============================================================================= 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 64.432 -7.412 0.914 -99.200 -91.000 TYR 17 0.840 53.359 -7.415 4.507 -99.200 -91.000 TYR 33 0.840 53.992 -2.127 -3.255 -99.200 -91.000 PHE 34 1.000 50.000 5.555 -6.587 -99.200 -91.000 TRP 43 1.040 55.805 -3.277 10.291 -99.200 -91.000 TRP6 43 1.020 55.604 -5.202 8.880 -99.200 -91.000 TRP 44 1.040 55.842 3.288 6.041 -99.200 -91.000 TRP6 44 1.020 57.172 3.329 4.055 -99.200 -91.000 TYR 55 0.840 49.062 -2.188 8.646 -99.200 -91.000 TYR 60 0.840 59.588 -7.382 3.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA28 GLY 1 HA2 0.00 -0.02 0.12 -0.51 4.01 3.60 1awwA28 GLY 1 HA3 0.00 -0.07 0.17 -0.51 4.01 3.59 1awwA28 SER 2 H 0.00 0.12 -0.02 -0.55 8.46 8.02 1awwA28 SER 2 HA 0.00 0.21 0.86 -0.75 4.49 4.80 1awwA28 SER 2 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1awwA28 SER 2 HB3 0.00 0.04 -0.06 -0.04 3.93 3.86 1awwA28 MET 3 H 0.00 0.27 -0.08 -0.55 8.47 8.11 1awwA28 MET 3 HA 0.00 0.14 0.85 -0.75 4.52 4.76 1awwA28 MET 3 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 1awwA28 MET 3 HB3 0.00 0.03 -0.02 -0.04 2.03 2.00 1awwA28 MET 3 HG2 0.00 0.05 -0.14 -0.04 2.63 2.49 1awwA28 MET 3 HG3 0.00 -0.04 -0.23 -0.04 2.56 2.26 1awwA28 MET 3 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 1awwA28 SER 4 H 0.00 0.20 0.10 -0.55 8.46 8.22 1awwA28 SER 4 HA 0.00 0.18 0.83 -0.75 4.49 4.75 1awwA28 SER 4 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 1awwA28 SER 4 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1awwA28 THR 5 H 0.01 0.13 0.12 -0.55 8.28 8.00 1awwA28 THR 5 HA 0.03 -0.00 0.38 -0.75 4.39 4.04 1awwA28 THR 5 HB 0.03 -0.02 0.13 -0.04 4.32 4.42 1awwA28 THR 5 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1awwA28 SER 6 H 0.01 0.13 -0.09 -0.55 8.46 7.96 1awwA28 SER 6 HA 0.01 0.22 0.78 -0.75 4.49 4.74 1awwA28 SER 6 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 1awwA28 SER 6 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 1awwA28 GLU 7 H 0.01 0.24 -0.19 -0.55 8.60 8.11 1awwA28 GLU 7 HA 0.01 0.01 0.31 -0.75 4.29 3.87 1awwA28 GLU 7 HB2 -0.00 0.13 -0.43 -0.04 2.09 1.75 1awwA28 GLU 7 HB3 -0.00 0.00 0.23 -0.04 1.99 2.18 1awwA28 GLU 7 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 1awwA28 GLU 7 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 1awwA28 LEU 8 H 0.02 -0.08 -0.21 -0.55 8.37 7.56 1awwA28 LEU 8 HA -0.03 0.15 0.49 -0.75 4.35 4.21 1awwA28 LEU 8 HB2 0.02 -0.15 0.10 -0.04 1.64 1.56 1awwA28 LEU 8 HB3 -0.01 0.17 0.22 -0.04 1.64 1.97 1awwA28 LEU 8 HG -0.04 0.02 0.02 -0.04 1.64 1.59 1awwA28 LEU 8 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1awwA28 LEU 8 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 1awwA28 LYS 9 H -0.06 0.12 0.15 -0.55 8.42 8.08 1awwA28 LYS 9 HA -0.08 0.21 0.84 -0.75 4.32 4.53 1awwA28 LYS 9 HB2 -0.08 -0.03 0.05 -0.04 1.87 1.77 1awwA28 LYS 9 HB3 -0.08 0.00 0.20 -0.04 1.79 1.87 1awwA28 LYS 9 HG2 -0.06 -0.02 0.06 -0.04 1.46 1.41 1awwA28 LYS 9 HG3 -0.05 0.12 -0.27 -0.04 1.46 1.22 1awwA28 LYS 9 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 1awwA28 LYS 9 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.60 1awwA28 LYS 9 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.91 1awwA28 LYS 9 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 1awwA28 LYS 10 H -0.12 0.14 0.20 -0.55 8.42 8.09 1awwA28 LYS 10 HA -0.13 -0.06 0.97 -0.75 4.32 4.34 1awwA28 LYS 10 HB2 -0.29 0.09 0.35 -0.04 1.87 1.97 1awwA28 LYS 10 HB3 -0.79 0.01 0.13 -0.04 1.79 1.10 1awwA28 LYS 10 HG2 -0.16 -0.07 0.05 -0.04 1.46 1.23 1awwA28 LYS 10 HG3 -0.27 0.03 -0.02 -0.04 1.46 1.16 1awwA28 LYS 10 HD2 -0.36 0.05 -0.09 -0.04 1.69 1.24 1awwA28 LYS 10 HD3 -0.33 -0.09 -0.37 -0.04 1.68 0.85 1awwA28 LYS 10 HE2 -0.11 -0.05 0.10 -0.04 2.99 2.89 1awwA28 LYS 10 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.83 1awwA28 VAL 11 H 0.00 0.44 0.29 -0.55 8.24 8.42 1awwA28 VAL 11 HA 0.07 -0.01 0.75 -0.75 4.13 4.19 1awwA28 VAL 11 HB 0.30 0.16 0.06 -0.04 2.12 2.60 1awwA28 VAL 11 HG13 0.24 -0.04 -0.19 -0.04 0.97 0.93 1awwA28 VAL 11 HG23 0.42 -0.06 -0.26 -0.04 0.95 1.00 1awwA28 VAL 12 H 0.09 0.38 -0.43 -0.55 8.24 7.72 1awwA28 VAL 12 HA -0.08 0.10 0.85 -0.75 4.13 4.25 1awwA28 VAL 12 HB 0.02 0.16 -0.21 -0.04 2.12 2.05 1awwA28 VAL 12 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1awwA28 VAL 12 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.66 1awwA28 ALA 13 H -0.01 0.46 0.20 -0.55 8.40 8.51 1awwA28 ALA 13 HA 0.29 0.28 0.99 -0.75 4.34 5.14 1awwA28 ALA 13 HB3 0.22 -0.09 -0.09 -0.04 1.41 1.40 1awwA28 LEU 14 H 0.14 0.73 0.44 -0.55 8.37 9.14 1awwA28 LEU 14 HA -0.15 0.06 0.87 -0.75 4.35 4.38 1awwA28 LEU 14 HB2 0.10 0.16 -0.11 -0.04 1.64 1.75 1awwA28 LEU 14 HB3 -0.26 -0.04 0.10 -0.04 1.64 1.40 1awwA28 LEU 14 HG 0.05 -0.13 -0.79 -0.04 1.64 0.72 1awwA28 LEU 14 HD13 0.04 0.02 -0.23 -0.04 0.93 0.71 1awwA28 LEU 14 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 1awwA28 TYR 15 H 0.16 0.04 0.30 -0.55 8.29 8.24 1awwA28 TYR 15 HA -0.06 0.13 0.65 -0.75 4.56 4.53 1awwA28 TYR 15 HB2 -0.64 -0.06 0.01 -0.04 3.06 2.33 1awwA28 TYR 15 HB3 -0.77 0.01 0.17 -0.04 2.98 2.35 1awwA28 TYR 15 HD2 -0.24 -0.02 -0.11 -0.04 7.15 6.73 1awwA28 TYR 15 HE2 -0.13 -0.02 -0.03 -0.04 6.85 6.62 1awwA28 ASP 16 H 0.20 0.10 0.01 -0.55 8.40 8.16 1awwA28 ASP 16 HA 0.22 -0.08 0.16 -0.75 4.63 4.18 1awwA28 ASP 16 HB2 0.18 0.13 -0.69 -0.04 2.71 2.28 1awwA28 ASP 16 HB3 0.17 0.00 -0.04 -0.04 2.70 2.79 1awwA28 TYR 17 H 0.18 0.12 -0.20 -0.55 8.29 7.84 1awwA28 TYR 17 HA 0.00 0.10 0.40 -0.75 4.56 4.31 1awwA28 TYR 17 HB2 -0.26 0.22 -0.05 -0.04 3.06 2.93 1awwA28 TYR 17 HB3 -0.05 -0.13 -0.09 -0.04 2.98 2.67 1awwA28 TYR 17 HD2 -0.07 0.03 0.06 -0.04 7.15 7.13 1awwA28 TYR 17 HE2 0.12 -0.03 -0.02 -0.04 6.85 6.88 1awwA28 MET 18 H 0.02 0.07 0.07 -0.55 8.47 8.09 1awwA28 MET 18 HA -0.10 0.01 0.41 -0.75 4.52 4.09 1awwA28 MET 18 HB2 -0.02 -0.05 0.10 -0.04 2.15 2.14 1awwA28 MET 18 HB3 -0.05 0.15 0.03 -0.04 2.03 2.12 1awwA28 MET 18 HG2 -0.00 0.04 0.06 -0.04 2.63 2.69 1awwA28 MET 18 HG3 0.03 -0.10 0.05 -0.04 2.56 2.50 1awwA28 MET 18 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1awwA28 PRO 19 HA -0.27 -0.02 0.19 -0.51 4.44 3.83 1awwA28 PRO 19 HB2 -0.06 0.02 -0.27 -0.04 2.28 1.92 1awwA28 PRO 19 HB3 -0.09 0.29 -0.16 -0.04 2.02 2.02 1awwA28 PRO 19 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.94 1awwA28 PRO 19 HG3 -0.06 0.03 -0.10 -0.04 2.03 1.85 1awwA28 PRO 19 HD2 -0.06 0.09 0.13 -0.04 3.68 3.79 1awwA28 PRO 19 HD3 -0.09 0.06 0.13 -0.04 3.65 3.71 1awwA28 MET 20 H -0.09 -0.13 0.09 -0.55 8.47 7.80 1awwA28 MET 20 HA -0.04 0.26 0.81 -0.75 4.52 4.80 1awwA28 MET 20 HB2 -0.05 -0.18 0.15 -0.04 2.15 2.03 1awwA28 MET 20 HB3 -0.04 0.04 0.02 -0.04 2.03 2.02 1awwA28 MET 20 HG2 -0.05 0.18 -0.31 -0.04 2.63 2.41 1awwA28 MET 20 HG3 -0.06 -0.03 -0.06 -0.04 2.56 2.37 1awwA28 MET 20 HE3 0.11 0.02 -0.05 -0.04 2.10 2.14 1awwA28 ASN 21 H -0.03 -0.19 0.14 -0.55 8.53 7.91 1awwA28 ASN 21 HA -0.02 0.30 0.90 -0.75 4.76 5.18 1awwA28 ASN 21 HB2 -0.02 -0.15 0.18 -0.04 2.88 2.85 1awwA28 ASN 21 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1awwA28 ASN 21 HD21 -0.03 -0.14 -0.26 -0.04 7.03 6.55 1awwA28 ASN 21 HD22 -0.03 0.05 -0.08 -0.04 7.74 7.64 1awwA28 ALA 22 H 0.00 -0.19 0.21 -0.55 8.40 7.87 1awwA28 ALA 22 HA -0.01 0.18 0.47 -0.75 4.34 4.23 1awwA28 ALA 22 HB3 0.00 0.05 -0.06 -0.04 1.41 1.37 1awwA28 ASN 23 H 0.04 -0.02 0.21 -0.55 8.53 8.21 1awwA28 ASN 23 HA 0.06 0.15 0.43 -0.75 4.76 4.65 1awwA28 ASN 23 HB2 0.13 -0.15 0.24 -0.04 2.88 3.06 1awwA28 ASN 23 HB3 0.49 0.04 -0.03 -0.04 2.79 3.25 1awwA28 ASN 23 HD21 0.05 -0.12 0.07 -0.04 7.03 6.99 1awwA28 ASN 23 HD22 0.06 0.06 0.01 -0.04 7.74 7.83 1awwA28 ASP 24 H 0.10 -0.15 0.03 -0.55 8.40 7.83 1awwA28 ASP 24 HA 0.32 -0.05 0.45 -0.75 4.63 4.59 1awwA28 ASP 24 HB2 -0.10 -0.32 0.13 -0.04 2.71 2.37 1awwA28 ASP 24 HB3 -0.41 0.32 0.02 -0.04 2.70 2.59 1awwA28 LEU 25 H 0.13 0.22 0.32 -0.55 8.37 8.50 1awwA28 LEU 25 HA -0.02 0.20 0.64 -0.75 4.35 4.42 1awwA28 LEU 25 HB2 0.04 -0.20 -0.10 -0.04 1.64 1.34 1awwA28 LEU 25 HB3 0.02 0.18 -0.06 -0.04 1.64 1.74 1awwA28 LEU 25 HG -0.00 -0.05 -0.19 -0.04 1.64 1.36 1awwA28 LEU 25 HD13 0.03 0.06 -0.19 -0.04 0.93 0.79 1awwA28 LEU 25 HD23 -0.06 0.05 -0.41 -0.04 0.89 0.42 1awwA28 GLN 26 H -0.01 0.13 0.04 -0.55 8.47 8.08 1awwA28 GLN 26 HA -0.08 0.11 0.54 -0.75 4.36 4.18 1awwA28 GLN 26 HB2 -0.01 0.03 0.11 -0.04 2.15 2.23 1awwA28 GLN 26 HB3 0.03 -0.06 0.21 -0.04 2.02 2.16 1awwA28 GLN 26 HG2 0.04 0.07 -0.09 -0.04 2.40 2.39 1awwA28 GLN 26 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1awwA28 GLN 26 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.95 1awwA28 GLN 26 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1awwA28 LEU 27 H -0.01 0.49 0.01 -0.55 8.37 8.31 1awwA28 LEU 27 HA 0.30 0.12 0.46 -0.75 4.35 4.47 1awwA28 LEU 27 HB2 0.15 0.07 -0.03 -0.04 1.64 1.79 1awwA28 LEU 27 HB3 0.21 -0.12 0.05 -0.04 1.64 1.74 1awwA28 LEU 27 HG -1.05 -0.02 -0.28 -0.04 1.64 0.24 1awwA28 LEU 27 HD13 0.02 0.05 -0.21 -0.04 0.93 0.76 1awwA28 LEU 27 HD23 -0.35 -0.01 -0.13 -0.04 0.89 0.36 1awwA28 ARG 28 H 0.41 0.23 0.08 -0.55 8.46 8.62 1awwA28 ARG 28 HA 0.14 0.08 0.44 -0.75 4.34 4.24 1awwA28 ARG 28 HB2 0.15 0.11 -0.62 -0.04 1.90 1.50 1awwA28 ARG 28 HB3 0.10 -0.04 -0.05 -0.04 1.80 1.76 1awwA28 ARG 28 HG2 0.07 -0.09 0.15 -0.04 1.67 1.76 1awwA28 ARG 28 HG3 0.08 0.12 0.11 -0.04 1.67 1.94 1awwA28 ARG 28 HD2 0.06 0.03 -0.03 -0.04 3.22 3.23 1awwA28 ARG 28 HD3 0.04 0.02 0.01 -0.04 3.22 3.25 1awwA28 LYS 29 H 0.06 0.27 0.10 -0.55 8.42 8.30 1awwA28 LYS 29 HA 0.03 0.12 0.73 -0.75 4.32 4.45 1awwA28 LYS 29 HB2 0.00 -0.02 -0.19 -0.04 1.87 1.62 1awwA28 LYS 29 HB3 0.00 0.02 0.10 -0.04 1.79 1.88 1awwA28 LYS 29 HG2 -0.05 0.04 -0.24 -0.04 1.46 1.17 1awwA28 LYS 29 HG3 -0.11 0.04 -0.09 -0.04 1.46 1.26 1awwA28 LYS 29 HD2 -0.10 0.05 -0.09 -0.04 1.69 1.51 1awwA28 LYS 29 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.52 1awwA28 LYS 29 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.82 1awwA28 LYS 29 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.86 1awwA28 GLY 30 H -0.00 0.60 0.13 -0.55 8.43 8.62 1awwA28 GLY 30 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 1awwA28 GLY 30 HA3 -0.02 0.14 0.73 -0.51 4.01 4.35 1awwA28 ASP 31 H -0.01 -0.06 -0.68 -0.55 8.40 7.11 1awwA28 ASP 31 HA -0.09 0.12 0.44 -0.75 4.63 4.35 1awwA28 ASP 31 HB2 -0.00 -0.14 -0.14 -0.04 2.71 2.39 1awwA28 ASP 31 HB3 -0.19 0.08 0.01 -0.04 2.70 2.56 1awwA28 GLU 32 H -0.30 0.18 0.20 -0.55 8.60 8.13 1awwA28 GLU 32 HA -0.50 0.12 0.89 -0.75 4.29 4.05 1awwA28 GLU 32 HB2 -0.14 0.01 0.08 -0.04 2.09 2.00 1awwA28 GLU 32 HB3 -0.14 0.12 0.16 -0.04 1.99 2.09 1awwA28 GLU 32 HG2 -0.08 -0.29 0.00 -0.04 2.34 1.93 1awwA28 GLU 32 HG3 -0.12 0.24 -0.57 -0.04 2.34 1.85 1awwA28 TYR 33 H -0.05 0.67 0.34 -0.55 8.29 8.70 1awwA28 TYR 33 HA 0.22 0.14 0.87 -0.75 4.56 5.04 1awwA28 TYR 33 HB2 0.16 -0.05 -0.17 -0.04 3.06 2.96 1awwA28 TYR 33 HB3 0.18 0.24 -0.02 -0.04 2.98 3.34 1awwA28 TYR 33 HD2 0.13 0.01 -0.24 -0.04 7.15 7.00 1awwA28 TYR 33 HE2 0.10 0.09 -0.27 -0.04 6.85 6.72 1awwA28 PHE 34 H 0.47 0.83 0.33 -0.55 8.34 9.42 1awwA28 PHE 34 HA 0.08 0.14 1.01 -0.75 4.62 5.10 1awwA28 PHE 34 HB2 0.09 0.04 0.16 -0.04 3.15 3.40 1awwA28 PHE 34 HB3 0.05 0.02 -0.01 -0.04 3.06 3.08 1awwA28 PHE 34 HD2 0.05 -0.02 -0.21 -0.04 7.28 7.05 1awwA28 PHE 34 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.25 1awwA28 PHE 34 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.22 1awwA28 ILE 35 H 0.02 0.48 0.35 -0.55 8.25 8.55 1awwA28 ILE 35 HA 0.11 -0.01 0.67 -0.75 4.18 4.20 1awwA28 ILE 35 HB -0.08 0.13 0.02 -0.04 1.89 1.93 1awwA28 ILE 35 HG12 0.08 -0.11 -0.27 -0.04 1.49 1.14 1awwA28 ILE 35 HG13 -0.08 0.09 -0.25 -0.04 1.21 0.92 1awwA28 ILE 35 HG23 -0.28 -0.01 -0.24 -0.04 0.93 0.36 1awwA28 ILE 35 HD13 0.36 -0.00 -0.23 -0.04 0.88 0.97 1awwA28 LEU 36 H 0.05 0.12 0.16 -0.55 8.37 8.15 1awwA28 LEU 36 HA 0.03 0.11 0.84 -0.75 4.35 4.57 1awwA28 LEU 36 HB2 0.03 0.23 0.29 -0.04 1.64 2.14 1awwA28 LEU 36 HB3 0.02 -0.03 0.10 -0.04 1.64 1.69 1awwA28 LEU 36 HG 0.09 -0.10 -0.22 -0.04 1.64 1.36 1awwA28 LEU 36 HD13 0.04 -0.03 0.06 -0.04 0.93 0.97 1awwA28 LEU 36 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1awwA28 GLU 37 H -0.02 0.01 0.07 -0.55 8.60 8.12 1awwA28 GLU 37 HA -0.11 0.03 0.43 -0.75 4.29 3.88 1awwA28 GLU 37 HB2 -0.02 0.25 -0.07 -0.04 2.09 2.21 1awwA28 GLU 37 HB3 -0.00 -0.05 -0.06 -0.04 1.99 1.83 1awwA28 GLU 37 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1awwA28 GLU 37 HG3 -0.04 0.14 -0.08 -0.04 2.34 2.32 1awwA28 GLU 38 H -0.24 0.15 0.13 -0.55 8.60 8.09 1awwA28 GLU 38 HA -0.10 -0.00 0.55 -0.75 4.29 3.98 1awwA28 GLU 38 HB2 -0.09 0.12 0.06 -0.04 2.09 2.13 1awwA28 GLU 38 HB3 -1.01 0.03 0.09 -0.04 1.99 1.05 1awwA28 GLU 38 HG2 -0.23 0.03 0.11 -0.04 2.34 2.20 1awwA28 GLU 38 HG3 -0.07 -0.07 0.06 -0.04 2.34 2.23 1awwA28 SER 39 H 0.41 0.33 0.18 -0.55 8.46 8.84 1awwA28 SER 39 HA 0.12 0.17 0.57 -0.75 4.49 4.59 1awwA28 SER 39 HB2 0.34 0.25 0.20 -0.04 3.95 4.71 1awwA28 SER 39 HB3 0.20 -0.02 0.19 -0.04 3.93 4.27 1awwA28 ASN 40 H 0.10 0.24 -0.69 -0.55 8.53 7.63 1awwA28 ASN 40 HA 0.08 -0.00 0.24 -0.75 4.76 4.32 1awwA28 ASN 40 HB2 0.08 0.24 -0.07 -0.04 2.88 3.09 1awwA28 ASN 40 HB3 0.06 -0.03 0.17 -0.04 2.79 2.95 1awwA28 ASN 40 HD21 0.05 0.03 -0.13 -0.04 7.03 6.94 1awwA28 ASN 40 HD22 0.04 0.01 -0.06 -0.04 7.74 7.68 1awwA28 LEU 41 H 0.27 0.04 -0.40 -0.55 8.37 7.73 1awwA28 LEU 41 HA 0.15 0.10 0.42 -0.75 4.35 4.27 1awwA28 LEU 41 HB2 0.16 -0.04 0.16 -0.04 1.64 1.87 1awwA28 LEU 41 HB3 0.15 0.22 -0.55 -0.04 1.64 1.43 1awwA28 LEU 41 HG 0.30 -0.25 -0.26 -0.04 1.64 1.40 1awwA28 LEU 41 HD13 0.27 -0.01 0.03 -0.04 0.93 1.17 1awwA28 LEU 41 HD23 0.25 -0.04 -0.09 -0.04 0.89 0.98 1awwA28 PRO 42 HA -0.17 0.11 0.46 -0.51 4.44 4.33 1awwA28 PRO 42 HB2 -0.78 -0.03 0.09 -0.04 2.28 1.52 1awwA28 PRO 42 HB3 -0.32 0.02 0.18 -0.04 2.02 1.86 1awwA28 PRO 42 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 1awwA28 PRO 42 HG3 -0.05 0.09 0.12 -0.04 2.03 2.14 1awwA28 PRO 42 HD2 0.19 0.14 0.22 -0.04 3.68 4.19 1awwA28 PRO 42 HD3 0.08 0.19 0.21 -0.04 3.65 4.09 1awwA28 TRP 43 H 0.13 0.13 -0.09 -0.55 7.97 7.59 1awwA28 TRP 43 HA -0.30 0.01 0.30 -0.75 4.62 3.88 1awwA28 TRP 43 HB2 -0.02 0.04 0.09 -0.04 3.23 3.29 1awwA28 TRP 43 HB3 -0.04 0.04 -0.01 -0.04 3.23 3.18 1awwA28 TRP 43 HD1 -0.10 0.02 0.07 -0.04 7.22 7.18 1awwA28 TRP 43 HE1 -0.13 0.04 0.02 -0.04 10.20 10.09 1awwA28 TRP 43 HE3 -0.30 -0.02 -0.10 -0.04 7.59 7.13 1awwA28 TRP 43 HZ2 -0.20 0.03 0.00 -0.04 7.44 7.23 1awwA28 TRP 43 HZ3 -1.35 0.06 -0.03 -0.04 7.13 5.78 1awwA28 TRP 43 HH2 -0.50 0.06 -0.00 -0.04 7.19 6.71 1awwA28 TRP 44 H 0.13 0.15 0.12 -0.55 7.97 7.82 1awwA28 TRP 44 HA 0.15 0.03 0.88 -0.75 4.62 4.92 1awwA28 TRP 44 HB2 0.07 0.03 0.06 -0.04 3.23 3.36 1awwA28 TRP 44 HB3 0.06 -0.15 0.04 -0.04 3.23 3.14 1awwA28 TRP 44 HD1 0.09 -0.05 -0.42 -0.04 7.22 6.79 1awwA28 TRP 44 HE1 0.01 0.11 0.02 -0.04 10.20 10.30 1awwA28 TRP 44 HE3 0.04 -0.10 -0.11 -0.04 7.59 7.37 1awwA28 TRP 44 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 1awwA28 TRP 44 HZ3 0.04 -0.01 -0.16 -0.04 7.13 6.97 1awwA28 TRP 44 HH2 0.00 0.05 -0.07 -0.04 7.19 7.13 1awwA28 ARG 45 H 0.26 0.18 0.05 -0.55 8.46 8.40 1awwA28 ARG 45 HA -0.10 0.50 1.00 -0.75 4.34 4.97 1awwA28 ARG 45 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.81 1awwA28 ARG 45 HB3 0.01 -0.06 0.28 -0.04 1.80 1.99 1awwA28 ARG 45 HG2 -0.08 -0.05 0.02 -0.04 1.67 1.52 1awwA28 ARG 45 HG3 -0.30 0.12 0.03 -0.04 1.67 1.47 1awwA28 ARG 45 HD2 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1awwA28 ARG 45 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1awwA28 ALA 46 H 0.15 0.19 -0.03 -0.55 8.40 8.15 1awwA28 ALA 46 HA 0.13 0.08 1.02 -0.75 4.34 4.82 1awwA28 ALA 46 HB3 0.24 -0.04 -0.07 -0.04 1.41 1.50 1awwA28 ARG 47 H 0.20 0.47 0.35 -0.55 8.46 8.92 1awwA28 ARG 47 HA 0.08 0.30 1.03 -0.75 4.34 5.00 1awwA28 ARG 47 HB2 0.10 -0.03 0.08 -0.04 1.90 2.01 1awwA28 ARG 47 HB3 0.04 -0.07 -0.05 -0.04 1.80 1.68 1awwA28 ARG 47 HG2 0.02 -0.02 -0.62 -0.04 1.67 1.01 1awwA28 ARG 47 HG3 0.05 -0.07 -0.35 -0.04 1.67 1.26 1awwA28 ARG 47 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.15 1awwA28 ARG 47 HD3 -0.01 -0.01 -0.13 -0.04 3.22 3.03 1awwA28 ASP 48 H 0.11 0.39 0.23 -0.55 8.40 8.58 1awwA28 ASP 48 HA 0.46 0.20 0.77 -0.75 4.63 5.30 1awwA28 ASP 48 HB2 0.26 -0.01 0.18 -0.04 2.71 3.10 1awwA28 ASP 48 HB3 0.22 0.07 -0.02 -0.04 2.70 2.93 1awwA28 LYS 49 H 0.14 0.23 0.12 -0.55 8.42 8.35 1awwA28 LYS 49 HA 0.03 0.16 0.67 -0.75 4.32 4.43 1awwA28 LYS 49 HB2 0.07 0.00 0.19 -0.04 1.87 2.09 1awwA28 LYS 49 HB3 0.04 0.04 0.26 -0.04 1.79 2.08 1awwA28 LYS 49 HG2 0.13 0.03 -0.07 -0.04 1.46 1.51 1awwA28 LYS 49 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 1awwA28 LYS 49 HD2 0.03 0.02 0.06 -0.04 1.69 1.76 1awwA28 LYS 49 HD3 0.11 -0.03 0.01 -0.04 1.68 1.73 1awwA28 LYS 49 HE2 0.03 -0.01 0.04 -0.04 2.99 3.02 1awwA28 LYS 49 HE3 0.02 0.01 0.09 -0.04 2.99 3.07 1awwA28 ASN 50 H 0.03 0.07 -0.58 -0.55 8.53 7.51 1awwA28 ASN 50 HA 0.00 0.23 0.69 -0.75 4.76 4.93 1awwA28 ASN 50 HB2 0.03 -0.07 -0.05 -0.04 2.88 2.75 1awwA28 ASN 50 HB3 0.01 0.06 0.12 -0.04 2.79 2.94 1awwA28 ASN 50 HD21 0.01 -0.01 0.05 -0.04 7.03 7.05 1awwA28 ASN 50 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.71 1awwA28 GLY 51 H -0.03 0.15 -0.00 -0.55 8.43 8.00 1awwA28 GLY 51 HA2 -0.05 0.03 0.28 -0.51 4.01 3.75 1awwA28 GLY 51 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 1awwA28 GLN 52 H 0.01 -0.11 -0.30 -0.55 8.47 7.53 1awwA28 GLN 52 HA 0.00 0.22 0.90 -0.75 4.36 4.73 1awwA28 GLN 52 HB2 0.02 -0.18 -0.02 -0.04 2.15 1.93 1awwA28 GLN 52 HB3 0.01 0.09 -0.05 -0.04 2.02 2.03 1awwA28 GLN 52 HG2 0.00 0.05 0.02 -0.04 2.40 2.42 1awwA28 GLN 52 HG3 0.00 0.17 -0.27 -0.04 2.39 2.25 1awwA28 GLN 52 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 1awwA28 GLN 52 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1awwA28 GLU 53 H -0.00 0.19 0.13 -0.55 8.60 8.38 1awwA28 GLU 53 HA 0.02 0.12 0.65 -0.75 4.29 4.33 1awwA28 GLU 53 HB2 -0.02 0.06 -0.09 -0.04 2.09 2.00 1awwA28 GLU 53 HB3 0.00 -0.04 -0.08 -0.04 1.99 1.83 1awwA28 GLU 53 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.36 1awwA28 GLU 53 HG3 -0.02 0.06 -0.02 -0.04 2.34 2.31 1awwA28 GLY 54 H -0.01 0.49 0.15 -0.55 8.43 8.51 1awwA28 GLY 54 HA2 -0.09 0.16 0.47 -0.51 4.01 4.04 1awwA28 GLY 54 HA3 0.01 0.01 0.23 -0.51 4.01 3.75 1awwA28 TYR 55 H 0.23 -0.02 0.24 -0.55 8.29 8.19 1awwA28 TYR 55 HA 0.20 0.50 0.94 -0.75 4.56 5.45 1awwA28 TYR 55 HB2 0.30 -0.15 0.14 -0.04 3.06 3.31 1awwA28 TYR 55 HB3 0.41 -0.03 -0.00 -0.04 2.98 3.32 1awwA28 TYR 55 HD2 0.15 -0.07 -0.18 -0.04 7.15 7.01 1awwA28 TYR 55 HE2 0.06 -0.02 -0.10 -0.04 6.85 6.75 1awwA28 ILE 56 H 0.30 0.15 0.08 -0.55 8.25 8.22 1awwA28 ILE 56 HA -0.02 0.23 0.73 -0.75 4.18 4.37 1awwA28 ILE 56 HB 0.22 -0.16 -0.03 -0.04 1.89 1.87 1awwA28 ILE 56 HG12 -0.15 -0.02 -0.28 -0.04 1.49 1.00 1awwA28 ILE 56 HG13 -0.18 0.13 -0.19 -0.04 1.21 0.93 1awwA28 ILE 56 HG23 -0.03 0.02 -0.21 -0.04 0.93 0.67 1awwA28 ILE 56 HD13 0.08 -0.02 -0.53 -0.04 0.88 0.36 1awwA28 PRO 57 HA -1.33 -0.01 0.17 -0.51 4.44 2.76 1awwA28 PRO 57 HB2 -0.69 -0.15 -0.05 -0.04 2.28 1.36 1awwA28 PRO 57 HB3 -2.28 0.03 0.05 -0.04 2.02 -0.22 1awwA28 PRO 57 HG2 -1.26 0.08 0.02 -0.04 2.03 0.82 1awwA28 PRO 57 HG3 -1.75 0.08 0.03 -0.04 2.03 0.34 1awwA28 PRO 57 HD2 -0.41 0.16 0.10 -0.04 3.68 3.49 1awwA28 PRO 57 HD3 -0.62 0.13 -0.07 -0.04 3.65 3.05 1awwA28 SER 58 H -0.99 -0.00 0.09 -0.55 8.46 7.01 1awwA28 SER 58 HA -1.39 0.13 0.42 -0.75 4.49 2.89 1awwA28 SER 58 HB2 -0.45 -0.21 0.31 -0.04 3.95 3.56 1awwA28 SER 58 HB3 -0.19 0.04 0.03 -0.04 3.93 3.77 1awwA28 ASN 59 H -0.36 0.01 -0.01 -0.55 8.53 7.62 1awwA28 ASN 59 HA -0.13 0.12 0.38 -0.75 4.76 4.37 1awwA28 ASN 59 HB2 -0.28 0.06 0.02 -0.04 2.88 2.63 1awwA28 ASN 59 HB3 -0.22 -0.03 0.11 -0.04 2.79 2.61 1awwA28 ASN 59 HD21 -0.51 0.01 -0.09 -0.04 7.03 6.40 1awwA28 ASN 59 HD22 -0.81 0.07 -0.30 -0.04 7.74 6.66 1awwA28 TYR 60 H -0.11 -0.06 -0.45 -0.55 8.29 7.12 1awwA28 TYR 60 HA 0.10 0.00 0.25 -0.75 4.56 4.16 1awwA28 TYR 60 HB2 -0.42 0.01 -0.04 -0.04 3.06 2.57 1awwA28 TYR 60 HB3 -0.11 -0.06 -0.08 -0.04 2.98 2.70 1awwA28 TYR 60 HD2 -0.21 -0.14 -0.15 -0.04 7.15 6.61 1awwA28 TYR 60 HE2 -0.08 0.16 0.05 -0.04 6.85 6.94 1awwA28 VAL 61 H -0.10 0.42 -0.68 -0.55 8.24 7.33 1awwA28 VAL 61 HA 0.15 0.04 0.89 -0.75 4.13 4.45 1awwA28 VAL 61 HB 0.26 0.03 0.03 -0.04 2.12 2.39 1awwA28 VAL 61 HG13 0.15 -0.06 -0.26 -0.04 0.97 0.76 1awwA28 VAL 61 HG23 -0.15 0.06 -0.08 -0.04 0.95 0.74 1awwA28 THR 62 H 0.13 0.22 0.01 -0.55 8.28 8.09 1awwA28 THR 62 HA 0.12 0.23 0.77 -0.75 4.39 4.76 1awwA28 THR 62 HB 0.05 0.10 -0.20 -0.04 4.32 4.24 1awwA28 THR 62 HG23 0.04 0.05 -0.12 -0.04 1.22 1.15 1awwA28 GLU 63 H 0.05 0.14 0.16 -0.55 8.60 8.41 1awwA28 GLU 63 HA 0.04 0.12 0.63 -0.75 4.29 4.32 1awwA28 GLU 63 HB2 0.02 -0.02 0.16 -0.04 2.09 2.21 1awwA28 GLU 63 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1awwA28 GLU 63 HG2 -0.01 0.15 -0.08 -0.04 2.34 2.36 1awwA28 GLU 63 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.37 1awwA28 ALA 64 H -0.01 0.22 -0.01 -0.55 8.40 8.05 1awwA28 ALA 64 HA -0.04 0.02 -0.17 -0.75 4.34 3.39 1awwA28 ALA 64 HB3 -0.09 0.01 -0.08 -0.04 1.41 1.21 1awwA28 GLU 65 H -0.06 0.04 0.08 -0.55 8.60 8.11 1awwA28 GLU 65 HA -0.03 0.21 0.84 -0.75 4.29 4.57 1awwA28 GLU 65 HB2 -0.04 -0.04 0.04 -0.04 2.09 2.01 1awwA28 GLU 65 HB3 -0.03 -0.00 -0.01 -0.04 1.99 1.91 1awwA28 GLU 65 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1awwA28 GLU 65 HG3 -0.02 0.21 -0.12 -0.04 2.34 2.37 1awwA28 ASP 66 H -0.04 0.08 0.17 -0.55 8.40 8.06 1awwA28 ASP 66 HA -0.02 0.21 0.66 -0.75 4.63 4.73 1awwA28 ASP 66 HB2 -0.02 0.01 -0.27 -0.04 2.71 2.39 1awwA28 ASP 66 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 1awwA28 SER 67 H 0.01 0.21 0.04 -0.55 8.46 8.17 1awwA28 SER 67 HA 0.06 0.23 0.63 -0.75 4.49 4.65 1awwA28 SER 67 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 1awwA28 SER 67 HB3 0.06 0.04 0.05 -0.04 3.93 4.04