============================================================================= 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 6 1.040 -1.565 3.641 34.076 -99.200 -91.000 TRP6 6 1.020 -2.422 5.763 33.469 -99.200 -91.000 TYR 7 0.840 -5.736 -2.400 30.660 -99.200 -91.000 PHE 14 1.000 3.219 1.397 33.231 -99.200 -91.000 TYR 28 0.840 4.967 -2.979 29.304 -99.200 -91.000 TYR 39 0.840 9.039 -10.493 30.594 -99.200 -91.000 TYR 45 0.840 6.053 10.174 40.916 -99.200 -91.000 TRP 60 1.040 7.849 1.830 32.276 -99.200 -91.000 TRP6 60 1.020 6.413 3.541 31.545 -99.200 -91.000 TRP 64 1.040 11.866 -6.590 27.122 -99.200 -91.000 TRP6 64 1.020 9.548 -6.669 27.558 -99.200 -91.000 TYR 68 0.840 6.341 -18.696 32.955 -99.200 -91.000 HIS 72 0.900 20.124 -13.634 26.399 -99.200 -91.000 TRP 77 1.040 7.501 2.030 27.226 -99.200 -91.000 TRP6 77 1.020 8.289 -0.033 28.050 -99.200 -91.000 TYR 81 0.840 -1.150 11.563 35.256 -99.200 -91.000 TRP 93 1.040 8.296 2.073 22.394 -99.200 -91.000 TRP6 93 1.020 9.439 0.677 20.849 -99.200 -91.000 TRP 105 1.040 25.268 -2.263 11.754 -99.200 -91.000 TRP6 105 1.020 23.357 -2.169 10.362 -99.200 -91.000 HIS 112 0.900 4.427 6.449 17.688 -99.200 -91.000 PHE 115 1.000 1.777 2.586 28.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9mB1 GLY 16 HA2 0.00 0.01 0.15 -0.51 4.01 3.66 1n9mB1 GLY 16 HA3 -0.07 -0.04 0.09 -0.51 4.01 3.48 1n9mB1 ILE 17 H -0.33 0.16 0.05 -0.55 8.25 7.58 1n9mB1 ILE 17 HA -0.02 0.09 0.39 -0.75 4.18 3.88 1n9mB1 ILE 17 HB -0.47 -0.02 0.02 -0.04 1.89 1.38 1n9mB1 ILE 17 HG12 -0.68 -0.01 -0.12 -0.04 1.49 0.64 1n9mB1 ILE 17 HG13 -0.76 0.01 -0.07 -0.04 1.21 0.34 1n9mB1 ILE 17 HG23 -0.38 -0.02 -0.24 -0.04 0.93 0.25 1n9mB1 ILE 17 HD13 -0.47 0.00 -0.10 -0.04 0.88 0.28 1n9mB1 THR 18 H -0.14 0.06 -0.05 -0.55 8.28 7.60 1n9mB1 THR 18 HA -0.13 0.13 0.39 -0.75 4.39 4.03 1n9mB1 THR 18 HB -0.10 0.03 0.12 -0.04 4.32 4.34 1n9mB1 THR 18 HG23 -0.10 0.02 -0.01 -0.04 1.22 1.08 1n9mB1 GLY 19 H -0.13 0.52 0.42 -0.55 8.43 8.70 1n9mB1 GLY 19 HA2 -0.18 -0.05 0.31 -0.51 4.01 3.58 1n9mB1 GLY 19 HA3 -0.29 0.19 0.71 -0.51 4.01 4.11 1n9mB1 THR 20 H -0.36 0.17 0.17 -0.55 8.28 7.72 1n9mB1 THR 20 HA -0.26 0.23 1.05 -0.75 4.39 4.65 1n9mB1 THR 20 HB -0.21 0.02 0.15 -0.04 4.32 4.24 1n9mB1 THR 20 HG23 -0.33 -0.00 -0.14 -0.04 1.22 0.70 1n9mB1 TRP 21 H -0.13 0.62 0.34 -0.55 7.97 8.25 1n9mB1 TRP 21 HA -0.13 0.29 0.92 -0.75 4.62 4.94 1n9mB1 TRP 21 HB2 0.00 -0.05 -0.00 -0.04 3.23 3.15 1n9mB1 TRP 21 HB3 0.23 -0.06 -0.10 -0.04 3.23 3.25 1n9mB1 TRP 21 HD1 -0.65 0.15 -0.16 -0.04 7.22 6.52 1n9mB1 TRP 21 HE1 -0.34 0.43 -0.18 -0.04 10.20 10.07 1n9mB1 TRP 21 HE3 0.19 -0.08 -0.61 -0.04 7.59 7.05 1n9mB1 TRP 21 HZ2 -0.03 0.16 -0.11 -0.04 7.44 7.43 1n9mB1 TRP 21 HZ3 0.14 0.07 -0.45 -0.04 7.13 6.86 1n9mB1 TRP 21 HH2 0.36 -0.02 -0.27 -0.04 7.19 7.22 1n9mB1 TYR 22 H 0.43 0.64 0.41 -0.55 8.29 9.21 1n9mB1 TYR 22 HA 0.22 0.32 0.92 -0.75 4.56 5.27 1n9mB1 TYR 22 HB2 0.11 -0.05 0.07 -0.04 3.06 3.14 1n9mB1 TYR 22 HB3 0.08 0.04 0.10 -0.04 2.98 3.16 1n9mB1 TYR 22 HD2 0.05 0.09 -0.01 -0.04 7.15 7.24 1n9mB1 TYR 22 HE2 -0.02 0.06 -0.07 -0.04 6.85 6.78 1n9mB1 ASN 23 H 0.13 0.14 0.17 -0.55 8.53 8.43 1n9mB1 ASN 23 HA -0.11 0.47 1.06 -0.75 4.76 5.42 1n9mB1 ASN 23 HB2 -0.46 -0.03 0.13 -0.04 2.88 2.48 1n9mB1 ASN 23 HB3 -1.16 0.05 -0.16 -0.04 2.79 1.48 1n9mB1 ASN 23 HD21 0.22 0.03 -0.10 -0.04 7.03 7.13 1n9mB1 ASN 23 HD22 -0.07 0.06 -0.13 -0.04 7.74 7.57 1n9mB1 GLN 24 H -0.04 0.18 0.25 -0.55 8.47 8.31 1n9mB1 GLN 24 HA 0.04 0.16 0.44 -0.75 4.36 4.24 1n9mB1 GLN 24 HB2 0.04 0.05 0.19 -0.04 2.15 2.39 1n9mB1 GLN 24 HB3 0.04 0.03 0.20 -0.04 2.02 2.25 1n9mB1 GLN 24 HG2 0.04 0.04 -0.21 -0.04 2.40 2.22 1n9mB1 GLN 24 HG3 0.04 0.05 0.06 -0.04 2.39 2.50 1n9mB1 GLN 24 HE21 0.14 -0.03 0.11 -0.04 6.97 7.15 1n9mB1 GLN 24 HE22 0.07 0.04 0.01 -0.04 7.69 7.77 1n9mB1 LEU 25 H 0.03 -0.07 -0.49 -0.55 8.37 7.28 1n9mB1 LEU 25 HA 0.04 0.27 0.80 -0.75 4.35 4.71 1n9mB1 LEU 25 HB2 0.08 -0.10 -0.01 -0.04 1.64 1.57 1n9mB1 LEU 25 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 1n9mB1 LEU 25 HG 0.07 -0.02 -0.12 -0.04 1.64 1.53 1n9mB1 LEU 25 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 1n9mB1 LEU 25 HD23 0.04 0.03 0.00 -0.04 0.89 0.92 1n9mB1 GLY 26 H 0.06 0.42 -0.13 -0.55 8.43 8.24 1n9mB1 GLY 26 HA2 0.07 0.09 0.29 -0.51 4.01 3.95 1n9mB1 GLY 26 HA3 0.06 0.12 0.43 -0.51 4.01 4.10 1n9mB1 ALA 27 H 0.10 -0.14 -0.22 -0.55 8.40 7.59 1n9mB1 ALA 27 HA 0.07 0.23 0.57 -0.75 4.34 4.46 1n9mB1 ALA 27 HB3 0.02 -0.04 -0.02 -0.04 1.41 1.33 1n9mB1 THR 28 H -0.07 0.43 0.28 -0.55 8.28 8.37 1n9mB1 THR 28 HA -0.06 0.31 0.99 -0.75 4.39 4.88 1n9mB1 THR 28 HB 0.00 -0.09 0.17 -0.04 4.32 4.35 1n9mB1 THR 28 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.98 1n9mB1 PHE 29 H -0.07 0.87 0.25 -0.55 8.34 8.84 1n9mB1 PHE 29 HA -0.31 0.16 0.88 -0.75 4.62 4.59 1n9mB1 PHE 29 HB2 -0.24 -0.07 -0.19 -0.04 3.15 2.61 1n9mB1 PHE 29 HB3 -0.11 0.01 0.02 -0.04 3.06 2.93 1n9mB1 PHE 29 HD2 -0.69 0.03 -0.19 -0.04 7.28 6.40 1n9mB1 PHE 29 HE2 -1.37 -0.01 -0.29 -0.04 7.38 5.68 1n9mB1 PHE 29 HZ -2.06 -0.02 -0.28 -0.04 7.32 4.92 1n9mB1 ILE 30 H -0.09 0.66 0.30 -0.55 8.25 8.57 1n9mB1 ILE 30 HA -0.27 0.22 0.95 -0.75 4.18 4.32 1n9mB1 ILE 30 HB -0.10 -0.08 0.25 -0.04 1.89 1.92 1n9mB1 ILE 30 HG12 -0.14 0.02 -0.15 -0.04 1.49 1.19 1n9mB1 ILE 30 HG13 -0.09 0.03 -0.17 -0.04 1.21 0.94 1n9mB1 ILE 30 HG23 -0.12 0.00 -0.09 -0.04 0.93 0.68 1n9mB1 ILE 30 HD13 -0.05 -0.00 -0.06 -0.04 0.88 0.73 1n9mB1 VAL 31 H -0.33 0.52 0.31 -0.55 8.24 8.18 1n9mB1 VAL 31 HA -0.29 0.27 0.94 -0.75 4.13 4.30 1n9mB1 VAL 31 HB -1.16 -0.03 -0.45 -0.04 2.12 0.43 1n9mB1 VAL 31 HG13 -0.65 0.03 -0.12 -0.04 0.97 0.18 1n9mB1 VAL 31 HG23 -0.39 -0.02 -0.25 -0.04 0.95 0.25 1n9mB1 THR 32 H -0.17 0.49 0.33 -0.55 8.28 8.38 1n9mB1 THR 32 HA -0.14 0.10 0.93 -0.75 4.39 4.52 1n9mB1 THR 32 HB -0.08 -0.02 0.11 -0.04 4.32 4.29 1n9mB1 THR 32 HG23 -0.06 0.00 -0.15 -0.04 1.22 0.97 1n9mB1 ALA 33 H -0.15 0.15 0.11 -0.55 8.40 7.98 1n9mB1 ALA 33 HA -0.09 0.34 1.06 -0.75 4.34 4.90 1n9mB1 ALA 33 HB3 -0.52 -0.00 0.00 -0.04 1.41 0.84 1n9mB1 GLY 34 H 0.12 0.71 0.31 -0.55 8.43 9.02 1n9mB1 GLY 34 HA2 0.03 0.16 0.64 -0.51 4.01 4.33 1n9mB1 GLY 34 HA3 0.05 -0.02 0.36 -0.51 4.01 3.89 1n9mB1 ALA 35 H 0.03 0.18 0.17 -0.55 8.40 8.23 1n9mB1 ALA 35 HA 0.08 0.17 0.32 -0.75 4.34 4.15 1n9mB1 ALA 35 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 1n9mB1 ASP 36 H 0.03 -0.07 -0.74 -0.55 8.40 7.06 1n9mB1 ASP 36 HA -0.04 0.21 0.73 -0.75 4.63 4.78 1n9mB1 ASP 36 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.68 1n9mB1 ASP 36 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 1n9mB1 GLY 37 H -0.04 0.30 0.04 -0.55 8.43 8.19 1n9mB1 GLY 37 HA2 -0.84 0.09 0.35 -0.51 4.01 3.10 1n9mB1 GLY 37 HA3 -0.25 0.21 0.96 -0.51 4.01 4.43 1n9mB1 ALA 38 H 0.07 -0.11 0.11 -0.55 8.40 7.92 1n9mB1 ALA 38 HA 0.08 0.32 0.92 -0.75 4.34 4.90 1n9mB1 ALA 38 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1n9mB1 LEU 39 H 0.09 0.59 0.29 -0.55 8.37 8.79 1n9mB1 LEU 39 HA -0.03 0.31 0.78 -0.75 4.35 4.66 1n9mB1 LEU 39 HB2 0.11 -0.02 -0.27 -0.04 1.64 1.42 1n9mB1 LEU 39 HB3 0.01 -0.03 -0.16 -0.04 1.64 1.41 1n9mB1 LEU 39 HG -0.16 0.00 -0.21 -0.04 1.64 1.23 1n9mB1 LEU 39 HD13 -0.07 0.02 -0.27 -0.04 0.93 0.57 1n9mB1 LEU 39 HD23 0.14 0.01 -0.26 -0.04 0.89 0.73 1n9mB1 THR 40 H -0.08 0.35 0.28 -0.55 8.28 8.28 1n9mB1 THR 40 HA -0.02 0.25 0.95 -0.75 4.39 4.82 1n9mB1 THR 40 HB -0.04 -0.05 0.06 -0.04 4.32 4.25 1n9mB1 THR 40 HG23 -0.02 0.02 0.07 -0.04 1.22 1.25 1n9mB1 GLY 41 H -0.03 0.45 0.35 -0.55 8.43 8.66 1n9mB1 GLY 41 HA2 -0.07 -0.03 0.34 -0.51 4.01 3.74 1n9mB1 GLY 41 HA3 -0.13 0.34 0.86 -0.51 4.01 4.58 1n9mB1 THR 42 H -0.06 0.54 0.39 -0.55 8.28 8.60 1n9mB1 THR 42 HA 0.06 0.30 1.16 -0.75 4.39 5.16 1n9mB1 THR 42 HB 0.06 0.00 0.07 -0.04 4.32 4.41 1n9mB1 THR 42 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 1n9mB1 TYR 43 H 0.21 0.62 0.33 -0.55 8.29 8.90 1n9mB1 TYR 43 HA 0.12 0.26 1.01 -0.75 4.56 5.19 1n9mB1 TYR 43 HB2 0.00 -0.01 -0.14 -0.04 3.06 2.87 1n9mB1 TYR 43 HB3 0.03 -0.02 -0.05 -0.04 2.98 2.90 1n9mB1 TYR 43 HD2 0.03 -0.02 -0.32 -0.04 7.15 6.80 1n9mB1 TYR 43 HE2 -0.08 -0.03 -0.24 -0.04 6.85 6.45 1n9mB1 GLU 44 H -0.15 0.50 0.22 -0.55 8.60 8.62 1n9mB1 GLU 44 HA 0.42 0.25 0.82 -0.75 4.29 5.02 1n9mB1 GLU 44 HB2 0.15 -0.03 -0.17 -0.04 2.09 1.99 1n9mB1 GLU 44 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 1n9mB1 GLU 44 HG2 0.12 -0.02 -0.35 -0.04 2.34 2.05 1n9mB1 GLU 44 HG3 0.18 0.14 -0.13 -0.04 2.34 2.50 1n9mB1 SER 45 H 0.46 0.24 0.00 -0.55 8.46 8.62 1n9mB1 SER 45 HA 0.27 0.03 0.73 -0.75 4.49 4.76 1n9mB1 SER 45 HB2 0.46 -0.04 -0.08 -0.04 3.95 4.25 1n9mB1 SER 45 HB3 0.07 0.08 -0.04 -0.04 3.93 4.00 1n9mB1 ALA 46 H 0.10 0.09 0.04 -0.55 8.40 8.09 1n9mB1 ALA 46 HA 0.05 0.17 0.70 -0.75 4.34 4.51 1n9mB1 ALA 46 HB3 0.05 0.08 0.05 -0.04 1.41 1.55 1n9mB1 VAL 47 H 0.01 -0.01 -0.07 -0.55 8.24 7.62 1n9mB1 VAL 47 HA -0.03 0.24 0.78 -0.75 4.13 4.36 1n9mB1 VAL 47 HB -0.05 -0.03 0.08 -0.04 2.12 2.08 1n9mB1 VAL 47 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1n9mB1 VAL 47 HG23 -0.05 -0.03 -0.11 -0.04 0.95 0.72 1n9mB1 GLY 48 H -0.08 0.12 0.09 -0.55 8.43 8.02 1n9mB1 GLY 48 HA2 -0.13 0.03 0.27 -0.51 4.01 3.66 1n9mB1 GLY 48 HA3 -0.24 0.06 0.31 -0.51 4.01 3.63 1n9mB1 ASN 49 H -0.25 0.13 0.04 -0.55 8.53 7.91 1n9mB1 ASN 49 HA -0.08 0.11 0.47 -0.75 4.76 4.52 1n9mB1 ASN 49 HB2 -0.10 -0.02 0.09 -0.04 2.88 2.81 1n9mB1 ASN 49 HB3 -0.16 -0.01 0.21 -0.04 2.79 2.79 1n9mB1 ASN 49 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.98 1n9mB1 ASN 49 HD22 -0.06 0.04 0.08 -0.04 7.74 7.75 1n9mB1 ALA 50 H -0.04 0.55 0.04 -0.55 8.40 8.39 1n9mB1 ALA 50 HA 0.18 0.05 0.65 -0.75 4.34 4.46 1n9mB1 ALA 50 HB3 -0.17 0.03 -0.30 -0.04 1.41 0.93 1n9mB1 GLU 51 H 0.43 0.24 0.07 -0.55 8.60 8.79 1n9mB1 GLU 51 HA 0.12 0.16 0.51 -0.75 4.29 4.32 1n9mB1 GLU 51 HB2 -0.06 -0.03 0.04 -0.04 2.09 2.00 1n9mB1 GLU 51 HB3 0.03 0.12 -0.09 -0.04 1.99 2.00 1n9mB1 GLU 51 HG2 0.11 -0.07 -0.18 -0.04 2.34 2.17 1n9mB1 GLU 51 HG3 -0.00 -0.05 -0.16 -0.04 2.34 2.09 1n9mB1 SER 52 H 0.05 0.12 0.10 -0.55 8.46 8.19 1n9mB1 SER 52 HA 0.04 0.03 0.31 -0.75 4.49 4.11 1n9mB1 SER 52 HB2 -0.19 -0.01 -0.04 -0.04 3.95 3.67 1n9mB1 SER 52 HB3 0.07 0.18 0.03 -0.04 3.93 4.17 1n9mB1 ARG 53 H 0.03 0.07 0.19 -0.55 8.46 8.20 1n9mB1 ARG 53 HA 0.18 0.24 0.57 -0.75 4.34 4.58 1n9mB1 ARG 53 HB2 0.03 -0.04 0.10 -0.04 1.90 1.94 1n9mB1 ARG 53 HB3 0.05 0.03 -0.05 -0.04 1.80 1.78 1n9mB1 ARG 53 HG2 0.07 0.04 -0.16 -0.04 1.67 1.58 1n9mB1 ARG 53 HG3 0.06 -0.07 -0.11 -0.04 1.67 1.51 1n9mB1 ARG 53 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1n9mB1 ARG 53 HD3 0.02 0.01 -0.06 -0.04 3.22 3.15 1n9mB1 TYR 54 H 0.27 0.48 0.36 -0.55 8.29 8.85 1n9mB1 TYR 54 HA 0.04 0.11 0.88 -0.75 4.56 4.84 1n9mB1 TYR 54 HB2 -0.05 -0.00 0.10 -0.04 3.06 3.07 1n9mB1 TYR 54 HB3 -0.16 0.10 0.08 -0.04 2.98 2.96 1n9mB1 TYR 54 HD2 0.19 0.15 -0.04 -0.04 7.15 7.41 1n9mB1 TYR 54 HE2 0.29 -0.00 -0.36 -0.04 6.85 6.74 1n9mB1 VAL 55 H 0.07 0.16 0.28 -0.55 8.24 8.20 1n9mB1 VAL 55 HA 0.04 0.18 0.80 -0.75 4.13 4.39 1n9mB1 VAL 55 HB 0.02 -0.02 0.27 -0.04 2.12 2.35 1n9mB1 VAL 55 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.93 1n9mB1 VAL 55 HG23 0.01 -0.00 0.12 -0.04 0.95 1.04 1n9mB1 LEU 56 H 0.03 0.55 0.37 -0.55 8.37 8.77 1n9mB1 LEU 56 HA 0.06 0.33 0.97 -0.75 4.35 4.95 1n9mB1 LEU 56 HB2 0.21 -0.01 -0.02 -0.04 1.64 1.77 1n9mB1 LEU 56 HB3 0.10 -0.02 -0.18 -0.04 1.64 1.50 1n9mB1 LEU 56 HG -0.00 -0.04 -0.25 -0.04 1.64 1.31 1n9mB1 LEU 56 HD13 -0.12 -0.01 -0.52 -0.04 0.93 0.25 1n9mB1 LEU 56 HD23 0.04 -0.00 -0.44 -0.04 0.89 0.44 1n9mB1 THR 57 H 0.12 0.38 0.32 -0.55 8.28 8.56 1n9mB1 THR 57 HA 0.06 0.24 0.65 -0.75 4.39 4.59 1n9mB1 THR 57 HB 0.04 0.03 -0.07 -0.04 4.32 4.28 1n9mB1 THR 57 HG23 0.05 -0.01 0.00 -0.04 1.22 1.23 1n9mB1 GLY 58 H 0.10 0.53 0.36 -0.55 8.43 8.87 1n9mB1 GLY 58 HA2 0.14 0.05 0.53 -0.51 4.01 4.21 1n9mB1 GLY 58 HA3 0.24 0.25 0.67 -0.51 4.01 4.66 1n9mB1 ARG 59 H 0.17 0.44 0.36 -0.55 8.46 8.88 1n9mB1 ARG 59 HA 0.12 0.32 1.03 -0.75 4.34 5.06 1n9mB1 ARG 59 HB2 0.07 -0.07 0.04 -0.04 1.90 1.90 1n9mB1 ARG 59 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 1n9mB1 ARG 59 HG2 0.07 -0.14 -0.47 -0.04 1.67 1.09 1n9mB1 ARG 59 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 1n9mB1 ARG 59 HD2 0.04 0.12 0.08 -0.04 3.22 3.42 1n9mB1 ARG 59 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.09 1n9mB1 TYR 60 H 0.01 0.51 0.30 -0.55 8.29 8.56 1n9mB1 TYR 60 HA 0.05 0.17 0.84 -0.75 4.56 4.86 1n9mB1 TYR 60 HB2 0.02 0.10 0.07 -0.04 3.06 3.21 1n9mB1 TYR 60 HB3 0.02 -0.06 -0.20 -0.04 2.98 2.69 1n9mB1 TYR 60 HD2 -0.01 0.08 -0.37 -0.04 7.15 6.81 1n9mB1 TYR 60 HE2 -0.03 0.05 -0.11 -0.04 6.85 6.71 1n9mB1 ASP 61 H 0.13 0.63 0.22 -0.55 8.40 8.84 1n9mB1 ASP 61 HA -0.10 0.05 0.63 -0.75 4.63 4.46 1n9mB1 ASP 61 HB2 0.03 0.01 0.13 -0.04 2.71 2.83 1n9mB1 ASP 61 HB3 0.08 -0.02 0.25 -0.04 2.70 2.96 1n9mB1 SER 62 H -0.25 0.19 0.17 -0.55 8.46 8.03 1n9mB1 SER 62 HA -0.03 0.13 0.39 -0.75 4.49 4.24 1n9mB1 SER 62 HB2 -0.07 0.03 0.08 -0.04 3.95 3.96 1n9mB1 SER 62 HB3 -0.44 -0.04 -0.05 -0.04 3.93 3.36 1n9mB1 ALA 63 H -0.02 0.01 -0.32 -0.55 8.40 7.51 1n9mB1 ALA 63 HA 0.03 0.20 0.56 -0.75 4.34 4.37 1n9mB1 ALA 63 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1n9mB1 PRO 64 HA 0.04 -0.03 0.32 -0.51 4.44 4.27 1n9mB1 PRO 64 HB2 0.07 0.15 0.02 -0.04 2.28 2.49 1n9mB1 PRO 64 HB3 0.09 -0.04 0.12 -0.04 2.02 2.15 1n9mB1 PRO 64 HG2 0.07 0.05 -0.08 -0.04 2.03 2.02 1n9mB1 PRO 64 HG3 0.10 0.02 0.00 -0.04 2.03 2.11 1n9mB1 PRO 64 HD2 0.06 0.14 -0.05 -0.04 3.68 3.78 1n9mB1 PRO 64 HD3 0.09 0.26 -0.08 -0.04 3.65 3.87 1n9mB1 ALA 65 H 0.04 0.07 0.17 -0.55 8.40 8.14 1n9mB1 ALA 65 HA 0.03 0.15 0.58 -0.75 4.34 4.33 1n9mB1 ALA 65 HB3 0.03 -0.01 0.14 -0.04 1.41 1.52 1n9mB1 THR 66 H 0.02 0.15 0.13 -0.55 8.28 8.04 1n9mB1 THR 66 HA 0.03 0.27 0.77 -0.75 4.39 4.71 1n9mB1 THR 66 HB 0.02 0.01 0.20 -0.04 4.32 4.52 1n9mB1 THR 66 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1n9mB1 ASP 67 H 0.03 0.07 -0.26 -0.55 8.40 7.69 1n9mB1 ASP 67 HA 0.02 0.25 0.69 -0.75 4.63 4.84 1n9mB1 ASP 67 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1n9mB1 ASP 67 HB3 0.02 -0.01 0.02 -0.04 2.70 2.68 1n9mB1 GLY 68 H 0.03 0.16 -0.27 -0.55 8.43 7.80 1n9mB1 GLY 68 HA2 0.03 0.04 0.22 -0.51 4.01 3.79 1n9mB1 GLY 68 HA3 0.02 0.17 0.69 -0.51 4.01 4.38 1n9mB1 SER 69 H 0.03 -0.13 -0.16 -0.55 8.46 7.66 1n9mB1 SER 69 HA 0.03 0.09 0.48 -0.75 4.49 4.33 1n9mB1 SER 69 HB2 0.04 -0.11 0.07 -0.04 3.95 3.91 1n9mB1 SER 69 HB3 0.04 0.11 0.05 -0.04 3.93 4.09 1n9mB1 GLY 70 H 0.04 0.03 0.13 -0.55 8.43 8.09 1n9mB1 GLY 70 HA2 0.06 0.14 0.56 -0.51 4.01 4.26 1n9mB1 GLY 70 HA3 0.05 0.00 0.29 -0.51 4.01 3.84 1n9mB1 THR 71 H 0.17 0.59 0.30 -0.55 8.28 8.78 1n9mB1 THR 71 HA 0.12 0.10 0.95 -0.75 4.39 4.80 1n9mB1 THR 71 HB 0.27 -0.08 0.25 -0.04 4.32 4.71 1n9mB1 THR 71 HG23 0.19 0.03 -0.02 -0.04 1.22 1.37 1n9mB1 ALA 72 H 0.09 0.11 0.21 -0.55 8.40 8.27 1n9mB1 ALA 72 HA 0.10 0.23 0.66 -0.75 4.34 4.58 1n9mB1 ALA 72 HB3 0.07 -0.00 0.14 -0.04 1.41 1.57 1n9mB1 LEU 73 H 0.12 0.56 0.44 -0.55 8.37 8.95 1n9mB1 LEU 73 HA 0.17 0.16 0.74 -0.75 4.35 4.67 1n9mB1 LEU 73 HB2 0.24 0.01 0.10 -0.04 1.64 1.94 1n9mB1 LEU 73 HB3 0.20 0.03 0.01 -0.04 1.64 1.84 1n9mB1 LEU 73 HG 0.17 0.00 -0.20 -0.04 1.64 1.56 1n9mB1 LEU 73 HD13 0.37 -0.03 -0.42 -0.04 0.93 0.81 1n9mB1 LEU 73 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.70 1n9mB1 GLY 74 H 0.25 0.52 0.37 -0.55 8.43 9.02 1n9mB1 GLY 74 HA2 0.10 0.22 0.62 -0.51 4.01 4.44 1n9mB1 GLY 74 HA3 0.10 0.01 0.49 -0.51 4.01 4.10 1n9mB1 TRP 75 H -0.14 0.50 0.38 -0.55 7.97 8.17 1n9mB1 TRP 75 HA 0.05 0.15 0.68 -0.75 4.62 4.74 1n9mB1 TRP 75 HB2 0.02 0.00 -0.14 -0.04 3.23 3.06 1n9mB1 TRP 75 HB3 0.02 0.05 -0.29 -0.04 3.23 2.97 1n9mB1 TRP 75 HD1 -0.16 0.07 -0.39 -0.04 7.22 6.69 1n9mB1 TRP 75 HE1 -1.76 -0.01 -0.26 -0.04 10.20 8.12 1n9mB1 TRP 75 HE3 -0.05 -0.05 -0.43 -0.04 7.59 7.02 1n9mB1 TRP 75 HZ2 -2.09 -0.02 -0.24 -0.04 7.44 5.04 1n9mB1 TRP 75 HZ3 -0.21 0.01 -0.32 -0.04 7.13 6.57 1n9mB1 TRP 75 HH2 -0.98 0.01 -0.27 -0.04 7.19 5.91 1n9mB1 THR 76 H 0.28 0.43 0.32 -0.55 8.28 8.77 1n9mB1 THR 76 HA 0.06 0.26 1.12 -0.75 4.39 5.07 1n9mB1 THR 76 HB 0.06 0.01 0.15 -0.04 4.32 4.51 1n9mB1 THR 76 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.96 1n9mB1 VAL 77 H -0.05 0.70 0.38 -0.55 8.24 8.72 1n9mB1 VAL 77 HA -0.15 0.33 1.01 -0.75 4.13 4.57 1n9mB1 VAL 77 HB -0.62 -0.09 0.09 -0.04 2.12 1.46 1n9mB1 VAL 77 HG13 -1.45 -0.00 -0.26 -0.04 0.97 -0.78 1n9mB1 VAL 77 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.63 1n9mB1 ALA 78 H -0.18 0.27 0.20 -0.55 8.40 8.15 1n9mB1 ALA 78 HA -0.17 0.18 1.08 -0.75 4.34 4.68 1n9mB1 ALA 78 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 1n9mB1 TRP 79 H 0.13 0.64 0.26 -0.55 7.97 8.46 1n9mB1 TRP 79 HA -0.24 0.15 0.28 -0.75 4.62 4.06 1n9mB1 TRP 79 HB2 -0.10 -0.04 0.14 -0.04 3.23 3.19 1n9mB1 TRP 79 HB3 -0.20 0.05 0.17 -0.04 3.23 3.21 1n9mB1 TRP 79 HD1 -0.14 -0.01 -0.49 -0.04 7.22 6.53 1n9mB1 TRP 79 HE1 -0.28 -0.05 -0.11 -0.04 10.20 9.72 1n9mB1 TRP 79 HE3 -1.38 0.03 -0.10 -0.04 7.59 6.10 1n9mB1 TRP 79 HZ2 -0.15 -0.03 -0.14 -0.04 7.44 7.08 1n9mB1 TRP 79 HZ3 -0.29 -0.00 -0.15 -0.04 7.13 6.65 1n9mB1 TRP 79 HH2 0.11 -0.05 -0.20 -0.04 7.19 7.01 1n9mB1 LYS 80 H 0.19 0.49 -0.13 -0.55 8.42 8.42 1n9mB1 LYS 80 HA 0.23 0.28 1.11 -0.75 4.32 5.18 1n9mB1 LYS 80 HB2 0.09 -0.10 0.09 -0.04 1.87 1.91 1n9mB1 LYS 80 HB3 0.10 -0.03 0.11 -0.04 1.79 1.93 1n9mB1 LYS 80 HG2 0.06 0.04 -0.26 -0.04 1.46 1.26 1n9mB1 LYS 80 HG3 0.06 0.05 0.07 -0.04 1.46 1.60 1n9mB1 LYS 80 HD2 0.07 -0.05 0.01 -0.04 1.69 1.67 1n9mB1 LYS 80 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 1n9mB1 LYS 80 HE2 0.05 0.04 -0.02 -0.04 2.99 3.01 1n9mB1 LYS 80 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1n9mB1 ASN 81 H 0.13 0.53 0.35 -0.55 8.53 9.00 1n9mB1 ASN 81 HA -0.03 0.14 0.65 -0.75 4.76 4.77 1n9mB1 ASN 81 HB2 -0.19 -0.07 0.34 -0.04 2.88 2.93 1n9mB1 ASN 81 HB3 -0.37 0.11 0.05 -0.04 2.79 2.53 1n9mB1 ASN 81 HD21 -0.32 0.40 0.04 -0.04 7.03 7.10 1n9mB1 ASN 81 HD22 -0.96 0.38 -0.09 -0.04 7.74 7.03 1n9mB1 ASN 82 H -0.16 0.18 0.20 -0.55 8.53 8.20 1n9mB1 ASN 82 HA -0.11 0.14 0.56 -0.75 4.76 4.60 1n9mB1 ASN 82 HB2 -0.46 -0.01 0.12 -0.04 2.88 2.49 1n9mB1 ASN 82 HB3 -0.35 0.04 0.11 -0.04 2.79 2.54 1n9mB1 ASN 82 HD21 -0.10 0.01 0.04 -0.04 7.03 6.93 1n9mB1 ASN 82 HD22 -0.20 0.00 0.05 -0.04 7.74 7.55 1n9mB1 TYR 83 H 0.01 0.01 -0.25 -0.55 8.29 7.51 1n9mB1 TYR 83 HA 0.00 0.26 0.95 -0.75 4.56 5.02 1n9mB1 TYR 83 HB2 -0.01 0.05 -0.02 -0.04 3.06 3.05 1n9mB1 TYR 83 HB3 0.01 0.01 0.00 -0.04 2.98 2.96 1n9mB1 TYR 83 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.12 1n9mB1 TYR 83 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 1n9mB1 ARG 84 H 0.11 0.15 -0.02 -0.55 8.46 8.15 1n9mB1 ARG 84 HA 0.08 0.12 0.68 -0.75 4.34 4.47 1n9mB1 ARG 84 HB2 0.15 0.09 -0.60 -0.04 1.90 1.50 1n9mB1 ARG 84 HB3 0.23 -0.06 -0.12 -0.04 1.80 1.81 1n9mB1 ARG 84 HG2 0.10 0.03 -0.24 -0.04 1.67 1.52 1n9mB1 ARG 84 HG3 0.06 0.02 -0.05 -0.04 1.67 1.66 1n9mB1 ARG 84 HD2 0.15 -0.13 -0.31 -0.04 3.22 2.90 1n9mB1 ARG 84 HD3 0.05 -0.01 -0.39 -0.04 3.22 2.83 1n9mB1 ASN 85 H -0.00 0.25 0.12 -0.55 8.53 8.35 1n9mB1 ASN 85 HA 0.06 0.27 0.94 -0.75 4.76 5.28 1n9mB1 ASN 85 HB2 -0.02 0.05 0.02 -0.04 2.88 2.90 1n9mB1 ASN 85 HB3 -0.22 0.02 0.19 -0.04 2.79 2.74 1n9mB1 ASN 85 HD21 0.15 -0.01 0.01 -0.04 7.03 7.14 1n9mB1 ASN 85 HD22 0.08 0.04 0.02 -0.04 7.74 7.83 1n9mB1 ALA 86 H 0.07 0.60 0.23 -0.55 8.40 8.74 1n9mB1 ALA 86 HA -0.09 0.15 0.70 -0.75 4.34 4.35 1n9mB1 ALA 86 HB3 -0.04 0.04 0.14 -0.04 1.41 1.52 1n9mB1 HIS 87 H -0.17 0.04 -0.23 -0.55 8.41 7.50 1n9mB1 HIS 87 HA 0.06 -0.02 0.30 -0.75 4.63 4.22 1n9mB1 HIS 87 HB2 0.01 0.19 0.05 -0.04 3.26 3.47 1n9mB1 HIS 87 HB3 0.02 -0.05 0.21 -0.04 3.20 3.34 1n9mB1 HIS 87 HD2 0.02 0.03 -0.07 -0.04 6.97 6.90 1n9mB1 HIS 87 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1n9mB1 SER 88 H 0.16 0.11 0.06 -0.55 8.46 8.24 1n9mB1 SER 88 HA 0.09 0.21 0.85 -0.75 4.49 4.88 1n9mB1 SER 88 HB2 0.05 0.06 -0.04 -0.04 3.95 3.98 1n9mB1 SER 88 HB3 0.02 0.16 -0.20 -0.04 3.93 3.87 1n9mB1 ALA 89 H 0.10 0.68 0.35 -0.55 8.40 8.99 1n9mB1 ALA 89 HA 0.08 0.11 0.82 -0.75 4.34 4.59 1n9mB1 ALA 89 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1n9mB1 THR 90 H -0.09 0.44 0.34 -0.55 8.28 8.42 1n9mB1 THR 90 HA -0.19 0.33 1.23 -0.75 4.39 5.01 1n9mB1 THR 90 HB -0.45 -0.05 0.07 -0.04 4.32 3.85 1n9mB1 THR 90 HG23 -1.51 -0.01 -0.30 -0.04 1.22 -0.64 1n9mB1 THR 91 H -0.25 0.54 0.36 -0.55 8.28 8.38 1n9mB1 THR 91 HA -0.14 0.26 1.19 -0.75 4.39 4.94 1n9mB1 THR 91 HB -0.08 0.05 0.01 -0.04 4.32 4.25 1n9mB1 THR 91 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 1n9mB1 TRP 92 H -0.22 0.63 0.33 -0.55 7.97 8.17 1n9mB1 TRP 92 HA -0.22 0.24 1.09 -0.75 4.62 4.99 1n9mB1 TRP 92 HB2 -2.25 -0.05 0.04 -0.04 3.23 0.93 1n9mB1 TRP 92 HB3 -0.79 0.03 -0.12 -0.04 3.23 2.32 1n9mB1 TRP 92 HD1 0.17 0.00 -0.22 -0.04 7.22 7.13 1n9mB1 TRP 92 HE1 0.04 -0.05 -0.22 -0.04 10.20 9.93 1n9mB1 TRP 92 HE3 -1.06 0.14 -0.18 -0.04 7.59 6.44 1n9mB1 TRP 92 HZ2 -0.38 -0.02 -0.20 -0.04 7.44 6.80 1n9mB1 TRP 92 HZ3 -0.40 0.02 -0.18 -0.04 7.13 6.52 1n9mB1 TRP 92 HH2 -0.61 0.00 -0.17 -0.04 7.19 6.37 1n9mB1 SER 93 H -0.00 0.65 0.38 -0.55 8.46 8.95 1n9mB1 SER 93 HA 0.01 0.18 1.03 -0.75 4.49 4.96 1n9mB1 SER 93 HB2 -0.02 -0.03 0.00 -0.04 3.95 3.86 1n9mB1 SER 93 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 1n9mB1 GLY 94 H 0.08 0.61 0.34 -0.55 8.43 8.92 1n9mB1 GLY 94 HA2 0.08 0.03 0.53 -0.51 4.01 4.14 1n9mB1 GLY 94 HA3 0.12 0.16 0.53 -0.51 4.01 4.31 1n9mB1 GLN 95 H 0.11 0.49 0.29 -0.55 8.47 8.82 1n9mB1 GLN 95 HA 0.13 0.26 0.85 -0.75 4.36 4.84 1n9mB1 GLN 95 HB2 0.09 -0.03 -0.19 -0.04 2.15 1.98 1n9mB1 GLN 95 HB3 0.08 0.02 -0.25 -0.04 2.02 1.83 1n9mB1 GLN 95 HG2 0.07 0.01 0.02 -0.04 2.40 2.45 1n9mB1 GLN 95 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.28 1n9mB1 GLN 95 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 1n9mB1 GLN 95 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 1n9mB1 TYR 96 H 0.21 0.55 0.26 -0.55 8.29 8.76 1n9mB1 TYR 96 HA 0.00 0.22 0.90 -0.75 4.56 4.92 1n9mB1 TYR 96 HB2 -0.07 -0.00 0.04 -0.04 3.06 2.98 1n9mB1 TYR 96 HB3 0.03 0.00 0.19 -0.04 2.98 3.16 1n9mB1 TYR 96 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.93 1n9mB1 TYR 96 HE2 0.30 0.04 -0.17 -0.04 6.85 6.97 1n9mB1 VAL 97 H -0.26 0.73 0.34 -0.55 8.24 8.51 1n9mB1 VAL 97 HA -0.15 0.10 0.99 -0.75 4.13 4.32 1n9mB1 VAL 97 HB -0.07 -0.01 0.21 -0.04 2.12 2.20 1n9mB1 VAL 97 HG13 -0.04 0.05 -0.05 -0.04 0.97 0.90 1n9mB1 VAL 97 HG23 -0.00 -0.00 -0.13 -0.04 0.95 0.77 1n9mB1 GLY 98 H -0.18 0.12 0.05 -0.55 8.43 7.87 1n9mB1 GLY 98 HA2 -0.27 0.09 0.37 -0.51 4.01 3.69 1n9mB1 GLY 98 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1n9mB1 GLY 99 H 0.05 0.16 0.13 -0.55 8.43 8.22 1n9mB1 GLY 99 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1n9mB1 GLY 99 HA3 0.01 0.25 0.89 -0.51 4.01 4.65 1n9mB1 ALA 100 H 0.02 0.16 0.12 -0.55 8.40 8.15 1n9mB1 ALA 100 HA 0.02 0.10 0.42 -0.75 4.34 4.12 1n9mB1 ALA 100 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1n9mB1 GLU 101 H 0.02 0.06 -0.40 -0.55 8.60 7.73 1n9mB1 GLU 101 HA 0.03 0.23 0.93 -0.75 4.29 4.72 1n9mB1 GLU 101 HB2 0.03 -0.02 -0.08 -0.04 2.09 1.98 1n9mB1 GLU 101 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 1n9mB1 GLU 101 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.30 1n9mB1 GLU 101 HG3 0.07 0.04 -0.05 -0.04 2.34 2.36 1n9mB1 ALA 102 H 0.05 0.16 -0.18 -0.55 8.40 7.89 1n9mB1 ALA 102 HA 0.01 0.22 0.26 -0.75 4.34 4.08 1n9mB1 ALA 102 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 1n9mB1 ARG 103 H -0.00 0.48 0.34 -0.55 8.46 8.72 1n9mB1 ARG 103 HA 0.38 0.31 0.92 -0.75 4.34 5.20 1n9mB1 ARG 103 HB2 0.07 -0.07 0.07 -0.04 1.90 1.94 1n9mB1 ARG 103 HB3 0.15 -0.06 0.04 -0.04 1.80 1.90 1n9mB1 ARG 103 HG2 0.17 0.10 -0.12 -0.04 1.67 1.78 1n9mB1 ARG 103 HG3 0.10 0.23 -0.26 -0.04 1.67 1.70 1n9mB1 ARG 103 HD2 0.09 -0.07 -0.04 -0.04 3.22 3.15 1n9mB1 ARG 103 HD3 0.11 -0.05 -0.07 -0.04 3.22 3.17 1n9mB1 ILE 104 H 0.22 0.47 0.25 -0.55 8.25 8.64 1n9mB1 ILE 104 HA 0.05 0.24 0.82 -0.75 4.18 4.53 1n9mB1 ILE 104 HB -0.18 -0.07 0.04 -0.04 1.89 1.64 1n9mB1 ILE 104 HG12 -0.07 -0.03 -0.08 -0.04 1.49 1.27 1n9mB1 ILE 104 HG13 -0.53 0.01 -0.47 -0.04 1.21 0.18 1n9mB1 ILE 104 HG23 0.08 -0.01 -0.35 -0.04 0.93 0.61 1n9mB1 ILE 104 HD13 -1.27 0.00 -0.20 -0.04 0.88 -0.63 1n9mB1 ASN 105 H 0.12 0.56 0.22 -0.55 8.53 8.88 1n9mB1 ASN 105 HA 0.20 0.13 0.98 -0.75 4.76 5.33 1n9mB1 ASN 105 HB2 0.09 -0.00 0.19 -0.04 2.88 3.11 1n9mB1 ASN 105 HB3 0.10 0.03 0.05 -0.04 2.79 2.94 1n9mB1 ASN 105 HD21 0.05 0.03 -0.04 -0.04 7.03 7.04 1n9mB1 ASN 105 HD22 0.05 -0.00 0.00 -0.04 7.74 7.75 1n9mB1 THR 106 H 0.26 0.53 0.36 -0.55 8.28 8.87 1n9mB1 THR 106 HA 0.16 0.27 1.19 -0.75 4.39 5.25 1n9mB1 THR 106 HB 0.29 0.06 -0.03 -0.04 4.32 4.60 1n9mB1 THR 106 HG23 0.28 -0.01 -0.47 -0.04 1.22 0.99 1n9mB1 GLN 107 H 0.08 0.64 0.46 -0.55 8.47 9.11 1n9mB1 GLN 107 HA -0.06 0.17 0.90 -0.75 4.36 4.61 1n9mB1 GLN 107 HB2 -0.04 -0.02 0.16 -0.04 2.15 2.21 1n9mB1 GLN 107 HB3 -0.13 0.06 0.22 -0.04 2.02 2.12 1n9mB1 GLN 107 HG2 -0.03 0.05 0.10 -0.04 2.40 2.48 1n9mB1 GLN 107 HG3 0.00 -0.06 -0.20 -0.04 2.39 2.10 1n9mB1 GLN 107 HE21 -0.08 -0.02 -0.01 -0.04 6.97 6.82 1n9mB1 GLN 107 HE22 -0.10 0.02 -0.00 -0.04 7.69 7.56 1n9mB1 TRP 108 H -0.55 0.54 0.36 -0.55 7.97 7.77 1n9mB1 TRP 108 HA -0.32 0.30 1.15 -0.75 4.62 4.99 1n9mB1 TRP 108 HB2 -0.89 0.04 -0.07 -0.04 3.23 2.27 1n9mB1 TRP 108 HB3 -0.91 -0.03 -0.19 -0.04 3.23 2.06 1n9mB1 TRP 108 HD1 0.05 -0.04 -0.34 -0.04 7.22 6.85 1n9mB1 TRP 108 HE1 -0.01 0.04 -0.38 -0.04 10.20 9.80 1n9mB1 TRP 108 HE3 -0.31 0.07 -0.62 -0.04 7.59 6.69 1n9mB1 TRP 108 HZ2 -0.10 0.03 -0.13 -0.04 7.44 7.19 1n9mB1 TRP 108 HZ3 -0.17 0.02 -0.33 -0.04 7.13 6.62 1n9mB1 TRP 108 HH2 -0.12 0.05 -0.20 -0.04 7.19 6.88 1n9mB1 LEU 109 H -0.04 0.46 0.34 -0.55 8.37 8.58 1n9mB1 LEU 109 HA 0.04 0.31 0.96 -0.75 4.35 4.90 1n9mB1 LEU 109 HB2 -0.05 -0.06 0.22 -0.04 1.64 1.71 1n9mB1 LEU 109 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 1n9mB1 LEU 109 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 1n9mB1 LEU 109 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 1n9mB1 LEU 109 HD23 -0.07 0.03 -0.01 -0.04 0.89 0.80 1n9mB1 LEU 110 H 0.18 0.70 0.26 -0.55 8.37 8.96 1n9mB1 LEU 110 HA -0.04 0.24 0.96 -0.75 4.35 4.75 1n9mB1 LEU 110 HB2 -0.20 -0.05 -0.07 -0.04 1.64 1.27 1n9mB1 LEU 110 HB3 0.19 -0.02 0.14 -0.04 1.64 1.91 1n9mB1 LEU 110 HG -0.06 0.00 -0.09 -0.04 1.64 1.45 1n9mB1 LEU 110 HD13 -0.07 0.03 -0.26 -0.04 0.93 0.59 1n9mB1 LEU 110 HD23 -0.32 -0.01 -0.11 -0.04 0.89 0.41 1n9mB1 THR 111 H -0.01 0.51 0.33 -0.55 8.28 8.56 1n9mB1 THR 111 HA -0.02 0.38 1.06 -0.75 4.39 5.06 1n9mB1 THR 111 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 1n9mB1 THR 111 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1n9mB1 SER 112 H -0.03 0.61 0.36 -0.55 8.46 8.85 1n9mB1 SER 112 HA 0.02 0.09 1.14 -0.75 4.49 4.99 1n9mB1 SER 112 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.97 1n9mB1 SER 112 HB3 -0.01 0.13 0.13 -0.04 3.93 4.14 1n9mB1 GLY 113 H 0.04 0.54 0.30 -0.55 8.43 8.77 1n9mB1 GLY 113 HA2 -0.01 0.00 0.59 -0.51 4.01 4.09 1n9mB1 GLY 113 HA3 0.00 -0.03 0.36 -0.51 4.01 3.83 1n9mB1 THR 114 H -0.02 0.19 0.21 -0.55 8.28 8.12 1n9mB1 THR 114 HA -0.04 0.16 0.82 -0.75 4.39 4.59 1n9mB1 THR 114 HB -0.07 -0.15 -0.01 -0.04 4.32 4.06 1n9mB1 THR 114 HG23 -0.09 0.10 -0.27 -0.04 1.22 0.92 1n9mB1 THR 115 H -0.02 0.12 0.11 -0.55 8.28 7.94 1n9mB1 THR 115 HA -0.01 0.16 0.61 -0.75 4.39 4.40 1n9mB1 THR 115 HB 0.01 -0.05 0.16 -0.04 4.32 4.39 1n9mB1 THR 115 HG23 -0.01 0.05 0.07 -0.04 1.22 1.29 1n9mB1 GLU 116 H 0.01 0.17 0.16 -0.55 8.60 8.40 1n9mB1 GLU 116 HA 0.02 0.16 0.46 -0.75 4.29 4.18 1n9mB1 GLU 116 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 1n9mB1 GLU 116 HB3 0.02 0.06 0.12 -0.04 1.99 2.14 1n9mB1 GLU 116 HG2 0.02 -0.09 0.16 -0.04 2.34 2.39 1n9mB1 GLU 116 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 1n9mB1 ALA 117 H 0.04 0.05 -0.17 -0.55 8.40 7.76 1n9mB1 ALA 117 HA 0.10 0.13 0.45 -0.75 4.34 4.26 1n9mB1 ALA 117 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 1n9mB1 ASN 118 H 0.02 0.17 -0.45 -0.55 8.53 7.73 1n9mB1 ASN 118 HA 0.01 0.22 0.92 -0.75 4.76 5.15 1n9mB1 ASN 118 HB2 -0.07 -0.03 0.04 -0.04 2.88 2.78 1n9mB1 ASN 118 HB3 -0.20 0.04 0.13 -0.04 2.79 2.72 1n9mB1 ASN 118 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.00 1n9mB1 ASN 118 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 1n9mB1 ALA 119 H 0.06 0.43 -0.39 -0.55 8.40 7.96 1n9mB1 ALA 119 HA -0.06 0.08 0.29 -0.75 4.34 3.89 1n9mB1 ALA 119 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1n9mB1 TRP 120 H 0.22 0.14 -0.36 -0.55 7.97 7.42 1n9mB1 TRP 120 HA -0.01 0.08 0.43 -0.75 4.62 4.37 1n9mB1 TRP 120 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 1n9mB1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.25 1n9mB1 TRP 120 HD1 -0.00 0.08 0.01 -0.04 7.22 7.26 1n9mB1 TRP 120 HE1 -0.00 0.04 0.06 -0.04 10.20 10.25 1n9mB1 TRP 120 HE3 -0.01 -0.00 -0.19 -0.04 7.59 7.35 1n9mB1 TRP 120 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 1n9mB1 TRP 120 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 1n9mB1 TRP 120 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1n9mB1 LYS 121 H -0.99 0.33 -0.32 -0.55 8.42 6.89 1n9mB1 LYS 121 HA -0.43 0.19 0.86 -0.75 4.32 4.19 1n9mB1 LYS 121 HB2 -0.60 -0.01 0.20 -0.04 1.87 1.42 1n9mB1 LYS 121 HB3 -1.81 -0.03 0.04 -0.04 1.79 -0.05 1n9mB1 LYS 121 HG2 -1.47 -0.06 0.06 -0.04 1.46 -0.06 1n9mB1 LYS 121 HG3 -0.57 0.08 0.00 -0.04 1.46 0.93 1n9mB1 LYS 121 HD2 -0.37 -0.00 0.03 -0.04 1.69 1.31 1n9mB1 LYS 121 HD3 -0.75 -0.02 0.02 -0.04 1.68 0.89 1n9mB1 LYS 121 HE2 -0.18 -0.01 0.03 -0.04 2.99 2.78 1n9mB1 LYS 121 HE3 -0.22 -0.01 0.03 -0.04 2.99 2.75 1n9mB1 SER 122 H -0.17 0.36 -0.30 -0.55 8.46 7.81 1n9mB1 SER 122 HA -0.14 0.12 0.54 -0.75 4.49 4.25 1n9mB1 SER 122 HB2 -0.06 0.05 0.18 -0.04 3.95 4.08 1n9mB1 SER 122 HB3 -0.09 -0.04 0.12 -0.04 3.93 3.88 1n9mB1 THR 123 H -0.08 0.16 -0.21 -0.55 8.28 7.61 1n9mB1 THR 123 HA -0.03 0.43 1.13 -0.75 4.39 5.17 1n9mB1 THR 123 HB -0.02 -0.01 0.07 -0.04 4.32 4.31 1n9mB1 THR 123 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.93 1n9mB1 LEU 124 H 0.03 0.54 0.37 -0.55 8.37 8.76 1n9mB1 LEU 124 HA -0.02 0.15 0.84 -0.75 4.35 4.57 1n9mB1 LEU 124 HB2 0.20 -0.05 0.13 -0.04 1.64 1.87 1n9mB1 LEU 124 HB3 0.16 0.01 0.03 -0.04 1.64 1.80 1n9mB1 LEU 124 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 1n9mB1 LEU 124 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1n9mB1 LEU 124 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1n9mB1 VAL 125 H -0.16 0.23 0.24 -0.55 8.24 8.00 1n9mB1 VAL 125 HA -0.40 0.30 1.08 -0.75 4.13 4.36 1n9mB1 VAL 125 HB -0.16 0.01 0.01 -0.04 2.12 1.94 1n9mB1 VAL 125 HG13 -0.16 -0.01 0.03 -0.04 0.97 0.79 1n9mB1 VAL 125 HG23 -0.27 0.02 0.06 -0.04 0.95 0.72 1n9mB1 GLY 126 H -1.47 0.49 0.34 -0.55 8.43 7.24 1n9mB1 GLY 126 HA2 -0.63 0.14 0.53 -0.51 4.01 3.55 1n9mB1 GLY 126 HA3 -1.58 0.01 0.35 -0.51 4.01 2.28 1n9mB1 HIS 127 H -0.57 0.27 0.18 -0.55 8.41 7.75 1n9mB1 HIS 127 HA -0.14 0.10 0.88 -0.75 4.63 4.72 1n9mB1 HIS 127 HB2 0.00 0.11 0.07 -0.04 3.26 3.41 1n9mB1 HIS 127 HB3 -0.12 0.04 0.06 -0.04 3.20 3.14 1n9mB1 HIS 127 HD2 -0.18 -0.01 -0.08 -0.04 6.97 6.65 1n9mB1 HIS 127 HE1 0.00 0.01 0.02 -0.04 7.75 7.73 1n9mB1 ASP 128 H 0.39 0.34 0.07 -0.55 8.40 8.66 1n9mB1 ASP 128 HA 0.17 0.11 0.88 -0.75 4.63 5.04 1n9mB1 ASP 128 HB2 0.68 0.01 -0.07 -0.04 2.71 3.29 1n9mB1 ASP 128 HB3 -0.12 0.01 -0.13 -0.04 2.70 2.42 1n9mB1 THR 129 H 0.02 0.11 0.22 -0.55 8.28 8.09 1n9mB1 THR 129 HA 0.20 0.28 1.10 -0.75 4.39 5.22 1n9mB1 THR 129 HB 0.09 -0.05 0.13 -0.04 4.32 4.44 1n9mB1 THR 129 HG23 0.14 0.03 -0.04 -0.04 1.22 1.30 1n9mB1 PHE 130 H 0.40 0.57 0.31 -0.55 8.34 9.08 1n9mB1 PHE 130 HA 0.26 0.31 1.00 -0.75 4.62 5.43 1n9mB1 PHE 130 HB2 0.07 -0.04 0.02 -0.04 3.15 3.16 1n9mB1 PHE 130 HB3 0.39 0.05 -0.12 -0.04 3.06 3.34 1n9mB1 PHE 130 HD2 0.20 0.12 -0.33 -0.04 7.28 7.23 1n9mB1 PHE 130 HE2 0.09 -0.01 -0.29 -0.04 7.38 7.14 1n9mB1 PHE 130 HZ -0.08 -0.02 -0.24 -0.04 7.32 6.94 1n9mB1 THR 131 H 0.49 0.57 0.40 -0.55 8.28 9.19 1n9mB1 THR 131 HA 0.50 0.29 0.84 -0.75 4.39 5.27 1n9mB1 THR 131 HB 0.17 0.01 0.11 -0.04 4.32 4.58 1n9mB1 THR 131 HG23 0.19 0.02 -0.19 -0.04 1.22 1.20 1n9mB1 LYS 132 H -0.00 0.24 0.06 -0.55 8.42 8.16 1n9mB1 LYS 132 HA -0.30 0.31 0.62 -0.75 4.32 4.20 1n9mB1 LYS 132 HB2 -0.28 -0.01 0.10 -0.04 1.87 1.65 1n9mB1 LYS 132 HB3 -0.35 0.01 0.10 -0.04 1.79 1.51 1n9mB1 LYS 132 HG2 -1.99 0.05 -0.20 -0.04 1.46 -0.71 1n9mB1 LYS 132 HG3 -1.26 -0.01 -0.11 -0.04 1.46 0.05 1n9mB1 LYS 132 HD2 -0.40 -0.04 -0.01 -0.04 1.69 1.20 1n9mB1 LYS 132 HD3 -0.61 -0.06 -0.01 -0.04 1.68 0.97 1n9mB1 LYS 132 HE2 -1.17 -0.00 -0.25 -0.04 2.99 1.52 1n9mB1 LYS 132 HE3 -0.46 -0.01 -0.10 -0.04 2.99 2.38