============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 15 0.840 63.785 -8.774 -0.250 -99.200 -91.000 TYR 17 0.840 53.371 -7.649 4.341 -99.200 -91.000 TYR 33 0.840 54.002 -2.129 -3.073 -99.200 -91.000 PHE 34 1.000 49.765 5.345 -6.661 -99.200 -91.000 TRP 43 1.040 55.902 -3.034 10.218 -99.200 -91.000 TRP6 43 1.020 55.534 -4.923 8.788 -99.200 -91.000 TRP 44 1.040 55.484 4.135 5.604 -99.200 -91.000 TRP6 44 1.020 56.693 4.556 3.586 -99.200 -91.000 TYR 55 0.840 48.766 -2.064 8.797 -99.200 -91.000 TYR 60 0.840 59.425 -7.297 3.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA22 GLY 1 HA2 -0.00 -0.16 0.21 -0.51 4.01 3.55 1awwA22 GLY 1 HA3 -0.01 -0.06 0.13 -0.51 4.01 3.56 1awwA22 SER 2 H -0.00 -0.04 0.07 -0.55 8.46 7.94 1awwA22 SER 2 HA 0.00 -0.08 0.32 -0.75 4.49 3.97 1awwA22 SER 2 HB2 0.00 -0.09 -0.10 -0.04 3.95 3.72 1awwA22 SER 2 HB3 0.01 0.39 -0.16 -0.04 3.93 4.13 1awwA22 MET 3 H 0.00 0.01 0.16 -0.55 8.47 8.10 1awwA22 MET 3 HA 0.00 0.10 0.70 -0.75 4.52 4.57 1awwA22 MET 3 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 1awwA22 MET 3 HB3 0.00 -0.01 0.06 -0.04 2.03 2.04 1awwA22 MET 3 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.56 1awwA22 MET 3 HG3 0.00 -0.07 0.07 -0.04 2.56 2.52 1awwA22 MET 3 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05 1awwA22 SER 4 H 0.00 0.02 0.11 -0.55 8.46 8.05 1awwA22 SER 4 HA 0.00 -0.04 0.30 -0.75 4.49 4.00 1awwA22 SER 4 HB2 0.00 -0.07 -0.16 -0.04 3.95 3.68 1awwA22 SER 4 HB3 0.01 0.24 -0.02 -0.04 3.93 4.12 1awwA22 THR 5 H 0.01 0.01 0.14 -0.55 8.28 7.89 1awwA22 THR 5 HA 0.02 -0.03 0.35 -0.75 4.39 3.98 1awwA22 THR 5 HB 0.04 -0.02 0.14 -0.04 4.32 4.43 1awwA22 THR 5 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.16 1awwA22 SER 6 H 0.01 -0.04 -0.11 -0.55 8.46 7.77 1awwA22 SER 6 HA -0.00 0.29 0.81 -0.75 4.49 4.84 1awwA22 SER 6 HB2 -0.00 -0.08 -0.07 -0.04 3.95 3.76 1awwA22 SER 6 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.85 1awwA22 GLU 7 H -0.02 0.14 0.10 -0.55 8.60 8.27 1awwA22 GLU 7 HA -0.03 -0.03 0.32 -0.75 4.29 3.79 1awwA22 GLU 7 HB2 -0.01 0.10 -0.46 -0.04 2.09 1.67 1awwA22 GLU 7 HB3 -0.02 0.02 0.26 -0.04 1.99 2.21 1awwA22 GLU 7 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 1awwA22 GLU 7 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.26 1awwA22 LEU 8 H -0.03 0.05 -0.32 -0.55 8.37 7.53 1awwA22 LEU 8 HA -0.03 0.17 0.57 -0.75 4.35 4.32 1awwA22 LEU 8 HB2 0.03 0.19 -0.40 -0.04 1.64 1.41 1awwA22 LEU 8 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.53 1awwA22 LEU 8 HG 0.14 0.09 -0.06 -0.04 1.64 1.77 1awwA22 LEU 8 HD13 0.06 0.05 0.08 -0.04 0.93 1.08 1awwA22 LEU 8 HD23 0.23 -0.04 -0.05 -0.04 0.89 1.00 1awwA22 LYS 9 H -0.10 0.13 0.03 -0.55 8.42 7.93 1awwA22 LYS 9 HA -0.11 0.22 0.76 -0.75 4.32 4.43 1awwA22 LYS 9 HB2 -0.14 -0.04 0.04 -0.04 1.87 1.69 1awwA22 LYS 9 HB3 -0.08 -0.03 0.21 -0.04 1.79 1.84 1awwA22 LYS 9 HG2 -0.06 0.10 -0.08 -0.04 1.46 1.38 1awwA22 LYS 9 HG3 -0.08 -0.06 -0.10 -0.04 1.46 1.18 1awwA22 LYS 9 HD2 -0.07 -0.02 -0.02 -0.04 1.69 1.54 1awwA22 LYS 9 HD3 -0.04 0.01 0.04 -0.04 1.68 1.65 1awwA22 LYS 9 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1awwA22 LYS 9 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 1awwA22 LYS 10 H -0.11 0.19 0.25 -0.55 8.42 8.20 1awwA22 LYS 10 HA -0.11 -0.03 0.76 -0.75 4.32 4.18 1awwA22 LYS 10 HB2 -0.29 0.12 0.28 -0.04 1.87 1.95 1awwA22 LYS 10 HB3 -0.75 0.08 0.03 -0.04 1.79 1.11 1awwA22 LYS 10 HG2 -0.14 -0.13 0.03 -0.04 1.46 1.18 1awwA22 LYS 10 HG3 -0.22 0.02 -0.04 -0.04 1.46 1.17 1awwA22 LYS 10 HD2 -0.31 0.07 -0.07 -0.04 1.69 1.34 1awwA22 LYS 10 HD3 -0.33 -0.02 -0.39 -0.04 1.68 0.90 1awwA22 LYS 10 HE2 -0.11 -0.08 0.11 -0.04 2.99 2.87 1awwA22 LYS 10 HE3 -0.10 -0.07 0.02 -0.04 2.99 2.81 1awwA22 VAL 11 H 0.04 0.43 0.27 -0.55 8.24 8.43 1awwA22 VAL 11 HA 0.07 -0.11 0.68 -0.75 4.13 4.03 1awwA22 VAL 11 HB 0.23 0.08 0.05 -0.04 2.12 2.44 1awwA22 VAL 11 HG13 0.36 -0.05 -0.07 -0.04 0.97 1.17 1awwA22 VAL 11 HG23 0.44 -0.05 -0.26 -0.04 0.95 1.03 1awwA22 VAL 12 H 0.05 0.08 -0.66 -0.55 8.24 7.16 1awwA22 VAL 12 HA -0.10 0.17 0.64 -0.75 4.13 4.08 1awwA22 VAL 12 HB -0.01 0.04 -0.26 -0.04 2.12 1.85 1awwA22 VAL 12 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.67 1awwA22 VAL 12 HG23 -0.05 0.00 -0.17 -0.04 0.95 0.70 1awwA22 ALA 13 H -0.06 0.25 0.08 -0.55 8.40 8.13 1awwA22 ALA 13 HA 0.26 0.15 0.86 -0.75 4.34 4.86 1awwA22 ALA 13 HB3 0.14 -0.07 -0.07 -0.04 1.41 1.37 1awwA22 LEU 14 H 0.07 0.61 0.33 -0.55 8.37 8.83 1awwA22 LEU 14 HA -0.29 0.09 0.88 -0.75 4.35 4.28 1awwA22 LEU 14 HB2 -0.17 0.11 0.20 -0.04 1.64 1.75 1awwA22 LEU 14 HB3 -0.56 -0.09 0.07 -0.04 1.64 1.01 1awwA22 LEU 14 HG -0.06 -0.07 -0.32 -0.04 1.64 1.16 1awwA22 LEU 14 HD13 -0.07 0.03 -0.20 -0.04 0.93 0.65 1awwA22 LEU 14 HD23 -0.14 -0.02 -0.11 -0.04 0.89 0.57 1awwA22 TYR 15 H 0.13 0.15 0.17 -0.55 8.29 8.19 1awwA22 TYR 15 HA 0.05 0.16 0.76 -0.75 4.56 4.78 1awwA22 TYR 15 HB2 -0.24 0.00 -0.00 -0.04 3.06 2.78 1awwA22 TYR 15 HB3 0.08 -0.02 0.14 -0.04 2.98 3.15 1awwA22 TYR 15 HD2 -0.30 -0.04 -0.00 -0.04 7.15 6.77 1awwA22 TYR 15 HE2 -0.14 -0.01 -0.02 -0.04 6.85 6.65 1awwA22 ASP 16 H 0.33 0.15 0.15 -0.55 8.40 8.49 1awwA22 ASP 16 HA 0.24 0.05 0.47 -0.75 4.63 4.63 1awwA22 ASP 16 HB2 0.19 0.01 0.15 -0.04 2.71 3.02 1awwA22 ASP 16 HB3 0.16 0.02 0.02 -0.04 2.70 2.86 1awwA22 TYR 17 H 0.19 0.24 -0.12 -0.55 8.29 8.05 1awwA22 TYR 17 HA 0.03 0.08 0.46 -0.75 4.56 4.37 1awwA22 TYR 17 HB2 -0.22 0.14 -0.15 -0.04 3.06 2.80 1awwA22 TYR 17 HB3 -0.02 -0.08 -0.10 -0.04 2.98 2.73 1awwA22 TYR 17 HD2 -0.05 -0.01 0.04 -0.04 7.15 7.09 1awwA22 TYR 17 HE2 0.13 0.04 -0.05 -0.04 6.85 6.92 1awwA22 MET 18 H 0.05 0.04 0.07 -0.55 8.47 8.08 1awwA22 MET 18 HA -0.10 0.02 0.45 -0.75 4.52 4.14 1awwA22 MET 18 HB2 -0.03 0.09 0.09 -0.04 2.15 2.26 1awwA22 MET 18 HB3 0.01 -0.06 0.13 -0.04 2.03 2.06 1awwA22 MET 18 HG2 0.04 -0.11 0.06 -0.04 2.63 2.57 1awwA22 MET 18 HG3 -0.02 0.09 -0.17 -0.04 2.56 2.41 1awwA22 MET 18 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.07 1awwA22 PRO 19 HA -0.24 -0.01 0.19 -0.51 4.44 3.87 1awwA22 PRO 19 HB2 -0.07 -0.01 -0.26 -0.04 2.28 1.91 1awwA22 PRO 19 HB3 -0.09 0.40 -0.10 -0.04 2.02 2.18 1awwA22 PRO 19 HG2 -0.05 0.03 -0.04 -0.04 2.03 1.93 1awwA22 PRO 19 HG3 -0.07 0.03 -0.09 -0.04 2.03 1.86 1awwA22 PRO 19 HD2 -0.06 0.09 0.12 -0.04 3.68 3.79 1awwA22 PRO 19 HD3 -0.09 0.06 0.13 -0.04 3.65 3.71 1awwA22 MET 20 H -0.09 -0.13 0.10 -0.55 8.47 7.79 1awwA22 MET 20 HA -0.04 0.26 0.83 -0.75 4.52 4.82 1awwA22 MET 20 HB2 -0.07 -0.18 0.15 -0.04 2.15 2.00 1awwA22 MET 20 HB3 -0.04 0.04 0.02 -0.04 2.03 2.02 1awwA22 MET 20 HG2 -0.02 0.20 -0.35 -0.04 2.63 2.42 1awwA22 MET 20 HG3 -0.02 -0.04 -0.08 -0.04 2.56 2.38 1awwA22 MET 20 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 1awwA22 ASN 21 H -0.07 -0.20 0.16 -0.55 8.53 7.88 1awwA22 ASN 21 HA -0.04 0.29 0.91 -0.75 4.76 5.17 1awwA22 ASN 21 HB2 -0.06 0.00 -0.01 -0.04 2.88 2.77 1awwA22 ASN 21 HB3 -0.06 -0.19 0.18 -0.04 2.79 2.68 1awwA22 ASN 21 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 1awwA22 ASN 21 HD22 -0.03 0.04 -0.01 -0.04 7.74 7.69 1awwA22 ALA 22 H -0.06 -0.19 0.21 -0.55 8.40 7.81 1awwA22 ALA 22 HA -0.02 0.18 0.47 -0.75 4.34 4.22 1awwA22 ALA 22 HB3 -0.01 0.04 -0.12 -0.04 1.41 1.27 1awwA22 ASN 23 H -0.05 -0.02 0.20 -0.55 8.53 8.11 1awwA22 ASN 23 HA 0.11 0.15 0.42 -0.75 4.76 4.68 1awwA22 ASN 23 HB2 -0.20 -0.15 0.24 -0.04 2.88 2.74 1awwA22 ASN 23 HB3 -0.47 0.04 -0.02 -0.04 2.79 2.30 1awwA22 ASN 23 HD21 0.29 0.05 0.03 -0.04 7.03 7.36 1awwA22 ASN 23 HD22 0.13 0.03 -0.01 -0.04 7.74 7.85 1awwA22 ASP 24 H -0.11 -0.14 0.05 -0.55 8.40 7.65 1awwA22 ASP 24 HA 0.11 -0.02 0.45 -0.75 4.63 4.41 1awwA22 ASP 24 HB2 -0.14 -0.39 0.16 -0.04 2.71 2.30 1awwA22 ASP 24 HB3 -0.37 0.33 -0.00 -0.04 2.70 2.62 1awwA22 LEU 25 H 0.07 0.25 0.35 -0.55 8.37 8.49 1awwA22 LEU 25 HA -0.01 0.19 0.60 -0.75 4.35 4.37 1awwA22 LEU 25 HB2 0.08 -0.21 -0.09 -0.04 1.64 1.38 1awwA22 LEU 25 HB3 0.02 0.19 -0.06 -0.04 1.64 1.74 1awwA22 LEU 25 HG -0.00 -0.04 -0.22 -0.04 1.64 1.34 1awwA22 LEU 25 HD13 0.04 0.04 -0.21 -0.04 0.93 0.76 1awwA22 LEU 25 HD23 -0.04 0.05 -0.41 -0.04 0.89 0.45 1awwA22 GLN 26 H -0.02 0.12 0.05 -0.55 8.47 8.07 1awwA22 GLN 26 HA -0.10 0.10 0.58 -0.75 4.36 4.19 1awwA22 GLN 26 HB2 -0.02 0.01 0.14 -0.04 2.15 2.24 1awwA22 GLN 26 HB3 0.03 -0.06 0.23 -0.04 2.02 2.17 1awwA22 GLN 26 HG2 0.01 0.09 -0.02 -0.04 2.40 2.44 1awwA22 GLN 26 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.39 1awwA22 GLN 26 HE21 0.06 0.07 -0.09 -0.04 6.97 6.97 1awwA22 GLN 26 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 1awwA22 LEU 27 H -0.05 0.53 0.07 -0.55 8.37 8.38 1awwA22 LEU 27 HA 0.30 0.11 0.47 -0.75 4.35 4.47 1awwA22 LEU 27 HB2 0.19 0.06 0.02 -0.04 1.64 1.87 1awwA22 LEU 27 HB3 0.27 -0.03 -0.02 -0.04 1.64 1.81 1awwA22 LEU 27 HG -0.73 -0.02 -0.26 -0.04 1.64 0.59 1awwA22 LEU 27 HD13 0.00 0.04 -0.16 -0.04 0.93 0.78 1awwA22 LEU 27 HD23 -0.26 -0.02 -0.11 -0.04 0.89 0.46 1awwA22 ARG 28 H 0.49 0.23 -0.03 -0.55 8.46 8.60 1awwA22 ARG 28 HA 0.17 -0.08 0.44 -0.75 4.34 4.12 1awwA22 ARG 28 HB2 0.13 0.18 -0.39 -0.04 1.90 1.78 1awwA22 ARG 28 HB3 0.12 -0.04 -0.07 -0.04 1.80 1.76 1awwA22 ARG 28 HG2 0.08 0.09 -0.10 -0.04 1.67 1.69 1awwA22 ARG 28 HG3 0.08 -0.02 0.03 -0.04 1.67 1.71 1awwA22 ARG 28 HD2 0.05 -0.02 -0.05 -0.04 3.22 3.16 1awwA22 ARG 28 HD3 0.05 -0.03 -0.09 -0.04 3.22 3.10 1awwA22 LYS 29 H 0.13 0.02 -0.29 -0.55 8.42 7.73 1awwA22 LYS 29 HA 0.04 -0.03 -0.16 -0.75 4.32 3.41 1awwA22 LYS 29 HB2 -0.10 0.21 -0.26 -0.04 1.87 1.68 1awwA22 LYS 29 HB3 0.05 -0.20 -0.28 -0.04 1.79 1.31 1awwA22 LYS 29 HG2 0.05 -0.09 -0.01 -0.04 1.46 1.36 1awwA22 LYS 29 HG3 -0.00 0.06 -0.16 -0.04 1.46 1.32 1awwA22 LYS 29 HD2 0.08 0.04 0.01 -0.04 1.69 1.78 1awwA22 LYS 29 HD3 0.09 -0.07 -0.01 -0.04 1.68 1.65 1awwA22 LYS 29 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 1awwA22 LYS 29 HE3 0.06 0.00 0.00 -0.04 2.99 3.01 1awwA22 GLY 30 H -0.04 0.67 0.18 -0.55 8.43 8.70 1awwA22 GLY 30 HA2 -0.05 -0.01 0.43 -0.51 4.01 3.87 1awwA22 GLY 30 HA3 -0.03 0.09 0.63 -0.51 4.01 4.19 1awwA22 ASP 31 H -0.02 0.40 -0.62 -0.55 8.40 7.61 1awwA22 ASP 31 HA -0.10 0.06 0.56 -0.75 4.63 4.40 1awwA22 ASP 31 HB2 -0.01 0.00 0.00 -0.04 2.71 2.66 1awwA22 ASP 31 HB3 -0.11 -0.01 0.00 -0.04 2.70 2.54 1awwA22 GLU 32 H -0.22 0.10 0.22 -0.55 8.60 8.16 1awwA22 GLU 32 HA -0.47 0.13 1.02 -0.75 4.29 4.22 1awwA22 GLU 32 HB2 -0.11 -0.06 0.08 -0.04 2.09 1.96 1awwA22 GLU 32 HB3 -0.12 0.05 0.09 -0.04 1.99 1.97 1awwA22 GLU 32 HG2 -0.08 0.33 0.05 -0.04 2.34 2.60 1awwA22 GLU 32 HG3 -0.13 -0.05 -0.35 -0.04 2.34 1.77 1awwA22 TYR 33 H -0.03 0.60 0.33 -0.55 8.29 8.64 1awwA22 TYR 33 HA 0.23 0.15 0.91 -0.75 4.56 5.09 1awwA22 TYR 33 HB2 0.17 -0.08 -0.15 -0.04 3.06 2.95 1awwA22 TYR 33 HB3 0.18 0.21 0.00 -0.04 2.98 3.33 1awwA22 TYR 33 HD2 0.13 -0.02 -0.23 -0.04 7.15 6.99 1awwA22 TYR 33 HE2 0.11 0.03 -0.22 -0.04 6.85 6.73 1awwA22 PHE 34 H 0.46 0.78 0.33 -0.55 8.34 9.36 1awwA22 PHE 34 HA 0.06 0.22 1.07 -0.75 4.62 5.21 1awwA22 PHE 34 HB2 0.07 -0.01 0.14 -0.04 3.15 3.31 1awwA22 PHE 34 HB3 0.02 0.06 0.01 -0.04 3.06 3.11 1awwA22 PHE 34 HD2 0.04 -0.03 -0.25 -0.04 7.28 6.99 1awwA22 PHE 34 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1awwA22 PHE 34 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.20 1awwA22 ILE 35 H -0.05 0.78 0.17 -0.55 8.25 8.60 1awwA22 ILE 35 HA -0.05 0.00 0.64 -0.75 4.18 4.02 1awwA22 ILE 35 HB -0.21 -0.07 -0.21 -0.04 1.89 1.36 1awwA22 ILE 35 HG12 0.03 -0.08 -0.38 -0.04 1.49 1.01 1awwA22 ILE 35 HG13 -0.10 0.09 -0.28 -0.04 1.21 0.88 1awwA22 ILE 35 HG23 -0.86 -0.02 -0.18 -0.04 0.93 -0.16 1awwA22 ILE 35 HD13 0.30 0.00 -0.28 -0.04 0.88 0.87 1awwA22 LEU 36 H -0.20 -0.00 0.17 -0.55 8.37 7.78 1awwA22 LEU 36 HA -0.07 0.27 0.92 -0.75 4.35 4.71 1awwA22 LEU 36 HB2 -0.08 0.25 0.27 -0.04 1.64 2.05 1awwA22 LEU 36 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 1awwA22 LEU 36 HG -0.01 0.09 -0.01 -0.04 1.64 1.68 1awwA22 LEU 36 HD13 0.03 -0.05 -0.11 -0.04 0.93 0.76 1awwA22 LEU 36 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 1awwA22 GLU 37 H -0.33 0.03 0.23 -0.55 8.60 7.98 1awwA22 GLU 37 HA -0.24 0.14 0.41 -0.75 4.29 3.84 1awwA22 GLU 37 HB2 -0.11 0.13 -0.56 -0.04 2.09 1.51 1awwA22 GLU 37 HB3 -0.11 -0.09 -0.12 -0.04 1.99 1.63 1awwA22 GLU 37 HG2 -0.07 -0.14 0.06 -0.04 2.34 2.14 1awwA22 GLU 37 HG3 -0.09 0.11 0.17 -0.04 2.34 2.48 1awwA22 GLU 38 H -0.13 0.23 0.04 -0.55 8.60 8.19 1awwA22 GLU 38 HA -0.14 0.18 0.76 -0.75 4.29 4.34 1awwA22 GLU 38 HB2 0.30 0.00 0.15 -0.04 2.09 2.50 1awwA22 GLU 38 HB3 0.06 0.02 0.03 -0.04 1.99 2.06 1awwA22 GLU 38 HG2 0.03 0.03 0.09 -0.04 2.34 2.44 1awwA22 GLU 38 HG3 0.08 0.03 0.10 -0.04 2.34 2.51 1awwA22 SER 39 H 0.05 0.19 -0.32 -0.55 8.46 7.83 1awwA22 SER 39 HA 0.06 0.05 0.30 -0.75 4.49 4.14 1awwA22 SER 39 HB2 0.10 -0.06 0.04 -0.04 3.95 4.00 1awwA22 SER 39 HB3 0.11 0.04 -0.02 -0.04 3.93 4.02 1awwA22 ASN 40 H 0.27 0.22 -0.14 -0.55 8.53 8.34 1awwA22 ASN 40 HA 0.16 0.22 0.87 -0.75 4.76 5.25 1awwA22 ASN 40 HB2 0.19 -0.03 -0.07 -0.04 2.88 2.92 1awwA22 ASN 40 HB3 0.31 -0.07 0.17 -0.04 2.79 3.16 1awwA22 ASN 40 HD21 0.10 -0.01 -0.04 -0.04 7.03 7.04 1awwA22 ASN 40 HD22 0.08 0.00 -0.00 -0.04 7.74 7.78 1awwA22 LEU 41 H 0.22 0.32 -0.35 -0.55 8.37 8.01 1awwA22 LEU 41 HA 0.27 -0.01 0.28 -0.75 4.35 4.13 1awwA22 LEU 41 HB2 0.09 -0.02 -0.05 -0.04 1.64 1.62 1awwA22 LEU 41 HB3 0.04 0.01 0.04 -0.04 1.64 1.68 1awwA22 LEU 41 HG 0.19 -0.03 0.06 -0.04 1.64 1.83 1awwA22 LEU 41 HD13 0.12 0.04 0.04 -0.04 0.93 1.10 1awwA22 LEU 41 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 1awwA22 PRO 42 HA -0.31 -0.05 0.44 -0.51 4.44 4.01 1awwA22 PRO 42 HB2 -0.07 0.01 0.04 -0.04 2.28 2.22 1awwA22 PRO 42 HB3 -0.13 -0.01 0.16 -0.04 2.02 2.00 1awwA22 PRO 42 HG2 0.23 0.05 0.08 -0.04 2.03 2.34 1awwA22 PRO 42 HG3 0.06 0.00 0.08 -0.04 2.03 2.13 1awwA22 PRO 42 HD2 0.11 0.08 -0.42 -0.04 3.68 3.41 1awwA22 PRO 42 HD3 0.02 0.05 0.09 -0.04 3.65 3.78 1awwA22 TRP 43 H 0.18 1.05 -0.26 -0.55 7.97 8.39 1awwA22 TRP 43 HA -0.08 0.04 0.76 -0.75 4.62 4.58 1awwA22 TRP 43 HB2 0.10 0.05 0.03 -0.04 3.23 3.37 1awwA22 TRP 43 HB3 0.21 -0.02 -0.01 -0.04 3.23 3.36 1awwA22 TRP 43 HD1 0.01 0.06 -0.07 -0.04 7.22 7.17 1awwA22 TRP 43 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.09 1awwA22 TRP 43 HE3 0.06 -0.08 -0.12 -0.04 7.59 7.41 1awwA22 TRP 43 HZ2 -0.12 0.01 -0.01 -0.04 7.44 7.28 1awwA22 TRP 43 HZ3 -0.73 0.05 -0.03 -0.04 7.13 6.38 1awwA22 TRP 43 HH2 -0.46 0.03 0.00 -0.04 7.19 6.72 1awwA22 TRP 44 H 0.37 0.03 0.08 -0.55 7.97 7.90 1awwA22 TRP 44 HA 0.02 0.07 0.84 -0.75 4.62 4.79 1awwA22 TRP 44 HB2 0.03 0.24 0.06 -0.04 3.23 3.52 1awwA22 TRP 44 HB3 0.00 -0.14 0.10 -0.04 3.23 3.15 1awwA22 TRP 44 HD1 0.04 0.01 0.06 -0.04 7.22 7.28 1awwA22 TRP 44 HE1 0.01 -0.08 0.00 -0.04 10.20 10.09 1awwA22 TRP 44 HE3 0.03 -0.03 -0.15 -0.04 7.59 7.40 1awwA22 TRP 44 HZ2 0.00 -0.02 -0.07 -0.04 7.44 7.30 1awwA22 TRP 44 HZ3 0.03 0.03 -0.18 -0.04 7.13 6.97 1awwA22 TRP 44 HH2 0.00 0.02 -0.09 -0.04 7.19 7.08 1awwA22 ARG 45 H 0.06 0.18 0.11 -0.55 8.46 8.26 1awwA22 ARG 45 HA -0.16 0.53 1.03 -0.75 4.34 4.98 1awwA22 ARG 45 HB2 -0.18 -0.03 -0.07 -0.04 1.90 1.58 1awwA22 ARG 45 HB3 -0.09 -0.09 0.21 -0.04 1.80 1.79 1awwA22 ARG 45 HG2 -0.06 0.03 0.05 -0.04 1.67 1.65 1awwA22 ARG 45 HG3 -0.14 0.05 0.03 -0.04 1.67 1.56 1awwA22 ARG 45 HD2 -0.06 -0.05 0.00 -0.04 3.22 3.07 1awwA22 ARG 45 HD3 -0.04 0.01 0.03 -0.04 3.22 3.17 1awwA22 ALA 46 H 0.10 0.15 -0.05 -0.55 8.40 8.04 1awwA22 ALA 46 HA 0.05 0.16 0.97 -0.75 4.34 4.77 1awwA22 ALA 46 HB3 0.17 -0.05 -0.06 -0.04 1.41 1.44 1awwA22 ARG 47 H 0.18 0.59 0.35 -0.55 8.46 9.03 1awwA22 ARG 47 HA 0.08 0.32 1.00 -0.75 4.34 4.99 1awwA22 ARG 47 HB2 0.08 0.01 0.03 -0.04 1.90 1.98 1awwA22 ARG 47 HB3 0.03 -0.04 -0.17 -0.04 1.80 1.58 1awwA22 ARG 47 HG2 0.02 -0.04 -0.61 -0.04 1.67 0.99 1awwA22 ARG 47 HG3 0.04 -0.08 -0.49 -0.04 1.67 1.10 1awwA22 ARG 47 HD2 0.01 0.00 -0.13 -0.04 3.22 3.06 1awwA22 ARG 47 HD3 0.04 0.03 -0.10 -0.04 3.22 3.14 1awwA22 ASP 48 H 0.11 0.35 0.19 -0.55 8.40 8.51 1awwA22 ASP 48 HA 0.45 0.23 0.79 -0.75 4.63 5.34 1awwA22 ASP 48 HB2 0.25 -0.03 0.21 -0.04 2.71 3.11 1awwA22 ASP 48 HB3 0.23 0.09 -0.03 -0.04 2.70 2.94 1awwA22 LYS 49 H 0.14 0.23 0.19 -0.55 8.42 8.42 1awwA22 LYS 49 HA 0.03 0.15 0.50 -0.75 4.32 4.24 1awwA22 LYS 49 HB2 0.03 0.03 0.12 -0.04 1.87 2.01 1awwA22 LYS 49 HB3 0.06 0.07 0.15 -0.04 1.79 2.02 1awwA22 LYS 49 HG2 0.07 0.04 0.10 -0.04 1.46 1.62 1awwA22 LYS 49 HG3 0.06 -0.06 -0.02 -0.04 1.46 1.39 1awwA22 LYS 49 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 1awwA22 LYS 49 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1awwA22 LYS 49 HE2 0.02 -0.00 -0.36 -0.04 2.99 2.61 1awwA22 LYS 49 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1awwA22 ASN 50 H 0.05 0.02 -0.28 -0.55 8.53 7.77 1awwA22 ASN 50 HA 0.01 0.18 0.54 -0.75 4.76 4.73 1awwA22 ASN 50 HB2 0.04 -0.06 0.07 -0.04 2.88 2.89 1awwA22 ASN 50 HB3 0.01 0.05 0.12 -0.04 2.79 2.94 1awwA22 ASN 50 HD21 0.04 0.01 0.03 -0.04 7.03 7.08 1awwA22 ASN 50 HD22 0.03 0.03 -0.00 -0.04 7.74 7.76 1awwA22 GLY 51 H -0.03 0.25 -0.66 -0.55 8.43 7.44 1awwA22 GLY 51 HA2 -0.07 0.05 0.21 -0.51 4.01 3.68 1awwA22 GLY 51 HA3 -0.04 0.07 0.34 -0.51 4.01 3.87 1awwA22 GLN 52 H 0.02 -0.08 -0.37 -0.55 8.47 7.49 1awwA22 GLN 52 HA 0.01 0.20 0.88 -0.75 4.36 4.69 1awwA22 GLN 52 HB2 0.02 -0.17 -0.02 -0.04 2.15 1.95 1awwA22 GLN 52 HB3 0.02 0.08 -0.05 -0.04 2.02 2.03 1awwA22 GLN 52 HG2 0.01 0.05 0.00 -0.04 2.40 2.41 1awwA22 GLN 52 HG3 0.01 0.17 -0.20 -0.04 2.39 2.32 1awwA22 GLN 52 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 1awwA22 GLN 52 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1awwA22 GLU 53 H 0.02 0.16 0.13 -0.55 8.60 8.36 1awwA22 GLU 53 HA 0.04 0.17 0.63 -0.75 4.29 4.37 1awwA22 GLU 53 HB2 0.01 -0.02 -0.05 -0.04 2.09 1.99 1awwA22 GLU 53 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1awwA22 GLU 53 HG2 0.02 0.06 -0.33 -0.04 2.34 2.05 1awwA22 GLU 53 HG3 0.00 -0.01 -0.13 -0.04 2.34 2.16 1awwA22 GLY 54 H 0.05 0.55 0.18 -0.55 8.43 8.66 1awwA22 GLY 54 HA2 0.16 0.10 0.47 -0.51 4.01 4.23 1awwA22 GLY 54 HA3 0.12 0.02 0.29 -0.51 4.01 3.93 1awwA22 TYR 55 H 0.37 0.06 0.26 -0.55 8.29 8.43 1awwA22 TYR 55 HA 0.22 0.49 1.01 -0.75 4.56 5.52 1awwA22 TYR 55 HB2 0.20 -0.14 0.12 -0.04 3.06 3.20 1awwA22 TYR 55 HB3 0.38 -0.02 0.02 -0.04 2.98 3.32 1awwA22 TYR 55 HD2 0.07 0.05 -0.21 -0.04 7.15 7.02 1awwA22 TYR 55 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1awwA22 ILE 56 H 0.34 0.15 0.11 -0.55 8.25 8.30 1awwA22 ILE 56 HA 0.20 0.25 0.74 -0.75 4.18 4.61 1awwA22 ILE 56 HB 0.26 -0.16 -0.05 -0.04 1.89 1.90 1awwA22 ILE 56 HG12 -0.21 0.01 -0.31 -0.04 1.49 0.93 1awwA22 ILE 56 HG13 -0.09 0.18 -0.25 -0.04 1.21 1.00 1awwA22 ILE 56 HG23 0.04 0.02 -0.30 -0.04 0.93 0.65 1awwA22 ILE 56 HD13 0.09 -0.03 -0.53 -0.04 0.88 0.37 1awwA22 PRO 57 HA -1.00 0.23 0.69 -0.51 4.44 3.85 1awwA22 PRO 57 HB2 -0.49 -0.19 0.13 -0.04 2.28 1.69 1awwA22 PRO 57 HB3 -2.02 0.08 0.16 -0.04 2.02 0.19 1awwA22 PRO 57 HG2 -1.26 0.03 0.08 -0.04 2.03 0.85 1awwA22 PRO 57 HG3 -1.44 0.07 0.07 -0.04 2.03 0.68 1awwA22 PRO 57 HD2 -0.14 0.15 0.14 -0.04 3.68 3.79 1awwA22 PRO 57 HD3 0.02 0.13 -0.00 -0.04 3.65 3.76 1awwA22 SER 58 H -0.71 0.58 0.16 -0.55 8.46 7.94 1awwA22 SER 58 HA -0.97 0.02 0.27 -0.75 4.49 3.05 1awwA22 SER 58 HB2 -1.23 0.26 0.06 -0.04 3.95 3.00 1awwA22 SER 58 HB3 -0.56 -0.14 0.11 -0.04 3.93 3.31 1awwA22 ASN 59 H -0.40 0.09 -0.14 -0.55 8.53 7.54 1awwA22 ASN 59 HA -0.17 0.08 0.38 -0.75 4.76 4.29 1awwA22 ASN 59 HB2 -0.16 0.01 0.03 -0.04 2.88 2.73 1awwA22 ASN 59 HB3 -0.22 -0.03 0.11 -0.04 2.79 2.61 1awwA22 ASN 59 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 1awwA22 ASN 59 HD22 -0.25 0.03 -0.25 -0.04 7.74 7.23 1awwA22 TYR 60 H -0.05 0.03 -0.33 -0.55 8.29 7.40 1awwA22 TYR 60 HA 0.05 -0.04 0.35 -0.75 4.56 4.16 1awwA22 TYR 60 HB2 -0.28 0.14 0.15 -0.04 3.06 3.03 1awwA22 TYR 60 HB3 -0.03 -0.05 -0.06 -0.04 2.98 2.79 1awwA22 TYR 60 HD2 -0.13 -0.05 -0.07 -0.04 7.15 6.86 1awwA22 TYR 60 HE2 -0.06 0.07 -0.04 -0.04 6.85 6.79 1awwA22 VAL 61 H -0.05 0.35 -0.37 -0.55 8.24 7.62 1awwA22 VAL 61 HA 0.12 0.06 0.83 -0.75 4.13 4.39 1awwA22 VAL 61 HB 0.24 0.00 0.00 -0.04 2.12 2.32 1awwA22 VAL 61 HG13 0.28 -0.06 -0.23 -0.04 0.97 0.92 1awwA22 VAL 61 HG23 -0.07 0.05 -0.18 -0.04 0.95 0.71 1awwA22 THR 62 H 0.07 0.21 -0.04 -0.55 8.28 7.96 1awwA22 THR 62 HA -0.00 0.23 0.69 -0.75 4.39 4.56 1awwA22 THR 62 HB -0.03 0.15 -0.28 -0.04 4.32 4.12 1awwA22 THR 62 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.05 1awwA22 GLU 63 H 0.01 0.18 0.15 -0.55 8.60 8.39 1awwA22 GLU 63 HA 0.04 0.16 0.78 -0.75 4.29 4.52 1awwA22 GLU 63 HB2 0.00 0.00 0.25 -0.04 2.09 2.30 1awwA22 GLU 63 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 1awwA22 GLU 63 HG2 0.02 0.02 0.08 -0.04 2.34 2.42 1awwA22 GLU 63 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.32 1awwA22 ALA 64 H 0.00 0.32 0.08 -0.55 8.40 8.26 1awwA22 ALA 64 HA -0.04 0.03 -0.19 -0.75 4.34 3.38 1awwA22 ALA 64 HB3 -0.08 0.02 -0.14 -0.04 1.41 1.17 1awwA22 GLU 65 H -0.02 -0.05 -0.60 -0.55 8.60 7.38 1awwA22 GLU 65 HA -0.03 0.21 0.82 -0.75 4.29 4.54 1awwA22 GLU 65 HB2 -0.02 -0.06 -0.06 -0.04 2.09 1.91 1awwA22 GLU 65 HB3 -0.02 0.01 -0.07 -0.04 1.99 1.87 1awwA22 GLU 65 HG2 -0.02 0.04 -0.06 -0.04 2.34 2.26 1awwA22 GLU 65 HG3 -0.04 -0.02 -0.45 -0.04 2.34 1.79 1awwA22 ASP 66 H -0.02 0.20 0.08 -0.55 8.40 8.11 1awwA22 ASP 66 HA -0.02 0.13 0.90 -0.75 4.63 4.89 1awwA22 ASP 66 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 1awwA22 ASP 66 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1awwA22 SER 67 H -0.01 0.17 -0.00 -0.55 8.46 8.07 1awwA22 SER 67 HA -0.01 0.25 0.69 -0.75 4.49 4.67 1awwA22 SER 67 HB2 -0.01 0.03 0.03 -0.04 3.95 3.97 1awwA22 SER 67 HB3 -0.01 -0.00 -0.14 -0.04 3.93 3.73