============================================================================= 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 64.141 -9.192 0.012 -99.200 -91.000 TYR 17 0.840 53.817 -8.917 4.534 -99.200 -91.000 TYR 33 0.840 53.862 -2.317 -3.288 -99.200 -91.000 PHE 34 1.000 50.367 5.672 -6.644 -99.200 -91.000 TRP 43 1.040 54.803 -3.981 9.783 -99.200 -91.000 TRP6 43 1.020 54.690 -5.565 7.991 -99.200 -91.000 TRP 44 1.040 55.908 3.095 5.614 -99.200 -91.000 TRP6 44 1.020 57.191 3.262 3.602 -99.200 -91.000 TYR 55 0.840 48.652 -1.372 8.567 -99.200 -91.000 TYR 60 0.840 60.487 -7.199 3.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA10 GLY 1 HA2 0.00 -0.07 0.10 -0.51 4.01 3.53 1awwA10 GLY 1 HA3 0.00 -0.06 0.15 -0.51 4.01 3.59 1awwA10 SER 2 H 0.00 0.02 0.05 -0.55 8.46 7.98 1awwA10 SER 2 HA 0.00 -0.06 0.40 -0.75 4.49 4.08 1awwA10 SER 2 HB2 0.00 0.07 -0.53 -0.04 3.95 3.44 1awwA10 SER 2 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1awwA10 MET 3 H -0.00 -0.01 0.10 -0.55 8.47 8.01 1awwA10 MET 3 HA -0.00 0.23 0.67 -0.75 4.52 4.66 1awwA10 MET 3 HB2 -0.00 -0.08 0.12 -0.04 2.15 2.15 1awwA10 MET 3 HB3 -0.00 -0.00 -0.01 -0.04 2.03 1.97 1awwA10 MET 3 HG2 -0.00 0.05 -0.07 -0.04 2.63 2.57 1awwA10 MET 3 HG3 -0.00 -0.02 -0.31 -0.04 2.56 2.18 1awwA10 MET 3 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 1awwA10 SER 4 H -0.00 -0.00 0.11 -0.55 8.46 8.02 1awwA10 SER 4 HA -0.01 0.18 0.82 -0.75 4.49 4.73 1awwA10 SER 4 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 1awwA10 SER 4 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.86 1awwA10 THR 5 H -0.02 0.09 0.09 -0.55 8.28 7.90 1awwA10 THR 5 HA -0.03 -0.08 0.37 -0.75 4.39 3.89 1awwA10 THR 5 HB -0.02 0.08 0.07 -0.04 4.32 4.41 1awwA10 THR 5 HG23 -0.03 0.00 0.04 -0.04 1.22 1.20 1awwA10 SER 6 H -0.02 0.02 0.03 -0.55 8.46 7.94 1awwA10 SER 6 HA -0.01 0.27 0.69 -0.75 4.49 4.69 1awwA10 SER 6 HB2 -0.01 0.08 -0.13 -0.04 3.95 3.85 1awwA10 SER 6 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 1awwA10 GLU 7 H -0.03 -0.03 -0.03 -0.55 8.60 7.96 1awwA10 GLU 7 HA -0.03 0.23 0.75 -0.75 4.29 4.48 1awwA10 GLU 7 HB2 -0.03 -0.04 0.06 -0.04 2.09 2.03 1awwA10 GLU 7 HB3 -0.03 0.01 0.20 -0.04 1.99 2.12 1awwA10 GLU 7 HG2 -0.02 0.18 -0.05 -0.04 2.34 2.41 1awwA10 GLU 7 HG3 -0.02 -0.03 -0.28 -0.04 2.34 1.97 1awwA10 LEU 8 H -0.05 0.25 -0.37 -0.55 8.37 7.66 1awwA10 LEU 8 HA -0.13 0.13 0.65 -0.75 4.35 4.25 1awwA10 LEU 8 HB2 -0.11 0.04 -0.25 -0.04 1.64 1.28 1awwA10 LEU 8 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.55 1awwA10 LEU 8 HG -0.18 0.06 -0.27 -0.04 1.64 1.22 1awwA10 LEU 8 HD13 -0.34 -0.00 -0.07 -0.04 0.93 0.48 1awwA10 LEU 8 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.56 1awwA10 LYS 9 H -0.10 0.13 0.01 -0.55 8.42 7.91 1awwA10 LYS 9 HA 0.00 0.25 0.61 -0.75 4.32 4.43 1awwA10 LYS 9 HB2 0.19 -0.02 0.21 -0.04 1.87 2.22 1awwA10 LYS 9 HB3 0.04 0.25 -0.11 -0.04 1.79 1.92 1awwA10 LYS 9 HG2 -0.03 -0.20 -0.29 -0.04 1.46 0.90 1awwA10 LYS 9 HG3 -0.03 0.01 -0.11 -0.04 1.46 1.29 1awwA10 LYS 9 HD2 0.03 0.03 -0.07 -0.04 1.69 1.63 1awwA10 LYS 9 HD3 0.10 -0.00 -0.01 -0.04 1.68 1.72 1awwA10 LYS 9 HE2 0.03 0.04 -0.10 -0.04 2.99 2.91 1awwA10 LYS 9 HE3 -0.00 -0.24 -0.36 -0.04 2.99 2.34 1awwA10 LYS 10 H -0.13 0.11 0.11 -0.55 8.42 7.96 1awwA10 LYS 10 HA -0.48 0.45 0.72 -0.75 4.32 4.25 1awwA10 LYS 10 HB2 -0.24 -0.07 -0.46 -0.04 1.87 1.06 1awwA10 LYS 10 HB3 -0.18 -0.18 0.06 -0.04 1.79 1.45 1awwA10 LYS 10 HG2 -0.43 0.01 0.12 -0.04 1.46 1.11 1awwA10 LYS 10 HG3 -1.04 0.24 0.30 -0.04 1.46 0.92 1awwA10 LYS 10 HD2 -0.16 0.02 -0.02 -0.04 1.69 1.49 1awwA10 LYS 10 HD3 -0.14 -0.12 -0.02 -0.04 1.68 1.35 1awwA10 LYS 10 HE2 -0.19 0.05 0.00 -0.04 2.99 2.81 1awwA10 LYS 10 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 1awwA10 VAL 11 H -0.07 0.58 0.26 -0.55 8.24 8.45 1awwA10 VAL 11 HA 0.04 -0.03 0.69 -0.75 4.13 4.08 1awwA10 VAL 11 HB 0.30 0.17 0.03 -0.04 2.12 2.58 1awwA10 VAL 11 HG13 0.17 -0.07 -0.23 -0.04 0.97 0.80 1awwA10 VAL 11 HG23 0.37 -0.08 -0.28 -0.04 0.95 0.92 1awwA10 VAL 12 H 0.06 0.07 -0.62 -0.55 8.24 7.21 1awwA10 VAL 12 HA -0.09 0.17 0.78 -0.75 4.13 4.24 1awwA10 VAL 12 HB 0.00 0.01 -0.11 -0.04 2.12 1.98 1awwA10 VAL 12 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.72 1awwA10 VAL 12 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.84 1awwA10 ALA 13 H -0.03 0.49 0.18 -0.55 8.40 8.49 1awwA10 ALA 13 HA 0.24 0.15 0.92 -0.75 4.34 4.90 1awwA10 ALA 13 HB3 0.18 -0.08 -0.17 -0.04 1.41 1.30 1awwA10 LEU 14 H 0.11 0.67 0.39 -0.55 8.37 8.99 1awwA10 LEU 14 HA -0.16 0.04 0.72 -0.75 4.35 4.19 1awwA10 LEU 14 HB2 0.16 -0.01 0.35 -0.04 1.64 2.10 1awwA10 LEU 14 HB3 -0.36 -0.07 0.07 -0.04 1.64 1.24 1awwA10 LEU 14 HG -0.01 -0.01 -0.32 -0.04 1.64 1.26 1awwA10 LEU 14 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1awwA10 LEU 14 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 1awwA10 TYR 15 H 0.33 0.09 0.21 -0.55 8.29 8.38 1awwA10 TYR 15 HA 0.09 0.14 0.75 -0.75 4.56 4.78 1awwA10 TYR 15 HB2 0.27 0.00 0.07 -0.04 3.06 3.36 1awwA10 TYR 15 HB3 0.12 -0.02 0.12 -0.04 2.98 3.17 1awwA10 TYR 15 HD2 0.18 -0.01 0.03 -0.04 7.15 7.31 1awwA10 TYR 15 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.77 1awwA10 ASP 16 H 0.21 0.08 0.06 -0.55 8.40 8.20 1awwA10 ASP 16 HA 0.12 0.04 0.32 -0.75 4.63 4.36 1awwA10 ASP 16 HB2 0.10 -0.01 0.08 -0.04 2.71 2.84 1awwA10 ASP 16 HB3 0.07 0.01 -0.06 -0.04 2.70 2.68 1awwA10 TYR 17 H 0.11 0.25 -0.27 -0.55 8.29 7.83 1awwA10 TYR 17 HA -0.03 0.05 0.46 -0.75 4.56 4.28 1awwA10 TYR 17 HB2 -0.23 0.16 -0.20 -0.04 3.06 2.76 1awwA10 TYR 17 HB3 -0.08 -0.06 -0.05 -0.04 2.98 2.76 1awwA10 TYR 17 HD2 0.02 0.03 0.06 -0.04 7.15 7.22 1awwA10 TYR 17 HE2 0.18 -0.09 -0.01 -0.04 6.85 6.89 1awwA10 MET 18 H -0.17 0.08 0.04 -0.55 8.47 7.87 1awwA10 MET 18 HA -0.09 0.06 0.47 -0.75 4.52 4.20 1awwA10 MET 18 HB2 -0.09 0.09 0.08 -0.04 2.15 2.19 1awwA10 MET 18 HB3 -0.06 -0.05 0.08 -0.04 2.03 1.96 1awwA10 MET 18 HG2 -0.12 -0.09 0.04 -0.04 2.63 2.42 1awwA10 MET 18 HG3 -0.21 0.05 -0.18 -0.04 2.56 2.18 1awwA10 MET 18 HE3 -0.09 -0.00 -0.05 -0.04 2.10 1.92 1awwA10 PRO 19 HA -0.16 -0.02 0.16 -0.51 4.44 3.91 1awwA10 PRO 19 HB2 -0.05 0.02 -0.27 -0.04 2.28 1.93 1awwA10 PRO 19 HB3 -0.02 0.38 -0.11 -0.04 2.02 2.23 1awwA10 PRO 19 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.00 1awwA10 PRO 19 HG3 -0.00 -0.03 -0.00 -0.04 2.03 1.96 1awwA10 PRO 19 HD2 -0.06 0.11 0.13 -0.04 3.68 3.82 1awwA10 PRO 19 HD3 -0.04 0.08 0.18 -0.04 3.65 3.82 1awwA10 MET 20 H -0.11 -0.09 0.08 -0.55 8.47 7.80 1awwA10 MET 20 HA -0.10 0.25 0.76 -0.75 4.52 4.67 1awwA10 MET 20 HB2 -0.11 -0.20 0.17 -0.04 2.15 1.97 1awwA10 MET 20 HB3 -0.09 0.05 0.02 -0.04 2.03 1.97 1awwA10 MET 20 HG2 -0.23 0.06 -0.26 -0.04 2.63 2.16 1awwA10 MET 20 HG3 -0.12 -0.03 -0.01 -0.04 2.56 2.37 1awwA10 MET 20 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 1awwA10 ASN 21 H -0.07 -0.19 0.14 -0.55 8.53 7.86 1awwA10 ASN 21 HA -0.04 0.29 0.89 -0.75 4.76 5.15 1awwA10 ASN 21 HB2 -0.06 -0.03 -0.02 -0.04 2.88 2.73 1awwA10 ASN 21 HB3 -0.05 -0.12 0.12 -0.04 2.79 2.70 1awwA10 ASN 21 HD21 -0.02 -0.00 -0.14 -0.04 7.03 6.83 1awwA10 ASN 21 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 1awwA10 ALA 22 H -0.04 -0.21 0.20 -0.55 8.40 7.80 1awwA10 ALA 22 HA 0.00 0.18 0.45 -0.75 4.34 4.22 1awwA10 ALA 22 HB3 0.00 0.03 -0.16 -0.04 1.41 1.24 1awwA10 ASN 23 H -0.01 -0.04 0.18 -0.55 8.53 8.11 1awwA10 ASN 23 HA 0.20 0.15 0.38 -0.75 4.76 4.73 1awwA10 ASN 23 HB2 -0.11 -0.16 0.23 -0.04 2.88 2.79 1awwA10 ASN 23 HB3 -0.18 0.06 -0.05 -0.04 2.79 2.59 1awwA10 ASN 23 HD21 0.02 -0.12 0.03 -0.04 7.03 6.91 1awwA10 ASN 23 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 1awwA10 ASP 24 H -0.03 -0.13 0.03 -0.55 8.40 7.72 1awwA10 ASP 24 HA 0.23 0.05 0.41 -0.75 4.63 4.57 1awwA10 ASP 24 HB2 -0.04 -0.38 0.12 -0.04 2.71 2.37 1awwA10 ASP 24 HB3 0.13 0.26 -0.05 -0.04 2.70 3.00 1awwA10 LEU 25 H 0.29 0.34 0.29 -0.55 8.37 8.75 1awwA10 LEU 25 HA 0.08 0.21 0.69 -0.75 4.35 4.58 1awwA10 LEU 25 HB2 0.09 -0.19 0.00 -0.04 1.64 1.51 1awwA10 LEU 25 HB3 0.05 0.06 -0.09 -0.04 1.64 1.62 1awwA10 LEU 25 HG 0.02 0.05 -0.35 -0.04 1.64 1.32 1awwA10 LEU 25 HD13 0.06 0.04 -0.28 -0.04 0.93 0.71 1awwA10 LEU 25 HD23 -0.02 -0.05 -0.33 -0.04 0.89 0.46 1awwA10 GLN 26 H 0.05 0.14 0.05 -0.55 8.47 8.17 1awwA10 GLN 26 HA 0.02 0.05 0.42 -0.75 4.36 4.10 1awwA10 GLN 26 HB2 0.05 0.04 0.10 -0.04 2.15 2.30 1awwA10 GLN 26 HB3 0.03 0.00 0.15 -0.04 2.02 2.15 1awwA10 GLN 26 HG2 0.06 0.01 0.07 -0.04 2.40 2.51 1awwA10 GLN 26 HG3 0.09 -0.06 0.08 -0.04 2.39 2.46 1awwA10 GLN 26 HE21 0.12 0.16 -0.02 -0.04 6.97 7.19 1awwA10 GLN 26 HE22 0.10 -0.03 -0.02 -0.04 7.69 7.70 1awwA10 LEU 27 H 0.15 0.61 0.42 -0.55 8.37 9.00 1awwA10 LEU 27 HA 0.09 0.03 0.37 -0.75 4.35 4.09 1awwA10 LEU 27 HB2 0.24 0.14 0.20 -0.04 1.64 2.18 1awwA10 LEU 27 HB3 0.12 0.03 0.14 -0.04 1.64 1.89 1awwA10 LEU 27 HG -0.39 -0.04 -0.17 -0.04 1.64 1.00 1awwA10 LEU 27 HD13 0.01 -0.01 0.11 -0.04 0.93 1.00 1awwA10 LEU 27 HD23 -0.21 -0.03 -0.08 -0.04 0.89 0.53 1awwA10 ARG 28 H 0.32 0.26 0.09 -0.55 8.46 8.58 1awwA10 ARG 28 HA 0.12 -0.06 0.37 -0.75 4.34 4.01 1awwA10 ARG 28 HB2 0.17 0.09 -0.66 -0.04 1.90 1.46 1awwA10 ARG 28 HB3 0.10 -0.05 -0.13 -0.04 1.80 1.68 1awwA10 ARG 28 HG2 0.06 -0.06 0.08 -0.04 1.67 1.71 1awwA10 ARG 28 HG3 0.08 0.01 0.14 -0.04 1.67 1.85 1awwA10 ARG 28 HD2 0.08 0.08 -0.06 -0.04 3.22 3.28 1awwA10 ARG 28 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.16 1awwA10 LYS 29 H 0.06 0.17 0.02 -0.55 8.42 8.11 1awwA10 LYS 29 HA 0.02 0.36 0.59 -0.75 4.32 4.53 1awwA10 LYS 29 HB2 0.04 -0.13 -0.19 -0.04 1.87 1.56 1awwA10 LYS 29 HB3 0.03 -0.08 0.12 -0.04 1.79 1.81 1awwA10 LYS 29 HG2 -0.08 0.21 0.14 -0.04 1.46 1.70 1awwA10 LYS 29 HG3 -0.05 -0.09 0.09 -0.04 1.46 1.37 1awwA10 LYS 29 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 1awwA10 LYS 29 HD3 -0.02 0.02 -0.41 -0.04 1.68 1.22 1awwA10 LYS 29 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 1awwA10 LYS 29 HE3 -0.07 0.05 0.01 -0.04 2.99 2.94 1awwA10 GLY 30 H -0.02 0.69 0.20 -0.55 8.43 8.75 1awwA10 GLY 30 HA2 -0.04 0.03 0.43 -0.51 4.01 3.92 1awwA10 GLY 30 HA3 -0.02 0.11 0.74 -0.51 4.01 4.32 1awwA10 ASP 31 H -0.03 -0.02 -0.67 -0.55 8.40 7.13 1awwA10 ASP 31 HA -0.11 0.12 0.48 -0.75 4.63 4.38 1awwA10 ASP 31 HB2 -0.04 -0.08 -0.17 -0.04 2.71 2.37 1awwA10 ASP 31 HB3 -0.19 0.04 0.01 -0.04 2.70 2.52 1awwA10 GLU 32 H -0.31 0.17 0.18 -0.55 8.60 8.09 1awwA10 GLU 32 HA -0.47 0.09 0.88 -0.75 4.29 4.04 1awwA10 GLU 32 HB2 -0.15 -0.07 0.03 -0.04 2.09 1.85 1awwA10 GLU 32 HB3 -0.15 0.07 0.06 -0.04 1.99 1.93 1awwA10 GLU 32 HG2 -0.09 0.26 -0.01 -0.04 2.34 2.45 1awwA10 GLU 32 HG3 -0.13 0.10 -0.62 -0.04 2.34 1.65 1awwA10 TYR 33 H -0.06 0.64 0.26 -0.55 8.29 8.58 1awwA10 TYR 33 HA 0.18 0.16 0.84 -0.75 4.56 4.99 1awwA10 TYR 33 HB2 0.14 -0.08 -0.20 -0.04 3.06 2.87 1awwA10 TYR 33 HB3 0.16 0.23 -0.03 -0.04 2.98 3.30 1awwA10 TYR 33 HD2 0.11 -0.02 -0.27 -0.04 7.15 6.93 1awwA10 TYR 33 HE2 0.07 0.09 -0.27 -0.04 6.85 6.69 1awwA10 PHE 34 H 0.43 0.74 0.26 -0.55 8.34 9.21 1awwA10 PHE 34 HA 0.07 0.16 0.59 -0.75 4.62 4.68 1awwA10 PHE 34 HB2 0.07 0.04 0.11 -0.04 3.15 3.33 1awwA10 PHE 34 HB3 0.03 0.01 -0.04 -0.04 3.06 3.02 1awwA10 PHE 34 HD2 0.03 -0.05 -0.13 -0.04 7.28 7.10 1awwA10 PHE 34 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1awwA10 PHE 34 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.25 1awwA10 ILE 35 H -0.01 -0.04 -0.13 -0.55 8.25 7.52 1awwA10 ILE 35 HA 0.02 0.03 0.62 -0.75 4.18 4.10 1awwA10 ILE 35 HB -0.15 -0.10 -0.31 -0.04 1.89 1.29 1awwA10 ILE 35 HG12 0.00 -0.11 -0.31 -0.04 1.49 1.03 1awwA10 ILE 35 HG13 -0.21 0.12 -0.20 -0.04 1.21 0.87 1awwA10 ILE 35 HG23 -0.50 0.02 -0.26 -0.04 0.93 0.15 1awwA10 ILE 35 HD13 0.27 0.02 -0.28 -0.04 0.88 0.85 1awwA10 LEU 36 H -0.04 0.08 0.14 -0.55 8.37 8.00 1awwA10 LEU 36 HA -0.02 0.24 0.89 -0.75 4.35 4.70 1awwA10 LEU 36 HB2 -0.02 0.31 0.27 -0.04 1.64 2.16 1awwA10 LEU 36 HB3 -0.02 -0.03 0.07 -0.04 1.64 1.62 1awwA10 LEU 36 HG 0.03 0.06 -0.07 -0.04 1.64 1.63 1awwA10 LEU 36 HD13 0.06 -0.03 -0.13 -0.04 0.93 0.79 1awwA10 LEU 36 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 1awwA10 GLU 37 H -0.13 0.04 0.17 -0.55 8.60 8.13 1awwA10 GLU 37 HA -0.15 0.11 0.46 -0.75 4.29 3.96 1awwA10 GLU 37 HB2 -0.05 0.19 -0.45 -0.04 2.09 1.74 1awwA10 GLU 37 HB3 -0.04 -0.06 -0.03 -0.04 1.99 1.82 1awwA10 GLU 37 HG2 -0.03 -0.14 0.07 -0.04 2.34 2.20 1awwA10 GLU 37 HG3 -0.06 0.03 0.20 -0.04 2.34 2.47 1awwA10 GLU 38 H -0.16 0.20 0.14 -0.55 8.60 8.24 1awwA10 GLU 38 HA -0.49 0.16 0.71 -0.75 4.29 3.92 1awwA10 GLU 38 HB2 0.13 0.14 0.17 -0.04 2.09 2.49 1awwA10 GLU 38 HB3 -0.43 0.02 0.07 -0.04 1.99 1.60 1awwA10 GLU 38 HG2 -0.01 -0.19 -0.03 -0.04 2.34 2.07 1awwA10 GLU 38 HG3 0.04 0.07 0.01 -0.04 2.34 2.42 1awwA10 SER 39 H 0.02 0.00 -0.49 -0.55 8.46 7.45 1awwA10 SER 39 HA 0.09 0.01 0.22 -0.75 4.49 4.06 1awwA10 SER 39 HB2 0.29 0.18 -0.54 -0.04 3.95 3.85 1awwA10 SER 39 HB3 0.26 0.01 0.08 -0.04 3.93 4.24 1awwA10 ASN 40 H 0.08 -0.11 -0.71 -0.55 8.53 7.25 1awwA10 ASN 40 HA 0.08 -0.05 0.25 -0.75 4.76 4.29 1awwA10 ASN 40 HB2 0.08 0.08 -0.56 -0.04 2.88 2.44 1awwA10 ASN 40 HB3 0.07 -0.00 0.19 -0.04 2.79 3.01 1awwA10 ASN 40 HD21 0.05 0.04 0.05 -0.04 7.03 7.13 1awwA10 ASN 40 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1awwA10 LEU 41 H 0.22 0.60 -0.33 -0.55 8.37 8.31 1awwA10 LEU 41 HA 0.13 0.07 0.65 -0.75 4.35 4.45 1awwA10 LEU 41 HB2 0.20 -0.14 0.09 -0.04 1.64 1.75 1awwA10 LEU 41 HB3 0.14 0.07 -0.08 -0.04 1.64 1.73 1awwA10 LEU 41 HG 0.26 0.04 -0.11 -0.04 1.64 1.78 1awwA10 LEU 41 HD13 0.40 -0.08 -0.16 -0.04 0.93 1.05 1awwA10 LEU 41 HD23 0.18 -0.03 -0.02 -0.04 0.89 0.97 1awwA10 PRO 42 HA -0.09 0.02 0.40 -0.51 4.44 4.26 1awwA10 PRO 42 HB2 -0.34 -0.01 0.05 -0.04 2.28 1.94 1awwA10 PRO 42 HB3 -0.16 0.02 0.14 -0.04 2.02 1.97 1awwA10 PRO 42 HG2 0.17 0.02 0.11 -0.04 2.03 2.29 1awwA10 PRO 42 HG3 0.03 0.06 0.11 -0.04 2.03 2.18 1awwA10 PRO 42 HD2 0.15 0.14 0.25 -0.04 3.68 4.17 1awwA10 PRO 42 HD3 0.07 0.15 0.18 -0.04 3.65 4.01 1awwA10 TRP 43 H 0.34 0.06 -0.21 -0.55 7.97 7.61 1awwA10 TRP 43 HA -0.10 -0.05 0.17 -0.75 4.62 3.88 1awwA10 TRP 43 HB2 0.13 0.03 -0.01 -0.04 3.23 3.34 1awwA10 TRP 43 HB3 0.29 0.01 -0.08 -0.04 3.23 3.41 1awwA10 TRP 43 HD1 -0.02 0.01 0.01 -0.04 7.22 7.18 1awwA10 TRP 43 HE1 -0.05 0.02 -0.02 -0.04 10.20 10.12 1awwA10 TRP 43 HE3 -0.01 -0.04 -0.38 -0.04 7.59 7.13 1awwA10 TRP 43 HZ2 -0.09 0.01 -0.02 -0.04 7.44 7.30 1awwA10 TRP 43 HZ3 -0.76 0.11 0.01 -0.04 7.13 6.45 1awwA10 TRP 43 HH2 -0.95 0.04 -0.01 -0.04 7.19 6.23 1awwA10 TRP 44 H 0.36 -0.04 0.09 -0.55 7.97 7.84 1awwA10 TRP 44 HA 0.10 0.25 0.73 -0.75 4.62 4.94 1awwA10 TRP 44 HB2 0.05 -0.01 0.23 -0.04 3.23 3.46 1awwA10 TRP 44 HB3 0.02 -0.20 0.20 -0.04 3.23 3.20 1awwA10 TRP 44 HD1 0.06 0.38 -0.20 -0.04 7.22 7.43 1awwA10 TRP 44 HE1 0.00 -0.01 0.03 -0.04 10.20 10.19 1awwA10 TRP 44 HE3 0.02 -0.09 -0.15 -0.04 7.59 7.33 1awwA10 TRP 44 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.40 1awwA10 TRP 44 HZ3 0.03 0.00 -0.16 -0.04 7.13 6.95 1awwA10 TRP 44 HH2 -0.01 0.08 -0.06 -0.04 7.19 7.16 1awwA10 ARG 45 H 0.15 0.27 0.13 -0.55 8.46 8.46 1awwA10 ARG 45 HA -0.30 0.58 0.91 -0.75 4.34 4.76 1awwA10 ARG 45 HB2 -0.16 0.04 -0.13 -0.04 1.90 1.62 1awwA10 ARG 45 HB3 -0.06 -0.10 0.18 -0.04 1.80 1.79 1awwA10 ARG 45 HG2 -0.07 -0.05 0.06 -0.04 1.67 1.56 1awwA10 ARG 45 HG3 -0.10 -0.02 0.10 -0.04 1.67 1.60 1awwA10 ARG 45 HD2 -0.44 0.25 0.10 -0.04 3.22 3.09 1awwA10 ARG 45 HD3 -0.28 -0.03 0.01 -0.04 3.22 2.87 1awwA10 ALA 46 H 0.10 0.07 -0.11 -0.55 8.40 7.91 1awwA10 ALA 46 HA 0.08 0.12 0.96 -0.75 4.34 4.75 1awwA10 ALA 46 HB3 0.20 -0.04 -0.07 -0.04 1.41 1.45 1awwA10 ARG 47 H 0.17 0.45 0.31 -0.55 8.46 8.84 1awwA10 ARG 47 HA 0.09 0.33 0.99 -0.75 4.34 4.99 1awwA10 ARG 47 HB2 0.10 -0.01 0.04 -0.04 1.90 1.99 1awwA10 ARG 47 HB3 0.06 -0.08 -0.11 -0.04 1.80 1.63 1awwA10 ARG 47 HG2 0.03 -0.04 -0.70 -0.04 1.67 0.92 1awwA10 ARG 47 HG3 0.04 -0.08 -0.47 -0.04 1.67 1.12 1awwA10 ARG 47 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 1awwA10 ARG 47 HD3 -0.00 0.01 -0.17 -0.04 3.22 3.02 1awwA10 ASP 48 H 0.13 0.34 0.18 -0.55 8.40 8.51 1awwA10 ASP 48 HA 0.46 0.21 0.75 -0.75 4.63 5.28 1awwA10 ASP 48 HB2 0.28 -0.01 0.14 -0.04 2.71 3.09 1awwA10 ASP 48 HB3 0.23 0.08 -0.06 -0.04 2.70 2.91 1awwA10 LYS 49 H 0.15 0.23 0.09 -0.55 8.42 8.34 1awwA10 LYS 49 HA 0.07 0.16 0.65 -0.75 4.32 4.44 1awwA10 LYS 49 HB2 0.08 0.03 0.16 -0.04 1.87 2.09 1awwA10 LYS 49 HB3 0.05 0.02 0.21 -0.04 1.79 2.04 1awwA10 LYS 49 HG2 0.07 0.03 0.05 -0.04 1.46 1.57 1awwA10 LYS 49 HG3 0.05 0.02 0.06 -0.04 1.46 1.54 1awwA10 LYS 49 HD2 0.03 0.01 0.05 -0.04 1.69 1.73 1awwA10 LYS 49 HD3 0.03 -0.00 0.16 -0.04 1.68 1.82 1awwA10 LYS 49 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1awwA10 LYS 49 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1awwA10 ASN 50 H 0.06 0.09 -0.60 -0.55 8.53 7.54 1awwA10 ASN 50 HA 0.02 0.22 0.67 -0.75 4.76 4.91 1awwA10 ASN 50 HB2 0.05 -0.08 -0.07 -0.04 2.88 2.74 1awwA10 ASN 50 HB3 0.03 0.05 0.11 -0.04 2.79 2.93 1awwA10 ASN 50 HD21 0.07 -0.04 -0.12 -0.04 7.03 6.89 1awwA10 ASN 50 HD22 0.05 0.05 -0.10 -0.04 7.74 7.70 1awwA10 GLY 51 H 0.00 0.16 0.01 -0.55 8.43 8.05 1awwA10 GLY 51 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1awwA10 GLY 51 HA3 -0.01 0.10 0.39 -0.51 4.01 3.97 1awwA10 GLN 52 H 0.03 -0.10 -0.32 -0.55 8.47 7.54 1awwA10 GLN 52 HA 0.02 0.21 0.90 -0.75 4.36 4.73 1awwA10 GLN 52 HB2 0.04 -0.16 -0.04 -0.04 2.15 1.95 1awwA10 GLN 52 HB3 0.04 0.09 -0.06 -0.04 2.02 2.05 1awwA10 GLN 52 HG2 0.02 0.05 0.01 -0.04 2.40 2.43 1awwA10 GLN 52 HG3 0.02 0.16 -0.23 -0.04 2.39 2.31 1awwA10 GLN 52 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1awwA10 GLN 52 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 1awwA10 GLU 53 H 0.02 0.17 0.11 -0.55 8.60 8.36 1awwA10 GLU 53 HA 0.03 0.14 0.56 -0.75 4.29 4.27 1awwA10 GLU 53 HB2 -0.02 0.05 -0.10 -0.04 2.09 1.98 1awwA10 GLU 53 HB3 0.01 -0.04 -0.09 -0.04 1.99 1.82 1awwA10 GLU 53 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 1awwA10 GLU 53 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.22 1awwA10 GLY 54 H -0.01 0.33 0.02 -0.55 8.43 8.22 1awwA10 GLY 54 HA2 0.07 0.15 0.53 -0.51 4.01 4.25 1awwA10 GLY 54 HA3 0.09 -0.06 0.24 -0.51 4.01 3.78 1awwA10 TYR 55 H 0.26 0.03 0.18 -0.55 8.29 8.21 1awwA10 TYR 55 HA 0.23 0.49 0.89 -0.75 4.56 5.41 1awwA10 TYR 55 HB2 0.07 -0.15 -0.10 -0.04 3.06 2.83 1awwA10 TYR 55 HB3 0.30 -0.07 -0.06 -0.04 2.98 3.11 1awwA10 TYR 55 HD2 0.15 -0.05 -0.33 -0.04 7.15 6.88 1awwA10 TYR 55 HE2 0.07 -0.03 -0.10 -0.04 6.85 6.75 1awwA10 ILE 56 H 0.33 0.12 0.02 -0.55 8.25 8.17 1awwA10 ILE 56 HA 0.03 0.29 0.85 -0.75 4.18 4.60 1awwA10 ILE 56 HB 0.35 -0.10 0.03 -0.04 1.89 2.12 1awwA10 ILE 56 HG12 0.11 -0.16 -0.38 -0.04 1.49 1.01 1awwA10 ILE 56 HG13 0.01 0.02 -0.26 -0.04 1.21 0.94 1awwA10 ILE 56 HG23 -0.09 0.05 -0.28 -0.04 0.93 0.57 1awwA10 ILE 56 HD13 -0.20 0.10 -0.30 -0.04 0.88 0.44 1awwA10 PRO 57 HA -0.99 0.16 0.32 -0.51 4.44 3.41 1awwA10 PRO 57 HB2 -0.47 -0.21 0.10 -0.04 2.28 1.65 1awwA10 PRO 57 HB3 -1.44 0.06 0.05 -0.04 2.02 0.65 1awwA10 PRO 57 HG2 -0.56 0.05 0.10 -0.04 2.03 1.58 1awwA10 PRO 57 HG3 -1.89 0.07 0.06 -0.04 2.03 0.23 1awwA10 PRO 57 HD2 -0.34 0.15 0.18 -0.04 3.68 3.63 1awwA10 PRO 57 HD3 -0.20 0.23 0.14 -0.04 3.65 3.77 1awwA10 SER 58 H -1.03 0.90 0.41 -0.55 8.46 8.19 1awwA10 SER 58 HA -2.58 0.04 0.33 -0.75 4.49 1.52 1awwA10 SER 58 HB2 0.07 -0.02 0.09 -0.04 3.95 4.05 1awwA10 SER 58 HB3 -0.62 0.19 0.22 -0.04 3.93 3.68 1awwA10 ASN 59 H -0.51 -0.02 -0.37 -0.55 8.53 7.08 1awwA10 ASN 59 HA -0.22 0.15 0.54 -0.75 4.76 4.47 1awwA10 ASN 59 HB2 -0.30 0.04 0.03 -0.04 2.88 2.61 1awwA10 ASN 59 HB3 -0.29 -0.02 0.06 -0.04 2.79 2.50 1awwA10 ASN 59 HD21 -0.68 0.03 -0.15 -0.04 7.03 6.18 1awwA10 ASN 59 HD22 -1.14 -0.01 -0.05 -0.04 7.74 6.50 1awwA10 TYR 60 H -0.32 0.03 -0.15 -0.55 8.29 7.30 1awwA10 TYR 60 HA -0.05 0.01 0.43 -0.75 4.56 4.20 1awwA10 TYR 60 HB2 -0.41 0.04 0.15 -0.04 3.06 2.80 1awwA10 TYR 60 HB3 -0.15 -0.01 0.10 -0.04 2.98 2.89 1awwA10 TYR 60 HD2 -0.17 -0.13 0.10 -0.04 7.15 6.91 1awwA10 TYR 60 HE2 -0.14 -0.01 0.00 -0.04 6.85 6.66 1awwA10 VAL 61 H -0.21 0.23 -0.75 -0.55 8.24 6.96 1awwA10 VAL 61 HA 0.06 0.10 0.80 -0.75 4.13 4.33 1awwA10 VAL 61 HB 0.21 0.07 0.02 -0.04 2.12 2.37 1awwA10 VAL 61 HG13 0.08 -0.04 -0.23 -0.04 0.97 0.74 1awwA10 VAL 61 HG23 -0.29 0.02 -0.19 -0.04 0.95 0.44 1awwA10 THR 62 H 0.09 0.21 -0.01 -0.55 8.28 8.01 1awwA10 THR 62 HA 0.09 0.24 0.76 -0.75 4.39 4.73 1awwA10 THR 62 HB 0.01 0.11 -0.22 -0.04 4.32 4.17 1awwA10 THR 62 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1awwA10 GLU 63 H 0.03 0.18 0.10 -0.55 8.60 8.36 1awwA10 GLU 63 HA 0.03 0.25 0.77 -0.75 4.29 4.58 1awwA10 GLU 63 HB2 -0.00 0.07 -0.03 -0.04 2.09 2.09 1awwA10 GLU 63 HB3 -0.01 -0.08 -0.06 -0.04 1.99 1.80 1awwA10 GLU 63 HG2 0.00 0.04 0.01 -0.04 2.34 2.36 1awwA10 GLU 63 HG3 0.03 -0.04 -0.10 -0.04 2.34 2.19 1awwA10 ALA 64 H -0.05 0.38 -0.24 -0.55 8.40 7.94 1awwA10 ALA 64 HA -0.07 0.09 -0.15 -0.75 4.34 3.46 1awwA10 ALA 64 HB3 -0.14 -0.04 -0.06 -0.04 1.41 1.13 1awwA10 GLU 65 H -0.05 -0.09 -0.27 -0.55 8.60 7.65 1awwA10 GLU 65 HA -0.03 0.22 0.74 -0.75 4.29 4.46 1awwA10 GLU 65 HB2 -0.04 -0.15 0.01 -0.04 2.09 1.87 1awwA10 GLU 65 HB3 -0.02 0.13 -0.01 -0.04 1.99 2.05 1awwA10 GLU 65 HG2 -0.04 0.27 -0.34 -0.04 2.34 2.19 1awwA10 GLU 65 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.08 1awwA10 ASP 66 H -0.03 -0.02 0.06 -0.55 8.40 7.87 1awwA10 ASP 66 HA -0.02 0.01 0.31 -0.75 4.63 4.19 1awwA10 ASP 66 HB2 -0.01 -0.16 -0.38 -0.04 2.71 2.11 1awwA10 ASP 66 HB3 -0.01 0.16 -0.03 -0.04 2.70 2.79 1awwA10 SER 67 H -0.01 0.01 0.06 -0.55 8.46 7.97 1awwA10 SER 67 HA -0.01 0.01 0.20 -0.75 4.49 3.94 1awwA10 SER 67 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1awwA10 SER 67 HB3 -0.01 -0.04 -0.19 -0.04 3.93 3.65