============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 40 0.840 -9.598 -6.061 -7.437 -99.200 -91.000 TYR 49 0.840 3.792 1.111 -10.840 -99.200 -91.000 TRP 58 1.040 0.556 -3.592 -1.721 -99.200 -91.000 TRP6 58 1.020 -0.851 -4.049 -3.544 -99.200 -91.000 PHE 59 1.000 8.539 0.663 -2.165 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oyiA20 ARG 13 H -0.00 -0.00 -0.05 -0.55 8.46 7.85 1oyiA20 ARG 13 HA -0.00 -0.09 0.16 -0.75 4.34 3.65 1oyiA20 ARG 13 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 1oyiA20 ARG 13 HB3 -0.00 0.01 0.16 -0.04 1.80 1.94 1oyiA20 ARG 13 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.60 1oyiA20 ARG 13 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 1oyiA20 ARG 13 HD2 -0.00 -0.00 -0.04 -0.04 3.22 3.14 1oyiA20 ARG 13 HD3 -0.00 -0.02 -0.43 -0.04 3.22 2.73 1oyiA20 SER 14 H -0.01 -0.09 -0.06 -0.55 8.46 7.76 1oyiA20 SER 14 HA -0.01 0.19 0.41 -0.75 4.49 4.33 1oyiA20 SER 14 HB2 -0.00 0.34 -0.04 -0.04 3.95 4.21 1oyiA20 SER 14 HB3 -0.01 -0.27 0.05 -0.04 3.93 3.67 1oyiA20 ASN 15 H -0.01 0.04 0.17 -0.55 8.53 8.19 1oyiA20 ASN 15 HA -0.01 0.34 1.05 -0.75 4.76 5.39 1oyiA20 ASN 15 HB2 -0.03 0.06 -0.06 -0.04 2.88 2.81 1oyiA20 ASN 15 HB3 -0.02 0.12 0.01 -0.04 2.79 2.87 1oyiA20 ASN 15 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 1oyiA20 ASN 15 HD22 -0.01 0.06 0.00 -0.04 7.74 7.75 1oyiA20 ALA 16 H -0.01 0.10 0.17 -0.55 8.40 8.11 1oyiA20 ALA 16 HA -0.01 0.15 0.35 -0.75 4.34 4.07 1oyiA20 ALA 16 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1oyiA20 GLU 17 H -0.01 -0.11 -0.39 -0.55 8.60 7.54 1oyiA20 GLU 17 HA -0.00 0.17 0.38 -0.75 4.29 4.08 1oyiA20 GLU 17 HB2 -0.00 0.13 -0.01 -0.04 2.09 2.17 1oyiA20 GLU 17 HB3 -0.00 -0.00 0.04 -0.04 1.99 1.99 1oyiA20 GLU 17 HG2 -0.01 -0.30 -0.32 -0.04 2.34 1.67 1oyiA20 GLU 17 HG3 -0.01 0.16 -0.23 -0.04 2.34 2.22 1oyiA20 ILE 18 H -0.01 0.12 -0.27 -0.55 8.25 7.54 1oyiA20 ILE 18 HA -0.01 0.10 0.52 -0.75 4.18 4.05 1oyiA20 ILE 18 HB -0.01 0.04 0.18 -0.04 1.89 2.05 1oyiA20 ILE 18 HG12 -0.01 -0.07 -0.02 -0.04 1.49 1.35 1oyiA20 ILE 18 HG13 -0.01 0.07 0.05 -0.04 1.21 1.27 1oyiA20 ILE 18 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.84 1oyiA20 ILE 18 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1oyiA20 VAL 19 H -0.01 0.72 -0.09 -0.55 8.24 8.31 1oyiA20 VAL 19 HA -0.01 0.05 0.43 -0.75 4.13 3.84 1oyiA20 VAL 19 HB -0.01 0.07 0.04 -0.04 2.12 2.18 1oyiA20 VAL 19 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.86 1oyiA20 VAL 19 HG23 -0.03 -0.08 -0.32 -0.04 0.95 0.47 1oyiA20 CYS 20 H -0.00 0.42 -0.29 -0.55 8.50 8.08 1oyiA20 CYS 20 HA 0.01 0.11 0.56 -0.75 4.58 4.51 1oyiA20 CYS 20 HB2 0.00 0.17 0.16 -0.04 2.97 3.26 1oyiA20 CYS 20 HB3 -0.00 0.01 -0.02 -0.04 2.97 2.92 1oyiA20 GLU 21 H -0.00 0.47 -0.10 -0.55 8.60 8.42 1oyiA20 GLU 21 HA -0.01 0.06 0.42 -0.75 4.29 4.01 1oyiA20 GLU 21 HB2 -0.01 0.13 0.26 -0.04 2.09 2.43 1oyiA20 GLU 21 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.92 1oyiA20 GLU 21 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 1oyiA20 GLU 21 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1oyiA20 ALA 22 H -0.00 0.46 -0.35 -0.55 8.40 7.96 1oyiA20 ALA 22 HA -0.00 0.09 0.51 -0.75 4.34 4.18 1oyiA20 ALA 22 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1oyiA20 ILE 23 H 0.01 0.50 -0.09 -0.55 8.25 8.11 1oyiA20 ILE 23 HA 0.02 -0.02 0.20 -0.75 4.18 3.62 1oyiA20 ILE 23 HB 0.05 0.04 0.11 -0.04 1.89 2.05 1oyiA20 ILE 23 HG12 -0.00 -0.02 -0.13 -0.04 1.49 1.30 1oyiA20 ILE 23 HG13 0.09 -0.09 -0.02 -0.04 1.21 1.15 1oyiA20 ILE 23 HG23 0.02 -0.05 0.05 -0.04 0.93 0.90 1oyiA20 ILE 23 HD13 0.15 0.02 -0.38 -0.04 0.88 0.63 1oyiA20 LYS 24 H -0.01 0.41 -0.64 -0.55 8.42 7.63 1oyiA20 LYS 24 HA -0.04 0.01 0.38 -0.75 4.32 3.92 1oyiA20 LYS 24 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 1oyiA20 LYS 24 HB3 -0.02 0.00 0.13 -0.04 1.79 1.86 1oyiA20 LYS 24 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1oyiA20 LYS 24 HG3 -0.03 0.02 -0.19 -0.04 1.46 1.22 1oyiA20 LYS 24 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1oyiA20 LYS 24 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1oyiA20 LYS 24 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1oyiA20 LYS 24 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1oyiA20 THR 25 H -0.01 0.47 -0.10 -0.55 8.28 8.08 1oyiA20 THR 25 HA -0.02 -0.05 0.34 -0.75 4.39 3.91 1oyiA20 THR 25 HB -0.01 0.12 0.29 -0.04 4.32 4.68 1oyiA20 THR 25 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 1oyiA20 ILE 26 H -0.02 0.34 -0.90 -0.55 8.25 7.12 1oyiA20 ILE 26 HA -0.02 -0.02 0.42 -0.75 4.18 3.80 1oyiA20 ILE 26 HB -0.04 0.26 0.13 -0.04 1.89 2.20 1oyiA20 ILE 26 HG12 -0.00 0.14 -0.13 -0.04 1.49 1.45 1oyiA20 ILE 26 HG13 0.01 -0.07 -0.30 -0.04 1.21 0.81 1oyiA20 ILE 26 HG23 -0.02 -0.04 -0.11 -0.04 0.93 0.73 1oyiA20 ILE 26 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 1oyiA20 GLY 27 H -0.12 0.18 0.02 -0.55 8.43 7.96 1oyiA20 GLY 27 HA2 -0.13 0.10 0.39 -0.51 4.01 3.86 1oyiA20 GLY 27 HA3 -0.08 0.18 0.86 -0.51 4.01 4.46 1oyiA20 ILE 28 H -0.08 0.06 0.02 -0.55 8.25 7.70 1oyiA20 ILE 28 HA -0.31 0.28 0.97 -0.75 4.18 4.36 1oyiA20 ILE 28 HB 0.05 0.04 0.06 -0.04 1.89 2.00 1oyiA20 ILE 28 HG12 0.02 0.02 -0.03 -0.04 1.49 1.46 1oyiA20 ILE 28 HG13 0.02 -0.09 -0.05 -0.04 1.21 1.05 1oyiA20 ILE 28 HG23 -0.03 0.04 -0.11 -0.04 0.93 0.78 1oyiA20 ILE 28 HD13 0.10 -0.00 -0.21 -0.04 0.88 0.73 1oyiA20 GLU 29 H -0.01 0.02 0.07 -0.55 8.60 8.13 1oyiA20 GLU 29 HA 0.11 0.08 0.34 -0.75 4.29 4.07 1oyiA20 GLU 29 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1oyiA20 GLU 29 HB3 0.05 0.13 -0.01 -0.04 1.99 2.11 1oyiA20 GLU 29 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 1oyiA20 GLU 29 HG3 0.07 -0.01 0.08 -0.04 2.34 2.44 1oyiA20 GLY 30 H -0.10 -0.11 -0.86 -0.55 8.43 6.82 1oyiA20 GLY 30 HA2 0.01 0.07 0.19 -0.51 4.01 3.77 1oyiA20 GLY 30 HA3 0.51 0.03 0.08 -0.51 4.01 4.12 1oyiA20 ALA 31 H 0.36 0.69 0.19 -0.55 8.40 9.10 1oyiA20 ALA 31 HA 0.13 0.19 0.97 -0.75 4.34 4.87 1oyiA20 ALA 31 HB3 0.12 0.01 0.13 -0.04 1.41 1.62 1oyiA20 THR 32 H 0.15 0.34 0.02 -0.55 8.28 8.24 1oyiA20 THR 32 HA 0.26 0.18 0.86 -0.75 4.39 4.94 1oyiA20 THR 32 HB 0.13 0.20 0.03 -0.04 4.32 4.64 1oyiA20 THR 32 HG23 0.08 -0.04 -0.11 -0.04 1.22 1.10 1oyiA20 ALA 33 H 0.19 0.38 0.23 -0.55 8.40 8.65 1oyiA20 ALA 33 HA 0.09 0.07 0.30 -0.75 4.34 4.05 1oyiA20 ALA 33 HB3 0.11 0.05 0.11 -0.04 1.41 1.64 1oyiA20 ALA 34 H 0.07 0.16 -0.10 -0.55 8.40 7.98 1oyiA20 ALA 34 HA 0.03 0.08 0.30 -0.75 4.34 4.00 1oyiA20 ALA 34 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 1oyiA20 GLN 35 H 0.06 0.11 -0.37 -0.55 8.47 7.72 1oyiA20 GLN 35 HA 0.03 0.04 0.45 -0.75 4.36 4.13 1oyiA20 GLN 35 HB2 0.07 -0.03 0.18 -0.04 2.15 2.33 1oyiA20 GLN 35 HB3 0.05 0.03 -0.00 -0.04 2.02 2.05 1oyiA20 GLN 35 HG2 0.04 -0.06 0.03 -0.04 2.40 2.38 1oyiA20 GLN 35 HG3 0.06 0.11 0.06 -0.04 2.39 2.58 1oyiA20 GLN 35 HE21 0.05 0.10 0.01 -0.04 6.97 7.09 1oyiA20 GLN 35 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 1oyiA20 LEU 36 H 0.04 0.74 -0.03 -0.55 8.37 8.57 1oyiA20 LEU 36 HA -0.00 0.01 0.36 -0.75 4.35 3.97 1oyiA20 LEU 36 HB2 0.01 0.05 -0.00 -0.04 1.64 1.65 1oyiA20 LEU 36 HB3 -0.04 -0.14 -0.02 -0.04 1.64 1.40 1oyiA20 LEU 36 HG -0.05 -0.02 -0.05 -0.04 1.64 1.48 1oyiA20 LEU 36 HD13 0.01 0.07 -0.31 -0.04 0.93 0.66 1oyiA20 LEU 36 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 1oyiA20 THR 37 H 0.02 0.39 -0.82 -0.55 8.28 7.32 1oyiA20 THR 37 HA 0.00 -0.15 0.63 -0.75 4.39 4.11 1oyiA20 THR 37 HB 0.02 0.14 0.03 -0.04 4.32 4.47 1oyiA20 THR 37 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 1oyiA20 ARG 38 H 0.02 0.24 0.01 -0.55 8.46 8.17 1oyiA20 ARG 38 HA 0.01 0.18 0.62 -0.75 4.34 4.39 1oyiA20 ARG 38 HB2 0.02 0.00 0.18 -0.04 1.90 2.06 1oyiA20 ARG 38 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1oyiA20 ARG 38 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.59 1oyiA20 ARG 38 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1oyiA20 ARG 38 HD2 0.02 0.11 -0.10 -0.04 3.22 3.21 1oyiA20 ARG 38 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 1oyiA20 GLN 39 H 0.01 0.66 0.19 -0.55 8.47 8.78 1oyiA20 GLN 39 HA 0.01 0.04 0.31 -0.75 4.36 3.96 1oyiA20 GLN 39 HB2 0.01 0.16 0.11 -0.04 2.15 2.39 1oyiA20 GLN 39 HB3 -0.00 -0.06 -0.11 -0.04 2.02 1.81 1oyiA20 GLN 39 HG2 0.00 -0.04 -0.01 -0.04 2.40 2.30 1oyiA20 GLN 39 HG3 0.00 0.02 0.08 -0.04 2.39 2.46 1oyiA20 GLN 39 HE21 0.01 -0.04 0.05 -0.04 6.97 6.95 1oyiA20 GLN 39 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1oyiA20 LEU 40 H 0.00 -0.04 -1.08 -0.55 8.37 6.70 1oyiA20 LEU 40 HA -0.00 0.22 0.88 -0.75 4.35 4.69 1oyiA20 LEU 40 HB2 -0.01 -0.14 0.10 -0.04 1.64 1.55 1oyiA20 LEU 40 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 1oyiA20 LEU 40 HG -0.00 0.03 -0.21 -0.04 1.64 1.41 1oyiA20 LEU 40 HD13 -0.01 -0.05 0.14 -0.04 0.93 0.97 1oyiA20 LEU 40 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.70 1oyiA20 ASN 41 H -0.00 -0.17 0.05 -0.55 8.53 7.86 1oyiA20 ASN 41 HA 0.00 0.26 0.69 -0.75 4.76 4.96 1oyiA20 ASN 41 HB2 -0.00 -0.11 -0.15 -0.04 2.88 2.57 1oyiA20 ASN 41 HB3 -0.00 -0.06 -0.03 -0.04 2.79 2.66 1oyiA20 ASN 41 HD21 0.00 0.83 0.43 -0.04 7.03 8.25 1oyiA20 ASN 41 HD22 0.00 -0.08 0.10 -0.04 7.74 7.72 1oyiA20 MET 42 H -0.00 -0.10 0.22 -0.55 8.47 8.05 1oyiA20 MET 42 HA 0.00 0.09 0.40 -0.75 4.52 4.26 1oyiA20 MET 42 HB2 0.00 0.44 0.31 -0.04 2.15 2.86 1oyiA20 MET 42 HB3 0.00 -0.03 -0.08 -0.04 2.03 1.88 1oyiA20 MET 42 HG2 0.00 -0.05 0.21 -0.04 2.63 2.75 1oyiA20 MET 42 HG3 0.01 -0.12 0.20 -0.04 2.56 2.60 1oyiA20 MET 42 HE3 0.01 -0.02 0.03 -0.04 2.10 2.09 1oyiA20 GLU 43 H -0.01 0.16 0.19 -0.55 8.60 8.39 1oyiA20 GLU 43 HA -0.01 0.21 0.65 -0.75 4.29 4.39 1oyiA20 GLU 43 HB2 -0.02 0.11 0.22 -0.04 2.09 2.37 1oyiA20 GLU 43 HB3 -0.02 -0.16 0.31 -0.04 1.99 2.08 1oyiA20 GLU 43 HG2 -0.01 0.07 0.08 -0.04 2.34 2.43 1oyiA20 GLU 43 HG3 -0.01 0.06 0.07 -0.04 2.34 2.41 1oyiA20 LYS 44 H -0.00 0.66 -0.57 -0.55 8.42 7.95 1oyiA20 LYS 44 HA -0.01 0.06 0.25 -0.75 4.32 3.87 1oyiA20 LYS 44 HB2 0.01 0.04 0.01 -0.04 1.87 1.90 1oyiA20 LYS 44 HB3 0.01 0.09 0.08 -0.04 1.79 1.92 1oyiA20 LYS 44 HG2 0.01 0.03 -0.15 -0.04 1.46 1.31 1oyiA20 LYS 44 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1oyiA20 LYS 44 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 1oyiA20 LYS 44 HD3 0.02 0.04 -0.01 -0.04 1.68 1.69 1oyiA20 LYS 44 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1oyiA20 LYS 44 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.98 1oyiA20 ARG 45 H -0.01 0.11 -0.39 -0.55 8.46 7.61 1oyiA20 ARG 45 HA -0.01 0.14 0.48 -0.75 4.34 4.20 1oyiA20 ARG 45 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 1oyiA20 ARG 45 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.74 1oyiA20 ARG 45 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 1oyiA20 ARG 45 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1oyiA20 ARG 45 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1oyiA20 ARG 45 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1oyiA20 GLU 46 H -0.02 0.11 -0.05 -0.55 8.60 8.09 1oyiA20 GLU 46 HA -0.02 0.12 0.57 -0.75 4.29 4.20 1oyiA20 GLU 46 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 1oyiA20 GLU 46 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1oyiA20 GLU 46 HG2 -0.02 -0.12 0.05 -0.04 2.34 2.21 1oyiA20 GLU 46 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.38 1oyiA20 VAL 47 H -0.04 1.01 0.09 -0.55 8.24 8.76 1oyiA20 VAL 47 HA -0.11 0.05 0.44 -0.75 4.13 3.76 1oyiA20 VAL 47 HB -0.11 0.01 0.03 -0.04 2.12 2.01 1oyiA20 VAL 47 HG13 -0.04 -0.05 -0.15 -0.04 0.97 0.68 1oyiA20 VAL 47 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 1oyiA20 ASN 48 H -0.04 0.25 -0.60 -0.55 8.53 7.60 1oyiA20 ASN 48 HA -0.04 0.06 0.48 -0.75 4.76 4.51 1oyiA20 ASN 48 HB2 0.01 0.03 0.16 -0.04 2.88 3.05 1oyiA20 ASN 48 HB3 -0.01 0.03 0.32 -0.04 2.79 3.09 1oyiA20 ASN 48 HD21 0.07 -0.01 0.00 -0.04 7.03 7.05 1oyiA20 ASN 48 HD22 0.05 0.00 -0.05 -0.04 7.74 7.70 1oyiA20 LYS 49 H -0.02 0.59 0.03 -0.55 8.42 8.46 1oyiA20 LYS 49 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1oyiA20 LYS 49 HB2 -0.03 0.23 0.25 -0.04 1.87 2.28 1oyiA20 LYS 49 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1oyiA20 LYS 49 HG2 -0.02 -0.03 0.09 -0.04 1.46 1.46 1oyiA20 LYS 49 HG3 -0.13 -0.00 0.08 -0.04 1.46 1.37 1oyiA20 LYS 49 HD2 -0.03 0.02 0.04 -0.04 1.69 1.67 1oyiA20 LYS 49 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 1oyiA20 LYS 49 HE2 -0.13 -0.00 0.03 -0.04 2.99 2.85 1oyiA20 LYS 49 HE3 -0.06 -0.00 0.02 -0.04 2.99 2.91 1oyiA20 ALA 50 H -0.04 0.38 -0.55 -0.55 8.40 7.63 1oyiA20 ALA 50 HA -0.01 0.02 0.49 -0.75 4.34 4.08 1oyiA20 ALA 50 HB3 -0.09 0.02 0.08 -0.04 1.41 1.39 1oyiA20 LEU 51 H -0.23 0.61 -0.14 -0.55 8.37 8.05 1oyiA20 LEU 51 HA -0.63 -0.02 0.38 -0.75 4.35 3.33 1oyiA20 LEU 51 HB2 -0.51 0.19 0.32 -0.04 1.64 1.59 1oyiA20 LEU 51 HB3 -1.71 -0.05 0.02 -0.04 1.64 -0.14 1oyiA20 LEU 51 HG -2.57 -0.03 0.06 -0.04 1.64 -0.95 1oyiA20 LEU 51 HD13 -0.49 -0.08 0.02 -0.04 0.93 0.34 1oyiA20 LEU 51 HD23 -0.88 -0.02 -0.03 -0.04 0.89 -0.07 1oyiA20 TYR 52 H 0.08 0.53 -0.44 -0.55 8.29 7.91 1oyiA20 TYR 52 HA 0.13 0.06 0.44 -0.75 4.56 4.43 1oyiA20 TYR 52 HB2 0.04 -0.01 0.04 -0.04 3.06 3.09 1oyiA20 TYR 52 HB3 -0.01 0.10 0.20 -0.04 2.98 3.24 1oyiA20 TYR 52 HD2 0.03 0.05 0.06 -0.04 7.15 7.25 1oyiA20 TYR 52 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1oyiA20 ASP 53 H 0.21 0.60 0.08 -0.55 8.40 8.75 1oyiA20 ASP 53 HA -0.51 0.03 0.35 -0.75 4.63 3.75 1oyiA20 ASP 53 HB2 0.10 0.17 0.24 -0.04 2.71 3.19 1oyiA20 ASP 53 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.69 1oyiA20 LEU 54 H -0.06 0.61 -0.32 -0.55 8.37 8.04 1oyiA20 LEU 54 HA -0.01 -0.02 0.46 -0.75 4.35 4.03 1oyiA20 LEU 54 HB2 -0.08 0.16 0.07 -0.04 1.64 1.75 1oyiA20 LEU 54 HB3 0.03 -0.10 -0.01 -0.04 1.64 1.53 1oyiA20 LEU 54 HG -0.06 0.22 0.04 -0.04 1.64 1.80 1oyiA20 LEU 54 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1oyiA20 LEU 54 HD23 -0.01 -0.04 -0.03 -0.04 0.89 0.77 1oyiA20 GLN 55 H 0.03 0.43 -0.27 -0.55 8.47 8.12 1oyiA20 GLN 55 HA 0.22 0.03 0.46 -0.75 4.36 4.31 1oyiA20 GLN 55 HB2 0.51 0.14 0.23 -0.04 2.15 2.99 1oyiA20 GLN 55 HB3 0.09 0.09 0.25 -0.04 2.02 2.41 1oyiA20 GLN 55 HG2 0.13 -0.07 -0.01 -0.04 2.40 2.41 1oyiA20 GLN 55 HG3 0.04 -0.00 -0.10 -0.04 2.39 2.29 1oyiA20 GLN 55 HE21 -0.09 -0.02 -0.00 -0.04 6.97 6.82 1oyiA20 GLN 55 HE22 -0.20 -0.05 -0.01 -0.04 7.69 7.38 1oyiA20 ARG 56 H -0.18 0.47 -0.18 -0.55 8.46 8.02 1oyiA20 ARG 56 HA -0.06 0.11 0.63 -0.75 4.34 4.26 1oyiA20 ARG 56 HB2 -0.21 0.04 0.01 -0.04 1.90 1.70 1oyiA20 ARG 56 HB3 -0.12 -0.05 0.10 -0.04 1.80 1.69 1oyiA20 ARG 56 HG2 -0.68 0.23 -0.06 -0.04 1.67 1.12 1oyiA20 ARG 56 HG3 -0.53 -0.07 -0.05 -0.04 1.67 0.98 1oyiA20 ARG 56 HD2 -0.08 0.05 -0.30 -0.04 3.22 2.84 1oyiA20 ARG 56 HD3 -0.12 -0.02 -0.09 -0.04 3.22 2.96 1oyiA20 SER 57 H -0.04 0.17 -0.29 -0.55 8.46 7.75 1oyiA20 SER 57 HA -0.01 0.09 0.64 -0.75 4.49 4.45 1oyiA20 SER 57 HB2 0.00 -0.12 0.22 -0.04 3.95 4.00 1oyiA20 SER 57 HB3 0.00 -0.06 0.06 -0.04 3.93 3.89 1oyiA20 ALA 58 H 0.05 0.56 -0.00 -0.55 8.40 8.47 1oyiA20 ALA 58 HA 0.15 0.11 0.33 -0.75 4.34 4.17 1oyiA20 ALA 58 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 1oyiA20 MET 59 H 0.09 0.24 0.08 -0.55 8.47 8.33 1oyiA20 MET 59 HA 0.06 0.17 0.60 -0.75 4.52 4.59 1oyiA20 MET 59 HB2 0.05 -0.05 0.02 -0.04 2.15 2.13 1oyiA20 MET 59 HB3 0.03 -0.04 0.07 -0.04 2.03 2.05 1oyiA20 MET 59 HG2 0.03 0.08 -0.28 -0.04 2.63 2.42 1oyiA20 MET 59 HG3 0.02 -0.05 0.01 -0.04 2.56 2.49 1oyiA20 MET 59 HE3 0.02 0.04 -0.07 -0.04 2.10 2.05 1oyiA20 VAL 60 H 0.21 0.22 -0.05 -0.55 8.24 8.07 1oyiA20 VAL 60 HA 0.22 0.20 0.82 -0.75 4.13 4.62 1oyiA20 VAL 60 HB 0.37 0.11 0.08 -0.04 2.12 2.65 1oyiA20 VAL 60 HG13 0.10 0.00 -0.26 -0.04 0.97 0.76 1oyiA20 VAL 60 HG23 0.39 -0.04 -0.17 -0.04 0.95 1.09 1oyiA20 TYR 61 H 0.39 0.83 0.18 -0.55 8.29 9.14 1oyiA20 TYR 61 HA 0.05 0.23 0.87 -0.75 4.56 4.95 1oyiA20 TYR 61 HB2 0.12 -0.10 -0.33 -0.04 3.06 2.70 1oyiA20 TYR 61 HB3 0.05 0.19 -0.09 -0.04 2.98 3.09 1oyiA20 TYR 61 HD2 0.05 0.21 -0.51 -0.04 7.15 6.85 1oyiA20 TYR 61 HE2 0.02 0.06 0.01 -0.04 6.85 6.90 1oyiA20 SER 62 H -0.03 0.28 0.13 -0.55 8.46 8.29 1oyiA20 SER 62 HA -0.29 0.30 1.17 -0.75 4.49 4.91 1oyiA20 SER 62 HB2 -0.35 0.02 -0.02 -0.04 3.95 3.55 1oyiA20 SER 62 HB3 -0.28 -0.03 -0.03 -0.04 3.93 3.55 1oyiA20 SER 63 H -0.45 0.39 0.32 -0.55 8.46 8.18 1oyiA20 SER 63 HA -0.54 0.16 0.47 -0.75 4.49 3.82 1oyiA20 SER 63 HB2 -0.70 0.00 0.20 -0.04 3.95 3.41 1oyiA20 SER 63 HB3 -0.37 -0.04 0.00 -0.04 3.93 3.49 1oyiA20 ASP 64 H -0.25 0.00 -0.00 -0.55 8.40 7.60 1oyiA20 ASP 64 HA -0.15 -0.03 0.24 -0.75 4.63 3.94 1oyiA20 ASP 64 HB2 -0.09 0.09 -0.46 -0.04 2.71 2.21 1oyiA20 ASP 64 HB3 -0.08 0.08 0.33 -0.04 2.70 2.99 1oyiA20 ASP 65 H -0.17 0.09 -0.03 -0.55 8.40 7.73 1oyiA20 ASP 65 HA -0.07 0.15 0.66 -0.75 4.63 4.62 1oyiA20 ASP 65 HB2 -0.08 0.06 -0.20 -0.04 2.71 2.45 1oyiA20 ASP 65 HB3 -0.05 -0.02 0.07 -0.04 2.70 2.66 1oyiA20 ILE 66 H -0.05 0.16 0.10 -0.55 8.25 7.91 1oyiA20 ILE 66 HA -0.05 -0.04 0.58 -0.75 4.18 3.91 1oyiA20 ILE 66 HB -0.03 0.01 0.10 -0.04 1.89 1.93 1oyiA20 ILE 66 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 1oyiA20 ILE 66 HG13 -0.04 -0.02 -0.08 -0.04 1.21 1.04 1oyiA20 ILE 66 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 1oyiA20 ILE 66 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.66 1oyiA20 PRO 67 HA -0.02 0.04 0.39 -0.51 4.44 4.33 1oyiA20 PRO 67 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1oyiA20 PRO 67 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 1oyiA20 PRO 67 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1oyiA20 PRO 67 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1oyiA20 PRO 67 HD2 0.01 0.10 0.14 -0.04 3.68 3.89 1oyiA20 PRO 67 HD3 0.00 0.12 0.26 -0.04 3.65 3.99 1oyiA20 PRO 68 HA -0.15 0.16 0.69 -0.51 4.44 4.63 1oyiA20 PRO 68 HB2 -0.09 0.01 0.06 -0.04 2.28 2.22 1oyiA20 PRO 68 HB3 -0.12 0.06 0.10 -0.04 2.02 2.01 1oyiA20 PRO 68 HG2 0.02 -0.03 0.16 -0.04 2.03 2.14 1oyiA20 PRO 68 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1oyiA20 PRO 68 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 1oyiA20 PRO 68 HD3 -0.02 0.11 0.22 -0.04 3.65 3.92 1oyiA20 ARG 69 H -0.23 0.18 0.32 -0.55 8.46 8.18 1oyiA20 ARG 69 HA 0.14 0.11 0.91 -0.75 4.34 4.75 1oyiA20 ARG 69 HB2 -0.20 0.01 -0.16 -0.04 1.90 1.51 1oyiA20 ARG 69 HB3 0.19 0.02 -0.22 -0.04 1.80 1.75 1oyiA20 ARG 69 HG2 0.04 -0.09 -0.46 -0.04 1.67 1.12 1oyiA20 ARG 69 HG3 -0.08 0.27 -0.27 -0.04 1.67 1.56 1oyiA20 ARG 69 HD2 0.04 0.03 -0.16 -0.04 3.22 3.08 1oyiA20 ARG 69 HD3 0.06 0.04 -0.14 -0.04 3.22 3.14 1oyiA20 TRP 70 H 0.52 0.46 -0.03 -0.55 7.97 8.37 1oyiA20 TRP 70 HA 0.06 0.32 0.97 -0.75 4.62 5.21 1oyiA20 TRP 70 HB2 0.09 -0.03 0.26 -0.04 3.23 3.51 1oyiA20 TRP 70 HB3 0.09 0.07 0.12 -0.04 3.23 3.47 1oyiA20 TRP 70 HD1 0.03 0.14 0.17 -0.04 7.22 7.53 1oyiA20 TRP 70 HE1 0.02 -0.07 -0.03 -0.04 10.20 10.07 1oyiA20 TRP 70 HE3 0.05 0.04 -0.08 -0.04 7.59 7.56 1oyiA20 TRP 70 HZ2 0.03 -0.04 -0.05 -0.04 7.44 7.33 1oyiA20 TRP 70 HZ3 0.01 0.06 0.00 -0.04 7.13 7.16 1oyiA20 TRP 70 HH2 0.03 -0.01 -0.15 -0.04 7.19 7.03 1oyiA20 PHE 71 H 0.31 0.30 -0.22 -0.55 8.34 8.17 1oyiA20 PHE 71 HA 0.11 0.14 0.80 -0.75 4.62 4.92 1oyiA20 PHE 71 HB2 0.09 0.01 -0.36 -0.04 3.15 2.85 1oyiA20 PHE 71 HB3 0.06 0.10 -0.04 -0.04 3.06 3.14 1oyiA20 PHE 71 HD2 0.06 0.02 -0.44 -0.04 7.28 6.89 1oyiA20 PHE 71 HE2 0.03 -0.01 -0.18 -0.04 7.38 7.19 1oyiA20 PHE 71 HZ 0.02 0.13 0.04 -0.04 7.32 7.47 1oyiA20 MET 72 H 0.09 0.27 0.05 -0.55 8.47 8.33 1oyiA20 MET 72 HA 0.07 0.12 1.01 -0.75 4.52 4.97 1oyiA20 MET 72 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.12 1oyiA20 MET 72 HB3 -0.04 0.03 0.15 -0.04 2.03 2.13 1oyiA20 MET 72 HG2 0.04 0.05 0.02 -0.04 2.63 2.69 1oyiA20 MET 72 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.46 1oyiA20 MET 72 HE3 -0.02 -0.02 -0.02 -0.04 2.10 2.00 1oyiA20 THR 73 H -0.20 0.05 -0.14 -0.55 8.28 7.44 1oyiA20 THR 73 HA -2.31 -0.02 0.25 -0.75 4.39 1.56 1oyiA20 THR 73 HB -0.34 0.01 -0.18 -0.04 4.32 3.76 1oyiA20 THR 73 HG23 -0.15 -0.00 -0.13 -0.04 1.22 0.90 1oyiA20 THR 74 H -0.49 0.04 0.02 -0.55 8.28 7.29 1oyiA20 THR 74 HA 0.18 0.03 0.18 -0.75 4.39 4.03 1oyiA20 THR 74 HB -0.02 -0.03 -0.09 -0.04 4.32 4.13 1oyiA20 THR 74 HG23 0.01 0.04 -0.04 -0.04 1.22 1.18