============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 17 1.040 5.517 -7.020 -3.710 -99.200 -91.000 TRP6 17 1.020 3.932 -6.340 -2.100 -99.200 -91.000 TYR 25 0.840 -6.423 -6.420 -6.883 -99.200 -91.000 PHE 33 1.000 5.551 4.177 -5.138 -99.200 -91.000 TRP 37 1.040 0.684 4.466 -3.245 -99.200 -91.000 TRP6 37 1.020 0.712 2.134 -2.889 -99.200 -91.000 PHE 43 1.000 -0.651 2.219 1.466 -99.200 -91.000 HIS 48 0.900 -9.517 -8.583 -2.257 -99.200 -91.000 HIS 49 0.900 -2.493 -10.990 -5.973 -99.200 -91.000 PHE 50 1.000 0.269 -11.160 -0.988 -99.200 -91.000 TYR 57 0.840 -9.515 -3.099 -4.011 -99.200 -91.000 TYR 73 0.840 -2.533 2.982 7.522 -99.200 -91.000 PHE 76 1.000 -1.108 -3.708 4.449 -99.200 -91.000 TYR 104 0.840 2.670 1.214 6.120 -99.200 -91.000 TYR 106 0.840 10.882 0.709 -0.772 -99.200 -91.000 HIS 111 0.900 6.879 -6.425 7.180 -99.200 -91.000 PHE 112 1.000 1.651 -9.118 2.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d89A11 GLY 1 HA2 0.02 0.02 0.09 -0.51 4.01 3.64 2d89A11 GLY 1 HA3 0.03 -0.12 0.14 -0.51 4.01 3.55 2d89A11 SER 2 H 0.02 0.11 -0.10 -0.55 8.46 7.95 2d89A11 SER 2 HA 0.01 0.00 0.43 -0.75 4.49 4.18 2d89A11 SER 2 HB2 0.01 0.24 0.03 -0.04 3.95 4.20 2d89A11 SER 2 HB3 0.01 -0.03 -0.11 -0.04 3.93 3.77 2d89A11 SER 3 H 0.01 0.15 0.08 -0.55 8.46 8.16 2d89A11 SER 3 HA 0.01 0.03 0.33 -0.75 4.49 4.11 2d89A11 SER 3 HB2 0.01 -0.05 -0.12 -0.04 3.95 3.75 2d89A11 SER 3 HB3 0.01 0.20 0.16 -0.04 3.93 4.26 2d89A11 GLY 4 H 0.02 -0.03 -0.22 -0.55 8.43 7.66 2d89A11 GLY 4 HA2 0.03 0.26 0.78 -0.51 4.01 4.57 2d89A11 GLY 4 HA3 0.03 -0.01 0.22 -0.51 4.01 3.75 2d89A11 SER 5 H 0.04 0.24 0.08 -0.55 8.46 8.27 2d89A11 SER 5 HA 0.02 0.14 0.80 -0.75 4.49 4.70 2d89A11 SER 5 HB2 0.04 -0.04 -0.07 -0.04 3.95 3.84 2d89A11 SER 5 HB3 0.03 0.10 -0.07 -0.04 3.93 3.95 2d89A11 SER 6 H 0.02 0.14 0.10 -0.55 8.46 8.17 2d89A11 SER 6 HA 0.02 0.10 0.68 -0.75 4.49 4.53 2d89A11 SER 6 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2d89A11 SER 6 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 2d89A11 GLY 7 H 0.01 0.14 0.11 -0.55 8.43 8.14 2d89A11 GLY 7 HA2 -0.00 0.07 0.38 -0.51 4.01 3.94 2d89A11 GLY 7 HA3 -0.01 0.08 0.44 -0.51 4.01 4.01 2d89A11 PRO 8 HA 0.02 0.10 0.33 -0.51 4.44 4.37 2d89A11 PRO 8 HB2 -0.10 0.01 0.05 -0.04 2.28 2.21 2d89A11 PRO 8 HB3 -0.04 0.09 0.07 -0.04 2.02 2.10 2d89A11 PRO 8 HG2 -0.09 0.04 -0.01 -0.04 2.03 1.93 2d89A11 PRO 8 HG3 -0.07 0.08 0.08 -0.04 2.03 2.08 2d89A11 PRO 8 HD2 -0.03 0.09 0.19 -0.04 3.68 3.88 2d89A11 PRO 8 HD3 -0.02 0.14 0.14 -0.04 3.65 3.86 2d89A11 ASN 9 H -0.03 0.06 -0.91 -0.55 8.53 7.11 2d89A11 ASN 9 HA -0.07 0.07 0.42 -0.75 4.76 4.43 2d89A11 ASN 9 HB2 -0.02 0.09 0.11 -0.04 2.88 3.01 2d89A11 ASN 9 HB3 -0.03 -0.01 0.14 -0.04 2.79 2.84 2d89A11 ASN 9 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.96 2d89A11 ASN 9 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 2d89A11 ALA 10 H 0.01 0.71 -0.39 -0.55 8.40 8.19 2d89A11 ALA 10 HA 0.03 0.02 0.43 -0.75 4.34 4.06 2d89A11 ALA 10 HB3 0.03 0.05 -0.12 -0.04 1.41 1.33 2d89A11 SER 11 H 0.05 0.21 0.09 -0.55 8.46 8.27 2d89A11 SER 11 HA 0.08 0.07 0.35 -0.75 4.49 4.24 2d89A11 SER 11 HB2 0.06 0.04 0.14 -0.04 3.95 4.16 2d89A11 SER 11 HB3 0.09 0.02 0.06 -0.04 3.93 4.05 2d89A11 GLN 12 H 0.08 0.07 -0.40 -0.55 8.47 7.66 2d89A11 GLN 12 HA 0.11 0.03 0.27 -0.75 4.36 4.02 2d89A11 GLN 12 HB2 0.06 -0.02 0.01 -0.04 2.15 2.16 2d89A11 GLN 12 HB3 0.06 0.03 -0.07 -0.04 2.02 2.00 2d89A11 GLN 12 HG2 0.05 0.06 -0.11 -0.04 2.40 2.36 2d89A11 GLN 12 HG3 0.07 -0.01 -0.13 -0.04 2.39 2.28 2d89A11 GLN 12 HE21 0.04 0.02 -0.07 -0.04 6.97 6.92 2d89A11 GLN 12 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 2d89A11 SER 13 H 0.08 0.30 -0.21 -0.55 8.46 8.08 2d89A11 SER 13 HA 0.10 0.01 0.27 -0.75 4.49 4.12 2d89A11 SER 13 HB2 0.07 -0.02 -0.04 -0.04 3.95 3.92 2d89A11 SER 13 HB3 0.06 0.06 0.02 -0.04 3.93 4.03 2d89A11 LEU 14 H 0.12 0.29 -0.31 -0.55 8.37 7.93 2d89A11 LEU 14 HA 0.11 0.09 0.56 -0.75 4.35 4.35 2d89A11 LEU 14 HB2 -0.14 0.03 0.06 -0.04 1.64 1.55 2d89A11 LEU 14 HB3 -0.08 0.06 0.20 -0.04 1.64 1.77 2d89A11 LEU 14 HG 0.12 -0.00 -0.37 -0.04 1.64 1.35 2d89A11 LEU 14 HD13 -0.27 -0.01 -0.10 -0.04 0.93 0.50 2d89A11 LEU 14 HD23 -1.15 -0.00 0.00 -0.04 0.89 -0.30 2d89A11 LEU 15 H 0.23 0.50 0.12 -0.55 8.37 8.68 2d89A11 LEU 15 HA 0.41 -0.07 0.29 -0.75 4.35 4.23 2d89A11 LEU 15 HB2 0.35 -0.06 0.01 -0.04 1.64 1.89 2d89A11 LEU 15 HB3 0.15 0.04 -0.02 -0.04 1.64 1.78 2d89A11 LEU 15 HG 0.02 0.04 0.03 -0.04 1.64 1.69 2d89A11 LEU 15 HD13 -0.16 0.04 -0.04 -0.04 0.93 0.74 2d89A11 LEU 15 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 2d89A11 VAL 16 H 0.16 0.63 -0.70 -0.55 8.24 7.79 2d89A11 VAL 16 HA 0.06 0.02 0.42 -0.75 4.13 3.88 2d89A11 VAL 16 HB 0.13 0.13 0.03 -0.04 2.12 2.37 2d89A11 VAL 16 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.81 2d89A11 VAL 16 HG23 0.07 -0.07 -0.13 -0.04 0.95 0.79 2d89A11 TRP 17 H 0.30 0.43 0.06 -0.55 7.97 8.21 2d89A11 TRP 17 HA 0.04 0.01 0.35 -0.75 4.62 4.26 2d89A11 TRP 17 HB2 0.05 0.14 0.25 -0.04 3.23 3.63 2d89A11 TRP 17 HB3 0.04 -0.07 0.13 -0.04 3.23 3.29 2d89A11 TRP 17 HD1 0.08 0.02 0.02 -0.04 7.22 7.30 2d89A11 TRP 17 HE1 0.19 0.05 -0.02 -0.04 10.20 10.37 2d89A11 TRP 17 HE3 0.03 -0.04 -0.17 -0.04 7.59 7.36 2d89A11 TRP 17 HZ2 0.16 0.05 -0.08 -0.04 7.44 7.53 2d89A11 TRP 17 HZ3 -0.06 -0.06 -0.11 -0.04 7.13 6.85 2d89A11 TRP 17 HH2 -0.52 -0.00 -0.19 -0.04 7.19 6.44 2d89A11 CYS 18 H 0.34 0.36 -0.40 -0.55 8.50 8.25 2d89A11 CYS 18 HA -0.15 0.03 0.38 -0.75 4.58 4.08 2d89A11 CYS 18 HB2 0.43 -0.02 -0.03 -0.04 2.97 3.32 2d89A11 CYS 18 HB3 0.10 0.06 0.02 -0.04 2.97 3.12 2d89A11 LYS 19 H -0.01 0.40 -0.03 -0.55 8.42 8.22 2d89A11 LYS 19 HA -0.16 -0.03 0.13 -0.75 4.32 3.50 2d89A11 LYS 19 HB2 -0.03 0.06 0.11 -0.04 1.87 1.97 2d89A11 LYS 19 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.66 2d89A11 LYS 19 HG2 -0.11 0.02 -0.05 -0.04 1.46 1.28 2d89A11 LYS 19 HG3 -0.07 -0.02 0.09 -0.04 1.46 1.42 2d89A11 LYS 19 HD2 -0.05 -0.02 0.02 -0.04 1.69 1.60 2d89A11 LYS 19 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.49 2d89A11 LYS 19 HE2 -0.07 0.12 0.07 -0.04 2.99 3.06 2d89A11 LYS 19 HE3 -0.04 -0.11 -0.02 -0.04 2.99 2.78 2d89A11 GLU 20 H -0.13 0.47 -1.01 -0.55 8.60 7.39 2d89A11 GLU 20 HA -0.12 0.03 0.48 -0.75 4.29 3.93 2d89A11 GLU 20 HB2 -0.07 0.06 -0.14 -0.04 2.09 1.90 2d89A11 GLU 20 HB3 -0.24 0.07 0.12 -0.04 1.99 1.90 2d89A11 GLU 20 HG2 -0.10 -0.01 -0.12 -0.04 2.34 2.07 2d89A11 GLU 20 HG3 -0.07 -0.03 -0.02 -0.04 2.34 2.18 2d89A11 VAL 21 H -0.47 0.57 0.17 -0.55 8.24 7.96 2d89A11 VAL 21 HA -0.84 0.04 0.42 -0.75 4.13 3.01 2d89A11 VAL 21 HB -0.80 -0.02 0.12 -0.04 2.12 1.38 2d89A11 VAL 21 HG13 -0.81 -0.01 0.07 -0.04 0.97 0.18 2d89A11 VAL 21 HG23 -0.61 0.02 -0.09 -0.04 0.95 0.24 2d89A11 THR 22 H -0.44 0.55 -0.60 -0.55 8.28 7.24 2d89A11 THR 22 HA -1.03 0.15 0.61 -0.75 4.39 3.37 2d89A11 THR 22 HB -0.52 -0.12 -0.03 -0.04 4.32 3.60 2d89A11 THR 22 HG23 -0.71 -0.02 -0.26 -0.04 1.22 0.20 2d89A11 LYS 23 H -0.23 0.39 -0.55 -0.55 8.42 7.47 2d89A11 LYS 23 HA -0.08 0.11 0.52 -0.75 4.32 4.11 2d89A11 LYS 23 HB2 -0.10 0.11 0.18 -0.04 1.87 2.02 2d89A11 LYS 23 HB3 -0.05 -0.10 0.00 -0.04 1.79 1.60 2d89A11 LYS 23 HG2 -0.07 -0.07 0.13 -0.04 1.46 1.40 2d89A11 LYS 23 HG3 -0.11 0.17 0.37 -0.04 1.46 1.85 2d89A11 LYS 23 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.56 2d89A11 LYS 23 HD3 -0.05 -0.00 0.05 -0.04 1.68 1.64 2d89A11 LYS 23 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2d89A11 LYS 23 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.90 2d89A11 ASN 24 H 0.03 0.17 -0.16 -0.55 8.53 8.02 2d89A11 ASN 24 HA -0.01 0.17 0.68 -0.75 4.76 4.85 2d89A11 ASN 24 HB2 -0.04 -0.02 0.19 -0.04 2.88 2.97 2d89A11 ASN 24 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.78 2d89A11 ASN 24 HD21 0.16 0.06 0.01 -0.04 7.03 7.21 2d89A11 ASN 24 HD22 -0.08 -0.04 0.04 -0.04 7.74 7.63 2d89A11 TYR 25 H 0.10 0.40 -0.79 -0.55 8.29 7.45 2d89A11 TYR 25 HA -0.10 0.20 0.81 -0.75 4.56 4.72 2d89A11 TYR 25 HB2 -0.16 0.27 -0.12 -0.04 3.06 3.00 2d89A11 TYR 25 HB3 -0.12 -0.12 -0.06 -0.04 2.98 2.64 2d89A11 TYR 25 HD2 -0.45 -0.15 -0.32 -0.04 7.15 6.20 2d89A11 TYR 25 HE2 -0.57 0.02 0.01 -0.04 6.85 6.27 2d89A11 ARG 26 H 0.13 0.20 0.04 -0.55 8.46 8.28 2d89A11 ARG 26 HA 0.02 0.17 0.96 -0.75 4.34 4.74 2d89A11 ARG 26 HB2 0.04 0.02 0.11 -0.04 1.90 2.03 2d89A11 ARG 26 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.74 2d89A11 ARG 26 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.58 2d89A11 ARG 26 HG3 -0.03 0.02 -0.34 -0.04 1.67 1.28 2d89A11 ARG 26 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2d89A11 ARG 26 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.11 2d89A11 GLY 27 H -0.00 0.21 0.10 -0.55 8.43 8.20 2d89A11 GLY 27 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 2d89A11 GLY 27 HA3 -0.01 0.12 0.57 -0.51 4.01 4.18 2d89A11 VAL 28 H -0.04 0.22 -0.14 -0.55 8.24 7.73 2d89A11 VAL 28 HA -0.16 0.00 0.86 -0.75 4.13 4.08 2d89A11 VAL 28 HB -0.12 0.26 -0.02 -0.04 2.12 2.20 2d89A11 VAL 28 HG13 -0.31 -0.03 -0.17 -0.04 0.97 0.42 2d89A11 VAL 28 HG23 0.00 -0.02 -0.48 -0.04 0.95 0.42 2d89A11 LYS 29 H -0.21 -0.11 0.13 -0.55 8.42 7.67 2d89A11 LYS 29 HA -0.12 0.36 0.85 -0.75 4.32 4.65 2d89A11 LYS 29 HB2 -0.12 -0.12 0.00 -0.04 1.87 1.60 2d89A11 LYS 29 HB3 -0.10 0.01 -0.07 -0.04 1.79 1.58 2d89A11 LYS 29 HG2 -0.07 0.08 0.01 -0.04 1.46 1.44 2d89A11 LYS 29 HG3 -0.08 0.10 -0.30 -0.04 1.46 1.14 2d89A11 LYS 29 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.60 2d89A11 LYS 29 HD3 -0.07 -0.06 -0.10 -0.04 1.68 1.41 2d89A11 LYS 29 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.88 2d89A11 LYS 29 HE3 -0.07 -0.09 -0.04 -0.04 2.99 2.75 2d89A11 ILE 30 H -0.29 -0.10 0.18 -0.55 8.25 7.49 2d89A11 ILE 30 HA -0.45 -0.05 0.37 -0.75 4.18 3.29 2d89A11 ILE 30 HB -0.19 0.36 0.08 -0.04 1.89 2.09 2d89A11 ILE 30 HG12 -0.32 0.01 -0.11 -0.04 1.49 1.03 2d89A11 ILE 30 HG13 -0.69 -0.11 -0.04 -0.04 1.21 0.33 2d89A11 ILE 30 HG23 -0.22 0.00 0.02 -0.04 0.93 0.69 2d89A11 ILE 30 HD13 -0.27 0.05 -0.47 -0.04 0.88 0.14 2d89A11 THR 31 H -0.18 -0.01 -0.01 -0.55 8.28 7.54 2d89A11 THR 31 HA -0.09 0.22 0.40 -0.75 4.39 4.16 2d89A11 THR 31 HB -0.08 0.06 0.04 -0.04 4.32 4.30 2d89A11 THR 31 HG23 -0.08 -0.06 0.03 -0.04 1.22 1.07 2d89A11 ASN 32 H -0.15 0.00 -0.12 -0.55 8.53 7.71 2d89A11 ASN 32 HA -0.03 0.31 0.71 -0.75 4.76 4.99 2d89A11 ASN 32 HB2 0.04 -0.31 0.03 -0.04 2.88 2.60 2d89A11 ASN 32 HB3 0.06 0.04 0.13 -0.04 2.79 2.99 2d89A11 ASN 32 HD21 -0.00 -0.18 -0.00 -0.04 7.03 6.80 2d89A11 ASN 32 HD22 -0.01 0.14 -0.07 -0.04 7.74 7.75 2d89A11 PHE 33 H 0.21 0.24 0.06 -0.55 8.34 8.30 2d89A11 PHE 33 HA 0.48 0.22 0.80 -0.75 4.62 5.36 2d89A11 PHE 33 HB2 0.03 0.00 0.11 -0.04 3.15 3.24 2d89A11 PHE 33 HB3 -0.12 0.03 0.22 -0.04 3.06 3.14 2d89A11 PHE 33 HD2 -0.32 -0.03 -0.06 -0.04 7.28 6.83 2d89A11 PHE 33 HE2 0.01 0.02 -0.08 -0.04 7.38 7.28 2d89A11 PHE 33 HZ 0.05 0.00 -0.08 -0.04 7.32 7.25 2d89A11 THR 34 H 0.25 -0.05 -0.36 -0.55 8.28 7.57 2d89A11 THR 34 HA 0.19 0.26 0.80 -0.75 4.39 4.88 2d89A11 THR 34 HB 0.11 0.17 0.01 -0.04 4.32 4.56 2d89A11 THR 34 HG23 0.11 0.09 -0.15 -0.04 1.22 1.23 2d89A11 THR 35 H 0.11 0.10 0.14 -0.55 8.28 8.08 2d89A11 THR 35 HA 0.10 0.30 0.71 -0.75 4.39 4.74 2d89A11 THR 35 HB 0.03 0.12 0.06 -0.04 4.32 4.49 2d89A11 THR 35 HG23 0.05 0.05 0.05 -0.04 1.22 1.34 2d89A11 SER 36 H 0.04 0.00 0.02 -0.55 8.46 7.97 2d89A11 SER 36 HA -0.15 0.13 0.37 -0.75 4.49 4.09 2d89A11 SER 36 HB2 -0.16 -0.13 0.19 -0.04 3.95 3.81 2d89A11 SER 36 HB3 -0.37 0.27 0.06 -0.04 3.93 3.84 2d89A11 TRP 37 H 0.29 -0.05 -0.95 -0.55 7.97 6.71 2d89A11 TRP 37 HA -0.03 -0.03 0.84 -0.75 4.62 4.66 2d89A11 TRP 37 HB2 0.12 0.12 -0.20 -0.04 3.23 3.23 2d89A11 TRP 37 HB3 -0.00 0.02 -0.06 -0.04 3.23 3.15 2d89A11 TRP 37 HD1 -0.03 -0.22 -0.22 -0.04 7.22 6.70 2d89A11 TRP 37 HE1 -0.58 0.14 -0.00 -0.04 10.20 9.72 2d89A11 TRP 37 HE3 -1.98 -0.06 -0.09 -0.04 7.59 5.42 2d89A11 TRP 37 HZ2 -0.05 0.08 -0.10 -0.04 7.44 7.32 2d89A11 TRP 37 HZ3 -0.53 0.09 -0.38 -0.04 7.13 6.26 2d89A11 TRP 37 HH2 -0.06 0.09 -0.14 -0.04 7.19 7.04 2d89A11 ARG 38 H 0.25 -0.01 -0.15 -0.55 8.46 7.99 2d89A11 ARG 38 HA 0.22 0.01 0.35 -0.75 4.34 4.17 2d89A11 ARG 38 HB2 0.13 0.04 0.27 -0.04 1.90 2.30 2d89A11 ARG 38 HB3 0.10 0.03 0.30 -0.04 1.80 2.19 2d89A11 ARG 38 HG2 0.08 -0.05 -0.22 -0.04 1.67 1.44 2d89A11 ARG 38 HG3 0.10 0.02 -0.05 -0.04 1.67 1.70 2d89A11 ARG 38 HD2 0.06 0.26 0.08 -0.04 3.22 3.58 2d89A11 ARG 38 HD3 0.07 -0.05 0.14 -0.04 3.22 3.34 2d89A11 ASN 39 H 0.09 0.14 -0.34 -0.55 8.53 7.87 2d89A11 ASN 39 HA 0.07 0.04 0.46 -0.75 4.76 4.58 2d89A11 ASN 39 HB2 0.02 0.04 -0.07 -0.04 2.88 2.83 2d89A11 ASN 39 HB3 0.02 0.07 0.05 -0.04 2.79 2.89 2d89A11 ASN 39 HD21 -0.03 0.05 0.04 -0.04 7.03 7.05 2d89A11 ASN 39 HD22 -0.07 -0.01 0.05 -0.04 7.74 7.67 2d89A11 GLY 40 H 0.13 -0.10 -0.05 -0.55 8.43 7.86 2d89A11 GLY 40 HA2 0.44 -0.02 0.27 -0.51 4.01 4.19 2d89A11 GLY 40 HA3 0.18 0.18 0.85 -0.51 4.01 4.71 2d89A11 LEU 41 H 0.02 0.06 0.21 -0.55 8.37 8.11 2d89A11 LEU 41 HA 0.07 0.24 0.77 -0.75 4.35 4.68 2d89A11 LEU 41 HB2 -0.10 -0.02 0.22 -0.04 1.64 1.69 2d89A11 LEU 41 HB3 0.02 0.12 0.00 -0.04 1.64 1.74 2d89A11 LEU 41 HG -0.04 -0.06 -0.12 -0.04 1.64 1.37 2d89A11 LEU 41 HD13 -0.07 0.03 0.04 -0.04 0.93 0.89 2d89A11 LEU 41 HD23 -0.17 0.01 -0.22 -0.04 0.89 0.47 2d89A11 SER 42 H -0.31 0.16 0.19 -0.55 8.46 7.96 2d89A11 SER 42 HA -0.30 0.16 0.34 -0.75 4.49 3.93 2d89A11 SER 42 HB2 -2.12 -0.03 0.01 -0.04 3.95 1.76 2d89A11 SER 42 HB3 -1.23 0.08 -0.03 -0.04 3.93 2.72 2d89A11 PHE 43 H 0.20 0.00 -0.42 -0.55 8.34 7.57 2d89A11 PHE 43 HA 0.55 0.10 0.35 -0.75 4.62 4.87 2d89A11 PHE 43 HB2 0.29 -0.02 -0.08 -0.04 3.15 3.30 2d89A11 PHE 43 HB3 0.41 0.07 -0.08 -0.04 3.06 3.42 2d89A11 PHE 43 HD2 0.35 0.05 -0.01 -0.04 7.28 7.62 2d89A11 PHE 43 HE2 0.12 0.02 -0.08 -0.04 7.38 7.40 2d89A11 PHE 43 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 2d89A11 CYS 44 H 0.34 0.15 -0.42 -0.55 8.50 8.03 2d89A11 CYS 44 HA 0.21 0.10 0.47 -0.75 4.58 4.59 2d89A11 CYS 44 HB2 0.35 0.11 0.12 -0.04 2.97 3.51 2d89A11 CYS 44 HB3 0.37 -0.08 -0.01 -0.04 2.97 3.21 2d89A11 ALA 45 H 0.21 0.56 -0.15 -0.55 8.40 8.47 2d89A11 ALA 45 HA -0.50 0.04 0.28 -0.75 4.34 3.41 2d89A11 ALA 45 HB3 -0.49 0.05 -0.04 -0.04 1.41 0.89 2d89A11 ILE 46 H 0.04 0.36 -0.38 -0.55 8.25 7.72 2d89A11 ILE 46 HA -0.16 0.10 0.32 -0.75 4.18 3.69 2d89A11 ILE 46 HB 0.34 0.01 0.11 -0.04 1.89 2.30 2d89A11 ILE 46 HG12 -0.19 0.01 -0.04 -0.04 1.49 1.23 2d89A11 ILE 46 HG13 -0.03 0.11 0.05 -0.04 1.21 1.29 2d89A11 ILE 46 HG23 0.03 0.00 -0.20 -0.04 0.93 0.72 2d89A11 ILE 46 HD13 0.50 -0.05 -0.08 -0.04 0.88 1.21 2d89A11 LEU 47 H 0.35 0.29 -0.07 -0.55 8.37 8.39 2d89A11 LEU 47 HA 0.42 0.01 0.30 -0.75 4.35 4.33 2d89A11 LEU 47 HB2 -0.15 -0.02 0.12 -0.04 1.64 1.55 2d89A11 LEU 47 HB3 0.03 0.05 0.03 -0.04 1.64 1.70 2d89A11 LEU 47 HG 0.10 0.07 -0.05 -0.04 1.64 1.72 2d89A11 LEU 47 HD13 0.29 -0.01 -0.03 -0.04 0.93 1.14 2d89A11 LEU 47 HD23 -0.32 -0.02 -0.06 -0.04 0.89 0.44 2d89A11 HIS 48 H 0.26 0.31 -0.81 -0.55 8.41 7.63 2d89A11 HIS 48 HA 0.13 0.18 0.17 -0.75 4.63 4.36 2d89A11 HIS 48 HB2 0.12 -0.05 0.00 -0.04 3.26 3.29 2d89A11 HIS 48 HB3 0.10 0.19 0.04 -0.04 3.20 3.48 2d89A11 HIS 48 HD2 0.05 0.13 -0.46 -0.04 6.97 6.64 2d89A11 HIS 48 HE1 0.03 -0.04 -0.07 -0.04 7.75 7.63 2d89A11 HIS 49 H 0.30 0.47 -0.10 -0.55 8.41 8.54 2d89A11 HIS 49 HA 0.12 -0.02 0.33 -0.75 4.63 4.30 2d89A11 HIS 49 HB2 -0.16 0.07 0.19 -0.04 3.26 3.31 2d89A11 HIS 49 HB3 -0.55 -0.06 0.11 -0.04 3.20 2.65 2d89A11 HIS 49 HD2 0.13 -0.05 0.08 -0.04 6.97 7.08 2d89A11 HIS 49 HE1 -0.20 -0.05 0.01 -0.04 7.75 7.46 2d89A11 PHE 50 H 0.36 0.24 -0.30 -0.55 8.34 8.09 2d89A11 PHE 50 HA -0.01 0.05 0.52 -0.75 4.62 4.43 2d89A11 PHE 50 HB2 0.31 0.03 0.06 -0.04 3.15 3.51 2d89A11 PHE 50 HB3 0.15 -0.03 0.02 -0.04 3.06 3.16 2d89A11 PHE 50 HD2 0.24 0.07 -0.05 -0.04 7.28 7.50 2d89A11 PHE 50 HE2 0.06 -0.04 -0.10 -0.04 7.38 7.26 2d89A11 PHE 50 HZ 0.17 -0.03 -0.08 -0.04 7.32 7.34 2d89A11 ARG 51 H 0.26 0.50 -0.11 -0.55 8.46 8.55 2d89A11 ARG 51 HA 0.00 0.16 0.84 -0.75 4.34 4.58 2d89A11 ARG 51 HB2 0.12 0.01 -0.15 -0.04 1.90 1.84 2d89A11 ARG 51 HB3 0.08 -0.04 0.15 -0.04 1.80 1.94 2d89A11 ARG 51 HG2 0.03 -0.00 0.00 -0.04 1.67 1.66 2d89A11 ARG 51 HG3 0.00 -0.24 -0.03 -0.04 1.67 1.37 2d89A11 ARG 51 HD2 0.01 0.09 0.18 -0.04 3.22 3.45 2d89A11 ARG 51 HD3 0.04 0.06 0.03 -0.04 3.22 3.30 2d89A11 PRO 52 HA -0.93 0.02 0.48 -0.51 4.44 3.50 2d89A11 PRO 52 HB2 -0.23 -0.02 -0.03 -0.04 2.28 1.96 2d89A11 PRO 52 HB3 -1.04 0.09 0.06 -0.04 2.02 1.09 2d89A11 PRO 52 HG2 -0.11 -0.11 0.14 -0.04 2.03 1.91 2d89A11 PRO 52 HG3 -0.15 0.08 0.07 -0.04 2.03 1.99 2d89A11 PRO 52 HD2 -0.08 0.04 0.23 -0.04 3.68 3.83 2d89A11 PRO 52 HD3 -0.16 0.38 -0.00 -0.04 3.65 3.82 2d89A11 ASP 53 H -0.08 0.16 0.00 -0.55 8.40 7.94 2d89A11 ASP 53 HA 0.00 0.08 0.37 -0.75 4.63 4.32 2d89A11 ASP 53 HB2 -0.01 -0.01 0.09 -0.04 2.71 2.75 2d89A11 ASP 53 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.71 2d89A11 LEU 54 H -0.00 0.04 -0.53 -0.55 8.37 7.34 2d89A11 LEU 54 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 2d89A11 LEU 54 HB2 0.04 0.34 0.02 -0.04 1.64 2.00 2d89A11 LEU 54 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.48 2d89A11 LEU 54 HG 0.03 -0.06 0.00 -0.04 1.64 1.57 2d89A11 LEU 54 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 2d89A11 LEU 54 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 2d89A11 ILE 55 H 0.05 0.37 -0.43 -0.55 8.25 7.69 2d89A11 ILE 55 HA 0.06 0.19 0.87 -0.75 4.18 4.54 2d89A11 ILE 55 HB 0.24 -0.12 -0.00 -0.04 1.89 1.96 2d89A11 ILE 55 HG12 0.05 -0.07 -0.11 -0.04 1.49 1.31 2d89A11 ILE 55 HG13 0.02 0.03 -0.57 -0.04 1.21 0.65 2d89A11 ILE 55 HG23 0.09 -0.01 0.03 -0.04 0.93 1.00 2d89A11 ILE 55 HD13 0.14 0.00 -0.25 -0.04 0.88 0.74 2d89A11 ASP 56 H 0.10 0.12 0.08 -0.55 8.40 8.15 2d89A11 ASP 56 HA 0.11 0.31 0.88 -0.75 4.63 5.18 2d89A11 ASP 56 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 2d89A11 ASP 56 HB3 0.04 -0.03 0.12 -0.04 2.70 2.79 2d89A11 TYR 57 H 0.30 0.22 -0.22 -0.55 8.29 8.05 2d89A11 TYR 57 HA 0.02 -0.01 0.30 -0.75 4.56 4.12 2d89A11 TYR 57 HB2 0.10 0.01 -0.04 -0.04 3.06 3.08 2d89A11 TYR 57 HB3 -0.19 0.10 -0.10 -0.04 2.98 2.75 2d89A11 TYR 57 HD2 -0.07 -0.03 -0.29 -0.04 7.15 6.73 2d89A11 TYR 57 HE2 -0.02 0.06 -0.01 -0.04 6.85 6.84 2d89A11 LYS 58 H 0.21 0.08 -0.70 -0.55 8.42 7.45 2d89A11 LYS 58 HA 0.07 0.07 0.34 -0.75 4.32 4.04 2d89A11 LYS 58 HB2 0.07 0.01 0.01 -0.04 1.87 1.92 2d89A11 LYS 58 HB3 0.18 0.02 0.01 -0.04 1.79 1.96 2d89A11 LYS 58 HG2 0.11 -0.07 -0.05 -0.04 1.46 1.40 2d89A11 LYS 58 HG3 0.05 0.06 -0.18 -0.04 1.46 1.35 2d89A11 LYS 58 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 2d89A11 LYS 58 HD3 0.06 0.02 -0.03 -0.04 1.68 1.69 2d89A11 LYS 58 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2d89A11 LYS 58 HE3 0.03 0.00 -0.10 -0.04 2.99 2.88 2d89A11 SER 59 H 0.03 0.55 -0.23 -0.55 8.46 8.27 2d89A11 SER 59 HA -0.02 0.21 0.89 -0.75 4.49 4.82 2d89A11 SER 59 HB2 -0.01 -0.04 0.19 -0.04 3.95 4.06 2d89A11 SER 59 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2d89A11 LEU 60 H -0.11 0.36 -0.31 -0.55 8.37 7.77 2d89A11 LEU 60 HA -0.08 0.11 0.69 -0.75 4.35 4.31 2d89A11 LEU 60 HB2 -0.41 0.14 0.11 -0.04 1.64 1.44 2d89A11 LEU 60 HB3 -0.25 -0.12 0.13 -0.04 1.64 1.36 2d89A11 LEU 60 HG -0.03 0.05 -0.81 -0.04 1.64 0.81 2d89A11 LEU 60 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 2d89A11 LEU 60 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 2d89A11 ASN 61 H -0.13 0.19 0.20 -0.55 8.53 8.24 2d89A11 ASN 61 HA -0.13 0.18 0.43 -0.75 4.76 4.49 2d89A11 ASN 61 HB2 -0.06 -0.04 -0.20 -0.04 2.88 2.54 2d89A11 ASN 61 HB3 -0.05 -0.11 0.06 -0.04 2.79 2.64 2d89A11 ASN 61 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 2d89A11 ASN 61 HD22 -0.04 -0.09 -0.17 -0.04 7.74 7.40 2d89A11 PRO 62 HA -0.04 0.10 0.37 -0.51 4.44 4.35 2d89A11 PRO 62 HB2 -0.03 0.04 0.08 -0.04 2.28 2.33 2d89A11 PRO 62 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 2d89A11 PRO 62 HG2 -0.03 0.05 -0.02 -0.04 2.03 1.99 2d89A11 PRO 62 HG3 -0.04 0.06 0.06 -0.04 2.03 2.08 2d89A11 PRO 62 HD2 -0.06 0.14 0.21 -0.04 3.68 3.94 2d89A11 PRO 62 HD3 -0.08 0.19 0.16 -0.04 3.65 3.89 2d89A11 GLN 63 H -0.04 0.01 -0.87 -0.55 8.47 7.03 2d89A11 GLN 63 HA -0.01 0.14 0.49 -0.75 4.36 4.23 2d89A11 GLN 63 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 2d89A11 GLN 63 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 2d89A11 GLN 63 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.33 2d89A11 GLN 63 HG3 -0.03 -0.08 -0.08 -0.04 2.39 2.15 2d89A11 GLN 63 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.87 2d89A11 GLN 63 HE22 -0.03 -0.06 0.03 -0.04 7.69 7.59 2d89A11 ASP 64 H -0.02 0.35 -0.18 -0.55 8.40 8.00 2d89A11 ASP 64 HA 0.01 0.10 0.90 -0.75 4.63 4.88 2d89A11 ASP 64 HB2 -0.02 0.14 0.20 -0.04 2.71 2.99 2d89A11 ASP 64 HB3 0.00 -0.39 0.07 -0.04 2.70 2.34 2d89A11 ILE 65 H 0.02 0.10 0.20 -0.55 8.25 8.02 2d89A11 ILE 65 HA 0.05 0.43 1.01 -0.75 4.18 4.92 2d89A11 ILE 65 HB 0.04 -0.10 0.14 -0.04 1.89 1.93 2d89A11 ILE 65 HG12 0.04 -0.03 -0.09 -0.04 1.49 1.37 2d89A11 ILE 65 HG13 0.02 -0.00 -0.21 -0.04 1.21 0.98 2d89A11 ILE 65 HG23 0.07 0.08 -0.14 -0.04 0.93 0.89 2d89A11 ILE 65 HD13 0.03 0.01 -0.03 -0.04 0.88 0.85 2d89A11 LYS 66 H 0.04 0.00 0.18 -0.55 8.42 8.09 2d89A11 LYS 66 HA 0.07 0.26 0.47 -0.75 4.32 4.37 2d89A11 LYS 66 HB2 0.04 0.06 0.12 -0.04 1.87 2.05 2d89A11 LYS 66 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 2d89A11 LYS 66 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 2d89A11 LYS 66 HG3 0.06 -0.08 -0.32 -0.04 1.46 1.08 2d89A11 LYS 66 HD2 0.03 -0.10 0.05 -0.04 1.69 1.64 2d89A11 LYS 66 HD3 0.03 0.07 0.05 -0.04 1.68 1.79 2d89A11 LYS 66 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2d89A11 LYS 66 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 2d89A11 GLU 67 H 0.03 0.02 -0.02 -0.55 8.60 8.09 2d89A11 GLU 67 HA 0.03 0.11 0.41 -0.75 4.29 4.09 2d89A11 GLU 67 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2d89A11 GLU 67 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 2d89A11 GLU 67 HG2 0.01 0.03 -0.17 -0.04 2.34 2.17 2d89A11 GLU 67 HG3 0.02 0.00 -0.02 -0.04 2.34 2.30 2d89A11 ASN 68 H 0.02 0.06 -0.20 -0.55 8.53 7.86 2d89A11 ASN 68 HA 0.02 -0.02 0.32 -0.75 4.76 4.32 2d89A11 ASN 68 HB2 0.04 0.33 0.05 -0.04 2.88 3.25 2d89A11 ASN 68 HB3 0.06 0.18 0.03 -0.04 2.79 3.02 2d89A11 ASN 68 HD21 -0.01 -0.10 -0.33 -0.04 7.03 6.56 2d89A11 ASN 68 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.65 2d89A11 ASN 69 H 0.04 0.36 -0.38 -0.55 8.53 8.01 2d89A11 ASN 69 HA -0.12 -0.08 0.39 -0.75 4.76 4.20 2d89A11 ASN 69 HB2 0.08 0.17 0.18 -0.04 2.88 3.27 2d89A11 ASN 69 HB3 0.01 -0.13 -0.06 -0.04 2.79 2.57 2d89A11 ASN 69 HD21 0.12 0.30 0.14 -0.04 7.03 7.55 2d89A11 ASN 69 HD22 0.24 0.02 -0.80 -0.04 7.74 7.15 2d89A11 LYS 70 H 0.01 0.45 -0.11 -0.55 8.42 8.22 2d89A11 LYS 70 HA 0.21 -0.07 0.42 -0.75 4.32 4.13 2d89A11 LYS 70 HB2 0.10 -0.04 0.19 -0.04 1.87 2.07 2d89A11 LYS 70 HB3 0.04 0.09 0.27 -0.04 1.79 2.15 2d89A11 LYS 70 HG2 0.05 0.03 -0.17 -0.04 1.46 1.33 2d89A11 LYS 70 HG3 0.10 -0.06 0.01 -0.04 1.46 1.47 2d89A11 LYS 70 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2d89A11 LYS 70 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 2d89A11 LYS 70 HE2 0.07 0.02 0.02 -0.04 2.99 3.06 2d89A11 LYS 70 HE3 0.09 -0.05 0.06 -0.04 2.99 3.05 2d89A11 LYS 71 H -0.01 0.71 -0.13 -0.55 8.42 8.44 2d89A11 LYS 71 HA 0.01 -0.00 0.32 -0.75 4.32 3.90 2d89A11 LYS 71 HB2 0.01 0.20 0.12 -0.04 1.87 2.16 2d89A11 LYS 71 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 2d89A11 LYS 71 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.37 2d89A11 LYS 71 HG3 0.01 0.02 -0.31 -0.04 1.46 1.14 2d89A11 LYS 71 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 2d89A11 LYS 71 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.57 2d89A11 LYS 71 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2d89A11 LYS 71 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2d89A11 ALA 72 H -0.11 0.40 -0.32 -0.55 8.40 7.82 2d89A11 ALA 72 HA -0.29 0.03 0.39 -0.75 4.34 3.72 2d89A11 ALA 72 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 2d89A11 TYR 73 H -0.47 0.40 0.10 -0.55 8.29 7.76 2d89A11 TYR 73 HA 0.29 -0.04 0.36 -0.75 4.56 4.41 2d89A11 TYR 73 HB2 0.03 0.07 0.15 -0.04 3.06 3.28 2d89A11 TYR 73 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 2d89A11 TYR 73 HD2 0.04 -0.06 0.02 -0.04 7.15 7.11 2d89A11 TYR 73 HE2 -0.28 -0.13 -0.15 -0.04 6.85 6.25 2d89A11 ASP 74 H 0.14 0.57 -0.30 -0.55 8.40 8.26 2d89A11 ASP 74 HA 0.09 -0.05 0.36 -0.75 4.63 4.28 2d89A11 ASP 74 HB2 0.06 0.02 0.06 -0.04 2.71 2.81 2d89A11 ASP 74 HB3 0.03 0.17 0.08 -0.04 2.70 2.94 2d89A11 GLY 75 H -0.01 0.54 -0.03 -0.55 8.43 8.39 2d89A11 GLY 75 HA2 0.02 0.05 0.62 -0.51 4.01 4.18 2d89A11 GLY 75 HA3 -0.08 0.03 0.37 -0.51 4.01 3.83 2d89A11 PHE 76 H -0.09 0.62 0.06 -0.55 8.34 8.38 2d89A11 PHE 76 HA 0.20 0.02 0.36 -0.75 4.62 4.44 2d89A11 PHE 76 HB2 0.26 -0.00 -0.01 -0.04 3.15 3.35 2d89A11 PHE 76 HB3 0.22 -0.00 -0.04 -0.04 3.06 3.19 2d89A11 PHE 76 HD2 0.25 -0.01 -0.11 -0.04 7.28 7.37 2d89A11 PHE 76 HE2 0.13 -0.05 -0.02 -0.04 7.38 7.40 2d89A11 PHE 76 HZ 0.24 0.12 0.12 -0.04 7.32 7.75 2d89A11 ALA 77 H 0.29 0.72 -0.07 -0.55 8.40 8.79 2d89A11 ALA 77 HA 0.13 -0.11 0.47 -0.75 4.34 4.07 2d89A11 ALA 77 HB3 0.12 0.07 0.03 -0.04 1.41 1.59 2d89A11 SER 78 H 0.10 0.27 -0.48 -0.55 8.46 7.81 2d89A11 SER 78 HA 0.04 -0.05 0.35 -0.75 4.49 4.08 2d89A11 SER 78 HB2 0.05 0.26 0.40 -0.04 3.95 4.61 2d89A11 SER 78 HB3 0.04 0.05 0.19 -0.04 3.93 4.18 2d89A11 ILE 79 H 0.07 0.34 -0.26 -0.55 8.25 7.84 2d89A11 ILE 79 HA -0.01 0.04 0.51 -0.75 4.18 3.97 2d89A11 ILE 79 HB -0.05 -0.02 -0.02 -0.04 1.89 1.76 2d89A11 ILE 79 HG12 0.12 0.15 0.16 -0.04 1.49 1.87 2d89A11 ILE 79 HG13 0.01 -0.13 0.05 -0.04 1.21 1.11 2d89A11 ILE 79 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 2d89A11 ILE 79 HD13 0.03 -0.04 -0.03 -0.04 0.88 0.80 2d89A11 GLY 80 H 0.02 0.04 -0.10 -0.55 8.43 7.84 2d89A11 GLY 80 HA2 -0.01 0.06 0.22 -0.51 4.01 3.76 2d89A11 GLY 80 HA3 -0.06 0.12 0.78 -0.51 4.01 4.35 2d89A11 ILE 81 H 0.04 0.17 0.22 -0.55 8.25 8.13 2d89A11 ILE 81 HA -0.11 0.15 0.82 -0.75 4.18 4.28 2d89A11 ILE 81 HB 0.22 -0.10 -0.36 -0.04 1.89 1.62 2d89A11 ILE 81 HG12 -0.46 0.03 -0.13 -0.04 1.49 0.89 2d89A11 ILE 81 HG13 -0.03 0.04 -0.07 -0.04 1.21 1.11 2d89A11 ILE 81 HG23 0.13 -0.01 -0.19 -0.04 0.93 0.82 2d89A11 ILE 81 HD13 0.37 -0.02 0.01 -0.04 0.88 1.20 2d89A11 SER 82 H 0.06 0.23 0.06 -0.55 8.46 8.25 2d89A11 SER 82 HA 0.05 0.01 0.31 -0.75 4.49 4.11 2d89A11 SER 82 HB2 0.08 -0.02 0.09 -0.04 3.95 4.06 2d89A11 SER 82 HB3 0.03 0.02 -0.08 -0.04 3.93 3.86 2d89A11 ARG 83 H 0.01 0.12 0.17 -0.55 8.46 8.21 2d89A11 ARG 83 HA -0.18 0.03 0.66 -0.75 4.34 4.09 2d89A11 ARG 83 HB2 -0.21 -0.02 0.15 -0.04 1.90 1.78 2d89A11 ARG 83 HB3 -0.57 0.04 0.05 -0.04 1.80 1.29 2d89A11 ARG 83 HG2 0.19 -0.06 0.08 -0.04 1.67 1.84 2d89A11 ARG 83 HG3 0.09 0.11 0.12 -0.04 1.67 1.95 2d89A11 ARG 83 HD2 -0.06 -0.05 -0.00 -0.04 3.22 3.07 2d89A11 ARG 83 HD3 0.12 0.08 -0.11 -0.04 3.22 3.27 2d89A11 LEU 84 H -0.68 0.12 0.20 -0.55 8.37 7.46 2d89A11 LEU 84 HA -0.16 0.18 0.68 -0.75 4.35 4.30 2d89A11 LEU 84 HB2 -0.11 -0.09 0.13 -0.04 1.64 1.53 2d89A11 LEU 84 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.53 2d89A11 LEU 84 HG 0.13 0.15 -0.05 -0.04 1.64 1.84 2d89A11 LEU 84 HD13 0.12 0.00 -0.04 -0.04 0.93 0.96 2d89A11 LEU 84 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2d89A11 LEU 85 H -0.76 0.01 0.11 -0.55 8.37 7.18 2d89A11 LEU 85 HA -0.19 0.11 0.65 -0.75 4.35 4.17 2d89A11 LEU 85 HB2 -0.14 -0.03 0.03 -0.04 1.64 1.46 2d89A11 LEU 85 HB3 -0.18 0.03 -0.05 -0.04 1.64 1.40 2d89A11 LEU 85 HG 0.02 0.12 0.00 -0.04 1.64 1.74 2d89A11 LEU 85 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 2d89A11 LEU 85 HD23 0.20 0.00 -0.07 -0.04 0.89 0.98 2d89A11 GLU 86 H -0.13 0.10 0.14 -0.55 8.60 8.17 2d89A11 GLU 86 HA -0.39 0.30 0.85 -0.75 4.29 4.30 2d89A11 GLU 86 HB2 -0.06 -0.11 0.08 -0.04 2.09 1.96 2d89A11 GLU 86 HB3 -0.07 -0.05 0.07 -0.04 1.99 1.90 2d89A11 GLU 86 HG2 -0.14 0.04 -0.09 -0.04 2.34 2.11 2d89A11 GLU 86 HG3 -0.09 0.00 -0.02 -0.04 2.34 2.20 2d89A11 PRO 87 HA 0.24 0.18 0.46 -0.51 4.44 4.81 2d89A11 PRO 87 HB2 0.12 0.16 0.17 -0.04 2.28 2.69 2d89A11 PRO 87 HB3 0.26 -0.01 0.07 -0.04 2.02 2.30 2d89A11 PRO 87 HG2 0.09 -0.11 0.19 -0.04 2.03 2.16 2d89A11 PRO 87 HG3 0.21 0.11 0.12 -0.04 2.03 2.44 2d89A11 PRO 87 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 2d89A11 PRO 87 HD3 0.02 0.26 0.17 -0.04 3.65 4.05 2d89A11 SER 88 H 0.06 0.17 0.05 -0.55 8.46 8.20 2d89A11 SER 88 HA 0.05 0.07 0.42 -0.75 4.49 4.28 2d89A11 SER 88 HB2 0.02 0.06 0.02 -0.04 3.95 4.01 2d89A11 SER 88 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 2d89A11 ASP 89 H 0.02 0.05 -0.25 -0.55 8.40 7.67 2d89A11 ASP 89 HA 0.02 0.03 0.30 -0.75 4.63 4.22 2d89A11 ASP 89 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.69 2d89A11 ASP 89 HB3 0.02 0.10 -0.01 -0.04 2.70 2.76 2d89A11 MET 90 H 0.07 0.23 -0.49 -0.55 8.47 7.73 2d89A11 MET 90 HA 0.08 -0.09 0.28 -0.75 4.52 4.04 2d89A11 MET 90 HB2 0.11 0.22 0.15 -0.04 2.15 2.59 2d89A11 MET 90 HB3 0.12 0.04 0.07 -0.04 2.03 2.22 2d89A11 MET 90 HG2 0.12 0.02 0.11 -0.04 2.63 2.85 2d89A11 MET 90 HG3 0.19 0.04 0.08 -0.04 2.56 2.83 2d89A11 MET 90 HE3 0.38 0.02 -0.27 -0.04 2.10 2.20 2d89A11 VAL 91 H 0.06 0.24 -0.18 -0.55 8.24 7.81 2d89A11 VAL 91 HA 0.04 0.04 0.42 -0.75 4.13 3.89 2d89A11 VAL 91 HB 0.03 0.02 0.15 -0.04 2.12 2.29 2d89A11 VAL 91 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 2d89A11 VAL 91 HG23 0.05 -0.00 0.02 -0.04 0.95 0.97 2d89A11 LEU 92 H 0.03 0.41 -0.07 -0.55 8.37 8.20 2d89A11 LEU 92 HA 0.02 -0.05 0.34 -0.75 4.35 3.90 2d89A11 LEU 92 HB2 0.02 0.03 0.15 -0.04 1.64 1.80 2d89A11 LEU 92 HB3 0.02 -0.06 0.01 -0.04 1.64 1.56 2d89A11 LEU 92 HG 0.02 0.19 -0.21 -0.04 1.64 1.60 2d89A11 LEU 92 HD13 0.01 -0.05 -0.11 -0.04 0.93 0.75 2d89A11 LEU 92 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2d89A11 LEU 93 H 0.03 0.51 -0.08 -0.55 8.37 8.28 2d89A11 LEU 93 HA 0.02 0.03 0.59 -0.75 4.35 4.23 2d89A11 LEU 93 HB2 0.03 -0.11 -0.01 -0.04 1.64 1.51 2d89A11 LEU 93 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 2d89A11 LEU 93 HG 0.04 0.37 -0.10 -0.04 1.64 1.91 2d89A11 LEU 93 HD13 0.05 0.02 -0.89 -0.04 0.93 0.08 2d89A11 LEU 93 HD23 0.03 -0.07 -0.15 -0.04 0.89 0.66 2d89A11 ALA 94 H 0.03 0.01 0.13 -0.55 8.40 8.02 2d89A11 ALA 94 HA 0.03 0.21 0.57 -0.75 4.34 4.40 2d89A11 ALA 94 HB3 0.03 -0.01 0.12 -0.04 1.41 1.50 2d89A11 ILE 95 H 0.04 0.07 0.08 -0.55 8.25 7.88 2d89A11 ILE 95 HA 0.06 0.23 0.92 -0.75 4.18 4.64 2d89A11 ILE 95 HB 0.04 -0.03 0.13 -0.04 1.89 1.99 2d89A11 ILE 95 HG12 0.03 -0.04 -0.20 -0.04 1.49 1.24 2d89A11 ILE 95 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.16 2d89A11 ILE 95 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.90 2d89A11 ILE 95 HD13 0.05 0.03 -0.06 -0.04 0.88 0.86 2d89A11 PRO 96 HA 0.06 0.11 0.34 -0.51 4.44 4.44 2d89A11 PRO 96 HB2 0.10 -0.06 -0.01 -0.04 2.28 2.26 2d89A11 PRO 96 HB3 0.10 0.10 0.05 -0.04 2.02 2.23 2d89A11 PRO 96 HG2 0.14 -0.21 0.04 -0.04 2.03 1.96 2d89A11 PRO 96 HG3 0.16 0.18 0.09 -0.04 2.03 2.43 2d89A11 PRO 96 HD2 0.09 -0.09 0.05 -0.04 3.68 3.69 2d89A11 PRO 96 HD3 0.09 0.37 0.06 -0.04 3.65 4.13 2d89A11 ASP 97 H 0.05 0.16 0.11 -0.55 8.40 8.16 2d89A11 ASP 97 HA 0.04 0.20 0.76 -0.75 4.63 4.88 2d89A11 ASP 97 HB2 0.02 0.02 0.23 -0.04 2.71 2.94 2d89A11 ASP 97 HB3 0.02 -0.15 0.12 -0.04 2.70 2.64 2d89A11 LYS 98 H 0.06 0.32 0.13 -0.55 8.42 8.37 2d89A11 LYS 98 HA 0.08 0.32 0.33 -0.75 4.32 4.30 2d89A11 LYS 98 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 2d89A11 LYS 98 HB3 0.05 -0.01 0.06 -0.04 1.79 1.85 2d89A11 LYS 98 HG2 0.06 0.03 -0.08 -0.04 1.46 1.42 2d89A11 LYS 98 HG3 0.20 -0.14 -0.05 -0.04 1.46 1.43 2d89A11 LYS 98 HD2 0.17 -0.04 0.00 -0.04 1.69 1.79 2d89A11 LYS 98 HD3 0.09 0.03 0.00 -0.04 1.68 1.76 2d89A11 LYS 98 HE2 0.03 0.00 -0.08 -0.04 2.99 2.90 2d89A11 LYS 98 HE3 0.07 0.04 -0.02 -0.04 2.99 3.05 2d89A11 LEU 99 H 0.01 0.06 -0.33 -0.55 8.37 7.57 2d89A11 LEU 99 HA -0.03 0.07 0.35 -0.75 4.35 3.99 2d89A11 LEU 99 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.60 2d89A11 LEU 99 HB3 -0.01 0.08 0.01 -0.04 1.64 1.68 2d89A11 LEU 99 HG 0.01 -0.10 0.04 -0.04 1.64 1.55 2d89A11 LEU 99 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 2d89A11 LEU 99 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 2d89A11 THR 100 H 0.00 0.06 -0.10 -0.55 8.28 7.70 2d89A11 THR 100 HA -0.00 0.06 0.36 -0.75 4.39 4.06 2d89A11 THR 100 HB 0.01 -0.04 0.18 -0.04 4.32 4.44 2d89A11 THR 100 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.07 2d89A11 VAL 101 H 0.01 0.42 -0.09 -0.55 8.24 8.04 2d89A11 VAL 101 HA 0.08 -0.03 0.34 -0.75 4.13 3.77 2d89A11 VAL 101 HB -0.03 0.18 0.14 -0.04 2.12 2.36 2d89A11 VAL 101 HG13 -0.23 -0.03 -0.18 -0.04 0.97 0.48 2d89A11 VAL 101 HG23 0.12 -0.03 -0.08 -0.04 0.95 0.92 2d89A11 MET 102 H -0.17 0.67 -0.01 -0.55 8.47 8.42 2d89A11 MET 102 HA -0.72 -0.07 0.35 -0.75 4.52 3.33 2d89A11 MET 102 HB2 -0.21 0.15 0.18 -0.04 2.15 2.23 2d89A11 MET 102 HB3 -0.41 -0.04 -0.01 -0.04 2.03 1.53 2d89A11 MET 102 HG2 -1.61 -0.07 0.06 -0.04 2.63 0.97 2d89A11 MET 102 HG3 -0.31 0.12 0.11 -0.04 2.56 2.44 2d89A11 MET 102 HE3 -0.56 -0.01 0.01 -0.04 2.10 1.51 2d89A11 THR 103 H -0.06 0.61 -0.26 -0.55 8.28 8.01 2d89A11 THR 103 HA 0.17 -0.02 0.38 -0.75 4.39 4.16 2d89A11 THR 103 HB 0.02 0.14 0.24 -0.04 4.32 4.68 2d89A11 THR 103 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.10 2d89A11 TYR 104 H 0.09 0.55 0.05 -0.55 8.29 8.42 2d89A11 TYR 104 HA -0.04 0.04 0.41 -0.75 4.56 4.20 2d89A11 TYR 104 HB2 -0.04 -0.08 0.17 -0.04 3.06 3.07 2d89A11 TYR 104 HB3 -0.02 0.08 0.22 -0.04 2.98 3.22 2d89A11 TYR 104 HD2 -0.04 0.05 0.07 -0.04 7.15 7.18 2d89A11 TYR 104 HE2 -0.11 0.20 -0.05 -0.04 6.85 6.85 2d89A11 LEU 105 H -0.11 0.54 -0.04 -0.55 8.37 8.21 2d89A11 LEU 105 HA -0.37 -0.05 0.33 -0.75 4.35 3.51 2d89A11 LEU 105 HB2 -0.55 0.17 0.12 -0.04 1.64 1.34 2d89A11 LEU 105 HB3 -0.46 -0.01 -0.06 -0.04 1.64 1.06 2d89A11 LEU 105 HG -0.51 -0.01 -0.02 -0.04 1.64 1.06 2d89A11 LEU 105 HD13 -1.65 -0.02 -0.12 -0.04 0.93 -0.90 2d89A11 LEU 105 HD23 -0.32 -0.02 -0.06 -0.04 0.89 0.46 2d89A11 TYR 106 H -0.41 0.54 -0.16 -0.55 8.29 7.72 2d89A11 TYR 106 HA -0.33 -0.07 0.32 -0.75 4.56 3.72 2d89A11 TYR 106 HB2 -0.20 0.36 0.19 -0.04 3.06 3.38 2d89A11 TYR 106 HB3 -0.22 -0.04 -0.00 -0.04 2.98 2.67 2d89A11 TYR 106 HD2 -0.21 0.01 -0.01 -0.04 7.15 6.90 2d89A11 TYR 106 HE2 -0.17 -0.05 -0.06 -0.04 6.85 6.53 2d89A11 GLN 107 H -0.17 0.51 -0.34 -0.55 8.47 7.93 2d89A11 GLN 107 HA -0.32 -0.01 0.41 -0.75 4.36 3.68 2d89A11 GLN 107 HB2 -0.26 0.08 0.22 -0.04 2.15 2.16 2d89A11 GLN 107 HB3 0.14 -0.06 0.06 -0.04 2.02 2.11 2d89A11 GLN 107 HG2 -0.03 0.15 0.16 -0.04 2.40 2.64 2d89A11 GLN 107 HG3 0.09 -0.06 0.09 -0.04 2.39 2.48 2d89A11 GLN 107 HE21 0.15 0.01 0.04 -0.04 6.97 7.13 2d89A11 GLN 107 HE22 0.07 -0.02 0.02 -0.04 7.69 7.73 2d89A11 ILE 108 H -0.43 0.32 0.05 -0.55 8.25 7.65 2d89A11 ILE 108 HA 0.11 0.02 0.40 -0.75 4.18 3.96 2d89A11 ILE 108 HB -0.44 0.05 0.17 -0.04 1.89 1.62 2d89A11 ILE 108 HG12 -1.71 -0.04 0.02 -0.04 1.49 -0.29 2d89A11 ILE 108 HG13 -0.56 0.01 0.03 -0.04 1.21 0.65 2d89A11 ILE 108 HG23 -0.35 -0.02 -0.10 -0.04 0.93 0.42 2d89A11 ILE 108 HD13 -1.04 0.01 -0.01 -0.04 0.88 -0.20 2d89A11 ARG 109 H -0.66 0.40 -0.13 -0.55 8.46 7.52 2d89A11 ARG 109 HA -2.02 -0.03 0.33 -0.75 4.34 1.86 2d89A11 ARG 109 HB2 -1.67 -0.10 0.01 -0.04 1.90 0.10 2d89A11 ARG 109 HB3 -0.69 0.09 0.04 -0.04 1.80 1.21 2d89A11 ARG 109 HG2 -0.82 0.12 -0.20 -0.04 1.67 0.73 2d89A11 ARG 109 HG3 -2.25 -0.05 0.00 -0.04 1.67 -0.67 2d89A11 ARG 109 HD2 -0.26 -0.06 -0.06 -0.04 3.22 2.81 2d89A11 ARG 109 HD3 -0.25 0.01 -0.06 -0.04 3.22 2.87 2d89A11 ALA 110 H -0.44 0.46 -0.39 -0.55 8.40 7.49 2d89A11 ALA 110 HA -0.22 0.06 0.55 -0.75 4.34 3.97 2d89A11 ALA 110 HB3 -0.36 0.00 0.13 -0.04 1.41 1.14 2d89A11 HIS 111 H -0.50 0.56 0.09 -0.55 8.41 8.02 2d89A11 HIS 111 HA -0.02 -0.00 0.36 -0.75 4.63 4.22 2d89A11 HIS 111 HB2 0.15 -0.02 0.12 -0.04 3.26 3.47 2d89A11 HIS 111 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.10 2d89A11 HIS 111 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.88 2d89A11 HIS 111 HE1 -0.03 -0.13 -0.05 -0.04 7.75 7.50 2d89A11 PHE 112 H 0.43 0.62 -0.02 -0.55 8.34 8.82 2d89A11 PHE 112 HA -0.02 -0.01 0.39 -0.75 4.62 4.23 2d89A11 PHE 112 HB2 0.23 0.03 0.07 -0.04 3.15 3.44 2d89A11 PHE 112 HB3 0.13 -0.05 -0.06 -0.04 3.06 3.04 2d89A11 PHE 112 HD2 -1.19 0.12 0.03 -0.04 7.28 6.20 2d89A11 PHE 112 HE2 -0.11 -0.02 -0.02 -0.04 7.38 7.19 2d89A11 PHE 112 HZ 0.22 -0.02 -0.03 -0.04 7.32 7.45 2d89A11 SER 113 H 0.13 0.44 -0.11 -0.55 8.46 8.39 2d89A11 SER 113 HA 0.20 0.10 0.92 -0.75 4.49 4.96 2d89A11 SER 113 HB2 0.27 -0.05 0.01 -0.04 3.95 4.14 2d89A11 SER 113 HB3 0.64 -0.09 -0.04 -0.04 3.93 4.40 2d89A11 SER 114 H 0.08 0.09 0.13 -0.55 8.46 8.22 2d89A11 SER 114 HA -0.02 0.21 0.86 -0.75 4.49 4.80 2d89A11 SER 114 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 2d89A11 SER 114 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.79 2d89A11 GLY 115 H -0.04 0.17 0.07 -0.55 8.43 8.09 2d89A11 GLY 115 HA2 0.01 0.13 0.65 -0.51 4.01 4.28 2d89A11 GLY 115 HA3 -0.03 -0.03 0.37 -0.51 4.01 3.81 2d89A11 PRO 116 HA -0.01 0.01 0.48 -0.51 4.44 4.41 2d89A11 PRO 116 HB2 -0.03 -0.18 0.01 -0.04 2.28 2.04 2d89A11 PRO 116 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2d89A11 PRO 116 HG2 -0.04 0.06 0.11 -0.04 2.03 2.11 2d89A11 PRO 116 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 2d89A11 PRO 116 HD2 -0.05 0.11 0.22 -0.04 3.68 3.91 2d89A11 PRO 116 HD3 -0.05 0.08 0.19 -0.04 3.65 3.83 2d89A11 SER 117 H -0.00 0.12 0.18 -0.55 8.46 8.21 2d89A11 SER 117 HA -0.00 0.15 0.29 -0.75 4.49 4.18 2d89A11 SER 117 HB2 -0.00 -0.13 0.15 -0.04 3.95 3.93 2d89A11 SER 117 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2d89A11 SER 118 H -0.01 -0.01 -0.10 -0.55 8.46 7.80 2d89A11 SER 118 HA -0.01 0.10 0.40 -0.75 4.49 4.23 2d89A11 SER 118 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.97 2d89A11 SER 118 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.87 2d89A11 GLY 119 H -0.02 -0.07 -0.30 -0.55 8.43 7.50 2d89A11 GLY 119 HA2 -0.04 0.02 0.12 -0.51 4.01 3.60 2d89A11 GLY 119 HA3 -0.03 0.27 0.38 -0.51 4.01 4.12