============================================================================= 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 63.758 -8.391 0.143 -99.200 -91.000 TYR 17 0.840 53.332 -7.737 4.438 -99.200 -91.000 TYR 33 0.840 54.002 -2.268 -3.090 -99.200 -91.000 PHE 34 1.000 50.027 5.419 -6.616 -99.200 -91.000 TRP 43 1.040 55.687 -3.253 10.314 -99.200 -91.000 TRP6 43 1.020 55.494 -5.181 8.907 -99.200 -91.000 TRP 44 1.040 55.819 3.184 5.831 -99.200 -91.000 TRP6 44 1.020 57.089 3.334 3.810 -99.200 -91.000 TYR 55 0.840 48.701 -2.405 8.618 -99.200 -91.000 TYR 60 0.840 59.542 -7.148 3.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA42 GLY 1 HA2 -0.00 0.03 0.22 -0.51 4.01 3.75 1awwA42 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.64 1awwA42 SER 2 H -0.01 0.04 0.07 -0.55 8.46 8.01 1awwA42 SER 2 HA -0.01 0.21 0.68 -0.75 4.49 4.62 1awwA42 SER 2 HB2 -0.00 0.03 0.13 -0.04 3.95 4.06 1awwA42 SER 2 HB3 -0.00 0.07 -0.22 -0.04 3.93 3.72 1awwA42 MET 3 H -0.01 0.21 0.03 -0.55 8.47 8.16 1awwA42 MET 3 HA -0.01 -0.03 0.35 -0.75 4.52 4.07 1awwA42 MET 3 HB2 -0.01 0.01 -0.14 -0.04 2.15 1.96 1awwA42 MET 3 HB3 -0.01 0.24 0.07 -0.04 2.03 2.29 1awwA42 MET 3 HG2 -0.02 -0.11 0.15 -0.04 2.63 2.61 1awwA42 MET 3 HG3 -0.02 0.01 0.05 -0.04 2.56 2.56 1awwA42 MET 3 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1awwA42 SER 4 H -0.01 0.06 -0.14 -0.55 8.46 7.82 1awwA42 SER 4 HA -0.01 0.25 0.84 -0.75 4.49 4.82 1awwA42 SER 4 HB2 -0.01 0.12 -0.12 -0.04 3.95 3.90 1awwA42 SER 4 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 1awwA42 THR 5 H -0.01 0.02 -0.21 -0.55 8.28 7.53 1awwA42 THR 5 HA -0.01 0.28 0.78 -0.75 4.39 4.69 1awwA42 THR 5 HB -0.01 0.09 0.14 -0.04 4.32 4.50 1awwA42 THR 5 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.94 1awwA42 SER 6 H -0.02 0.13 -0.15 -0.55 8.46 7.88 1awwA42 SER 6 HA -0.03 0.02 0.26 -0.75 4.49 3.99 1awwA42 SER 6 HB2 -0.02 -0.06 -0.24 -0.04 3.95 3.58 1awwA42 SER 6 HB3 -0.03 0.23 -0.02 -0.04 3.93 4.07 1awwA42 GLU 7 H -0.03 -0.18 -0.44 -0.55 8.60 7.41 1awwA42 GLU 7 HA -0.04 -0.07 0.28 -0.75 4.29 3.71 1awwA42 GLU 7 HB2 -0.06 0.23 -0.13 -0.04 2.09 2.09 1awwA42 GLU 7 HB3 -0.06 -0.00 0.04 -0.04 1.99 1.93 1awwA42 GLU 7 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 1awwA42 GLU 7 HG3 -0.03 -0.14 -0.10 -0.04 2.34 2.03 1awwA42 LEU 8 H -0.04 -0.02 0.04 -0.55 8.37 7.81 1awwA42 LEU 8 HA -0.07 0.25 0.84 -0.75 4.35 4.62 1awwA42 LEU 8 HB2 -0.02 0.11 0.02 -0.04 1.64 1.72 1awwA42 LEU 8 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.55 1awwA42 LEU 8 HG -0.01 0.07 0.15 -0.04 1.64 1.81 1awwA42 LEU 8 HD13 -0.02 0.04 0.10 -0.04 0.93 1.00 1awwA42 LEU 8 HD23 0.04 -0.04 0.00 -0.04 0.89 0.85 1awwA42 LYS 9 H -0.08 0.37 0.27 -0.55 8.42 8.42 1awwA42 LYS 9 HA -0.10 0.06 0.55 -0.75 4.32 4.08 1awwA42 LYS 9 HB2 -0.07 0.06 -0.53 -0.04 1.87 1.28 1awwA42 LYS 9 HB3 -0.09 0.07 -0.06 -0.04 1.79 1.67 1awwA42 LYS 9 HG2 -0.08 -0.01 0.17 -0.04 1.46 1.50 1awwA42 LYS 9 HG3 -0.08 -0.01 0.22 -0.04 1.46 1.55 1awwA42 LYS 9 HD2 -0.05 0.05 0.01 -0.04 1.69 1.65 1awwA42 LYS 9 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.58 1awwA42 LYS 9 HE2 -0.05 -0.06 0.05 -0.04 2.99 2.88 1awwA42 LYS 9 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1awwA42 LYS 10 H -0.16 0.08 0.21 -0.55 8.42 8.00 1awwA42 LYS 10 HA -0.21 0.04 1.01 -0.75 4.32 4.40 1awwA42 LYS 10 HB2 -0.29 -0.10 0.16 -0.04 1.87 1.59 1awwA42 LYS 10 HB3 -0.33 0.13 0.27 -0.04 1.79 1.82 1awwA42 LYS 10 HG2 -1.64 0.05 0.00 -0.04 1.46 -0.17 1awwA42 LYS 10 HG3 -1.15 -0.06 0.08 -0.04 1.46 0.29 1awwA42 LYS 10 HD2 -0.59 0.03 -0.10 -0.04 1.69 0.99 1awwA42 LYS 10 HD3 -0.33 -0.14 -0.00 -0.04 1.68 1.16 1awwA42 LYS 10 HE2 -0.23 -0.03 -0.01 -0.04 2.99 2.68 1awwA42 LYS 10 HE3 -0.48 0.05 -0.03 -0.04 2.99 2.48 1awwA42 VAL 11 H -0.03 0.50 0.29 -0.55 8.24 8.45 1awwA42 VAL 11 HA 0.04 -0.03 0.68 -0.75 4.13 4.06 1awwA42 VAL 11 HB 0.25 0.08 0.04 -0.04 2.12 2.45 1awwA42 VAL 11 HG13 0.22 -0.02 -0.23 -0.04 0.97 0.90 1awwA42 VAL 11 HG23 0.39 -0.06 -0.19 -0.04 0.95 1.04 1awwA42 VAL 12 H 0.02 0.05 -0.69 -0.55 8.24 7.08 1awwA42 VAL 12 HA -0.15 0.15 0.64 -0.75 4.13 4.01 1awwA42 VAL 12 HB -0.03 0.06 -0.17 -0.04 2.12 1.94 1awwA42 VAL 12 HG13 -0.07 -0.04 -0.18 -0.04 0.97 0.64 1awwA42 VAL 12 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 1awwA42 ALA 13 H -0.11 0.26 0.12 -0.55 8.40 8.12 1awwA42 ALA 13 HA 0.18 0.17 0.88 -0.75 4.34 4.81 1awwA42 ALA 13 HB3 0.06 -0.08 -0.06 -0.04 1.41 1.29 1awwA42 LEU 14 H -0.08 0.64 0.37 -0.55 8.37 8.75 1awwA42 LEU 14 HA -0.37 0.10 0.87 -0.75 4.35 4.19 1awwA42 LEU 14 HB2 -0.40 0.11 0.18 -0.04 1.64 1.49 1awwA42 LEU 14 HB3 -0.79 -0.09 0.06 -0.04 1.64 0.78 1awwA42 LEU 14 HG -0.14 -0.13 -0.39 -0.04 1.64 0.94 1awwA42 LEU 14 HD13 -0.09 -0.02 -0.33 -0.04 0.93 0.45 1awwA42 LEU 14 HD23 -0.18 -0.03 -0.09 -0.04 0.89 0.55 1awwA42 TYR 15 H -0.15 0.16 0.18 -0.55 8.29 7.93 1awwA42 TYR 15 HA -0.09 0.16 0.75 -0.75 4.56 4.63 1awwA42 TYR 15 HB2 -1.03 -0.00 -0.01 -0.04 3.06 1.98 1awwA42 TYR 15 HB3 -0.24 -0.01 0.14 -0.04 2.98 2.82 1awwA42 TYR 15 HD2 -0.51 -0.05 0.01 -0.04 7.15 6.56 1awwA42 TYR 15 HE2 -0.16 -0.01 -0.03 -0.04 6.85 6.62 1awwA42 ASP 16 H 0.21 0.15 0.16 -0.55 8.40 8.37 1awwA42 ASP 16 HA 0.21 0.06 0.47 -0.75 4.63 4.61 1awwA42 ASP 16 HB2 0.15 0.02 0.14 -0.04 2.71 2.97 1awwA42 ASP 16 HB3 0.14 0.02 0.04 -0.04 2.70 2.86 1awwA42 TYR 17 H 0.23 0.25 -0.11 -0.55 8.29 8.11 1awwA42 TYR 17 HA 0.13 0.08 0.46 -0.75 4.56 4.48 1awwA42 TYR 17 HB2 0.23 0.14 -0.20 -0.04 3.06 3.19 1awwA42 TYR 17 HB3 0.13 -0.08 -0.07 -0.04 2.98 2.92 1awwA42 TYR 17 HD2 0.04 0.01 0.11 -0.04 7.15 7.27 1awwA42 TYR 17 HE2 0.15 -0.05 0.09 -0.04 6.85 7.00 1awwA42 MET 18 H 0.01 0.04 0.06 -0.55 8.47 8.03 1awwA42 MET 18 HA -0.05 0.02 0.43 -0.75 4.52 4.17 1awwA42 MET 18 HB2 -0.04 0.09 0.08 -0.04 2.15 2.25 1awwA42 MET 18 HB3 0.00 -0.05 0.13 -0.04 2.03 2.06 1awwA42 MET 18 HG2 -0.06 -0.14 0.02 -0.04 2.63 2.41 1awwA42 MET 18 HG3 -0.07 0.18 -0.17 -0.04 2.56 2.47 1awwA42 MET 18 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1awwA42 PRO 19 HA -0.22 -0.03 0.20 -0.51 4.44 3.88 1awwA42 PRO 19 HB2 -0.05 0.02 -0.28 -0.04 2.28 1.92 1awwA42 PRO 19 HB3 -0.04 0.30 -0.18 -0.04 2.02 2.05 1awwA42 PRO 19 HG2 -0.02 0.04 -0.05 -0.04 2.03 1.96 1awwA42 PRO 19 HG3 -0.01 0.02 -0.13 -0.04 2.03 1.86 1awwA42 PRO 19 HD2 -0.04 0.09 0.12 -0.04 3.68 3.81 1awwA42 PRO 19 HD3 -0.04 0.06 0.10 -0.04 3.65 3.74 1awwA42 MET 20 H -0.13 -0.11 0.09 -0.55 8.47 7.76 1awwA42 MET 20 HA -0.08 0.25 0.79 -0.75 4.52 4.73 1awwA42 MET 20 HB2 -0.12 -0.18 0.15 -0.04 2.15 1.96 1awwA42 MET 20 HB3 -0.08 0.04 0.02 -0.04 2.03 1.96 1awwA42 MET 20 HG2 -0.13 0.16 -0.29 -0.04 2.63 2.33 1awwA42 MET 20 HG3 -0.19 -0.02 -0.05 -0.04 2.56 2.25 1awwA42 MET 20 HE3 -0.03 0.01 -0.05 -0.04 2.10 1.99 1awwA42 ASN 21 H -0.08 -0.17 0.13 -0.55 8.53 7.86 1awwA42 ASN 21 HA -0.04 0.29 0.89 -0.75 4.76 5.15 1awwA42 ASN 21 HB2 -0.07 0.06 -0.01 -0.04 2.88 2.82 1awwA42 ASN 21 HB3 -0.07 -0.25 0.22 -0.04 2.79 2.65 1awwA42 ASN 21 HD21 -0.05 -0.13 0.00 -0.04 7.03 6.82 1awwA42 ASN 21 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 1awwA42 ALA 22 H -0.05 -0.18 0.19 -0.55 8.40 7.81 1awwA42 ALA 22 HA -0.00 0.18 0.46 -0.75 4.34 4.22 1awwA42 ALA 22 HB3 -0.00 0.02 -0.16 -0.04 1.41 1.23 1awwA42 ASN 23 H -0.03 -0.03 0.19 -0.55 8.53 8.12 1awwA42 ASN 23 HA 0.16 0.15 0.41 -0.75 4.76 4.72 1awwA42 ASN 23 HB2 -0.14 -0.16 0.22 -0.04 2.88 2.75 1awwA42 ASN 23 HB3 -0.28 0.06 -0.07 -0.04 2.79 2.46 1awwA42 ASN 23 HD21 0.14 0.02 -0.00 -0.04 7.03 7.15 1awwA42 ASN 23 HD22 0.12 0.02 -0.03 -0.04 7.74 7.81 1awwA42 ASP 24 H -0.06 -0.17 -0.00 -0.55 8.40 7.62 1awwA42 ASP 24 HA 0.27 0.01 0.38 -0.75 4.63 4.53 1awwA42 ASP 24 HB2 -0.12 -0.35 0.12 -0.04 2.71 2.32 1awwA42 ASP 24 HB3 -0.30 0.32 0.01 -0.04 2.70 2.69 1awwA42 LEU 25 H 0.35 0.21 0.32 -0.55 8.37 8.70 1awwA42 LEU 25 HA 0.09 0.24 0.72 -0.75 4.35 4.64 1awwA42 LEU 25 HB2 0.14 -0.13 0.05 -0.04 1.64 1.65 1awwA42 LEU 25 HB3 0.14 0.21 0.04 -0.04 1.64 1.98 1awwA42 LEU 25 HG 0.05 0.02 -0.28 -0.04 1.64 1.39 1awwA42 LEU 25 HD13 0.08 0.05 -0.07 -0.04 0.93 0.95 1awwA42 LEU 25 HD23 -0.02 0.04 -0.34 -0.04 0.89 0.53 1awwA42 GLN 26 H 0.06 0.12 0.05 -0.55 8.47 8.16 1awwA42 GLN 26 HA 0.02 0.11 0.57 -0.75 4.36 4.31 1awwA42 GLN 26 HB2 0.03 0.02 0.11 -0.04 2.15 2.28 1awwA42 GLN 26 HB3 0.07 -0.07 0.23 -0.04 2.02 2.21 1awwA42 GLN 26 HG2 0.08 0.02 -0.05 -0.04 2.40 2.41 1awwA42 GLN 26 HG3 0.04 0.00 0.03 -0.04 2.39 2.42 1awwA42 GLN 26 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 1awwA42 GLN 26 HE22 0.03 -0.00 0.00 -0.04 7.69 7.67 1awwA42 LEU 27 H 0.14 0.50 0.03 -0.55 8.37 8.50 1awwA42 LEU 27 HA 0.31 0.11 0.46 -0.75 4.35 4.47 1awwA42 LEU 27 HB2 0.29 0.09 0.02 -0.04 1.64 2.00 1awwA42 LEU 27 HB3 0.26 -0.02 -0.01 -0.04 1.64 1.83 1awwA42 LEU 27 HG -1.01 -0.02 -0.23 -0.04 1.64 0.35 1awwA42 LEU 27 HD13 0.07 0.07 -0.12 -0.04 0.93 0.91 1awwA42 LEU 27 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.29 1awwA42 ARG 28 H 0.48 0.21 -0.02 -0.55 8.46 8.57 1awwA42 ARG 28 HA 0.16 -0.10 0.38 -0.75 4.34 4.02 1awwA42 ARG 28 HB2 0.09 0.04 -0.02 -0.04 1.90 1.96 1awwA42 ARG 28 HB3 0.13 0.22 -0.11 -0.04 1.80 2.00 1awwA42 ARG 28 HG2 0.19 -0.10 -0.07 -0.04 1.67 1.65 1awwA42 ARG 28 HG3 0.07 0.03 -0.11 -0.04 1.67 1.62 1awwA42 ARG 28 HD2 0.10 0.03 -0.16 -0.04 3.22 3.15 1awwA42 ARG 28 HD3 0.18 0.06 -0.18 -0.04 3.22 3.24 1awwA42 LYS 29 H 0.09 0.02 -0.31 -0.55 8.42 7.66 1awwA42 LYS 29 HA -0.04 -0.02 -0.17 -0.75 4.32 3.34 1awwA42 LYS 29 HB2 -0.05 -0.12 -0.37 -0.04 1.87 1.29 1awwA42 LYS 29 HB3 -0.01 -0.05 -0.06 -0.04 1.79 1.63 1awwA42 LYS 29 HG2 -0.10 -0.01 -0.24 -0.04 1.46 1.07 1awwA42 LYS 29 HG3 -0.24 0.02 -0.12 -0.04 1.46 1.08 1awwA42 LYS 29 HD2 -0.22 -0.00 0.07 -0.04 1.69 1.50 1awwA42 LYS 29 HD3 -0.12 -0.03 0.07 -0.04 1.68 1.56 1awwA42 LYS 29 HE2 -0.03 -0.05 -0.09 -0.04 2.99 2.79 1awwA42 LYS 29 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1awwA42 GLY 30 H -0.08 0.63 0.23 -0.55 8.43 8.66 1awwA42 GLY 30 HA2 -0.06 -0.01 0.42 -0.51 4.01 3.84 1awwA42 GLY 30 HA3 -0.04 0.11 0.67 -0.51 4.01 4.24 1awwA42 ASP 31 H -0.05 0.41 -0.52 -0.55 8.40 7.70 1awwA42 ASP 31 HA -0.10 0.08 0.61 -0.75 4.63 4.46 1awwA42 ASP 31 HB2 -0.02 -0.01 0.00 -0.04 2.71 2.65 1awwA42 ASP 31 HB3 -0.06 0.08 0.05 -0.04 2.70 2.73 1awwA42 GLU 32 H -0.22 0.14 0.22 -0.55 8.60 8.20 1awwA42 GLU 32 HA -0.52 0.12 1.03 -0.75 4.29 4.17 1awwA42 GLU 32 HB2 -0.12 -0.06 0.07 -0.04 2.09 1.94 1awwA42 GLU 32 HB3 -0.14 0.05 -0.01 -0.04 1.99 1.85 1awwA42 GLU 32 HG2 -0.10 0.25 -0.00 -0.04 2.34 2.45 1awwA42 GLU 32 HG3 -0.15 -0.04 -0.53 -0.04 2.34 1.58 1awwA42 TYR 33 H -0.11 0.64 0.29 -0.55 8.29 8.56 1awwA42 TYR 33 HA 0.22 0.14 0.91 -0.75 4.56 5.08 1awwA42 TYR 33 HB2 0.15 -0.05 -0.12 -0.04 3.06 3.01 1awwA42 TYR 33 HB3 0.18 0.19 0.00 -0.04 2.98 3.31 1awwA42 TYR 33 HD2 0.12 -0.01 -0.21 -0.04 7.15 7.00 1awwA42 TYR 33 HE2 0.08 0.05 -0.19 -0.04 6.85 6.74 1awwA42 PHE 34 H 0.47 0.79 0.36 -0.55 8.34 9.41 1awwA42 PHE 34 HA 0.08 0.12 0.98 -0.75 4.62 5.04 1awwA42 PHE 34 HB2 0.09 0.06 0.16 -0.04 3.15 3.42 1awwA42 PHE 34 HB3 0.05 0.02 -0.02 -0.04 3.06 3.07 1awwA42 PHE 34 HD2 0.05 -0.02 -0.24 -0.04 7.28 7.04 1awwA42 PHE 34 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.26 1awwA42 PHE 34 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1awwA42 ILE 35 H 0.00 0.47 0.34 -0.55 8.25 8.50 1awwA42 ILE 35 HA 0.09 -0.03 0.80 -0.75 4.18 4.29 1awwA42 ILE 35 HB -0.11 0.20 0.22 -0.04 1.89 2.16 1awwA42 ILE 35 HG12 0.07 -0.10 -0.15 -0.04 1.49 1.26 1awwA42 ILE 35 HG13 -0.05 0.07 -0.18 -0.04 1.21 1.00 1awwA42 ILE 35 HG23 -0.39 0.00 -0.16 -0.04 0.93 0.34 1awwA42 ILE 35 HD13 0.44 -0.01 -0.20 -0.04 0.88 1.07 1awwA42 LEU 36 H 0.02 0.12 0.23 -0.55 8.37 8.19 1awwA42 LEU 36 HA 0.00 0.17 0.82 -0.75 4.35 4.59 1awwA42 LEU 36 HB2 0.01 0.17 0.22 -0.04 1.64 2.01 1awwA42 LEU 36 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 1awwA42 LEU 36 HG 0.04 -0.01 -0.00 -0.04 1.64 1.62 1awwA42 LEU 36 HD13 0.08 0.01 -0.22 -0.04 0.93 0.76 1awwA42 LEU 36 HD23 0.10 0.05 0.02 -0.04 0.89 1.02 1awwA42 GLU 37 H -0.07 0.06 0.20 -0.55 8.60 8.25 1awwA42 GLU 37 HA -0.15 0.21 0.48 -0.75 4.29 4.08 1awwA42 GLU 37 HB2 -0.05 -0.11 0.15 -0.04 2.09 2.04 1awwA42 GLU 37 HB3 -0.05 0.25 -0.13 -0.04 1.99 2.03 1awwA42 GLU 37 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 1awwA42 GLU 37 HG3 -0.02 -0.11 -0.17 -0.04 2.34 2.00 1awwA42 GLU 38 H -0.16 0.21 0.16 -0.55 8.60 8.27 1awwA42 GLU 38 HA -0.25 0.06 0.93 -0.75 4.29 4.28 1awwA42 GLU 38 HB2 -0.42 0.07 0.12 -0.04 2.09 1.82 1awwA42 GLU 38 HB3 -1.18 -0.02 -0.10 -0.04 1.99 0.65 1awwA42 GLU 38 HG2 -0.24 -0.07 0.04 -0.04 2.34 2.02 1awwA42 GLU 38 HG3 -0.08 0.25 -0.10 -0.04 2.34 2.37 1awwA42 SER 39 H 0.00 -0.07 -0.00 -0.55 8.46 7.85 1awwA42 SER 39 HA 0.05 0.00 0.34 -0.75 4.49 4.12 1awwA42 SER 39 HB2 0.22 0.43 -0.42 -0.04 3.95 4.14 1awwA42 SER 39 HB3 0.14 -0.16 0.15 -0.04 3.93 4.02 1awwA42 ASN 40 H 0.09 0.10 0.12 -0.55 8.53 8.29 1awwA42 ASN 40 HA 0.07 0.17 0.68 -0.75 4.76 4.92 1awwA42 ASN 40 HB2 0.06 -0.04 0.16 -0.04 2.88 3.02 1awwA42 ASN 40 HB3 0.06 0.01 0.24 -0.04 2.79 3.05 1awwA42 ASN 40 HD21 0.04 -0.01 0.03 -0.04 7.03 7.04 1awwA42 ASN 40 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1awwA42 LEU 41 H 0.19 0.53 -0.45 -0.55 8.37 8.09 1awwA42 LEU 41 HA 0.15 0.10 0.55 -0.75 4.35 4.39 1awwA42 LEU 41 HB2 0.26 -0.07 0.11 -0.04 1.64 1.91 1awwA42 LEU 41 HB3 0.15 0.13 -0.16 -0.04 1.64 1.72 1awwA42 LEU 41 HG 0.30 0.27 -0.04 -0.04 1.64 2.13 1awwA42 LEU 41 HD13 0.30 -0.02 -0.04 -0.04 0.93 1.12 1awwA42 LEU 41 HD23 0.14 -0.07 -0.14 -0.04 0.89 0.79 1awwA42 PRO 42 HA 0.07 0.10 0.39 -0.51 4.44 4.49 1awwA42 PRO 42 HB2 -0.50 -0.06 0.04 -0.04 2.28 1.72 1awwA42 PRO 42 HB3 -0.16 0.03 0.17 -0.04 2.02 2.01 1awwA42 PRO 42 HG2 0.07 0.03 0.10 -0.04 2.03 2.19 1awwA42 PRO 42 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1awwA42 PRO 42 HD2 0.20 0.11 0.24 -0.04 3.68 4.19 1awwA42 PRO 42 HD3 0.11 0.17 0.18 -0.04 3.65 4.07 1awwA42 TRP 43 H 0.36 0.02 -0.46 -0.55 7.97 7.35 1awwA42 TRP 43 HA -0.27 -0.06 0.38 -0.75 4.62 3.92 1awwA42 TRP 43 HB2 0.11 0.01 0.03 -0.04 3.23 3.33 1awwA42 TRP 43 HB3 0.20 0.03 -0.05 -0.04 3.23 3.38 1awwA42 TRP 43 HD1 -0.02 -0.01 0.00 -0.04 7.22 7.16 1awwA42 TRP 43 HE1 -0.08 0.03 -0.01 -0.04 10.20 10.10 1awwA42 TRP 43 HE3 -0.13 -0.01 -0.13 -0.04 7.59 7.28 1awwA42 TRP 43 HZ2 -0.17 0.02 -0.01 -0.04 7.44 7.24 1awwA42 TRP 43 HZ3 -0.83 0.06 -0.04 -0.04 7.13 6.28 1awwA42 TRP 43 HH2 -0.31 0.03 -0.01 -0.04 7.19 6.86 1awwA42 TRP 44 H -0.01 0.21 0.10 -0.55 7.97 7.72 1awwA42 TRP 44 HA 0.00 0.16 0.66 -0.75 4.62 4.69 1awwA42 TRP 44 HB2 -0.02 -0.06 0.16 -0.04 3.23 3.27 1awwA42 TRP 44 HB3 -0.02 0.07 0.31 -0.04 3.23 3.55 1awwA42 TRP 44 HD1 0.02 0.33 -0.52 -0.04 7.22 7.00 1awwA42 TRP 44 HE1 -0.03 -0.05 0.03 -0.04 10.20 10.11 1awwA42 TRP 44 HE3 -0.01 -0.11 -0.07 -0.04 7.59 7.37 1awwA42 TRP 44 HZ2 -0.03 -0.04 0.02 -0.04 7.44 7.35 1awwA42 TRP 44 HZ3 0.01 -0.02 -0.13 -0.04 7.13 6.96 1awwA42 TRP 44 HH2 -0.02 0.06 -0.05 -0.04 7.19 7.14 1awwA42 ARG 45 H 0.16 0.38 0.08 -0.55 8.46 8.52 1awwA42 ARG 45 HA -0.17 0.54 0.92 -0.75 4.34 4.87 1awwA42 ARG 45 HB2 -0.04 -0.10 0.06 -0.04 1.90 1.78 1awwA42 ARG 45 HB3 -0.06 -0.01 0.21 -0.04 1.80 1.89 1awwA42 ARG 45 HG2 -0.52 0.30 0.11 -0.04 1.67 1.51 1awwA42 ARG 45 HG3 -0.25 -0.06 -0.26 -0.04 1.67 1.05 1awwA42 ARG 45 HD2 -0.06 -0.05 -0.01 -0.04 3.22 3.07 1awwA42 ARG 45 HD3 -0.10 0.03 -0.01 -0.04 3.22 3.10 1awwA42 ALA 46 H 0.11 0.08 -0.15 -0.55 8.40 7.90 1awwA42 ALA 46 HA 0.11 0.08 0.95 -0.75 4.34 4.73 1awwA42 ALA 46 HB3 0.22 -0.02 0.01 -0.04 1.41 1.58 1awwA42 ARG 47 H 0.21 0.56 0.39 -0.55 8.46 9.06 1awwA42 ARG 47 HA 0.10 0.33 1.09 -0.75 4.34 5.10 1awwA42 ARG 47 HB2 0.10 0.00 0.06 -0.04 1.90 2.03 1awwA42 ARG 47 HB3 0.06 -0.11 -0.07 -0.04 1.80 1.64 1awwA42 ARG 47 HG2 0.04 -0.08 -0.76 -0.04 1.67 0.84 1awwA42 ARG 47 HG3 0.07 -0.05 -0.55 -0.04 1.67 1.09 1awwA42 ARG 47 HD2 0.04 0.03 -0.12 -0.04 3.22 3.13 1awwA42 ARG 47 HD3 0.05 0.01 -0.10 -0.04 3.22 3.14 1awwA42 ASP 48 H 0.13 0.29 0.26 -0.55 8.40 8.52 1awwA42 ASP 48 HA 0.46 0.21 0.69 -0.75 4.63 5.23 1awwA42 ASP 48 HB2 0.25 0.01 0.21 -0.04 2.71 3.14 1awwA42 ASP 48 HB3 0.21 0.09 0.04 -0.04 2.70 3.00 1awwA42 LYS 49 H 0.16 0.22 0.16 -0.55 8.42 8.40 1awwA42 LYS 49 HA 0.04 0.18 0.61 -0.75 4.32 4.40 1awwA42 LYS 49 HB2 0.08 -0.01 0.17 -0.04 1.87 2.07 1awwA42 LYS 49 HB3 0.05 0.03 0.20 -0.04 1.79 2.02 1awwA42 LYS 49 HG2 0.12 0.02 0.03 -0.04 1.46 1.59 1awwA42 LYS 49 HG3 0.11 0.13 0.05 -0.04 1.46 1.71 1awwA42 LYS 49 HD2 0.06 0.01 0.04 -0.04 1.69 1.76 1awwA42 LYS 49 HD3 0.04 -0.01 0.06 -0.04 1.68 1.73 1awwA42 LYS 49 HE2 0.03 -0.01 0.04 -0.04 2.99 3.02 1awwA42 LYS 49 HE3 0.04 -0.00 0.09 -0.04 2.99 3.08 1awwA42 ASN 50 H 0.06 -0.10 -0.47 -0.55 8.53 7.46 1awwA42 ASN 50 HA 0.01 0.26 0.86 -0.75 4.76 5.13 1awwA42 ASN 50 HB2 0.04 -0.10 0.04 -0.04 2.88 2.82 1awwA42 ASN 50 HB3 0.03 0.07 0.01 -0.04 2.79 2.85 1awwA42 ASN 50 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 1awwA42 ASN 50 HD22 0.06 0.04 -0.03 -0.04 7.74 7.77 1awwA42 GLY 51 H 0.01 -0.10 -0.01 -0.55 8.43 7.79 1awwA42 GLY 51 HA2 -0.04 0.04 0.22 -0.51 4.01 3.72 1awwA42 GLY 51 HA3 -0.02 0.25 0.85 -0.51 4.01 4.58 1awwA42 GLN 52 H 0.03 -0.14 0.14 -0.55 8.47 7.96 1awwA42 GLN 52 HA 0.03 0.23 0.93 -0.75 4.36 4.79 1awwA42 GLN 52 HB2 0.04 -0.16 0.06 -0.04 2.15 2.05 1awwA42 GLN 52 HB3 0.04 0.13 -0.02 -0.04 2.02 2.13 1awwA42 GLN 52 HG2 0.02 0.11 -0.37 -0.04 2.40 2.12 1awwA42 GLN 52 HG3 0.03 -0.02 -0.10 -0.04 2.39 2.26 1awwA42 GLN 52 HE21 0.02 0.05 0.03 -0.04 6.97 7.02 1awwA42 GLN 52 HE22 0.02 -0.01 0.04 -0.04 7.69 7.70 1awwA42 GLU 53 H 0.04 0.17 0.15 -0.55 8.60 8.41 1awwA42 GLU 53 HA 0.06 0.21 0.68 -0.75 4.29 4.49 1awwA42 GLU 53 HB2 0.03 -0.05 -0.06 -0.04 2.09 1.97 1awwA42 GLU 53 HB3 0.03 0.00 0.01 -0.04 1.99 1.99 1awwA42 GLU 53 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.17 1awwA42 GLU 53 HG3 0.04 0.02 -0.49 -0.04 2.34 1.87 1awwA42 GLY 54 H 0.05 0.41 0.04 -0.55 8.43 8.38 1awwA42 GLY 54 HA2 0.17 0.13 0.55 -0.51 4.01 4.36 1awwA42 GLY 54 HA3 0.17 -0.02 0.25 -0.51 4.01 3.91 1awwA42 TYR 55 H 0.35 0.02 0.22 -0.55 8.29 8.33 1awwA42 TYR 55 HA 0.18 0.54 1.02 -0.75 4.56 5.55 1awwA42 TYR 55 HB2 0.27 -0.18 0.07 -0.04 3.06 3.18 1awwA42 TYR 55 HB3 0.35 -0.03 -0.03 -0.04 2.98 3.24 1awwA42 TYR 55 HD2 0.14 0.01 -0.46 -0.04 7.15 6.80 1awwA42 TYR 55 HE2 0.04 -0.02 -0.09 -0.04 6.85 6.72 1awwA42 ILE 56 H 0.13 0.26 0.03 -0.55 8.25 8.13 1awwA42 ILE 56 HA -0.21 0.23 0.80 -0.75 4.18 4.25 1awwA42 ILE 56 HB 0.14 -0.13 -0.00 -0.04 1.89 1.86 1awwA42 ILE 56 HG12 -0.23 0.01 -0.26 -0.04 1.49 0.97 1awwA42 ILE 56 HG13 -0.21 0.16 -0.21 -0.04 1.21 0.90 1awwA42 ILE 56 HG23 -0.14 0.03 -0.23 -0.04 0.93 0.54 1awwA42 ILE 56 HD13 0.06 -0.03 -0.47 -0.04 0.88 0.40 1awwA42 PRO 57 HA -1.27 0.06 0.31 -0.51 4.44 3.03 1awwA42 PRO 57 HB2 -0.93 -0.16 0.01 -0.04 2.28 1.17 1awwA42 PRO 57 HB3 -2.18 0.05 0.05 -0.04 2.02 -0.11 1awwA42 PRO 57 HG2 -1.47 0.05 0.05 -0.04 2.03 0.62 1awwA42 PRO 57 HG3 -1.84 0.07 0.03 -0.04 2.03 0.25 1awwA42 PRO 57 HD2 -0.62 0.15 0.14 -0.04 3.68 3.30 1awwA42 PRO 57 HD3 -0.71 0.16 -0.03 -0.04 3.65 3.03 1awwA42 SER 58 H -1.14 0.59 0.30 -0.55 8.46 7.67 1awwA42 SER 58 HA -2.24 0.08 0.38 -0.75 4.49 1.96 1awwA42 SER 58 HB2 -0.31 0.16 0.25 -0.04 3.95 4.01 1awwA42 SER 58 HB3 -0.33 -0.19 0.25 -0.04 3.93 3.61 1awwA42 ASN 59 H -0.38 0.01 -0.10 -0.55 8.53 7.51 1awwA42 ASN 59 HA -0.08 0.11 0.38 -0.75 4.76 4.41 1awwA42 ASN 59 HB2 -0.03 0.04 0.02 -0.04 2.88 2.86 1awwA42 ASN 59 HB3 -0.12 -0.03 0.10 -0.04 2.79 2.70 1awwA42 ASN 59 HD21 0.03 0.03 -0.08 -0.04 7.03 6.97 1awwA42 ASN 59 HD22 0.16 -0.01 -0.06 -0.04 7.74 7.79 1awwA42 TYR 60 H -0.12 -0.03 -0.41 -0.55 8.29 7.17 1awwA42 TYR 60 HA 0.03 -0.03 0.33 -0.75 4.56 4.12 1awwA42 TYR 60 HB2 -0.45 0.05 0.08 -0.04 3.06 2.70 1awwA42 TYR 60 HB3 -0.18 -0.02 -0.06 -0.04 2.98 2.67 1awwA42 TYR 60 HD2 -0.12 -0.03 -0.12 -0.04 7.15 6.83 1awwA42 TYR 60 HE2 -0.01 0.18 -0.05 -0.04 6.85 6.93 1awwA42 VAL 61 H -0.18 0.37 -0.42 -0.55 8.24 7.45 1awwA42 VAL 61 HA 0.05 0.08 0.90 -0.75 4.13 4.40 1awwA42 VAL 61 HB 0.22 -0.00 0.02 -0.04 2.12 2.31 1awwA42 VAL 61 HG13 0.19 -0.06 -0.20 -0.04 0.97 0.86 1awwA42 VAL 61 HG23 -0.17 0.06 -0.11 -0.04 0.95 0.68 1awwA42 THR 62 H 0.06 0.21 -0.01 -0.55 8.28 7.99 1awwA42 THR 62 HA 0.07 0.24 0.73 -0.75 4.39 4.68 1awwA42 THR 62 HB -0.02 0.13 -0.24 -0.04 4.32 4.15 1awwA42 THR 62 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.08 1awwA42 GLU 63 H 0.01 0.18 0.16 -0.55 8.60 8.40 1awwA42 GLU 63 HA 0.01 0.24 0.82 -0.75 4.29 4.60 1awwA42 GLU 63 HB2 -0.01 0.00 0.22 -0.04 2.09 2.27 1awwA42 GLU 63 HB3 -0.02 -0.01 0.08 -0.04 1.99 1.99 1awwA42 GLU 63 HG2 0.01 0.06 -0.01 -0.04 2.34 2.36 1awwA42 GLU 63 HG3 -0.00 0.00 0.03 -0.04 2.34 2.33 1awwA42 ALA 64 H -0.04 0.39 -0.11 -0.55 8.40 8.09 1awwA42 ALA 64 HA -0.08 0.05 -0.15 -0.75 4.34 3.41 1awwA42 ALA 64 HB3 -0.12 0.02 -0.11 -0.04 1.41 1.15 1awwA42 GLU 65 H -0.04 -0.05 -0.52 -0.55 8.60 7.44 1awwA42 GLU 65 HA -0.04 0.16 0.72 -0.75 4.29 4.38 1awwA42 GLU 65 HB2 -0.03 -0.07 0.01 -0.04 2.09 1.96 1awwA42 GLU 65 HB3 -0.03 0.01 -0.10 -0.04 1.99 1.83 1awwA42 GLU 65 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.31 1awwA42 GLU 65 HG3 -0.04 -0.05 -0.11 -0.04 2.34 2.10 1awwA42 ASP 66 H -0.03 0.24 0.16 -0.55 8.40 8.21 1awwA42 ASP 66 HA -0.03 0.11 0.77 -0.75 4.63 4.73 1awwA42 ASP 66 HB2 -0.04 0.07 -0.26 -0.04 2.71 2.44 1awwA42 ASP 66 HB3 -0.03 0.01 -0.02 -0.04 2.70 2.61 1awwA42 SER 67 H -0.02 0.16 0.04 -0.55 8.46 8.09 1awwA42 SER 67 HA -0.02 0.04 0.20 -0.75 4.49 3.96 1awwA42 SER 67 HB2 -0.02 0.14 -0.49 -0.04 3.95 3.54 1awwA42 SER 67 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97