============================================================================= 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 5.828 -6.955 -3.860 -99.200 -91.000 TRP6 17 1.020 4.129 -6.300 -2.360 -99.200 -91.000 TYR 25 0.840 -6.344 -6.909 -6.670 -99.200 -91.000 PHE 33 1.000 5.600 4.068 -5.471 -99.200 -91.000 TRP 37 1.040 0.674 4.196 -3.259 -99.200 -91.000 TRP6 37 1.020 0.703 1.870 -2.868 -99.200 -91.000 PHE 43 1.000 -0.853 2.138 1.614 -99.200 -91.000 HIS 48 0.900 -9.466 -8.817 -2.453 -99.200 -91.000 HIS 49 0.900 -2.544 -10.979 -5.688 -99.200 -91.000 PHE 50 1.000 0.371 -10.916 -0.626 -99.200 -91.000 TYR 57 0.840 -9.511 -3.314 -4.002 -99.200 -91.000 TYR 73 0.840 -2.538 3.084 7.473 -99.200 -91.000 PHE 76 1.000 -1.056 -3.937 4.145 -99.200 -91.000 TYR 104 0.840 2.566 1.102 6.206 -99.200 -91.000 TYR 106 0.840 11.181 0.917 -0.639 -99.200 -91.000 HIS 111 0.900 4.689 -10.130 6.766 -99.200 -91.000 PHE 112 1.000 2.259 -9.814 2.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d89A1 GLY 1 HA2 0.00 -0.10 0.22 -0.51 4.01 3.63 2d89A1 GLY 1 HA3 0.00 -0.02 0.12 -0.51 4.01 3.61 2d89A1 SER 2 H 0.00 0.07 0.10 -0.55 8.46 8.09 2d89A1 SER 2 HA 0.00 0.16 0.74 -0.75 4.49 4.64 2d89A1 SER 2 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2d89A1 SER 2 HB3 0.00 -0.02 -0.00 -0.04 3.93 3.87 2d89A1 SER 3 H 0.00 0.21 0.09 -0.55 8.46 8.22 2d89A1 SER 3 HA -0.01 0.12 0.71 -0.75 4.49 4.56 2d89A1 SER 3 HB2 -0.01 0.13 -0.21 -0.04 3.95 3.82 2d89A1 SER 3 HB3 -0.01 -0.00 0.03 -0.04 3.93 3.91 2d89A1 GLY 4 H -0.01 0.21 0.01 -0.55 8.43 8.10 2d89A1 GLY 4 HA2 -0.00 0.11 0.52 -0.51 4.01 4.13 2d89A1 GLY 4 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2d89A1 SER 5 H -0.00 0.47 0.15 -0.55 8.46 8.53 2d89A1 SER 5 HA -0.01 0.04 0.23 -0.75 4.49 4.00 2d89A1 SER 5 HB2 -0.01 0.04 -0.24 -0.04 3.95 3.70 2d89A1 SER 5 HB3 -0.01 0.04 0.21 -0.04 3.93 4.13 2d89A1 SER 6 H -0.02 0.01 -0.71 -0.55 8.46 7.19 2d89A1 SER 6 HA -0.03 0.21 0.81 -0.75 4.49 4.73 2d89A1 SER 6 HB2 -0.02 -0.12 -0.02 -0.04 3.95 3.75 2d89A1 SER 6 HB3 -0.02 0.01 0.05 -0.04 3.93 3.92 2d89A1 GLY 7 H -0.04 0.31 -0.16 -0.55 8.43 7.99 2d89A1 GLY 7 HA2 -0.07 0.02 0.22 -0.51 4.01 3.67 2d89A1 GLY 7 HA3 -0.06 0.01 0.31 -0.51 4.01 3.76 2d89A1 PRO 8 HA -0.05 0.05 0.33 -0.51 4.44 4.26 2d89A1 PRO 8 HB2 -0.03 0.03 -0.02 -0.04 2.28 2.22 2d89A1 PRO 8 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 2d89A1 PRO 8 HG2 -0.07 0.06 0.08 -0.04 2.03 2.07 2d89A1 PRO 8 HG3 -0.03 0.11 0.03 -0.04 2.03 2.10 2d89A1 PRO 8 HD2 -0.07 0.06 -0.20 -0.04 3.68 3.43 2d89A1 PRO 8 HD3 -0.04 0.08 -0.22 -0.04 3.65 3.43 2d89A1 ASN 9 H -0.07 0.28 0.24 -0.55 8.53 8.44 2d89A1 ASN 9 HA -0.21 0.14 0.76 -0.75 4.76 4.69 2d89A1 ASN 9 HB2 -0.40 -0.05 0.02 -0.04 2.88 2.40 2d89A1 ASN 9 HB3 -0.24 0.08 -0.30 -0.04 2.79 2.28 2d89A1 ASN 9 HD21 -0.12 0.09 -0.05 -0.04 7.03 6.90 2d89A1 ASN 9 HD22 -0.08 -0.04 -0.01 -0.04 7.74 7.57 2d89A1 ALA 10 H 0.02 0.31 0.16 -0.55 8.40 8.34 2d89A1 ALA 10 HA 0.03 0.12 0.43 -0.75 4.34 4.16 2d89A1 ALA 10 HB3 0.04 0.04 -0.02 -0.04 1.41 1.44 2d89A1 SER 11 H 0.06 0.18 0.16 -0.55 8.46 8.32 2d89A1 SER 11 HA 0.05 0.18 0.68 -0.75 4.49 4.65 2d89A1 SER 11 HB2 0.10 0.04 0.03 -0.04 3.95 4.08 2d89A1 SER 11 HB3 0.05 0.06 0.09 -0.04 3.93 4.09 2d89A1 GLN 12 H 0.09 0.12 0.10 -0.55 8.47 8.24 2d89A1 GLN 12 HA 0.13 0.10 0.35 -0.75 4.36 4.19 2d89A1 GLN 12 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 2d89A1 GLN 12 HB3 0.07 -0.02 0.09 -0.04 2.02 2.12 2d89A1 GLN 12 HG2 0.08 -0.01 -0.06 -0.04 2.40 2.37 2d89A1 GLN 12 HG3 0.06 0.05 -0.04 -0.04 2.39 2.42 2d89A1 GLN 12 HE21 0.05 0.02 -0.09 -0.04 6.97 6.91 2d89A1 GLN 12 HE22 0.06 0.05 -0.11 -0.04 7.69 7.65 2d89A1 SER 13 H 0.10 0.03 -0.30 -0.55 8.46 7.74 2d89A1 SER 13 HA 0.13 0.10 0.24 -0.75 4.49 4.20 2d89A1 SER 13 HB2 0.08 -0.01 -0.06 -0.04 3.95 3.93 2d89A1 SER 13 HB3 0.12 0.02 -0.15 -0.04 3.93 3.88 2d89A1 LEU 14 H 0.15 0.17 -0.55 -0.55 8.37 7.59 2d89A1 LEU 14 HA 0.19 0.10 0.42 -0.75 4.35 4.30 2d89A1 LEU 14 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 2d89A1 LEU 14 HB3 0.02 0.01 0.19 -0.04 1.64 1.83 2d89A1 LEU 14 HG 0.19 -0.05 -0.22 -0.04 1.64 1.52 2d89A1 LEU 14 HD13 -0.20 -0.00 -0.10 -0.04 0.93 0.58 2d89A1 LEU 14 HD23 -0.97 0.00 0.01 -0.04 0.89 -0.11 2d89A1 LEU 15 H 0.40 0.41 0.05 -0.55 8.37 8.69 2d89A1 LEU 15 HA 0.30 -0.05 0.28 -0.75 4.35 4.12 2d89A1 LEU 15 HB2 0.37 -0.01 0.09 -0.04 1.64 2.05 2d89A1 LEU 15 HB3 0.16 0.07 0.01 -0.04 1.64 1.83 2d89A1 LEU 15 HG -0.04 0.01 0.06 -0.04 1.64 1.63 2d89A1 LEU 15 HD13 -0.44 0.02 -0.12 -0.04 0.93 0.34 2d89A1 LEU 15 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2d89A1 VAL 16 H 0.20 0.39 -0.97 -0.55 8.24 7.31 2d89A1 VAL 16 HA 0.07 0.04 0.55 -0.75 4.13 4.03 2d89A1 VAL 16 HB 0.15 0.16 0.07 -0.04 2.12 2.46 2d89A1 VAL 16 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.84 2d89A1 VAL 16 HG23 0.08 -0.05 -0.15 -0.04 0.95 0.78 2d89A1 TRP 17 H 0.34 0.60 0.22 -0.55 7.97 8.59 2d89A1 TRP 17 HA 0.05 0.01 0.40 -0.75 4.62 4.33 2d89A1 TRP 17 HB2 0.09 0.11 0.19 -0.04 3.23 3.57 2d89A1 TRP 17 HB3 0.11 -0.05 0.16 -0.04 3.23 3.40 2d89A1 TRP 17 HD1 0.10 0.01 0.03 -0.04 7.22 7.32 2d89A1 TRP 17 HE1 0.20 0.07 0.00 -0.04 10.20 10.43 2d89A1 TRP 17 HE3 0.15 -0.04 -0.28 -0.04 7.59 7.38 2d89A1 TRP 17 HZ2 0.46 0.05 -0.05 -0.04 7.44 7.86 2d89A1 TRP 17 HZ3 0.23 -0.06 -0.12 -0.04 7.13 7.14 2d89A1 TRP 17 HH2 0.50 -0.00 -0.16 -0.04 7.19 7.49 2d89A1 CYS 18 H 0.40 0.49 -0.32 -0.55 8.50 8.52 2d89A1 CYS 18 HA 0.03 0.07 0.42 -0.75 4.58 4.34 2d89A1 CYS 18 HB2 0.16 -0.06 -0.11 -0.04 2.97 2.92 2d89A1 CYS 18 HB3 0.64 -0.03 -0.06 -0.04 2.97 3.48 2d89A1 LYS 19 H 0.02 0.35 -0.21 -0.55 8.42 8.02 2d89A1 LYS 19 HA -0.16 -0.01 0.32 -0.75 4.32 3.71 2d89A1 LYS 19 HB2 -0.03 0.10 0.23 -0.04 1.87 2.14 2d89A1 LYS 19 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.69 2d89A1 LYS 19 HG2 -0.10 -0.13 0.05 -0.04 1.46 1.24 2d89A1 LYS 19 HG3 -0.07 -0.06 0.12 -0.04 1.46 1.41 2d89A1 LYS 19 HD2 -0.05 0.01 0.04 -0.04 1.69 1.64 2d89A1 LYS 19 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.61 2d89A1 LYS 19 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2d89A1 LYS 19 HE3 -0.06 -0.08 -0.04 -0.04 2.99 2.77 2d89A1 GLU 20 H -0.15 0.47 -0.54 -0.55 8.60 7.83 2d89A1 GLU 20 HA -0.15 0.05 0.51 -0.75 4.29 3.95 2d89A1 GLU 20 HB2 -0.11 0.11 0.02 -0.04 2.09 2.07 2d89A1 GLU 20 HB3 -0.32 0.04 0.14 -0.04 1.99 1.82 2d89A1 GLU 20 HG2 -0.15 0.00 -0.11 -0.04 2.34 2.04 2d89A1 GLU 20 HG3 -0.09 -0.03 0.01 -0.04 2.34 2.18 2d89A1 VAL 21 H -0.56 0.50 0.06 -0.55 8.24 7.69 2d89A1 VAL 21 HA -1.01 0.05 0.37 -0.75 4.13 2.79 2d89A1 VAL 21 HB -0.93 -0.00 0.12 -0.04 2.12 1.27 2d89A1 VAL 21 HG13 -1.05 0.01 0.09 -0.04 0.97 -0.03 2d89A1 VAL 21 HG23 -0.61 0.02 -0.07 -0.04 0.95 0.25 2d89A1 THR 22 H -0.48 0.22 -0.94 -0.55 8.28 6.53 2d89A1 THR 22 HA -1.14 0.17 0.69 -0.75 4.39 3.36 2d89A1 THR 22 HB -0.52 -0.12 0.05 -0.04 4.32 3.68 2d89A1 THR 22 HG23 -0.73 -0.04 -0.24 -0.04 1.22 0.17 2d89A1 LYS 23 H -0.28 0.58 -0.34 -0.55 8.42 7.82 2d89A1 LYS 23 HA -0.09 0.07 0.52 -0.75 4.32 4.06 2d89A1 LYS 23 HB2 -0.06 -0.11 0.12 -0.04 1.87 1.78 2d89A1 LYS 23 HB3 -0.12 0.12 0.32 -0.04 1.79 2.06 2d89A1 LYS 23 HG2 -0.10 -0.09 0.08 -0.04 1.46 1.31 2d89A1 LYS 23 HG3 -0.04 -0.06 -0.14 -0.04 1.46 1.18 2d89A1 LYS 23 HD2 -0.05 -0.09 0.01 -0.04 1.69 1.52 2d89A1 LYS 23 HD3 -0.10 0.02 0.09 -0.04 1.68 1.65 2d89A1 LYS 23 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2d89A1 LYS 23 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.82 2d89A1 ASN 24 H 0.03 0.16 -0.29 -0.55 8.53 7.89 2d89A1 ASN 24 HA 0.01 0.18 0.77 -0.75 4.76 4.97 2d89A1 ASN 24 HB2 -0.01 -0.01 0.19 -0.04 2.88 3.00 2d89A1 ASN 24 HB3 0.00 -0.02 0.03 -0.04 2.79 2.77 2d89A1 ASN 24 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.98 2d89A1 ASN 24 HD22 0.15 0.05 0.00 -0.04 7.74 7.91 2d89A1 TYR 25 H 0.12 0.39 -0.58 -0.55 8.29 7.67 2d89A1 TYR 25 HA -0.07 0.20 0.85 -0.75 4.56 4.79 2d89A1 TYR 25 HB2 -0.14 0.27 -0.01 -0.04 3.06 3.14 2d89A1 TYR 25 HB3 -0.08 -0.08 -0.03 -0.04 2.98 2.74 2d89A1 TYR 25 HD2 -0.38 -0.17 -0.35 -0.04 7.15 6.20 2d89A1 TYR 25 HE2 -0.42 0.00 0.02 -0.04 6.85 6.41 2d89A1 ARG 26 H 0.12 0.21 0.09 -0.55 8.46 8.32 2d89A1 ARG 26 HA 0.02 0.16 0.96 -0.75 4.34 4.73 2d89A1 ARG 26 HB2 0.01 0.04 0.11 -0.04 1.90 2.02 2d89A1 ARG 26 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 2d89A1 ARG 26 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.58 2d89A1 ARG 26 HG3 -0.02 0.04 -0.08 -0.04 1.67 1.57 2d89A1 ARG 26 HD2 -0.05 0.04 -0.16 -0.04 3.22 3.02 2d89A1 ARG 26 HD3 -0.04 -0.18 -0.58 -0.04 3.22 2.37 2d89A1 GLY 27 H -0.00 0.20 0.11 -0.55 8.43 8.20 2d89A1 GLY 27 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 2d89A1 GLY 27 HA3 -0.02 0.12 0.49 -0.51 4.01 4.09 2d89A1 VAL 28 H -0.01 0.18 -0.32 -0.55 8.24 7.54 2d89A1 VAL 28 HA -0.10 0.10 0.82 -0.75 4.13 4.20 2d89A1 VAL 28 HB -0.06 0.18 0.03 -0.04 2.12 2.23 2d89A1 VAL 28 HG13 -0.26 -0.02 -0.13 -0.04 0.97 0.52 2d89A1 VAL 28 HG23 0.08 0.01 -0.33 -0.04 0.95 0.67 2d89A1 LYS 29 H -0.14 0.22 -0.11 -0.55 8.42 7.84 2d89A1 LYS 29 HA -0.12 0.29 0.89 -0.75 4.32 4.63 2d89A1 LYS 29 HB2 -0.08 0.00 -0.11 -0.04 1.87 1.65 2d89A1 LYS 29 HB3 -0.09 -0.08 0.19 -0.04 1.79 1.76 2d89A1 LYS 29 HG2 -0.08 0.00 -0.12 -0.04 1.46 1.22 2d89A1 LYS 29 HG3 -0.06 0.09 -0.03 -0.04 1.46 1.42 2d89A1 LYS 29 HD2 -0.05 0.00 -0.02 -0.04 1.69 1.58 2d89A1 LYS 29 HD3 -0.06 -0.07 -0.01 -0.04 1.68 1.51 2d89A1 LYS 29 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2d89A1 LYS 29 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.89 2d89A1 ILE 30 H -0.19 0.32 -0.12 -0.55 8.25 7.71 2d89A1 ILE 30 HA -0.37 -0.03 0.40 -0.75 4.18 3.43 2d89A1 ILE 30 HB -0.16 0.12 0.15 -0.04 1.89 1.95 2d89A1 ILE 30 HG12 -0.23 -0.02 -0.12 -0.04 1.49 1.08 2d89A1 ILE 30 HG13 -0.56 -0.08 -0.11 -0.04 1.21 0.42 2d89A1 ILE 30 HG23 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2d89A1 ILE 30 HD13 -0.23 0.03 -0.27 -0.04 0.88 0.37 2d89A1 THR 31 H -0.17 0.54 0.48 -0.55 8.28 8.58 2d89A1 THR 31 HA -0.09 0.16 0.53 -0.75 4.39 4.24 2d89A1 THR 31 HB -0.05 -0.01 0.04 -0.04 4.32 4.26 2d89A1 THR 31 HG23 -0.06 0.03 -0.02 -0.04 1.22 1.12 2d89A1 ASN 32 H -0.12 0.08 0.16 -0.55 8.53 8.09 2d89A1 ASN 32 HA -0.03 0.32 0.82 -0.75 4.76 5.11 2d89A1 ASN 32 HB2 0.09 -0.32 0.14 -0.04 2.88 2.76 2d89A1 ASN 32 HB3 0.03 0.23 0.06 -0.04 2.79 3.07 2d89A1 ASN 32 HD21 0.02 0.13 -0.01 -0.04 7.03 7.12 2d89A1 ASN 32 HD22 -0.00 0.09 0.03 -0.04 7.74 7.82 2d89A1 PHE 33 H 0.23 0.24 0.13 -0.55 8.34 8.37 2d89A1 PHE 33 HA 0.60 0.23 0.70 -0.75 4.62 5.39 2d89A1 PHE 33 HB2 0.04 0.00 0.07 -0.04 3.15 3.22 2d89A1 PHE 33 HB3 -0.12 0.02 0.12 -0.04 3.06 3.05 2d89A1 PHE 33 HD2 -0.22 -0.01 -0.04 -0.04 7.28 6.96 2d89A1 PHE 33 HE2 0.06 0.03 -0.08 -0.04 7.38 7.34 2d89A1 PHE 33 HZ 0.07 -0.08 -0.03 -0.04 7.32 7.24 2d89A1 THR 34 H 0.23 -0.07 -0.19 -0.55 8.28 7.70 2d89A1 THR 34 HA 0.20 0.26 0.78 -0.75 4.39 4.87 2d89A1 THR 34 HB 0.11 0.14 -0.01 -0.04 4.32 4.52 2d89A1 THR 34 HG23 0.11 0.05 -0.11 -0.04 1.22 1.23 2d89A1 THR 35 H 0.12 0.04 0.09 -0.55 8.28 7.98 2d89A1 THR 35 HA 0.10 0.29 0.67 -0.75 4.39 4.70 2d89A1 THR 35 HB 0.03 0.11 0.02 -0.04 4.32 4.43 2d89A1 THR 35 HG23 0.05 0.05 0.04 -0.04 1.22 1.32 2d89A1 SER 36 H 0.02 0.02 0.02 -0.55 8.46 7.99 2d89A1 SER 36 HA -0.17 0.11 0.35 -0.75 4.49 4.04 2d89A1 SER 36 HB2 -0.17 -0.25 0.28 -0.04 3.95 3.77 2d89A1 SER 36 HB3 -0.57 0.17 0.03 -0.04 3.93 3.52 2d89A1 TRP 37 H 0.29 -0.06 -1.14 -0.55 7.97 6.51 2d89A1 TRP 37 HA -0.00 -0.05 0.83 -0.75 4.62 4.65 2d89A1 TRP 37 HB2 0.12 0.15 -0.22 -0.04 3.23 3.23 2d89A1 TRP 37 HB3 -0.08 0.00 -0.05 -0.04 3.23 3.06 2d89A1 TRP 37 HD1 0.01 -0.21 -0.37 -0.04 7.22 6.61 2d89A1 TRP 37 HE1 -0.37 0.05 -0.07 -0.04 10.20 9.77 2d89A1 TRP 37 HE3 -1.91 -0.04 -0.12 -0.04 7.59 5.47 2d89A1 TRP 37 HZ2 0.01 0.03 -0.14 -0.04 7.44 7.30 2d89A1 TRP 37 HZ3 -0.40 0.09 -0.34 -0.04 7.13 6.43 2d89A1 TRP 37 HH2 0.02 0.07 -0.14 -0.04 7.19 7.09 2d89A1 ARG 38 H 0.24 -0.04 -0.16 -0.55 8.46 7.95 2d89A1 ARG 38 HA 0.22 -0.01 0.39 -0.75 4.34 4.19 2d89A1 ARG 38 HB2 0.13 0.03 0.29 -0.04 1.90 2.32 2d89A1 ARG 38 HB3 0.10 -0.02 0.34 -0.04 1.80 2.19 2d89A1 ARG 38 HG2 0.08 -0.05 -0.26 -0.04 1.67 1.41 2d89A1 ARG 38 HG3 0.10 0.06 0.03 -0.04 1.67 1.82 2d89A1 ARG 38 HD2 0.06 0.17 0.13 -0.04 3.22 3.54 2d89A1 ARG 38 HD3 0.07 -0.04 0.16 -0.04 3.22 3.37 2d89A1 ASN 39 H 0.11 0.12 -0.33 -0.55 8.53 7.88 2d89A1 ASN 39 HA 0.09 0.05 0.54 -0.75 4.76 4.69 2d89A1 ASN 39 HB2 0.04 0.07 -0.08 -0.04 2.88 2.87 2d89A1 ASN 39 HB3 0.04 0.08 0.03 -0.04 2.79 2.89 2d89A1 ASN 39 HD21 -0.01 0.06 0.05 -0.04 7.03 7.09 2d89A1 ASN 39 HD22 -0.04 -0.01 0.03 -0.04 7.74 7.68 2d89A1 GLY 40 H 0.15 -0.13 -0.06 -0.55 8.43 7.85 2d89A1 GLY 40 HA2 0.53 0.00 0.23 -0.51 4.01 4.26 2d89A1 GLY 40 HA3 0.23 0.22 0.75 -0.51 4.01 4.70 2d89A1 LEU 41 H 0.04 0.07 0.18 -0.55 8.37 8.12 2d89A1 LEU 41 HA 0.12 0.19 0.59 -0.75 4.35 4.50 2d89A1 LEU 41 HB2 -0.10 0.02 0.25 -0.04 1.64 1.77 2d89A1 LEU 41 HB3 0.01 0.11 0.00 -0.04 1.64 1.72 2d89A1 LEU 41 HG -0.02 -0.05 -0.04 -0.04 1.64 1.49 2d89A1 LEU 41 HD13 -0.06 0.03 0.05 -0.04 0.93 0.91 2d89A1 LEU 41 HD23 -0.09 0.00 -0.21 -0.04 0.89 0.56 2d89A1 SER 42 H -0.33 0.25 0.13 -0.55 8.46 7.96 2d89A1 SER 42 HA -0.28 0.13 0.31 -0.75 4.49 3.89 2d89A1 SER 42 HB2 -2.14 -0.03 -0.05 -0.04 3.95 1.70 2d89A1 SER 42 HB3 -1.15 0.06 -0.06 -0.04 3.93 2.74 2d89A1 PHE 43 H 0.19 0.01 -0.58 -0.55 8.34 7.41 2d89A1 PHE 43 HA 0.60 0.07 0.33 -0.75 4.62 4.87 2d89A1 PHE 43 HB2 0.30 0.02 -0.08 -0.04 3.15 3.35 2d89A1 PHE 43 HB3 0.39 0.06 -0.05 -0.04 3.06 3.42 2d89A1 PHE 43 HD2 0.38 0.04 -0.02 -0.04 7.28 7.64 2d89A1 PHE 43 HE2 0.15 0.04 -0.09 -0.04 7.38 7.44 2d89A1 PHE 43 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.30 2d89A1 CYS 44 H 0.35 0.29 -0.31 -0.55 8.50 8.28 2d89A1 CYS 44 HA 0.22 0.07 0.52 -0.75 4.58 4.63 2d89A1 CYS 44 HB2 0.41 0.14 0.20 -0.04 2.97 3.68 2d89A1 CYS 44 HB3 0.42 -0.12 0.02 -0.04 2.97 3.24 2d89A1 ALA 45 H 0.15 0.57 -0.11 -0.55 8.40 8.46 2d89A1 ALA 45 HA -0.72 0.05 0.33 -0.75 4.34 3.25 2d89A1 ALA 45 HB3 -0.43 0.03 -0.04 -0.04 1.41 0.94 2d89A1 ILE 46 H 0.07 0.53 -0.21 -0.55 8.25 8.09 2d89A1 ILE 46 HA -0.13 0.09 0.32 -0.75 4.18 3.71 2d89A1 ILE 46 HB 0.60 0.03 0.11 -0.04 1.89 2.59 2d89A1 ILE 46 HG12 0.03 0.01 -0.00 -0.04 1.49 1.48 2d89A1 ILE 46 HG13 0.07 0.12 0.07 -0.04 1.21 1.42 2d89A1 ILE 46 HG23 0.67 -0.00 -0.16 -0.04 0.93 1.40 2d89A1 ILE 46 HD13 0.66 -0.04 -0.11 -0.04 0.88 1.35 2d89A1 LEU 47 H 0.41 0.34 -0.14 -0.55 8.37 8.43 2d89A1 LEU 47 HA 0.39 0.02 0.33 -0.75 4.35 4.34 2d89A1 LEU 47 HB2 -0.58 0.01 0.14 -0.04 1.64 1.16 2d89A1 LEU 47 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 2d89A1 LEU 47 HG -0.04 0.05 -0.05 -0.04 1.64 1.57 2d89A1 LEU 47 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 2d89A1 LEU 47 HD23 -0.35 -0.03 0.00 -0.04 0.89 0.48 2d89A1 HIS 48 H 0.20 0.27 -0.78 -0.55 8.41 7.55 2d89A1 HIS 48 HA 0.06 0.05 0.21 -0.75 4.63 4.20 2d89A1 HIS 48 HB2 0.04 -0.05 0.05 -0.04 3.26 3.27 2d89A1 HIS 48 HB3 0.04 0.20 0.08 -0.04 3.20 3.46 2d89A1 HIS 48 HD2 0.11 -0.18 -0.03 -0.04 6.97 6.83 2d89A1 HIS 48 HE1 -0.12 0.02 -0.02 -0.04 7.75 7.58 2d89A1 HIS 49 H 0.19 0.41 -0.24 -0.55 8.41 8.23 2d89A1 HIS 49 HA 0.08 0.01 0.39 -0.75 4.63 4.35 2d89A1 HIS 49 HB2 -0.30 0.05 0.18 -0.04 3.26 3.15 2d89A1 HIS 49 HB3 -0.81 -0.06 0.15 -0.04 3.20 2.45 2d89A1 HIS 49 HD2 -0.91 -0.06 0.00 -0.04 6.97 5.96 2d89A1 HIS 49 HE1 -0.08 -0.09 0.03 -0.04 7.75 7.57 2d89A1 PHE 50 H -0.01 0.23 -0.16 -0.55 8.34 7.85 2d89A1 PHE 50 HA -0.17 0.07 0.53 -0.75 4.62 4.30 2d89A1 PHE 50 HB2 -0.02 -0.01 0.09 -0.04 3.15 3.17 2d89A1 PHE 50 HB3 -0.04 -0.01 0.03 -0.04 3.06 2.99 2d89A1 PHE 50 HD2 -0.17 0.04 -0.01 -0.04 7.28 7.11 2d89A1 PHE 50 HE2 -0.22 -0.04 -0.06 -0.04 7.38 7.02 2d89A1 PHE 50 HZ -0.30 -0.02 -0.04 -0.04 7.32 6.93 2d89A1 ARG 51 H 0.16 0.41 -0.10 -0.55 8.46 8.38 2d89A1 ARG 51 HA -0.01 0.21 0.92 -0.75 4.34 4.71 2d89A1 ARG 51 HB2 0.09 0.03 0.14 -0.04 1.90 2.13 2d89A1 ARG 51 HB3 0.02 -0.13 0.08 -0.04 1.80 1.73 2d89A1 ARG 51 HG2 0.06 -0.02 -0.03 -0.04 1.67 1.64 2d89A1 ARG 51 HG3 0.05 0.07 0.01 -0.04 1.67 1.76 2d89A1 ARG 51 HD2 0.13 0.01 -0.11 -0.04 3.22 3.21 2d89A1 ARG 51 HD3 0.18 -0.10 -0.68 -0.04 3.22 2.59 2d89A1 PRO 52 HA -0.87 -0.02 0.53 -0.51 4.44 3.56 2d89A1 PRO 52 HB2 -0.45 -0.07 0.07 -0.04 2.28 1.78 2d89A1 PRO 52 HB3 -1.09 0.17 0.13 -0.04 2.02 1.19 2d89A1 PRO 52 HG2 -0.16 -0.06 0.00 -0.04 2.03 1.77 2d89A1 PRO 52 HG3 -0.18 0.06 0.05 -0.04 2.03 1.92 2d89A1 PRO 52 HD2 -0.10 0.05 0.15 -0.04 3.68 3.74 2d89A1 PRO 52 HD3 -0.16 0.39 -0.29 -0.04 3.65 3.54 2d89A1 ASP 53 H -0.09 0.10 -0.61 -0.55 8.40 7.26 2d89A1 ASP 53 HA -0.03 0.21 0.77 -0.75 4.63 4.83 2d89A1 ASP 53 HB2 -0.03 0.01 0.02 -0.04 2.71 2.67 2d89A1 ASP 53 HB3 -0.01 0.00 0.15 -0.04 2.70 2.80 2d89A1 LEU 54 H -0.03 0.24 -0.34 -0.55 8.37 7.69 2d89A1 LEU 54 HA 0.01 0.18 0.85 -0.75 4.35 4.62 2d89A1 LEU 54 HB2 0.00 0.31 0.14 -0.04 1.64 2.05 2d89A1 LEU 54 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.49 2d89A1 LEU 54 HG 0.01 -0.05 -0.11 -0.04 1.64 1.45 2d89A1 LEU 54 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2d89A1 LEU 54 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2d89A1 ILE 55 H 0.04 0.10 -0.01 -0.55 8.25 7.83 2d89A1 ILE 55 HA 0.05 0.26 0.85 -0.75 4.18 4.59 2d89A1 ILE 55 HB 0.19 -0.12 0.01 -0.04 1.89 1.93 2d89A1 ILE 55 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 2d89A1 ILE 55 HG13 0.01 0.04 -0.43 -0.04 1.21 0.78 2d89A1 ILE 55 HG23 0.09 0.01 0.02 -0.04 0.93 1.01 2d89A1 ILE 55 HD13 0.09 0.06 -0.17 -0.04 0.88 0.81 2d89A1 ASP 56 H 0.10 0.15 0.06 -0.55 8.40 8.16 2d89A1 ASP 56 HA 0.10 0.31 0.86 -0.75 4.63 5.15 2d89A1 ASP 56 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 2d89A1 ASP 56 HB3 0.03 -0.00 0.12 -0.04 2.70 2.81 2d89A1 TYR 57 H 0.28 0.18 -0.28 -0.55 8.29 7.92 2d89A1 TYR 57 HA 0.02 -0.01 0.30 -0.75 4.56 4.12 2d89A1 TYR 57 HB2 0.10 -0.01 -0.05 -0.04 3.06 3.07 2d89A1 TYR 57 HB3 -0.03 0.11 -0.08 -0.04 2.98 2.94 2d89A1 TYR 57 HD2 -0.11 -0.02 -0.26 -0.04 7.15 6.72 2d89A1 TYR 57 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.73 2d89A1 LYS 58 H 0.18 0.04 -0.80 -0.55 8.42 7.29 2d89A1 LYS 58 HA 0.04 0.08 0.37 -0.75 4.32 4.05 2d89A1 LYS 58 HB2 0.06 0.01 -0.05 -0.04 1.87 1.85 2d89A1 LYS 58 HB3 0.06 0.02 0.06 -0.04 1.79 1.89 2d89A1 LYS 58 HG2 0.34 -0.02 -0.00 -0.04 1.46 1.74 2d89A1 LYS 58 HG3 0.16 -0.01 0.01 -0.04 1.46 1.58 2d89A1 LYS 58 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 2d89A1 LYS 58 HD3 0.10 -0.03 0.01 -0.04 1.68 1.71 2d89A1 LYS 58 HE2 0.17 0.25 0.10 -0.04 2.99 3.48 2d89A1 LYS 58 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 2d89A1 SER 59 H 0.00 0.57 -0.21 -0.55 8.46 8.28 2d89A1 SER 59 HA -0.05 0.22 0.85 -0.75 4.49 4.76 2d89A1 SER 59 HB2 -0.00 -0.04 -0.09 -0.04 3.95 3.77 2d89A1 SER 59 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.96 2d89A1 LEU 60 H -0.17 0.31 -0.27 -0.55 8.37 7.69 2d89A1 LEU 60 HA -0.08 0.11 0.65 -0.75 4.35 4.28 2d89A1 LEU 60 HB2 -0.38 0.12 0.09 -0.04 1.64 1.42 2d89A1 LEU 60 HB3 -0.18 -0.11 0.12 -0.04 1.64 1.42 2d89A1 LEU 60 HG -0.01 0.05 -0.78 -0.04 1.64 0.85 2d89A1 LEU 60 HD13 0.04 -0.03 -0.05 -0.04 0.93 0.85 2d89A1 LEU 60 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 2d89A1 ASN 61 H -0.10 0.19 0.18 -0.55 8.53 8.25 2d89A1 ASN 61 HA -0.13 0.18 0.43 -0.75 4.76 4.49 2d89A1 ASN 61 HB2 -0.05 -0.03 -0.21 -0.04 2.88 2.54 2d89A1 ASN 61 HB3 -0.05 -0.11 0.05 -0.04 2.79 2.64 2d89A1 ASN 61 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.88 2d89A1 ASN 61 HD22 -0.05 -0.09 -0.17 -0.04 7.74 7.39 2d89A1 PRO 62 HA -0.02 0.09 0.38 -0.51 4.44 4.37 2d89A1 PRO 62 HB2 -0.02 0.04 0.07 -0.04 2.28 2.33 2d89A1 PRO 62 HB3 -0.04 0.02 0.12 -0.04 2.02 2.08 2d89A1 PRO 62 HG2 -0.03 0.05 -0.01 -0.04 2.03 2.00 2d89A1 PRO 62 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 2d89A1 PRO 62 HD2 -0.06 0.15 0.21 -0.04 3.68 3.94 2d89A1 PRO 62 HD3 -0.08 0.19 0.17 -0.04 3.65 3.89 2d89A1 GLN 63 H -0.03 0.04 -0.86 -0.55 8.47 7.07 2d89A1 GLN 63 HA -0.00 0.14 0.48 -0.75 4.36 4.23 2d89A1 GLN 63 HB2 -0.01 0.01 0.07 -0.04 2.15 2.19 2d89A1 GLN 63 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 2d89A1 GLN 63 HG2 -0.02 0.05 -0.07 -0.04 2.40 2.32 2d89A1 GLN 63 HG3 -0.03 -0.08 -0.10 -0.04 2.39 2.14 2d89A1 GLN 63 HE21 -0.04 -0.04 -0.04 -0.04 6.97 6.81 2d89A1 GLN 63 HE22 -0.02 -0.07 -0.04 -0.04 7.69 7.52 2d89A1 ASP 64 H -0.01 0.32 -0.37 -0.55 8.40 7.80 2d89A1 ASP 64 HA 0.01 0.13 0.97 -0.75 4.63 4.99 2d89A1 ASP 64 HB2 -0.00 0.13 0.14 -0.04 2.71 2.94 2d89A1 ASP 64 HB3 0.02 -0.31 0.02 -0.04 2.70 2.38 2d89A1 ILE 65 H 0.03 0.11 0.13 -0.55 8.25 7.98 2d89A1 ILE 65 HA 0.07 0.34 0.96 -0.75 4.18 4.80 2d89A1 ILE 65 HB 0.05 -0.11 0.13 -0.04 1.89 1.92 2d89A1 ILE 65 HG12 0.05 -0.03 -0.09 -0.04 1.49 1.38 2d89A1 ILE 65 HG13 0.03 -0.06 -0.14 -0.04 1.21 1.00 2d89A1 ILE 65 HG23 0.08 0.05 -0.07 -0.04 0.93 0.95 2d89A1 ILE 65 HD13 0.04 0.03 -0.03 -0.04 0.88 0.87 2d89A1 LYS 66 H 0.04 0.02 0.15 -0.55 8.42 8.08 2d89A1 LYS 66 HA 0.07 0.27 0.44 -0.75 4.32 4.35 2d89A1 LYS 66 HB2 0.04 0.07 0.12 -0.04 1.87 2.06 2d89A1 LYS 66 HB3 0.04 -0.06 0.11 -0.04 1.79 1.84 2d89A1 LYS 66 HG2 0.05 -0.03 -0.16 -0.04 1.46 1.28 2d89A1 LYS 66 HG3 0.05 -0.03 -0.39 -0.04 1.46 1.06 2d89A1 LYS 66 HD2 0.03 0.02 -0.02 -0.04 1.69 1.69 2d89A1 LYS 66 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2d89A1 LYS 66 HE2 0.03 -0.07 0.05 -0.04 2.99 2.95 2d89A1 LYS 66 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 2d89A1 GLU 67 H 0.03 0.08 -0.03 -0.55 8.60 8.13 2d89A1 GLU 67 HA 0.03 0.07 0.36 -0.75 4.29 4.00 2d89A1 GLU 67 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2d89A1 GLU 67 HB3 0.02 -0.08 0.09 -0.04 1.99 1.98 2d89A1 GLU 67 HG2 0.01 0.06 -0.05 -0.04 2.34 2.32 2d89A1 GLU 67 HG3 0.02 -0.02 -0.19 -0.04 2.34 2.10 2d89A1 ASN 68 H 0.03 0.09 -0.25 -0.55 8.53 7.86 2d89A1 ASN 68 HA 0.05 -0.05 0.29 -0.75 4.76 4.29 2d89A1 ASN 68 HB2 0.07 0.42 -0.00 -0.04 2.88 3.32 2d89A1 ASN 68 HB3 0.10 0.08 -0.07 -0.04 2.79 2.85 2d89A1 ASN 68 HD21 0.03 -0.10 -0.24 -0.04 7.03 6.69 2d89A1 ASN 68 HD22 -0.02 0.30 0.08 -0.04 7.74 8.06 2d89A1 ASN 69 H 0.03 0.25 -0.77 -0.55 8.53 7.49 2d89A1 ASN 69 HA -0.23 -0.04 0.54 -0.75 4.76 4.28 2d89A1 ASN 69 HB2 0.06 0.24 0.31 -0.04 2.88 3.44 2d89A1 ASN 69 HB3 0.05 -0.17 -0.03 -0.04 2.79 2.60 2d89A1 ASN 69 HD21 0.13 0.35 0.14 -0.04 7.03 7.61 2d89A1 ASN 69 HD22 0.26 0.01 -0.56 -0.04 7.74 7.41 2d89A1 LYS 70 H -0.01 0.72 0.25 -0.55 8.42 8.83 2d89A1 LYS 70 HA 0.15 -0.04 0.41 -0.75 4.32 4.09 2d89A1 LYS 70 HB2 0.07 -0.06 0.13 -0.04 1.87 1.98 2d89A1 LYS 70 HB3 0.03 0.00 0.19 -0.04 1.79 1.97 2d89A1 LYS 70 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.40 2d89A1 LYS 70 HG3 0.05 0.04 -0.25 -0.04 1.46 1.25 2d89A1 LYS 70 HD2 0.15 -0.02 0.07 -0.04 1.69 1.85 2d89A1 LYS 70 HD3 0.08 -0.05 0.02 -0.04 1.68 1.69 2d89A1 LYS 70 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2d89A1 LYS 70 HE3 0.06 0.03 -0.05 -0.04 2.99 2.98 2d89A1 LYS 71 H -0.02 0.71 -0.17 -0.55 8.42 8.39 2d89A1 LYS 71 HA 0.01 0.03 0.31 -0.75 4.32 3.92 2d89A1 LYS 71 HB2 0.02 0.13 -0.00 -0.04 1.87 1.98 2d89A1 LYS 71 HB3 0.02 -0.04 0.00 -0.04 1.79 1.73 2d89A1 LYS 71 HG2 0.02 0.00 -0.05 -0.04 1.46 1.40 2d89A1 LYS 71 HG3 0.01 0.16 -0.24 -0.04 1.46 1.35 2d89A1 LYS 71 HD2 0.02 -0.08 -0.21 -0.04 1.69 1.38 2d89A1 LYS 71 HD3 0.04 0.03 -0.09 -0.04 1.68 1.62 2d89A1 LYS 71 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.89 2d89A1 LYS 71 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.93 2d89A1 ALA 72 H -0.11 0.38 -0.35 -0.55 8.40 7.77 2d89A1 ALA 72 HA -0.12 0.02 0.41 -0.75 4.34 3.90 2d89A1 ALA 72 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 2d89A1 TYR 73 H -0.56 0.50 0.09 -0.55 8.29 7.77 2d89A1 TYR 73 HA 0.24 -0.04 0.35 -0.75 4.56 4.35 2d89A1 TYR 73 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 2d89A1 TYR 73 HB3 -0.01 -0.03 0.10 -0.04 2.98 2.99 2d89A1 TYR 73 HD2 -0.01 -0.06 -0.00 -0.04 7.15 7.04 2d89A1 TYR 73 HE2 -0.27 -0.12 -0.18 -0.04 6.85 6.24 2d89A1 ASP 74 H 0.08 0.41 -0.75 -0.55 8.40 7.59 2d89A1 ASP 74 HA 0.08 -0.00 0.41 -0.75 4.63 4.36 2d89A1 ASP 74 HB2 0.03 0.21 0.15 -0.04 2.71 3.06 2d89A1 ASP 74 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.64 2d89A1 GLY 75 H -0.02 0.50 0.09 -0.55 8.43 8.45 2d89A1 GLY 75 HA2 -0.02 0.10 0.60 -0.51 4.01 4.18 2d89A1 GLY 75 HA3 -0.13 0.01 0.37 -0.51 4.01 3.75 2d89A1 PHE 76 H -0.13 0.58 0.13 -0.55 8.34 8.36 2d89A1 PHE 76 HA 0.00 0.05 0.40 -0.75 4.62 4.32 2d89A1 PHE 76 HB2 0.19 0.00 0.02 -0.04 3.15 3.32 2d89A1 PHE 76 HB3 0.05 0.01 -0.01 -0.04 3.06 3.08 2d89A1 PHE 76 HD2 0.12 -0.02 -0.10 -0.04 7.28 7.24 2d89A1 PHE 76 HE2 0.43 -0.02 -0.00 -0.04 7.38 7.74 2d89A1 PHE 76 HZ 0.41 -0.02 0.10 -0.04 7.32 7.78 2d89A1 ALA 77 H 0.25 0.38 -0.18 -0.55 8.40 8.30 2d89A1 ALA 77 HA 0.10 -0.08 0.40 -0.75 4.34 4.00 2d89A1 ALA 77 HB3 0.11 -0.01 0.09 -0.04 1.41 1.55 2d89A1 SER 78 H 0.06 0.26 -1.12 -0.55 8.46 7.11 2d89A1 SER 78 HA 0.03 0.02 0.48 -0.75 4.49 4.27 2d89A1 SER 78 HB2 0.02 0.24 0.36 -0.04 3.95 4.54 2d89A1 SER 78 HB3 0.02 0.02 0.14 -0.04 3.93 4.06 2d89A1 ILE 79 H -0.00 0.38 -0.04 -0.55 8.25 8.04 2d89A1 ILE 79 HA 0.02 0.11 0.61 -0.75 4.18 4.16 2d89A1 ILE 79 HB -0.03 -0.01 0.03 -0.04 1.89 1.83 2d89A1 ILE 79 HG12 -0.09 0.09 0.23 -0.04 1.49 1.68 2d89A1 ILE 79 HG13 -0.21 -0.06 0.04 -0.04 1.21 0.93 2d89A1 ILE 79 HG23 0.01 -0.00 0.01 -0.04 0.93 0.91 2d89A1 ILE 79 HD13 -0.90 -0.04 -0.02 -0.04 0.88 -0.12 2d89A1 GLY 80 H -0.00 0.01 -0.24 -0.55 8.43 7.65 2d89A1 GLY 80 HA2 0.02 0.05 0.15 -0.51 4.01 3.72 2d89A1 GLY 80 HA3 0.02 0.19 0.85 -0.51 4.01 4.57 2d89A1 ILE 81 H 0.01 0.10 0.10 -0.55 8.25 7.92 2d89A1 ILE 81 HA -0.00 0.16 0.78 -0.75 4.18 4.36 2d89A1 ILE 81 HB 0.10 -0.10 -0.37 -0.04 1.89 1.48 2d89A1 ILE 81 HG12 -0.19 0.05 -0.13 -0.04 1.49 1.18 2d89A1 ILE 81 HG13 -0.24 -0.00 -0.17 -0.04 1.21 0.75 2d89A1 ILE 81 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2d89A1 ILE 81 HD13 -0.25 -0.01 0.01 -0.04 0.88 0.59 2d89A1 SER 82 H 0.03 0.24 0.04 -0.55 8.46 8.22 2d89A1 SER 82 HA 0.02 0.01 0.30 -0.75 4.49 4.07 2d89A1 SER 82 HB2 0.02 -0.02 0.06 -0.04 3.95 3.97 2d89A1 SER 82 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2d89A1 ARG 83 H -0.03 0.11 0.17 -0.55 8.46 8.16 2d89A1 ARG 83 HA -0.26 0.07 0.74 -0.75 4.34 4.14 2d89A1 ARG 83 HB2 -0.38 0.03 -0.03 -0.04 1.90 1.48 2d89A1 ARG 83 HB3 -0.13 0.06 0.12 -0.04 1.80 1.80 2d89A1 ARG 83 HG2 -0.10 -0.04 0.18 -0.04 1.67 1.67 2d89A1 ARG 83 HG3 -0.11 -0.01 0.03 -0.04 1.67 1.53 2d89A1 ARG 83 HD2 0.01 0.04 0.11 -0.04 3.22 3.33 2d89A1 ARG 83 HD3 -0.02 -0.01 0.06 -0.04 3.22 3.21 2d89A1 LEU 84 H -0.84 0.05 0.21 -0.55 8.37 7.24 2d89A1 LEU 84 HA -0.19 0.23 0.89 -0.75 4.35 4.52 2d89A1 LEU 84 HB2 -0.21 -0.07 0.07 -0.04 1.64 1.39 2d89A1 LEU 84 HB3 -0.10 -0.03 0.00 -0.04 1.64 1.47 2d89A1 LEU 84 HG 0.04 0.13 -0.22 -0.04 1.64 1.54 2d89A1 LEU 84 HD13 0.09 0.00 -0.11 -0.04 0.93 0.87 2d89A1 LEU 84 HD23 -0.04 0.02 -0.16 -0.04 0.89 0.67 2d89A1 LEU 85 H -0.87 -0.00 0.16 -0.55 8.37 7.11 2d89A1 LEU 85 HA -0.23 0.14 0.77 -0.75 4.35 4.28 2d89A1 LEU 85 HB2 -0.18 -0.03 0.02 -0.04 1.64 1.41 2d89A1 LEU 85 HB3 -0.29 0.04 -0.02 -0.04 1.64 1.33 2d89A1 LEU 85 HG 0.02 0.13 -0.01 -0.04 1.64 1.74 2d89A1 LEU 85 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2d89A1 LEU 85 HD23 0.22 0.00 -0.06 -0.04 0.89 1.02 2d89A1 GLU 86 H -0.14 0.11 0.15 -0.55 8.60 8.18 2d89A1 GLU 86 HA -0.31 0.31 0.89 -0.75 4.29 4.42 2d89A1 GLU 86 HB2 -0.05 -0.11 0.09 -0.04 2.09 1.97 2d89A1 GLU 86 HB3 -0.05 -0.04 0.08 -0.04 1.99 1.93 2d89A1 GLU 86 HG2 -0.15 0.03 -0.16 -0.04 2.34 2.01 2d89A1 GLU 86 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 2d89A1 PRO 87 HA 0.22 0.20 0.48 -0.51 4.44 4.83 2d89A1 PRO 87 HB2 0.11 0.01 0.12 -0.04 2.28 2.47 2d89A1 PRO 87 HB3 0.19 0.01 0.15 -0.04 2.02 2.33 2d89A1 PRO 87 HG2 0.09 -0.07 0.15 -0.04 2.03 2.16 2d89A1 PRO 87 HG3 0.18 0.11 0.11 -0.04 2.03 2.39 2d89A1 PRO 87 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 2d89A1 PRO 87 HD3 0.20 0.26 0.16 -0.04 3.65 4.23 2d89A1 SER 88 H 0.06 0.16 -0.00 -0.55 8.46 8.12 2d89A1 SER 88 HA 0.04 0.08 0.42 -0.75 4.49 4.29 2d89A1 SER 88 HB2 0.02 0.07 -0.01 -0.04 3.95 3.99 2d89A1 SER 88 HB3 0.03 0.05 0.10 -0.04 3.93 4.07 2d89A1 ASP 89 H 0.02 0.06 -0.21 -0.55 8.40 7.72 2d89A1 ASP 89 HA 0.02 0.05 0.29 -0.75 4.63 4.23 2d89A1 ASP 89 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 2d89A1 ASP 89 HB3 0.02 0.04 -0.08 -0.04 2.70 2.64 2d89A1 MET 90 H 0.07 0.24 -0.38 -0.55 8.47 7.85 2d89A1 MET 90 HA 0.08 -0.08 0.23 -0.75 4.52 4.00 2d89A1 MET 90 HB2 0.10 0.13 0.05 -0.04 2.15 2.39 2d89A1 MET 90 HB3 0.12 0.14 0.10 -0.04 2.03 2.35 2d89A1 MET 90 HG2 0.13 -0.02 0.11 -0.04 2.63 2.81 2d89A1 MET 90 HG3 0.18 0.08 0.07 -0.04 2.56 2.86 2d89A1 MET 90 HE3 0.38 0.04 -0.19 -0.04 2.10 2.29 2d89A1 VAL 91 H 0.06 0.36 -0.34 -0.55 8.24 7.77 2d89A1 VAL 91 HA 0.04 0.10 0.62 -0.75 4.13 4.14 2d89A1 VAL 91 HB 0.03 0.01 0.13 -0.04 2.12 2.26 2d89A1 VAL 91 HG13 0.03 -0.02 0.03 -0.04 0.97 0.97 2d89A1 VAL 91 HG23 0.05 -0.01 0.07 -0.04 0.95 1.02 2d89A1 LEU 92 H 0.03 0.43 0.04 -0.55 8.37 8.33 2d89A1 LEU 92 HA 0.02 -0.04 0.35 -0.75 4.35 3.93 2d89A1 LEU 92 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 2d89A1 LEU 92 HB3 0.02 -0.05 0.05 -0.04 1.64 1.61 2d89A1 LEU 92 HG 0.02 0.11 -0.34 -0.04 1.64 1.40 2d89A1 LEU 92 HD13 0.01 -0.04 -0.10 -0.04 0.93 0.76 2d89A1 LEU 92 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.84 2d89A1 LEU 93 H 0.03 0.42 -0.64 -0.55 8.37 7.64 2d89A1 LEU 93 HA 0.02 0.14 0.82 -0.75 4.35 4.58 2d89A1 LEU 93 HB2 0.03 -0.18 0.01 -0.04 1.64 1.45 2d89A1 LEU 93 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.54 2d89A1 LEU 93 HG 0.03 0.13 -0.18 -0.04 1.64 1.58 2d89A1 LEU 93 HD13 0.05 -0.01 -0.48 -0.04 0.93 0.45 2d89A1 LEU 93 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 2d89A1 ALA 94 H 0.03 0.01 0.09 -0.55 8.40 7.99 2d89A1 ALA 94 HA 0.04 0.26 0.82 -0.75 4.34 4.70 2d89A1 ALA 94 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 2d89A1 ILE 95 H 0.04 0.06 0.14 -0.55 8.25 7.94 2d89A1 ILE 95 HA 0.07 0.22 0.89 -0.75 4.18 4.60 2d89A1 ILE 95 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 2d89A1 ILE 95 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 2d89A1 ILE 95 HG13 0.04 -0.01 0.00 -0.04 1.21 1.20 2d89A1 ILE 95 HG23 0.07 0.02 -0.04 -0.04 0.93 0.93 2d89A1 ILE 95 HD13 0.05 0.04 -0.23 -0.04 0.88 0.70 2d89A1 PRO 96 HA 0.06 0.11 0.32 -0.51 4.44 4.43 2d89A1 PRO 96 HB2 0.11 -0.07 0.03 -0.04 2.28 2.30 2d89A1 PRO 96 HB3 0.12 0.10 0.07 -0.04 2.02 2.27 2d89A1 PRO 96 HG2 0.15 -0.20 0.06 -0.04 2.03 1.99 2d89A1 PRO 96 HG3 0.18 0.20 0.14 -0.04 2.03 2.51 2d89A1 PRO 96 HD2 0.10 -0.12 0.06 -0.04 3.68 3.69 2d89A1 PRO 96 HD3 0.11 0.35 0.17 -0.04 3.65 4.23 2d89A1 ASP 97 H 0.05 0.16 0.11 -0.55 8.40 8.17 2d89A1 ASP 97 HA 0.03 0.20 0.77 -0.75 4.63 4.89 2d89A1 ASP 97 HB2 0.01 -0.02 0.23 -0.04 2.71 2.89 2d89A1 ASP 97 HB3 0.01 -0.09 0.08 -0.04 2.70 2.67 2d89A1 LYS 98 H 0.04 0.32 0.13 -0.55 8.42 8.36 2d89A1 LYS 98 HA 0.05 0.10 0.23 -0.75 4.32 3.95 2d89A1 LYS 98 HB2 0.07 0.03 0.07 -0.04 1.87 2.00 2d89A1 LYS 98 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 2d89A1 LYS 98 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.25 2d89A1 LYS 98 HG3 0.11 -0.09 -0.03 -0.04 1.46 1.41 2d89A1 LYS 98 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.71 2d89A1 LYS 98 HD3 0.04 0.03 -0.04 -0.04 1.68 1.66 2d89A1 LYS 98 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 2d89A1 LYS 98 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 2d89A1 LEU 99 H 0.00 0.07 -0.26 -0.55 8.37 7.64 2d89A1 LEU 99 HA -0.03 0.10 0.35 -0.75 4.35 4.02 2d89A1 LEU 99 HB2 -0.00 -0.05 0.03 -0.04 1.64 1.57 2d89A1 LEU 99 HB3 -0.01 0.09 -0.01 -0.04 1.64 1.67 2d89A1 LEU 99 HG 0.00 -0.09 0.04 -0.04 1.64 1.55 2d89A1 LEU 99 HD13 0.00 0.03 -0.00 -0.04 0.93 0.91 2d89A1 LEU 99 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 2d89A1 THR 100 H -0.00 0.01 -0.23 -0.55 8.28 7.50 2d89A1 THR 100 HA -0.01 0.10 0.38 -0.75 4.39 4.11 2d89A1 THR 100 HB 0.00 -0.03 0.19 -0.04 4.32 4.44 2d89A1 THR 100 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 2d89A1 VAL 101 H 0.01 0.54 0.02 -0.55 8.24 8.26 2d89A1 VAL 101 HA 0.07 -0.02 0.32 -0.75 4.13 3.75 2d89A1 VAL 101 HB -0.05 0.02 0.11 -0.04 2.12 2.16 2d89A1 VAL 101 HG13 -0.23 -0.00 -0.10 -0.04 0.97 0.59 2d89A1 VAL 101 HG23 0.12 -0.03 -0.02 -0.04 0.95 0.97 2d89A1 MET 102 H -0.18 0.49 -0.13 -0.55 8.47 8.10 2d89A1 MET 102 HA -0.63 -0.06 0.35 -0.75 4.52 3.42 2d89A1 MET 102 HB2 -0.20 0.18 0.14 -0.04 2.15 2.23 2d89A1 MET 102 HB3 -0.41 -0.02 -0.02 -0.04 2.03 1.55 2d89A1 MET 102 HG2 -1.08 -0.07 0.06 -0.04 2.63 1.50 2d89A1 MET 102 HG3 -0.35 0.08 0.10 -0.04 2.56 2.34 2d89A1 MET 102 HE3 -0.59 -0.01 0.02 -0.04 2.10 1.48 2d89A1 THR 103 H -0.07 0.42 -0.34 -0.55 8.28 7.74 2d89A1 THR 103 HA 0.13 -0.02 0.37 -0.75 4.39 4.12 2d89A1 THR 103 HB 0.02 0.09 0.20 -0.04 4.32 4.58 2d89A1 THR 103 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 2d89A1 TYR 104 H 0.07 0.50 -0.02 -0.55 8.29 8.28 2d89A1 TYR 104 HA -0.07 0.05 0.40 -0.75 4.56 4.18 2d89A1 TYR 104 HB2 -0.06 -0.08 0.11 -0.04 3.06 2.98 2d89A1 TYR 104 HB3 -0.03 0.09 0.15 -0.04 2.98 3.15 2d89A1 TYR 104 HD2 -0.02 0.04 0.03 -0.04 7.15 7.15 2d89A1 TYR 104 HE2 -0.09 0.22 -0.00 -0.04 6.85 6.94 2d89A1 LEU 105 H -0.17 0.61 -0.11 -0.55 8.37 8.16 2d89A1 LEU 105 HA -0.38 -0.04 0.34 -0.75 4.35 3.52 2d89A1 LEU 105 HB2 -0.57 0.15 0.16 -0.04 1.64 1.34 2d89A1 LEU 105 HB3 -0.49 -0.03 -0.06 -0.04 1.64 1.02 2d89A1 LEU 105 HG -0.67 0.01 -0.07 -0.04 1.64 0.87 2d89A1 LEU 105 HD13 -1.29 -0.03 -0.12 -0.04 0.93 -0.55 2d89A1 LEU 105 HD23 -0.67 -0.01 -0.07 -0.04 0.89 0.10 2d89A1 TYR 106 H -0.40 0.67 -0.04 -0.55 8.29 7.97 2d89A1 TYR 106 HA -0.28 -0.05 0.31 -0.75 4.56 3.79 2d89A1 TYR 106 HB2 -0.16 0.24 0.16 -0.04 3.06 3.25 2d89A1 TYR 106 HB3 -0.16 0.00 -0.02 -0.04 2.98 2.76 2d89A1 TYR 106 HD2 -0.17 0.02 -0.03 -0.04 7.15 6.93 2d89A1 TYR 106 HE2 -0.14 -0.04 0.00 -0.04 6.85 6.63 2d89A1 GLN 107 H -0.11 0.35 -0.47 -0.55 8.47 7.69 2d89A1 GLN 107 HA -0.11 0.01 0.38 -0.75 4.36 3.89 2d89A1 GLN 107 HB2 -0.27 0.17 0.22 -0.04 2.15 2.23 2d89A1 GLN 107 HB3 -0.11 -0.05 0.04 -0.04 2.02 1.86 2d89A1 GLN 107 HG2 -0.03 0.19 0.12 -0.04 2.40 2.65 2d89A1 GLN 107 HG3 0.04 -0.06 0.05 -0.04 2.39 2.38 2d89A1 GLN 107 HE21 -0.02 0.03 -0.04 -0.04 6.97 6.89 2d89A1 GLN 107 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.53 2d89A1 ILE 108 H -0.43 0.38 0.05 -0.55 8.25 7.70 2d89A1 ILE 108 HA -0.32 0.01 0.38 -0.75 4.18 3.49 2d89A1 ILE 108 HB -0.35 0.04 0.16 -0.04 1.89 1.71 2d89A1 ILE 108 HG12 -1.40 -0.07 0.02 -0.04 1.49 0.00 2d89A1 ILE 108 HG13 -0.72 -0.00 0.05 -0.04 1.21 0.49 2d89A1 ILE 108 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 2d89A1 ILE 108 HD13 -1.01 0.01 0.05 -0.04 0.88 -0.11 2d89A1 ARG 109 H -0.52 0.46 -0.13 -0.55 8.46 7.72 2d89A1 ARG 109 HA -1.58 -0.04 0.31 -0.75 4.34 2.28 2d89A1 ARG 109 HB2 -1.55 -0.12 0.01 -0.04 1.90 0.19 2d89A1 ARG 109 HB3 -0.57 0.09 0.03 -0.04 1.80 1.31 2d89A1 ARG 109 HG2 -0.57 0.17 -0.31 -0.04 1.67 0.93 2d89A1 ARG 109 HG3 -2.02 -0.06 0.00 -0.04 1.67 -0.44 2d89A1 ARG 109 HD2 -0.30 -0.13 -0.07 -0.04 3.22 2.68 2d89A1 ARG 109 HD3 -0.16 0.04 -0.08 -0.04 3.22 2.98 2d89A1 ALA 110 H -0.26 0.44 -0.44 -0.55 8.40 7.59 2d89A1 ALA 110 HA -0.12 0.24 0.42 -0.75 4.34 4.12 2d89A1 ALA 110 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.35 2d89A1 HIS 111 H -0.11 0.60 0.01 -0.55 8.41 8.36 2d89A1 HIS 111 HA -0.16 -0.02 0.28 -0.75 4.63 3.98 2d89A1 HIS 111 HB2 -0.26 -0.04 0.05 -0.04 3.26 2.97 2d89A1 HIS 111 HB3 -0.53 0.09 0.20 -0.04 3.20 2.91 2d89A1 HIS 111 HD2 -1.38 -0.02 -0.21 -0.04 6.97 5.31 2d89A1 HIS 111 HE1 -0.10 0.05 -0.09 -0.04 7.75 7.56 2d89A1 PHE 112 H -0.12 0.36 -0.11 -0.55 8.34 7.91 2d89A1 PHE 112 HA 0.02 -0.00 0.39 -0.75 4.62 4.27 2d89A1 PHE 112 HB2 0.38 0.04 0.05 -0.04 3.15 3.58 2d89A1 PHE 112 HB3 0.20 -0.04 0.00 -0.04 3.06 3.18 2d89A1 PHE 112 HD2 0.12 0.03 -0.05 -0.04 7.28 7.34 2d89A1 PHE 112 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.27 2d89A1 PHE 112 HZ -0.05 -0.04 -0.03 -0.04 7.32 7.16 2d89A1 SER 113 H 0.16 0.39 -0.34 -0.55 8.46 8.12 2d89A1 SER 113 HA 0.14 0.04 0.96 -0.75 4.49 4.88 2d89A1 SER 113 HB2 0.33 -0.12 0.02 -0.04 3.95 4.13 2d89A1 SER 113 HB3 0.12 0.18 0.22 -0.04 3.93 4.41 2d89A1 SER 114 H 0.02 0.07 0.04 -0.55 8.46 8.04 2d89A1 SER 114 HA -0.05 0.13 0.34 -0.75 4.49 4.16 2d89A1 SER 114 HB2 -0.03 0.03 0.14 -0.04 3.95 4.05 2d89A1 SER 114 HB3 -0.01 -0.08 0.03 -0.04 3.93 3.84 2d89A1 GLY 115 H -0.04 0.13 0.02 -0.55 8.43 7.99 2d89A1 GLY 115 HA2 -0.03 -0.04 0.40 -0.51 4.01 3.83 2d89A1 GLY 115 HA3 -0.04 0.13 0.48 -0.51 4.01 4.06 2d89A1 PRO 116 HA -0.07 -0.04 0.47 -0.51 4.44 4.29 2d89A1 PRO 116 HB2 -0.09 -0.04 -0.06 -0.04 2.28 2.05 2d89A1 PRO 116 HB3 -0.12 0.02 0.03 -0.04 2.02 1.90 2d89A1 PRO 116 HG2 -0.09 0.02 0.08 -0.04 2.03 2.01 2d89A1 PRO 116 HG3 -0.12 0.06 0.03 -0.04 2.03 1.96 2d89A1 PRO 116 HD2 -0.08 0.21 0.16 -0.04 3.68 3.93 2d89A1 PRO 116 HD3 -0.09 0.18 0.16 -0.04 3.65 3.86 2d89A1 SER 117 H -0.05 0.11 0.09 -0.55 8.46 8.06 2d89A1 SER 117 HA -0.04 0.22 0.91 -0.75 4.49 4.82 2d89A1 SER 117 HB2 -0.04 0.07 -0.05 -0.04 3.95 3.89 2d89A1 SER 117 HB3 -0.03 -0.06 0.21 -0.04 3.93 4.00 2d89A1 SER 118 H -0.04 0.19 -0.05 -0.55 8.46 8.01 2d89A1 SER 118 HA -0.04 0.03 0.57 -0.75 4.49 4.29 2d89A1 SER 118 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 2d89A1 SER 118 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 2d89A1 GLY 119 H -0.03 0.05 0.09 -0.55 8.43 8.00 2d89A1 GLY 119 HA2 -0.02 0.01 0.19 -0.51 4.01 3.68 2d89A1 GLY 119 HA3 -0.02 0.19 0.45 -0.51 4.01 4.12