============================================================================= 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 63.853 -8.537 0.241 -99.200 -91.000 TYR 17 0.840 53.370 -7.678 4.335 -99.200 -91.000 TYR 33 0.840 54.069 -2.033 -3.251 -99.200 -91.000 PHE 34 1.000 50.087 5.530 -6.618 -99.200 -91.000 TRP 43 1.040 55.700 -3.387 10.244 -99.200 -91.000 TRP6 43 1.020 55.572 -5.279 8.782 -99.200 -91.000 TRP 44 1.040 55.925 3.161 5.986 -99.200 -91.000 TRP6 44 1.020 57.219 3.278 3.979 -99.200 -91.000 TYR 55 0.840 48.758 -2.454 8.559 -99.200 -91.000 TYR 60 0.840 59.647 -7.248 3.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA19 GLY 1 HA2 -0.01 -0.08 0.24 -0.51 4.01 3.65 1awwA19 GLY 1 HA3 -0.00 -0.03 0.16 -0.51 4.01 3.62 1awwA19 SER 2 H -0.01 0.17 0.15 -0.55 8.46 8.22 1awwA19 SER 2 HA -0.01 0.16 0.68 -0.75 4.49 4.56 1awwA19 SER 2 HB2 -0.02 0.07 -0.29 -0.04 3.95 3.66 1awwA19 SER 2 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.82 1awwA19 MET 3 H -0.02 0.15 0.11 -0.55 8.47 8.18 1awwA19 MET 3 HA -0.01 0.14 0.60 -0.75 4.52 4.50 1awwA19 MET 3 HB2 -0.01 -0.00 -0.37 -0.04 2.15 1.73 1awwA19 MET 3 HB3 -0.01 -0.01 0.11 -0.04 2.03 2.08 1awwA19 MET 3 HG2 -0.01 0.06 0.15 -0.04 2.63 2.79 1awwA19 MET 3 HG3 -0.01 -0.01 0.02 -0.04 2.56 2.52 1awwA19 MET 3 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.08 1awwA19 SER 4 H -0.02 0.22 0.11 -0.55 8.46 8.23 1awwA19 SER 4 HA -0.01 0.09 0.54 -0.75 4.49 4.35 1awwA19 SER 4 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.89 1awwA19 SER 4 HB3 -0.01 0.20 -0.12 -0.04 3.93 3.96 1awwA19 THR 5 H -0.02 0.16 0.03 -0.55 8.28 7.91 1awwA19 THR 5 HA -0.03 0.24 0.81 -0.75 4.39 4.66 1awwA19 THR 5 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 1awwA19 THR 5 HG23 -0.02 0.01 0.05 -0.04 1.22 1.23 1awwA19 SER 6 H -0.02 0.14 -0.15 -0.55 8.46 7.88 1awwA19 SER 6 HA -0.02 0.17 0.82 -0.75 4.49 4.71 1awwA19 SER 6 HB2 -0.01 -0.07 0.00 -0.04 3.95 3.82 1awwA19 SER 6 HB3 -0.02 0.06 -0.06 -0.04 3.93 3.88 1awwA19 GLU 7 H -0.02 0.11 0.11 -0.55 8.60 8.25 1awwA19 GLU 7 HA -0.03 -0.00 0.35 -0.75 4.29 3.86 1awwA19 GLU 7 HB2 -0.03 0.20 -0.17 -0.04 2.09 2.05 1awwA19 GLU 7 HB3 -0.02 0.01 0.16 -0.04 1.99 2.10 1awwA19 GLU 7 HG2 -0.02 0.01 0.05 -0.04 2.34 2.33 1awwA19 GLU 7 HG3 -0.02 -0.09 -0.15 -0.04 2.34 2.04 1awwA19 LEU 8 H -0.04 0.14 -0.03 -0.55 8.37 7.89 1awwA19 LEU 8 HA -0.07 0.15 0.47 -0.75 4.35 4.14 1awwA19 LEU 8 HB2 -0.06 0.21 -0.75 -0.04 1.64 0.99 1awwA19 LEU 8 HB3 -0.05 0.02 -0.15 -0.04 1.64 1.42 1awwA19 LEU 8 HG -0.14 -0.05 0.13 -0.04 1.64 1.54 1awwA19 LEU 8 HD13 -0.14 0.06 0.01 -0.04 0.93 0.81 1awwA19 LEU 8 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1awwA19 LYS 9 H -0.05 0.20 0.13 -0.55 8.42 8.14 1awwA19 LYS 9 HA 0.05 0.27 0.46 -0.75 4.32 4.35 1awwA19 LYS 9 HB2 0.02 -0.03 -0.17 -0.04 1.87 1.64 1awwA19 LYS 9 HB3 0.00 0.16 0.12 -0.04 1.79 2.03 1awwA19 LYS 9 HG2 0.23 -0.02 0.19 -0.04 1.46 1.82 1awwA19 LYS 9 HG3 0.19 0.04 0.17 -0.04 1.46 1.82 1awwA19 LYS 9 HD2 0.05 0.00 0.02 -0.04 1.69 1.72 1awwA19 LYS 9 HD3 0.09 -0.02 0.03 -0.04 1.68 1.74 1awwA19 LYS 9 HE2 0.11 0.02 0.04 -0.04 2.99 3.12 1awwA19 LYS 9 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1awwA19 LYS 10 H -0.06 0.13 -0.40 -0.55 8.42 7.53 1awwA19 LYS 10 HA -0.21 0.21 0.48 -0.75 4.32 4.05 1awwA19 LYS 10 HB2 -0.33 -0.06 0.17 -0.04 1.87 1.61 1awwA19 LYS 10 HB3 -0.53 0.27 0.10 -0.04 1.79 1.58 1awwA19 LYS 10 HG2 -0.11 0.11 -0.28 -0.04 1.46 1.14 1awwA19 LYS 10 HG3 -0.12 -0.19 -0.23 -0.04 1.46 0.88 1awwA19 LYS 10 HD2 -0.09 -0.11 -0.09 -0.04 1.69 1.36 1awwA19 LYS 10 HD3 -0.20 0.01 -0.09 -0.04 1.68 1.36 1awwA19 LYS 10 HE2 -0.12 0.04 -0.16 -0.04 2.99 2.71 1awwA19 LYS 10 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.92 1awwA19 VAL 11 H -0.06 0.31 0.23 -0.55 8.24 8.18 1awwA19 VAL 11 HA 0.05 -0.04 0.66 -0.75 4.13 4.04 1awwA19 VAL 11 HB 0.28 0.10 -0.01 -0.04 2.12 2.44 1awwA19 VAL 11 HG13 0.28 -0.05 -0.03 -0.04 0.97 1.13 1awwA19 VAL 11 HG23 0.40 -0.07 -0.39 -0.04 0.95 0.85 1awwA19 VAL 12 H 0.04 0.27 -0.60 -0.55 8.24 7.40 1awwA19 VAL 12 HA -0.14 0.10 0.65 -0.75 4.13 3.98 1awwA19 VAL 12 HB -0.03 0.14 -0.29 -0.04 2.12 1.91 1awwA19 VAL 12 HG13 -0.06 -0.02 -0.16 -0.04 0.97 0.68 1awwA19 VAL 12 HG23 -0.08 -0.06 -0.15 -0.04 0.95 0.62 1awwA19 ALA 13 H -0.08 0.21 0.12 -0.55 8.40 8.10 1awwA19 ALA 13 HA 0.17 0.16 0.87 -0.75 4.34 4.78 1awwA19 ALA 13 HB3 0.14 -0.07 -0.02 -0.04 1.41 1.42 1awwA19 LEU 14 H -0.09 0.47 0.29 -0.55 8.37 8.49 1awwA19 LEU 14 HA -0.37 0.10 0.90 -0.75 4.35 4.23 1awwA19 LEU 14 HB2 -0.46 0.08 0.22 -0.04 1.64 1.43 1awwA19 LEU 14 HB3 -0.84 -0.09 0.08 -0.04 1.64 0.75 1awwA19 LEU 14 HG -0.14 -0.10 -0.30 -0.04 1.64 1.06 1awwA19 LEU 14 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.56 1awwA19 LEU 14 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 1awwA19 TYR 15 H -0.16 0.12 0.15 -0.55 8.29 7.85 1awwA19 TYR 15 HA -0.09 0.16 0.75 -0.75 4.56 4.63 1awwA19 TYR 15 HB2 -1.08 -0.01 -0.02 -0.04 3.06 1.91 1awwA19 TYR 15 HB3 -0.23 -0.01 0.13 -0.04 2.98 2.83 1awwA19 TYR 15 HD2 -0.57 -0.05 0.01 -0.04 7.15 6.50 1awwA19 TYR 15 HE2 -0.17 -0.01 -0.03 -0.04 6.85 6.61 1awwA19 ASP 16 H 0.22 0.16 0.14 -0.55 8.40 8.37 1awwA19 ASP 16 HA 0.21 0.05 0.45 -0.75 4.63 4.58 1awwA19 ASP 16 HB2 0.15 0.02 0.14 -0.04 2.71 2.98 1awwA19 ASP 16 HB3 0.15 0.02 0.00 -0.04 2.70 2.84 1awwA19 TYR 17 H 0.22 0.22 -0.15 -0.55 8.29 8.03 1awwA19 TYR 17 HA 0.12 0.09 0.47 -0.75 4.56 4.49 1awwA19 TYR 17 HB2 0.19 0.13 -0.21 -0.04 3.06 3.13 1awwA19 TYR 17 HB3 0.12 -0.08 -0.09 -0.04 2.98 2.90 1awwA19 TYR 17 HD2 0.03 0.01 0.03 -0.04 7.15 7.19 1awwA19 TYR 17 HE2 0.12 0.04 -0.06 -0.04 6.85 6.91 1awwA19 MET 18 H 0.07 0.04 0.04 -0.55 8.47 8.08 1awwA19 MET 18 HA -0.08 0.04 0.42 -0.75 4.52 4.14 1awwA19 MET 18 HB2 -0.02 0.09 0.07 -0.04 2.15 2.25 1awwA19 MET 18 HB3 0.02 -0.06 0.11 -0.04 2.03 2.06 1awwA19 MET 18 HG2 0.04 -0.11 0.04 -0.04 2.63 2.56 1awwA19 MET 18 HG3 -0.02 0.08 -0.19 -0.04 2.56 2.40 1awwA19 MET 18 HE3 0.00 0.04 -0.05 -0.04 2.10 2.05 1awwA19 PRO 19 HA -0.25 -0.03 0.22 -0.51 4.44 3.88 1awwA19 PRO 19 HB2 -0.07 0.00 -0.27 -0.04 2.28 1.90 1awwA19 PRO 19 HB3 -0.09 0.30 -0.14 -0.04 2.02 2.05 1awwA19 PRO 19 HG2 -0.04 0.03 -0.06 -0.04 2.03 1.92 1awwA19 PRO 19 HG3 -0.06 0.05 -0.13 -0.04 2.03 1.85 1awwA19 PRO 19 HD2 -0.05 0.08 0.12 -0.04 3.68 3.79 1awwA19 PRO 19 HD3 -0.09 0.09 0.08 -0.04 3.65 3.69 1awwA19 MET 20 H -0.11 -0.14 0.12 -0.55 8.47 7.79 1awwA19 MET 20 HA -0.05 0.26 0.81 -0.75 4.52 4.79 1awwA19 MET 20 HB2 -0.08 -0.16 0.12 -0.04 2.15 1.99 1awwA19 MET 20 HB3 -0.05 0.04 0.03 -0.04 2.03 2.01 1awwA19 MET 20 HG2 -0.03 0.18 -0.31 -0.04 2.63 2.43 1awwA19 MET 20 HG3 -0.05 -0.04 -0.06 -0.04 2.56 2.37 1awwA19 MET 20 HE3 0.07 0.00 -0.02 -0.04 2.10 2.11 1awwA19 ASN 21 H -0.07 -0.22 0.14 -0.55 8.53 7.83 1awwA19 ASN 21 HA -0.04 0.29 0.89 -0.75 4.76 5.15 1awwA19 ASN 21 HB2 -0.07 -0.16 0.16 -0.04 2.88 2.76 1awwA19 ASN 21 HB3 -0.05 0.05 0.04 -0.04 2.79 2.78 1awwA19 ASN 21 HD21 -0.07 -0.10 -0.12 -0.04 7.03 6.70 1awwA19 ASN 21 HD22 -0.05 0.06 -0.07 -0.04 7.74 7.63 1awwA19 ALA 22 H -0.06 -0.18 0.21 -0.55 8.40 7.83 1awwA19 ALA 22 HA -0.01 0.18 0.48 -0.75 4.34 4.23 1awwA19 ALA 22 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 1awwA19 ASN 23 H -0.04 -0.03 0.20 -0.55 8.53 8.11 1awwA19 ASN 23 HA 0.14 0.14 0.42 -0.75 4.76 4.71 1awwA19 ASN 23 HB2 -0.16 -0.15 0.24 -0.04 2.88 2.77 1awwA19 ASN 23 HB3 -0.33 0.04 -0.02 -0.04 2.79 2.44 1awwA19 ASN 23 HD21 0.02 -0.11 0.02 -0.04 7.03 6.92 1awwA19 ASN 23 HD22 0.05 0.06 -0.00 -0.04 7.74 7.80 1awwA19 ASP 24 H -0.10 -0.13 0.05 -0.55 8.40 7.67 1awwA19 ASP 24 HA 0.14 -0.05 0.45 -0.75 4.63 4.42 1awwA19 ASP 24 HB2 -0.16 -0.36 0.15 -0.04 2.71 2.29 1awwA19 ASP 24 HB3 -0.47 0.33 -0.03 -0.04 2.70 2.49 1awwA19 LEU 25 H 0.06 0.24 0.32 -0.55 8.37 8.44 1awwA19 LEU 25 HA -0.00 0.20 0.62 -0.75 4.35 4.41 1awwA19 LEU 25 HB2 0.07 -0.17 -0.13 -0.04 1.64 1.37 1awwA19 LEU 25 HB3 0.01 0.22 -0.05 -0.04 1.64 1.78 1awwA19 LEU 25 HG -0.03 -0.00 -0.31 -0.04 1.64 1.26 1awwA19 LEU 25 HD13 0.05 -0.01 -0.18 -0.04 0.93 0.74 1awwA19 LEU 25 HD23 -0.09 0.06 -0.43 -0.04 0.89 0.39 1awwA19 GLN 26 H -0.01 0.11 0.02 -0.55 8.47 8.05 1awwA19 GLN 26 HA -0.06 0.10 0.53 -0.75 4.36 4.17 1awwA19 GLN 26 HB2 0.04 -0.07 0.21 -0.04 2.15 2.29 1awwA19 GLN 26 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1awwA19 GLN 26 HG2 -0.02 0.03 0.02 -0.04 2.40 2.38 1awwA19 GLN 26 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.34 1awwA19 GLN 26 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1awwA19 GLN 26 HE22 0.02 -0.00 0.00 -0.04 7.69 7.66 1awwA19 LEU 27 H -0.01 0.49 -0.01 -0.55 8.37 8.30 1awwA19 LEU 27 HA 0.23 0.12 0.40 -0.75 4.35 4.36 1awwA19 LEU 27 HB2 0.22 0.09 0.02 -0.04 1.64 1.93 1awwA19 LEU 27 HB3 0.27 -0.02 -0.00 -0.04 1.64 1.84 1awwA19 LEU 27 HG -0.91 0.01 -0.23 -0.04 1.64 0.47 1awwA19 LEU 27 HD13 0.02 0.04 -0.08 -0.04 0.93 0.88 1awwA19 LEU 27 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1awwA19 ARG 28 H 0.40 0.23 -0.01 -0.55 8.46 8.52 1awwA19 ARG 28 HA 0.15 -0.10 0.36 -0.75 4.34 3.99 1awwA19 ARG 28 HB2 0.12 0.25 -0.17 -0.04 1.90 2.06 1awwA19 ARG 28 HB3 0.12 -0.05 -0.15 -0.04 1.80 1.68 1awwA19 ARG 28 HG2 0.05 0.16 -0.24 -0.04 1.67 1.61 1awwA19 ARG 28 HG3 0.07 -0.08 0.03 -0.04 1.67 1.66 1awwA19 ARG 28 HD2 0.06 0.02 -0.06 -0.04 3.22 3.20 1awwA19 ARG 28 HD3 0.04 -0.01 -0.08 -0.04 3.22 3.14 1awwA19 LYS 29 H 0.09 0.03 -0.25 -0.55 8.42 7.73 1awwA19 LYS 29 HA -0.03 -0.01 -0.15 -0.75 4.32 3.37 1awwA19 LYS 29 HB2 -0.01 -0.14 -0.22 -0.04 1.87 1.46 1awwA19 LYS 29 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 1awwA19 LYS 29 HG2 -0.09 -0.02 -0.24 -0.04 1.46 1.07 1awwA19 LYS 29 HG3 -0.22 0.04 -0.17 -0.04 1.46 1.07 1awwA19 LYS 29 HD2 -0.08 -0.00 0.12 -0.04 1.69 1.69 1awwA19 LYS 29 HD3 -0.03 -0.10 -0.01 -0.04 1.68 1.50 1awwA19 LYS 29 HE2 -0.16 -0.05 0.05 -0.04 2.99 2.78 1awwA19 LYS 29 HE3 -0.39 0.15 0.16 -0.04 2.99 2.87 1awwA19 GLY 30 H -0.07 0.60 0.19 -0.55 8.43 8.60 1awwA19 GLY 30 HA2 -0.07 -0.01 0.42 -0.51 4.01 3.85 1awwA19 GLY 30 HA3 -0.04 0.11 0.68 -0.51 4.01 4.25 1awwA19 ASP 31 H -0.03 0.39 -0.52 -0.55 8.40 7.70 1awwA19 ASP 31 HA -0.12 0.06 0.57 -0.75 4.63 4.39 1awwA19 ASP 31 HB2 0.01 0.20 0.05 -0.04 2.71 2.92 1awwA19 ASP 31 HB3 -0.18 0.03 -0.02 -0.04 2.70 2.49 1awwA19 GLU 32 H -0.30 0.10 0.21 -0.55 8.60 8.07 1awwA19 GLU 32 HA -0.55 0.18 1.03 -0.75 4.29 4.19 1awwA19 GLU 32 HB2 -0.20 0.00 0.11 -0.04 2.09 1.96 1awwA19 GLU 32 HB3 -0.20 -0.02 0.10 -0.04 1.99 1.84 1awwA19 GLU 32 HG2 -0.12 -0.22 -0.01 -0.04 2.34 1.95 1awwA19 GLU 32 HG3 -0.18 0.06 -0.49 -0.04 2.34 1.69 1awwA19 TYR 33 H -0.13 0.46 0.37 -0.55 8.29 8.44 1awwA19 TYR 33 HA 0.14 0.11 0.81 -0.75 4.56 4.87 1awwA19 TYR 33 HB2 0.12 -0.07 -0.15 -0.04 3.06 2.91 1awwA19 TYR 33 HB3 0.16 0.21 0.08 -0.04 2.98 3.38 1awwA19 TYR 33 HD2 0.11 -0.04 -0.20 -0.04 7.15 6.98 1awwA19 TYR 33 HE2 0.08 0.03 -0.23 -0.04 6.85 6.69 1awwA19 PHE 34 H 0.42 0.71 0.28 -0.55 8.34 9.20 1awwA19 PHE 34 HA 0.08 0.28 0.73 -0.75 4.62 4.96 1awwA19 PHE 34 HB2 0.09 0.02 0.07 -0.04 3.15 3.29 1awwA19 PHE 34 HB3 0.06 -0.01 -0.04 -0.04 3.06 3.03 1awwA19 PHE 34 HD2 0.05 -0.01 -0.13 -0.04 7.28 7.15 1awwA19 PHE 34 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.29 1awwA19 PHE 34 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1awwA19 ILE 35 H 0.07 0.08 -0.41 -0.55 8.25 7.44 1awwA19 ILE 35 HA 0.12 0.08 0.73 -0.75 4.18 4.35 1awwA19 ILE 35 HB -0.06 -0.19 0.09 -0.04 1.89 1.69 1awwA19 ILE 35 HG12 0.09 -0.14 -0.38 -0.04 1.49 1.01 1awwA19 ILE 35 HG13 -0.04 0.15 -0.17 -0.04 1.21 1.11 1awwA19 ILE 35 HG23 -0.28 0.04 -0.19 -0.04 0.93 0.45 1awwA19 ILE 35 HD13 0.41 0.02 -0.25 -0.04 0.88 1.03 1awwA19 LEU 36 H 0.03 0.13 0.20 -0.55 8.37 8.19 1awwA19 LEU 36 HA 0.01 0.18 0.87 -0.75 4.35 4.66 1awwA19 LEU 36 HB2 0.02 0.23 0.24 -0.04 1.64 2.10 1awwA19 LEU 36 HB3 0.01 -0.02 0.06 -0.04 1.64 1.66 1awwA19 LEU 36 HG 0.05 0.05 -0.13 -0.04 1.64 1.57 1awwA19 LEU 36 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 1awwA19 LEU 36 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1awwA19 GLU 37 H -0.04 0.08 0.23 -0.55 8.60 8.33 1awwA19 GLU 37 HA -0.13 0.16 0.48 -0.75 4.29 4.05 1awwA19 GLU 37 HB2 -0.04 -0.08 0.14 -0.04 2.09 2.07 1awwA19 GLU 37 HB3 -0.04 0.24 -0.13 -0.04 1.99 2.02 1awwA19 GLU 37 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 1awwA19 GLU 37 HG3 -0.01 -0.10 -0.14 -0.04 2.34 2.05 1awwA19 GLU 38 H -0.15 0.22 0.15 -0.55 8.60 8.28 1awwA19 GLU 38 HA -0.19 0.07 0.93 -0.75 4.29 4.35 1awwA19 GLU 38 HB2 -0.52 0.09 0.13 -0.04 2.09 1.75 1awwA19 GLU 38 HB3 -1.15 -0.05 -0.09 -0.04 1.99 0.66 1awwA19 GLU 38 HG2 -0.23 -0.12 0.04 -0.04 2.34 1.99 1awwA19 GLU 38 HG3 -0.08 0.28 -0.11 -0.04 2.34 2.39 1awwA19 SER 39 H 0.01 -0.08 -0.02 -0.55 8.46 7.82 1awwA19 SER 39 HA 0.05 0.01 0.33 -0.75 4.49 4.12 1awwA19 SER 39 HB2 0.22 0.44 -0.37 -0.04 3.95 4.20 1awwA19 SER 39 HB3 0.14 -0.16 0.15 -0.04 3.93 4.01 1awwA19 ASN 40 H 0.09 0.09 0.11 -0.55 8.53 8.28 1awwA19 ASN 40 HA 0.07 0.18 0.68 -0.75 4.76 4.94 1awwA19 ASN 40 HB2 0.05 -0.05 0.11 -0.04 2.88 2.95 1awwA19 ASN 40 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 1awwA19 ASN 40 HD21 0.06 0.04 0.14 -0.04 7.03 7.23 1awwA19 ASN 40 HD22 0.04 -0.01 0.05 -0.04 7.74 7.79 1awwA19 LEU 41 H 0.19 0.52 -0.46 -0.55 8.37 8.08 1awwA19 LEU 41 HA 0.15 0.11 0.55 -0.75 4.35 4.40 1awwA19 LEU 41 HB2 0.27 -0.07 0.11 -0.04 1.64 1.91 1awwA19 LEU 41 HB3 0.16 0.13 -0.17 -0.04 1.64 1.71 1awwA19 LEU 41 HG 0.30 0.28 -0.05 -0.04 1.64 2.13 1awwA19 LEU 41 HD13 0.32 -0.03 -0.04 -0.04 0.93 1.14 1awwA19 LEU 41 HD23 0.15 -0.07 -0.14 -0.04 0.89 0.78 1awwA19 PRO 42 HA 0.09 0.11 0.40 -0.51 4.44 4.52 1awwA19 PRO 42 HB2 -0.55 -0.07 0.05 -0.04 2.28 1.67 1awwA19 PRO 42 HB3 -0.17 0.03 0.17 -0.04 2.02 2.01 1awwA19 PRO 42 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 1awwA19 PRO 42 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 1awwA19 PRO 42 HD2 0.21 0.11 0.24 -0.04 3.68 4.20 1awwA19 PRO 42 HD3 0.11 0.18 0.19 -0.04 3.65 4.08 1awwA19 TRP 43 H 0.34 0.04 -0.40 -0.55 7.97 7.40 1awwA19 TRP 43 HA -0.26 -0.04 0.39 -0.75 4.62 3.96 1awwA19 TRP 43 HB2 0.12 0.01 0.04 -0.04 3.23 3.36 1awwA19 TRP 43 HB3 0.22 0.02 -0.04 -0.04 3.23 3.39 1awwA19 TRP 43 HD1 -0.01 0.00 0.01 -0.04 7.22 7.18 1awwA19 TRP 43 HE1 -0.09 0.03 -0.00 -0.04 10.20 10.10 1awwA19 TRP 43 HE3 -0.06 -0.02 -0.13 -0.04 7.59 7.34 1awwA19 TRP 43 HZ2 -0.22 0.02 -0.01 -0.04 7.44 7.19 1awwA19 TRP 43 HZ3 -1.09 0.06 -0.04 -0.04 7.13 6.02 1awwA19 TRP 43 HH2 -0.56 0.04 -0.01 -0.04 7.19 6.62 1awwA19 TRP 44 H -0.05 0.28 0.17 -0.55 7.97 7.83 1awwA19 TRP 44 HA 0.01 0.15 0.64 -0.75 4.62 4.67 1awwA19 TRP 44 HB2 0.01 -0.06 0.14 -0.04 3.23 3.28 1awwA19 TRP 44 HB3 -0.00 0.10 0.32 -0.04 3.23 3.61 1awwA19 TRP 44 HD1 0.03 0.32 -0.48 -0.04 7.22 7.05 1awwA19 TRP 44 HE1 -0.02 -0.05 0.04 -0.04 10.20 10.13 1awwA19 TRP 44 HE3 0.01 -0.10 -0.08 -0.04 7.59 7.38 1awwA19 TRP 44 HZ2 -0.03 -0.03 0.04 -0.04 7.44 7.38 1awwA19 TRP 44 HZ3 0.03 -0.02 -0.14 -0.04 7.13 6.95 1awwA19 TRP 44 HH2 -0.01 0.07 -0.05 -0.04 7.19 7.16 1awwA19 ARG 45 H 0.18 0.36 0.11 -0.55 8.46 8.56 1awwA19 ARG 45 HA -0.15 0.50 0.98 -0.75 4.34 4.92 1awwA19 ARG 45 HB2 -0.08 -0.06 -0.12 -0.04 1.90 1.59 1awwA19 ARG 45 HB3 -0.02 -0.07 0.24 -0.04 1.80 1.91 1awwA19 ARG 45 HG2 -0.08 0.02 0.01 -0.04 1.67 1.58 1awwA19 ARG 45 HG3 -0.34 0.04 -0.04 -0.04 1.67 1.30 1awwA19 ARG 45 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.04 1awwA19 ARG 45 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1awwA19 ALA 46 H 0.12 0.17 -0.02 -0.55 8.40 8.12 1awwA19 ALA 46 HA 0.12 0.07 0.99 -0.75 4.34 4.78 1awwA19 ALA 46 HB3 0.23 -0.04 -0.00 -0.04 1.41 1.55 1awwA19 ARG 47 H 0.21 0.51 0.36 -0.55 8.46 8.98 1awwA19 ARG 47 HA 0.10 0.25 1.11 -0.75 4.34 5.05 1awwA19 ARG 47 HB2 0.12 -0.02 0.07 -0.04 1.90 2.03 1awwA19 ARG 47 HB3 0.07 -0.07 0.08 -0.04 1.80 1.84 1awwA19 ARG 47 HG2 0.04 -0.06 -0.75 -0.04 1.67 0.86 1awwA19 ARG 47 HG3 0.07 -0.10 -0.47 -0.04 1.67 1.13 1awwA19 ARG 47 HD2 0.03 0.01 -0.12 -0.04 3.22 3.09 1awwA19 ARG 47 HD3 0.04 0.01 -0.09 -0.04 3.22 3.13 1awwA19 ASP 48 H 0.14 0.23 0.27 -0.55 8.40 8.49 1awwA19 ASP 48 HA 0.48 0.25 0.84 -0.75 4.63 5.45 1awwA19 ASP 48 HB2 0.26 0.02 0.21 -0.04 2.71 3.16 1awwA19 ASP 48 HB3 0.22 0.09 0.00 -0.04 2.70 2.97 1awwA19 LYS 49 H 0.17 0.24 0.15 -0.55 8.42 8.42 1awwA19 LYS 49 HA 0.14 0.19 0.62 -0.75 4.32 4.51 1awwA19 LYS 49 HB2 0.09 0.00 0.16 -0.04 1.87 2.08 1awwA19 LYS 49 HB3 0.07 0.03 0.19 -0.04 1.79 2.05 1awwA19 LYS 49 HG2 0.25 0.02 -0.11 -0.04 1.46 1.58 1awwA19 LYS 49 HG3 0.08 0.01 0.02 -0.04 1.46 1.53 1awwA19 LYS 49 HD2 0.14 0.01 0.01 -0.04 1.69 1.81 1awwA19 LYS 49 HD3 0.08 -0.00 0.06 -0.04 1.68 1.78 1awwA19 LYS 49 HE2 0.07 -0.00 0.10 -0.04 2.99 3.12 1awwA19 LYS 49 HE3 0.21 0.03 -0.01 -0.04 2.99 3.18 1awwA19 ASN 50 H 0.08 -0.09 -0.47 -0.55 8.53 7.51 1awwA19 ASN 50 HA 0.03 0.25 0.86 -0.75 4.76 5.14 1awwA19 ASN 50 HB2 0.05 -0.11 0.05 -0.04 2.88 2.84 1awwA19 ASN 50 HB3 0.03 0.06 -0.01 -0.04 2.79 2.83 1awwA19 ASN 50 HD21 0.09 -0.10 -0.02 -0.04 7.03 6.95 1awwA19 ASN 50 HD22 0.06 0.07 -0.06 -0.04 7.74 7.77 1awwA19 GLY 51 H 0.03 -0.10 0.02 -0.55 8.43 7.83 1awwA19 GLY 51 HA2 -0.03 0.04 0.24 -0.51 4.01 3.75 1awwA19 GLY 51 HA3 -0.01 0.24 0.86 -0.51 4.01 4.60 1awwA19 GLN 52 H 0.04 -0.14 0.17 -0.55 8.47 7.99 1awwA19 GLN 52 HA 0.02 0.23 0.90 -0.75 4.36 4.76 1awwA19 GLN 52 HB2 0.04 -0.15 0.02 -0.04 2.15 2.02 1awwA19 GLN 52 HB3 0.03 0.14 -0.02 -0.04 2.02 2.13 1awwA19 GLN 52 HG2 0.02 0.03 -0.04 -0.04 2.40 2.37 1awwA19 GLN 52 HG3 0.02 0.10 0.01 -0.04 2.39 2.48 1awwA19 GLN 52 HE21 0.02 -0.00 -0.10 -0.04 6.97 6.85 1awwA19 GLN 52 HE22 0.02 0.06 -0.17 -0.04 7.69 7.56 1awwA19 GLU 53 H 0.03 0.18 0.17 -0.55 8.60 8.43 1awwA19 GLU 53 HA 0.06 0.19 0.79 -0.75 4.29 4.57 1awwA19 GLU 53 HB2 0.03 0.06 -0.09 -0.04 2.09 2.05 1awwA19 GLU 53 HB3 0.03 -0.04 -0.11 -0.04 1.99 1.83 1awwA19 GLU 53 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 1awwA19 GLU 53 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 1awwA19 GLY 54 H 0.05 0.56 0.19 -0.55 8.43 8.68 1awwA19 GLY 54 HA2 0.16 0.17 0.47 -0.51 4.01 4.30 1awwA19 GLY 54 HA3 0.11 -0.01 0.22 -0.51 4.01 3.83 1awwA19 TYR 55 H 0.39 -0.02 0.22 -0.55 8.29 8.33 1awwA19 TYR 55 HA 0.20 0.52 0.92 -0.75 4.56 5.44 1awwA19 TYR 55 HB2 0.26 -0.15 0.13 -0.04 3.06 3.26 1awwA19 TYR 55 HB3 0.43 -0.02 -0.01 -0.04 2.98 3.33 1awwA19 TYR 55 HD2 0.13 0.03 -0.29 -0.04 7.15 6.97 1awwA19 TYR 55 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.74 1awwA19 ILE 56 H 0.20 0.25 0.07 -0.55 8.25 8.22 1awwA19 ILE 56 HA 0.03 0.22 0.74 -0.75 4.18 4.42 1awwA19 ILE 56 HB 0.16 -0.13 -0.01 -0.04 1.89 1.88 1awwA19 ILE 56 HG12 -0.16 0.00 -0.27 -0.04 1.49 1.02 1awwA19 ILE 56 HG13 -0.16 0.14 -0.22 -0.04 1.21 0.93 1awwA19 ILE 56 HG23 -0.10 0.02 -0.22 -0.04 0.93 0.59 1awwA19 ILE 56 HD13 0.07 -0.02 -0.53 -0.04 0.88 0.36 1awwA19 PRO 57 HA -1.32 0.03 0.30 -0.51 4.44 2.94 1awwA19 PRO 57 HB2 -0.92 -0.16 0.02 -0.04 2.28 1.18 1awwA19 PRO 57 HB3 -2.30 0.05 0.05 -0.04 2.02 -0.22 1awwA19 PRO 57 HG2 -1.27 0.04 0.04 -0.04 2.03 0.80 1awwA19 PRO 57 HG3 -1.63 0.08 0.03 -0.04 2.03 0.46 1awwA19 PRO 57 HD2 -0.25 0.15 0.12 -0.04 3.68 3.66 1awwA19 PRO 57 HD3 -0.23 0.15 -0.05 -0.04 3.65 3.48 1awwA19 SER 58 H -1.12 0.52 0.25 -0.55 8.46 7.56 1awwA19 SER 58 HA -2.09 0.08 0.40 -0.75 4.49 2.12 1awwA19 SER 58 HB2 -0.31 0.18 0.28 -0.04 3.95 4.06 1awwA19 SER 58 HB3 -0.33 -0.21 0.26 -0.04 3.93 3.61 1awwA19 ASN 59 H -0.38 -0.00 -0.12 -0.55 8.53 7.48 1awwA19 ASN 59 HA -0.07 0.10 0.36 -0.75 4.76 4.39 1awwA19 ASN 59 HB2 -0.03 0.04 0.01 -0.04 2.88 2.86 1awwA19 ASN 59 HB3 -0.12 -0.03 0.09 -0.04 2.79 2.69 1awwA19 ASN 59 HD21 0.04 0.03 -0.08 -0.04 7.03 6.98 1awwA19 ASN 59 HD22 0.14 -0.01 -0.06 -0.04 7.74 7.77 1awwA19 TYR 60 H -0.10 -0.04 -0.41 -0.55 8.29 7.18 1awwA19 TYR 60 HA 0.01 -0.04 0.33 -0.75 4.56 4.12 1awwA19 TYR 60 HB2 -0.40 0.07 0.09 -0.04 3.06 2.78 1awwA19 TYR 60 HB3 -0.13 -0.03 -0.08 -0.04 2.98 2.71 1awwA19 TYR 60 HD2 -0.09 -0.03 -0.14 -0.04 7.15 6.84 1awwA19 TYR 60 HE2 -0.04 0.18 -0.07 -0.04 6.85 6.88 1awwA19 VAL 61 H -0.17 0.39 -0.27 -0.55 8.24 7.64 1awwA19 VAL 61 HA 0.06 0.07 0.84 -0.75 4.13 4.34 1awwA19 VAL 61 HB 0.23 0.03 -0.01 -0.04 2.12 2.34 1awwA19 VAL 61 HG13 0.17 -0.07 -0.18 -0.04 0.97 0.86 1awwA19 VAL 61 HG23 -0.19 0.05 -0.14 -0.04 0.95 0.63 1awwA19 THR 62 H 0.07 0.19 -0.03 -0.55 8.28 7.96 1awwA19 THR 62 HA 0.10 0.24 0.73 -0.75 4.39 4.72 1awwA19 THR 62 HB -0.00 0.13 -0.23 -0.04 4.32 4.18 1awwA19 THR 62 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.03 1awwA19 GLU 63 H 0.02 0.15 0.14 -0.55 8.60 8.37 1awwA19 GLU 63 HA 0.02 0.12 0.57 -0.75 4.29 4.25 1awwA19 GLU 63 HB2 -0.01 -0.00 0.19 -0.04 2.09 2.23 1awwA19 GLU 63 HB3 -0.01 0.03 0.04 -0.04 1.99 2.01 1awwA19 GLU 63 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 1awwA19 GLU 63 HG3 0.02 -0.04 0.06 -0.04 2.34 2.35 1awwA19 ALA 64 H -0.03 0.20 -0.07 -0.55 8.40 7.96 1awwA19 ALA 64 HA -0.08 0.06 -0.20 -0.75 4.34 3.36 1awwA19 ALA 64 HB3 -0.13 -0.01 -0.10 -0.04 1.41 1.13 1awwA19 GLU 65 H -0.09 0.18 0.02 -0.55 8.60 8.16 1awwA19 GLU 65 HA -0.05 0.10 0.82 -0.75 4.29 4.42 1awwA19 GLU 65 HB2 -0.07 -0.01 0.08 -0.04 2.09 2.06 1awwA19 GLU 65 HB3 -0.05 0.03 0.01 -0.04 1.99 1.95 1awwA19 GLU 65 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 1awwA19 GLU 65 HG3 -0.05 0.18 -0.33 -0.04 2.34 2.10 1awwA19 ASP 66 H -0.04 0.00 0.03 -0.55 8.40 7.85 1awwA19 ASP 66 HA -0.03 0.21 0.73 -0.75 4.63 4.79 1awwA19 ASP 66 HB2 -0.05 0.05 -0.28 -0.04 2.71 2.39 1awwA19 ASP 66 HB3 -0.04 -0.09 -0.02 -0.04 2.70 2.52 1awwA19 SER 67 H -0.03 0.01 0.05 -0.55 8.46 7.95 1awwA19 SER 67 HA -0.01 0.23 0.52 -0.75 4.49 4.47 1awwA19 SER 67 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 1awwA19 SER 67 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99