============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 10 0.840 -0.016 15.637 -12.941 -99.200 -91.000 HIS 14 0.900 -0.244 8.773 -10.148 -99.200 -91.000 PHE 17 1.000 -9.023 2.655 -7.610 -99.200 -91.000 TRP 22 1.040 -10.799 -2.455 -1.145 -99.200 -91.000 TRP6 22 1.020 -8.925 -2.360 -2.575 -99.200 -91.000 TYR 33 0.840 -5.057 0.907 -2.894 -99.200 -91.000 TYR 41 0.840 1.967 0.402 4.341 -99.200 -91.000 TYR 49 0.840 21.693 -6.762 7.888 -99.200 -91.000 TRP 51 1.040 22.225 -4.894 13.788 -99.200 -91.000 TRP6 51 1.020 23.203 -5.243 15.907 -99.200 -91.000 HIS 54 0.900 15.061 -11.421 17.538 -99.200 -91.000 HIS 55 0.900 16.036 -9.672 9.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v65A16 GLY 1 HA2 -0.01 -0.16 0.20 -0.51 4.01 3.53 1v65A16 GLY 1 HA3 -0.00 0.02 0.17 -0.51 4.01 3.69 1v65A16 SER 2 H -0.01 -0.09 0.08 -0.55 8.46 7.90 1v65A16 SER 2 HA -0.00 0.29 0.97 -0.75 4.49 5.00 1v65A16 SER 2 HB2 -0.01 -0.21 0.19 -0.04 3.95 3.88 1v65A16 SER 2 HB3 -0.01 0.06 0.05 -0.04 3.93 3.99 1v65A16 SER 3 H -0.01 -0.01 0.21 -0.55 8.46 8.11 1v65A16 SER 3 HA -0.00 0.24 0.64 -0.75 4.49 4.62 1v65A16 SER 3 HB2 -0.00 -0.02 -0.11 -0.04 3.95 3.78 1v65A16 SER 3 HB3 -0.00 0.03 0.19 -0.04 3.93 4.11 1v65A16 GLY 4 H -0.00 0.03 0.13 -0.55 8.43 8.04 1v65A16 GLY 4 HA2 -0.00 0.07 0.34 -0.51 4.01 3.90 1v65A16 GLY 4 HA3 -0.00 0.13 0.40 -0.51 4.01 4.03 1v65A16 SER 5 H -0.01 -0.13 -0.46 -0.55 8.46 7.32 1v65A16 SER 5 HA -0.01 0.02 0.25 -0.75 4.49 4.00 1v65A16 SER 5 HB2 -0.01 -0.05 -0.38 -0.04 3.95 3.47 1v65A16 SER 5 HB3 -0.01 0.05 0.21 -0.04 3.93 4.14 1v65A16 SER 6 H -0.00 0.26 -0.49 -0.55 8.46 7.68 1v65A16 SER 6 HA -0.00 0.20 0.86 -0.75 4.49 4.79 1v65A16 SER 6 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.94 1v65A16 SER 6 HB3 0.00 -0.14 0.11 -0.04 3.93 3.86 1v65A16 GLY 7 H 0.00 0.15 0.00 -0.55 8.43 8.04 1v65A16 GLY 7 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1v65A16 GLY 7 HA3 0.00 0.21 0.93 -0.51 4.01 4.64 1v65A16 VAL 8 H 0.00 0.29 -0.07 -0.55 8.24 7.92 1v65A16 VAL 8 HA 0.02 0.19 0.93 -0.75 4.13 4.52 1v65A16 VAL 8 HB 0.03 -0.15 0.02 -0.04 2.12 1.98 1v65A16 VAL 8 HG13 0.00 0.04 -0.16 -0.04 0.97 0.81 1v65A16 VAL 8 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 1v65A16 THR 9 H 0.07 0.17 0.09 -0.55 8.28 8.06 1v65A16 THR 9 HA 0.01 0.24 0.74 -0.75 4.39 4.62 1v65A16 THR 9 HB 0.04 0.01 0.08 -0.04 4.32 4.41 1v65A16 THR 9 HG23 0.00 0.01 0.06 -0.04 1.22 1.26 1v65A16 TYR 10 H 0.12 0.15 -0.05 -0.55 8.29 7.97 1v65A16 TYR 10 HA 0.01 0.21 0.77 -0.75 4.56 4.80 1v65A16 TYR 10 HB2 0.01 -0.04 0.10 -0.04 3.06 3.08 1v65A16 TYR 10 HB3 0.03 0.05 0.14 -0.04 2.98 3.16 1v65A16 TYR 10 HD2 0.06 -0.00 0.03 -0.04 7.15 7.20 1v65A16 TYR 10 HE2 0.03 0.02 0.02 -0.04 6.85 6.87 1v65A16 ASP 11 H -0.05 0.19 -0.69 -0.55 8.40 7.30 1v65A16 ASP 11 HA -0.59 0.18 0.85 -0.75 4.63 4.31 1v65A16 ASP 11 HB2 -0.18 -0.05 -0.12 -0.04 2.71 2.32 1v65A16 ASP 11 HB3 -0.15 0.07 0.14 -0.04 2.70 2.72 1v65A16 ASP 12 H -0.07 0.08 -0.20 -0.55 8.40 7.66 1v65A16 ASP 12 HA -0.04 0.29 0.90 -0.75 4.63 5.03 1v65A16 ASP 12 HB2 -0.04 0.03 0.06 -0.04 2.71 2.71 1v65A16 ASP 12 HB3 -0.06 0.06 -0.07 -0.04 2.70 2.59 1v65A16 VAL 13 H 0.07 0.01 -0.01 -0.55 8.24 7.75 1v65A16 VAL 13 HA -0.04 0.24 0.82 -0.75 4.13 4.40 1v65A16 VAL 13 HB -0.06 0.00 0.20 -0.04 2.12 2.21 1v65A16 VAL 13 HG13 -0.08 0.04 -0.09 -0.04 0.97 0.79 1v65A16 VAL 13 HG23 -0.08 -0.00 -0.01 -0.04 0.95 0.82 1v65A16 HIS 14 H 0.16 0.19 -0.59 -0.55 8.41 7.62 1v65A16 HIS 14 HA -0.02 0.16 0.76 -0.75 4.63 4.78 1v65A16 HIS 14 HB2 -0.01 0.05 -0.00 -0.04 3.26 3.25 1v65A16 HIS 14 HB3 0.00 0.06 0.02 -0.04 3.20 3.24 1v65A16 HIS 14 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 1v65A16 HIS 14 HE1 0.07 0.18 0.11 -0.04 7.75 8.06 1v65A16 MET 15 H -0.11 0.27 -0.08 -0.55 8.47 8.00 1v65A16 MET 15 HA -0.56 -0.01 0.25 -0.75 4.52 3.45 1v65A16 MET 15 HB2 0.17 0.26 -0.16 -0.04 2.15 2.38 1v65A16 MET 15 HB3 0.57 -0.03 0.19 -0.04 2.03 2.72 1v65A16 MET 15 HG2 0.34 0.02 -0.09 -0.04 2.63 2.86 1v65A16 MET 15 HG3 0.43 -0.03 -0.00 -0.04 2.56 2.92 1v65A16 MET 15 HE3 0.05 0.02 0.02 -0.04 2.10 2.15 1v65A16 ASN 16 H -0.38 0.08 -0.27 -0.55 8.53 7.41 1v65A16 ASN 16 HA 0.00 0.26 0.55 -0.75 4.76 4.82 1v65A16 ASN 16 HB2 -0.05 -0.00 0.09 -0.04 2.88 2.89 1v65A16 ASN 16 HB3 -0.05 0.11 -0.08 -0.04 2.79 2.72 1v65A16 ASN 16 HD21 -0.08 -0.01 0.03 -0.04 7.03 6.92 1v65A16 ASN 16 HD22 -0.06 -0.03 0.14 -0.04 7.74 7.75 1v65A16 PHE 17 H -0.08 0.42 -0.47 -0.55 8.34 7.65 1v65A16 PHE 17 HA 0.05 0.01 0.57 -0.75 4.62 4.50 1v65A16 PHE 17 HB2 0.05 0.07 0.03 -0.04 3.15 3.26 1v65A16 PHE 17 HB3 0.13 -0.01 -0.19 -0.04 3.06 2.95 1v65A16 PHE 17 HD2 0.15 0.08 -0.10 -0.04 7.28 7.38 1v65A16 PHE 17 HE2 0.12 0.04 -0.04 -0.04 7.38 7.46 1v65A16 PHE 17 HZ 0.06 0.01 -0.03 -0.04 7.32 7.33 1v65A16 THR 18 H 0.11 0.13 0.16 -0.55 8.28 8.13 1v65A16 THR 18 HA 0.01 0.22 0.40 -0.75 4.39 4.26 1v65A16 THR 18 HB 0.02 -0.10 0.21 -0.04 4.32 4.41 1v65A16 THR 18 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 1v65A16 GLU 19 H 0.01 0.19 0.15 -0.55 8.60 8.41 1v65A16 GLU 19 HA 0.03 0.17 0.40 -0.75 4.29 4.14 1v65A16 GLU 19 HB2 -0.01 0.00 0.17 -0.04 2.09 2.22 1v65A16 GLU 19 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 1v65A16 GLU 19 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1v65A16 GLU 19 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 1v65A16 GLU 20 H 0.05 0.05 -0.12 -0.55 8.60 8.04 1v65A16 GLU 20 HA 0.06 0.16 0.43 -0.75 4.29 4.18 1v65A16 GLU 20 HB2 0.04 -0.05 0.11 -0.04 2.09 2.15 1v65A16 GLU 20 HB3 0.04 0.05 -0.07 -0.04 1.99 1.98 1v65A16 GLU 20 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1v65A16 GLU 20 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 1v65A16 GLU 21 H 0.10 0.00 -0.28 -0.55 8.60 7.88 1v65A16 GLU 21 HA 0.07 0.12 0.39 -0.75 4.29 4.11 1v65A16 GLU 21 HB2 0.16 -0.15 0.09 -0.04 2.09 2.15 1v65A16 GLU 21 HB3 0.27 0.05 -0.12 -0.04 1.99 2.15 1v65A16 GLU 21 HG2 0.12 0.06 0.01 -0.04 2.34 2.48 1v65A16 GLU 21 HG3 0.09 -0.01 -0.00 -0.04 2.34 2.37 1v65A16 TRP 22 H 0.25 0.45 -0.48 -0.55 7.97 7.65 1v65A16 TRP 22 HA -0.14 -0.03 0.26 -0.75 4.62 3.96 1v65A16 TRP 22 HB2 -0.10 0.17 -0.01 -0.04 3.23 3.25 1v65A16 TRP 22 HB3 -0.06 0.14 0.03 -0.04 3.23 3.30 1v65A16 TRP 22 HD1 -0.05 0.01 -0.11 -0.04 7.22 7.03 1v65A16 TRP 22 HE1 -0.04 -0.01 -0.03 -0.04 10.20 10.08 1v65A16 TRP 22 HE3 -0.30 0.00 -0.06 -0.04 7.59 7.19 1v65A16 TRP 22 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.45 1v65A16 TRP 22 HZ3 -0.29 -0.03 -0.06 -0.04 7.13 6.70 1v65A16 TRP 22 HH2 0.10 0.06 0.04 -0.04 7.19 7.35 1v65A16 ASP 23 H 0.09 0.26 -0.61 -0.55 8.40 7.60 1v65A16 ASP 23 HA -0.11 0.10 0.56 -0.75 4.63 4.41 1v65A16 ASP 23 HB2 0.03 0.17 0.13 -0.04 2.71 3.00 1v65A16 ASP 23 HB3 -0.02 -0.03 -0.00 -0.04 2.70 2.61 1v65A16 LEU 24 H -0.04 0.22 -0.27 -0.55 8.37 7.73 1v65A16 LEU 24 HA -0.08 0.15 0.70 -0.75 4.35 4.37 1v65A16 LEU 24 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1v65A16 LEU 24 HB3 -0.03 -0.04 0.17 -0.04 1.64 1.69 1v65A16 LEU 24 HG -0.01 0.09 0.04 -0.04 1.64 1.72 1v65A16 LEU 24 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.80 1v65A16 LEU 24 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1v65A16 LEU 25 H -0.27 0.20 -0.73 -0.55 8.37 7.02 1v65A16 LEU 25 HA -0.27 0.08 0.73 -0.75 4.35 4.13 1v65A16 LEU 25 HB2 -0.69 0.29 0.04 -0.04 1.64 1.24 1v65A16 LEU 25 HB3 -0.60 -0.17 0.07 -0.04 1.64 0.89 1v65A16 LEU 25 HG -0.31 0.26 -0.22 -0.04 1.64 1.32 1v65A16 LEU 25 HD13 -0.64 -0.01 -0.14 -0.04 0.93 0.10 1v65A16 LEU 25 HD23 -0.85 -0.04 -0.02 -0.04 0.89 -0.07 1v65A16 ASP 26 H -0.28 -0.00 0.17 -0.55 8.40 7.73 1v65A16 ASP 26 HA -0.17 0.35 0.82 -0.75 4.63 4.88 1v65A16 ASP 26 HB2 -0.13 -0.12 0.14 -0.04 2.71 2.56 1v65A16 ASP 26 HB3 -0.11 -0.11 0.23 -0.04 2.70 2.67 1v65A16 SER 27 H -0.11 0.23 0.18 -0.55 8.46 8.20 1v65A16 SER 27 HA -0.14 0.18 0.45 -0.75 4.49 4.22 1v65A16 SER 27 HB2 -0.06 0.01 0.03 -0.04 3.95 3.89 1v65A16 SER 27 HB3 -0.06 0.08 0.09 -0.04 3.93 4.00 1v65A16 SER 28 H -0.09 0.05 -0.12 -0.55 8.46 7.76 1v65A16 SER 28 HA -0.03 0.18 0.49 -0.75 4.49 4.37 1v65A16 SER 28 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 1v65A16 SER 28 HB3 -0.04 0.04 0.08 -0.04 3.93 3.98 1v65A16 GLN 29 H -0.16 0.02 -0.23 -0.55 8.47 7.56 1v65A16 GLN 29 HA -0.07 0.11 0.50 -0.75 4.36 4.15 1v65A16 GLN 29 HB2 -0.44 0.06 0.14 -0.04 2.15 1.86 1v65A16 GLN 29 HB3 -0.61 0.07 0.04 -0.04 2.02 1.48 1v65A16 GLN 29 HG2 -0.16 -0.12 0.08 -0.04 2.40 2.16 1v65A16 GLN 29 HG3 -0.29 0.00 0.11 -0.04 2.39 2.18 1v65A16 GLN 29 HE21 0.07 0.06 -0.03 -0.04 6.97 7.03 1v65A16 GLN 29 HE22 -0.03 -0.07 -0.10 -0.04 7.69 7.44 1v65A16 LYS 30 H -0.33 0.55 -0.08 -0.55 8.42 8.01 1v65A16 LYS 30 HA -0.62 0.07 0.36 -0.75 4.32 3.38 1v65A16 LYS 30 HB2 -0.38 0.18 0.12 -0.04 1.87 1.74 1v65A16 LYS 30 HB3 -0.17 0.02 -0.07 -0.04 1.79 1.52 1v65A16 LYS 30 HG2 -0.52 -0.02 0.04 -0.04 1.46 0.92 1v65A16 LYS 30 HG3 -1.79 0.01 0.02 -0.04 1.46 -0.33 1v65A16 LYS 30 HD2 -0.37 -0.03 -0.09 -0.04 1.69 1.16 1v65A16 LYS 30 HD3 -0.26 -0.03 -0.03 -0.04 1.68 1.31 1v65A16 LYS 30 HE2 -1.18 0.02 0.01 -0.04 2.99 1.80 1v65A16 LYS 30 HE3 -0.70 0.05 -0.04 -0.04 2.99 2.26 1v65A16 ARG 31 H -0.04 0.17 -0.66 -0.55 8.46 7.38 1v65A16 ARG 31 HA 0.09 0.13 0.65 -0.75 4.34 4.45 1v65A16 ARG 31 HB2 -0.00 0.16 0.12 -0.04 1.90 2.14 1v65A16 ARG 31 HB3 0.02 0.04 0.06 -0.04 1.80 1.87 1v65A16 ARG 31 HG2 0.04 -0.02 0.09 -0.04 1.67 1.75 1v65A16 ARG 31 HG3 0.02 -0.00 0.02 -0.04 1.67 1.66 1v65A16 ARG 31 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 1v65A16 ARG 31 HD3 0.03 0.02 -0.17 -0.04 3.22 3.06 1v65A16 LEU 32 H 0.06 0.31 -0.14 -0.55 8.37 8.06 1v65A16 LEU 32 HA 0.08 0.07 0.56 -0.75 4.35 4.30 1v65A16 LEU 32 HB2 0.10 0.01 0.29 -0.04 1.64 2.00 1v65A16 LEU 32 HB3 0.13 -0.04 0.02 -0.04 1.64 1.72 1v65A16 LEU 32 HG 0.04 0.01 0.07 -0.04 1.64 1.72 1v65A16 LEU 32 HD13 0.03 -0.07 -0.14 -0.04 0.93 0.71 1v65A16 LEU 32 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 1v65A16 TYR 33 H 0.32 0.70 -0.01 -0.55 8.29 8.75 1v65A16 TYR 33 HA 0.20 0.07 0.47 -0.75 4.56 4.55 1v65A16 TYR 33 HB2 0.48 -0.03 0.10 -0.04 3.06 3.57 1v65A16 TYR 33 HB3 0.66 0.07 0.03 -0.04 2.98 3.70 1v65A16 TYR 33 HD2 0.16 -0.01 -0.07 -0.04 7.15 7.18 1v65A16 TYR 33 HE2 -0.12 0.11 0.07 -0.04 6.85 6.87 1v65A16 GLU 34 H 0.29 0.18 -0.57 -0.55 8.60 7.95 1v65A16 GLU 34 HA 0.10 0.09 0.49 -0.75 4.29 4.21 1v65A16 GLU 34 HB2 0.18 0.11 0.16 -0.04 2.09 2.50 1v65A16 GLU 34 HB3 0.10 -0.02 -0.04 -0.04 1.99 1.99 1v65A16 GLU 34 HG2 0.13 -0.04 0.03 -0.04 2.34 2.43 1v65A16 GLU 34 HG3 0.37 0.10 0.06 -0.04 2.34 2.82 1v65A16 GLU 35 H 0.08 0.30 -0.33 -0.55 8.60 8.10 1v65A16 GLU 35 HA 0.03 0.07 0.44 -0.75 4.29 4.07 1v65A16 GLU 35 HB2 0.05 0.16 0.21 -0.04 2.09 2.47 1v65A16 GLU 35 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 1v65A16 GLU 35 HG2 0.04 -0.04 0.06 -0.04 2.34 2.35 1v65A16 GLU 35 HG3 0.05 0.29 0.13 -0.04 2.34 2.77 1v65A16 VAL 36 H -0.02 0.33 -0.31 -0.55 8.24 7.69 1v65A16 VAL 36 HA -0.01 0.06 0.59 -0.75 4.13 4.01 1v65A16 VAL 36 HB -0.06 -0.02 0.06 -0.04 2.12 2.06 1v65A16 VAL 36 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 1v65A16 VAL 36 HG23 -0.24 0.04 0.04 -0.04 0.95 0.75 1v65A16 MET 37 H -0.12 0.25 -0.40 -0.55 8.47 7.66 1v65A16 MET 37 HA -0.13 0.11 0.42 -0.75 4.52 4.16 1v65A16 MET 37 HB2 -0.13 0.07 0.17 -0.04 2.15 2.22 1v65A16 MET 37 HB3 -0.23 -0.04 0.08 -0.04 2.03 1.79 1v65A16 MET 37 HG2 -0.32 -0.02 0.01 -0.04 2.63 2.25 1v65A16 MET 37 HG3 -0.57 0.18 0.05 -0.04 2.56 2.18 1v65A16 MET 37 HE3 -0.29 -0.01 0.00 -0.04 2.10 1.77 1v65A16 LEU 38 H -0.02 0.14 -0.74 -0.55 8.37 7.21 1v65A16 LEU 38 HA 0.04 0.14 0.82 -0.75 4.35 4.60 1v65A16 LEU 38 HB2 0.02 0.12 0.08 -0.04 1.64 1.82 1v65A16 LEU 38 HB3 0.03 -0.04 0.05 -0.04 1.64 1.63 1v65A16 LEU 38 HG -0.00 0.14 -0.11 -0.04 1.64 1.63 1v65A16 LEU 38 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.84 1v65A16 LEU 38 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1v65A16 GLU 39 H 0.02 0.19 -0.09 -0.55 8.60 8.17 1v65A16 GLU 39 HA 0.03 0.12 0.61 -0.75 4.29 4.30 1v65A16 GLU 39 HB2 0.02 0.09 0.22 -0.04 2.09 2.37 1v65A16 GLU 39 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 1v65A16 GLU 39 HG2 0.02 -0.00 0.04 -0.04 2.34 2.35 1v65A16 GLU 39 HG3 0.02 -0.00 0.04 -0.04 2.34 2.36 1v65A16 THR 40 H 0.03 0.42 -0.04 -0.55 8.28 8.14 1v65A16 THR 40 HA 0.03 0.18 0.62 -0.75 4.39 4.46 1v65A16 THR 40 HB 0.04 0.06 0.16 -0.04 4.32 4.54 1v65A16 THR 40 HG23 0.01 -0.00 0.04 -0.04 1.22 1.22 1v65A16 TYR 41 H 0.09 0.13 -0.95 -0.55 8.29 7.02 1v65A16 TYR 41 HA -0.02 0.12 0.52 -0.75 4.56 4.42 1v65A16 TYR 41 HB2 -0.03 0.05 -0.44 -0.04 3.06 2.60 1v65A16 TYR 41 HB3 -0.02 0.02 0.00 -0.04 2.98 2.95 1v65A16 TYR 41 HD2 -0.03 0.07 -0.01 -0.04 7.15 7.14 1v65A16 TYR 41 HE2 -0.02 -0.03 0.01 -0.04 6.85 6.76 1v65A16 GLN 42 H 0.13 0.35 -0.01 -0.55 8.47 8.40 1v65A16 GLN 42 HA 0.07 0.05 0.46 -0.75 4.36 4.18 1v65A16 GLN 42 HB2 0.07 0.18 0.29 -0.04 2.15 2.64 1v65A16 GLN 42 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1v65A16 GLN 42 HG2 0.04 -0.04 0.15 -0.04 2.40 2.50 1v65A16 GLN 42 HG3 0.06 -0.00 0.11 -0.04 2.39 2.51 1v65A16 GLN 42 HE21 0.04 0.08 0.08 -0.04 6.97 7.13 1v65A16 GLN 42 HE22 0.03 -0.04 0.02 -0.04 7.69 7.67 1v65A16 ASN 43 H 0.03 0.11 -0.36 -0.55 8.53 7.76 1v65A16 ASN 43 HA 0.01 0.16 0.70 -0.75 4.76 4.87 1v65A16 ASN 43 HB2 0.01 0.10 0.07 -0.04 2.88 3.02 1v65A16 ASN 43 HB3 0.01 0.05 0.08 -0.04 2.79 2.89 1v65A16 ASN 43 HD21 0.03 0.22 0.19 -0.04 7.03 7.43 1v65A16 ASN 43 HD22 0.03 -0.03 0.09 -0.04 7.74 7.78 1v65A16 LEU 44 H -0.04 0.42 -0.69 -0.55 8.37 7.51 1v65A16 LEU 44 HA -0.08 0.06 0.26 -0.75 4.35 3.84 1v65A16 LEU 44 HB2 -0.13 0.18 0.14 -0.04 1.64 1.78 1v65A16 LEU 44 HB3 -0.12 -0.05 -0.04 -0.04 1.64 1.38 1v65A16 LEU 44 HG -0.30 0.01 0.00 -0.04 1.64 1.31 1v65A16 LEU 44 HD13 -0.46 -0.02 0.02 -0.04 0.93 0.43 1v65A16 LEU 44 HD23 -0.15 -0.00 -0.02 -0.04 0.89 0.68 1v65A16 THR 45 H -0.05 0.06 -0.06 -0.55 8.28 7.68 1v65A16 THR 45 HA -0.03 0.27 0.86 -0.75 4.39 4.72 1v65A16 THR 45 HB -0.05 -0.03 -0.08 -0.04 4.32 4.13 1v65A16 THR 45 HG23 -0.04 0.01 0.01 -0.04 1.22 1.16 1v65A16 ASP 46 H -0.02 0.02 -0.13 -0.55 8.40 7.72 1v65A16 ASP 46 HA -0.01 -0.00 0.38 -0.75 4.63 4.24 1v65A16 ASP 46 HB2 -0.01 0.01 0.18 -0.04 2.71 2.85 1v65A16 ASP 46 HB3 0.01 0.07 0.24 -0.04 2.70 2.99 1v65A16 ILE 47 H 0.01 0.57 0.09 -0.55 8.25 8.38 1v65A16 ILE 47 HA 0.03 0.21 0.83 -0.75 4.18 4.49 1v65A16 ILE 47 HB 0.02 -0.03 -0.01 -0.04 1.89 1.82 1v65A16 ILE 47 HG12 0.00 0.03 -0.14 -0.04 1.49 1.34 1v65A16 ILE 47 HG13 -0.00 -0.15 -0.74 -0.04 1.21 0.28 1v65A16 ILE 47 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1v65A16 ILE 47 HD13 -0.01 0.06 -0.04 -0.04 0.88 0.85 1v65A16 GLY 48 H 0.05 0.01 0.06 -0.55 8.43 8.00 1v65A16 GLY 48 HA2 0.09 0.25 0.92 -0.51 4.01 4.76 1v65A16 GLY 48 HA3 0.09 -0.04 0.38 -0.51 4.01 3.93 1v65A16 TYR 49 H 0.16 0.19 0.10 -0.55 8.29 8.19 1v65A16 TYR 49 HA 0.09 0.12 0.62 -0.75 4.56 4.63 1v65A16 TYR 49 HB2 0.07 0.06 -0.29 -0.04 3.06 2.86 1v65A16 TYR 49 HB3 0.14 -0.03 0.01 -0.04 2.98 3.06 1v65A16 TYR 49 HD2 0.13 0.05 -0.06 -0.04 7.15 7.23 1v65A16 TYR 49 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 1v65A16 ASN 50 H -0.29 0.25 0.09 -0.55 8.53 8.03 1v65A16 ASN 50 HA -0.02 0.16 0.98 -0.75 4.76 5.13 1v65A16 ASN 50 HB2 -0.17 0.01 0.02 -0.04 2.88 2.71 1v65A16 ASN 50 HB3 -0.21 0.03 -0.08 -0.04 2.79 2.49 1v65A16 ASN 50 HD21 -0.15 -0.10 -0.04 -0.04 7.03 6.70 1v65A16 ASN 50 HD22 -0.10 0.06 -0.02 -0.04 7.74 7.64 1v65A16 TRP 51 H -0.22 0.16 0.13 -0.55 7.97 7.50 1v65A16 TRP 51 HA -0.12 0.15 0.63 -0.75 4.62 4.53 1v65A16 TRP 51 HB2 0.03 0.01 0.17 -0.04 3.23 3.39 1v65A16 TRP 51 HB3 -0.02 0.09 -0.21 -0.04 3.23 3.05 1v65A16 TRP 51 HD1 0.15 0.01 -0.24 -0.04 7.22 7.10 1v65A16 TRP 51 HE1 0.08 0.03 -0.04 -0.04 10.20 10.23 1v65A16 TRP 51 HE3 0.03 -0.03 0.10 -0.04 7.59 7.65 1v65A16 TRP 51 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.43 1v65A16 TRP 51 HZ3 0.03 0.00 0.02 -0.04 7.13 7.13 1v65A16 TRP 51 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1v65A16 GLN 52 H -0.28 0.10 0.08 -0.55 8.47 7.82 1v65A16 GLN 52 HA -0.41 0.25 0.87 -0.75 4.36 4.32 1v65A16 GLN 52 HB2 -0.30 0.01 0.10 -0.04 2.15 1.93 1v65A16 GLN 52 HB3 -0.31 0.06 0.21 -0.04 2.02 1.94 1v65A16 GLN 52 HG2 -0.58 0.06 0.03 -0.04 2.40 1.86 1v65A16 GLN 52 HG3 -1.37 0.00 -0.19 -0.04 2.39 0.79 1v65A16 GLN 52 HE21 -1.35 -0.07 -0.03 -0.04 6.97 5.48 1v65A16 GLN 52 HE22 -0.24 0.15 0.09 -0.04 7.69 7.64 1v65A16 ASP 53 H -0.02 -0.04 -0.32 -0.55 8.40 7.47 1v65A16 ASP 53 HA 0.02 0.08 0.30 -0.75 4.63 4.27 1v65A16 ASP 53 HB2 -0.08 -0.06 -0.47 -0.04 2.71 2.06 1v65A16 ASP 53 HB3 -0.05 0.03 0.11 -0.04 2.70 2.75 1v65A16 HIS 54 H 0.24 0.01 -0.05 -0.55 8.41 8.06 1v65A16 HIS 54 HA 0.14 0.04 0.31 -0.75 4.63 4.36 1v65A16 HIS 54 HB2 0.03 0.18 -0.27 -0.04 3.26 3.16 1v65A16 HIS 54 HB3 0.08 -0.05 0.11 -0.04 3.20 3.30 1v65A16 HIS 54 HD2 0.04 -0.11 -0.10 -0.04 6.97 6.76 1v65A16 HIS 54 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 1v65A16 HIS 55 H 0.31 0.12 0.12 -0.55 8.41 8.42 1v65A16 HIS 55 HA 0.01 0.16 0.86 -0.75 4.63 4.91 1v65A16 HIS 55 HB2 0.01 -0.04 0.12 -0.04 3.26 3.31 1v65A16 HIS 55 HB3 0.00 0.09 -0.05 -0.04 3.20 3.21 1v65A16 HIS 55 HD2 -0.04 0.03 0.00 -0.04 6.97 6.91 1v65A16 HIS 55 HE1 -0.11 -0.01 0.03 -0.04 7.75 7.62 1v65A16 ILE 56 H 0.02 0.18 0.10 -0.55 8.25 8.00 1v65A16 ILE 56 HA 0.04 -0.02 0.40 -0.75 4.18 3.85 1v65A16 ILE 56 HB 0.01 0.04 0.08 -0.04 1.89 1.98 1v65A16 ILE 56 HG12 0.02 0.03 -0.12 -0.04 1.49 1.38 1v65A16 ILE 56 HG13 0.03 -0.05 -0.43 -0.04 1.21 0.72 1v65A16 ILE 56 HG23 0.02 0.00 0.09 -0.04 0.93 1.00 1v65A16 ILE 56 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1v65A16 GLU 57 H 0.05 0.02 0.25 -0.55 8.60 8.38 1v65A16 GLU 57 HA 0.04 0.25 0.93 -0.75 4.29 4.76 1v65A16 GLU 57 HB2 0.05 0.09 0.07 -0.04 2.09 2.27 1v65A16 GLU 57 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1v65A16 GLU 57 HG2 0.03 -0.00 0.05 -0.04 2.34 2.38 1v65A16 GLU 57 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 1v65A16 GLU 58 H 0.03 -0.01 0.10 -0.55 8.60 8.18 1v65A16 GLU 58 HA 0.02 0.18 0.50 -0.75 4.29 4.23 1v65A16 GLU 58 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 1v65A16 GLU 58 HB3 0.01 0.01 0.23 -0.04 1.99 2.20 1v65A16 GLU 58 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1v65A16 GLU 58 HG3 0.01 0.05 -0.02 -0.04 2.34 2.34 1v65A16 SER 59 H 0.02 0.64 -0.36 -0.55 8.46 8.21 1v65A16 SER 59 HA 0.02 0.11 0.86 -0.75 4.49 4.72 1v65A16 SER 59 HB2 0.03 0.06 0.13 -0.04 3.95 4.12 1v65A16 SER 59 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.89 1v65A16 GLY 60 H 0.01 0.13 -0.10 -0.55 8.43 7.93 1v65A16 GLY 60 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1v65A16 GLY 60 HA3 0.02 0.18 0.72 -0.51 4.01 4.41 1v65A16 PRO 61 HA 0.01 0.04 0.31 -0.51 4.44 4.28 1v65A16 PRO 61 HB2 0.01 -0.04 -0.04 -0.04 2.28 2.17 1v65A16 PRO 61 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 1v65A16 PRO 61 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1v65A16 PRO 61 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1v65A16 PRO 61 HD2 0.01 0.12 0.16 -0.04 3.68 3.93 1v65A16 PRO 61 HD3 0.01 0.08 0.17 -0.04 3.65 3.87 1v65A16 SER 62 H 0.01 0.13 0.07 -0.55 8.46 8.12 1v65A16 SER 62 HA 0.01 0.23 0.87 -0.75 4.49 4.85 1v65A16 SER 62 HB2 0.01 0.05 0.06 -0.04 3.95 4.04 1v65A16 SER 62 HB3 0.01 -0.01 0.20 -0.04 3.93 4.09 1v65A16 SER 63 H 0.01 0.20 -0.47 -0.55 8.46 7.65 1v65A16 SER 63 HA 0.01 0.26 0.85 -0.75 4.49 4.85 1v65A16 SER 63 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 1v65A16 SER 63 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 1v65A16 GLY 64 H 0.01 0.07 -0.30 -0.55 8.43 7.67 1v65A16 GLY 64 HA2 0.01 0.20 0.49 -0.51 4.01 4.20 1v65A16 GLY 64 HA3 0.02 0.07 0.13 -0.51 4.01 3.72