============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 8 1.000 1.490 -28.684 3.490 -99.200 -91.000 PHE 25 1.000 -0.833 -0.883 8.100 -99.200 -91.000 TRP 40 1.040 -0.712 17.558 5.541 -99.200 -91.000 TRP6 40 1.020 -1.325 17.628 7.865 -99.200 -91.000 PHE 51 1.000 11.033 7.843 1.904 -99.200 -91.000 PHE 59 1.000 -0.324 2.700 2.337 -99.200 -91.000 HIS 64 0.900 -9.595 2.997 -8.742 -99.200 -91.000 TYR 68 0.840 -12.585 -1.053 -11.484 -99.200 -91.000 PHE 69 1.000 -6.966 -8.980 -8.985 -99.200 -91.000 TYR 71 0.840 -17.488 -3.881 -7.592 -99.200 -91.000 TYR 76 0.840 -14.338 -10.488 -15.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k9pA2 GLY 31 HA2 -0.01 -0.09 0.22 -0.51 4.01 3.62 2k9pA2 GLY 31 HA3 -0.01 -0.05 0.15 -0.51 4.01 3.59 2k9pA2 ASN 32 H -0.01 0.24 0.15 -0.55 8.53 8.36 2k9pA2 ASN 32 HA -0.01 0.07 0.42 -0.75 4.76 4.48 2k9pA2 ASN 32 HB2 -0.01 -0.05 0.06 -0.04 2.88 2.84 2k9pA2 ASN 32 HB3 -0.01 0.16 0.11 -0.04 2.79 3.00 2k9pA2 ASN 32 HD21 -0.01 0.05 -0.12 -0.04 7.03 6.91 2k9pA2 ASN 32 HD22 -0.01 -0.03 -0.09 -0.04 7.74 7.58 2k9pA2 GLY 33 H -0.02 0.28 0.20 -0.55 8.43 8.34 2k9pA2 GLY 33 HA2 -0.02 0.05 0.33 -0.51 4.01 3.87 2k9pA2 GLY 33 HA3 -0.02 0.13 0.65 -0.51 4.01 4.26 2k9pA2 SER 34 H -0.02 0.30 0.19 -0.55 8.46 8.38 2k9pA2 SER 34 HA -0.03 0.13 0.74 -0.75 4.49 4.57 2k9pA2 SER 34 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2k9pA2 SER 34 HB3 -0.02 0.02 0.00 -0.04 3.93 3.89 2k9pA2 THR 35 H -0.05 0.17 0.12 -0.55 8.28 7.98 2k9pA2 THR 35 HA -0.07 0.06 0.31 -0.75 4.39 3.93 2k9pA2 THR 35 HB -0.04 -0.02 0.03 -0.04 4.32 4.25 2k9pA2 THR 35 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 2k9pA2 ILE 36 H -0.07 -0.03 -0.45 -0.55 8.25 7.15 2k9pA2 ILE 36 HA -0.05 0.10 0.51 -0.75 4.18 3.99 2k9pA2 ILE 36 HB -0.06 -0.01 -0.08 -0.04 1.89 1.70 2k9pA2 ILE 36 HG12 -0.04 -0.13 -0.31 -0.04 1.49 0.96 2k9pA2 ILE 36 HG13 -0.03 0.07 -0.13 -0.04 1.21 1.09 2k9pA2 ILE 36 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 2k9pA2 ILE 36 HD13 -0.03 0.00 0.01 -0.04 0.88 0.83 2k9pA2 THR 37 H -0.05 0.11 0.16 -0.55 8.28 7.96 2k9pA2 THR 37 HA -0.11 0.14 0.44 -0.75 4.39 4.11 2k9pA2 THR 37 HB 0.03 -0.26 -0.03 -0.04 4.32 4.02 2k9pA2 THR 37 HG23 0.04 0.03 0.09 -0.04 1.22 1.35 2k9pA2 PHE 38 H 0.08 0.22 0.16 -0.55 8.34 8.25 2k9pA2 PHE 38 HA 0.00 0.10 0.37 -0.75 4.62 4.34 2k9pA2 PHE 38 HB2 0.00 0.03 0.11 -0.04 3.15 3.25 2k9pA2 PHE 38 HB3 0.00 0.00 0.11 -0.04 3.06 3.14 2k9pA2 PHE 38 HD2 0.00 -0.04 0.07 -0.04 7.28 7.27 2k9pA2 PHE 38 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 2k9pA2 PHE 38 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 2k9pA2 ASP 39 H 0.08 0.06 -0.64 -0.55 8.40 7.34 2k9pA2 ASP 39 HA 0.06 0.07 0.36 -0.75 4.63 4.37 2k9pA2 ASP 39 HB2 0.02 0.03 -0.02 -0.04 2.71 2.71 2k9pA2 ASP 39 HB3 0.03 0.07 0.01 -0.04 2.70 2.77 2k9pA2 GLU 40 H 0.01 0.38 -0.28 -0.55 8.60 8.17 2k9pA2 GLU 40 HA 0.01 0.08 0.35 -0.75 4.29 3.98 2k9pA2 GLU 40 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 2k9pA2 GLU 40 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.95 2k9pA2 GLU 40 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 2k9pA2 GLU 40 HG3 -0.04 0.17 -0.06 -0.04 2.34 2.38 2k9pA2 LEU 41 H 0.06 0.18 -0.20 -0.55 8.37 7.87 2k9pA2 LEU 41 HA 0.05 0.05 0.45 -0.75 4.35 4.15 2k9pA2 LEU 41 HB2 0.20 0.09 0.19 -0.04 1.64 2.08 2k9pA2 LEU 41 HB3 0.11 0.03 -0.01 -0.04 1.64 1.73 2k9pA2 LEU 41 HG 0.19 0.02 0.02 -0.04 1.64 1.83 2k9pA2 LEU 41 HD13 0.06 0.01 0.00 -0.04 0.93 0.96 2k9pA2 LEU 41 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 2k9pA2 GLN 42 H 0.09 0.56 -0.01 -0.55 8.47 8.56 2k9pA2 GLN 42 HA 0.04 0.03 0.36 -0.75 4.36 4.03 2k9pA2 GLN 42 HB2 0.05 0.03 0.09 -0.04 2.15 2.28 2k9pA2 GLN 42 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 2k9pA2 GLN 42 HG2 0.07 -0.01 0.03 -0.04 2.40 2.45 2k9pA2 GLN 42 HG3 0.06 -0.06 -0.11 -0.04 2.39 2.24 2k9pA2 GLN 42 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2k9pA2 GLN 42 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 2k9pA2 GLY 43 H 0.03 0.54 -0.31 -0.55 8.43 8.15 2k9pA2 GLY 43 HA2 0.02 0.01 0.44 -0.51 4.01 3.97 2k9pA2 GLY 43 HA3 0.02 0.10 0.30 -0.51 4.01 3.92 2k9pA2 LEU 44 H 0.02 0.64 0.02 -0.55 8.37 8.50 2k9pA2 LEU 44 HA 0.01 0.01 0.38 -0.75 4.35 4.00 2k9pA2 LEU 44 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 2k9pA2 LEU 44 HB3 0.02 0.16 0.18 -0.04 1.64 1.96 2k9pA2 LEU 44 HG 0.03 0.18 0.13 -0.04 1.64 1.94 2k9pA2 LEU 44 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 2k9pA2 LEU 44 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2k9pA2 VAL 45 H 0.02 0.52 -0.21 -0.55 8.24 8.02 2k9pA2 VAL 45 HA 0.02 -0.05 0.64 -0.75 4.13 3.99 2k9pA2 VAL 45 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 2k9pA2 VAL 45 HG13 0.02 0.05 0.01 -0.04 0.97 1.01 2k9pA2 VAL 45 HG23 0.02 -0.01 0.04 -0.04 0.95 0.95 2k9pA2 ASN 46 H 0.02 0.38 -0.16 -0.55 8.53 8.22 2k9pA2 ASN 46 HA 0.01 0.01 0.44 -0.75 4.76 4.48 2k9pA2 ASN 46 HB2 0.02 0.13 0.17 -0.04 2.88 3.16 2k9pA2 ASN 46 HB3 0.01 0.07 0.21 -0.04 2.79 3.05 2k9pA2 ASN 46 HD21 0.01 -0.01 0.02 -0.04 7.03 7.02 2k9pA2 ASN 46 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2k9pA2 SER 47 H 0.01 0.36 -0.16 -0.55 8.46 8.13 2k9pA2 SER 47 HA 0.02 0.03 0.41 -0.75 4.49 4.19 2k9pA2 SER 47 HB2 0.01 -0.04 0.16 -0.04 3.95 4.05 2k9pA2 SER 47 HB3 0.01 0.18 -0.08 -0.04 3.93 4.00 2k9pA2 THR 48 H 0.01 0.27 0.09 -0.55 8.28 8.10 2k9pA2 THR 48 HA 0.00 0.18 0.87 -0.75 4.39 4.69 2k9pA2 THR 48 HB 0.01 0.00 0.30 -0.04 4.32 4.59 2k9pA2 THR 48 HG23 -0.01 0.00 0.02 -0.04 1.22 1.19 2k9pA2 VAL 49 H 0.02 0.79 0.36 -0.55 8.24 8.86 2k9pA2 VAL 49 HA 0.02 0.08 0.47 -0.75 4.13 3.95 2k9pA2 VAL 49 HB 0.02 0.05 0.10 -0.04 2.12 2.25 2k9pA2 VAL 49 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.94 2k9pA2 VAL 49 HG23 0.03 0.00 0.04 -0.04 0.95 0.99 2k9pA2 THR 50 H 0.02 0.16 -0.06 -0.55 8.28 7.86 2k9pA2 THR 50 HA 0.04 0.08 0.34 -0.75 4.39 4.09 2k9pA2 THR 50 HB 0.02 0.09 0.09 -0.04 4.32 4.48 2k9pA2 THR 50 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 2k9pA2 GLN 51 H 0.03 0.16 -0.54 -0.55 8.47 7.57 2k9pA2 GLN 51 HA 0.06 0.05 0.39 -0.75 4.36 4.11 2k9pA2 GLN 51 HB2 0.03 0.03 -0.07 -0.04 2.15 2.09 2k9pA2 GLN 51 HB3 0.02 0.11 -0.02 -0.04 2.02 2.09 2k9pA2 GLN 51 HG2 0.03 0.05 -0.00 -0.04 2.40 2.44 2k9pA2 GLN 51 HG3 0.09 -0.08 0.06 -0.04 2.39 2.42 2k9pA2 GLN 51 HE21 0.07 -0.02 0.00 -0.04 6.97 6.98 2k9pA2 GLN 51 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 2k9pA2 ALA 52 H 0.04 0.35 -0.28 -0.55 8.40 7.97 2k9pA2 ALA 52 HA 0.08 0.02 0.33 -0.75 4.34 4.03 2k9pA2 ALA 52 HB3 0.05 0.05 0.13 -0.04 1.41 1.59 2k9pA2 ILE 53 H 0.07 0.32 -0.14 -0.55 8.25 7.95 2k9pA2 ILE 53 HA 0.09 0.04 0.43 -0.75 4.18 3.99 2k9pA2 ILE 53 HB 0.05 0.09 0.12 -0.04 1.89 2.12 2k9pA2 ILE 53 HG12 0.06 0.01 0.03 -0.04 1.49 1.55 2k9pA2 ILE 53 HG13 0.07 -0.04 0.04 -0.04 1.21 1.24 2k9pA2 ILE 53 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.90 2k9pA2 ILE 53 HD13 0.05 0.02 0.04 -0.04 0.88 0.94 2k9pA2 LEU 54 H 0.07 0.33 -0.17 -0.55 8.37 8.06 2k9pA2 LEU 54 HA 0.04 0.00 0.37 -0.75 4.35 4.00 2k9pA2 LEU 54 HB2 0.09 0.11 0.16 -0.04 1.64 1.96 2k9pA2 LEU 54 HB3 0.04 -0.03 0.04 -0.04 1.64 1.65 2k9pA2 LEU 54 HG 0.05 0.18 0.15 -0.04 1.64 1.98 2k9pA2 LEU 54 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.87 2k9pA2 LEU 54 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 2k9pA2 PHE 55 H 0.21 0.69 -0.06 -0.55 8.34 8.63 2k9pA2 PHE 55 HA -0.01 -0.02 0.37 -0.75 4.62 4.21 2k9pA2 PHE 55 HB2 0.02 0.10 0.11 -0.04 3.15 3.34 2k9pA2 PHE 55 HB3 0.05 0.06 0.12 -0.04 3.06 3.26 2k9pA2 PHE 55 HD2 0.07 0.02 -0.09 -0.04 7.28 7.24 2k9pA2 PHE 55 HE2 0.11 -0.00 -0.03 -0.04 7.38 7.42 2k9pA2 PHE 55 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 2k9pA2 GLY 56 H 0.22 0.65 -0.09 -0.55 8.43 8.66 2k9pA2 GLY 56 HA2 0.18 -0.03 0.42 -0.51 4.01 4.08 2k9pA2 GLY 56 HA3 0.15 0.09 0.34 -0.51 4.01 4.08 2k9pA2 VAL 57 H 0.03 0.65 -0.09 -0.55 8.24 8.29 2k9pA2 VAL 57 HA -0.01 -0.02 0.39 -0.75 4.13 3.74 2k9pA2 VAL 57 HB -0.01 0.11 0.23 -0.04 2.12 2.41 2k9pA2 VAL 57 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.82 2k9pA2 VAL 57 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 2k9pA2 ARG 58 H -0.09 0.65 0.07 -0.55 8.46 8.55 2k9pA2 ARG 58 HA -0.12 -0.02 0.46 -0.75 4.34 3.91 2k9pA2 ARG 58 HB2 -0.16 -0.05 0.07 -0.04 1.90 1.72 2k9pA2 ARG 58 HB3 -0.11 0.00 0.12 -0.04 1.80 1.78 2k9pA2 ARG 58 HG2 -0.22 0.23 0.19 -0.04 1.67 1.83 2k9pA2 ARG 58 HG3 -0.44 0.02 -0.01 -0.04 1.67 1.21 2k9pA2 ARG 58 HD2 -0.10 -0.03 -0.03 -0.04 3.22 3.02 2k9pA2 ARG 58 HD3 -0.15 -0.04 -0.08 -0.04 3.22 2.92 2k9pA2 SER 59 H -0.32 0.60 -0.22 -0.55 8.46 7.97 2k9pA2 SER 59 HA -0.46 -0.04 0.41 -0.75 4.49 3.65 2k9pA2 SER 59 HB2 -0.76 -0.00 0.10 -0.04 3.95 3.24 2k9pA2 SER 59 HB3 -0.43 0.14 0.23 -0.04 3.93 3.82 2k9pA2 GLY 60 H -0.17 0.78 0.04 -0.55 8.43 8.53 2k9pA2 GLY 60 HA2 -0.09 -0.03 0.37 -0.51 4.01 3.75 2k9pA2 GLY 60 HA3 -0.05 0.08 0.37 -0.51 4.01 3.89 2k9pA2 ALA 61 H -0.09 0.62 -0.01 -0.55 8.40 8.37 2k9pA2 ALA 61 HA -0.06 0.00 0.46 -0.75 4.34 3.99 2k9pA2 ALA 61 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 2k9pA2 ALA 62 H -0.14 0.71 0.00 -0.55 8.40 8.43 2k9pA2 ALA 62 HA -0.11 -0.03 0.45 -0.75 4.34 3.89 2k9pA2 ALA 62 HB3 -0.18 -0.00 0.11 -0.04 1.41 1.31 2k9pA2 ALA 63 H -0.19 0.73 -0.14 -0.55 8.40 8.26 2k9pA2 ALA 63 HA -0.16 -0.02 0.48 -0.75 4.34 3.88 2k9pA2 ALA 63 HB3 -0.14 0.01 0.12 -0.04 1.41 1.37 2k9pA2 LEU 64 H -0.08 0.68 0.01 -0.55 8.37 8.43 2k9pA2 LEU 64 HA -0.03 -0.04 0.42 -0.75 4.35 3.95 2k9pA2 LEU 64 HB2 -0.03 0.01 0.17 -0.04 1.64 1.74 2k9pA2 LEU 64 HB3 -0.05 0.15 0.26 -0.04 1.64 1.96 2k9pA2 LEU 64 HG -0.02 -0.08 -0.02 -0.04 1.64 1.47 2k9pA2 LEU 64 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2k9pA2 LEU 64 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 2k9pA2 THR 65 H -0.07 0.60 -0.09 -0.55 8.28 8.18 2k9pA2 THR 65 HA -0.02 -0.02 0.46 -0.75 4.39 4.05 2k9pA2 THR 65 HB -0.04 0.01 0.12 -0.04 4.32 4.36 2k9pA2 THR 65 HG23 -0.08 0.04 0.10 -0.04 1.22 1.24 2k9pA2 LEU 66 H -0.12 0.54 -0.18 -0.55 8.37 8.06 2k9pA2 LEU 66 HA -0.20 -0.02 0.43 -0.75 4.35 3.80 2k9pA2 LEU 66 HB2 -0.44 -0.08 0.10 -0.04 1.64 1.19 2k9pA2 LEU 66 HB3 -0.24 0.28 0.21 -0.04 1.64 1.85 2k9pA2 LEU 66 HG -0.24 0.13 -0.05 -0.04 1.64 1.44 2k9pA2 LEU 66 HD13 -0.80 -0.04 -0.09 -0.04 0.93 -0.04 2k9pA2 LEU 66 HD23 -0.23 -0.02 -0.01 -0.04 0.89 0.58 2k9pA2 ILE 67 H -0.08 0.62 -0.14 -0.55 8.25 8.10 2k9pA2 ILE 67 HA 0.03 0.02 0.47 -0.75 4.18 3.94 2k9pA2 ILE 67 HB -0.01 0.13 0.21 -0.04 1.89 2.18 2k9pA2 ILE 67 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.35 2k9pA2 ILE 67 HG13 -0.07 0.08 0.01 -0.04 1.21 1.19 2k9pA2 ILE 67 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.83 2k9pA2 ILE 67 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.64 2k9pA2 VAL 68 H 0.01 0.59 0.08 -0.55 8.24 8.37 2k9pA2 VAL 68 HA 0.05 0.00 0.39 -0.75 4.13 3.82 2k9pA2 VAL 68 HB 0.03 -0.03 0.08 -0.04 2.12 2.15 2k9pA2 VAL 68 HG13 0.01 -0.01 0.06 -0.04 0.97 0.98 2k9pA2 VAL 68 HG23 0.01 0.05 0.13 -0.04 0.95 1.10 2k9pA2 VAL 69 H 0.07 0.52 -0.15 -0.55 8.24 8.14 2k9pA2 VAL 69 HA 0.12 -0.02 0.44 -0.75 4.13 3.91 2k9pA2 VAL 69 HB 0.10 0.01 0.12 -0.04 2.12 2.30 2k9pA2 VAL 69 HG13 0.18 0.01 0.06 -0.04 0.97 1.18 2k9pA2 VAL 69 HG23 0.22 -0.02 -0.04 -0.04 0.95 1.07 2k9pA2 TRP 70 H 0.40 0.51 -0.19 -0.55 7.97 8.14 2k9pA2 TRP 70 HA 0.00 -0.07 0.38 -0.75 4.62 4.18 2k9pA2 TRP 70 HB2 0.00 0.22 0.27 -0.04 3.23 3.68 2k9pA2 TRP 70 HB3 0.01 -0.03 -0.01 -0.04 3.23 3.15 2k9pA2 TRP 70 HD1 0.01 -0.03 -0.02 -0.04 7.22 7.14 2k9pA2 TRP 70 HE1 0.01 -0.03 -0.04 -0.04 10.20 10.10 2k9pA2 TRP 70 HE3 -0.00 -0.07 -0.20 -0.04 7.59 7.28 2k9pA2 TRP 70 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 2k9pA2 TRP 70 HZ3 -0.00 -0.01 -0.05 -0.04 7.13 7.03 2k9pA2 TRP 70 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 2k9pA2 ILE 71 H 0.19 0.52 -0.21 -0.55 8.25 8.20 2k9pA2 ILE 71 HA 0.06 0.06 0.61 -0.75 4.18 4.15 2k9pA2 ILE 71 HB 0.07 0.10 0.19 -0.04 1.89 2.21 2k9pA2 ILE 71 HG12 0.05 -0.05 0.01 -0.04 1.49 1.46 2k9pA2 ILE 71 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 2k9pA2 ILE 71 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2k9pA2 ILE 71 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.87 2k9pA2 THR 72 H 0.07 0.62 0.14 -0.55 8.28 8.56 2k9pA2 THR 72 HA 0.02 0.02 0.36 -0.75 4.39 4.04 2k9pA2 THR 72 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 2k9pA2 THR 72 HG23 0.05 -0.00 0.07 -0.04 1.22 1.30 2k9pA2 SER 73 H 0.05 0.61 -0.01 -0.55 8.46 8.56 2k9pA2 SER 73 HA -0.02 0.02 0.48 -0.75 4.49 4.22 2k9pA2 SER 73 HB2 0.04 -0.09 0.10 -0.04 3.95 3.96 2k9pA2 SER 73 HB3 -0.03 0.04 -0.07 -0.04 3.93 3.83 2k9pA2 ARG 74 H -0.04 0.17 -0.86 -0.55 8.46 7.18 2k9pA2 ARG 74 HA -0.10 0.16 0.43 -0.75 4.34 4.08 2k9pA2 ARG 74 HB2 -0.04 0.10 -0.04 -0.04 1.90 1.88 2k9pA2 ARG 74 HB3 -0.07 -0.03 0.02 -0.04 1.80 1.68 2k9pA2 ARG 74 HG2 -0.07 -0.07 0.08 -0.04 1.67 1.57 2k9pA2 ARG 74 HG3 -0.06 0.02 0.09 -0.04 1.67 1.68 2k9pA2 ARG 74 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.20 2k9pA2 ARG 74 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 2k9pA2 SER 75 H -0.40 0.32 0.02 -0.55 8.46 7.86 2k9pA2 SER 75 HA -0.50 0.04 0.33 -0.75 4.49 3.60 2k9pA2 SER 75 HB2 -1.99 -0.00 0.12 -0.04 3.95 2.03 2k9pA2 SER 75 HB3 -1.67 0.01 0.04 -0.04 3.93 2.27 2k9pA2 ARG 76 H -0.39 0.02 0.12 -0.55 8.46 7.65 2k9pA2 ARG 76 HA -0.14 0.08 0.43 -0.75 4.34 3.96 2k9pA2 ARG 76 HB2 -0.12 -0.02 0.04 -0.04 1.90 1.77 2k9pA2 ARG 76 HB3 -0.06 -0.01 0.08 -0.04 1.80 1.76 2k9pA2 ARG 76 HG2 -0.13 0.02 0.10 -0.04 1.67 1.61 2k9pA2 ARG 76 HG3 -0.07 -0.01 0.06 -0.04 1.67 1.61 2k9pA2 ARG 76 HD2 -0.05 -0.04 0.08 -0.04 3.22 3.16 2k9pA2 ARG 76 HD3 -0.08 0.07 0.06 -0.04 3.22 3.22 2k9pA2 LYS 77 H -0.05 0.06 0.13 -0.55 8.42 8.01 2k9pA2 LYS 77 HA -0.01 0.03 0.39 -0.75 4.32 3.98 2k9pA2 LYS 77 HB2 -0.00 -0.04 0.16 -0.04 1.87 1.94 2k9pA2 LYS 77 HB3 0.02 0.00 -0.04 -0.04 1.79 1.73 2k9pA2 LYS 77 HG2 -0.02 0.03 0.08 -0.04 1.46 1.52 2k9pA2 LYS 77 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2k9pA2 LYS 77 HD2 0.01 0.02 0.05 -0.04 1.69 1.74 2k9pA2 LYS 77 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 2k9pA2 LYS 77 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2k9pA2 LYS 77 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 2k9pA2 THR 78 H 0.06 0.12 0.20 -0.55 8.28 8.11 2k9pA2 THR 78 HA 0.16 0.16 0.70 -0.75 4.39 4.65 2k9pA2 THR 78 HB 0.32 0.14 0.05 -0.04 4.32 4.79 2k9pA2 THR 78 HG23 0.15 -0.02 -0.01 -0.04 1.22 1.31 2k9pA2 PRO 79 HA 0.08 0.13 0.53 -0.51 4.44 4.67 2k9pA2 PRO 79 HB2 0.14 -0.13 0.03 -0.04 2.28 2.28 2k9pA2 PRO 79 HB3 0.09 0.13 0.12 -0.04 2.02 2.32 2k9pA2 PRO 79 HG2 0.12 -0.15 0.13 -0.04 2.03 2.08 2k9pA2 PRO 79 HG3 0.09 0.13 0.10 -0.04 2.03 2.30 2k9pA2 PRO 79 HD2 0.15 0.10 0.25 -0.04 3.68 4.14 2k9pA2 PRO 79 HD3 0.11 0.28 0.21 -0.04 3.65 4.21 2k9pA2 ILE 80 H 0.07 0.22 0.18 -0.55 8.25 8.18 2k9pA2 ILE 80 HA 0.05 0.11 0.37 -0.75 4.18 3.95 2k9pA2 ILE 80 HB -0.02 0.04 0.04 -0.04 1.89 1.91 2k9pA2 ILE 80 HG12 0.05 -0.02 0.15 -0.04 1.49 1.63 2k9pA2 ILE 80 HG13 0.01 -0.04 0.03 -0.04 1.21 1.17 2k9pA2 ILE 80 HG23 0.02 0.04 0.08 -0.04 0.93 1.02 2k9pA2 ILE 80 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 2k9pA2 PHE 81 H 0.19 0.09 -0.23 -0.55 8.34 7.84 2k9pA2 PHE 81 HA 0.02 0.08 0.34 -0.75 4.62 4.30 2k9pA2 PHE 81 HB2 0.02 -0.02 0.08 -0.04 3.15 3.20 2k9pA2 PHE 81 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 2k9pA2 PHE 81 HD2 0.02 -0.02 0.03 -0.04 7.28 7.26 2k9pA2 PHE 81 HE2 0.01 0.02 -0.00 -0.04 7.38 7.36 2k9pA2 PHE 81 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 2k9pA2 ILE 82 H 0.19 0.20 -0.25 -0.55 8.25 7.84 2k9pA2 ILE 82 HA 0.12 0.05 0.46 -0.75 4.18 4.06 2k9pA2 ILE 82 HB 0.12 0.15 0.15 -0.04 1.89 2.27 2k9pA2 ILE 82 HG12 0.05 0.02 0.04 -0.04 1.49 1.55 2k9pA2 ILE 82 HG13 0.08 -0.07 0.04 -0.04 1.21 1.22 2k9pA2 ILE 82 HG23 0.06 0.01 -0.11 -0.04 0.93 0.84 2k9pA2 ILE 82 HD13 0.09 0.01 0.04 -0.04 0.88 0.99 2k9pA2 ILE 83 H 0.10 0.40 -0.15 -0.55 8.25 8.05 2k9pA2 ILE 83 HA 0.07 0.02 0.28 -0.75 4.18 3.79 2k9pA2 ILE 83 HB 0.06 0.07 0.09 -0.04 1.89 2.06 2k9pA2 ILE 83 HG12 0.10 0.08 -0.09 -0.04 1.49 1.54 2k9pA2 ILE 83 HG13 0.08 0.03 -0.06 -0.04 1.21 1.22 2k9pA2 ILE 83 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 2k9pA2 ILE 83 HD13 0.12 0.00 -0.04 -0.04 0.88 0.92 2k9pA2 ASN 84 H 0.06 0.65 -0.12 -0.55 8.53 8.58 2k9pA2 ASN 84 HA 0.01 -0.01 0.42 -0.75 4.76 4.43 2k9pA2 ASN 84 HB2 -0.05 0.07 0.09 -0.04 2.88 2.95 2k9pA2 ASN 84 HB3 -0.01 0.06 0.15 -0.04 2.79 2.94 2k9pA2 ASN 84 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.98 2k9pA2 ASN 84 HD22 -0.05 -0.00 0.00 -0.04 7.74 7.65 2k9pA2 GLN 85 H 0.14 0.55 -0.07 -0.55 8.47 8.54 2k9pA2 GLN 85 HA 0.05 -0.02 0.41 -0.75 4.36 4.05 2k9pA2 GLN 85 HB2 0.17 0.12 0.17 -0.04 2.15 2.57 2k9pA2 GLN 85 HB3 0.21 -0.04 0.03 -0.04 2.02 2.18 2k9pA2 GLN 85 HG2 0.16 -0.06 0.04 -0.04 2.40 2.50 2k9pA2 GLN 85 HG3 0.33 0.16 0.09 -0.04 2.39 2.93 2k9pA2 GLN 85 HE21 0.07 -0.00 -0.06 -0.04 6.97 6.93 2k9pA2 GLN 85 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2k9pA2 VAL 86 H 0.11 0.61 -0.14 -0.55 8.24 8.27 2k9pA2 VAL 86 HA 0.15 -0.01 0.42 -0.75 4.13 3.94 2k9pA2 VAL 86 HB 0.05 0.07 0.19 -0.04 2.12 2.39 2k9pA2 VAL 86 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 2k9pA2 VAL 86 HG23 0.00 -0.02 -0.05 -0.04 0.95 0.84 2k9pA2 SER 87 H 0.06 0.73 0.07 -0.55 8.46 8.77 2k9pA2 SER 87 HA 0.05 -0.03 0.33 -0.75 4.49 4.08 2k9pA2 SER 87 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 2k9pA2 SER 87 HB3 0.03 -0.05 0.06 -0.04 3.93 3.93 2k9pA2 LEU 88 H 0.03 0.57 -0.12 -0.55 8.37 8.31 2k9pA2 LEU 88 HA 0.00 -0.05 0.39 -0.75 4.35 3.93 2k9pA2 LEU 88 HB2 -0.03 0.18 0.17 -0.04 1.64 1.92 2k9pA2 LEU 88 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.46 2k9pA2 LEU 88 HG -0.01 0.00 0.08 -0.04 1.64 1.67 2k9pA2 LEU 88 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2k9pA2 LEU 88 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 2k9pA2 PHE 89 H 0.13 0.64 -0.14 -0.55 8.34 8.43 2k9pA2 PHE 89 HA 0.04 -0.06 0.44 -0.75 4.62 4.28 2k9pA2 PHE 89 HB2 0.02 0.28 0.27 -0.04 3.15 3.68 2k9pA2 PHE 89 HB3 0.01 -0.06 0.00 -0.04 3.06 2.97 2k9pA2 PHE 89 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2k9pA2 PHE 89 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.42 2k9pA2 PHE 89 HZ 0.30 -0.02 -0.03 -0.04 7.32 7.53 2k9pA2 LEU 90 H 0.16 0.54 -0.03 -0.55 8.37 8.49 2k9pA2 LEU 90 HA 0.09 -0.02 0.41 -0.75 4.35 4.07 2k9pA2 LEU 90 HB2 0.06 0.15 0.18 -0.04 1.64 1.99 2k9pA2 LEU 90 HB3 0.04 -0.05 0.03 -0.04 1.64 1.62 2k9pA2 LEU 90 HG 0.02 -0.02 0.01 -0.04 1.64 1.60 2k9pA2 LEU 90 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2k9pA2 LEU 90 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 2k9pA2 ILE 91 H 0.07 0.54 -0.10 -0.55 8.25 8.21 2k9pA2 ILE 91 HA 0.10 -0.01 0.55 -0.75 4.18 4.07 2k9pA2 ILE 91 HB 0.03 0.14 0.16 -0.04 1.89 2.19 2k9pA2 ILE 91 HG12 0.03 -0.03 0.02 -0.04 1.49 1.47 2k9pA2 ILE 91 HG13 0.05 -0.05 0.02 -0.04 1.21 1.19 2k9pA2 ILE 91 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 2k9pA2 ILE 91 HD13 0.03 0.00 -0.10 -0.04 0.88 0.77 2k9pA2 ILE 92 H 0.07 0.66 0.01 -0.55 8.25 8.44 2k9pA2 ILE 92 HA 0.04 -0.04 0.41 -0.75 4.18 3.84 2k9pA2 ILE 92 HB 0.09 0.15 0.22 -0.04 1.89 2.32 2k9pA2 ILE 92 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.39 2k9pA2 ILE 92 HG13 -0.02 0.09 0.10 -0.04 1.21 1.34 2k9pA2 ILE 92 HG23 0.05 -0.02 -0.04 -0.04 0.93 0.88 2k9pA2 ILE 92 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.48 2k9pA2 LEU 93 H 0.15 0.68 -0.12 -0.55 8.37 8.53 2k9pA2 LEU 93 HA 0.12 -0.02 0.47 -0.75 4.35 4.17 2k9pA2 LEU 93 HB2 0.12 0.16 0.22 -0.04 1.64 2.09 2k9pA2 LEU 93 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 2k9pA2 LEU 93 HG 0.05 -0.08 0.07 -0.04 1.64 1.64 2k9pA2 LEU 93 HD13 0.08 0.01 -0.08 -0.04 0.93 0.89 2k9pA2 LEU 93 HD23 0.20 0.00 0.01 -0.04 0.89 1.06 2k9pA2 HIS 94 H 0.19 0.63 0.04 -0.55 8.41 8.72 2k9pA2 HIS 94 HA 0.09 -0.03 0.42 -0.75 4.63 4.36 2k9pA2 HIS 94 HB2 0.05 0.05 0.18 -0.04 3.26 3.49 2k9pA2 HIS 94 HB3 0.04 0.07 0.20 -0.04 3.20 3.47 2k9pA2 HIS 94 HD2 0.12 -0.03 0.08 -0.04 6.97 7.10 2k9pA2 HIS 94 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.63 2k9pA2 SER 95 H 0.10 0.78 -0.08 -0.55 8.46 8.71 2k9pA2 SER 95 HA -0.02 -0.02 0.40 -0.75 4.49 4.09 2k9pA2 SER 95 HB2 0.02 0.09 0.10 -0.04 3.95 4.11 2k9pA2 SER 95 HB3 0.02 0.04 0.14 -0.04 3.93 4.09 2k9pA2 ALA 96 H 0.09 0.74 0.04 -0.55 8.40 8.71 2k9pA2 ALA 96 HA 0.15 -0.03 0.41 -0.75 4.34 4.12 2k9pA2 ALA 96 HB3 0.10 0.00 0.14 -0.04 1.41 1.61 2k9pA2 LEU 97 H 0.13 0.70 -0.06 -0.55 8.37 8.59 2k9pA2 LEU 97 HA 0.11 -0.01 0.49 -0.75 4.35 4.19 2k9pA2 LEU 97 HB2 0.14 0.11 0.20 -0.04 1.64 2.05 2k9pA2 LEU 97 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 2k9pA2 LEU 97 HG 0.10 0.06 0.08 -0.04 1.64 1.84 2k9pA2 LEU 97 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.86 2k9pA2 LEU 97 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2k9pA2 TYR 98 H 0.15 0.74 0.06 -0.55 8.29 8.69 2k9pA2 TYR 98 HA 0.05 -0.02 0.36 -0.75 4.56 4.20 2k9pA2 TYR 98 HB2 -0.32 0.12 0.19 -0.04 3.06 3.01 2k9pA2 TYR 98 HB3 -0.11 0.02 0.13 -0.04 2.98 2.98 2k9pA2 TYR 98 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.04 2k9pA2 TYR 98 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.86 2k9pA2 PHE 99 H 0.32 0.68 -0.09 -0.55 8.34 8.70 2k9pA2 PHE 99 HA 0.15 -0.03 0.41 -0.75 4.62 4.39 2k9pA2 PHE 99 HB2 0.07 0.02 0.14 -0.04 3.15 3.33 2k9pA2 PHE 99 HB3 0.07 0.10 0.21 -0.04 3.06 3.40 2k9pA2 PHE 99 HD2 0.06 0.02 0.00 -0.04 7.28 7.33 2k9pA2 PHE 99 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 2k9pA2 PHE 99 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2k9pA2 LYS 100 H 0.22 0.60 -0.05 -0.55 8.42 8.63 2k9pA2 LYS 100 HA -0.18 -0.04 0.52 -0.75 4.32 3.87 2k9pA2 LYS 100 HB2 0.10 0.15 0.23 -0.04 1.87 2.31 2k9pA2 LYS 100 HB3 0.04 -0.06 0.06 -0.04 1.79 1.78 2k9pA2 LYS 100 HG2 0.12 -0.07 0.07 -0.04 1.46 1.54 2k9pA2 LYS 100 HG3 0.29 0.08 0.14 -0.04 1.46 1.93 2k9pA2 LYS 100 HD2 0.15 -0.06 0.01 -0.04 1.69 1.75 2k9pA2 LYS 100 HD3 0.12 0.05 -0.01 -0.04 1.68 1.79 2k9pA2 LYS 100 HE2 0.07 -0.02 0.01 -0.04 2.99 3.01 2k9pA2 LYS 100 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.98 2k9pA2 TYR 101 H 0.12 0.73 -0.05 -0.55 8.29 8.54 2k9pA2 TYR 101 HA -0.11 -0.02 0.33 -0.75 4.56 4.00 2k9pA2 TYR 101 HB2 -0.11 0.06 0.08 -0.04 3.06 3.05 2k9pA2 TYR 101 HB3 -0.28 0.08 0.15 -0.04 2.98 2.89 2k9pA2 TYR 101 HD2 -0.25 0.01 -0.05 -0.04 7.15 6.81 2k9pA2 TYR 101 HE2 -0.13 -0.02 -0.02 -0.04 6.85 6.65 2k9pA2 LEU 102 H -0.03 0.61 -0.19 -0.55 8.37 8.21 2k9pA2 LEU 102 HA -0.28 0.02 0.59 -0.75 4.35 3.94 2k9pA2 LEU 102 HB2 0.04 0.16 0.23 -0.04 1.64 2.02 2k9pA2 LEU 102 HB3 0.20 -0.08 0.04 -0.04 1.64 1.76 2k9pA2 LEU 102 HG 0.15 0.19 0.05 -0.04 1.64 1.98 2k9pA2 LEU 102 HD13 0.36 -0.03 -0.02 -0.04 0.93 1.21 2k9pA2 LEU 102 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2k9pA2 LEU 103 H -0.21 0.62 0.11 -0.55 8.37 8.34 2k9pA2 LEU 103 HA 0.07 -0.04 0.42 -0.75 4.35 4.04 2k9pA2 LEU 103 HB2 -0.15 -0.06 0.12 -0.04 1.64 1.50 2k9pA2 LEU 103 HB3 -0.49 0.11 0.18 -0.04 1.64 1.40 2k9pA2 LEU 103 HG -0.16 0.16 0.10 -0.04 1.64 1.70 2k9pA2 LEU 103 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2k9pA2 LEU 103 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.54 2k9pA2 SER 104 H -0.16 0.74 -0.16 -0.55 8.46 8.33 2k9pA2 SER 104 HA -0.10 -0.02 0.34 -0.75 4.49 3.96 2k9pA2 SER 104 HB2 -0.25 0.17 0.06 -0.04 3.95 3.88 2k9pA2 SER 104 HB3 -0.17 -0.06 0.02 -0.04 3.93 3.68 2k9pA2 ASN 105 H -0.25 0.34 -0.45 -0.55 8.53 7.62 2k9pA2 ASN 105 HA -0.16 0.14 0.80 -0.75 4.76 4.78 2k9pA2 ASN 105 HB2 -0.36 0.02 0.04 -0.04 2.88 2.55 2k9pA2 ASN 105 HB3 -0.41 0.03 0.08 -0.04 2.79 2.45 2k9pA2 ASN 105 HD21 -0.26 -0.01 -0.02 -0.04 7.03 6.70 2k9pA2 ASN 105 HD22 -0.15 -0.05 -0.01 -0.04 7.74 7.49 2k9pA2 TYR 106 H -0.20 0.48 0.13 -0.55 8.29 8.16 2k9pA2 TYR 106 HA -0.05 0.02 0.49 -0.75 4.56 4.26 2k9pA2 TYR 106 HB2 -0.09 0.01 0.13 -0.04 3.06 3.07 2k9pA2 TYR 106 HB3 -0.05 -0.06 0.02 -0.04 2.98 2.86 2k9pA2 TYR 106 HD2 -0.06 -0.02 -0.13 -0.04 7.15 6.90 2k9pA2 TYR 106 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 2k9pA2 SER 107 H 0.02 0.59 -0.18 -0.55 8.46 8.34 2k9pA2 SER 107 HA 0.02 0.00 0.55 -0.75 4.49 4.31 2k9pA2 SER 107 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2k9pA2 SER 107 HB3 -0.02 0.05 0.14 -0.04 3.93 4.06 2k9pA2 SER 108 H 0.02 0.41 0.07 -0.55 8.46 8.41 2k9pA2 SER 108 HA -0.01 0.11 0.77 -0.75 4.49 4.60 2k9pA2 SER 108 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2k9pA2 SER 108 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.85 2k9pA2 VAL 109 H -0.01 0.32 -0.08 -0.55 8.24 7.92 2k9pA2 VAL 109 HA -0.00 -0.01 0.45 -0.75 4.13 3.81 2k9pA2 VAL 109 HB 0.00 0.18 0.06 -0.04 2.12 2.32 2k9pA2 VAL 109 HG13 0.00 0.01 -0.08 -0.04 0.97 0.85 2k9pA2 VAL 109 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.85 2k9pA2 THR 110 H -0.00 0.11 0.02 -0.55 8.28 7.86 2k9pA2 THR 110 HA -0.01 0.23 0.63 -0.75 4.39 4.49 2k9pA2 THR 110 HB -0.01 0.00 0.08 -0.04 4.32 4.35 2k9pA2 THR 110 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22