============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 9 0.840 12.504 4.581 -4.955 -99.200 -91.000 TYR 11 0.840 6.207 -5.362 -6.426 -99.200 -91.000 TRP 37 1.040 2.407 -7.322 0.156 -99.200 -91.000 TRP6 37 1.020 3.700 -6.889 -1.811 -99.200 -91.000 TRP 38 1.040 -1.120 0.765 1.545 -99.200 -91.000 TRP6 38 1.020 -0.500 3.069 1.324 -99.200 -91.000 PHE 48 1.000 -3.765 -7.181 -2.418 -99.200 -91.000 TYR 53 0.840 9.420 -0.578 -3.222 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aeyA1 GLY 5 H -0.02 0.25 0.02 -0.55 8.43 8.13 1aeyA1 GLY 5 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.62 1aeyA1 GLY 5 HA3 -0.01 -0.12 0.19 -0.51 4.01 3.55 1aeyA1 LYS 6 H -0.02 0.06 0.01 -0.55 8.42 7.92 1aeyA1 LYS 6 HA -0.04 0.11 0.65 -0.75 4.32 4.29 1aeyA1 LYS 6 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 1aeyA1 LYS 6 HB3 -0.04 0.13 0.26 -0.04 1.79 2.10 1aeyA1 LYS 6 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 1aeyA1 LYS 6 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.33 1aeyA1 LYS 6 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1aeyA1 LYS 6 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1aeyA1 LYS 6 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1aeyA1 LYS 6 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1aeyA1 GLU 7 H -0.06 0.52 0.27 -0.55 8.60 8.79 1aeyA1 GLU 7 HA -0.05 0.12 0.74 -0.75 4.29 4.35 1aeyA1 GLU 7 HB2 -0.12 0.01 -0.02 -0.04 2.09 1.92 1aeyA1 GLU 7 HB3 -0.12 0.10 0.06 -0.04 1.99 1.99 1aeyA1 GLU 7 HG2 -0.11 0.01 -0.02 -0.04 2.34 2.18 1aeyA1 GLU 7 HG3 -0.10 -0.01 -0.19 -0.04 2.34 1.99 1aeyA1 LEU 8 H -0.02 0.60 0.23 -0.55 8.37 8.63 1aeyA1 LEU 8 HA 0.01 0.11 0.92 -0.75 4.35 4.64 1aeyA1 LEU 8 HB2 0.00 -0.08 0.02 -0.04 1.64 1.54 1aeyA1 LEU 8 HB3 0.02 0.09 0.08 -0.04 1.64 1.78 1aeyA1 LEU 8 HG 0.00 0.09 0.05 -0.04 1.64 1.74 1aeyA1 LEU 8 HD13 -0.01 -0.05 -0.35 -0.04 0.93 0.49 1aeyA1 LEU 8 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1aeyA1 VAL 9 H 0.05 0.64 0.26 -0.55 8.24 8.64 1aeyA1 VAL 9 HA 0.08 0.14 0.85 -0.75 4.13 4.44 1aeyA1 VAL 9 HB 0.15 -0.00 -0.15 -0.04 2.12 2.08 1aeyA1 VAL 9 HG13 0.27 -0.02 -0.38 -0.04 0.97 0.79 1aeyA1 VAL 9 HG23 0.15 -0.01 -0.24 -0.04 0.95 0.81 1aeyA1 LEU 10 H 0.06 0.71 0.31 -0.55 8.37 8.90 1aeyA1 LEU 10 HA 0.03 0.23 0.81 -0.75 4.35 4.66 1aeyA1 LEU 10 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 1aeyA1 LEU 10 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1aeyA1 LEU 10 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 1aeyA1 LEU 10 HD13 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1aeyA1 LEU 10 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1aeyA1 ALA 11 H 0.02 0.62 0.05 -0.55 8.40 8.54 1aeyA1 ALA 11 HA 0.05 0.14 0.68 -0.75 4.34 4.45 1aeyA1 ALA 11 HB3 0.05 -0.02 0.07 -0.04 1.41 1.47 1aeyA1 LEU 12 H 0.00 0.61 0.19 -0.55 8.37 8.62 1aeyA1 LEU 12 HA -0.24 0.05 0.36 -0.75 4.35 3.76 1aeyA1 LEU 12 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.51 1aeyA1 LEU 12 HB3 -0.37 -0.03 -0.04 -0.04 1.64 1.16 1aeyA1 LEU 12 HG -0.01 -0.01 -0.32 -0.04 1.64 1.26 1aeyA1 LEU 12 HD13 0.04 0.03 -0.09 -0.04 0.93 0.86 1aeyA1 LEU 12 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 1aeyA1 TYR 13 H 0.01 0.37 0.13 -0.55 8.29 8.24 1aeyA1 TYR 13 HA -0.06 0.10 0.67 -0.75 4.56 4.51 1aeyA1 TYR 13 HB2 -0.51 0.01 0.04 -0.04 3.06 2.56 1aeyA1 TYR 13 HB3 -0.30 -0.03 0.14 -0.04 2.98 2.75 1aeyA1 TYR 13 HD2 -0.05 -0.04 -0.02 -0.04 7.15 7.00 1aeyA1 TYR 13 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.75 1aeyA1 ASP 14 H 0.07 0.10 0.14 -0.55 8.40 8.16 1aeyA1 ASP 14 HA 0.09 0.05 0.42 -0.75 4.63 4.44 1aeyA1 ASP 14 HB2 0.03 0.01 0.03 -0.04 2.71 2.74 1aeyA1 ASP 14 HB3 0.05 0.15 0.24 -0.04 2.70 3.09 1aeyA1 TYR 15 H 0.16 0.68 0.33 -0.55 8.29 8.91 1aeyA1 TYR 15 HA 0.13 0.08 0.40 -0.75 4.56 4.41 1aeyA1 TYR 15 HB2 0.34 0.11 -0.03 -0.04 3.06 3.44 1aeyA1 TYR 15 HB3 0.20 -0.02 0.02 -0.04 2.98 3.14 1aeyA1 TYR 15 HD2 0.29 0.10 -0.00 -0.04 7.15 7.50 1aeyA1 TYR 15 HE2 0.30 -0.05 -0.08 -0.04 6.85 6.98 1aeyA1 GLN 16 H -0.94 0.27 0.13 -0.55 8.47 7.39 1aeyA1 GLN 16 HA -0.21 0.02 0.84 -0.75 4.36 4.25 1aeyA1 GLN 16 HB2 -0.13 -0.01 -0.03 -0.04 2.15 1.95 1aeyA1 GLN 16 HB3 -0.21 0.01 0.11 -0.04 2.02 1.88 1aeyA1 GLN 16 HG2 -0.12 0.23 -0.13 -0.04 2.40 2.34 1aeyA1 GLN 16 HG3 -0.08 -0.07 0.06 -0.04 2.39 2.27 1aeyA1 GLN 16 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.89 1aeyA1 GLN 16 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.59 1aeyA1 GLU 17 H -0.11 0.06 -0.12 -0.55 8.60 7.88 1aeyA1 GLU 17 HA 0.15 0.02 0.25 -0.75 4.29 3.95 1aeyA1 GLU 17 HB2 0.04 0.09 -0.11 -0.04 2.09 2.06 1aeyA1 GLU 17 HB3 0.09 -0.05 -0.52 -0.04 1.99 1.47 1aeyA1 GLU 17 HG2 0.02 0.08 -0.08 -0.04 2.34 2.31 1aeyA1 GLU 17 HG3 -0.03 -0.10 -0.02 -0.04 2.34 2.16 1aeyA1 LYS 18 H 0.04 0.08 0.13 -0.55 8.42 8.11 1aeyA1 LYS 18 HA -0.01 0.19 0.67 -0.75 4.32 4.42 1aeyA1 LYS 18 HB2 -0.01 -0.04 0.03 -0.04 1.87 1.81 1aeyA1 LYS 18 HB3 0.01 0.01 0.18 -0.04 1.79 1.95 1aeyA1 LYS 18 HG2 0.05 0.09 -0.08 -0.04 1.46 1.48 1aeyA1 LYS 18 HG3 0.17 -0.01 -0.18 -0.04 1.46 1.40 1aeyA1 LYS 18 HD2 0.10 0.00 0.01 -0.04 1.69 1.75 1aeyA1 LYS 18 HD3 0.24 0.01 -0.02 -0.04 1.68 1.87 1aeyA1 LYS 18 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 1aeyA1 LYS 18 HE3 0.18 -0.00 -0.01 -0.04 2.99 3.11 1aeyA1 SER 19 H -0.01 0.21 0.05 -0.55 8.46 8.16 1aeyA1 SER 19 HA -0.03 0.20 0.59 -0.75 4.49 4.49 1aeyA1 SER 19 HB2 -0.08 0.00 0.10 -0.04 3.95 3.93 1aeyA1 SER 19 HB3 -0.10 0.22 -0.15 -0.04 3.93 3.86 1aeyA1 PRO 20 HA 0.01 0.12 0.41 -0.51 4.44 4.48 1aeyA1 PRO 20 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 1aeyA1 PRO 20 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1aeyA1 PRO 20 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 1aeyA1 PRO 20 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 1aeyA1 PRO 20 HD2 -0.03 0.10 0.26 -0.04 3.68 3.97 1aeyA1 PRO 20 HD3 -0.01 0.17 0.17 -0.04 3.65 3.94 1aeyA1 ARG 21 H 0.00 -0.02 -0.32 -0.55 8.46 7.58 1aeyA1 ARG 21 HA 0.12 0.16 0.62 -0.75 4.34 4.48 1aeyA1 ARG 21 HB2 0.30 0.02 0.06 -0.04 1.90 2.24 1aeyA1 ARG 21 HB3 0.05 -0.00 0.06 -0.04 1.80 1.86 1aeyA1 ARG 21 HG2 -0.10 -0.11 -0.01 -0.04 1.67 1.41 1aeyA1 ARG 21 HG3 -0.04 0.02 -0.26 -0.04 1.67 1.34 1aeyA1 ARG 21 HD2 -0.28 0.02 -0.04 -0.04 3.22 2.88 1aeyA1 ARG 21 HD3 -0.16 0.01 -0.01 -0.04 3.22 3.02 1aeyA1 GLU 22 H 0.02 0.01 -0.17 -0.55 8.60 7.91 1aeyA1 GLU 22 HA 0.22 0.14 0.74 -0.75 4.29 4.63 1aeyA1 GLU 22 HB2 0.03 -0.17 0.17 -0.04 2.09 2.09 1aeyA1 GLU 22 HB3 0.29 0.09 0.08 -0.04 1.99 2.41 1aeyA1 GLU 22 HG2 -0.35 0.10 -0.10 -0.04 2.34 1.96 1aeyA1 GLU 22 HG3 -0.37 -0.06 -0.07 -0.04 2.34 1.79 1aeyA1 VAL 23 H 0.26 0.64 0.26 -0.55 8.24 8.86 1aeyA1 VAL 23 HA 0.09 0.10 0.65 -0.75 4.13 4.21 1aeyA1 VAL 23 HB 0.08 0.04 0.06 -0.04 2.12 2.25 1aeyA1 VAL 23 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 1aeyA1 VAL 23 HG23 0.12 0.00 -0.22 -0.04 0.95 0.80 1aeyA1 THR 24 H 0.07 0.14 0.15 -0.55 8.28 8.09 1aeyA1 THR 24 HA 0.08 0.15 0.66 -0.75 4.39 4.52 1aeyA1 THR 24 HB 0.03 -0.00 0.15 -0.04 4.32 4.46 1aeyA1 THR 24 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 1aeyA1 MET 25 H 0.13 0.74 0.42 -0.55 8.47 9.22 1aeyA1 MET 25 HA 0.08 0.07 0.43 -0.75 4.52 4.34 1aeyA1 MET 25 HB2 0.10 -0.04 0.09 -0.04 2.15 2.27 1aeyA1 MET 25 HB3 0.13 0.10 -0.16 -0.04 2.03 2.06 1aeyA1 MET 25 HG2 0.18 0.01 -0.16 -0.04 2.63 2.62 1aeyA1 MET 25 HG3 0.28 -0.02 -0.08 -0.04 2.56 2.70 1aeyA1 MET 25 HE3 0.23 0.04 -0.14 -0.04 2.10 2.18 1aeyA1 LYS 26 H 0.06 0.17 0.15 -0.55 8.42 8.25 1aeyA1 LYS 26 HA 0.05 0.09 0.96 -0.75 4.32 4.66 1aeyA1 LYS 26 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 1aeyA1 LYS 26 HB3 0.02 0.07 0.06 -0.04 1.79 1.91 1aeyA1 LYS 26 HG2 0.04 -0.09 -0.24 -0.04 1.46 1.13 1aeyA1 LYS 26 HG3 0.02 0.04 -0.06 -0.04 1.46 1.43 1aeyA1 LYS 26 HD2 0.03 0.10 -0.06 -0.04 1.69 1.71 1aeyA1 LYS 26 HD3 0.02 0.00 -0.14 -0.04 1.68 1.53 1aeyA1 LYS 26 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1aeyA1 LYS 26 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1aeyA1 LYS 27 H 0.03 0.08 0.10 -0.55 8.42 8.06 1aeyA1 LYS 27 HA -0.01 0.14 -0.04 -0.75 4.32 3.66 1aeyA1 LYS 27 HB2 0.01 -0.17 -0.00 -0.04 1.87 1.66 1aeyA1 LYS 27 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1aeyA1 LYS 27 HG2 -0.15 0.16 -0.41 -0.04 1.46 1.02 1aeyA1 LYS 27 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.32 1aeyA1 LYS 27 HD2 -0.04 -0.09 -0.09 -0.04 1.69 1.43 1aeyA1 LYS 27 HD3 -0.06 0.02 -0.36 -0.04 1.68 1.24 1aeyA1 LYS 27 HE2 -0.15 -0.03 0.05 -0.04 2.99 2.83 1aeyA1 LYS 27 HE3 -0.08 -0.08 -0.01 -0.04 2.99 2.78 1aeyA1 GLY 28 H -0.03 0.70 0.21 -0.55 8.43 8.75 1aeyA1 GLY 28 HA2 -0.03 0.04 0.37 -0.51 4.01 3.88 1aeyA1 GLY 28 HA3 -0.01 0.10 0.68 -0.51 4.01 4.26 1aeyA1 ASP 29 H 0.02 0.44 -0.26 -0.55 8.40 8.04 1aeyA1 ASP 29 HA 0.02 0.01 0.29 -0.75 4.63 4.19 1aeyA1 ASP 29 HB2 0.05 0.04 0.14 -0.04 2.71 2.89 1aeyA1 ASP 29 HB3 0.04 0.00 -0.11 -0.04 2.70 2.60 1aeyA1 ILE 30 H 0.02 0.13 0.19 -0.55 8.25 8.04 1aeyA1 ILE 30 HA 0.03 0.25 0.96 -0.75 4.18 4.66 1aeyA1 ILE 30 HB 0.01 -0.05 0.25 -0.04 1.89 2.07 1aeyA1 ILE 30 HG12 0.01 0.01 0.04 -0.04 1.49 1.52 1aeyA1 ILE 30 HG13 0.01 0.08 0.09 -0.04 1.21 1.34 1aeyA1 ILE 30 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.86 1aeyA1 ILE 30 HD13 0.01 -0.01 0.04 -0.04 0.88 0.87 1aeyA1 LEU 31 H 0.05 0.66 0.24 -0.55 8.37 8.77 1aeyA1 LEU 31 HA 0.04 0.12 0.71 -0.75 4.35 4.47 1aeyA1 LEU 31 HB2 0.08 -0.06 -0.11 -0.04 1.64 1.52 1aeyA1 LEU 31 HB3 0.07 0.00 -0.08 -0.04 1.64 1.59 1aeyA1 LEU 31 HG 0.07 0.14 -0.17 -0.04 1.64 1.63 1aeyA1 LEU 31 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.83 1aeyA1 LEU 31 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1aeyA1 THR 32 H 0.03 0.44 0.17 -0.55 8.28 8.36 1aeyA1 THR 32 HA 0.01 0.20 0.97 -0.75 4.39 4.81 1aeyA1 THR 32 HB 0.00 -0.00 0.29 -0.04 4.32 4.57 1aeyA1 THR 32 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1aeyA1 LEU 33 H -0.00 0.34 -0.05 -0.55 8.37 8.11 1aeyA1 LEU 33 HA 0.02 0.03 0.37 -0.75 4.35 4.01 1aeyA1 LEU 33 HB2 0.05 0.01 -0.25 -0.04 1.64 1.41 1aeyA1 LEU 33 HB3 -0.05 -0.04 -0.35 -0.04 1.64 1.17 1aeyA1 LEU 33 HG -0.25 -0.04 -0.38 -0.04 1.64 0.92 1aeyA1 LEU 33 HD13 -0.17 0.02 -0.28 -0.04 0.93 0.46 1aeyA1 LEU 33 HD23 -0.43 0.01 -0.18 -0.04 0.89 0.25 1aeyA1 LEU 34 H -0.04 0.57 0.45 -0.55 8.37 8.80 1aeyA1 LEU 34 HA -0.06 0.12 0.74 -0.75 4.35 4.39 1aeyA1 LEU 34 HB2 -0.04 -0.01 -0.09 -0.04 1.64 1.45 1aeyA1 LEU 34 HB3 -0.07 0.03 -0.21 -0.04 1.64 1.36 1aeyA1 LEU 34 HG -0.05 -0.01 -0.25 -0.04 1.64 1.28 1aeyA1 LEU 34 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 1aeyA1 LEU 34 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.66 1aeyA1 ASN 35 H -0.07 0.63 0.20 -0.55 8.53 8.74 1aeyA1 ASN 35 HA -0.10 0.12 0.79 -0.75 4.76 4.81 1aeyA1 ASN 35 HB2 -0.01 0.02 0.11 -0.04 2.88 2.96 1aeyA1 ASN 35 HB3 0.04 -0.09 0.08 -0.04 2.79 2.78 1aeyA1 ASN 35 HD21 -0.05 0.39 -0.30 -0.04 7.03 7.03 1aeyA1 ASN 35 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 1aeyA1 SER 36 H -0.30 0.26 0.01 -0.55 8.46 7.88 1aeyA1 SER 36 HA -1.46 0.13 0.64 -0.75 4.49 3.04 1aeyA1 SER 36 HB2 -0.90 0.07 0.00 -0.04 3.95 3.08 1aeyA1 SER 36 HB3 -1.28 0.03 -0.01 -0.04 3.93 2.64 1aeyA1 THR 37 H -0.13 0.03 -0.13 -0.55 8.28 7.51 1aeyA1 THR 37 HA -0.02 0.10 0.28 -0.75 4.39 4.00 1aeyA1 THR 37 HB 0.03 0.08 -0.01 -0.04 4.32 4.37 1aeyA1 THR 37 HG23 -0.03 0.01 0.06 -0.04 1.22 1.22 1aeyA1 ASN 38 H 0.13 0.09 -0.61 -0.55 8.53 7.60 1aeyA1 ASN 38 HA 0.13 0.09 0.18 -0.75 4.76 4.40 1aeyA1 ASN 38 HB2 0.36 0.06 -0.26 -0.04 2.88 2.99 1aeyA1 ASN 38 HB3 0.19 -0.07 0.10 -0.04 2.79 2.97 1aeyA1 ASN 38 HD21 0.37 0.07 0.07 -0.04 7.03 7.49 1aeyA1 ASN 38 HD22 0.35 -0.09 0.05 -0.04 7.74 8.00 1aeyA1 LYS 39 H 0.31 0.57 -0.45 -0.55 8.42 8.30 1aeyA1 LYS 39 HA 0.45 0.08 0.32 -0.75 4.32 4.41 1aeyA1 LYS 39 HB2 0.11 0.04 -0.21 -0.04 1.87 1.78 1aeyA1 LYS 39 HB3 0.07 0.06 0.18 -0.04 1.79 2.06 1aeyA1 LYS 39 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.34 1aeyA1 LYS 39 HG3 0.14 -0.00 0.03 -0.04 1.46 1.58 1aeyA1 LYS 39 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1aeyA1 LYS 39 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1aeyA1 LYS 39 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1aeyA1 LYS 39 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1aeyA1 ASP 40 H 0.10 0.54 -0.42 -0.55 8.40 8.07 1aeyA1 ASP 40 HA -0.39 0.14 0.68 -0.75 4.63 4.31 1aeyA1 ASP 40 HB2 -0.11 0.01 0.10 -0.04 2.71 2.67 1aeyA1 ASP 40 HB3 -0.37 -0.04 0.01 -0.04 2.70 2.26 1aeyA1 TRP 41 H 0.11 0.17 -0.01 -0.55 7.97 7.70 1aeyA1 TRP 41 HA -0.02 0.23 0.87 -0.75 4.62 4.95 1aeyA1 TRP 41 HB2 -0.19 -0.02 0.14 -0.04 3.23 3.12 1aeyA1 TRP 41 HB3 -0.07 0.02 -0.04 -0.04 3.23 3.10 1aeyA1 TRP 41 HD1 -0.13 0.01 -0.02 -0.04 7.22 7.04 1aeyA1 TRP 41 HE1 -0.09 0.02 -0.05 -0.04 10.20 10.03 1aeyA1 TRP 41 HE3 -0.01 0.06 -0.47 -0.04 7.59 7.12 1aeyA1 TRP 41 HZ2 -0.07 0.02 -0.05 -0.04 7.44 7.31 1aeyA1 TRP 41 HZ3 -0.51 0.04 -0.19 -0.04 7.13 6.42 1aeyA1 TRP 41 HH2 -0.22 0.03 -0.05 -0.04 7.19 6.90 1aeyA1 TRP 42 H 0.20 0.38 -0.01 -0.55 7.97 7.99 1aeyA1 TRP 42 HA 0.17 0.12 0.61 -0.75 4.62 4.76 1aeyA1 TRP 42 HB2 0.03 0.03 -0.10 -0.04 3.23 3.14 1aeyA1 TRP 42 HB3 0.05 -0.02 -0.16 -0.04 3.23 3.06 1aeyA1 TRP 42 HD1 0.03 -0.15 -0.59 -0.04 7.22 6.47 1aeyA1 TRP 42 HE1 -0.02 0.04 0.01 -0.04 10.20 10.19 1aeyA1 TRP 42 HE3 -0.01 -0.04 -0.18 -0.04 7.59 7.33 1aeyA1 TRP 42 HZ2 -0.02 0.02 0.01 -0.04 7.44 7.40 1aeyA1 TRP 42 HZ3 -0.01 -0.07 -0.16 -0.04 7.13 6.85 1aeyA1 TRP 42 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 1aeyA1 LYS 43 H 0.20 0.51 0.28 -0.55 8.42 8.86 1aeyA1 LYS 43 HA -0.18 0.28 0.75 -0.75 4.32 4.41 1aeyA1 LYS 43 HB2 -0.21 0.02 0.05 -0.04 1.87 1.70 1aeyA1 LYS 43 HB3 -0.14 -0.17 0.04 -0.04 1.79 1.49 1aeyA1 LYS 43 HG2 -0.36 0.05 -0.29 -0.04 1.46 0.82 1aeyA1 LYS 43 HG3 -1.36 0.01 -0.31 -0.04 1.46 -0.24 1aeyA1 LYS 43 HD2 -0.38 -0.03 -0.08 -0.04 1.69 1.16 1aeyA1 LYS 43 HD3 -0.19 -0.07 -0.12 -0.04 1.68 1.26 1aeyA1 LYS 43 HE2 -0.21 0.03 -0.17 -0.04 2.99 2.60 1aeyA1 LYS 43 HE3 -0.43 0.05 -0.09 -0.04 2.99 2.48 1aeyA1 VAL 44 H -0.03 0.91 0.31 -0.55 8.24 8.88 1aeyA1 VAL 44 HA -0.00 -0.05 0.87 -0.75 4.13 4.19 1aeyA1 VAL 44 HB 0.06 0.07 -0.32 -0.04 2.12 1.88 1aeyA1 VAL 44 HG13 0.16 0.02 -0.46 -0.04 0.97 0.65 1aeyA1 VAL 44 HG23 0.08 0.02 -0.36 -0.04 0.95 0.66 1aeyA1 GLU 45 H -0.00 0.79 0.30 -0.55 8.60 9.14 1aeyA1 GLU 45 HA -0.01 0.20 0.88 -0.75 4.29 4.60 1aeyA1 GLU 45 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 1aeyA1 GLU 45 HB3 -0.01 0.02 0.20 -0.04 1.99 2.16 1aeyA1 GLU 45 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.09 1aeyA1 GLU 45 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.14 1aeyA1 VAL 46 H 0.01 0.83 0.30 -0.55 8.24 8.83 1aeyA1 VAL 46 HA 0.03 0.06 0.78 -0.75 4.13 4.25 1aeyA1 VAL 46 HB 0.06 -0.01 -0.19 -0.04 2.12 1.93 1aeyA1 VAL 46 HG13 0.06 0.04 -0.09 -0.04 0.97 0.94 1aeyA1 VAL 46 HG23 0.06 -0.00 -0.07 -0.04 0.95 0.90 1aeyA1 ASN 47 H 0.02 0.19 0.10 -0.55 8.53 8.30 1aeyA1 ASN 47 HA 0.02 0.05 0.42 -0.75 4.76 4.50 1aeyA1 ASN 47 HB2 0.03 0.00 0.00 -0.04 2.88 2.87 1aeyA1 ASN 47 HB3 0.02 0.05 0.09 -0.04 2.79 2.92 1aeyA1 ASN 47 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.91 1aeyA1 ASN 47 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1aeyA1 ASP 48 H 0.02 0.42 0.54 -0.55 8.40 8.82 1aeyA1 ASP 48 HA 0.01 0.11 0.61 -0.75 4.63 4.61 1aeyA1 ASP 48 HB2 0.01 0.00 0.16 -0.04 2.71 2.83 1aeyA1 ASP 48 HB3 0.01 0.01 -0.20 -0.04 2.70 2.48 1aeyA1 ARG 49 H 0.01 0.52 0.25 -0.55 8.46 8.69 1aeyA1 ARG 49 HA -0.00 0.15 0.88 -0.75 4.34 4.62 1aeyA1 ARG 49 HB2 0.01 -0.07 -0.15 -0.04 1.90 1.65 1aeyA1 ARG 49 HB3 0.02 0.01 0.02 -0.04 1.80 1.80 1aeyA1 ARG 49 HG2 0.02 0.02 -0.04 -0.04 1.67 1.62 1aeyA1 ARG 49 HG3 0.00 0.03 -0.06 -0.04 1.67 1.60 1aeyA1 ARG 49 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1aeyA1 ARG 49 HD3 0.00 0.06 0.10 -0.04 3.22 3.34 1aeyA1 GLN 50 H -0.02 0.22 0.10 -0.55 8.47 8.22 1aeyA1 GLN 50 HA -0.05 0.23 0.93 -0.75 4.36 4.72 1aeyA1 GLN 50 HB2 -0.05 0.00 0.21 -0.04 2.15 2.27 1aeyA1 GLN 50 HB3 -0.08 -0.00 0.02 -0.04 2.02 1.91 1aeyA1 GLN 50 HG2 -0.03 0.01 -0.02 -0.04 2.40 2.31 1aeyA1 GLN 50 HG3 -0.03 -0.01 -0.05 -0.04 2.39 2.25 1aeyA1 GLN 50 HE21 -0.01 -0.00 -0.13 -0.04 6.97 6.78 1aeyA1 GLN 50 HE22 -0.01 0.06 -0.17 -0.04 7.69 7.52 1aeyA1 GLY 51 H -0.05 0.55 0.22 -0.55 8.43 8.61 1aeyA1 GLY 51 HA2 -0.13 0.24 0.82 -0.51 4.01 4.44 1aeyA1 GLY 51 HA3 0.01 0.01 0.15 -0.51 4.01 3.67 1aeyA1 PHE 52 H 0.16 0.65 0.36 -0.55 8.34 8.96 1aeyA1 PHE 52 HA 0.21 0.22 0.72 -0.75 4.62 5.01 1aeyA1 PHE 52 HB2 0.02 -0.08 -0.10 -0.04 3.15 2.95 1aeyA1 PHE 52 HB3 0.34 -0.01 -0.14 -0.04 3.06 3.21 1aeyA1 PHE 52 HD2 0.13 0.10 -0.39 -0.04 7.28 7.08 1aeyA1 PHE 52 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.36 1aeyA1 PHE 52 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.26 1aeyA1 VAL 53 H 0.44 0.78 0.27 -0.55 8.24 9.18 1aeyA1 VAL 53 HA 0.30 0.15 0.67 -0.75 4.13 4.49 1aeyA1 VAL 53 HB 0.16 0.03 -0.04 -0.04 2.12 2.23 1aeyA1 VAL 53 HG13 0.21 0.04 -0.34 -0.04 0.97 0.83 1aeyA1 VAL 53 HG23 0.16 0.04 -0.32 -0.04 0.95 0.79 1aeyA1 PRO 54 HA -1.27 0.13 0.62 -0.51 4.44 3.41 1aeyA1 PRO 54 HB2 -0.98 -0.12 0.08 -0.04 2.28 1.22 1aeyA1 PRO 54 HB3 -1.13 0.05 0.11 -0.04 2.02 1.01 1aeyA1 PRO 54 HG2 -0.61 0.08 0.07 -0.04 2.03 1.53 1aeyA1 PRO 54 HG3 -1.16 0.05 0.05 -0.04 2.03 0.93 1aeyA1 PRO 54 HD2 -0.23 0.13 0.13 -0.04 3.68 3.68 1aeyA1 PRO 54 HD3 -0.81 0.15 0.13 -0.04 3.65 3.08 1aeyA1 ALA 55 H -0.80 0.72 0.43 -0.55 8.40 8.20 1aeyA1 ALA 55 HA -1.05 0.02 0.39 -0.75 4.34 2.94 1aeyA1 ALA 55 HB3 -1.50 -0.03 0.12 -0.04 1.41 -0.04 1aeyA1 ALA 56 H -0.74 -0.00 -0.27 -0.55 8.40 6.85 1aeyA1 ALA 56 HA -0.35 0.09 0.41 -0.75 4.34 3.74 1aeyA1 ALA 56 HB3 -0.67 -0.01 0.04 -0.04 1.41 0.74 1aeyA1 TYR 57 H -0.48 0.14 -0.28 -0.55 8.29 7.11 1aeyA1 TYR 57 HA 0.08 0.11 0.33 -0.75 4.56 4.32 1aeyA1 TYR 57 HB2 -0.00 0.09 0.04 -0.04 3.06 3.14 1aeyA1 TYR 57 HB3 0.14 -0.12 0.17 -0.04 2.98 3.12 1aeyA1 TYR 57 HD2 0.07 0.06 -0.16 -0.04 7.15 7.07 1aeyA1 TYR 57 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.83 1aeyA1 VAL 58 H -0.09 0.51 -0.52 -0.55 8.24 7.58 1aeyA1 VAL 58 HA 0.05 0.16 0.89 -0.75 4.13 4.47 1aeyA1 VAL 58 HB 0.17 -0.09 -0.13 -0.04 2.12 2.02 1aeyA1 VAL 58 HG13 0.10 -0.01 -0.33 -0.04 0.97 0.69 1aeyA1 VAL 58 HG23 -0.15 0.01 -0.14 -0.04 0.95 0.63 1aeyA1 LYS 59 H 0.07 0.45 0.22 -0.55 8.42 8.61 1aeyA1 LYS 59 HA 0.08 0.13 0.76 -0.75 4.32 4.54 1aeyA1 LYS 59 HB2 0.02 0.06 -0.06 -0.04 1.87 1.85 1aeyA1 LYS 59 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1aeyA1 LYS 59 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1aeyA1 LYS 59 HG3 0.04 0.08 -0.23 -0.04 1.46 1.30 1aeyA1 LYS 59 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1aeyA1 LYS 59 HD3 0.06 -0.10 0.10 -0.04 1.68 1.71 1aeyA1 LYS 59 HE2 0.03 -0.03 0.07 -0.04 2.99 3.03 1aeyA1 LYS 59 HE3 0.02 0.12 0.15 -0.04 2.99 3.25 1aeyA1 LYS 60 H 0.16 0.17 0.10 -0.55 8.42 8.30 1aeyA1 LYS 60 HA 0.10 0.11 0.59 -0.75 4.32 4.36 1aeyA1 LYS 60 HB2 0.09 0.01 0.14 -0.04 1.87 2.07 1aeyA1 LYS 60 HB3 0.04 -0.02 -0.07 -0.04 1.79 1.71 1aeyA1 LYS 60 HG2 0.30 -0.03 0.04 -0.04 1.46 1.74 1aeyA1 LYS 60 HG3 0.13 0.02 0.03 -0.04 1.46 1.60 1aeyA1 LYS 60 HD2 -0.02 0.15 0.05 -0.04 1.69 1.83 1aeyA1 LYS 60 HD3 -0.24 -0.05 -0.04 -0.04 1.68 1.32 1aeyA1 LYS 60 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1aeyA1 LYS 60 HE3 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1aeyA1 LEU 61 H 0.04 0.54 0.40 -0.55 8.37 8.81 1aeyA1 LEU 61 HA 0.02 0.13 0.75 -0.75 4.35 4.50 1aeyA1 LEU 61 HB2 0.02 -0.06 -0.10 -0.04 1.64 1.47 1aeyA1 LEU 61 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 1aeyA1 LEU 61 HG 0.03 -0.02 -0.06 -0.04 1.64 1.54 1aeyA1 LEU 61 HD13 0.02 -0.00 -0.19 -0.04 0.93 0.71 1aeyA1 LEU 61 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 1aeyA1 ASP 62 H 0.01 0.44 0.14 -0.55 8.40 8.44 1aeyA1 ASP 62 HA -0.00 0.17 0.20 -0.75 4.63 4.25 1aeyA1 ASP 62 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 1aeyA1 ASP 62 HB3 -0.00 0.18 -0.02 -0.04 2.70 2.82