============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 6 1.000 9.149 34.328 62.822 -99.200 -91.000 TYR 7 0.840 9.496 39.989 56.088 -99.200 -91.000 TYR 12 0.840 7.004 44.505 57.865 -99.200 -91.000 TYR 24 0.840 8.326 26.303 64.088 -99.200 -91.000 TRP 38 1.040 18.329 36.697 60.161 -99.200 -91.000 TRP6 38 1.020 16.048 36.197 59.760 -99.200 -91.000 TRP 48 1.040 -2.557 32.900 62.900 -99.200 -91.000 TRP6 48 1.020 -0.894 31.577 61.868 -99.200 -91.000 TYR 53 0.840 9.212 32.020 74.755 -99.200 -91.000 PHE 58 1.000 9.956 26.474 72.666 -99.200 -91.000 TRP 63 1.040 11.037 41.056 73.835 -99.200 -91.000 TRP6 63 1.020 12.954 39.685 73.646 -99.200 -91.000 TYR 65 0.840 6.910 41.047 68.693 -99.200 -91.000 TRP 71 1.040 12.459 49.512 65.668 -99.200 -91.000 TRP6 71 1.020 14.505 48.382 65.293 -99.200 -91.000 TYR 86 0.840 0.891 29.084 71.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9hE1 THR 1 HA 0.13 -0.09 0.23 -0.75 4.39 3.90 3i9hE1 THR 1 HB 0.06 -0.03 0.06 -0.04 4.32 4.36 3i9hE1 THR 1 HG23 0.07 0.02 -0.19 -0.04 1.22 1.08 3i9hE1 LYS 2 H 0.24 0.08 0.11 -0.55 8.42 8.30 3i9hE1 LYS 2 HA -0.04 0.24 0.93 -0.75 4.32 4.70 3i9hE1 LYS 2 HB2 -0.33 -0.02 -0.03 -0.04 1.87 1.45 3i9hE1 LYS 2 HB3 -0.35 -0.05 0.13 -0.04 1.79 1.47 3i9hE1 LYS 2 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 3i9hE1 LYS 2 HG3 -0.14 -0.03 -0.05 -0.04 1.46 1.21 3i9hE1 LYS 2 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.46 3i9hE1 LYS 2 HD3 -0.04 0.25 -0.23 -0.04 1.68 1.62 3i9hE1 LYS 2 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 3i9hE1 LYS 2 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.89 3i9hE1 ALA 3 H -0.26 0.26 0.16 -0.55 8.40 8.02 3i9hE1 ALA 3 HA 0.12 0.11 0.60 -0.75 4.34 4.42 3i9hE1 ALA 3 HB3 0.02 0.03 -0.23 -0.04 1.41 1.19 3i9hE1 VAL 4 H 0.08 0.59 0.28 -0.55 8.24 8.64 3i9hE1 VAL 4 HA -0.25 0.24 0.83 -0.75 4.13 4.19 3i9hE1 VAL 4 HB 0.01 0.04 0.10 -0.04 2.12 2.23 3i9hE1 VAL 4 HG13 -0.68 0.01 -0.22 -0.04 0.97 0.04 3i9hE1 VAL 4 HG23 0.23 -0.02 -0.05 -0.04 0.95 1.06 3i9hE1 THR 5 H -0.26 0.39 0.29 -0.55 8.28 8.15 3i9hE1 THR 5 HA -0.20 0.31 1.12 -0.75 4.39 4.87 3i9hE1 THR 5 HB -0.09 -0.11 0.10 -0.04 4.32 4.19 3i9hE1 THR 5 HG23 -0.55 0.01 -0.27 -0.04 1.22 0.37 3i9hE1 PHE 6 H 0.05 0.76 0.34 -0.55 8.34 8.94 3i9hE1 PHE 6 HA 0.07 0.11 0.98 -0.75 4.62 5.02 3i9hE1 PHE 6 HB2 0.24 0.03 0.09 -0.04 3.15 3.47 3i9hE1 PHE 6 HB3 0.28 -0.01 0.00 -0.04 3.06 3.30 3i9hE1 PHE 6 HD2 0.04 0.08 -0.09 -0.04 7.28 7.26 3i9hE1 PHE 6 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.20 3i9hE1 PHE 6 HZ 0.11 -0.02 -0.19 -0.04 7.32 7.18 3i9hE1 TYR 7 H 0.21 0.74 0.43 -0.55 8.29 9.12 3i9hE1 TYR 7 HA -0.00 0.31 1.15 -0.75 4.56 5.25 3i9hE1 TYR 7 HB2 -0.04 -0.09 0.04 -0.04 3.06 2.93 3i9hE1 TYR 7 HB3 -0.08 0.15 -0.09 -0.04 2.98 2.92 3i9hE1 TYR 7 HD2 0.10 0.10 -0.35 -0.04 7.15 6.95 3i9hE1 TYR 7 HE2 0.00 -0.03 -0.13 -0.04 6.85 6.65 3i9hE1 GLU 8 H -0.27 0.72 0.23 -0.55 8.60 8.74 3i9hE1 GLU 8 HA -1.94 0.11 0.48 -0.75 4.29 2.18 3i9hE1 GLU 8 HB2 -0.42 0.00 0.14 -0.04 2.09 1.76 3i9hE1 GLU 8 HB3 -0.16 -0.05 0.28 -0.04 1.99 2.01 3i9hE1 GLU 8 HG2 -0.21 -0.03 -0.26 -0.04 2.34 1.80 3i9hE1 GLU 8 HG3 -0.48 0.08 0.05 -0.04 2.34 1.95 3i9hE1 ASP 9 H -0.14 0.65 0.04 -0.55 8.40 8.40 3i9hE1 ASP 9 HA -0.13 0.25 1.04 -0.75 4.63 5.03 3i9hE1 ASP 9 HB2 -0.08 -0.04 -0.16 -0.04 2.71 2.38 3i9hE1 ASP 9 HB3 -0.09 -0.08 0.09 -0.04 2.70 2.58 3i9hE1 ILE 10 H -0.07 0.10 0.13 -0.55 8.25 7.85 3i9hE1 ILE 10 HA -0.01 0.18 0.44 -0.75 4.18 4.04 3i9hE1 ILE 10 HB -0.17 -0.01 0.15 -0.04 1.89 1.83 3i9hE1 ILE 10 HG12 0.06 0.16 0.23 -0.04 1.49 1.90 3i9hE1 ILE 10 HG13 -0.64 -0.05 0.04 -0.04 1.21 0.53 3i9hE1 ILE 10 HG23 -0.21 -0.00 -0.06 -0.04 0.93 0.61 3i9hE1 ILE 10 HD13 -0.22 0.01 -0.07 -0.04 0.88 0.56 3i9hE1 ASN 11 H -0.30 0.67 0.35 -0.55 8.53 8.70 3i9hE1 ASN 11 HA -0.56 -0.04 0.38 -0.75 4.76 3.79 3i9hE1 ASN 11 HB2 -0.18 -0.06 -0.41 -0.04 2.88 2.19 3i9hE1 ASN 11 HB3 -0.14 0.06 0.17 -0.04 2.79 2.84 3i9hE1 ASN 11 HD21 -0.07 -0.01 -0.01 -0.04 7.03 6.90 3i9hE1 ASN 11 HD22 -0.10 0.00 -0.04 -0.04 7.74 7.56 3i9hE1 TYR 12 H -0.64 0.12 -0.16 -0.55 8.29 7.06 3i9hE1 TYR 12 HA -0.71 0.02 0.18 -0.75 4.56 3.30 3i9hE1 TYR 12 HB2 -0.52 0.14 0.04 -0.04 3.06 2.69 3i9hE1 TYR 12 HB3 -1.78 -0.01 0.02 -0.04 2.98 1.16 3i9hE1 TYR 12 HD2 -0.30 0.10 -0.29 -0.04 7.15 6.62 3i9hE1 TYR 12 HE2 -0.08 0.08 -0.21 -0.04 6.85 6.60 3i9hE1 GLY 13 H -0.13 0.25 -0.47 -0.55 8.43 7.53 3i9hE1 GLY 13 HA2 -0.00 0.19 0.75 -0.51 4.01 4.44 3i9hE1 GLY 13 HA3 -0.05 0.00 0.19 -0.51 4.01 3.64 3i9hE1 GLY 14 H 0.03 0.09 0.12 -0.55 8.43 8.13 3i9hE1 GLY 14 HA2 0.05 0.01 0.34 -0.51 4.01 3.90 3i9hE1 GLY 14 HA3 0.02 0.03 0.51 -0.51 4.01 4.06 3i9hE1 ALA 15 H 0.14 0.07 0.20 -0.55 8.40 8.26 3i9hE1 ALA 15 HA 0.16 0.06 0.48 -0.75 4.34 4.29 3i9hE1 ALA 15 HB3 0.32 0.02 0.12 -0.04 1.41 1.84 3i9hE1 SER 16 H 0.14 0.22 0.25 -0.55 8.46 8.53 3i9hE1 SER 16 HA 0.20 0.29 0.94 -0.75 4.49 5.17 3i9hE1 SER 16 HB2 -0.67 0.01 -0.04 -0.04 3.95 3.21 3i9hE1 SER 16 HB3 -0.18 0.05 -0.23 -0.04 3.93 3.53 3i9hE1 VAL 17 H 0.10 0.55 0.31 -0.55 8.24 8.64 3i9hE1 VAL 17 HA 0.01 0.13 0.83 -0.75 4.13 4.34 3i9hE1 VAL 17 HB 0.07 -0.10 -0.03 -0.04 2.12 2.03 3i9hE1 VAL 17 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.74 3i9hE1 VAL 17 HG23 -0.06 0.00 -0.28 -0.04 0.95 0.57 3i9hE1 SER 18 H 0.00 0.21 0.17 -0.55 8.46 8.29 3i9hE1 SER 18 HA -0.02 0.33 1.16 -0.75 4.49 5.21 3i9hE1 SER 18 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.93 3i9hE1 SER 18 HB3 -0.02 0.02 -0.11 -0.04 3.93 3.78 3i9hE1 LEU 19 H 0.05 0.64 0.33 -0.55 8.37 8.85 3i9hE1 LEU 19 HA 0.04 0.14 0.92 -0.75 4.35 4.69 3i9hE1 LEU 19 HB2 0.11 -0.05 -0.01 -0.04 1.64 1.65 3i9hE1 LEU 19 HB3 -0.27 0.08 -0.01 -0.04 1.64 1.40 3i9hE1 LEU 19 HG -0.01 -0.03 -0.46 -0.04 1.64 1.10 3i9hE1 LEU 19 HD13 -0.62 -0.02 -0.14 -0.04 0.93 0.11 3i9hE1 LEU 19 HD23 -0.17 0.04 -0.01 -0.04 0.89 0.71 3i9hE1 GLN 20 H 0.17 0.10 0.12 -0.55 8.47 8.31 3i9hE1 GLN 20 HA 0.32 0.13 0.65 -0.75 4.36 4.71 3i9hE1 GLN 20 HB2 0.17 0.01 0.06 -0.04 2.15 2.35 3i9hE1 GLN 20 HB3 0.16 0.05 0.18 -0.04 2.02 2.37 3i9hE1 GLN 20 HG2 0.14 0.10 -0.01 -0.04 2.40 2.58 3i9hE1 GLN 20 HG3 0.12 -0.10 -0.01 -0.04 2.39 2.36 3i9hE1 GLN 20 HE21 0.07 -0.02 0.00 -0.04 6.97 6.99 3i9hE1 GLN 20 HE22 0.09 -0.01 0.02 -0.04 7.69 7.75 3i9hE1 PRO 21 HA 0.01 0.02 0.40 -0.51 4.44 4.35 3i9hE1 PRO 21 HB2 -0.16 -0.01 0.08 -0.04 2.28 2.15 3i9hE1 PRO 21 HB3 -0.34 -0.02 0.07 -0.04 2.02 1.69 3i9hE1 PRO 21 HG2 -0.45 0.03 0.06 -0.04 2.03 1.62 3i9hE1 PRO 21 HG3 -1.17 0.03 -0.07 -0.04 2.03 0.77 3i9hE1 PRO 21 HD2 0.06 0.09 0.21 -0.04 3.68 3.99 3i9hE1 PRO 21 HD3 0.35 0.20 0.22 -0.04 3.65 4.38 3i9hE1 GLY 22 H -0.05 0.38 0.46 -0.55 8.43 8.66 3i9hE1 GLY 22 HA2 -0.23 0.01 0.36 -0.51 4.01 3.64 3i9hE1 GLY 22 HA3 -0.32 0.13 0.52 -0.51 4.01 3.83 3i9hE1 ASN 23 H -0.42 0.22 0.14 -0.55 8.53 7.92 3i9hE1 ASN 23 HA -0.16 0.20 1.10 -0.75 4.76 5.15 3i9hE1 ASN 23 HB2 -0.25 -0.01 0.21 -0.04 2.88 2.79 3i9hE1 ASN 23 HB3 -0.78 0.01 0.04 -0.04 2.79 2.02 3i9hE1 ASN 23 HD21 -0.21 0.02 -0.03 -0.04 7.03 6.77 3i9hE1 ASN 23 HD22 -0.22 0.00 0.03 -0.04 7.74 7.51 3i9hE1 TYR 24 H 0.42 0.68 0.28 -0.55 8.29 9.12 3i9hE1 TYR 24 HA 0.13 0.11 1.01 -0.75 4.56 5.05 3i9hE1 TYR 24 HB2 0.07 0.00 0.08 -0.04 3.06 3.17 3i9hE1 TYR 24 HB3 0.03 0.01 -0.08 -0.04 2.98 2.90 3i9hE1 TYR 24 HD2 0.06 0.05 -0.14 -0.04 7.15 7.08 3i9hE1 TYR 24 HE2 0.05 0.06 -0.14 -0.04 6.85 6.78 3i9hE1 THR 25 H 0.10 0.14 0.23 -0.55 8.28 8.20 3i9hE1 THR 25 HA -0.25 0.09 0.79 -0.75 4.39 4.26 3i9hE1 THR 25 HB -0.16 -0.08 0.26 -0.04 4.32 4.30 3i9hE1 THR 25 HG23 -0.15 0.05 0.07 -0.04 1.22 1.16 3i9hE1 LEU 26 H -0.11 0.04 0.30 -0.55 8.37 8.05 3i9hE1 LEU 26 HA -0.04 0.27 0.47 -0.75 4.35 4.29 3i9hE1 LEU 26 HB2 -0.05 0.17 0.26 -0.04 1.64 1.98 3i9hE1 LEU 26 HB3 -0.06 -0.15 0.24 -0.04 1.64 1.63 3i9hE1 LEU 26 HG -0.04 -0.02 -0.26 -0.04 1.64 1.28 3i9hE1 LEU 26 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 3i9hE1 LEU 26 HD23 -0.03 -0.00 0.04 -0.04 0.89 0.86 3i9hE1 SER 27 H -0.04 0.06 -0.03 -0.55 8.46 7.90 3i9hE1 SER 27 HA -0.03 0.12 0.41 -0.75 4.49 4.24 3i9hE1 SER 27 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 3i9hE1 SER 27 HB3 -0.03 0.01 0.12 -0.04 3.93 3.99 3i9hE1 GLN 28 H 0.01 0.01 -0.37 -0.55 8.47 7.58 3i9hE1 GLN 28 HA 0.03 0.10 0.50 -0.75 4.36 4.23 3i9hE1 GLN 28 HB2 0.13 -0.01 0.15 -0.04 2.15 2.37 3i9hE1 GLN 28 HB3 0.16 0.08 0.06 -0.04 2.02 2.27 3i9hE1 GLN 28 HG2 0.03 0.08 0.03 -0.04 2.40 2.50 3i9hE1 GLN 28 HG3 0.02 -0.13 0.03 -0.04 2.39 2.27 3i9hE1 GLN 28 HE21 -0.00 0.06 0.07 -0.04 6.97 7.06 3i9hE1 GLN 28 HE22 0.00 0.02 0.04 -0.04 7.69 7.70 3i9hE1 LEU 29 H 0.00 0.54 -0.13 -0.55 8.37 8.23 3i9hE1 LEU 29 HA -0.10 0.02 0.37 -0.75 4.35 3.89 3i9hE1 LEU 29 HB2 -0.08 0.11 0.05 -0.04 1.64 1.68 3i9hE1 LEU 29 HB3 -0.17 0.06 -0.12 -0.04 1.64 1.38 3i9hE1 LEU 29 HG 0.03 0.03 -0.26 -0.04 1.64 1.40 3i9hE1 LEU 29 HD13 -0.06 0.01 -0.41 -0.04 0.93 0.42 3i9hE1 LEU 29 HD23 -0.22 -0.01 -0.15 -0.04 0.89 0.46 3i9hE1 ASN 30 H -0.07 0.44 -0.18 -0.55 8.53 8.18 3i9hE1 ASN 30 HA -0.15 0.18 0.26 -0.75 4.76 4.30 3i9hE1 ASN 30 HB2 -0.06 0.05 0.15 -0.04 2.88 2.98 3i9hE1 ASN 30 HB3 -0.07 -0.05 -0.04 -0.04 2.79 2.59 3i9hE1 ASN 30 HD21 -0.05 -0.07 -0.06 -0.04 7.03 6.82 3i9hE1 ASN 30 HD22 -0.05 -0.05 -0.04 -0.04 7.74 7.56 3i9hE1 THR 31 H -0.04 0.43 -0.17 -0.55 8.28 7.95 3i9hE1 THR 31 HA -0.04 0.01 0.39 -0.75 4.39 3.99 3i9hE1 THR 31 HB -0.00 0.13 0.15 -0.04 4.32 4.55 3i9hE1 THR 31 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 3i9hE1 ALA 32 H -0.06 0.30 -0.57 -0.55 8.40 7.52 3i9hE1 ALA 32 HA -0.04 0.06 0.51 -0.75 4.34 4.11 3i9hE1 ALA 32 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.37 3i9hE1 LYS 33 H -0.11 0.51 -0.76 -0.55 8.42 7.50 3i9hE1 LYS 33 HA -0.15 0.03 0.24 -0.75 4.32 3.68 3i9hE1 LYS 33 HB2 -0.11 0.27 0.21 -0.04 1.87 2.20 3i9hE1 LYS 33 HB3 -0.12 -0.11 0.19 -0.04 1.79 1.71 3i9hE1 LYS 33 HG2 -0.06 -0.04 -0.03 -0.04 1.46 1.29 3i9hE1 LYS 33 HG3 -0.06 0.05 -0.35 -0.04 1.46 1.06 3i9hE1 LYS 33 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 3i9hE1 LYS 33 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 3i9hE1 LYS 33 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3i9hE1 LYS 33 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 3i9hE1 ILE 34 H -0.26 0.69 -0.16 -0.55 8.25 7.96 3i9hE1 ILE 34 HA -1.04 0.16 0.76 -0.75 4.18 3.30 3i9hE1 ILE 34 HB -0.30 -0.02 -0.03 -0.04 1.89 1.50 3i9hE1 ILE 34 HG12 -0.43 0.01 -0.18 -0.04 1.49 0.85 3i9hE1 ILE 34 HG13 -0.25 0.11 -0.33 -0.04 1.21 0.70 3i9hE1 ILE 34 HG23 -0.42 0.00 -0.26 -0.04 0.93 0.21 3i9hE1 ILE 34 HD13 -0.20 -0.04 -0.14 -0.04 0.88 0.46 3i9hE1 PRO 35 HA -0.22 0.01 0.40 -0.51 4.44 4.12 3i9hE1 PRO 35 HB2 -0.19 0.10 -0.11 -0.04 2.28 2.04 3i9hE1 PRO 35 HB3 -0.14 -0.03 0.05 -0.04 2.02 1.86 3i9hE1 PRO 35 HG2 -0.43 0.01 -0.01 -0.04 2.03 1.56 3i9hE1 PRO 35 HG3 -0.34 0.02 -0.09 -0.04 2.03 1.58 3i9hE1 PRO 35 HD2 -2.69 0.03 0.06 -0.04 3.68 1.04 3i9hE1 PRO 35 HD3 -1.08 0.46 0.09 -0.04 3.65 3.08 3i9hE1 ASN 36 H -0.06 0.04 0.09 -0.55 8.53 8.06 3i9hE1 ASN 36 HA 0.00 0.16 0.50 -0.75 4.76 4.67 3i9hE1 ASN 36 HB2 -0.02 -0.05 0.11 -0.04 2.88 2.88 3i9hE1 ASN 36 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 3i9hE1 ASN 36 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 3i9hE1 ASN 36 HD22 0.00 -0.04 0.01 -0.04 7.74 7.68 3i9hE1 ASP 37 H 0.08 0.37 -0.01 -0.55 8.40 8.28 3i9hE1 ASP 37 HA 0.09 -0.15 -0.19 -0.75 4.63 3.63 3i9hE1 ASP 37 HB2 0.07 0.01 -0.19 -0.04 2.71 2.57 3i9hE1 ASP 37 HB3 0.06 0.26 0.10 -0.04 2.70 3.08 3i9hE1 TRP 38 H 0.28 -0.04 -0.17 -0.55 7.97 7.49 3i9hE1 TRP 38 HA 0.00 0.20 0.86 -0.75 4.62 4.93 3i9hE1 TRP 38 HB2 -0.00 0.09 -0.34 -0.04 3.23 2.93 3i9hE1 TRP 38 HB3 -0.02 0.18 -0.27 -0.04 3.23 3.08 3i9hE1 TRP 38 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 3i9hE1 TRP 38 HE1 0.02 -0.08 0.00 -0.04 10.20 10.11 3i9hE1 TRP 38 HE3 -0.02 -0.05 -0.26 -0.04 7.59 7.22 3i9hE1 TRP 38 HZ2 0.02 -0.07 -0.25 -0.04 7.44 7.09 3i9hE1 TRP 38 HZ3 0.05 -0.09 -0.28 -0.04 7.13 6.78 3i9hE1 TRP 38 HH2 0.01 0.06 -0.26 -0.04 7.19 6.95 3i9hE1 MET 39 H 0.31 -0.06 0.08 -0.55 8.47 8.25 3i9hE1 MET 39 HA -0.35 0.30 0.50 -0.75 4.52 4.21 3i9hE1 MET 39 HB2 0.35 0.03 0.03 -0.04 2.15 2.52 3i9hE1 MET 39 HB3 0.09 -0.11 0.08 -0.04 2.03 2.06 3i9hE1 MET 39 HG2 0.13 0.12 0.08 -0.04 2.63 2.92 3i9hE1 MET 39 HG3 0.44 -0.03 -0.07 -0.04 2.56 2.85 3i9hE1 MET 39 HE3 0.01 -0.01 -0.16 -0.04 2.10 1.90 3i9hE1 THR 40 H -0.24 0.57 0.31 -0.55 8.28 8.37 3i9hE1 THR 40 HA -0.16 0.06 0.95 -0.75 4.39 4.49 3i9hE1 THR 40 HB -0.11 0.10 -0.38 -0.04 4.32 3.89 3i9hE1 THR 40 HG23 0.27 -0.07 -0.12 -0.04 1.22 1.26 3i9hE1 SER 41 H -0.06 0.37 0.24 -0.55 8.46 8.46 3i9hE1 SER 41 HA -0.11 0.13 0.64 -0.75 4.49 4.39 3i9hE1 SER 41 HB2 -0.42 0.10 0.25 -0.04 3.95 3.84 3i9hE1 SER 41 HB3 -0.20 0.14 -0.14 -0.04 3.93 3.68 3i9hE1 LEU 42 H 0.08 0.52 0.33 -0.55 8.37 8.75 3i9hE1 LEU 42 HA 0.29 0.26 0.81 -0.75 4.35 4.96 3i9hE1 LEU 42 HB2 -0.29 0.10 -0.00 -0.04 1.64 1.40 3i9hE1 LEU 42 HB3 0.03 -0.02 -0.20 -0.04 1.64 1.41 3i9hE1 LEU 42 HG -0.09 -0.04 -0.35 -0.04 1.64 1.12 3i9hE1 LEU 42 HD13 -0.05 0.00 -0.22 -0.04 0.93 0.63 3i9hE1 LEU 42 HD23 -0.43 -0.01 -0.13 -0.04 0.89 0.28 3i9hE1 LYS 43 H -0.02 0.59 0.31 -0.55 8.42 8.74 3i9hE1 LYS 43 HA -0.03 0.00 0.94 -0.75 4.32 4.47 3i9hE1 LYS 43 HB2 -0.05 0.01 0.15 -0.04 1.87 1.94 3i9hE1 LYS 43 HB3 -0.14 0.04 -0.01 -0.04 1.79 1.63 3i9hE1 LYS 43 HG2 -0.44 -0.03 -0.11 -0.04 1.46 0.84 3i9hE1 LYS 43 HG3 -0.12 0.01 -0.19 -0.04 1.46 1.12 3i9hE1 LYS 43 HD2 -0.28 -0.01 -0.04 -0.04 1.69 1.32 3i9hE1 LYS 43 HD3 -0.68 0.02 -0.08 -0.04 1.68 0.90 3i9hE1 LYS 43 HE2 0.12 0.03 -0.07 -0.04 2.99 3.02 3i9hE1 LYS 43 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.84 3i9hE1 VAL 44 H -0.05 0.11 -0.13 -0.55 8.24 7.62 3i9hE1 VAL 44 HA -0.14 0.21 0.83 -0.75 4.13 4.28 3i9hE1 VAL 44 HB 0.05 -0.11 -0.45 -0.04 2.12 1.57 3i9hE1 VAL 44 HG13 0.16 0.08 -0.36 -0.04 0.97 0.81 3i9hE1 VAL 44 HG23 0.07 -0.01 -0.43 -0.04 0.95 0.54 3i9hE1 PRO 45 HA -0.34 0.00 0.37 -0.51 4.44 3.96 3i9hE1 PRO 45 HB2 -2.19 0.04 -0.13 -0.04 2.28 -0.05 3i9hE1 PRO 45 HB3 -0.83 0.03 0.01 -0.04 2.02 1.20 3i9hE1 PRO 45 HG2 -2.04 -0.02 -0.23 -0.04 2.03 -0.30 3i9hE1 PRO 45 HG3 -0.71 0.13 -0.04 -0.04 2.03 1.37 3i9hE1 PRO 45 HD2 -0.60 0.06 -0.00 -0.04 3.68 3.10 3i9hE1 PRO 45 HD3 -0.43 0.24 0.09 -0.04 3.65 3.51 3i9hE1 SER 46 H -0.15 0.07 0.15 -0.55 8.46 7.99 3i9hE1 SER 46 HA 0.01 0.07 0.48 -0.75 4.49 4.29 3i9hE1 SER 46 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 3i9hE1 SER 46 HB3 0.02 0.02 0.08 -0.04 3.93 4.00 3i9hE1 GLY 47 H 0.11 0.17 0.24 -0.55 8.43 8.40 3i9hE1 GLY 47 HA2 0.14 -0.01 0.33 -0.51 4.01 3.96 3i9hE1 GLY 47 HA3 0.21 0.11 0.57 -0.51 4.01 4.39 3i9hE1 TRP 48 H 0.35 0.43 -0.13 -0.55 7.97 8.08 3i9hE1 TRP 48 HA 0.08 0.04 0.79 -0.75 4.62 4.77 3i9hE1 TRP 48 HB2 0.05 0.11 -0.08 -0.04 3.23 3.27 3i9hE1 TRP 48 HB3 0.08 -0.01 0.05 -0.04 3.23 3.31 3i9hE1 TRP 48 HD1 0.04 0.01 -0.74 -0.04 7.22 6.49 3i9hE1 TRP 48 HE1 0.03 0.03 -0.09 -0.04 10.20 10.13 3i9hE1 TRP 48 HE3 0.05 0.00 -0.17 -0.04 7.59 7.44 3i9hE1 TRP 48 HZ2 0.03 -0.04 -0.07 -0.04 7.44 7.32 3i9hE1 TRP 48 HZ3 0.04 0.01 -0.15 -0.04 7.13 6.99 3i9hE1 TRP 48 HH2 0.03 0.21 -0.13 -0.04 7.19 7.27 3i9hE1 THR 49 H 0.29 0.53 0.32 -0.55 8.28 8.88 3i9hE1 THR 49 HA 0.21 0.27 0.89 -0.75 4.39 5.01 3i9hE1 THR 49 HB 0.17 -0.13 0.10 -0.04 4.32 4.41 3i9hE1 THR 49 HG23 0.10 -0.01 -0.17 -0.04 1.22 1.10 3i9hE1 VAL 50 H 0.25 0.63 0.28 -0.55 8.24 8.85 3i9hE1 VAL 50 HA 0.31 0.28 1.16 -0.75 4.13 5.13 3i9hE1 VAL 50 HB 0.33 -0.04 0.13 -0.04 2.12 2.50 3i9hE1 VAL 50 HG13 0.40 -0.00 -0.22 -0.04 0.97 1.11 3i9hE1 VAL 50 HG23 0.26 0.00 -0.22 -0.04 0.95 0.96 3i9hE1 ASP 51 H 0.29 0.62 0.28 -0.55 8.40 9.04 3i9hE1 ASP 51 HA 0.09 0.19 0.91 -0.75 4.63 5.07 3i9hE1 ASP 51 HB2 0.27 -0.06 0.21 -0.04 2.71 3.08 3i9hE1 ASP 51 HB3 -0.23 0.03 -0.06 -0.04 2.70 2.41 3i9hE1 VAL 52 H 0.24 0.96 0.39 -0.55 8.24 9.27 3i9hE1 VAL 52 HA 0.30 0.08 0.87 -0.75 4.13 4.63 3i9hE1 VAL 52 HB 0.62 -0.00 0.15 -0.04 2.12 2.85 3i9hE1 VAL 52 HG13 0.34 0.00 -0.13 -0.04 0.97 1.14 3i9hE1 VAL 52 HG23 0.37 0.00 -0.13 -0.04 0.95 1.15 3i9hE1 TYR 53 H 0.41 0.58 0.39 -0.55 8.29 9.11 3i9hE1 TYR 53 HA 0.07 0.33 1.12 -0.75 4.56 5.32 3i9hE1 TYR 53 HB2 0.14 -0.08 0.06 -0.04 3.06 3.14 3i9hE1 TYR 53 HB3 0.06 0.19 -0.04 -0.04 2.98 3.16 3i9hE1 TYR 53 HD2 0.16 0.09 -0.36 -0.04 7.15 7.00 3i9hE1 TYR 53 HE2 0.11 -0.01 -0.14 -0.04 6.85 6.77 3i9hE1 GLU 54 H 0.01 0.70 0.21 -0.55 8.60 8.98 3i9hE1 GLU 54 HA 0.47 0.18 0.43 -0.75 4.29 4.62 3i9hE1 GLU 54 HB2 -0.11 0.02 0.20 -0.04 2.09 2.16 3i9hE1 GLU 54 HB3 0.02 -0.22 0.28 -0.04 1.99 2.04 3i9hE1 GLU 54 HG2 0.16 0.03 -0.06 -0.04 2.34 2.43 3i9hE1 GLU 54 HG3 0.37 0.09 0.09 -0.04 2.34 2.85 3i9hE1 ASN 55 H 0.11 0.53 0.09 -0.55 8.53 8.71 3i9hE1 ASN 55 HA 0.05 0.25 1.00 -0.75 4.76 5.31 3i9hE1 ASN 55 HB2 0.01 0.00 -0.24 -0.04 2.88 2.61 3i9hE1 ASN 55 HB3 -0.00 -0.10 0.10 -0.04 2.79 2.75 3i9hE1 ASN 55 HD21 0.02 0.00 -0.02 -0.04 7.03 7.00 3i9hE1 ASN 55 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.55 3i9hE1 ASP 56 H -0.03 0.12 0.11 -0.55 8.40 8.04 3i9hE1 ASP 56 HA -0.14 0.11 0.40 -0.75 4.63 4.24 3i9hE1 ASP 56 HB2 -0.06 0.07 0.15 -0.04 2.71 2.83 3i9hE1 ASP 56 HB3 -0.09 0.06 0.05 -0.04 2.70 2.68 3i9hE1 ASN 57 H -0.46 0.02 0.20 -0.55 8.53 7.74 3i9hE1 ASN 57 HA -0.96 -0.00 0.32 -0.75 4.76 3.36 3i9hE1 ASN 57 HB2 -0.17 0.20 -0.13 -0.04 2.88 2.74 3i9hE1 ASN 57 HB3 -0.16 0.05 0.14 -0.04 2.79 2.78 3i9hE1 ASN 57 HD21 -0.13 -0.01 0.04 -0.04 7.03 6.89 3i9hE1 ASN 57 HD22 -0.24 0.04 0.07 -0.04 7.74 7.57 3i9hE1 PHE 58 H -0.76 0.04 -0.24 -0.55 8.34 6.83 3i9hE1 PHE 58 HA -1.15 0.03 0.15 -0.75 4.62 2.90 3i9hE1 PHE 58 HB2 -0.38 0.15 0.02 -0.04 3.15 2.90 3i9hE1 PHE 58 HB3 -0.98 0.00 0.01 -0.04 3.06 2.05 3i9hE1 PHE 58 HD2 -0.13 0.09 -0.25 -0.04 7.28 6.96 3i9hE1 PHE 58 HE2 -0.01 0.10 -0.16 -0.04 7.38 7.27 3i9hE1 PHE 58 HZ -0.06 0.07 -0.48 -0.04 7.32 6.82 3i9hE1 THR 59 H -0.14 0.21 -0.34 -0.55 8.28 7.45 3i9hE1 THR 59 HA 0.00 0.23 0.80 -0.75 4.39 4.67 3i9hE1 THR 59 HB -0.01 -0.14 0.08 -0.04 4.32 4.20 3i9hE1 THR 59 HG23 -0.05 0.06 -0.22 -0.04 1.22 0.97 3i9hE1 GLY 60 H 0.02 0.11 0.10 -0.55 8.43 8.12 3i9hE1 GLY 60 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 3i9hE1 GLY 60 HA3 0.02 0.04 0.65 -0.51 4.01 4.20 3i9hE1 THR 61 H -0.14 0.10 0.17 -0.55 8.28 7.87 3i9hE1 THR 61 HA -0.30 0.05 0.39 -0.75 4.39 3.78 3i9hE1 THR 61 HB -0.83 0.01 0.09 -0.04 4.32 3.55 3i9hE1 THR 61 HG23 -0.95 0.02 -0.12 -0.04 1.22 0.12 3i9hE1 LYS 62 H -0.49 0.15 0.16 -0.55 8.42 7.69 3i9hE1 LYS 62 HA -0.59 0.35 1.04 -0.75 4.32 4.37 3i9hE1 LYS 62 HB2 -0.28 0.06 -0.13 -0.04 1.87 1.47 3i9hE1 LYS 62 HB3 -0.26 -0.06 0.08 -0.04 1.79 1.52 3i9hE1 LYS 62 HG2 -0.40 0.09 -0.34 -0.04 1.46 0.76 3i9hE1 LYS 62 HG3 -1.07 -0.02 -0.21 -0.04 1.46 0.12 3i9hE1 LYS 62 HD2 -0.15 -0.03 -0.17 -0.04 1.69 1.29 3i9hE1 LYS 62 HD3 -0.12 -0.04 -0.17 -0.04 1.68 1.31 3i9hE1 LYS 62 HE2 0.09 0.01 -0.09 -0.04 2.99 2.96 3i9hE1 LYS 62 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.90 3i9hE1 TRP 63 H -0.02 0.83 0.31 -0.55 7.97 8.54 3i9hE1 TRP 63 HA -0.16 0.11 0.86 -0.75 4.62 4.68 3i9hE1 TRP 63 HB2 0.14 -0.02 0.11 -0.04 3.23 3.42 3i9hE1 TRP 63 HB3 -0.17 0.03 0.00 -0.04 3.23 3.04 3i9hE1 TRP 63 HD1 -0.07 0.01 -0.04 -0.04 7.22 7.07 3i9hE1 TRP 63 HE1 -0.03 -0.03 -0.18 -0.04 10.20 9.93 3i9hE1 TRP 63 HE3 0.06 0.04 -0.21 -0.04 7.59 7.44 3i9hE1 TRP 63 HZ2 0.00 0.06 -0.09 -0.04 7.44 7.37 3i9hE1 TRP 63 HZ3 0.06 0.04 -0.43 -0.04 7.13 6.75 3i9hE1 TRP 63 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 3i9hE1 THR 64 H -0.16 0.19 0.17 -0.55 8.28 7.93 3i9hE1 THR 64 HA 0.02 0.32 1.19 -0.75 4.39 5.16 3i9hE1 THR 64 HB -0.01 0.01 -0.06 -0.04 4.32 4.23 3i9hE1 THR 64 HG23 -0.07 0.00 -0.19 -0.04 1.22 0.93 3i9hE1 TYR 65 H 0.23 0.68 0.37 -0.55 8.29 9.02 3i9hE1 TYR 65 HA 0.08 0.14 0.99 -0.75 4.56 5.01 3i9hE1 TYR 65 HB2 0.12 -0.01 0.05 -0.04 3.06 3.18 3i9hE1 TYR 65 HB3 0.08 0.07 0.02 -0.04 2.98 3.10 3i9hE1 TYR 65 HD2 0.10 0.07 -0.07 -0.04 7.15 7.22 3i9hE1 TYR 65 HE2 0.07 0.01 -0.09 -0.04 6.85 6.80 3i9hE1 THR 66 H 0.14 0.12 0.19 -0.55 8.28 8.18 3i9hE1 THR 66 HA 0.16 0.31 0.94 -0.75 4.39 5.05 3i9hE1 THR 66 HB 0.09 0.02 0.17 -0.04 4.32 4.57 3i9hE1 THR 66 HG23 0.08 0.01 -0.12 -0.04 1.22 1.15 3i9hE1 SER 67 H 0.15 0.13 0.14 -0.55 8.46 8.34 3i9hE1 SER 67 HA 0.05 0.24 0.69 -0.75 4.49 4.71 3i9hE1 SER 67 HB2 0.08 0.03 0.00 -0.04 3.95 4.02 3i9hE1 SER 67 HB3 0.05 -0.02 0.15 -0.04 3.93 4.07 3i9hE1 ASP 68 H 0.02 0.15 0.19 -0.55 8.40 8.20 3i9hE1 ASP 68 HA 0.04 -0.02 0.60 -0.75 4.63 4.50 3i9hE1 ASP 68 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 3i9hE1 ASP 68 HB3 0.02 0.04 0.05 -0.04 2.70 2.77 3i9hE1 THR 69 H 0.20 0.75 0.35 -0.55 8.28 9.03 3i9hE1 THR 69 HA 0.11 0.19 0.88 -0.75 4.39 4.82 3i9hE1 THR 69 HB -0.08 -0.09 0.15 -0.04 4.32 4.25 3i9hE1 THR 69 HG23 0.08 -0.05 -0.20 -0.04 1.22 1.01 3i9hE1 PRO 70 HA -1.01 0.03 0.57 -0.51 4.44 3.52 3i9hE1 PRO 70 HB2 -0.21 -0.01 0.09 -0.04 2.28 2.11 3i9hE1 PRO 70 HB3 -0.23 0.07 0.09 -0.04 2.02 1.91 3i9hE1 PRO 70 HG2 0.04 0.04 0.07 -0.04 2.03 2.15 3i9hE1 PRO 70 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 3i9hE1 PRO 70 HD2 0.08 0.17 0.21 -0.04 3.68 4.11 3i9hE1 PRO 70 HD3 0.17 0.16 0.01 -0.04 3.65 3.95 3i9hE1 TRP 71 H 0.07 0.20 -0.25 -0.55 7.97 7.44 3i9hE1 TRP 71 HA -0.16 0.21 0.74 -0.75 4.62 4.65 3i9hE1 TRP 71 HB2 -0.13 0.05 -0.12 -0.04 3.23 2.98 3i9hE1 TRP 71 HB3 -0.08 0.01 0.08 -0.04 3.23 3.20 3i9hE1 TRP 71 HD1 -0.05 0.05 -0.01 -0.04 7.22 7.17 3i9hE1 TRP 71 HE1 -0.04 -0.01 0.02 -0.04 10.20 10.12 3i9hE1 TRP 71 HE3 -0.15 0.10 0.15 -0.04 7.59 7.66 3i9hE1 TRP 71 HZ2 -0.06 -0.02 -0.07 -0.04 7.44 7.25 3i9hE1 TRP 71 HZ3 -0.12 0.05 0.01 -0.04 7.13 7.03 3i9hE1 TRP 71 HH2 -0.08 0.07 -0.06 -0.04 7.19 7.08 3i9hE1 VAL 72 H -0.39 0.60 0.17 -0.55 8.24 8.07 3i9hE1 VAL 72 HA -0.14 0.07 0.43 -0.75 4.13 3.73 3i9hE1 VAL 72 HB -0.25 -0.04 -0.02 -0.04 2.12 1.77 3i9hE1 VAL 72 HG13 -0.42 0.05 -0.17 -0.04 0.97 0.39 3i9hE1 VAL 72 HG23 -0.55 0.09 -0.22 -0.04 0.95 0.23 3i9hE1 GLY 73 H -2.26 -0.01 -0.40 -0.55 8.43 5.21 3i9hE1 GLY 73 HA2 -1.11 0.02 0.29 -0.51 4.01 2.71 3i9hE1 GLY 73 HA3 -0.51 0.19 0.69 -0.51 4.01 3.87 3i9hE1 ASN 74 H -0.07 0.16 0.14 -0.55 8.53 8.20 3i9hE1 ASN 74 HA -0.09 0.12 0.38 -0.75 4.76 4.42 3i9hE1 ASN 74 HB2 0.04 -0.04 0.13 -0.04 2.88 2.97 3i9hE1 ASN 74 HB3 0.05 0.09 0.01 -0.04 2.79 2.90 3i9hE1 ASN 74 HD21 0.23 0.03 0.04 -0.04 7.03 7.29 3i9hE1 ASN 74 HD22 0.16 -0.00 0.07 -0.04 7.74 7.92 3i9hE1 ASP 75 H -0.12 0.03 -0.12 -0.55 8.40 7.64 3i9hE1 ASP 75 HA -0.02 0.12 0.41 -0.75 4.63 4.39 3i9hE1 ASP 75 HB2 -0.01 0.00 0.02 -0.04 2.71 2.68 3i9hE1 ASP 75 HB3 0.14 0.03 0.01 -0.04 2.70 2.84 3i9hE1 ALA 76 H -0.48 0.11 -0.41 -0.55 8.40 7.07 3i9hE1 ALA 76 HA -1.35 0.19 0.72 -0.75 4.34 3.15 3i9hE1 ALA 76 HB3 -1.41 0.00 -0.08 -0.04 1.41 -0.11 3i9hE1 ASN 77 H -0.46 0.21 -0.26 -0.55 8.53 7.48 3i9hE1 ASN 77 HA -0.37 0.03 0.43 -0.75 4.76 4.10 3i9hE1 ASN 77 HB2 -0.73 0.01 -0.00 -0.04 2.88 2.11 3i9hE1 ASN 77 HB3 -0.20 0.03 0.04 -0.04 2.79 2.62 3i9hE1 ASN 77 HD21 0.12 -0.00 -0.08 -0.04 7.03 7.02 3i9hE1 ASN 77 HD22 0.10 -0.01 -0.11 -0.04 7.74 7.68 3i9hE1 ASP 78 H -0.14 0.46 0.09 -0.55 8.40 8.26 3i9hE1 ASP 78 HA 0.01 -0.11 -0.12 -0.75 4.63 3.65 3i9hE1 ASP 78 HB2 -0.01 0.10 -0.21 -0.04 2.71 2.54 3i9hE1 ASP 78 HB3 0.03 0.11 0.12 -0.04 2.70 2.92 3i9hE1 LYS 79 H -0.08 0.03 -0.07 -0.55 8.42 7.75 3i9hE1 LYS 79 HA 0.07 0.18 0.81 -0.75 4.32 4.63 3i9hE1 LYS 79 HB2 -0.30 0.11 -0.18 -0.04 1.87 1.45 3i9hE1 LYS 79 HB3 0.25 -0.10 0.05 -0.04 1.79 1.94 3i9hE1 LYS 79 HG2 0.06 -0.03 -0.02 -0.04 1.46 1.43 3i9hE1 LYS 79 HG3 -0.07 0.30 -0.63 -0.04 1.46 1.02 3i9hE1 LYS 79 HD2 -0.09 0.20 0.01 -0.04 1.69 1.78 3i9hE1 LYS 79 HD3 0.31 -0.18 0.01 -0.04 1.68 1.78 3i9hE1 LYS 79 HE2 0.11 -0.07 0.04 -0.04 2.99 3.02 3i9hE1 LYS 79 HE3 0.08 -0.11 -0.00 -0.04 2.99 2.92 3i9hE1 MET 80 H 0.05 -0.07 0.10 -0.55 8.47 8.00 3i9hE1 MET 80 HA 0.23 0.26 0.46 -0.75 4.52 4.71 3i9hE1 MET 80 HB2 0.10 0.02 0.08 -0.04 2.15 2.31 3i9hE1 MET 80 HB3 0.09 -0.13 0.12 -0.04 2.03 2.08 3i9hE1 MET 80 HG2 0.02 -0.01 -0.39 -0.04 2.63 2.22 3i9hE1 MET 80 HG3 0.15 0.10 0.01 -0.04 2.56 2.78 3i9hE1 MET 80 HE3 -0.39 -0.01 -0.15 -0.04 2.10 1.51 3i9hE1 THR 81 H 0.17 0.51 0.37 -0.55 8.28 8.78 3i9hE1 THR 81 HA 0.03 0.10 0.88 -0.75 4.39 4.64 3i9hE1 THR 81 HB 0.07 0.14 -0.34 -0.04 4.32 4.15 3i9hE1 THR 81 HG23 -0.01 -0.09 -0.05 -0.04 1.22 1.02 3i9hE1 SER 82 H 0.16 0.37 0.31 -0.55 8.46 8.76 3i9hE1 SER 82 HA 0.04 0.20 0.60 -0.75 4.49 4.57 3i9hE1 SER 82 HB2 -0.44 0.06 0.22 -0.04 3.95 3.74 3i9hE1 SER 82 HB3 -0.23 -0.21 0.09 -0.04 3.93 3.54 3i9hE1 VAL 83 H 0.40 0.62 0.33 -0.55 8.24 9.04 3i9hE1 VAL 83 HA 0.53 0.21 0.81 -0.75 4.13 4.93 3i9hE1 VAL 83 HB 0.16 0.02 -0.20 -0.04 2.12 2.07 3i9hE1 VAL 83 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 3i9hE1 VAL 83 HG23 0.35 0.04 -0.21 -0.04 0.95 1.08 3i9hE1 LYS 84 H 0.38 0.60 0.35 -0.55 8.42 9.18 3i9hE1 LYS 84 HA 0.03 0.24 1.21 -0.75 4.32 5.04 3i9hE1 LYS 84 HB2 0.25 -0.03 0.16 -0.04 1.87 2.21 3i9hE1 LYS 84 HB3 -0.28 0.03 0.03 -0.04 1.79 1.53 3i9hE1 LYS 84 HG2 -0.70 -0.02 -0.01 -0.04 1.46 0.69 3i9hE1 LYS 84 HG3 -0.03 -0.10 -0.36 -0.04 1.46 0.93 3i9hE1 LYS 84 HD2 -0.78 0.01 -0.09 -0.04 1.69 0.79 3i9hE1 LYS 84 HD3 0.14 0.01 -0.04 -0.04 1.68 1.74 3i9hE1 LYS 84 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 3i9hE1 LYS 84 HE3 -0.54 -0.02 -0.04 -0.04 2.99 2.35 3i9hE1 ILE 85 H -0.06 0.86 0.42 -0.55 8.25 8.92 3i9hE1 ILE 85 HA 0.16 0.28 1.19 -0.75 4.18 5.06 3i9hE1 ILE 85 HB 0.21 -0.07 0.21 -0.04 1.89 2.19 3i9hE1 ILE 85 HG12 0.38 0.01 -0.13 -0.04 1.49 1.70 3i9hE1 ILE 85 HG13 0.35 -0.10 -0.35 -0.04 1.21 1.07 3i9hE1 ILE 85 HG23 0.31 0.01 -0.21 -0.04 0.93 1.00 3i9hE1 ILE 85 HD13 0.41 0.03 -0.16 -0.04 0.88 1.12 3i9hE1 TYR 86 H 0.20 0.72 0.41 -0.55 8.29 9.06 3i9hE1 TYR 86 HA -0.21 0.18 0.98 -0.75 4.56 4.76 3i9hE1 TYR 86 HB2 -0.06 -0.03 0.14 -0.04 3.06 3.07 3i9hE1 TYR 86 HB3 -0.13 -0.02 0.08 -0.04 2.98 2.87 3i9hE1 TYR 86 HD2 -0.02 0.07 -0.05 -0.04 7.15 7.10 3i9hE1 TYR 86 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3i9hE1 SER 87 H -0.40 0.20 0.10 -0.55 8.46 7.81 3i9hE1 SER 87 HA -2.09 0.17 0.71 -0.75 4.49 2.53 3i9hE1 SER 87 HB2 -0.70 0.07 0.16 -0.04 3.95 3.43 3i9hE1 SER 87 HB3 -1.54 0.00 0.04 -0.04 3.93 2.39 3i9hE1 THR 88 H -0.10 -0.07 -0.64 -0.55 8.28 6.93 3i9hE1 THR 88 HA -0.02 0.31 0.67 -0.75 4.39 4.60 3i9hE1 THR 88 HB -0.03 0.03 0.04 -0.04 4.32 4.31 3i9hE1 THR 88 HG23 -0.06 -0.02 -0.22 -0.04 1.22 0.88