============================================================================= 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 64.400 -9.139 -0.778 -99.200 -91.000 TYR 17 0.840 54.163 -7.544 4.119 -99.200 -91.000 TYR 33 0.840 53.757 -2.344 -3.228 -99.200 -91.000 PHE 34 1.000 50.005 5.360 -6.790 -99.200 -91.000 TRP 43 1.040 55.899 -2.925 10.401 -99.200 -91.000 TRP6 43 1.020 55.793 -4.838 8.963 -99.200 -91.000 TRP 44 1.040 55.277 4.151 5.690 -99.200 -91.000 TRP6 44 1.020 56.513 4.603 3.696 -99.200 -91.000 TYR 55 0.840 48.412 -2.688 8.590 -99.200 -91.000 TYR 60 0.840 60.143 -7.039 3.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA29 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 1awwA29 GLY 1 HA3 0.00 -0.03 0.10 -0.51 4.01 3.57 1awwA29 SER 2 H 0.00 0.13 0.02 -0.55 8.46 8.06 1awwA29 SER 2 HA 0.00 0.18 0.82 -0.75 4.49 4.74 1awwA29 SER 2 HB2 0.00 -0.05 -0.08 -0.04 3.95 3.79 1awwA29 SER 2 HB3 0.00 0.05 -0.03 -0.04 3.93 3.91 1awwA29 MET 3 H -0.00 0.22 0.02 -0.55 8.47 8.16 1awwA29 MET 3 HA 0.00 0.14 0.56 -0.75 4.52 4.47 1awwA29 MET 3 HB2 -0.00 -0.02 0.16 -0.04 2.15 2.25 1awwA29 MET 3 HB3 0.00 0.04 0.02 -0.04 2.03 2.05 1awwA29 MET 3 HG2 0.00 0.01 -0.02 -0.04 2.63 2.59 1awwA29 MET 3 HG3 0.00 0.03 -0.05 -0.04 2.56 2.50 1awwA29 MET 3 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 1awwA29 SER 4 H -0.00 0.11 0.05 -0.55 8.46 8.07 1awwA29 SER 4 HA -0.00 0.22 0.74 -0.75 4.49 4.69 1awwA29 SER 4 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.88 1awwA29 SER 4 HB3 -0.01 0.02 0.21 -0.04 3.93 4.11 1awwA29 THR 5 H -0.01 0.10 -0.25 -0.55 8.28 7.58 1awwA29 THR 5 HA -0.02 0.17 0.65 -0.75 4.39 4.43 1awwA29 THR 5 HB -0.01 0.05 0.07 -0.04 4.32 4.40 1awwA29 THR 5 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.95 1awwA29 SER 6 H -0.01 0.10 -0.02 -0.55 8.46 7.98 1awwA29 SER 6 HA -0.00 0.23 0.85 -0.75 4.49 4.81 1awwA29 SER 6 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 1awwA29 SER 6 HB3 0.00 0.01 -0.09 -0.04 3.93 3.81 1awwA29 GLU 7 H -0.02 0.04 0.07 -0.55 8.60 8.14 1awwA29 GLU 7 HA -0.01 0.16 0.70 -0.75 4.29 4.38 1awwA29 GLU 7 HB2 -0.00 -0.06 -0.00 -0.04 2.09 1.99 1awwA29 GLU 7 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.89 1awwA29 GLU 7 HG2 0.00 0.12 -0.53 -0.04 2.34 1.89 1awwA29 GLU 7 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 1awwA29 LEU 8 H -0.03 0.22 -0.03 -0.55 8.37 7.99 1awwA29 LEU 8 HA -0.12 0.09 0.60 -0.75 4.35 4.16 1awwA29 LEU 8 HB2 -0.06 -0.03 -0.42 -0.04 1.64 1.09 1awwA29 LEU 8 HB3 -0.04 -0.01 0.05 -0.04 1.64 1.61 1awwA29 LEU 8 HG -0.07 0.07 -0.17 -0.04 1.64 1.43 1awwA29 LEU 8 HD13 -0.15 -0.02 -0.21 -0.04 0.93 0.52 1awwA29 LEU 8 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1awwA29 LYS 9 H -0.10 0.23 0.12 -0.55 8.42 8.12 1awwA29 LYS 9 HA -0.06 0.16 0.77 -0.75 4.32 4.43 1awwA29 LYS 9 HB2 -0.05 -0.06 0.15 -0.04 1.87 1.87 1awwA29 LYS 9 HB3 -0.03 0.03 -0.17 -0.04 1.79 1.58 1awwA29 LYS 9 HG2 -0.02 -0.11 -0.03 -0.04 1.46 1.26 1awwA29 LYS 9 HG3 -0.00 0.26 -0.11 -0.04 1.46 1.57 1awwA29 LYS 9 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1awwA29 LYS 9 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 1awwA29 LYS 9 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1awwA29 LYS 9 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 1awwA29 LYS 10 H -0.16 0.09 0.20 -0.55 8.42 7.99 1awwA29 LYS 10 HA -0.19 -0.09 0.64 -0.75 4.32 3.92 1awwA29 LYS 10 HB2 -0.28 -0.11 0.17 -0.04 1.87 1.61 1awwA29 LYS 10 HB3 -0.37 0.18 0.30 -0.04 1.79 1.85 1awwA29 LYS 10 HG2 -2.05 0.13 0.10 -0.04 1.46 -0.40 1awwA29 LYS 10 HG3 -0.74 -0.11 0.11 -0.04 1.46 0.67 1awwA29 LYS 10 HD2 -0.43 -0.00 0.04 -0.04 1.69 1.26 1awwA29 LYS 10 HD3 -0.91 0.03 0.01 -0.04 1.68 0.77 1awwA29 LYS 10 HE2 -0.19 0.00 0.07 -0.04 2.99 2.82 1awwA29 LYS 10 HE3 -0.17 -0.07 0.12 -0.04 2.99 2.82 1awwA29 VAL 11 H -0.06 0.46 0.28 -0.55 8.24 8.37 1awwA29 VAL 11 HA 0.03 -0.06 0.62 -0.75 4.13 3.96 1awwA29 VAL 11 HB 0.18 0.11 0.02 -0.04 2.12 2.38 1awwA29 VAL 11 HG13 0.32 -0.01 -0.13 -0.04 0.97 1.10 1awwA29 VAL 11 HG23 0.35 -0.07 -0.20 -0.04 0.95 0.99 1awwA29 VAL 12 H -0.01 0.11 -0.67 -0.55 8.24 7.12 1awwA29 VAL 12 HA -0.19 0.13 0.66 -0.75 4.13 3.98 1awwA29 VAL 12 HB -0.05 0.01 -0.18 -0.04 2.12 1.87 1awwA29 VAL 12 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.66 1awwA29 VAL 12 HG23 -0.08 -0.04 -0.12 -0.04 0.95 0.68 1awwA29 ALA 13 H -0.14 0.27 0.10 -0.55 8.40 8.08 1awwA29 ALA 13 HA 0.16 0.15 0.92 -0.75 4.34 4.81 1awwA29 ALA 13 HB3 0.06 -0.07 -0.03 -0.04 1.41 1.33 1awwA29 LEU 14 H 0.14 0.55 0.34 -0.55 8.37 8.85 1awwA29 LEU 14 HA -0.19 0.03 0.72 -0.75 4.35 4.15 1awwA29 LEU 14 HB2 0.07 -0.00 0.38 -0.04 1.64 2.05 1awwA29 LEU 14 HB3 -0.10 -0.09 0.08 -0.04 1.64 1.49 1awwA29 LEU 14 HG -0.03 0.01 -0.20 -0.04 1.64 1.38 1awwA29 LEU 14 HD13 -0.08 -0.04 -0.04 -0.04 0.93 0.73 1awwA29 LEU 14 HD23 -0.10 -0.03 -0.07 -0.04 0.89 0.64 1awwA29 TYR 15 H 0.33 0.11 0.19 -0.55 8.29 8.37 1awwA29 TYR 15 HA 0.09 0.15 0.79 -0.75 4.56 4.83 1awwA29 TYR 15 HB2 0.22 0.02 0.06 -0.04 3.06 3.32 1awwA29 TYR 15 HB3 0.14 -0.05 0.12 -0.04 2.98 3.15 1awwA29 TYR 15 HD2 -0.11 -0.02 0.02 -0.04 7.15 6.99 1awwA29 TYR 15 HE2 -0.09 0.01 -0.03 -0.04 6.85 6.71 1awwA29 ASP 16 H 0.28 0.09 0.06 -0.55 8.40 8.28 1awwA29 ASP 16 HA 0.19 0.01 0.22 -0.75 4.63 4.30 1awwA29 ASP 16 HB2 0.17 0.00 0.10 -0.04 2.71 2.94 1awwA29 ASP 16 HB3 0.13 -0.01 -0.02 -0.04 2.70 2.76 1awwA29 TYR 17 H 0.16 0.23 -0.20 -0.55 8.29 7.93 1awwA29 TYR 17 HA 0.01 0.10 0.47 -0.75 4.56 4.39 1awwA29 TYR 17 HB2 -0.17 0.21 -0.12 -0.04 3.06 2.93 1awwA29 TYR 17 HB3 0.01 -0.04 -0.11 -0.04 2.98 2.80 1awwA29 TYR 17 HD2 -0.03 0.05 0.03 -0.04 7.15 7.15 1awwA29 TYR 17 HE2 0.13 0.10 -0.02 -0.04 6.85 7.03 1awwA29 MET 18 H 0.01 0.14 0.05 -0.55 8.47 8.12 1awwA29 MET 18 HA -0.18 0.07 0.64 -0.75 4.52 4.29 1awwA29 MET 18 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 1awwA29 MET 18 HB3 -0.06 0.12 0.05 -0.04 2.03 2.10 1awwA29 MET 18 HG2 -0.03 0.07 0.03 -0.04 2.63 2.66 1awwA29 MET 18 HG3 0.00 -0.12 -0.05 -0.04 2.56 2.35 1awwA29 MET 18 HE3 0.00 0.02 0.00 -0.04 2.10 2.08 1awwA29 PRO 19 HA -0.19 -0.12 0.50 -0.51 4.44 4.12 1awwA29 PRO 19 HB2 -0.10 0.06 0.08 -0.04 2.28 2.28 1awwA29 PRO 19 HB3 -0.15 -0.06 0.13 -0.04 2.02 1.90 1awwA29 PRO 19 HG2 -0.09 0.11 0.09 -0.04 2.03 2.10 1awwA29 PRO 19 HG3 -0.14 0.15 0.02 -0.04 2.03 2.01 1awwA29 PRO 19 HD2 -0.10 0.17 0.20 -0.04 3.68 3.91 1awwA29 PRO 19 HD3 -0.17 0.07 0.26 -0.04 3.65 3.77 1awwA29 MET 20 H -0.06 0.02 0.27 -0.55 8.47 8.15 1awwA29 MET 20 HA -0.02 0.24 0.81 -0.75 4.52 4.79 1awwA29 MET 20 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 1awwA29 MET 20 HB3 0.01 0.05 0.06 -0.04 2.03 2.10 1awwA29 MET 20 HG2 -0.00 0.04 -0.29 -0.04 2.63 2.33 1awwA29 MET 20 HG3 0.03 0.07 0.04 -0.04 2.56 2.66 1awwA29 MET 20 HE3 0.08 0.01 -0.03 -0.04 2.10 2.12 1awwA29 ASN 21 H -0.04 -0.11 0.07 -0.55 8.53 7.91 1awwA29 ASN 21 HA -0.03 0.28 0.81 -0.75 4.76 5.06 1awwA29 ASN 21 HB2 -0.02 -0.04 -0.06 -0.04 2.88 2.71 1awwA29 ASN 21 HB3 -0.03 0.00 0.07 -0.04 2.79 2.79 1awwA29 ASN 21 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 1awwA29 ASN 21 HD22 -0.02 0.02 0.03 -0.04 7.74 7.72 1awwA29 ALA 22 H -0.06 0.11 -0.34 -0.55 8.40 7.56 1awwA29 ALA 22 HA -0.09 0.02 0.29 -0.75 4.34 3.81 1awwA29 ALA 22 HB3 -0.06 0.08 -0.04 -0.04 1.41 1.35 1awwA29 ASN 23 H -0.15 -0.08 0.04 -0.55 8.53 7.80 1awwA29 ASN 23 HA -0.45 0.18 0.55 -0.75 4.76 4.29 1awwA29 ASN 23 HB2 -0.07 -0.21 -0.29 -0.04 2.88 2.27 1awwA29 ASN 23 HB3 -0.04 -0.04 -0.12 -0.04 2.79 2.55 1awwA29 ASN 23 HD21 -0.02 -0.12 -0.16 -0.04 7.03 6.69 1awwA29 ASN 23 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1awwA29 ASP 24 H -0.13 -0.08 0.14 -0.55 8.40 7.78 1awwA29 ASP 24 HA 0.06 0.11 0.43 -0.75 4.63 4.48 1awwA29 ASP 24 HB2 -0.37 -0.10 -0.05 -0.04 2.71 2.15 1awwA29 ASP 24 HB3 -1.06 0.18 0.02 -0.04 2.70 1.80 1awwA29 LEU 25 H -0.07 0.54 0.25 -0.55 8.37 8.55 1awwA29 LEU 25 HA -0.10 0.23 0.61 -0.75 4.35 4.34 1awwA29 LEU 25 HB2 0.05 -0.15 -0.27 -0.04 1.64 1.23 1awwA29 LEU 25 HB3 -0.10 0.05 -0.15 -0.04 1.64 1.40 1awwA29 LEU 25 HG 0.02 0.23 -0.23 -0.04 1.64 1.61 1awwA29 LEU 25 HD13 -0.22 -0.02 -0.30 -0.04 0.93 0.34 1awwA29 LEU 25 HD23 -0.04 0.08 -0.32 -0.04 0.89 0.58 1awwA29 GLN 26 H -0.25 -0.03 -0.48 -0.55 8.47 7.16 1awwA29 GLN 26 HA -0.16 -0.05 0.38 -0.75 4.36 3.78 1awwA29 GLN 26 HB2 -0.09 -0.04 -0.20 -0.04 2.15 1.78 1awwA29 GLN 26 HB3 -0.05 0.13 0.11 -0.04 2.02 2.16 1awwA29 GLN 26 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1awwA29 GLN 26 HG3 -0.03 0.07 -0.01 -0.04 2.39 2.39 1awwA29 GLN 26 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.87 1awwA29 GLN 26 HE22 -0.05 0.00 0.02 -0.04 7.69 7.62 1awwA29 LEU 27 H -0.14 0.31 -0.00 -0.55 8.37 7.99 1awwA29 LEU 27 HA 0.05 0.18 0.49 -0.75 4.35 4.32 1awwA29 LEU 27 HB2 0.28 0.01 0.06 -0.04 1.64 1.95 1awwA29 LEU 27 HB3 0.36 0.02 0.09 -0.04 1.64 2.07 1awwA29 LEU 27 HG -0.81 0.08 -0.25 -0.04 1.64 0.62 1awwA29 LEU 27 HD13 -0.03 0.07 -0.16 -0.04 0.93 0.77 1awwA29 LEU 27 HD23 0.26 -0.00 -0.07 -0.04 0.89 1.03 1awwA29 ARG 28 H 0.40 0.27 0.04 -0.55 8.46 8.62 1awwA29 ARG 28 HA 0.15 -0.05 0.32 -0.75 4.34 4.01 1awwA29 ARG 28 HB2 0.16 0.11 -0.65 -0.04 1.90 1.48 1awwA29 ARG 28 HB3 0.12 -0.02 -0.14 -0.04 1.80 1.73 1awwA29 ARG 28 HG2 0.09 -0.09 0.12 -0.04 1.67 1.75 1awwA29 ARG 28 HG3 0.08 0.07 0.05 -0.04 1.67 1.83 1awwA29 ARG 28 HD2 0.06 0.02 -0.04 -0.04 3.22 3.23 1awwA29 ARG 28 HD3 0.05 0.07 0.01 -0.04 3.22 3.32 1awwA29 LYS 29 H 0.07 0.16 0.02 -0.55 8.42 8.12 1awwA29 LYS 29 HA -0.01 0.37 0.60 -0.75 4.32 4.52 1awwA29 LYS 29 HB2 0.01 -0.14 -0.06 -0.04 1.87 1.64 1awwA29 LYS 29 HB3 0.01 -0.07 0.15 -0.04 1.79 1.83 1awwA29 LYS 29 HG2 -0.07 -0.09 -0.07 -0.04 1.46 1.19 1awwA29 LYS 29 HG3 -0.16 0.24 0.16 -0.04 1.46 1.65 1awwA29 LYS 29 HD2 -0.26 -0.03 0.05 -0.04 1.69 1.41 1awwA29 LYS 29 HD3 -0.23 -0.05 0.15 -0.04 1.68 1.52 1awwA29 LYS 29 HE2 0.03 -0.08 0.04 -0.04 2.99 2.93 1awwA29 LYS 29 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1awwA29 GLY 30 H -0.05 0.66 0.18 -0.55 8.43 8.66 1awwA29 GLY 30 HA2 -0.06 0.01 0.40 -0.51 4.01 3.86 1awwA29 GLY 30 HA3 -0.04 0.13 0.72 -0.51 4.01 4.31 1awwA29 ASP 31 H -0.02 0.00 -0.70 -0.55 8.40 7.13 1awwA29 ASP 31 HA -0.07 0.11 0.52 -0.75 4.63 4.43 1awwA29 ASP 31 HB2 0.06 -0.11 -0.16 -0.04 2.71 2.47 1awwA29 ASP 31 HB3 0.02 0.08 -0.06 -0.04 2.70 2.70 1awwA29 GLU 32 H -0.18 0.14 0.21 -0.55 8.60 8.22 1awwA29 GLU 32 HA -0.58 0.11 1.00 -0.75 4.29 4.07 1awwA29 GLU 32 HB2 -0.13 -0.05 0.08 -0.04 2.09 1.94 1awwA29 GLU 32 HB3 -0.17 0.07 0.03 -0.04 1.99 1.88 1awwA29 GLU 32 HG2 -0.10 0.27 0.05 -0.04 2.34 2.52 1awwA29 GLU 32 HG3 -0.15 -0.05 -0.42 -0.04 2.34 1.67 1awwA29 TYR 33 H -0.20 0.65 0.29 -0.55 8.29 8.48 1awwA29 TYR 33 HA 0.20 0.15 0.91 -0.75 4.56 5.07 1awwA29 TYR 33 HB2 0.16 -0.07 -0.12 -0.04 3.06 2.99 1awwA29 TYR 33 HB3 0.18 0.20 0.02 -0.04 2.98 3.33 1awwA29 TYR 33 HD2 0.14 0.00 -0.21 -0.04 7.15 7.04 1awwA29 TYR 33 HE2 0.11 0.01 -0.20 -0.04 6.85 6.74 1awwA29 PHE 34 H 0.45 0.84 0.35 -0.55 8.34 9.44 1awwA29 PHE 34 HA 0.07 0.06 0.94 -0.75 4.62 4.94 1awwA29 PHE 34 HB2 0.08 0.10 0.14 -0.04 3.15 3.43 1awwA29 PHE 34 HB3 0.04 0.04 -0.03 -0.04 3.06 3.07 1awwA29 PHE 34 HD2 0.05 0.01 -0.20 -0.04 7.28 7.10 1awwA29 PHE 34 HE2 0.02 -0.00 -0.07 -0.04 7.38 7.29 1awwA29 PHE 34 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 1awwA29 ILE 35 H -0.01 0.21 0.05 -0.55 8.25 7.95 1awwA29 ILE 35 HA -0.00 -0.05 0.59 -0.75 4.18 3.96 1awwA29 ILE 35 HB -0.19 0.15 0.13 -0.04 1.89 1.95 1awwA29 ILE 35 HG12 0.05 -0.11 0.00 -0.04 1.49 1.39 1awwA29 ILE 35 HG13 -0.09 0.07 -0.05 -0.04 1.21 1.11 1awwA29 ILE 35 HG23 -0.83 -0.02 -0.09 -0.04 0.93 -0.05 1awwA29 ILE 35 HD13 0.37 -0.03 -0.18 -0.04 0.88 1.01 1awwA29 LEU 36 H -0.10 0.04 0.21 -0.55 8.37 7.96 1awwA29 LEU 36 HA -0.03 0.20 0.88 -0.75 4.35 4.64 1awwA29 LEU 36 HB2 0.01 0.32 0.29 -0.04 1.64 2.22 1awwA29 LEU 36 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1awwA29 LEU 36 HG 0.03 0.03 -0.01 -0.04 1.64 1.64 1awwA29 LEU 36 HD13 0.08 -0.05 -0.28 -0.04 0.93 0.64 1awwA29 LEU 36 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1awwA29 GLU 37 H -0.24 0.01 0.23 -0.55 8.60 8.05 1awwA29 GLU 37 HA -0.18 0.17 0.47 -0.75 4.29 3.99 1awwA29 GLU 37 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.04 1awwA29 GLU 37 HB3 -0.06 0.28 -0.13 -0.04 1.99 2.04 1awwA29 GLU 37 HG2 -0.03 0.02 -0.13 -0.04 2.34 2.17 1awwA29 GLU 37 HG3 -0.02 -0.23 -0.20 -0.04 2.34 1.85 1awwA29 GLU 38 H -0.10 0.24 0.06 -0.55 8.60 8.26 1awwA29 GLU 38 HA -0.16 0.17 0.82 -0.75 4.29 4.37 1awwA29 GLU 38 HB2 0.25 -0.01 0.16 -0.04 2.09 2.45 1awwA29 GLU 38 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1awwA29 GLU 38 HG2 -0.00 0.02 0.10 -0.04 2.34 2.41 1awwA29 GLU 38 HG3 0.03 0.03 0.12 -0.04 2.34 2.47 1awwA29 SER 39 H 0.11 0.13 -0.27 -0.55 8.46 7.88 1awwA29 SER 39 HA 0.07 0.05 0.29 -0.75 4.49 4.14 1awwA29 SER 39 HB2 0.18 -0.12 -0.04 -0.04 3.95 3.93 1awwA29 SER 39 HB3 0.06 0.04 -0.07 -0.04 3.93 3.92 1awwA29 ASN 40 H 0.21 0.23 -0.21 -0.55 8.53 8.22 1awwA29 ASN 40 HA 0.10 0.23 0.88 -0.75 4.76 5.21 1awwA29 ASN 40 HB2 0.02 -0.02 -0.10 -0.04 2.88 2.74 1awwA29 ASN 40 HB3 0.17 -0.10 0.16 -0.04 2.79 2.99 1awwA29 ASN 40 HD21 0.15 -0.05 -0.00 -0.04 7.03 7.08 1awwA29 ASN 40 HD22 0.07 0.01 0.01 -0.04 7.74 7.79 1awwA29 LEU 41 H 0.19 0.31 -0.28 -0.55 8.37 8.05 1awwA29 LEU 41 HA 0.25 -0.00 0.31 -0.75 4.35 4.16 1awwA29 LEU 41 HB2 0.08 -0.03 -0.07 -0.04 1.64 1.58 1awwA29 LEU 41 HB3 0.04 0.01 0.06 -0.04 1.64 1.70 1awwA29 LEU 41 HG 0.15 0.06 0.09 -0.04 1.64 1.89 1awwA29 LEU 41 HD13 0.06 0.00 0.02 -0.04 0.93 0.98 1awwA29 LEU 41 HD23 0.13 -0.01 0.02 -0.04 0.89 0.99 1awwA29 PRO 42 HA -0.33 -0.04 0.44 -0.51 4.44 4.01 1awwA29 PRO 42 HB2 -0.19 -0.00 0.05 -0.04 2.28 2.09 1awwA29 PRO 42 HB3 -0.17 -0.02 0.16 -0.04 2.02 1.96 1awwA29 PRO 42 HG2 0.20 0.05 0.09 -0.04 2.03 2.33 1awwA29 PRO 42 HG3 0.04 0.00 0.09 -0.04 2.03 2.11 1awwA29 PRO 42 HD2 0.09 0.10 -0.32 -0.04 3.68 3.50 1awwA29 PRO 42 HD3 0.01 0.05 0.11 -0.04 3.65 3.78 1awwA29 TRP 43 H 0.13 1.03 -0.31 -0.55 7.97 8.28 1awwA29 TRP 43 HA -0.14 0.03 0.74 -0.75 4.62 4.49 1awwA29 TRP 43 HB2 -0.10 0.06 0.03 -0.04 3.23 3.17 1awwA29 TRP 43 HB3 -0.13 -0.03 -0.02 -0.04 3.23 3.02 1awwA29 TRP 43 HD1 -0.07 0.09 -0.05 -0.04 7.22 7.14 1awwA29 TRP 43 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.07 1awwA29 TRP 43 HE3 -0.01 -0.08 -0.14 -0.04 7.59 7.32 1awwA29 TRP 43 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.32 1awwA29 TRP 43 HZ3 -0.46 -0.01 -0.03 -0.04 7.13 6.58 1awwA29 TRP 43 HH2 -0.30 0.01 -0.00 -0.04 7.19 6.86 1awwA29 TRP 44 H 0.39 -0.02 0.11 -0.55 7.97 7.90 1awwA29 TRP 44 HA 0.08 0.07 0.85 -0.75 4.62 4.87 1awwA29 TRP 44 HB2 0.11 0.20 0.07 -0.04 3.23 3.58 1awwA29 TRP 44 HB3 0.11 -0.13 0.11 -0.04 3.23 3.28 1awwA29 TRP 44 HD1 0.05 0.01 0.08 -0.04 7.22 7.32 1awwA29 TRP 44 HE1 0.02 -0.06 0.01 -0.04 10.20 10.13 1awwA29 TRP 44 HE3 0.08 -0.06 -0.11 -0.04 7.59 7.46 1awwA29 TRP 44 HZ2 0.01 -0.02 -0.05 -0.04 7.44 7.34 1awwA29 TRP 44 HZ3 0.05 0.03 -0.12 -0.04 7.13 7.04 1awwA29 TRP 44 HH2 0.01 0.02 -0.07 -0.04 7.19 7.10 1awwA29 ARG 45 H 0.21 0.23 0.11 -0.55 8.46 8.46 1awwA29 ARG 45 HA 0.34 0.57 1.04 -0.75 4.34 5.54 1awwA29 ARG 45 HB2 0.18 -0.02 -0.07 -0.04 1.90 1.95 1awwA29 ARG 45 HB3 0.09 -0.09 0.19 -0.04 1.80 1.95 1awwA29 ARG 45 HG2 0.13 0.05 0.05 -0.04 1.67 1.86 1awwA29 ARG 45 HG3 0.21 0.04 0.03 -0.04 1.67 1.91 1awwA29 ARG 45 HD2 0.08 -0.03 0.00 -0.04 3.22 3.23 1awwA29 ARG 45 HD3 0.06 -0.03 0.04 -0.04 3.22 3.25 1awwA29 ALA 46 H 0.26 0.12 -0.08 -0.55 8.40 8.15 1awwA29 ALA 46 HA 0.11 0.11 0.93 -0.75 4.34 4.73 1awwA29 ALA 46 HB3 0.25 0.01 -0.14 -0.04 1.41 1.48 1awwA29 ARG 47 H 0.20 0.70 0.41 -0.55 8.46 9.22 1awwA29 ARG 47 HA 0.07 0.25 1.13 -0.75 4.34 5.04 1awwA29 ARG 47 HB2 0.10 -0.02 0.07 -0.04 1.90 2.01 1awwA29 ARG 47 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 1awwA29 ARG 47 HG2 0.03 -0.07 -0.78 -0.04 1.67 0.81 1awwA29 ARG 47 HG3 0.07 -0.05 -0.66 -0.04 1.67 0.99 1awwA29 ARG 47 HD2 0.04 0.01 -0.16 -0.04 3.22 3.07 1awwA29 ARG 47 HD3 0.04 0.01 -0.12 -0.04 3.22 3.11 1awwA29 ASP 48 H 0.07 0.29 0.28 -0.55 8.40 8.48 1awwA29 ASP 48 HA 0.39 0.19 0.72 -0.75 4.63 5.18 1awwA29 ASP 48 HB2 0.18 -0.04 0.23 -0.04 2.71 3.03 1awwA29 ASP 48 HB3 0.06 0.24 0.11 -0.04 2.70 3.07 1awwA29 LYS 49 H 0.17 0.22 0.16 -0.55 8.42 8.41 1awwA29 LYS 49 HA 0.04 0.19 0.63 -0.75 4.32 4.43 1awwA29 LYS 49 HB2 0.14 0.03 0.16 -0.04 1.87 2.15 1awwA29 LYS 49 HB3 0.07 0.02 0.13 -0.04 1.79 1.97 1awwA29 LYS 49 HG2 0.18 0.03 0.02 -0.04 1.46 1.64 1awwA29 LYS 49 HG3 0.10 0.00 0.06 -0.04 1.46 1.58 1awwA29 LYS 49 HD2 0.00 0.02 0.14 -0.04 1.69 1.81 1awwA29 LYS 49 HD3 0.04 -0.00 0.04 -0.04 1.68 1.72 1awwA29 LYS 49 HE2 0.04 -0.01 0.06 -0.04 2.99 3.04 1awwA29 LYS 49 HE3 0.03 -0.00 0.14 -0.04 2.99 3.11 1awwA29 ASN 50 H 0.04 -0.08 -0.47 -0.55 8.53 7.47 1awwA29 ASN 50 HA 0.00 0.25 0.85 -0.75 4.76 5.11 1awwA29 ASN 50 HB2 0.02 -0.09 0.03 -0.04 2.88 2.80 1awwA29 ASN 50 HB3 0.00 0.06 -0.02 -0.04 2.79 2.79 1awwA29 ASN 50 HD21 0.04 0.04 -0.06 -0.04 7.03 7.02 1awwA29 ASN 50 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.72 1awwA29 GLY 51 H -0.01 -0.09 0.01 -0.55 8.43 7.79 1awwA29 GLY 51 HA2 -0.05 0.05 0.23 -0.51 4.01 3.72 1awwA29 GLY 51 HA3 -0.03 0.24 0.86 -0.51 4.01 4.57 1awwA29 GLN 52 H -0.00 -0.13 0.16 -0.55 8.47 7.95 1awwA29 GLN 52 HA -0.01 0.23 0.90 -0.75 4.36 4.72 1awwA29 GLN 52 HB2 -0.01 -0.14 0.01 -0.04 2.15 1.97 1awwA29 GLN 52 HB3 -0.02 0.12 -0.05 -0.04 2.02 2.03 1awwA29 GLN 52 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 1awwA29 GLN 52 HG3 -0.02 0.03 -0.41 -0.04 2.39 1.96 1awwA29 GLN 52 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.90 1awwA29 GLN 52 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 1awwA29 GLU 53 H -0.01 0.17 0.17 -0.55 8.60 8.38 1awwA29 GLU 53 HA 0.04 0.26 0.92 -0.75 4.29 4.75 1awwA29 GLU 53 HB2 0.05 0.07 -0.05 -0.04 2.09 2.12 1awwA29 GLU 53 HB3 0.03 -0.03 -0.11 -0.04 1.99 1.84 1awwA29 GLU 53 HG2 0.00 -0.03 0.05 -0.04 2.34 2.33 1awwA29 GLU 53 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1awwA29 GLY 54 H 0.07 0.58 0.21 -0.55 8.43 8.74 1awwA29 GLY 54 HA2 -0.17 0.12 0.45 -0.51 4.01 3.91 1awwA29 GLY 54 HA3 -0.08 -0.01 0.19 -0.51 4.01 3.60 1awwA29 TYR 55 H 0.03 0.11 0.03 -0.55 8.29 7.92 1awwA29 TYR 55 HA 0.22 0.52 1.05 -0.75 4.56 5.60 1awwA29 TYR 55 HB2 0.18 -0.16 -0.10 -0.04 3.06 2.93 1awwA29 TYR 55 HB3 0.33 -0.05 -0.01 -0.04 2.98 3.20 1awwA29 TYR 55 HD2 0.02 0.11 -0.23 -0.04 7.15 7.01 1awwA29 TYR 55 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1awwA29 ILE 56 H 0.46 0.15 0.12 -0.55 8.25 8.43 1awwA29 ILE 56 HA 0.36 0.17 0.71 -0.75 4.18 4.67 1awwA29 ILE 56 HB 0.39 -0.13 -0.08 -0.04 1.89 2.03 1awwA29 ILE 56 HG12 -0.05 0.05 -0.26 -0.04 1.49 1.18 1awwA29 ILE 56 HG13 0.11 0.20 -0.24 -0.04 1.21 1.24 1awwA29 ILE 56 HG23 0.25 0.03 -0.28 -0.04 0.93 0.89 1awwA29 ILE 56 HD13 0.16 -0.05 -0.54 -0.04 0.88 0.41 1awwA29 PRO 57 HA -1.01 0.26 0.70 -0.51 4.44 3.88 1awwA29 PRO 57 HB2 -0.44 -0.21 0.17 -0.04 2.28 1.76 1awwA29 PRO 57 HB3 -1.87 0.09 0.17 -0.04 2.02 0.37 1awwA29 PRO 57 HG2 -1.08 0.04 0.12 -0.04 2.03 1.08 1awwA29 PRO 57 HG3 -1.34 0.06 0.09 -0.04 2.03 0.80 1awwA29 PRO 57 HD2 -0.18 0.14 0.16 -0.04 3.68 3.76 1awwA29 PRO 57 HD3 0.02 0.10 0.04 -0.04 3.65 3.76 1awwA29 SER 58 H -0.74 0.63 0.22 -0.55 8.46 8.02 1awwA29 SER 58 HA -1.10 0.03 0.28 -0.75 4.49 2.94 1awwA29 SER 58 HB2 -0.62 -0.06 0.15 -0.04 3.95 3.37 1awwA29 SER 58 HB3 -0.66 -0.03 -0.04 -0.04 3.93 3.16 1awwA29 ASN 59 H -0.43 0.07 -0.25 -0.55 8.53 7.38 1awwA29 ASN 59 HA -0.21 0.12 0.47 -0.75 4.76 4.38 1awwA29 ASN 59 HB2 -0.20 0.02 0.04 -0.04 2.88 2.69 1awwA29 ASN 59 HB3 -0.25 -0.02 0.10 -0.04 2.79 2.58 1awwA29 ASN 59 HD21 -0.30 0.02 -0.11 -0.04 7.03 6.60 1awwA29 ASN 59 HD22 -0.14 -0.02 -0.03 -0.04 7.74 7.51 1awwA29 TYR 60 H -0.10 0.04 -0.17 -0.55 8.29 7.51 1awwA29 TYR 60 HA -0.04 -0.04 0.40 -0.75 4.56 4.13 1awwA29 TYR 60 HB2 -0.31 0.08 0.19 -0.04 3.06 2.98 1awwA29 TYR 60 HB3 -0.05 -0.04 0.02 -0.04 2.98 2.88 1awwA29 TYR 60 HD2 -0.17 -0.03 0.06 -0.04 7.15 6.97 1awwA29 TYR 60 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.76 1awwA29 VAL 61 H -0.08 0.29 -0.63 -0.55 8.24 7.26 1awwA29 VAL 61 HA 0.07 0.10 0.88 -0.75 4.13 4.42 1awwA29 VAL 61 HB 0.17 0.03 -0.00 -0.04 2.12 2.27 1awwA29 VAL 61 HG13 0.32 -0.06 -0.22 -0.04 0.97 0.98 1awwA29 VAL 61 HG23 -0.06 0.05 -0.16 -0.04 0.95 0.74 1awwA29 THR 62 H 0.02 0.18 -0.03 -0.55 8.28 7.90 1awwA29 THR 62 HA -0.01 0.26 0.77 -0.75 4.39 4.66 1awwA29 THR 62 HB -0.03 0.12 -0.21 -0.04 4.32 4.15 1awwA29 THR 62 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.09 1awwA29 GLU 63 H -0.01 0.16 0.09 -0.55 8.60 8.30 1awwA29 GLU 63 HA 0.02 0.25 0.68 -0.75 4.29 4.49 1awwA29 GLU 63 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 1awwA29 GLU 63 HB3 -0.01 -0.04 -0.01 -0.04 1.99 1.89 1awwA29 GLU 63 HG2 0.02 0.07 -0.03 -0.04 2.34 2.36 1awwA29 GLU 63 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1awwA29 ALA 64 H -0.03 0.39 -0.14 -0.55 8.40 8.07 1awwA29 ALA 64 HA -0.09 0.06 -0.18 -0.75 4.34 3.38 1awwA29 ALA 64 HB3 -0.13 0.03 -0.13 -0.04 1.41 1.14 1awwA29 GLU 65 H -0.04 -0.01 -0.62 -0.55 8.60 7.38 1awwA29 GLU 65 HA -0.04 0.17 0.75 -0.75 4.29 4.42 1awwA29 GLU 65 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 1awwA29 GLU 65 HB3 -0.02 0.06 0.00 -0.04 1.99 1.99 1awwA29 GLU 65 HG2 -0.03 0.06 -0.07 -0.04 2.34 2.26 1awwA29 GLU 65 HG3 -0.05 -0.09 -0.34 -0.04 2.34 1.82 1awwA29 ASP 66 H -0.04 0.21 -0.01 -0.55 8.40 8.01 1awwA29 ASP 66 HA -0.03 0.01 0.43 -0.75 4.63 4.29 1awwA29 ASP 66 HB2 -0.04 -0.03 0.02 -0.04 2.71 2.63 1awwA29 ASP 66 HB3 -0.05 0.04 0.05 -0.04 2.70 2.71 1awwA29 SER 67 H -0.02 0.17 0.08 -0.55 8.46 8.14 1awwA29 SER 67 HA -0.02 0.16 0.40 -0.75 4.49 4.28 1awwA29 SER 67 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 1awwA29 SER 67 HB3 -0.02 0.14 -0.23 -0.04 3.93 3.78