============================================================================= 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 63.980 -8.805 -0.668 -99.200 -91.000 TYR 17 0.840 54.065 -8.326 4.447 -99.200 -91.000 TYR 33 0.840 53.802 -2.347 -3.354 -99.200 -91.000 PHE 34 1.000 49.939 5.405 -6.787 -99.200 -91.000 TRP 43 1.040 55.552 -3.238 10.201 -99.200 -91.000 TRP6 43 1.020 55.404 -5.078 8.673 -99.200 -91.000 TRP 44 1.040 55.737 3.433 5.269 -99.200 -91.000 TRP6 44 1.020 57.067 3.357 3.284 -99.200 -91.000 TYR 55 0.840 48.974 -1.720 8.718 -99.200 -91.000 TYR 60 0.840 59.895 -7.446 3.534 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA30 GLY 1 HA2 0.00 -0.03 0.12 -0.51 4.01 3.60 1awwA30 GLY 1 HA3 0.00 -0.08 0.16 -0.51 4.01 3.58 1awwA30 SER 2 H 0.00 0.10 -0.02 -0.55 8.46 8.00 1awwA30 SER 2 HA 0.01 0.20 0.73 -0.75 4.49 4.68 1awwA30 SER 2 HB2 0.00 0.10 -0.18 -0.04 3.95 3.82 1awwA30 SER 2 HB3 0.00 -0.07 0.08 -0.04 3.93 3.90 1awwA30 MET 3 H 0.01 0.31 0.08 -0.55 8.47 8.32 1awwA30 MET 3 HA 0.00 0.16 0.79 -0.75 4.52 4.71 1awwA30 MET 3 HB2 0.00 0.01 -0.19 -0.04 2.15 1.92 1awwA30 MET 3 HB3 0.00 0.02 -0.02 -0.04 2.03 1.99 1awwA30 MET 3 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.56 1awwA30 MET 3 HG3 0.00 0.02 0.09 -0.04 2.56 2.62 1awwA30 MET 3 HE3 -0.00 0.00 -0.06 -0.04 2.10 1.99 1awwA30 SER 4 H 0.00 0.11 0.07 -0.55 8.46 8.10 1awwA30 SER 4 HA 0.01 0.01 0.35 -0.75 4.49 4.10 1awwA30 SER 4 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 1awwA30 SER 4 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.86 1awwA30 THR 5 H 0.03 0.14 0.33 -0.55 8.28 8.23 1awwA30 THR 5 HA 0.04 0.01 0.59 -0.75 4.39 4.27 1awwA30 THR 5 HB 0.12 -0.00 -0.01 -0.04 4.32 4.40 1awwA30 THR 5 HG23 0.09 -0.02 -0.01 -0.04 1.22 1.24 1awwA30 SER 6 H 0.01 0.05 0.04 -0.55 8.46 8.02 1awwA30 SER 6 HA 0.01 0.22 0.75 -0.75 4.49 4.72 1awwA30 SER 6 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 1awwA30 SER 6 HB3 0.01 0.09 -0.39 -0.04 3.93 3.60 1awwA30 GLU 7 H -0.01 0.14 0.08 -0.55 8.60 8.27 1awwA30 GLU 7 HA -0.02 0.19 0.65 -0.75 4.29 4.36 1awwA30 GLU 7 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.18 1awwA30 GLU 7 HB3 -0.02 0.01 0.24 -0.04 1.99 2.18 1awwA30 GLU 7 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1awwA30 GLU 7 HG3 -0.01 0.02 -0.11 -0.04 2.34 2.20 1awwA30 LEU 8 H -0.02 0.30 -0.56 -0.55 8.37 7.54 1awwA30 LEU 8 HA -0.06 0.18 0.84 -0.75 4.35 4.55 1awwA30 LEU 8 HB2 -0.01 -0.11 -0.06 -0.04 1.64 1.42 1awwA30 LEU 8 HB3 -0.05 0.11 -0.01 -0.04 1.64 1.65 1awwA30 LEU 8 HG -0.03 0.04 -0.28 -0.04 1.64 1.33 1awwA30 LEU 8 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 1awwA30 LEU 8 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.77 1awwA30 LYS 9 H -0.13 0.14 0.14 -0.55 8.42 8.02 1awwA30 LYS 9 HA -0.14 0.21 0.89 -0.75 4.32 4.52 1awwA30 LYS 9 HB2 -0.12 -0.04 0.02 -0.04 1.87 1.69 1awwA30 LYS 9 HB3 -0.12 0.10 0.07 -0.04 1.79 1.79 1awwA30 LYS 9 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.36 1awwA30 LYS 9 HG3 -0.08 0.14 -0.18 -0.04 1.46 1.30 1awwA30 LYS 9 HD2 -0.06 0.00 -0.10 -0.04 1.69 1.48 1awwA30 LYS 9 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 1awwA30 LYS 9 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1awwA30 LYS 9 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1awwA30 LYS 10 H -0.19 0.09 0.19 -0.55 8.42 7.96 1awwA30 LYS 10 HA -0.29 0.04 0.99 -0.75 4.32 4.30 1awwA30 LYS 10 HB2 -0.28 -0.08 0.14 -0.04 1.87 1.60 1awwA30 LYS 10 HB3 -0.26 0.08 0.25 -0.04 1.79 1.82 1awwA30 LYS 10 HG2 -1.21 0.03 -0.02 -0.04 1.46 0.22 1awwA30 LYS 10 HG3 -1.36 -0.02 0.13 -0.04 1.46 0.17 1awwA30 LYS 10 HD2 -1.10 0.04 -0.14 -0.04 1.69 0.45 1awwA30 LYS 10 HD3 -0.48 -0.22 -0.43 -0.04 1.68 0.50 1awwA30 LYS 10 HE2 -0.29 -0.00 -0.02 -0.04 2.99 2.64 1awwA30 LYS 10 HE3 -0.22 0.04 -0.05 -0.04 2.99 2.72 1awwA30 VAL 11 H -0.02 0.51 0.29 -0.55 8.24 8.47 1awwA30 VAL 11 HA 0.06 -0.03 0.75 -0.75 4.13 4.16 1awwA30 VAL 11 HB 0.37 0.17 0.02 -0.04 2.12 2.64 1awwA30 VAL 11 HG13 0.04 -0.04 -0.27 -0.04 0.97 0.66 1awwA30 VAL 11 HG23 0.34 -0.08 -0.24 -0.04 0.95 0.93 1awwA30 VAL 12 H 0.10 0.23 -0.57 -0.55 8.24 7.46 1awwA30 VAL 12 HA -0.03 0.13 0.72 -0.75 4.13 4.20 1awwA30 VAL 12 HB 0.03 0.16 -0.25 -0.04 2.12 2.02 1awwA30 VAL 12 HG13 -0.01 -0.05 -0.20 -0.04 0.97 0.67 1awwA30 VAL 12 HG23 -0.03 -0.02 -0.23 -0.04 0.95 0.64 1awwA30 ALA 13 H 0.01 0.37 0.14 -0.55 8.40 8.36 1awwA30 ALA 13 HA 0.27 0.18 0.95 -0.75 4.34 4.99 1awwA30 ALA 13 HB3 0.24 -0.06 -0.07 -0.04 1.41 1.48 1awwA30 LEU 14 H 0.07 0.66 0.45 -0.55 8.37 9.00 1awwA30 LEU 14 HA -0.29 0.07 0.86 -0.75 4.35 4.23 1awwA30 LEU 14 HB2 -0.12 0.10 0.24 -0.04 1.64 1.82 1awwA30 LEU 14 HB3 -0.57 -0.09 0.05 -0.04 1.64 0.99 1awwA30 LEU 14 HG -0.06 -0.10 -0.35 -0.04 1.64 1.08 1awwA30 LEU 14 HD13 -0.07 -0.04 -0.28 -0.04 0.93 0.50 1awwA30 LEU 14 HD23 -0.14 -0.03 -0.05 -0.04 0.89 0.63 1awwA30 TYR 15 H 0.18 0.18 0.26 -0.55 8.29 8.36 1awwA30 TYR 15 HA 0.09 0.11 0.70 -0.75 4.56 4.71 1awwA30 TYR 15 HB2 0.18 0.01 0.00 -0.04 3.06 3.21 1awwA30 TYR 15 HB3 0.17 -0.04 0.11 -0.04 2.98 3.19 1awwA30 TYR 15 HD2 -0.24 -0.04 -0.01 -0.04 7.15 6.82 1awwA30 TYR 15 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.65 1awwA30 ASP 16 H 0.32 0.10 0.06 -0.55 8.40 8.33 1awwA30 ASP 16 HA 0.21 0.02 0.31 -0.75 4.63 4.42 1awwA30 ASP 16 HB2 0.17 0.01 0.10 -0.04 2.71 2.95 1awwA30 ASP 16 HB3 0.13 0.00 -0.01 -0.04 2.70 2.78 1awwA30 TYR 17 H 0.19 0.20 -0.18 -0.55 8.29 7.94 1awwA30 TYR 17 HA 0.01 0.08 0.47 -0.75 4.56 4.37 1awwA30 TYR 17 HB2 -0.16 0.15 -0.26 -0.04 3.06 2.75 1awwA30 TYR 17 HB3 -0.02 -0.06 0.03 -0.04 2.98 2.88 1awwA30 TYR 17 HD2 -0.09 0.06 0.13 -0.04 7.15 7.21 1awwA30 TYR 17 HE2 0.12 -0.07 0.05 -0.04 6.85 6.91 1awwA30 MET 18 H -0.05 0.05 0.03 -0.55 8.47 7.96 1awwA30 MET 18 HA -0.04 0.01 0.39 -0.75 4.52 4.13 1awwA30 MET 18 HB2 -0.06 -0.06 0.09 -0.04 2.15 2.08 1awwA30 MET 18 HB3 -0.06 0.16 0.02 -0.04 2.03 2.11 1awwA30 MET 18 HG2 0.01 0.03 0.07 -0.04 2.63 2.70 1awwA30 MET 18 HG3 0.02 -0.08 0.05 -0.04 2.56 2.51 1awwA30 MET 18 HE3 0.02 -0.02 0.01 -0.04 2.10 2.07 1awwA30 PRO 19 HA -0.16 -0.00 0.19 -0.51 4.44 3.96 1awwA30 PRO 19 HB2 -0.04 0.00 -0.26 -0.04 2.28 1.94 1awwA30 PRO 19 HB3 -0.02 0.39 -0.09 -0.04 2.02 2.26 1awwA30 PRO 19 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.00 1awwA30 PRO 19 HG3 0.00 -0.01 -0.02 -0.04 2.03 1.96 1awwA30 PRO 19 HD2 -0.04 0.10 0.13 -0.04 3.68 3.84 1awwA30 PRO 19 HD3 -0.01 0.05 0.15 -0.04 3.65 3.80 1awwA30 MET 20 H -0.11 -0.11 0.10 -0.55 8.47 7.79 1awwA30 MET 20 HA -0.09 0.26 0.80 -0.75 4.52 4.73 1awwA30 MET 20 HB2 -0.12 -0.20 0.16 -0.04 2.15 1.96 1awwA30 MET 20 HB3 -0.09 0.05 0.02 -0.04 2.03 1.97 1awwA30 MET 20 HG2 -0.23 0.06 -0.35 -0.04 2.63 2.07 1awwA30 MET 20 HG3 -0.16 -0.03 -0.02 -0.04 2.56 2.31 1awwA30 MET 20 HE3 -0.12 0.00 -0.06 -0.04 2.10 1.89 1awwA30 ASN 21 H -0.07 -0.21 0.16 -0.55 8.53 7.86 1awwA30 ASN 21 HA -0.04 0.29 0.88 -0.75 4.76 5.14 1awwA30 ASN 21 HB2 -0.07 -0.03 -0.04 -0.04 2.88 2.70 1awwA30 ASN 21 HB3 -0.05 -0.10 0.10 -0.04 2.79 2.70 1awwA30 ASN 21 HD21 -0.05 -0.03 -0.03 -0.04 7.03 6.88 1awwA30 ASN 21 HD22 -0.04 0.02 0.00 -0.04 7.74 7.69 1awwA30 ALA 22 H -0.04 -0.22 0.21 -0.55 8.40 7.80 1awwA30 ALA 22 HA 0.00 0.17 0.44 -0.75 4.34 4.20 1awwA30 ALA 22 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36 1awwA30 ASN 23 H -0.03 -0.04 0.19 -0.55 8.53 8.10 1awwA30 ASN 23 HA 0.15 0.15 0.38 -0.75 4.76 4.69 1awwA30 ASN 23 HB2 -0.14 -0.16 0.23 -0.04 2.88 2.76 1awwA30 ASN 23 HB3 -0.30 0.06 -0.04 -0.04 2.79 2.47 1awwA30 ASN 23 HD21 -0.10 -0.08 0.07 -0.04 7.03 6.87 1awwA30 ASN 23 HD22 -0.06 0.06 0.01 -0.04 7.74 7.70 1awwA30 ASP 24 H -0.04 -0.14 0.04 -0.55 8.40 7.72 1awwA30 ASP 24 HA 0.26 0.04 0.42 -0.75 4.63 4.59 1awwA30 ASP 24 HB2 -0.09 -0.43 0.16 -0.04 2.71 2.31 1awwA30 ASP 24 HB3 -0.13 0.31 -0.05 -0.04 2.70 2.79 1awwA30 LEU 25 H 0.28 0.35 0.34 -0.55 8.37 8.79 1awwA30 LEU 25 HA 0.09 0.20 0.69 -0.75 4.35 4.57 1awwA30 LEU 25 HB2 0.11 -0.17 0.05 -0.04 1.64 1.59 1awwA30 LEU 25 HB3 0.08 0.10 -0.02 -0.04 1.64 1.75 1awwA30 LEU 25 HG 0.06 0.03 -0.36 -0.04 1.64 1.33 1awwA30 LEU 25 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.79 1awwA30 LEU 25 HD23 0.02 -0.04 -0.35 -0.04 0.89 0.48 1awwA30 GLN 26 H 0.07 0.14 0.07 -0.55 8.47 8.20 1awwA30 GLN 26 HA 0.05 0.05 0.40 -0.75 4.36 4.10 1awwA30 GLN 26 HB2 0.05 0.01 0.17 -0.04 2.15 2.34 1awwA30 GLN 26 HB3 0.09 -0.07 0.22 -0.04 2.02 2.22 1awwA30 GLN 26 HG2 0.08 0.13 -0.05 -0.04 2.40 2.51 1awwA30 GLN 26 HG3 0.03 -0.02 0.07 -0.04 2.39 2.43 1awwA30 GLN 26 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 1awwA30 GLN 26 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1awwA30 LEU 27 H 0.15 0.49 0.23 -0.55 8.37 8.70 1awwA30 LEU 27 HA 0.32 0.07 0.45 -0.75 4.35 4.43 1awwA30 LEU 27 HB2 0.22 0.14 0.14 -0.04 1.64 2.10 1awwA30 LEU 27 HB3 0.21 0.03 0.14 -0.04 1.64 1.97 1awwA30 LEU 27 HG -0.89 -0.05 -0.22 -0.04 1.64 0.45 1awwA30 LEU 27 HD13 0.01 0.02 0.02 -0.04 0.93 0.95 1awwA30 LEU 27 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.43 1awwA30 ARG 28 H 0.42 0.27 0.10 -0.55 8.46 8.70 1awwA30 ARG 28 HA 0.17 -0.03 0.37 -0.75 4.34 4.09 1awwA30 ARG 28 HB2 0.18 0.09 -0.64 -0.04 1.90 1.49 1awwA30 ARG 28 HB3 0.11 -0.04 -0.13 -0.04 1.80 1.70 1awwA30 ARG 28 HG2 0.07 0.03 0.02 -0.04 1.67 1.75 1awwA30 ARG 28 HG3 0.10 -0.07 0.13 -0.04 1.67 1.78 1awwA30 ARG 28 HD2 0.11 0.13 -0.06 -0.04 3.22 3.36 1awwA30 ARG 28 HD3 0.07 -0.03 0.01 -0.04 3.22 3.23 1awwA30 LYS 29 H 0.09 0.18 0.01 -0.55 8.42 8.14 1awwA30 LYS 29 HA 0.02 0.23 0.50 -0.75 4.32 4.32 1awwA30 LYS 29 HB2 0.08 -0.12 -0.22 -0.04 1.87 1.57 1awwA30 LYS 29 HB3 0.04 -0.03 0.08 -0.04 1.79 1.84 1awwA30 LYS 29 HG2 -0.07 0.05 -0.20 -0.04 1.46 1.20 1awwA30 LYS 29 HG3 -0.15 0.35 -0.01 -0.04 1.46 1.62 1awwA30 LYS 29 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 1awwA30 LYS 29 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 1awwA30 LYS 29 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1awwA30 LYS 29 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.89 1awwA30 GLY 30 H -0.02 0.58 0.06 -0.55 8.43 8.51 1awwA30 GLY 30 HA2 -0.04 0.04 0.40 -0.51 4.01 3.90 1awwA30 GLY 30 HA3 -0.02 0.12 0.69 -0.51 4.01 4.29 1awwA30 ASP 31 H -0.01 -0.03 -0.75 -0.55 8.40 7.07 1awwA30 ASP 31 HA -0.09 0.11 0.44 -0.75 4.63 4.33 1awwA30 ASP 31 HB2 -0.01 -0.11 -0.18 -0.04 2.71 2.37 1awwA30 ASP 31 HB3 -0.21 0.07 -0.05 -0.04 2.70 2.47 1awwA30 GLU 32 H -0.27 0.15 0.18 -0.55 8.60 8.12 1awwA30 GLU 32 HA -0.39 0.12 0.93 -0.75 4.29 4.19 1awwA30 GLU 32 HB2 -0.09 -0.07 0.04 -0.04 2.09 1.93 1awwA30 GLU 32 HB3 -0.08 0.11 0.05 -0.04 1.99 2.03 1awwA30 GLU 32 HG2 -0.06 0.20 -0.05 -0.04 2.34 2.39 1awwA30 GLU 32 HG3 -0.10 0.05 -0.59 -0.04 2.34 1.67 1awwA30 TYR 33 H 0.05 0.65 0.27 -0.55 8.29 8.71 1awwA30 TYR 33 HA 0.23 0.15 0.87 -0.75 4.56 5.06 1awwA30 TYR 33 HB2 0.16 -0.07 -0.18 -0.04 3.06 2.93 1awwA30 TYR 33 HB3 0.17 0.21 -0.06 -0.04 2.98 3.27 1awwA30 TYR 33 HD2 0.14 -0.00 -0.26 -0.04 7.15 6.98 1awwA30 TYR 33 HE2 0.11 0.10 -0.28 -0.04 6.85 6.73 1awwA30 PHE 34 H 0.45 0.80 0.29 -0.55 8.34 9.33 1awwA30 PHE 34 HA 0.03 0.11 0.99 -0.75 4.62 4.99 1awwA30 PHE 34 HB2 0.06 0.04 0.14 -0.04 3.15 3.34 1awwA30 PHE 34 HB3 0.01 0.08 0.03 -0.04 3.06 3.14 1awwA30 PHE 34 HD2 0.02 -0.06 -0.31 -0.04 7.28 6.89 1awwA30 PHE 34 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.24 1awwA30 PHE 34 HZ -0.00 0.00 -0.06 -0.04 7.32 7.22 1awwA30 ILE 35 H -0.11 0.31 0.25 -0.55 8.25 8.16 1awwA30 ILE 35 HA -0.11 -0.06 0.43 -0.75 4.18 3.68 1awwA30 ILE 35 HB -0.23 0.23 0.11 -0.04 1.89 1.96 1awwA30 ILE 35 HG12 -0.16 -0.07 -0.17 -0.04 1.49 1.05 1awwA30 ILE 35 HG13 -0.44 0.07 -0.19 -0.04 1.21 0.61 1awwA30 ILE 35 HG23 -0.50 -0.02 -0.11 -0.04 0.93 0.26 1awwA30 ILE 35 HD13 -0.51 -0.01 -0.16 -0.04 0.88 0.17 1awwA30 LEU 36 H -0.19 -0.08 0.12 -0.55 8.37 7.67 1awwA30 LEU 36 HA -0.04 0.20 0.86 -0.75 4.35 4.60 1awwA30 LEU 36 HB2 -0.02 0.08 0.01 -0.04 1.64 1.68 1awwA30 LEU 36 HB3 -0.06 -0.10 0.15 -0.04 1.64 1.59 1awwA30 LEU 36 HG -0.03 -0.03 0.05 -0.04 1.64 1.60 1awwA30 LEU 36 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1awwA30 LEU 36 HD23 -0.04 -0.02 -0.16 -0.04 0.89 0.63 1awwA30 GLU 37 H -0.18 0.03 0.24 -0.55 8.60 8.15 1awwA30 GLU 37 HA -0.13 0.12 0.41 -0.75 4.29 3.93 1awwA30 GLU 37 HB2 -0.05 0.13 -0.55 -0.04 2.09 1.58 1awwA30 GLU 37 HB3 -0.04 -0.03 -0.18 -0.04 1.99 1.71 1awwA30 GLU 37 HG2 -0.05 -0.18 0.16 -0.04 2.34 2.24 1awwA30 GLU 37 HG3 -0.04 0.12 0.13 -0.04 2.34 2.52 1awwA30 GLU 38 H -0.05 0.22 0.07 -0.55 8.60 8.29 1awwA30 GLU 38 HA 0.06 0.12 0.55 -0.75 4.29 4.26 1awwA30 GLU 38 HB2 0.12 -0.01 0.17 -0.04 2.09 2.33 1awwA30 GLU 38 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 1awwA30 GLU 38 HG2 0.03 0.02 0.07 -0.04 2.34 2.42 1awwA30 GLU 38 HG3 0.05 0.03 0.11 -0.04 2.34 2.49 1awwA30 SER 39 H 0.09 0.45 -0.08 -0.55 8.46 8.37 1awwA30 SER 39 HA 0.07 0.04 0.25 -0.75 4.49 4.10 1awwA30 SER 39 HB2 0.13 -0.13 0.03 -0.04 3.95 3.94 1awwA30 SER 39 HB3 0.14 0.07 -0.12 -0.04 3.93 3.98 1awwA30 ASN 40 H 0.30 0.30 -0.19 -0.55 8.53 8.39 1awwA30 ASN 40 HA 0.17 0.21 0.80 -0.75 4.76 5.19 1awwA30 ASN 40 HB2 0.28 -0.02 -0.20 -0.04 2.88 2.89 1awwA30 ASN 40 HB3 0.36 -0.09 0.15 -0.04 2.79 3.17 1awwA30 ASN 40 HD21 0.13 0.10 -0.02 -0.04 7.03 7.19 1awwA30 ASN 40 HD22 0.09 -0.02 0.02 -0.04 7.74 7.78 1awwA30 LEU 41 H 0.20 0.23 -0.24 -0.55 8.37 8.02 1awwA30 LEU 41 HA 0.27 -0.02 0.34 -0.75 4.35 4.18 1awwA30 LEU 41 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 1awwA30 LEU 41 HB3 0.12 -0.01 0.08 -0.04 1.64 1.79 1awwA30 LEU 41 HG 0.12 -0.11 -0.39 -0.04 1.64 1.22 1awwA30 LEU 41 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 1awwA30 LEU 41 HD23 0.09 0.03 0.02 -0.04 0.89 0.98 1awwA30 PRO 42 HA -0.30 -0.03 0.44 -0.51 4.44 4.04 1awwA30 PRO 42 HB2 -0.15 0.00 0.05 -0.04 2.28 2.14 1awwA30 PRO 42 HB3 -0.14 -0.02 0.16 -0.04 2.02 1.98 1awwA30 PRO 42 HG2 0.22 0.05 0.10 -0.04 2.03 2.35 1awwA30 PRO 42 HG3 0.06 -0.00 0.09 -0.04 2.03 2.13 1awwA30 PRO 42 HD2 0.13 0.11 -0.29 -0.04 3.68 3.59 1awwA30 PRO 42 HD3 0.04 0.04 0.12 -0.04 3.65 3.81 1awwA30 TRP 43 H 0.18 0.99 -0.32 -0.55 7.97 8.27 1awwA30 TRP 43 HA -0.19 0.09 0.76 -0.75 4.62 4.52 1awwA30 TRP 43 HB2 0.13 0.05 0.02 -0.04 3.23 3.39 1awwA30 TRP 43 HB3 0.29 -0.03 -0.01 -0.04 3.23 3.44 1awwA30 TRP 43 HD1 -0.00 0.06 -0.07 -0.04 7.22 7.16 1awwA30 TRP 43 HE1 -0.04 0.01 -0.05 -0.04 10.20 10.08 1awwA30 TRP 43 HE3 -0.05 -0.08 -0.27 -0.04 7.59 7.15 1awwA30 TRP 43 HZ2 -0.06 0.01 -0.01 -0.04 7.44 7.33 1awwA30 TRP 43 HZ3 -0.71 0.06 -0.02 -0.04 7.13 6.42 1awwA30 TRP 43 HH2 -0.22 0.03 0.00 -0.04 7.19 6.96 1awwA30 TRP 44 H 0.36 -0.01 0.18 -0.55 7.97 7.95 1awwA30 TRP 44 HA 0.03 0.11 0.92 -0.75 4.62 4.93 1awwA30 TRP 44 HB2 0.02 0.08 0.12 -0.04 3.23 3.41 1awwA30 TRP 44 HB3 -0.01 -0.20 0.16 -0.04 3.23 3.14 1awwA30 TRP 44 HD1 0.04 0.04 0.05 -0.04 7.22 7.31 1awwA30 TRP 44 HE1 -0.00 -0.03 -0.02 -0.04 10.20 10.11 1awwA30 TRP 44 HE3 -0.00 -0.09 -0.17 -0.04 7.59 7.29 1awwA30 TRP 44 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.33 1awwA30 TRP 44 HZ3 0.02 0.03 -0.19 -0.04 7.13 6.95 1awwA30 TRP 44 HH2 -0.01 0.06 -0.12 -0.04 7.19 7.09 1awwA30 ARG 45 H 0.10 0.14 0.13 -0.55 8.46 8.28 1awwA30 ARG 45 HA -0.25 0.59 0.89 -0.75 4.34 4.82 1awwA30 ARG 45 HB2 -0.08 -0.13 0.07 -0.04 1.90 1.71 1awwA30 ARG 45 HB3 -0.09 0.01 0.25 -0.04 1.80 1.93 1awwA30 ARG 45 HG2 -0.65 0.10 -0.04 -0.04 1.67 1.04 1awwA30 ARG 45 HG3 -0.16 -0.05 -0.01 -0.04 1.67 1.40 1awwA30 ARG 45 HD2 -0.19 0.02 0.11 -0.04 3.22 3.11 1awwA30 ARG 45 HD3 -0.39 0.03 0.06 -0.04 3.22 2.88 1awwA30 ALA 46 H 0.10 0.04 -0.16 -0.55 8.40 7.83 1awwA30 ALA 46 HA 0.04 0.19 0.72 -0.75 4.34 4.54 1awwA30 ALA 46 HB3 0.15 -0.02 -0.21 -0.04 1.41 1.29 1awwA30 ARG 47 H 0.17 0.70 0.31 -0.55 8.46 9.08 1awwA30 ARG 47 HA 0.09 0.36 0.89 -0.75 4.34 4.92 1awwA30 ARG 47 HB2 0.09 0.01 -0.00 -0.04 1.90 1.96 1awwA30 ARG 47 HB3 0.04 -0.08 -0.26 -0.04 1.80 1.46 1awwA30 ARG 47 HG2 0.03 -0.04 -0.64 -0.04 1.67 0.97 1awwA30 ARG 47 HG3 0.05 -0.06 -0.57 -0.04 1.67 1.04 1awwA30 ARG 47 HD2 0.04 0.04 -0.12 -0.04 3.22 3.14 1awwA30 ARG 47 HD3 0.02 0.00 -0.13 -0.04 3.22 3.08 1awwA30 ASP 48 H 0.11 0.33 0.14 -0.55 8.40 8.44 1awwA30 ASP 48 HA 0.40 0.21 0.73 -0.75 4.63 5.22 1awwA30 ASP 48 HB2 0.24 -0.03 0.19 -0.04 2.71 3.08 1awwA30 ASP 48 HB3 0.25 0.10 -0.04 -0.04 2.70 2.97 1awwA30 LYS 49 H 0.12 0.22 0.17 -0.55 8.42 8.37 1awwA30 LYS 49 HA -0.03 0.14 0.46 -0.75 4.32 4.13 1awwA30 LYS 49 HB2 0.04 -0.01 0.18 -0.04 1.87 2.04 1awwA30 LYS 49 HB3 0.01 0.04 0.00 -0.04 1.79 1.81 1awwA30 LYS 49 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1awwA30 LYS 49 HG3 -0.01 0.02 0.10 -0.04 1.46 1.53 1awwA30 LYS 49 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 1awwA30 LYS 49 HD3 0.05 -0.07 -0.05 -0.04 1.68 1.56 1awwA30 LYS 49 HE2 -0.02 0.03 0.11 -0.04 2.99 3.06 1awwA30 LYS 49 HE3 -0.00 -0.03 0.06 -0.04 2.99 2.97 1awwA30 ASN 50 H 0.05 0.00 -0.35 -0.55 8.53 7.68 1awwA30 ASN 50 HA 0.00 0.18 0.54 -0.75 4.76 4.73 1awwA30 ASN 50 HB2 0.04 -0.06 0.04 -0.04 2.88 2.85 1awwA30 ASN 50 HB3 0.02 0.06 0.12 -0.04 2.79 2.95 1awwA30 ASN 50 HD21 0.05 0.06 -0.02 -0.04 7.03 7.08 1awwA30 ASN 50 HD22 0.06 -0.15 0.04 -0.04 7.74 7.65 1awwA30 GLY 51 H -0.03 0.30 -0.64 -0.55 8.43 7.51 1awwA30 GLY 51 HA2 -0.06 0.04 0.21 -0.51 4.01 3.69 1awwA30 GLY 51 HA3 -0.04 0.07 0.33 -0.51 4.01 3.86 1awwA30 GLN 52 H 0.03 -0.09 -0.43 -0.55 8.47 7.43 1awwA30 GLN 52 HA 0.02 0.19 0.86 -0.75 4.36 4.68 1awwA30 GLN 52 HB2 0.04 -0.18 -0.00 -0.04 2.15 1.96 1awwA30 GLN 52 HB3 0.04 0.11 -0.05 -0.04 2.02 2.08 1awwA30 GLN 52 HG2 0.02 0.06 -0.03 -0.04 2.40 2.40 1awwA30 GLN 52 HG3 0.02 0.14 -0.16 -0.04 2.39 2.34 1awwA30 GLN 52 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1awwA30 GLN 52 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1awwA30 GLU 53 H 0.02 0.15 0.11 -0.55 8.60 8.34 1awwA30 GLU 53 HA 0.04 0.17 0.42 -0.75 4.29 4.17 1awwA30 GLU 53 HB2 -0.00 0.06 -0.11 -0.04 2.09 2.00 1awwA30 GLU 53 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.87 1awwA30 GLU 53 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1awwA30 GLU 53 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32 1awwA30 GLY 54 H 0.02 0.36 -0.00 -0.55 8.43 8.26 1awwA30 GLY 54 HA2 0.13 0.13 0.57 -0.51 4.01 4.32 1awwA30 GLY 54 HA3 0.12 -0.04 0.28 -0.51 4.01 3.86 1awwA30 TYR 55 H 0.26 0.06 0.23 -0.55 8.29 8.29 1awwA30 TYR 55 HA 0.19 0.49 0.98 -0.75 4.56 5.47 1awwA30 TYR 55 HB2 0.10 -0.12 -0.13 -0.04 3.06 2.86 1awwA30 TYR 55 HB3 0.20 -0.04 -0.04 -0.04 2.98 3.06 1awwA30 TYR 55 HD2 0.10 -0.03 -0.26 -0.04 7.15 6.92 1awwA30 TYR 55 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 1awwA30 ILE 56 H 0.30 0.10 0.08 -0.55 8.25 8.18 1awwA30 ILE 56 HA 0.00 0.30 0.86 -0.75 4.18 4.58 1awwA30 ILE 56 HB 0.37 -0.06 -0.02 -0.04 1.89 2.14 1awwA30 ILE 56 HG12 0.20 -0.29 -0.27 -0.04 1.49 1.09 1awwA30 ILE 56 HG13 0.16 0.05 -0.24 -0.04 1.21 1.14 1awwA30 ILE 56 HG23 -0.04 0.05 -0.22 -0.04 0.93 0.68 1awwA30 ILE 56 HD13 -0.04 0.09 -0.47 -0.04 0.88 0.43 1awwA30 PRO 57 HA -1.25 0.28 0.71 -0.51 4.44 3.68 1awwA30 PRO 57 HB2 -0.50 -0.22 0.21 -0.04 2.28 1.73 1awwA30 PRO 57 HB3 -1.86 0.08 0.18 -0.04 2.02 0.38 1awwA30 PRO 57 HG2 -1.11 0.04 0.13 -0.04 2.03 1.05 1awwA30 PRO 57 HG3 -1.33 0.07 0.10 -0.04 2.03 0.83 1awwA30 PRO 57 HD2 -0.40 0.13 0.19 -0.04 3.68 3.56 1awwA30 PRO 57 HD3 -0.30 0.20 0.12 -0.04 3.65 3.64 1awwA30 SER 58 H -0.95 0.63 0.17 -0.55 8.46 7.77 1awwA30 SER 58 HA -2.04 0.00 0.25 -0.75 4.49 1.95 1awwA30 SER 58 HB2 -1.09 0.23 0.07 -0.04 3.95 3.12 1awwA30 SER 58 HB3 -0.57 -0.10 0.13 -0.04 3.93 3.35 1awwA30 ASN 59 H -0.49 0.03 -0.41 -0.55 8.53 7.12 1awwA30 ASN 59 HA -0.20 0.13 0.54 -0.75 4.76 4.47 1awwA30 ASN 59 HB2 -0.18 0.01 0.04 -0.04 2.88 2.71 1awwA30 ASN 59 HB3 -0.24 -0.03 0.08 -0.04 2.79 2.56 1awwA30 ASN 59 HD21 -0.07 -0.02 -0.04 -0.04 7.03 6.87 1awwA30 ASN 59 HD22 -0.34 0.03 -0.26 -0.04 7.74 7.13 1awwA30 TYR 60 H -0.14 0.07 -0.07 -0.55 8.29 7.61 1awwA30 TYR 60 HA -0.01 -0.02 0.40 -0.75 4.56 4.18 1awwA30 TYR 60 HB2 -0.38 0.09 0.22 -0.04 3.06 2.94 1awwA30 TYR 60 HB3 -0.13 -0.04 0.05 -0.04 2.98 2.82 1awwA30 TYR 60 HD2 -0.15 -0.05 0.03 -0.04 7.15 6.95 1awwA30 TYR 60 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 1awwA30 VAL 61 H -0.17 0.28 -0.64 -0.55 8.24 7.16 1awwA30 VAL 61 HA 0.09 0.08 0.86 -0.75 4.13 4.41 1awwA30 VAL 61 HB 0.30 0.08 0.00 -0.04 2.12 2.46 1awwA30 VAL 61 HG13 0.14 -0.06 -0.22 -0.04 0.97 0.79 1awwA30 VAL 61 HG23 -0.12 0.03 -0.24 -0.04 0.95 0.58 1awwA30 THR 62 H 0.12 0.20 -0.02 -0.55 8.28 8.03 1awwA30 THR 62 HA 0.11 0.24 0.79 -0.75 4.39 4.77 1awwA30 THR 62 HB 0.01 0.07 -0.17 -0.04 4.32 4.19 1awwA30 THR 62 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 1awwA30 GLU 63 H 0.04 0.21 0.19 -0.55 8.60 8.49 1awwA30 GLU 63 HA 0.04 0.19 0.69 -0.75 4.29 4.45 1awwA30 GLU 63 HB2 0.01 0.24 0.23 -0.04 2.09 2.53 1awwA30 GLU 63 HB3 -0.01 -0.11 0.11 -0.04 1.99 1.95 1awwA30 GLU 63 HG2 0.02 0.03 0.04 -0.04 2.34 2.40 1awwA30 GLU 63 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 1awwA30 ALA 64 H -0.03 0.36 -0.17 -0.55 8.40 8.01 1awwA30 ALA 64 HA -0.03 0.05 -0.18 -0.75 4.34 3.43 1awwA30 ALA 64 HB3 -0.10 0.00 -0.10 -0.04 1.41 1.17 1awwA30 GLU 65 H -0.02 -0.04 -0.60 -0.55 8.60 7.38 1awwA30 GLU 65 HA -0.02 0.16 0.74 -0.75 4.29 4.42 1awwA30 GLU 65 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.95 1awwA30 GLU 65 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.89 1awwA30 GLU 65 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.24 1awwA30 GLU 65 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 1awwA30 ASP 66 H -0.02 0.08 0.06 -0.55 8.40 7.98 1awwA30 ASP 66 HA -0.01 -0.03 0.37 -0.75 4.63 4.21 1awwA30 ASP 66 HB2 -0.01 -0.08 -0.24 -0.04 2.71 2.34 1awwA30 ASP 66 HB3 -0.01 0.13 0.17 -0.04 2.70 2.95 1awwA30 SER 67 H -0.02 0.12 -0.02 -0.55 8.46 8.00 1awwA30 SER 67 HA -0.02 0.27 0.65 -0.75 4.49 4.63 1awwA30 SER 67 HB2 -0.04 0.05 -0.00 -0.04 3.95 3.92 1awwA30 SER 67 HB3 -0.02 0.09 -0.25 -0.04 3.93 3.70