============================================================================= 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. PHE 20 1.000 65.491 11.404 19.174 -99.200 -91.000 TYR 25 0.840 56.801 10.798 10.110 -99.200 -91.000 TYR 33 0.840 53.134 20.689 1.975 -99.200 -91.000 HIS 34 0.900 57.091 20.226 11.280 -99.200 -91.000 TYR 53 0.840 79.643 -8.483 27.926 -99.200 -91.000 PHE 54 1.000 81.822 -0.645 25.010 -99.200 -91.000 PHE 76 1.000 92.672 -19.052 12.858 -99.200 -91.000 HIS 77 0.900 91.618 -20.481 3.768 -99.200 -91.000 HIS 81 0.900 97.008 -14.003 -4.127 -99.200 -91.000 PHE 87 1.000 92.419 -4.577 16.452 -99.200 -91.000 PHE 90 1.000 83.379 -8.078 16.256 -99.200 -91.000 TYR 93 0.840 71.717 -3.031 25.683 -99.200 -91.000 TRP 97 1.040 66.000 -8.674 32.067 -99.200 -91.000 TRP6 97 1.020 64.111 -9.295 30.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g96A1 VAL 10 HA -0.03 -0.14 0.25 -0.75 4.13 3.45 1g96A1 VAL 10 HB -0.03 0.01 0.07 -0.04 2.12 2.13 1g96A1 VAL 10 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 1g96A1 VAL 10 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 1g96A1 GLY 11 H -0.06 -0.02 0.15 -0.55 8.43 7.96 1g96A1 GLY 11 HA2 -0.12 0.19 0.75 -0.51 4.01 4.32 1g96A1 GLY 11 HA3 -0.19 -0.01 0.32 -0.51 4.01 3.62 1g96A1 GLY 12 H -0.04 -0.08 0.09 -0.55 8.43 7.85 1g96A1 GLY 12 HA2 -0.02 0.09 0.47 -0.51 4.01 4.04 1g96A1 GLY 12 HA3 -0.01 0.00 0.37 -0.51 4.01 3.87 1g96A1 PRO 13 HA 0.00 0.19 0.38 -0.51 4.44 4.50 1g96A1 PRO 13 HB2 0.01 -0.03 -0.16 -0.04 2.28 2.06 1g96A1 PRO 13 HB3 0.01 -0.01 -0.17 -0.04 2.02 1.81 1g96A1 PRO 13 HG2 0.02 0.03 -0.03 -0.04 2.03 2.01 1g96A1 PRO 13 HG3 0.03 0.06 -0.04 -0.04 2.03 2.03 1g96A1 PRO 13 HD2 0.01 0.09 0.12 -0.04 3.68 3.85 1g96A1 PRO 13 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 1g96A1 MET 14 H 0.00 0.44 0.33 -0.55 8.47 8.70 1g96A1 MET 14 HA -0.00 0.11 0.94 -0.75 4.52 4.82 1g96A1 MET 14 HB2 -0.01 0.01 0.12 -0.04 2.15 2.23 1g96A1 MET 14 HB3 -0.01 0.03 -0.01 -0.04 2.03 2.01 1g96A1 MET 14 HG2 -0.01 -0.04 0.01 -0.04 2.63 2.54 1g96A1 MET 14 HG3 -0.02 0.20 -0.46 -0.04 2.56 2.24 1g96A1 MET 14 HE3 -0.02 0.04 -0.01 -0.04 2.10 2.07 1g96A1 ASP 15 H -0.00 0.12 0.17 -0.55 8.40 8.13 1g96A1 ASP 15 HA 0.00 0.23 0.54 -0.75 4.63 4.65 1g96A1 ASP 15 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 1g96A1 ASP 15 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 1g96A1 ALA 16 H 0.00 0.59 0.34 -0.55 8.40 8.79 1g96A1 ALA 16 HA 0.00 0.06 0.59 -0.75 4.34 4.24 1g96A1 ALA 16 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1g96A1 SER 17 H 0.00 0.10 0.17 -0.55 8.46 8.19 1g96A1 SER 17 HA 0.00 0.18 0.60 -0.75 4.49 4.52 1g96A1 SER 17 HB2 0.00 0.11 0.17 -0.04 3.95 4.19 1g96A1 SER 17 HB3 0.00 0.10 0.17 -0.04 3.93 4.16 1g96A1 VAL 18 H 0.00 0.22 0.17 -0.55 8.24 8.08 1g96A1 VAL 18 HA 0.01 0.11 0.41 -0.75 4.13 3.90 1g96A1 VAL 18 HB 0.01 0.02 0.08 -0.04 2.12 2.18 1g96A1 VAL 18 HG13 0.00 0.02 0.06 -0.04 0.97 1.01 1g96A1 VAL 18 HG23 0.00 0.00 -0.10 -0.04 0.95 0.82 1g96A1 GLU 19 H 0.00 -0.14 -0.57 -0.55 8.60 7.35 1g96A1 GLU 19 HA 0.01 0.19 0.53 -0.75 4.29 4.26 1g96A1 GLU 19 HB2 0.00 -0.10 0.06 -0.04 2.09 2.01 1g96A1 GLU 19 HB3 0.00 0.05 -0.05 -0.04 1.99 1.96 1g96A1 GLU 19 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.20 1g96A1 GLU 19 HG3 0.00 0.05 -0.01 -0.04 2.34 2.35 1g96A1 GLU 20 H 0.01 -0.02 -0.10 -0.55 8.60 7.94 1g96A1 GLU 20 HA 0.00 0.03 0.39 -0.75 4.29 3.96 1g96A1 GLU 20 HB2 0.00 -0.03 0.17 -0.04 2.09 2.20 1g96A1 GLU 20 HB3 0.01 0.09 0.08 -0.04 1.99 2.12 1g96A1 GLU 20 HG2 0.00 -0.18 -0.04 -0.04 2.34 2.08 1g96A1 GLU 20 HG3 0.00 0.05 0.08 -0.04 2.34 2.44 1g96A1 GLU 21 H 0.01 0.13 0.20 -0.55 8.60 8.40 1g96A1 GLU 21 HA 0.01 0.19 0.46 -0.75 4.29 4.19 1g96A1 GLU 21 HB2 0.01 0.08 0.15 -0.04 2.09 2.28 1g96A1 GLU 21 HB3 0.01 -0.03 0.15 -0.04 1.99 2.07 1g96A1 GLU 21 HG2 0.01 -0.02 -0.38 -0.04 2.34 1.91 1g96A1 GLU 21 HG3 0.01 0.01 0.03 -0.04 2.34 2.36 1g96A1 GLY 22 H 0.01 0.10 -0.16 -0.55 8.43 7.83 1g96A1 GLY 22 HA2 0.00 0.12 0.45 -0.51 4.01 4.07 1g96A1 GLY 22 HA3 0.00 0.08 0.25 -0.51 4.01 3.83 1g96A1 VAL 23 H 0.01 0.17 -0.36 -0.55 8.24 7.51 1g96A1 VAL 23 HA 0.02 0.08 0.43 -0.75 4.13 3.90 1g96A1 VAL 23 HB 0.01 0.23 0.00 -0.04 2.12 2.33 1g96A1 VAL 23 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1g96A1 VAL 23 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1g96A1 ARG 24 H 0.02 0.48 -0.13 -0.55 8.46 8.26 1g96A1 ARG 24 HA 0.02 0.01 0.33 -0.75 4.34 3.95 1g96A1 ARG 24 HB2 0.02 0.20 0.04 -0.04 1.90 2.12 1g96A1 ARG 24 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 1g96A1 ARG 24 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1g96A1 ARG 24 HG3 0.02 -0.06 -0.02 -0.04 1.67 1.57 1g96A1 ARG 24 HD2 0.01 0.20 0.09 -0.04 3.22 3.48 1g96A1 ARG 24 HD3 0.01 -0.03 0.03 -0.04 3.22 3.20 1g96A1 ARG 25 H 0.03 0.53 -0.33 -0.55 8.46 8.14 1g96A1 ARG 25 HA 0.05 0.04 0.50 -0.75 4.34 4.18 1g96A1 ARG 25 HB2 0.02 0.05 0.12 -0.04 1.90 2.04 1g96A1 ARG 25 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 1g96A1 ARG 25 HG2 0.03 -0.03 0.01 -0.04 1.67 1.64 1g96A1 ARG 25 HG3 0.02 0.16 0.05 -0.04 1.67 1.86 1g96A1 ARG 25 HD2 0.00 -0.04 -0.05 -0.04 3.22 3.10 1g96A1 ARG 25 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1g96A1 ALA 26 H 0.04 0.45 -0.19 -0.55 8.40 8.16 1g96A1 ALA 26 HA 0.12 0.01 0.46 -0.75 4.34 4.18 1g96A1 ALA 26 HB3 0.05 0.02 0.18 -0.04 1.41 1.62 1g96A1 LEU 27 H 0.06 0.76 -0.05 -0.55 8.37 8.59 1g96A1 LEU 27 HA 0.05 -0.00 0.41 -0.75 4.35 4.06 1g96A1 LEU 27 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 1g96A1 LEU 27 HB3 0.03 0.14 0.12 -0.04 1.64 1.90 1g96A1 LEU 27 HG 0.01 -0.03 -0.26 -0.04 1.64 1.32 1g96A1 LEU 27 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 1g96A1 LEU 27 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1g96A1 ASP 28 H 0.07 0.56 -0.07 -0.55 8.40 8.41 1g96A1 ASP 28 HA 0.05 -0.02 0.41 -0.75 4.63 4.32 1g96A1 ASP 28 HB2 0.08 0.10 0.13 -0.04 2.71 2.98 1g96A1 ASP 28 HB3 0.07 -0.03 0.02 -0.04 2.70 2.72 1g96A1 PHE 29 H 0.21 0.48 -0.40 -0.55 8.34 8.07 1g96A1 PHE 29 HA 0.03 0.02 0.47 -0.75 4.62 4.38 1g96A1 PHE 29 HB2 0.02 0.03 0.14 -0.04 3.15 3.29 1g96A1 PHE 29 HB3 0.02 0.14 0.28 -0.04 3.06 3.45 1g96A1 PHE 29 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 1g96A1 PHE 29 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1g96A1 PHE 29 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1g96A1 ALA 30 H 0.13 0.75 0.08 -0.55 8.40 8.81 1g96A1 ALA 30 HA -0.20 0.00 0.38 -0.75 4.34 3.77 1g96A1 ALA 30 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1g96A1 VAL 31 H -0.02 0.72 -0.05 -0.55 8.24 8.35 1g96A1 VAL 31 HA -0.02 -0.03 0.37 -0.75 4.13 3.70 1g96A1 VAL 31 HB 0.00 0.11 0.13 -0.04 2.12 2.32 1g96A1 VAL 31 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1g96A1 VAL 31 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.85 1g96A1 GLY 32 H -0.06 0.49 -0.36 -0.55 8.43 7.95 1g96A1 GLY 32 HA2 0.02 -0.02 0.45 -0.51 4.01 3.95 1g96A1 GLY 32 HA3 -0.05 0.07 0.39 -0.51 4.01 3.91 1g96A1 GLU 33 H -0.30 0.64 -0.04 -0.55 8.60 8.35 1g96A1 GLU 33 HA -0.14 0.01 0.43 -0.75 4.29 3.83 1g96A1 GLU 33 HB2 -0.32 0.09 0.17 -0.04 2.09 2.00 1g96A1 GLU 33 HB3 -0.17 -0.05 0.03 -0.04 1.99 1.76 1g96A1 GLU 33 HG2 -1.14 0.15 0.04 -0.04 2.34 1.35 1g96A1 GLU 33 HG3 -0.66 -0.06 -0.01 -0.04 2.34 1.57 1g96A1 TYR 34 H 0.04 0.55 -0.12 -0.55 8.29 8.21 1g96A1 TYR 34 HA -0.06 0.00 0.41 -0.75 4.56 4.16 1g96A1 TYR 34 HB2 -0.06 -0.01 0.08 -0.04 3.06 3.02 1g96A1 TYR 34 HB3 -0.08 0.12 0.19 -0.04 2.98 3.17 1g96A1 TYR 34 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 1g96A1 TYR 34 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.72 1g96A1 ASN 35 H 0.08 0.58 -0.05 -0.55 8.53 8.59 1g96A1 ASN 35 HA -0.06 -0.03 0.43 -0.75 4.76 4.35 1g96A1 ASN 35 HB2 0.04 0.15 0.24 -0.04 2.88 3.27 1g96A1 ASN 35 HB3 0.05 -0.00 0.03 -0.04 2.79 2.83 1g96A1 ASN 35 HD21 -0.39 0.41 0.17 -0.04 7.03 7.17 1g96A1 ASN 35 HD22 -0.02 0.06 0.04 -0.04 7.74 7.79 1g96A1 LYS 36 H -0.04 0.53 -0.11 -0.55 8.42 8.25 1g96A1 LYS 36 HA -0.03 -0.00 0.38 -0.75 4.32 3.92 1g96A1 LYS 36 HB2 -0.03 0.06 0.15 -0.04 1.87 2.00 1g96A1 LYS 36 HB3 -0.06 0.09 0.15 -0.04 1.79 1.93 1g96A1 LYS 36 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.37 1g96A1 LYS 36 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.42 1g96A1 LYS 36 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.59 1g96A1 LYS 36 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.61 1g96A1 LYS 36 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1g96A1 LYS 36 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1g96A1 ALA 37 H -0.12 0.36 -0.34 -0.55 8.40 7.75 1g96A1 ALA 37 HA -0.07 0.10 0.63 -0.75 4.34 4.24 1g96A1 ALA 37 HB3 -0.10 -0.04 0.10 -0.04 1.41 1.33 1g96A1 SER 38 H -0.20 0.36 -0.20 -0.55 8.46 7.87 1g96A1 SER 38 HA -0.20 -0.02 0.57 -0.75 4.49 4.09 1g96A1 SER 38 HB2 -0.47 -0.08 0.12 -0.04 3.95 3.48 1g96A1 SER 38 HB3 -0.26 0.24 0.23 -0.04 3.93 4.10 1g96A1 ASN 39 H -0.09 0.05 0.19 -0.55 8.53 8.14 1g96A1 ASN 39 HA -0.05 0.26 0.71 -0.75 4.76 4.93 1g96A1 ASN 39 HB2 -0.04 -0.07 0.06 -0.04 2.88 2.80 1g96A1 ASN 39 HB3 -0.03 -0.03 0.14 -0.04 2.79 2.83 1g96A1 ASN 39 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1g96A1 ASN 39 HD22 -0.03 -0.05 0.04 -0.04 7.74 7.65 1g96A1 ASP 40 H -0.05 0.01 -0.16 -0.55 8.40 7.65 1g96A1 ASP 40 HA -0.00 0.01 0.60 -0.75 4.63 4.48 1g96A1 ASP 40 HB2 0.01 -0.06 0.11 -0.04 2.71 2.72 1g96A1 ASP 40 HB3 0.02 0.21 0.06 -0.04 2.70 2.94 1g96A1 MET 41 H -0.09 0.07 0.19 -0.55 8.47 8.09 1g96A1 MET 41 HA -0.10 0.19 0.53 -0.75 4.52 4.39 1g96A1 MET 41 HB2 -0.22 -0.00 0.10 -0.04 2.15 1.99 1g96A1 MET 41 HB3 -0.14 0.04 0.11 -0.04 2.03 1.99 1g96A1 MET 41 HG2 -0.34 -0.08 0.12 -0.04 2.63 2.28 1g96A1 MET 41 HG3 -0.92 -0.00 -0.15 -0.04 2.56 1.44 1g96A1 MET 41 HE3 -0.18 -0.01 -0.01 -0.04 2.10 1.86 1g96A1 TYR 42 H -0.03 -0.06 -0.16 -0.55 8.29 7.49 1g96A1 TYR 42 HA 0.05 0.12 0.62 -0.75 4.56 4.59 1g96A1 TYR 42 HB2 0.02 -0.05 -0.03 -0.04 3.06 2.96 1g96A1 TYR 42 HB3 0.04 0.11 -0.04 -0.04 2.98 3.04 1g96A1 TYR 42 HD2 0.02 -0.00 0.02 -0.04 7.15 7.15 1g96A1 TYR 42 HE2 0.01 0.00 -0.01 -0.04 6.85 6.82 1g96A1 HIS 43 H 0.29 0.10 0.13 -0.55 8.41 8.39 1g96A1 HIS 43 HA 0.08 0.15 0.61 -0.75 4.63 4.71 1g96A1 HIS 43 HB2 0.05 0.04 0.05 -0.04 3.26 3.37 1g96A1 HIS 43 HB3 0.07 -0.06 0.12 -0.04 3.20 3.29 1g96A1 HIS 43 HD2 0.04 -0.10 -0.31 -0.04 6.97 6.56 1g96A1 HIS 43 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 1g96A1 SER 44 H -0.34 0.20 0.18 -0.55 8.46 7.95 1g96A1 SER 44 HA -0.05 0.15 0.80 -0.75 4.49 4.64 1g96A1 SER 44 HB2 0.07 0.01 0.06 -0.04 3.95 4.05 1g96A1 SER 44 HB3 -0.08 -0.00 -0.01 -0.04 3.93 3.80 1g96A1 ARG 45 H -0.06 0.28 0.15 -0.55 8.46 8.27 1g96A1 ARG 45 HA -0.07 0.13 0.55 -0.75 4.34 4.20 1g96A1 ARG 45 HB2 0.07 -0.06 0.10 -0.04 1.90 1.98 1g96A1 ARG 45 HB3 0.15 0.10 -0.23 -0.04 1.80 1.77 1g96A1 ARG 45 HG2 0.04 -0.06 -0.12 -0.04 1.67 1.49 1g96A1 ARG 45 HG3 0.03 0.14 -0.27 -0.04 1.67 1.53 1g96A1 ARG 45 HD2 0.08 -0.00 -0.06 -0.04 3.22 3.19 1g96A1 ARG 45 HD3 0.16 0.00 -0.13 -0.04 3.22 3.22 1g96A1 ALA 46 H -0.01 0.14 0.08 -0.55 8.40 8.05 1g96A1 ALA 46 HA -0.06 0.01 0.47 -0.75 4.34 4.01 1g96A1 ALA 46 HB3 -0.02 0.00 -0.02 -0.04 1.41 1.33 1g96A1 LEU 47 H -0.04 0.06 0.23 -0.55 8.37 8.08 1g96A1 LEU 47 HA -0.01 0.15 0.65 -0.75 4.35 4.39 1g96A1 LEU 47 HB2 -0.04 0.03 0.19 -0.04 1.64 1.78 1g96A1 LEU 47 HB3 -0.03 -0.01 0.10 -0.04 1.64 1.66 1g96A1 LEU 47 HG -0.02 -0.01 -0.00 -0.04 1.64 1.57 1g96A1 LEU 47 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 1g96A1 LEU 47 HD23 -0.02 0.00 0.03 -0.04 0.89 0.85 1g96A1 GLN 48 H -0.03 0.10 0.11 -0.55 8.47 8.10 1g96A1 GLN 48 HA -0.01 0.12 0.54 -0.75 4.36 4.25 1g96A1 GLN 48 HB2 -0.01 0.16 -0.21 -0.04 2.15 2.05 1g96A1 GLN 48 HB3 -0.02 -0.05 -0.07 -0.04 2.02 1.84 1g96A1 GLN 48 HG2 -0.01 -0.03 -0.65 -0.04 2.40 1.67 1g96A1 GLN 48 HG3 -0.01 0.04 -0.09 -0.04 2.39 2.29 1g96A1 GLN 48 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1g96A1 GLN 48 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.61 1g96A1 VAL 49 H -0.01 0.22 0.04 -0.55 8.24 7.94 1g96A1 VAL 49 HA -0.01 0.11 0.68 -0.75 4.13 4.15 1g96A1 VAL 49 HB -0.00 -0.01 0.15 -0.04 2.12 2.22 1g96A1 VAL 49 HG13 -0.00 -0.00 -0.24 -0.04 0.97 0.69 1g96A1 VAL 49 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1g96A1 VAL 50 H -0.01 0.20 0.09 -0.55 8.24 7.97 1g96A1 VAL 50 HA -0.01 0.14 0.46 -0.75 4.13 3.98 1g96A1 VAL 50 HB -0.01 0.01 0.06 -0.04 2.12 2.14 1g96A1 VAL 50 HG13 -0.01 0.01 0.03 -0.04 0.97 0.95 1g96A1 VAL 50 HG23 -0.00 -0.01 -0.17 -0.04 0.95 0.73 1g96A1 ARG 51 H -0.00 0.17 -0.07 -0.55 8.46 8.00 1g96A1 ARG 51 HA 0.00 0.11 0.62 -0.75 4.34 4.32 1g96A1 ARG 51 HB2 -0.00 0.08 -0.34 -0.04 1.90 1.59 1g96A1 ARG 51 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.70 1g96A1 ARG 51 HG2 0.00 -0.02 -0.19 -0.04 1.67 1.42 1g96A1 ARG 51 HG3 0.00 0.04 -0.00 -0.04 1.67 1.66 1g96A1 ARG 51 HD2 0.00 0.01 -0.08 -0.04 3.22 3.10 1g96A1 ARG 51 HD3 0.00 -0.02 -0.11 -0.04 3.22 3.05 1g96A1 ALA 52 H 0.00 0.26 0.11 -0.55 8.40 8.22 1g96A1 ALA 52 HA 0.01 0.15 0.77 -0.75 4.34 4.51 1g96A1 ALA 52 HB3 0.01 0.05 -0.06 -0.04 1.41 1.36 1g96A1 ARG 53 H 0.01 0.27 0.10 -0.55 8.46 8.29 1g96A1 ARG 53 HA 0.01 0.24 0.57 -0.75 4.34 4.41 1g96A1 ARG 53 HB2 0.01 0.01 -0.12 -0.04 1.90 1.76 1g96A1 ARG 53 HB3 0.01 -0.02 -0.22 -0.04 1.80 1.52 1g96A1 ARG 53 HG2 0.00 0.07 -0.32 -0.04 1.67 1.38 1g96A1 ARG 53 HG3 0.01 -0.11 -0.58 -0.04 1.67 0.94 1g96A1 ARG 53 HD2 0.00 0.04 -0.29 -0.04 3.22 2.94 1g96A1 ARG 53 HD3 0.00 0.00 -0.16 -0.04 3.22 3.03 1g96A1 LYS 54 H 0.01 0.71 0.30 -0.55 8.42 8.87 1g96A1 LYS 54 HA 0.01 0.18 0.86 -0.75 4.32 4.63 1g96A1 LYS 54 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1g96A1 LYS 54 HB3 0.01 -0.02 -0.19 -0.04 1.79 1.54 1g96A1 LYS 54 HG2 0.00 0.21 0.03 -0.04 1.46 1.66 1g96A1 LYS 54 HG3 0.00 -0.00 -0.22 -0.04 1.46 1.19 1g96A1 LYS 54 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1g96A1 LYS 54 HD3 0.00 -0.07 -0.07 -0.04 1.68 1.50 1g96A1 LYS 54 HE2 -0.00 0.15 -0.00 -0.04 2.99 3.09 1g96A1 LYS 54 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 1g96A1 GLN 55 H 0.02 0.25 0.10 -0.55 8.47 8.30 1g96A1 GLN 55 HA 0.00 0.12 0.64 -0.75 4.36 4.36 1g96A1 GLN 55 HB2 0.01 0.14 -0.09 -0.04 2.15 2.17 1g96A1 GLN 55 HB3 0.02 -0.11 -0.27 -0.04 2.02 1.62 1g96A1 GLN 55 HG2 0.05 -0.10 -0.32 -0.04 2.40 1.99 1g96A1 GLN 55 HG3 0.02 0.19 -0.41 -0.04 2.39 2.15 1g96A1 GLN 55 HE21 0.10 -0.00 -0.09 -0.04 6.97 6.94 1g96A1 GLN 55 HE22 0.08 -0.05 -0.11 -0.04 7.69 7.57 1g96A1 ILE 56 H 0.00 0.19 0.11 -0.55 8.25 8.01 1g96A1 ILE 56 HA 0.03 0.07 0.73 -0.75 4.18 4.25 1g96A1 ILE 56 HB 0.00 0.03 0.11 -0.04 1.89 1.98 1g96A1 ILE 56 HG12 0.01 0.01 -0.04 -0.04 1.49 1.43 1g96A1 ILE 56 HG13 0.00 -0.09 -0.00 -0.04 1.21 1.08 1g96A1 ILE 56 HG23 0.02 0.01 -0.06 -0.04 0.93 0.86 1g96A1 ILE 56 HD13 -0.00 0.01 -0.00 -0.04 0.88 0.85 1g96A1 VAL 57 H 0.06 0.20 0.23 -0.55 8.24 8.18 1g96A1 VAL 57 HA 0.11 0.19 0.89 -0.75 4.13 4.57 1g96A1 VAL 57 HB 0.20 0.02 -0.02 -0.04 2.12 2.29 1g96A1 VAL 57 HG13 0.13 0.02 -0.28 -0.04 0.97 0.80 1g96A1 VAL 57 HG23 0.10 -0.00 -0.02 -0.04 0.95 0.99 1g96A1 ALA 58 H 0.18 0.29 0.22 -0.55 8.40 8.54 1g96A1 ALA 58 HA 0.11 0.15 0.83 -0.75 4.34 4.67 1g96A1 ALA 58 HB3 0.08 0.01 0.02 -0.04 1.41 1.47 1g96A1 GLY 59 H 0.09 0.31 0.24 -0.55 8.43 8.52 1g96A1 GLY 59 HA2 -0.12 0.09 0.73 -0.51 4.01 4.19 1g96A1 GLY 59 HA3 -0.30 0.05 0.35 -0.51 4.01 3.61 1g96A1 VAL 60 H -0.31 0.67 0.39 -0.55 8.24 8.44 1g96A1 VAL 60 HA -0.12 0.19 1.10 -0.75 4.13 4.55 1g96A1 VAL 60 HB -0.37 -0.05 0.09 -0.04 2.12 1.75 1g96A1 VAL 60 HG13 -0.44 0.04 -0.06 -0.04 0.97 0.47 1g96A1 VAL 60 HG23 -0.10 0.02 -0.10 -0.04 0.95 0.73 1g96A1 ASN 61 H -0.12 0.18 0.19 -0.55 8.53 8.23 1g96A1 ASN 61 HA -0.18 0.26 0.91 -0.75 4.76 4.99 1g96A1 ASN 61 HB2 -0.01 -0.02 0.15 -0.04 2.88 2.96 1g96A1 ASN 61 HB3 -0.91 0.03 -0.08 -0.04 2.79 1.78 1g96A1 ASN 61 HD21 0.11 0.01 -0.05 -0.04 7.03 7.06 1g96A1 ASN 61 HD22 0.18 0.01 -0.00 -0.04 7.74 7.89 1g96A1 TYR 62 H -0.16 0.71 0.43 -0.55 8.29 8.72 1g96A1 TYR 62 HA -0.05 0.16 0.94 -0.75 4.56 4.86 1g96A1 TYR 62 HB2 -0.09 -0.07 0.25 -0.04 3.06 3.11 1g96A1 TYR 62 HB3 -0.03 0.01 0.01 -0.04 2.98 2.92 1g96A1 TYR 62 HD2 -0.04 0.02 0.01 -0.04 7.15 7.09 1g96A1 TYR 62 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 1g96A1 PHE 63 H 0.27 0.22 0.10 -0.55 8.34 8.37 1g96A1 PHE 63 HA 0.10 0.31 1.11 -0.75 4.62 5.39 1g96A1 PHE 63 HB2 0.05 -0.01 0.20 -0.04 3.15 3.35 1g96A1 PHE 63 HB3 0.05 0.02 0.01 -0.04 3.06 3.10 1g96A1 PHE 63 HD2 0.03 0.04 -0.06 -0.04 7.28 7.25 1g96A1 PHE 63 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1g96A1 PHE 63 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 1g96A1 LEU 64 H 0.18 0.74 0.26 -0.55 8.37 9.01 1g96A1 LEU 64 HA 0.12 0.17 0.96 -0.75 4.35 4.84 1g96A1 LEU 64 HB2 0.23 -0.06 0.07 -0.04 1.64 1.84 1g96A1 LEU 64 HB3 0.10 0.04 -0.05 -0.04 1.64 1.70 1g96A1 LEU 64 HG 0.14 -0.01 -0.18 -0.04 1.64 1.55 1g96A1 LEU 64 HD13 0.05 0.00 -0.07 -0.04 0.93 0.86 1g96A1 LEU 64 HD23 0.10 0.03 -0.20 -0.04 0.89 0.77 1g96A1 ASP 65 H 0.04 0.25 0.18 -0.55 8.40 8.32 1g96A1 ASP 65 HA -0.21 0.24 0.96 -0.75 4.63 4.87 1g96A1 ASP 65 HB2 0.08 -0.02 0.23 -0.04 2.71 2.96 1g96A1 ASP 65 HB3 0.19 0.01 0.08 -0.04 2.70 2.94 1g96A1 VAL 66 H -0.53 0.79 0.31 -0.55 8.24 8.27 1g96A1 VAL 66 HA -0.17 0.16 1.02 -0.75 4.13 4.39 1g96A1 VAL 66 HB -0.14 -0.01 -0.05 -0.04 2.12 1.88 1g96A1 VAL 66 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.66 1g96A1 VAL 66 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.66 1g96A1 GLU 67 H -0.10 0.21 0.21 -0.55 8.60 8.38 1g96A1 GLU 67 HA -0.15 0.21 1.04 -0.75 4.29 4.64 1g96A1 GLU 67 HB2 0.00 -0.04 0.15 -0.04 2.09 2.17 1g96A1 GLU 67 HB3 -0.03 0.02 0.05 -0.04 1.99 1.99 1g96A1 GLU 67 HG2 0.22 -0.02 0.02 -0.04 2.34 2.52 1g96A1 GLU 67 HG3 0.17 -0.02 -0.01 -0.04 2.34 2.44 1g96A1 LEU 68 H -0.05 0.92 0.44 -0.55 8.37 9.13 1g96A1 LEU 68 HA 0.02 0.20 1.02 -0.75 4.35 4.84 1g96A1 LEU 68 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 1g96A1 LEU 68 HB3 0.07 0.04 -0.10 -0.04 1.64 1.61 1g96A1 LEU 68 HG 0.06 -0.02 -0.21 -0.04 1.64 1.43 1g96A1 LEU 68 HD13 0.16 -0.00 -0.12 -0.04 0.93 0.93 1g96A1 LEU 68 HD23 0.11 0.03 -0.10 -0.04 0.89 0.89 1g96A1 GLY 69 H 0.10 0.25 0.20 -0.55 8.43 8.44 1g96A1 GLY 69 HA2 -0.02 0.25 1.12 -0.51 4.01 4.86 1g96A1 GLY 69 HA3 -0.27 0.03 0.31 -0.51 4.01 3.58 1g96A1 ARG 70 H 0.13 0.55 0.33 -0.55 8.46 8.92 1g96A1 ARG 70 HA 0.15 0.03 0.62 -0.75 4.34 4.39 1g96A1 ARG 70 HB2 0.12 -0.04 0.08 -0.04 1.90 2.01 1g96A1 ARG 70 HB3 0.18 -0.07 0.29 -0.04 1.80 2.16 1g96A1 ARG 70 HG2 0.45 0.05 -0.05 -0.04 1.67 2.07 1g96A1 ARG 70 HG3 0.17 0.01 0.06 -0.04 1.67 1.87 1g96A1 ARG 70 HD2 0.12 -0.04 -0.00 -0.04 3.22 3.25 1g96A1 ARG 70 HD3 0.09 -0.07 -0.01 -0.04 3.22 3.19 1g96A1 THR 71 H 0.06 0.11 0.18 -0.55 8.28 8.09 1g96A1 THR 71 HA -0.08 0.09 0.71 -0.75 4.39 4.36 1g96A1 THR 71 HB -0.25 0.06 -0.14 -0.04 4.32 3.94 1g96A1 THR 71 HG23 -0.24 0.03 -0.05 -0.04 1.22 0.92 1g96A1 THR 72 H -0.28 0.57 0.14 -0.55 8.28 8.16 1g96A1 THR 72 HA -1.10 0.10 0.46 -0.75 4.39 3.10 1g96A1 THR 72 HB -0.16 -0.07 0.09 -0.04 4.32 4.14 1g96A1 THR 72 HG23 -0.28 0.01 -0.23 -0.04 1.22 0.68 1g96A1 CYS 73 H -0.15 0.04 -0.28 -0.55 8.50 7.56 1g96A1 CYS 73 HA -0.05 0.09 0.67 -0.75 4.58 4.53 1g96A1 CYS 73 HB2 -0.08 -0.03 -0.01 -0.04 2.97 2.81 1g96A1 CYS 73 HB3 -0.05 0.13 -0.11 -0.04 2.97 2.91 1g96A1 THR 74 H -0.01 0.09 0.13 -0.55 8.28 7.94 1g96A1 THR 74 HA 0.01 0.17 0.51 -0.75 4.39 4.33 1g96A1 THR 74 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 1g96A1 THR 74 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 1g96A1 LYS 75 H 0.00 0.17 0.14 -0.55 8.42 8.17 1g96A1 LYS 75 HA -0.01 0.15 0.45 -0.75 4.32 4.16 1g96A1 LYS 75 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1g96A1 LYS 75 HB3 -0.01 0.03 0.12 -0.04 1.79 1.89 1g96A1 LYS 75 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 1g96A1 LYS 75 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1g96A1 LYS 75 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1g96A1 LYS 75 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1g96A1 LYS 75 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1g96A1 LYS 75 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 1g96A1 THR 76 H -0.00 -0.06 -0.55 -0.55 8.28 7.11 1g96A1 THR 76 HA -0.01 0.22 0.67 -0.75 4.39 4.51 1g96A1 THR 76 HB -0.00 0.03 0.15 -0.04 4.32 4.45 1g96A1 THR 76 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.12 1g96A1 GLN 77 H -0.02 0.33 -0.39 -0.55 8.47 7.85 1g96A1 GLN 77 HA -0.01 0.22 0.86 -0.75 4.36 4.67 1g96A1 GLN 77 HB2 -0.02 0.09 0.14 -0.04 2.15 2.31 1g96A1 GLN 77 HB3 -0.01 -0.03 -0.03 -0.04 2.02 1.91 1g96A1 GLN 77 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 1g96A1 GLN 77 HG3 -0.03 0.08 -0.14 -0.04 2.39 2.26 1g96A1 GLN 77 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 1g96A1 GLN 77 HE22 -0.03 0.13 -0.01 -0.04 7.69 7.74 1g96A1 PRO 78 HA -0.03 0.09 0.72 -0.51 4.44 4.71 1g96A1 PRO 78 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1g96A1 PRO 78 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1g96A1 PRO 78 HG2 -0.02 0.04 0.02 -0.04 2.03 2.03 1g96A1 PRO 78 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1g96A1 PRO 78 HD2 -0.02 0.10 0.21 -0.04 3.68 3.92 1g96A1 PRO 78 HD3 -0.02 0.17 0.15 -0.04 3.65 3.92 1g96A1 ASN 79 H -0.03 0.12 0.16 -0.55 8.53 8.23 1g96A1 ASN 79 HA -0.04 -0.03 0.34 -0.75 4.76 4.28 1g96A1 ASN 79 HB2 -0.04 0.43 0.02 -0.04 2.88 3.25 1g96A1 ASN 79 HB3 -0.05 -0.03 0.21 -0.04 2.79 2.89 1g96A1 ASN 79 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 1g96A1 ASN 79 HD22 -0.03 0.06 -0.30 -0.04 7.74 7.43 1g96A1 LEU 80 H -0.04 0.10 -0.01 -0.55 8.37 7.87 1g96A1 LEU 80 HA -0.07 0.13 0.38 -0.75 4.35 4.04 1g96A1 LEU 80 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.58 1g96A1 LEU 80 HB3 -0.05 0.05 0.02 -0.04 1.64 1.62 1g96A1 LEU 80 HG -0.04 -0.15 -0.05 -0.04 1.64 1.36 1g96A1 LEU 80 HD13 -0.03 0.04 0.02 -0.04 0.93 0.92 1g96A1 LEU 80 HD23 -0.04 0.03 -0.27 -0.04 0.89 0.57 1g96A1 ASP 81 H -0.05 -0.01 -0.18 -0.55 8.40 7.62 1g96A1 ASP 81 HA -0.05 0.08 0.27 -0.75 4.63 4.18 1g96A1 ASP 81 HB2 -0.04 -0.04 -0.01 -0.04 2.71 2.59 1g96A1 ASP 81 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 1g96A1 ASN 82 H -0.07 0.09 -0.39 -0.55 8.53 7.62 1g96A1 ASN 82 HA -0.09 0.19 0.72 -0.75 4.76 4.82 1g96A1 ASN 82 HB2 -0.05 0.01 0.11 -0.04 2.88 2.90 1g96A1 ASN 82 HB3 -0.04 -0.03 -0.06 -0.04 2.79 2.62 1g96A1 ASN 82 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.89 1g96A1 ASN 82 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1g96A1 CYS 83 H -0.14 0.25 -0.27 -0.55 8.50 7.80 1g96A1 CYS 83 HA -0.13 0.06 0.52 -0.75 4.58 4.28 1g96A1 CYS 83 HB2 -0.11 0.10 0.13 -0.04 2.97 3.05 1g96A1 CYS 83 HB3 -0.18 0.04 0.11 -0.04 2.97 2.90 1g96A1 PRO 84 HA -0.21 0.04 0.47 -0.51 4.44 4.23 1g96A1 PRO 84 HB2 -0.09 -0.04 0.02 -0.04 2.28 2.14 1g96A1 PRO 84 HB3 -0.05 0.04 0.08 -0.04 2.02 2.05 1g96A1 PRO 84 HG2 -0.06 0.00 0.08 -0.04 2.03 2.01 1g96A1 PRO 84 HG3 -0.07 0.09 0.10 -0.04 2.03 2.11 1g96A1 PRO 84 HD2 -0.12 0.01 0.19 -0.04 3.68 3.73 1g96A1 PRO 84 HD3 -0.11 0.18 0.29 -0.04 3.65 3.97 1g96A1 PHE 85 H -0.05 0.09 0.16 -0.55 8.34 7.98 1g96A1 PHE 85 HA -0.04 0.08 0.52 -0.75 4.62 4.42 1g96A1 PHE 85 HB2 0.01 -0.06 0.08 -0.04 3.15 3.14 1g96A1 PHE 85 HB3 0.02 0.14 0.07 -0.04 3.06 3.25 1g96A1 PHE 85 HD2 0.00 0.01 -0.26 -0.04 7.28 7.00 1g96A1 PHE 85 HE2 0.00 0.03 -0.01 -0.04 7.38 7.37 1g96A1 PHE 85 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1g96A1 HIS 86 H 0.20 0.60 0.28 -0.55 8.41 8.95 1g96A1 HIS 86 HA 0.06 -0.01 0.42 -0.75 4.63 4.34 1g96A1 HIS 86 HB2 0.08 0.12 -0.02 -0.04 3.26 3.40 1g96A1 HIS 86 HB3 0.05 -0.16 -0.32 -0.04 3.20 2.73 1g96A1 HIS 86 HD2 0.03 -0.12 -0.00 -0.04 6.97 6.84 1g96A1 HIS 86 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 1g96A1 ASP 87 H 0.17 -0.08 0.19 -0.55 8.40 8.13 1g96A1 ASP 87 HA 0.08 0.23 0.74 -0.75 4.63 4.92 1g96A1 ASP 87 HB2 0.05 -0.00 0.09 -0.04 2.71 2.81 1g96A1 ASP 87 HB3 0.08 0.10 -0.17 -0.04 2.70 2.67 1g96A1 GLN 88 H 0.09 -0.12 0.13 -0.55 8.47 8.02 1g96A1 GLN 88 HA 0.03 0.19 0.49 -0.75 4.36 4.32 1g96A1 GLN 88 HB2 0.01 -0.07 0.10 -0.04 2.15 2.14 1g96A1 GLN 88 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 1g96A1 GLN 88 HG2 0.07 -0.05 0.07 -0.04 2.40 2.46 1g96A1 GLN 88 HG3 0.04 0.04 0.05 -0.04 2.39 2.48 1g96A1 GLN 88 HE21 0.03 0.03 0.02 -0.04 6.97 7.00 1g96A1 GLN 88 HE22 0.03 -0.01 0.04 -0.04 7.69 7.70 1g96A1 PRO 89 HA -0.07 0.16 0.44 -0.51 4.44 4.47 1g96A1 PRO 89 HB2 0.13 -0.06 0.15 -0.04 2.28 2.47 1g96A1 PRO 89 HB3 0.00 0.06 0.07 -0.04 2.02 2.12 1g96A1 PRO 89 HG2 0.03 0.03 0.10 -0.04 2.03 2.16 1g96A1 PRO 89 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1g96A1 PRO 89 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1g96A1 PRO 89 HD3 0.02 0.18 0.21 -0.04 3.65 4.02 1g96A1 HIS 90 H 0.13 0.05 -0.06 -0.55 8.41 7.98 1g96A1 HIS 90 HA -0.02 0.45 1.24 -0.75 4.63 5.54 1g96A1 HIS 90 HB2 -0.03 -0.06 0.05 -0.04 3.26 3.18 1g96A1 HIS 90 HB3 -0.03 0.03 0.11 -0.04 3.20 3.28 1g96A1 HIS 90 HD2 -0.01 0.01 0.01 -0.04 6.97 6.94 1g96A1 HIS 90 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1g96A1 LEU 91 H -0.04 -0.03 -0.28 -0.55 8.37 7.47 1g96A1 LEU 91 HA -0.16 0.18 0.59 -0.75 4.35 4.21 1g96A1 LEU 91 HB2 -0.28 -0.12 0.01 -0.04 1.64 1.21 1g96A1 LEU 91 HB3 -1.14 0.05 -0.02 -0.04 1.64 0.48 1g96A1 LEU 91 HG -0.09 -0.11 -0.10 -0.04 1.64 1.30 1g96A1 LEU 91 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.79 1g96A1 LEU 91 HD23 -0.15 0.04 -0.06 -0.04 0.89 0.68 1g96A1 LYS 92 H -0.04 0.40 -0.21 -0.55 8.42 8.01 1g96A1 LYS 92 HA 0.10 0.03 0.40 -0.75 4.32 4.10 1g96A1 LYS 92 HB2 0.07 0.15 -0.15 -0.04 1.87 1.90 1g96A1 LYS 92 HB3 0.05 -0.17 -0.38 -0.04 1.79 1.25 1g96A1 LYS 92 HG2 -0.03 0.12 -0.11 -0.04 1.46 1.40 1g96A1 LYS 92 HG3 -0.01 -0.04 -0.29 -0.04 1.46 1.08 1g96A1 LYS 92 HD2 0.01 0.13 -0.16 -0.04 1.69 1.63 1g96A1 LYS 92 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 1g96A1 LYS 92 HE2 0.00 -0.04 -0.11 -0.04 2.99 2.80 1g96A1 LYS 92 HE3 0.04 0.16 -0.01 -0.04 2.99 3.14 1g96A1 ARG 93 H 0.08 0.22 0.30 -0.55 8.46 8.51 1g96A1 ARG 93 HA 0.01 0.13 0.64 -0.75 4.34 4.37 1g96A1 ARG 93 HB2 0.05 0.04 -0.02 -0.04 1.90 1.93 1g96A1 ARG 93 HB3 0.04 -0.05 -0.11 -0.04 1.80 1.65 1g96A1 ARG 93 HG2 0.02 -0.06 0.06 -0.04 1.67 1.65 1g96A1 ARG 93 HG3 0.01 0.20 -0.09 -0.04 1.67 1.74 1g96A1 ARG 93 HD2 0.03 0.05 -0.07 -0.04 3.22 3.18 1g96A1 ARG 93 HD3 0.03 -0.06 -0.06 -0.04 3.22 3.09 1g96A1 LYS 94 H 0.01 0.30 0.23 -0.55 8.42 8.41 1g96A1 LYS 94 HA -0.01 0.32 1.02 -0.75 4.32 4.89 1g96A1 LYS 94 HB2 -0.02 -0.04 -0.13 -0.04 1.87 1.64 1g96A1 LYS 94 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 1g96A1 LYS 94 HG2 -0.04 -0.02 0.00 -0.04 1.46 1.36 1g96A1 LYS 94 HG3 -0.10 0.02 0.05 -0.04 1.46 1.39 1g96A1 LYS 94 HD2 -0.08 -0.03 -0.06 -0.04 1.69 1.49 1g96A1 LYS 94 HD3 -0.06 0.00 -0.08 -0.04 1.68 1.51 1g96A1 LYS 94 HE2 -0.01 0.10 -0.05 -0.04 2.99 2.98 1g96A1 LYS 94 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 1g96A1 ALA 95 H 0.00 0.66 0.37 -0.55 8.40 8.89 1g96A1 ALA 95 HA 0.04 0.01 0.85 -0.75 4.34 4.48 1g96A1 ALA 95 HB3 0.02 0.01 -0.19 -0.04 1.41 1.20 1g96A1 PHE 96 H 0.15 0.50 0.32 -0.55 8.34 8.75 1g96A1 PHE 96 HA -0.05 0.18 1.05 -0.75 4.62 5.05 1g96A1 PHE 96 HB2 -0.04 -0.01 0.12 -0.04 3.15 3.18 1g96A1 PHE 96 HB3 -0.04 -0.02 0.21 -0.04 3.06 3.16 1g96A1 PHE 96 HD2 -0.05 -0.05 -0.13 -0.04 7.28 7.01 1g96A1 PHE 96 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 1g96A1 PHE 96 HZ -0.03 -0.01 -0.07 -0.04 7.32 7.17 1g96A1 CYS 97 H -0.77 1.03 0.46 -0.55 8.50 8.67 1g96A1 CYS 97 HA -0.26 0.20 1.23 -0.75 4.58 5.00 1g96A1 CYS 97 HB2 -0.77 -0.05 -0.03 -0.04 2.97 2.08 1g96A1 CYS 97 HB3 -0.88 0.05 -0.01 -0.04 2.97 2.09 1g96A1 SER 98 H -0.35 0.62 0.35 -0.55 8.46 8.54 1g96A1 SER 98 HA -0.27 0.34 1.22 -0.75 4.49 5.02 1g96A1 SER 98 HB2 -0.03 -0.06 0.14 -0.04 3.95 3.96 1g96A1 SER 98 HB3 0.01 0.01 -0.01 -0.04 3.93 3.91 1g96A1 PHE 99 H -0.07 0.76 0.36 -0.55 8.34 8.83 1g96A1 PHE 99 HA 0.02 0.30 1.12 -0.75 4.62 5.30 1g96A1 PHE 99 HB2 -0.01 -0.08 0.09 -0.04 3.15 3.11 1g96A1 PHE 99 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.98 1g96A1 PHE 99 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 1g96A1 PHE 99 HE2 -0.03 0.00 -0.14 -0.04 7.38 7.17 1g96A1 PHE 99 HZ -0.03 0.01 -0.14 -0.04 7.32 7.11 1g96A1 GLN 100 H 0.17 0.59 0.34 -0.55 8.47 9.02 1g96A1 GLN 100 HA -0.11 0.43 1.20 -0.75 4.36 5.13 1g96A1 GLN 100 HB2 0.10 0.04 -0.01 -0.04 2.15 2.24 1g96A1 GLN 100 HB3 0.06 -0.16 0.25 -0.04 2.02 2.13 1g96A1 GLN 100 HG2 -0.09 -0.10 -0.30 -0.04 2.40 1.87 1g96A1 GLN 100 HG3 -0.56 0.07 -0.06 -0.04 2.39 1.80 1g96A1 GLN 100 HE21 0.09 0.03 -0.08 -0.04 6.97 6.98 1g96A1 GLN 100 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.48 1g96A1 ILE 101 H -0.05 0.61 0.38 -0.55 8.25 8.64 1g96A1 ILE 101 HA 0.02 0.32 1.16 -0.75 4.18 4.93 1g96A1 ILE 101 HB 0.12 -0.06 0.18 -0.04 1.89 2.09 1g96A1 ILE 101 HG12 -0.07 0.02 -0.09 -0.04 1.49 1.32 1g96A1 ILE 101 HG13 -0.04 0.04 -0.18 -0.04 1.21 0.99 1g96A1 ILE 101 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 1g96A1 ILE 101 HD13 0.05 -0.04 -0.21 -0.04 0.88 0.64 1g96A1 TYR 102 H 0.11 0.74 0.40 -0.55 8.29 8.98 1g96A1 TYR 102 HA -0.09 0.20 0.94 -0.75 4.56 4.86 1g96A1 TYR 102 HB2 -0.05 -0.01 0.02 -0.04 3.06 2.97 1g96A1 TYR 102 HB3 -0.04 -0.03 0.18 -0.04 2.98 3.05 1g96A1 TYR 102 HD2 -0.04 -0.02 -0.16 -0.04 7.15 6.88 1g96A1 TYR 102 HE2 -0.01 -0.02 -0.20 -0.04 6.85 6.59 1g96A1 ALA 103 H -0.28 0.82 0.39 -0.55 8.40 8.77 1g96A1 ALA 103 HA -0.23 0.30 1.07 -0.75 4.34 4.74 1g96A1 ALA 103 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1g96A1 VAL 104 H -0.31 0.53 0.09 -0.55 8.24 8.00 1g96A1 VAL 104 HA -0.28 0.22 0.96 -0.75 4.13 4.27 1g96A1 VAL 104 HB -0.37 -0.04 0.17 -0.04 2.12 1.83 1g96A1 VAL 104 HG13 -0.45 -0.02 0.05 -0.04 0.97 0.51 1g96A1 VAL 104 HG23 -0.23 0.03 -0.19 -0.04 0.95 0.52 1g96A1 PRO 105 HA -0.13 0.07 0.40 -0.51 4.44 4.27 1g96A1 PRO 105 HB2 0.04 -0.05 0.12 -0.04 2.28 2.35 1g96A1 PRO 105 HB3 -0.00 0.07 0.03 -0.04 2.02 2.08 1g96A1 PRO 105 HG2 -0.01 0.07 0.01 -0.04 2.03 2.05 1g96A1 PRO 105 HG3 -0.03 0.05 0.03 -0.04 2.03 2.03 1g96A1 PRO 105 HD2 -0.07 0.16 0.13 -0.04 3.68 3.86 1g96A1 PRO 105 HD3 -0.16 0.23 -0.28 -0.04 3.65 3.39 1g96A1 TRP 106 H 0.07 0.14 -0.04 -0.55 7.97 7.60 1g96A1 TRP 106 HA -0.01 0.08 0.37 -0.75 4.62 4.30 1g96A1 TRP 106 HB2 -0.01 0.04 0.10 -0.04 3.23 3.32 1g96A1 TRP 106 HB3 -0.01 -0.02 0.11 -0.04 3.23 3.27 1g96A1 TRP 106 HD1 -0.02 -0.02 0.02 -0.04 7.22 7.17 1g96A1 TRP 106 HE1 -0.00 0.01 0.03 -0.04 10.20 10.20 1g96A1 TRP 106 HE3 -0.00 0.00 -0.27 -0.04 7.59 7.27 1g96A1 TRP 106 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 1g96A1 TRP 106 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.05 1g96A1 TRP 106 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.11 1g96A1 GLN 107 H -1.32 0.34 -0.34 -0.55 8.47 6.60 1g96A1 GLN 107 HA -0.72 0.19 0.82 -0.75 4.36 3.89 1g96A1 GLN 107 HB2 -3.31 -0.04 0.03 -0.04 2.15 -1.21 1g96A1 GLN 107 HB3 -1.05 0.01 0.10 -0.04 2.02 1.04 1g96A1 GLN 107 HG2 -0.38 -0.01 0.05 -0.04 2.40 2.02 1g96A1 GLN 107 HG3 -0.43 0.03 0.09 -0.04 2.39 2.04 1g96A1 GLN 107 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.97 1g96A1 GLN 107 HE22 0.04 0.01 0.00 -0.04 7.69 7.71 1g96A1 GLY 108 H -0.36 0.43 -0.04 -0.55 8.43 7.91 1g96A1 GLY 108 HA2 -0.16 0.01 0.30 -0.51 4.01 3.65 1g96A1 GLY 108 HA3 -0.14 0.05 0.40 -0.51 4.01 3.81 1g96A1 THR 109 H -0.33 0.10 -0.26 -0.55 8.28 7.25 1g96A1 THR 109 HA -0.13 0.23 0.82 -0.75 4.39 4.56 1g96A1 THR 109 HB -0.11 0.03 0.01 -0.04 4.32 4.21 1g96A1 THR 109 HG23 -0.18 0.05 -0.12 -0.04 1.22 0.92 1g96A1 MET 110 H -0.08 0.34 0.23 -0.55 8.47 8.41 1g96A1 MET 110 HA -0.08 0.22 0.82 -0.75 4.52 4.72 1g96A1 MET 110 HB2 -0.07 0.01 -0.04 -0.04 2.15 2.01 1g96A1 MET 110 HB3 -0.06 -0.02 -0.12 -0.04 2.03 1.79 1g96A1 MET 110 HG2 -0.04 -0.04 -0.08 -0.04 2.63 2.42 1g96A1 MET 110 HG3 -0.08 0.10 -0.27 -0.04 2.56 2.26 1g96A1 MET 110 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.83 1g96A1 THR 111 H 0.02 0.37 0.24 -0.55 8.28 8.35 1g96A1 THR 111 HA 0.00 0.19 0.95 -0.75 4.39 4.78 1g96A1 THR 111 HB 0.17 -0.03 0.11 -0.04 4.32 4.53 1g96A1 THR 111 HG23 0.04 -0.01 -0.31 -0.04 1.22 0.90 1g96A1 LEU 112 H -0.00 0.21 0.11 -0.55 8.37 8.14 1g96A1 LEU 112 HA -0.00 0.14 0.82 -0.75 4.35 4.55 1g96A1 LEU 112 HB2 -0.05 -0.02 0.08 -0.04 1.64 1.60 1g96A1 LEU 112 HB3 -0.01 0.02 0.19 -0.04 1.64 1.79 1g96A1 LEU 112 HG 0.04 0.04 -0.27 -0.04 1.64 1.41 1g96A1 LEU 112 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.83 1g96A1 LEU 112 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1g96A1 SER 113 H 0.03 0.47 0.38 -0.55 8.46 8.79 1g96A1 SER 113 HA 0.02 0.08 0.55 -0.75 4.49 4.38 1g96A1 SER 113 HB2 0.01 -0.02 0.07 -0.04 3.95 3.98 1g96A1 SER 113 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.86 1g96A1 LYS 114 H 0.07 0.28 0.26 -0.55 8.42 8.47 1g96A1 LYS 114 HA 0.07 0.20 0.78 -0.75 4.32 4.61 1g96A1 LYS 114 HB2 0.10 -0.07 0.03 -0.04 1.87 1.89 1g96A1 LYS 114 HB3 0.08 0.01 0.03 -0.04 1.79 1.88 1g96A1 LYS 114 HG2 0.06 -0.06 -0.56 -0.04 1.46 0.86 1g96A1 LYS 114 HG3 0.09 -0.03 -0.10 -0.04 1.46 1.38 1g96A1 LYS 114 HD2 0.05 -0.04 0.01 -0.04 1.69 1.68 1g96A1 LYS 114 HD3 0.05 0.12 0.17 -0.04 1.68 1.98 1g96A1 LYS 114 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1g96A1 LYS 114 HE3 0.04 -0.05 -0.02 -0.04 2.99 2.92 1g96A1 SER 115 H 0.08 0.22 0.08 -0.55 8.46 8.29 1g96A1 SER 115 HA 0.18 0.28 0.75 -0.75 4.49 4.95 1g96A1 SER 115 HB2 0.21 0.06 -0.27 -0.04 3.95 3.91 1g96A1 SER 115 HB3 0.13 -0.00 0.02 -0.04 3.93 4.04 1g96A1 THR 116 H -0.04 0.46 0.32 -0.55 8.28 8.46 1g96A1 THR 116 HA 0.03 0.21 0.81 -0.75 4.39 4.68 1g96A1 THR 116 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 1g96A1 THR 116 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1g96A1 CYS 117 H 0.01 0.31 0.19 -0.55 8.50 8.46 1g96A1 CYS 117 HA -0.05 0.29 0.98 -0.75 4.58 5.05 1g96A1 CYS 117 HB2 0.02 -0.02 -0.03 -0.04 2.97 2.89 1g96A1 CYS 117 HB3 -0.01 0.01 -0.19 -0.04 2.97 2.74 1g96A1 GLN 118 H 0.07 0.64 0.30 -0.55 8.47 8.93 1g96A1 GLN 118 HA 0.03 0.17 1.00 -0.75 4.36 4.81 1g96A1 GLN 118 HB2 0.03 0.05 0.05 -0.04 2.15 2.23 1g96A1 GLN 118 HB3 0.04 -0.02 -0.01 -0.04 2.02 2.00 1g96A1 GLN 118 HG2 0.12 0.01 0.18 -0.04 2.40 2.67 1g96A1 GLN 118 HG3 0.05 -0.00 -0.25 -0.04 2.39 2.14 1g96A1 GLN 118 HE21 -0.07 0.01 -0.03 -0.04 6.97 6.84 1g96A1 GLN 118 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1g96A1 ASP 119 H 0.02 0.17 0.12 -0.55 8.40 8.16 1g96A1 ASP 119 HA 0.03 0.13 0.69 -0.75 4.63 4.73 1g96A1 ASP 119 HB2 0.02 -0.03 0.22 -0.04 2.71 2.87 1g96A1 ASP 119 HB3 0.02 0.03 0.10 -0.04 2.70 2.80 1g96A1 ALA 120 H 0.03 0.24 0.20 -0.55 8.40 8.34 1g96A1 ALA 120 HA 0.01 0.22 0.66 -0.75 4.34 4.47 1g96A1 ALA 120 HB3 0.03 0.00 0.03 -0.04 1.41 1.43