n9mA1 LEU 110 HB2 -0.21 -0.05 -0.07 -0.04 1.64 1.27 1n9mA1 LEU 110 HB3 0.19 -0.02 0.13 -0.04 1.64 1.90 1n9mA1 LEU 110 HG -0.05 0.00 -0.11 -0.04 1.64 1.44 1n9mA1 LEU 110 HD13 -0.04 0.03 -0.24 -0.04 0.93 0.63 1n9mA1 LEU 110 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.42 1n9mA1 THR 111 H -0.01 0.53 0.34 -0.55 8.28 8.59 1n9mA1 THR 111 HA -0.02 0.31 1.03 -0.75 4.39 4.95 1n9mA1 THR 111 HB -0.01 -0.05 0.15 -0.04 4.32 4.38 1n9mA1 THR 111 HG23 -0.01 0.01 -0.15 -0.04 1.22 1.02 1n9mA1 SER 112 H -0.03 0.77 0.41 -0.55 8.46 9.06 1n9mA1 SER 112 HA 0.02 0.13 1.19 -0.75 4.49 5.06 1n9mA1 SER 112 HB2 -0.05 0.01 0.14 -0.04 3.95 4.01 1n9mA1 SER 112 HB3 -0.02 0.10 0.09 -0.04 3.93 4.07 1n9mA1 GLY 113 H 0.04 0.59 0.33 -0.55 8.43 8.84 1n9mA1 GLY 113 HA2 -0.01 -0.02 0.45 -0.51 4.01 3.92 1n9mA1 GLY 113 HA3 0.00 -0.03 0.35 -0.51 4.01 3.83 1n9mA1 THR 114 H -0.03 0.16 0.21 -0.55 8.28 8.08 1n9mA1 THR 114 HA -0.04 0.19 0.93 -0.75 4.39 4.72 1n9mA1 THR 114 HB -0.07 -0.14 -0.01 -0.04 4.32 4.05 1n9mA1 THR 114 HG23 -0.09 0.12 -0.25 -0.04 1.22 0.96 1n9mA1 THR 115 H -0.03 0.11 0.10 -0.55 8.28 7.92 1n9mA1 THR 115 HA -0.01 0.18 0.79 -0.75 4.39 4.60 1n9mA1 THR 115 HB 0.00 -0.04 0.17 -0.04 4.32 4.42 1n9mA1 THR 115 HG23 -0.01 0.04 0.06 -0.04 1.22 1.27 1n9mA1 GLU 116 H 0.01 0.17 0.15 -0.55 8.60 8.39 1n9mA1 GLU 116 HA 0.02 0.13 0.49 -0.75 4.29 4.17 1n9mA1 GLU 116 HB2 0.03 0.05 -0.08 -0.04 2.09 2.05 1n9mA1 GLU 116 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 1n9mA1 GLU 116 HG2 0.01 0.07 0.06 -0.04 2.34 2.45 1n9mA1 GLU 116 HG3 0.01 0.05 0.15 -0.04 2.34 2.51 1n9mA1 ALA 117 H 0.03 0.08 -0.10 -0.55 8.40 7.87 1n9mA1 ALA 117 HA 0.10 0.11 0.44 -0.75 4.34 4.24 1n9mA1 ALA 117 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1n9mA1 ASN 118 H 0.02 0.15 -0.53 -0.55 8.53 7.61 1n9mA1 ASN 118 HA -0.03 0.21 0.86 -0.75 4.76 5.04 1n9mA1 ASN 118 HB2 -0.06 -0.05 0.05 -0.04 2.88 2.78 1n9mA1 ASN 118 HB3 -0.18 0.04 0.12 -0.04 2.79 2.73 1n9mA1 ASN 118 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1n9mA1 ASN 118 HD22 -0.03 -0.05 0.02 -0.04 7.74 7.64 1n9mA1 ALA 119 H 0.04 0.42 -0.31 -0.55 8.40 8.01 1n9mA1 ALA 119 HA -0.07 0.07 0.39 -0.75 4.34 3.98 1n9mA1 ALA 119 HB3 0.03 0.01 0.09 -0.04 1.41 1.51 1n9mA1 TRP 120 H 0.27 0.15 -0.27 -0.55 7.97 7.58 1n9mA1 TRP 120 HA -0.01 0.08 0.50 -0.75 4.62 4.43 1n9mA1 TRP 120 HB2 -0.01 0.01 0.09 -0.04 3.23 3.28 1n9mA1 TRP 120 HB3 -0.01 -0.01 0.09 -0.04 3.23 3.26 1n9mA1 TRP 120 HD1 -0.00 0.11 0.04 -0.04 7.22 7.32 1n9mA1 TRP 120 HE1 -0.00 0.02 0.04 -0.04 10.20 10.22 1n9mA1 TRP 120 HE3 -0.01 -0.00 -0.19 -0.04 7.59 7.35 1n9mA1 TRP 120 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 1n9mA1 TRP 120 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 1n9mA1 TRP 120 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.12 1n9mA1 LYS 121 H -0.94 0.37 -0.36 -0.55 8.42 6.93 1n9mA1 LYS 121 HA -0.40 0.24 1.00 -0.75 4.32 4.41 1n9mA1 LYS 121 HB2 -0.59 -0.01 0.19 -0.04 1.87 1.41 1n9mA1 LYS 121 HB3 -1.86 -0.03 0.01 -0.04 1.79 -0.13 1n9mA1 LYS 121 HG2 -1.38 -0.02 0.05 -0.04 1.46 0.07 1n9mA1 LYS 121 HG3 -0.56 0.06 -0.02 -0.04 1.46 0.90 1n9mA1 LYS 121 HD2 -0.42 -0.01 0.03 -0.04 1.69 1.25 1n9mA1 LYS 121 HD3 -0.90 -0.02 0.01 -0.04 1.68 0.72 1n9mA1 LYS 121 HE2 -0.26 -0.03 0.03 -0.04 2.99 2.69 1n9mA1 LYS 121 HE3 -0.24 0.01 0.02 -0.04 2.99 2.74 1n9mA1 SER 122 H -0.17 0.43 -0.27 -0.55 8.46 7.91 1n9mA1 SER 122 HA -0.13 0.10 0.51 -0.75 4.49 4.21 1n9mA1 SER 122 HB2 -0.06 0.10 0.18 -0.04 3.95 4.14 1n9mA1 SER 122 HB3 -0.09 -0.02 0.17 -0.04 3.93 3.95 1n9mA1 THR 123 H -0.07 0.17 -0.21 -0.55 8.28 7.63 1n9mA1 THR 123 HA -0.02 0.38 1.14 -0.75 4.39 5.14 1n9mA1 THR 123 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 1n9mA1 THR 123 HG23 -0.02 0.00 -0.24 -0.04 1.22 0.92 1n9mA1 LEU 124 H 0.03 0.55 0.35 -0.55 8.37 8.76 1n9mA1 LEU 124 HA -0.01 0.14 0.81 -0.75 4.35 4.53 1n9mA1 LEU 124 HB2 0.21 -0.05 0.12 -0.04 1.64 1.89 1n9mA1 LEU 124 HB3 0.16 0.01 0.05 -0.04 1.64 1.82 1n9mA1 LEU 124 HG -0.00 0.04 -0.05 -0.04 1.64 1.59 1n9mA1 LEU 124 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1n9mA1 LEU 124 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1n9mA1 VAL 125 H -0.16 0.24 0.24 -0.55 8.24 8.01 1n9mA1 VAL 125 HA -0.46 0.33 1.02 -0.75 4.13 4.28 1n9mA1 VAL 125 HB -0.16 0.02 -0.02 -0.04 2.12 1.91 1n9mA1 VAL 125 HG13 -0.15 -0.01 0.05 -0.04 0.97 0.81 1n9mA1 VAL 125 HG23 -0.27 0.03 0.05 -0.04 0.95 0.72 1n9mA1 GLY 126 H -1.46 0.42 0.34 -0.55 8.43 7.19 1n9mA1 GLY 126 HA2 -0.60 0.14 0.56 -0.51 4.01 3.59 1n9mA1 GLY 126 HA3 -1.49 0.01 0.33 -0.51 4.01 2.35 1n9mA1 HIS 127 H -0.62 0.26 0.17 -0.55 8.41 7.68 1n9mA1 HIS 127 HA -0.14 0.16 1.03 -0.75 4.63 4.93 1n9mA1 HIS 127 HB2 -0.00 0.07 0.05 -0.04 3.26 3.34 1n9mA1 HIS 127 HB3 -0.12 0.05 0.05 -0.04 3.20 3.14 1n9mA1 HIS 127 HD2 -0.19 -0.01 -0.07 -0.04 6.97 6.65 1n9mA1 HIS 127 HE1 -0.00 0.01 0.03 -0.04 7.75 7.74 1n9mA1 ASP 128 H 0.39 0.31 0.10 -0.55 8.40 8.65 1n9mA1 ASP 128 HA 0.17 0.14 0.93 -0.75 4.63 5.11 1n9mA1 ASP 128 HB2 0.68 0.01 -0.05 -0.04 2.71 3.30 1n9mA1 ASP 128 HB3 -0.11 0.00 -0.13 -0.04 2.70 2.42 1n9mA1 THR 129 H 0.00 0.12 0.21 -0.55 8.28 8.07 1n9mA1 THR 129 HA 0.19 0.25 1.07 -0.75 4.39 5.14 1n9mA1 THR 129 HB 0.08 -0.06 0.17 -0.04 4.32 4.47 1n9mA1 THR 129 HG23 0.14 0.02 -0.11 -0.04 1.22 1.23 1n9mA1 PHE 130 H 0.41 0.63 0.32 -0.55 8.34 9.15 1n9mA1 PHE 130 HA 0.28 0.34 0.98 -0.75 4.62 5.47 1n9mA1 PHE 130 HB2 0.02 -0.05 0.05 -0.04 3.15 3.13 1n9mA1 PHE 130 HB3 0.42 0.01 -0.12 -0.04 3.06 3.33 1n9mA1 PHE 130 HD2 0.24 0.12 -0.32 -0.04 7.28 7.27 1n9mA1 PHE 130 HE2 0.18 -0.00 -0.28 -0.04 7.38 7.24 1n9mA1 PHE 130 HZ 0.01 -0.01 -0.23 -0.04 7.32 7.04 1n9mA1 THR 131 H 0.48 0.59 0.38 -0.55 8.28 9.18 1n9mA1 THR 131 HA 0.58 0.25 0.82 -0.75 4.39 5.29 1n9mA1 THR 131 HB 0.23 0.06 0.02 -0.04 4.32 4.59 1n9mA1 THR 131 HG23 0.21 0.04 0.01 -0.04 1.22 1.44 1n9mA1 LYS 132 H -0.03 0.23 0.15 -0.55 8.42 8.21 1n9mA1 LYS 132 HA -0.26 0.28 0.75 -0.75 4.32 4.33 1n9mA1 LYS 132 HB2 -0.35 -0.02 0.10 -0.04 1.87 1.57 1n9mA1 LYS 132 HB3 -0.33 -0.01 0.13 -0.04 1.79 1.54 1n9mA1 LYS 132 HG2 -1.42 0.15 -0.09 -0.04 1.46 0.05 1n9mA1 LYS 132 HG3 -2.27 -0.06 -0.15 -0.04 1.46 -1.06 1n9mA1 LYS 132 HD2 -0.45 -0.04 -0.00 -0.04 1.69 1.15 1n9mA1 LYS 132 HD3 -0.53 -0.04 0.03 -0.04 1.68 1.10 1n9mA1 LYS 132 HE2 -0.79 -0.02 -0.20 -0.04 2.99 1.94 1n9mA1 LYS 132 HE3 -0.90 -0.06 -0.15 -0.04 2.99 1.84 1n9mA1 VAL 133 H 0.07 0.03 -0.15 -0.55 8.24 7.63 1n9mA1 VAL 133 HA -0.01 0.15 0.82 -0.75 4.13 4.34 1n9mA1 VAL 133 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 1n9mA1 VAL 133 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 1n9mA1 VAL 133 HG23 -0.00 -0.00 0.01 -0.04 0.95 0.91 1n9mA1 LYS 134 H -0.08 0.31 0.06 -0.55 8.42 8.17 1n9mA1 LYS 134 HA -0.19 0.04 0.13 -0.75 4.32 3.55 1n9mA1 LYS 134 HB2 -0.13 -0.01 -0.06 -0.04 1.87 1.62 1n9mA1 LYS 134 HB3 -0.10 0.04 -0.58 -0.04 1.79 1.10 1n9mA1 LYS 134 HG2 -0.17 0.13 0.10 -0.04 1.46 1.49 1n9mA1 LYS 134 HG3 -0.36 -0.02 0.06 -0.04 1.46 1.10 1n9mA1 LYS 134 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.51 1n9mA1 LYS 134 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.50 1n9mA1 LYS 134 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1n9mA1 LYS 134 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.87