============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 13 1.040 2.360 -22.050 16.586 -99.200 -91.000 TRP6 13 1.020 4.566 -21.394 16.066 -99.200 -91.000 TYR 31 0.840 -10.496 -14.596 30.995 -99.200 -91.000 PHE 49 1.000 -12.060 -35.042 20.106 -99.200 -91.000 HIS 57 0.900 -13.468 -23.039 26.017 -99.200 -91.000 TYR 60 0.840 -11.788 -24.772 17.693 -99.200 -91.000 TYR 65 0.840 -9.737 -14.095 23.937 -99.200 -91.000 TYR 66 0.840 -2.135 -14.043 19.515 -99.200 -91.000 HIS 68 0.900 -12.328 -10.389 20.396 -99.200 -91.000 TRP 74 1.040 -2.001 -6.969 23.053 -99.200 -91.000 TRP6 74 1.020 -0.398 -5.562 22.046 -99.200 -91.000 PHE 78 1.000 -7.924 -18.302 26.685 -99.200 -91.000 TYR 91 0.840 3.402 -35.975 16.336 -99.200 -91.000 PHE 96 1.000 0.605 -27.754 20.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jonA9 ALA 1 HA 0.00 -0.09 0.21 -0.75 4.34 3.70 2jonA9 ALA 1 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 2jonA9 THR 2 H 0.00 0.08 0.09 -0.55 8.28 7.91 2jonA9 THR 2 HA 0.00 0.21 0.91 -0.75 4.39 4.76 2jonA9 THR 2 HB 0.00 0.09 0.04 -0.04 4.32 4.42 2jonA9 THR 2 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.08 2jonA9 PRO 3 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2jonA9 PRO 3 HB2 0.01 0.02 -0.09 -0.04 2.28 2.18 2jonA9 PRO 3 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2jonA9 PRO 3 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 2jonA9 PRO 3 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2jonA9 PRO 3 HD2 0.01 0.07 0.24 -0.04 3.68 3.95 2jonA9 PRO 3 HD3 0.00 0.20 0.21 -0.04 3.65 4.03 2jonA9 THR 4 H 0.01 0.13 0.13 -0.55 8.28 8.00 2jonA9 THR 4 HA 0.01 0.22 0.97 -0.75 4.39 4.83 2jonA9 THR 4 HB 0.01 0.06 0.05 -0.04 4.32 4.40 2jonA9 THR 4 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2jonA9 PRO 5 HA 0.02 0.04 0.39 -0.51 4.44 4.38 2jonA9 PRO 5 HB2 0.02 0.08 -0.02 -0.04 2.28 2.31 2jonA9 PRO 5 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2jonA9 PRO 5 HG2 0.02 0.02 -0.07 -0.04 2.03 1.96 2jonA9 PRO 5 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 2jonA9 PRO 5 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 2jonA9 PRO 5 HD3 0.01 0.20 0.02 -0.04 3.65 3.84 2jonA9 THR 6 H 0.02 0.10 0.14 -0.55 8.28 7.99 2jonA9 THR 6 HA 0.01 0.19 0.84 -0.75 4.39 4.69 2jonA9 THR 6 HB 0.01 0.09 0.05 -0.04 4.32 4.43 2jonA9 THR 6 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2jonA9 PRO 7 HA 0.01 0.08 0.35 -0.51 4.44 4.37 2jonA9 PRO 7 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 2jonA9 PRO 7 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 2jonA9 PRO 7 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.94 2jonA9 PRO 7 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2jonA9 PRO 7 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2jonA9 PRO 7 HD3 0.01 0.30 0.19 -0.04 3.65 4.10 2jonA9 LYS 8 H -0.00 0.14 0.05 -0.55 8.42 8.05 2jonA9 LYS 8 HA 0.00 0.16 0.89 -0.75 4.32 4.62 2jonA9 LYS 8 HB2 -0.02 0.10 0.03 -0.04 1.87 1.94 2jonA9 LYS 8 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.68 2jonA9 LYS 8 HG2 -0.02 -0.09 0.17 -0.04 1.46 1.47 2jonA9 LYS 8 HG3 -0.04 0.05 0.06 -0.04 1.46 1.49 2jonA9 LYS 8 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.59 2jonA9 LYS 8 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 2jonA9 LYS 8 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2jonA9 LYS 8 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2jonA9 ALA 9 H 0.00 0.11 0.03 -0.55 8.40 8.00 2jonA9 ALA 9 HA -0.00 -0.02 0.39 -0.75 4.34 3.96 2jonA9 ALA 9 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 2jonA9 ALA 10 H -0.00 -0.02 0.15 -0.55 8.40 7.98 2jonA9 ALA 10 HA -0.06 0.10 0.33 -0.75 4.34 3.96 2jonA9 ALA 10 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.46 2jonA9 GLY 11 H -0.12 0.05 0.10 -0.55 8.43 7.91 2jonA9 GLY 11 HA2 -0.35 -0.06 0.40 -0.51 4.01 3.49 2jonA9 GLY 11 HA3 0.32 -0.00 0.40 -0.51 4.01 4.22 2jonA9 SER 12 H -1.67 0.12 0.06 -0.55 8.46 6.42 2jonA9 SER 12 HA 0.11 0.28 0.57 -0.75 4.49 4.70 2jonA9 SER 12 HB2 -0.31 -0.08 -0.21 -0.04 3.95 3.31 2jonA9 SER 12 HB3 -0.26 -0.05 -0.11 -0.04 3.93 3.48 2jonA9 TRP 13 H 0.45 0.40 0.14 -0.55 7.97 8.40 2jonA9 TRP 13 HA -0.14 0.24 0.95 -0.75 4.62 4.92 2jonA9 TRP 13 HB2 -0.05 0.01 0.05 -0.04 3.23 3.21 2jonA9 TRP 13 HB3 0.04 0.08 -0.14 -0.04 3.23 3.17 2jonA9 TRP 13 HD1 0.06 -0.07 -1.29 -0.04 7.22 5.88 2jonA9 TRP 13 HE1 0.01 0.03 -0.08 -0.04 10.20 10.11 2jonA9 TRP 13 HE3 -0.07 0.29 -0.22 -0.04 7.59 7.55 2jonA9 TRP 13 HZ2 -0.02 0.03 0.03 -0.04 7.44 7.44 2jonA9 TRP 13 HZ3 -0.05 0.19 -0.52 -0.04 7.13 6.71 2jonA9 TRP 13 HH2 -0.04 -0.01 0.07 -0.04 7.19 7.17 2jonA9 CYS 14 H -0.15 0.27 -0.01 -0.55 8.50 8.05 2jonA9 CYS 14 HA 0.04 0.25 0.21 -0.75 4.58 4.33 2jonA9 CYS 14 HB2 -0.14 0.03 -0.04 -0.04 2.97 2.78 2jonA9 CYS 14 HB3 -0.02 0.01 0.02 -0.04 2.97 2.94 2jonA9 VAL 15 H 0.08 0.71 0.26 -0.55 8.24 8.75 2jonA9 VAL 15 HA 0.05 0.08 0.59 -0.75 4.13 4.10 2jonA9 VAL 15 HB 0.15 -0.05 0.04 -0.04 2.12 2.22 2jonA9 VAL 15 HG13 0.23 0.01 -0.48 -0.04 0.97 0.68 2jonA9 VAL 15 HG23 0.31 0.01 -0.20 -0.04 0.95 1.03 2jonA9 PRO 16 HA 0.08 0.22 0.04 -0.51 4.44 4.26 2jonA9 PRO 16 HB2 0.09 0.00 -0.17 -0.04 2.28 2.16 2jonA9 PRO 16 HB3 0.12 -0.06 -0.08 -0.04 2.02 1.95 2jonA9 PRO 16 HG2 0.10 0.01 -0.01 -0.04 2.03 2.09 2jonA9 PRO 16 HG3 0.15 0.01 -0.02 -0.04 2.03 2.14 2jonA9 PRO 16 HD2 0.11 0.15 0.16 -0.04 3.68 4.05 2jonA9 PRO 16 HD3 0.10 0.12 0.07 -0.04 3.65 3.90 2jonA9 LYS 17 H 0.06 0.31 0.18 -0.55 8.42 8.41 2jonA9 LYS 17 HA 0.05 0.16 0.36 -0.75 4.32 4.13 2jonA9 LYS 17 HB2 0.03 -0.07 0.19 -0.04 1.87 1.99 2jonA9 LYS 17 HB3 0.02 -0.05 -0.06 -0.04 1.79 1.65 2jonA9 LYS 17 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2jonA9 LYS 17 HG3 0.01 0.08 0.08 -0.04 1.46 1.59 2jonA9 LYS 17 HD2 0.03 0.07 0.18 -0.04 1.69 1.93 2jonA9 LYS 17 HD3 0.02 -0.06 0.06 -0.04 1.68 1.66 2jonA9 LYS 17 HE2 0.02 0.04 0.04 -0.04 2.99 3.05 2jonA9 LYS 17 HE3 0.03 0.07 0.03 -0.04 2.99 3.07 2jonA9 PRO 18 HA 0.05 -0.04 0.42 -0.51 4.44 4.36 2jonA9 PRO 18 HB2 0.04 0.02 0.14 -0.04 2.28 2.43 2jonA9 PRO 18 HB3 0.08 0.02 0.10 -0.04 2.02 2.19 2jonA9 PRO 18 HG2 0.03 0.02 0.15 -0.04 2.03 2.19 2jonA9 PRO 18 HG3 0.16 0.07 0.08 -0.04 2.03 2.29 2jonA9 PRO 18 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 2jonA9 PRO 18 HD3 0.14 0.27 0.15 -0.04 3.65 4.17 2jonA9 GLY 19 H 0.03 0.19 0.29 -0.55 8.43 8.39 2jonA9 GLY 19 HA2 0.01 -0.00 0.34 -0.51 4.01 3.84 2jonA9 GLY 19 HA3 0.01 0.15 0.51 -0.51 4.01 4.16 2jonA9 VAL 20 H 0.02 0.31 0.08 -0.55 8.24 8.11 2jonA9 VAL 20 HA 0.01 0.09 0.36 -0.75 4.13 3.84 2jonA9 VAL 20 HB 0.03 -0.04 -0.05 -0.04 2.12 2.02 2jonA9 VAL 20 HG13 0.02 0.02 0.06 -0.04 0.97 1.03 2jonA9 VAL 20 HG23 0.03 0.12 0.06 -0.04 0.95 1.11 2jonA9 SER 21 H 0.01 0.15 0.14 -0.55 8.46 8.22 2jonA9 SER 21 HA 0.01 0.11 0.45 -0.75 4.49 4.30 2jonA9 SER 21 HB2 0.01 0.07 0.20 -0.04 3.95 4.20 2jonA9 SER 21 HB3 0.01 -0.20 0.08 -0.04 3.93 3.78 2jonA9 ASP 22 H 0.01 0.27 0.27 -0.55 8.40 8.40 2jonA9 ASP 22 HA 0.02 0.03 0.38 -0.75 4.63 4.31 2jonA9 ASP 22 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 2jonA9 ASP 22 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 2jonA9 ASP 23 H 0.01 0.13 -0.17 -0.55 8.40 7.82 2jonA9 ASP 23 HA 0.00 0.05 0.33 -0.75 4.63 4.27 2jonA9 ASP 23 HB2 0.00 -0.02 0.08 -0.04 2.71 2.74 2jonA9 ASP 23 HB3 0.01 0.06 -0.08 -0.04 2.70 2.64 2jonA9 GLN 24 H 0.01 0.20 -0.47 -0.55 8.47 7.67 2jonA9 GLN 24 HA 0.01 0.08 0.43 -0.75 4.36 4.13 2jonA9 GLN 24 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 2jonA9 GLN 24 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2jonA9 GLN 24 HG2 0.02 -0.03 -0.06 -0.04 2.40 2.30 2jonA9 GLN 24 HG3 0.02 -0.01 -0.11 -0.04 2.39 2.25 2jonA9 GLN 24 HE21 0.01 0.00 0.05 -0.04 6.97 7.00 2jonA9 GLN 24 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 2jonA9 LEU 25 H 0.03 0.46 -0.10 -0.55 8.37 8.21 2jonA9 LEU 25 HA 0.06 0.04 0.42 -0.75 4.35 4.12 2jonA9 LEU 25 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 2jonA9 LEU 25 HB3 0.07 -0.03 -0.02 -0.04 1.64 1.62 2jonA9 LEU 25 HG 0.05 0.06 -0.12 -0.04 1.64 1.59 2jonA9 LEU 25 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 2jonA9 LEU 25 HD23 0.03 0.02 -0.49 -0.04 0.89 0.40 2jonA9 THR 26 H 0.02 0.75 0.06 -0.55 8.28 8.56 2jonA9 THR 26 HA 0.01 -0.07 0.28 -0.75 4.39 3.85 2jonA9 THR 26 HB -0.00 0.09 0.01 -0.04 4.32 4.38 2jonA9 THR 26 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2jonA9 GLY 27 H 0.01 0.39 -0.48 -0.55 8.43 7.80 2jonA9 GLY 27 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 2jonA9 GLY 27 HA3 0.00 0.13 0.26 -0.51 4.01 3.90 2jonA9 ASN 28 H 0.03 0.64 -0.56 -0.55 8.53 8.09 2jonA9 ASN 28 HA 0.02 0.11 0.46 -0.75 4.76 4.59 2jonA9 ASN 28 HB2 0.09 -0.10 0.18 -0.04 2.88 3.00 2jonA9 ASN 28 HB3 0.03 -0.08 0.06 -0.04 2.79 2.76 2jonA9 ASN 28 HD21 0.25 -0.03 0.03 -0.04 7.03 7.24 2jonA9 ASN 28 HD22 0.15 -0.15 0.03 -0.04 7.74 7.72 2jonA9 ILE 29 H -0.06 0.22 0.10 -0.55 8.25 7.96 2jonA9 ILE 29 HA -0.36 -0.06 0.29 -0.75 4.18 3.29 2jonA9 ILE 29 HB -0.23 0.13 0.07 -0.04 1.89 1.81 2jonA9 ILE 29 HG12 0.07 -0.20 0.02 -0.04 1.49 1.34 2jonA9 ILE 29 HG13 0.00 0.04 0.15 -0.04 1.21 1.36 2jonA9 ILE 29 HG23 -1.12 -0.01 -0.08 -0.04 0.93 -0.32 2jonA9 ILE 29 HD13 0.00 -0.04 0.06 -0.04 0.88 0.86 2jonA9 ASN 30 H -0.12 0.29 -0.63 -0.55 8.53 7.53 2jonA9 ASN 30 HA -0.11 -0.01 0.37 -0.75 4.76 4.25 2jonA9 ASN 30 HB2 -0.04 0.05 0.06 -0.04 2.88 2.90 2jonA9 ASN 30 HB3 -0.01 0.05 -0.02 -0.04 2.79 2.77 2jonA9 ASN 30 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.99 2jonA9 ASN 30 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.63 2jonA9 TYR 31 H 0.02 0.47 0.10 -0.55 8.29 8.33 2jonA9 TYR 31 HA -0.05 0.06 0.54 -0.75 4.56 4.36 2jonA9 TYR 31 HB2 -0.05 -0.02 0.15 -0.04 3.06 3.10 2jonA9 TYR 31 HB3 -0.12 0.06 0.33 -0.04 2.98 3.20 2jonA9 TYR 31 HD2 -0.14 -0.10 0.03 -0.04 7.15 6.91 2jonA9 TYR 31 HE2 0.11 -0.12 -0.27 -0.04 6.85 6.52 2jonA9 ALA 32 H -0.30 0.54 0.06 -0.55 8.40 8.16 2jonA9 ALA 32 HA -0.70 0.08 0.31 -0.75 4.34 3.27 2jonA9 ALA 32 HB3 -0.74 -0.01 -0.04 -0.04 1.41 0.58 2jonA9 CYS 33 H -0.14 0.59 -0.27 -0.55 8.50 8.13 2jonA9 CYS 33 HA 0.09 -0.36 0.40 -0.75 4.58 3.96 2jonA9 CYS 33 HB2 -0.05 -0.05 0.13 -0.04 2.97 2.95 2jonA9 CYS 33 HB3 -0.09 0.26 0.09 -0.04 2.97 3.18 2jonA9 SER 34 H -0.17 0.55 -0.90 -0.55 8.46 7.40 2jonA9 SER 34 HA -0.04 0.03 0.52 -0.75 4.49 4.25 2jonA9 SER 34 HB2 -0.06 0.07 0.20 -0.04 3.95 4.11 2jonA9 SER 34 HB3 -0.12 0.03 0.12 -0.04 3.93 3.92 2jonA9 GLN 35 H -0.04 0.26 -0.52 -0.55 8.47 7.62 2jonA9 GLN 35 HA 0.00 0.19 0.84 -0.75 4.36 4.64 2jonA9 GLN 35 HB2 0.14 0.18 0.16 -0.04 2.15 2.60 2jonA9 GLN 35 HB3 0.11 -0.31 0.09 -0.04 2.02 1.87 2jonA9 GLN 35 HG2 0.23 0.04 0.02 -0.04 2.40 2.65 2jonA9 GLN 35 HG3 -0.05 -0.07 -0.01 -0.04 2.39 2.22 2jonA9 GLN 35 HE21 0.05 -0.01 0.09 -0.04 6.97 7.06 2jonA9 GLN 35 HE22 0.09 0.02 0.07 -0.04 7.69 7.83 2jonA9 GLY 36 H 0.00 0.03 0.05 -0.55 8.43 7.97 2jonA9 GLY 36 HA2 -0.02 0.09 0.37 -0.51 4.01 3.94 2jonA9 GLY 36 HA3 -0.05 0.25 0.87 -0.51 4.01 4.57 2jonA9 ILE 37 H -0.04 0.16 -0.10 -0.55 8.25 7.72 2jonA9 ILE 37 HA -0.01 0.26 0.74 -0.75 4.18 4.42 2jonA9 ILE 37 HB -0.01 0.03 0.09 -0.04 1.89 1.96 2jonA9 ILE 37 HG12 0.10 -0.01 -0.18 -0.04 1.49 1.35 2jonA9 ILE 37 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 2jonA9 ILE 37 HG23 -0.16 0.02 -0.08 -0.04 0.93 0.66 2jonA9 ILE 37 HD13 0.13 -0.05 -0.15 -0.04 0.88 0.78 2jonA9 ASP 38 H 0.05 -0.07 -0.19 -0.55 8.40 7.65 2jonA9 ASP 38 HA 0.03 0.08 0.45 -0.75 4.63 4.44 2jonA9 ASP 38 HB2 0.08 0.03 -0.20 -0.04 2.71 2.57 2jonA9 ASP 38 HB3 0.22 0.00 -0.30 -0.04 2.70 2.58 2jonA9 CYS 39 H 0.11 0.09 0.03 -0.55 8.50 8.19 2jonA9 CYS 39 HA 0.15 0.01 0.56 -0.75 4.58 4.55 2jonA9 CYS 39 HB2 0.07 0.03 -0.01 -0.04 2.97 3.02 2jonA9 CYS 39 HB3 0.19 -0.01 0.09 -0.04 2.97 3.20 2jonA9 GLY 40 H -0.03 0.07 0.09 -0.55 8.43 8.02 2jonA9 GLY 40 HA2 -0.04 -0.00 0.36 -0.51 4.01 3.82 2jonA9 GLY 40 HA3 -0.04 0.32 0.89 -0.51 4.01 4.67 2jonA9 PRO 41 HA -0.12 0.09 0.42 -0.51 4.44 4.32 2jonA9 PRO 41 HB2 0.04 0.00 0.10 -0.04 2.28 2.38 2jonA9 PRO 41 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 2jonA9 PRO 41 HG2 -0.05 0.16 -0.07 -0.04 2.03 2.03 2jonA9 PRO 41 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 2jonA9 PRO 41 HD2 -0.07 0.03 -1.16 -0.04 3.68 2.44 2jonA9 PRO 41 HD3 -0.04 0.16 -0.11 -0.04 3.65 3.62 2jonA9 ILE 42 H -0.28 -0.04 -0.98 -0.55 8.25 6.40 2jonA9 ILE 42 HA -1.37 0.12 0.49 -0.75 4.18 2.67 2jonA9 ILE 42 HB -0.17 -0.09 0.18 -0.04 1.89 1.78 2jonA9 ILE 42 HG12 -0.09 -0.27 0.05 -0.04 1.49 1.14 2jonA9 ILE 42 HG13 -0.14 0.14 -0.23 -0.04 1.21 0.94 2jonA9 ILE 42 HG23 -0.45 0.00 0.13 -0.04 0.93 0.57 2jonA9 ILE 42 HD13 0.13 -0.02 0.03 -0.04 0.88 0.98 2jonA9 GLN 43 H -0.39 0.10 -0.80 -0.55 8.47 6.83 2jonA9 GLN 43 HA -0.17 0.02 0.51 -0.75 4.36 3.97 2jonA9 GLN 43 HB2 -0.11 0.00 0.12 -0.04 2.15 2.11 2jonA9 GLN 43 HB3 -0.11 0.02 0.05 -0.04 2.02 1.93 2jonA9 GLN 43 HG2 -0.13 -0.05 0.05 -0.04 2.40 2.23 2jonA9 GLN 43 HG3 -0.11 0.04 0.11 -0.04 2.39 2.39 2jonA9 GLN 43 HE21 -0.06 0.01 0.02 -0.04 6.97 6.90 2jonA9 GLN 43 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.56 2jonA9 PRO 44 HA 0.12 0.10 0.36 -0.51 4.44 4.51 2jonA9 PRO 44 HB2 -0.25 -0.23 0.13 -0.04 2.28 1.88 2jonA9 PRO 44 HB3 0.13 0.08 0.13 -0.04 2.02 2.32 2jonA9 PRO 44 HG2 -0.57 0.03 -0.05 -0.04 2.03 1.40 2jonA9 PRO 44 HG3 -0.85 0.03 0.05 -0.04 2.03 1.22 2jonA9 PRO 44 HD2 -0.20 0.06 0.20 -0.04 3.68 3.70 2jonA9 PRO 44 HD3 -0.12 0.29 0.29 -0.04 3.65 4.07 2jonA9 GLY 45 H 0.05 -0.16 0.20 -0.55 8.43 7.97 2jonA9 GLY 45 HA2 -0.02 0.31 0.88 -0.51 4.01 4.68 2jonA9 GLY 45 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 2jonA9 GLY 46 H 0.10 -0.14 0.18 -0.55 8.43 8.02 2jonA9 GLY 46 HA2 0.15 0.02 0.34 -0.51 4.01 4.01 2jonA9 GLY 46 HA3 0.05 0.34 0.90 -0.51 4.01 4.79 2jonA9 ALA 47 H 0.07 0.08 -0.16 -0.55 8.40 7.84 2jonA9 ALA 47 HA 0.05 0.15 0.39 -0.75 4.34 4.18 2jonA9 ALA 47 HB3 0.04 0.03 0.08 -0.04 1.41 1.53 2jonA9 CYS 48 H 0.08 0.02 0.00 -0.55 8.50 8.05 2jonA9 CYS 48 HA 0.04 0.35 0.81 -0.75 4.58 5.02 2jonA9 CYS 48 HB2 0.03 -0.06 -0.01 -0.04 2.97 2.89 2jonA9 CYS 48 HB3 0.00 0.06 0.02 -0.04 2.97 3.01 2jonA9 PHE 49 H 0.19 -0.11 -0.37 -0.55 8.34 7.49 2jonA9 PHE 49 HA 0.01 0.05 0.31 -0.75 4.62 4.24 2jonA9 PHE 49 HB2 0.02 -0.30 0.14 -0.04 3.15 2.97 2jonA9 PHE 49 HB3 0.01 0.05 0.07 -0.04 3.06 3.14 2jonA9 PHE 49 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 2jonA9 PHE 49 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 2jonA9 PHE 49 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 2jonA9 GLU 50 H -0.02 0.08 -0.22 -0.55 8.60 7.89 2jonA9 GLU 50 HA -0.53 -0.07 0.40 -0.75 4.29 3.34 2jonA9 GLU 50 HB2 -0.08 0.03 0.04 -0.04 2.09 2.04 2jonA9 GLU 50 HB3 -0.15 0.04 -0.04 -0.04 1.99 1.80 2jonA9 GLU 50 HG2 -0.49 -0.07 0.00 -0.04 2.34 1.74 2jonA9 GLU 50 HG3 -0.61 -0.05 -0.10 -0.04 2.34 1.54 2jonA9 PRO 51 HA -0.21 -0.04 0.38 -0.51 4.44 4.06 2jonA9 PRO 51 HB2 -0.11 0.05 -0.07 -0.04 2.28 2.12 2jonA9 PRO 51 HB3 -0.10 -0.00 0.09 -0.04 2.02 1.97 2jonA9 PRO 51 HG2 -0.11 0.03 0.04 -0.04 2.03 1.96 2jonA9 PRO 51 HG3 -0.09 0.01 0.07 -0.04 2.03 1.98 2jonA9 PRO 51 HD2 -0.10 0.14 0.26 -0.04 3.68 3.94 2jonA9 PRO 51 HD3 -0.08 0.05 0.18 -0.04 3.65 3.75 2jonA9 ASN 52 H -0.29 0.06 0.17 -0.55 8.53 7.92 2jonA9 ASN 52 HA -0.22 0.32 0.94 -0.75 4.76 5.04 2jonA9 ASN 52 HB2 -0.48 0.06 0.04 -0.04 2.88 2.46 2jonA9 ASN 52 HB3 -0.47 -0.08 0.09 -0.04 2.79 2.28 2jonA9 ASN 52 HD21 0.28 -0.01 0.03 -0.04 7.03 7.28 2jonA9 ASN 52 HD22 0.12 0.01 -0.01 -0.04 7.74 7.82 2jonA9 THR 53 H -0.03 0.17 0.19 -0.55 8.28 8.06 2jonA9 THR 53 HA -0.02 0.20 0.77 -0.75 4.39 4.59 2jonA9 THR 53 HB 0.02 -0.12 0.05 -0.04 4.32 4.23 2jonA9 THR 53 HG23 -0.02 0.06 -0.10 -0.04 1.22 1.12 2jonA9 VAL 54 H 0.01 0.18 0.15 -0.55 8.24 8.04 2jonA9 VAL 54 HA 0.03 0.19 0.48 -0.75 4.13 4.07 2jonA9 VAL 54 HB 0.02 -0.10 0.18 -0.04 2.12 2.19 2jonA9 VAL 54 HG13 0.01 0.01 -0.08 -0.04 0.97 0.88 2jonA9 VAL 54 HG23 0.01 0.03 0.09 -0.04 0.95 1.04 2jonA9 LYS 55 H 0.05 0.13 -0.02 -0.55 8.42 8.03 2jonA9 LYS 55 HA 0.07 0.14 0.46 -0.75 4.32 4.24 2jonA9 LYS 55 HB2 0.10 0.09 -0.13 -0.04 1.87 1.89 2jonA9 LYS 55 HB3 0.06 -0.08 -0.11 -0.04 1.79 1.63 2jonA9 LYS 55 HG2 0.11 0.03 -0.34 -0.04 1.46 1.22 2jonA9 LYS 55 HG3 0.11 0.03 -0.08 -0.04 1.46 1.49 2jonA9 LYS 55 HD2 0.07 0.08 -0.14 -0.04 1.69 1.65 2jonA9 LYS 55 HD3 0.05 -0.15 -0.01 -0.04 1.68 1.53 2jonA9 LYS 55 HE2 0.05 -0.13 -0.22 -0.04 2.99 2.66 2jonA9 LYS 55 HE3 0.07 0.14 -0.17 -0.04 2.99 2.99 2jonA9 ALA 56 H 0.08 0.25 -1.33 -0.55 8.40 6.86 2jonA9 ALA 56 HA 0.10 0.06 0.30 -0.75 4.34 4.05 2jonA9 ALA 56 HB3 0.10 0.09 0.08 -0.04 1.41 1.64 2jonA9 HIS 57 H 0.19 0.24 -0.12 -0.55 8.41 8.18 2jonA9 HIS 57 HA 0.06 0.10 0.36 -0.75 4.63 4.39 2jonA9 HIS 57 HB2 0.01 0.06 0.11 -0.04 3.26 3.40 2jonA9 HIS 57 HB3 0.03 -0.04 0.08 -0.04 3.20 3.23 2jonA9 HIS 57 HD2 -0.03 -0.05 -0.01 -0.04 6.97 6.84 2jonA9 HIS 57 HE1 -0.11 -0.07 -0.19 -0.04 7.75 7.33 2jonA9 ALA 58 H 0.37 0.11 -0.41 -0.55 8.40 7.93 2jonA9 ALA 58 HA 0.45 0.02 0.38 -0.75 4.34 4.43 2jonA9 ALA 58 HB3 0.33 -0.01 0.03 -0.04 1.41 1.72 2jonA9 ALA 59 H 0.22 0.34 -0.03 -0.55 8.40 8.39 2jonA9 ALA 59 HA 0.11 0.05 0.44 -0.75 4.34 4.19 2jonA9 ALA 59 HB3 0.08 -0.00 0.11 -0.04 1.41 1.55 2jonA9 TYR 60 H 0.21 0.61 -0.09 -0.55 8.29 8.47 2jonA9 TYR 60 HA 0.02 0.03 0.35 -0.75 4.56 4.20 2jonA9 TYR 60 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 2jonA9 TYR 60 HB3 -0.02 0.05 0.15 -0.04 2.98 3.11 2jonA9 TYR 60 HD2 0.01 -0.04 -0.38 -0.04 7.15 6.69 2jonA9 TYR 60 HE2 0.00 -0.05 -0.08 -0.04 6.85 6.67 2jonA9 VAL 61 H 0.23 0.48 -0.00 -0.55 8.24 8.40 2jonA9 VAL 61 HA 0.29 0.04 0.41 -0.75 4.13 4.12 2jonA9 VAL 61 HB 0.03 0.23 0.22 -0.04 2.12 2.56 2jonA9 VAL 61 HG13 0.20 -0.01 0.07 -0.04 0.97 1.19 2jonA9 VAL 61 HG23 0.29 -0.04 -0.16 -0.04 0.95 1.00 2jonA9 MET 62 H 0.19 0.51 -0.45 -0.55 8.47 8.17 2jonA9 MET 62 HA 0.02 -0.14 0.30 -0.75 4.52 3.94 2jonA9 MET 62 HB2 0.04 0.14 0.30 -0.04 2.15 2.59 2jonA9 MET 62 HB3 -0.02 0.12 0.04 -0.04 2.03 2.14 2jonA9 MET 62 HG2 -0.76 -0.11 -0.00 -0.04 2.63 1.71 2jonA9 MET 62 HG3 -0.22 -0.01 -0.05 -0.04 2.56 2.24 2jonA9 MET 62 HE3 -0.49 -0.05 -0.08 -0.04 2.10 1.44 2jonA9 ASN 63 H 0.05 0.49 -0.83 -0.55 8.53 7.69 2jonA9 ASN 63 HA -0.02 0.02 0.47 -0.75 4.76 4.48 2jonA9 ASN 63 HB2 -0.11 0.13 0.16 -0.04 2.88 3.02 2jonA9 ASN 63 HB3 -0.09 0.00 0.10 -0.04 2.79 2.76 2jonA9 ASN 63 HD21 -0.17 0.08 0.00 -0.04 7.03 6.90 2jonA9 ASN 63 HD22 -0.07 -0.08 -0.01 -0.04 7.74 7.54 2jonA9 LEU 64 H 0.11 0.37 0.12 -0.55 8.37 8.43 2jonA9 LEU 64 HA 0.09 0.14 0.71 -0.75 4.35 4.53 2jonA9 LEU 64 HB2 0.09 -0.01 -0.04 -0.04 1.64 1.65 2jonA9 LEU 64 HB3 0.07 0.00 0.06 -0.04 1.64 1.73 2jonA9 LEU 64 HG 0.18 0.04 0.30 -0.04 1.64 2.12 2jonA9 LEU 64 HD13 0.11 0.04 0.04 -0.04 0.93 1.09 2jonA9 LEU 64 HD23 0.13 0.01 0.05 -0.04 0.89 1.04 2jonA9 TYR 65 H 0.28 0.64 0.12 -0.55 8.29 8.79 2jonA9 TYR 65 HA 0.22 0.02 0.32 -0.75 4.56 4.37 2jonA9 TYR 65 HB2 0.22 -0.03 -0.06 -0.04 3.06 3.14 2jonA9 TYR 65 HB3 0.20 0.03 -0.12 -0.04 2.98 3.05 2jonA9 TYR 65 HD2 0.17 -0.02 -0.39 -0.04 7.15 6.88 2jonA9 TYR 65 HE2 0.14 0.16 0.03 -0.04 6.85 7.14 2jonA9 TYR 66 H 0.35 0.34 -0.47 -0.55 8.29 7.96 2jonA9 TYR 66 HA 0.18 -0.01 0.31 -0.75 4.56 4.29 2jonA9 TYR 66 HB2 -0.00 0.07 0.08 -0.04 3.06 3.18 2jonA9 TYR 66 HB3 0.00 0.15 0.00 -0.04 2.98 3.09 2jonA9 TYR 66 HD2 -0.07 -0.00 -0.24 -0.04 7.15 6.79 2jonA9 TYR 66 HE2 -0.15 0.07 -0.21 -0.04 6.85 6.53 2jonA9 GLN 67 H 0.20 0.40 -0.52 -0.55 8.47 8.00 2jonA9 GLN 67 HA 0.05 -0.04 0.84 -0.75 4.36 4.45 2jonA9 GLN 67 HB2 0.09 0.07 0.13 -0.04 2.15 2.40 2jonA9 GLN 67 HB3 0.05 -0.07 0.15 -0.04 2.02 2.12 2jonA9 GLN 67 HG2 0.10 0.04 0.14 -0.04 2.40 2.64 2jonA9 GLN 67 HG3 0.19 -0.06 0.04 -0.04 2.39 2.52 2jonA9 GLN 67 HE21 0.02 -0.04 0.04 -0.04 6.97 6.95 2jonA9 GLN 67 HE22 0.00 -0.17 -0.06 -0.04 7.69 7.42 2jonA9 HIS 68 H 0.11 0.34 -0.27 -0.55 8.41 8.05 2jonA9 HIS 68 HA -0.03 0.06 0.47 -0.75 4.63 4.38 2jonA9 HIS 68 HB2 -0.08 -0.07 -0.01 -0.04 3.26 3.06 2jonA9 HIS 68 HB3 -0.21 0.12 0.24 -0.04 3.20 3.31 2jonA9 HIS 68 HD2 -0.84 -0.04 -0.02 -0.04 6.97 6.03 2jonA9 HIS 68 HE1 -0.07 -0.01 -0.03 -0.04 7.75 7.60 2jonA9 ALA 69 H -0.23 0.26 -0.07 -0.55 8.40 7.81 2jonA9 ALA 69 HA -0.46 0.11 0.53 -0.75 4.34 3.77 2jonA9 ALA 69 HB3 -0.10 0.00 0.06 -0.04 1.41 1.34 2jonA9 GLY 70 H -0.12 0.01 0.03 -0.55 8.43 7.80 2jonA9 GLY 70 HA2 -0.01 0.18 0.32 -0.51 4.01 3.99 2jonA9 GLY 70 HA3 0.08 0.00 0.30 -0.51 4.01 3.88 2jonA9 ARG 71 H -0.14 0.03 0.23 -0.55 8.46 8.03 2jonA9 ARG 71 HA -0.03 0.20 0.33 -0.75 4.34 4.09 2jonA9 ARG 71 HB2 -0.04 0.10 0.05 -0.04 1.90 1.97 2jonA9 ARG 71 HB3 0.06 0.03 0.21 -0.04 1.80 2.07 2jonA9 ARG 71 HG2 0.04 0.03 0.11 -0.04 1.67 1.81 2jonA9 ARG 71 HG3 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2jonA9 ARG 71 HD2 -0.01 0.02 -0.16 -0.04 3.22 3.02 2jonA9 ARG 71 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13 2jonA9 ASN 72 H -0.65 -0.05 -0.32 -0.55 8.53 6.96 2jonA9 ASN 72 HA -0.57 0.27 0.84 -0.75 4.76 4.55 2jonA9 ASN 72 HB2 -1.43 -0.00 -0.08 -0.04 2.88 1.32 2jonA9 ASN 72 HB3 -2.94 -0.25 0.02 -0.04 2.79 -0.42 2jonA9 ASN 72 HD21 -0.21 0.12 -0.09 -0.04 7.03 6.80 2jonA9 ASN 72 HD22 -0.13 -0.02 -0.02 -0.04 7.74 7.52 2jonA9 SER 73 H -0.58 0.22 0.14 -0.55 8.46 7.69 2jonA9 SER 73 HA 0.13 0.15 0.43 -0.75 4.49 4.44 2jonA9 SER 73 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2jonA9 SER 73 HB3 -0.04 0.08 0.09 -0.04 3.93 4.02 2jonA9 TRP 74 H -0.73 0.06 -0.29 -0.55 7.97 6.46 2jonA9 TRP 74 HA -0.00 0.19 0.48 -0.75 4.62 4.54 2jonA9 TRP 74 HB2 -0.01 0.05 0.07 -0.04 3.23 3.29 2jonA9 TRP 74 HB3 -0.02 0.00 0.02 -0.04 3.23 3.20 2jonA9 TRP 74 HD1 -0.07 0.05 -0.63 -0.04 7.22 6.53 2jonA9 TRP 74 HE1 -0.09 0.03 -0.17 -0.04 10.20 9.92 2jonA9 TRP 74 HE3 -0.02 0.01 -0.01 -0.04 7.59 7.53 2jonA9 TRP 74 HZ2 -0.05 0.06 -0.04 -0.04 7.44 7.37 2jonA9 TRP 74 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 2jonA9 TRP 74 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.14 2jonA9 ASN 75 H -0.38 0.31 -0.79 -0.55 8.53 7.12 2jonA9 ASN 75 HA 0.18 0.06 0.38 -0.75 4.76 4.62 2jonA9 ASN 75 HB2 -0.78 0.15 0.18 -0.04 2.88 2.38 2jonA9 ASN 75 HB3 -0.43 -0.02 0.01 -0.04 2.79 2.31 2jonA9 ASN 75 HD21 0.54 -0.07 0.00 -0.04 7.03 7.46 2jonA9 ASN 75 HD22 -0.03 0.05 0.10 -0.04 7.74 7.82 2jonA9 CYS 76 H 0.05 0.24 -0.47 -0.55 8.50 7.77 2jonA9 CYS 76 HA -0.09 -0.01 0.56 -0.75 4.58 4.29 2jonA9 CYS 76 HB2 0.07 0.12 0.15 -0.04 2.97 3.27 2jonA9 CYS 76 HB3 0.02 0.11 0.10 -0.04 2.97 3.15 2jonA9 ASP 77 H 0.19 0.20 0.16 -0.55 8.40 8.40 2jonA9 ASP 77 HA 0.13 0.23 0.77 -0.75 4.63 5.01 2jonA9 ASP 77 HB2 0.52 -0.02 -0.02 -0.04 2.71 3.15 2jonA9 ASP 77 HB3 0.21 -0.01 0.08 -0.04 2.70 2.93 2jonA9 PHE 78 H 0.37 0.06 -0.04 -0.55 8.34 8.17 2jonA9 PHE 78 HA 0.24 0.05 0.43 -0.75 4.62 4.59 2jonA9 PHE 78 HB2 0.05 0.05 0.18 -0.04 3.15 3.39 2jonA9 PHE 78 HB3 0.08 -0.07 0.06 -0.04 3.06 3.09 2jonA9 PHE 78 HD2 0.06 -0.09 -0.02 -0.04 7.28 7.19 2jonA9 PHE 78 HE2 -0.56 0.05 0.02 -0.04 7.38 6.85 2jonA9 PHE 78 HZ -0.16 -0.00 -0.05 -0.04 7.32 7.07 2jonA9 SER 79 H 0.18 0.29 0.06 -0.55 8.46 8.45 2jonA9 SER 79 HA 0.01 0.21 0.32 -0.75 4.49 4.29 2jonA9 SER 79 HB2 0.02 0.05 0.18 -0.04 3.95 4.15 2jonA9 SER 79 HB3 0.06 0.14 -0.38 -0.04 3.93 3.72 2jonA9 GLN 80 H 0.03 0.20 0.08 -0.55 8.47 8.24 2jonA9 GLN 80 HA 0.04 0.18 0.30 -0.75 4.36 4.12 2jonA9 GLN 80 HB2 0.02 -0.03 0.11 -0.04 2.15 2.20 2jonA9 GLN 80 HB3 0.02 0.01 0.01 -0.04 2.02 2.03 2jonA9 GLN 80 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 2jonA9 GLN 80 HG3 0.02 0.06 0.02 -0.04 2.39 2.45 2jonA9 GLN 80 HE21 0.01 0.01 0.00 -0.04 6.97 6.96 2jonA9 GLN 80 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2jonA9 THR 81 H 0.06 -0.12 -0.94 -0.55 8.28 6.72 2jonA9 THR 81 HA 0.04 0.18 0.66 -0.75 4.39 4.52 2jonA9 THR 81 HB 0.06 -0.04 -0.04 -0.04 4.32 4.26 2jonA9 THR 81 HG23 0.04 0.01 -0.19 -0.04 1.22 1.04 2jonA9 ALA 82 H 0.10 -0.01 -0.10 -0.55 8.40 7.84 2jonA9 ALA 82 HA 0.06 0.10 0.06 -0.75 4.34 3.81 2jonA9 ALA 82 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.39 2jonA9 THR 83 H 0.04 0.48 0.08 -0.55 8.28 8.33 2jonA9 THR 83 HA 0.03 0.12 0.61 -0.75 4.39 4.40 2jonA9 THR 83 HB 0.04 0.04 -0.39 -0.04 4.32 3.97 2jonA9 THR 83 HG23 0.04 0.06 -0.16 -0.04 1.22 1.12 2jonA9 LEU 84 H 0.05 0.12 0.11 -0.55 8.37 8.11 2jonA9 LEU 84 HA 0.05 0.08 0.17 -0.75 4.35 3.91 2jonA9 LEU 84 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 2jonA9 LEU 84 HB3 0.04 0.11 -0.05 -0.04 1.64 1.70 2jonA9 LEU 84 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 2jonA9 LEU 84 HD13 0.09 -0.05 0.11 -0.04 0.93 1.04 2jonA9 LEU 84 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2jonA9 THR 85 H 0.14 0.54 0.40 -0.55 8.28 8.81 2jonA9 THR 85 HA 0.04 0.10 0.89 -0.75 4.39 4.66 2jonA9 THR 85 HB 0.03 0.08 0.16 -0.04 4.32 4.55 2jonA9 THR 85 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 2jonA9 ASN 86 H -0.02 0.02 0.14 -0.55 8.53 8.12 2jonA9 ASN 86 HA 0.05 0.08 0.31 -0.75 4.76 4.45 2jonA9 ASN 86 HB2 -0.08 0.05 0.05 -0.04 2.88 2.86 2jonA9 ASN 86 HB3 -0.03 -0.15 0.18 -0.04 2.79 2.75 2jonA9 ASN 86 HD21 0.00 0.00 0.06 -0.04 7.03 7.05 2jonA9 ASN 86 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2jonA9 THR 87 H -0.00 0.01 0.08 -0.55 8.28 7.82 2jonA9 THR 87 HA 0.29 0.08 0.24 -0.75 4.39 4.24 2jonA9 THR 87 HB 0.01 0.00 0.10 -0.04 4.32 4.40 2jonA9 THR 87 HG23 -0.15 0.03 -0.29 -0.04 1.22 0.77 2jonA9 ASN 88 H -0.51 0.04 0.08 -0.55 8.53 7.60 2jonA9 ASN 88 HA -2.47 0.11 0.36 -0.75 4.76 2.00 2jonA9 ASN 88 HB2 -0.24 0.00 0.14 -0.04 2.88 2.75 2jonA9 ASN 88 HB3 -0.28 0.03 0.18 -0.04 2.79 2.67 2jonA9 ASN 88 HD21 -1.33 0.14 0.05 -0.04 7.03 5.85 2jonA9 ASN 88 HD22 -0.13 -0.24 0.10 -0.04 7.74 7.43 2jonA9 PRO 89 HA -0.38 0.09 0.28 -0.51 4.44 3.91 2jonA9 PRO 89 HB2 -0.88 -0.03 0.03 -0.04 2.28 1.35 2jonA9 PRO 89 HB3 -0.57 0.04 0.06 -0.04 2.02 1.50 2jonA9 PRO 89 HG2 -1.76 -0.07 -0.05 -0.04 2.03 0.11 2jonA9 PRO 89 HG3 -1.04 0.06 0.00 -0.04 2.03 1.02 2jonA9 PRO 89 HD2 -1.40 -0.06 0.15 -0.04 3.68 2.32 2jonA9 PRO 89 HD3 -0.98 0.51 0.14 -0.04 3.65 3.28 2jonA9 SER 90 H -0.36 -0.06 -0.81 -0.55 8.46 6.68 2jonA9 SER 90 HA 0.14 0.16 0.42 -0.75 4.49 4.45 2jonA9 SER 90 HB2 -0.01 -0.21 0.13 -0.04 3.95 3.82 2jonA9 SER 90 HB3 -0.05 0.05 0.05 -0.04 3.93 3.93 2jonA9 TYR 91 H 0.32 0.18 0.27 -0.55 8.29 8.51 2jonA9 TYR 91 HA -0.06 0.13 0.45 -0.75 4.56 4.33 2jonA9 TYR 91 HB2 -0.03 -0.01 0.14 -0.04 3.06 3.11 2jonA9 TYR 91 HB3 -0.02 0.07 0.18 -0.04 2.98 3.17 2jonA9 TYR 91 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 2jonA9 TYR 91 HE2 0.00 -0.11 0.00 -0.04 6.85 6.71 2jonA9 GLY 92 H 0.11 0.11 -0.49 -0.55 8.43 7.62 2jonA9 GLY 92 HA2 -0.20 0.13 0.23 -0.51 4.01 3.66 2jonA9 GLY 92 HA3 -0.57 -0.01 0.41 -0.51 4.01 3.33 2jonA9 ALA 93 H -0.18 0.16 0.06 -0.55 8.40 7.89 2jonA9 ALA 93 HA 0.00 0.12 0.42 -0.75 4.34 4.13 2jonA9 ALA 93 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 2jonA9 CYS 94 H 0.33 0.00 -0.19 -0.55 8.50 8.09 2jonA9 CYS 94 HA 0.08 0.11 0.58 -0.75 4.58 4.60 2jonA9 CYS 94 HB2 0.24 -0.06 0.09 -0.04 2.97 3.20 2jonA9 CYS 94 HB3 0.12 -0.01 0.05 -0.04 2.97 3.08 2jonA9 ASN 95 H 0.07 0.23 0.17 -0.55 8.53 8.45 2jonA9 ASN 95 HA 0.14 0.05 0.74 -0.75 4.76 4.94 2jonA9 ASN 95 HB2 0.10 -0.01 0.06 -0.04 2.88 2.98 2jonA9 ASN 95 HB3 0.07 0.08 0.01 -0.04 2.79 2.91 2jonA9 ASN 95 HD21 0.19 0.06 -0.08 -0.04 7.03 7.16 2jonA9 ASN 95 HD22 0.11 -0.11 -0.19 -0.04 7.74 7.51 2jonA9 PHE 96 H 0.21 0.04 0.09 -0.55 8.34 8.13 2jonA9 PHE 96 HA 0.02 0.18 0.61 -0.75 4.62 4.68 2jonA9 PHE 96 HB2 -0.37 -0.10 0.02 -0.04 3.15 2.66 2jonA9 PHE 96 HB3 0.03 0.12 -0.12 -0.04 3.06 3.06 2jonA9 PHE 96 HD2 -0.05 -0.03 -0.20 -0.04 7.28 6.96 2jonA9 PHE 96 HE2 -0.05 0.01 -0.12 -0.04 7.38 7.18 2jonA9 PHE 96 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.15 2jonA9 PRO 97 HA 0.10 -0.01 0.45 -0.51 4.44 4.46 2jonA9 PRO 97 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 2jonA9 PRO 97 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2jonA9 PRO 97 HG2 0.12 0.07 0.03 -0.04 2.03 2.20 2jonA9 PRO 97 HG3 -0.02 0.11 0.01 -0.04 2.03 2.09 2jonA9 PRO 97 HD2 0.12 0.07 0.10 -0.04 3.68 3.94 2jonA9 PRO 97 HD3 -0.12 0.15 0.13 -0.04 3.65 3.78 2jonA9 SER 98 H 0.07 0.14 0.24 -0.55 8.46 8.36 2jonA9 SER 98 HA -0.91 0.25 0.72 -0.75 4.49 3.80 2jonA9 SER 98 HB2 -0.88 0.03 0.18 -0.04 3.95 3.24 2jonA9 SER 98 HB3 -0.12 0.01 0.08 -0.04 3.93 3.86 2jonA9 GLY 99 H -0.12 -0.04 -0.10 -0.55 8.43 7.63 2jonA9 GLY 99 HA2 -0.08 0.09 0.35 -0.51 4.01 3.86 2jonA9 GLY 99 HA3 -0.24 0.13 0.39 -0.51 4.01 3.79 2jonA9 SER 100 H -0.16 -0.04 -0.56 -0.55 8.46 7.15 2jonA9 SER 100 HA -0.07 0.06 0.58 -0.75 4.49 4.31 2jonA9 SER 100 HB2 -0.22 0.20 -0.25 -0.04 3.95 3.63 2jonA9 SER 100 HB3 -0.15 -0.08 0.03 -0.04 3.93 3.69 2jonA9 ASN 101 H -0.04 0.20 -0.02 -0.55 8.53 8.13 2jonA9 ASN 101 HA -0.03 0.21 0.61 -0.75 4.76 4.80 2jonA9 ASN 101 HB2 -0.01 0.03 0.06 -0.04 2.88 2.91 2jonA9 ASN 101 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 2jonA9 ASN 101 HD21 -0.01 0.00 0.02 -0.04 7.03 7.01 2jonA9 ASN 101 HD22 -0.01 0.02 0.01 -0.04 7.74 7.73