============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 10 0.840 -9.457 -17.391 0.626 -99.200 -91.000 TRP 11 1.040 -11.870 -14.070 -2.998 -99.200 -91.000 TRP6 11 1.020 -11.183 -12.451 -4.625 -99.200 -91.000 TYR 30 0.840 -1.471 -8.432 -15.237 -99.200 -91.000 HIS 43 0.900 -20.242 -1.729 3.712 -99.200 -91.000 PHE 50 1.000 -9.086 -5.534 -0.988 -99.200 -91.000 PHE 53 1.000 -5.714 -8.838 5.258 -99.200 -91.000 TYR 75 0.840 -2.333 1.919 -10.287 -99.200 -91.000 PHE 84 1.000 -6.183 2.920 0.382 -99.200 -91.000 PHE 99 1.000 8.659 10.768 4.339 -99.200 -91.000 HIS 100 0.900 12.908 7.566 10.617 -99.200 -91.000 TYR 101 0.840 13.864 0.342 5.590 -99.200 -91.000 HIS 104 0.900 18.635 -5.338 4.346 -99.200 -91.000 HIS 122 0.900 10.271 12.253 0.986 -99.200 -91.000 PHE 129 1.000 -1.555 13.140 4.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vdyA12 GLY 1 HA2 0.01 -0.04 0.10 -0.51 4.01 3.56 1vdyA12 GLY 1 HA3 0.01 -0.06 0.16 -0.51 4.01 3.62 1vdyA12 SER 2 H 0.01 0.06 0.06 -0.55 8.46 8.05 1vdyA12 SER 2 HA 0.01 -0.01 0.34 -0.75 4.49 4.08 1vdyA12 SER 2 HB2 0.00 0.11 -0.05 -0.04 3.95 3.97 1vdyA12 SER 2 HB3 0.00 -0.01 0.15 -0.04 3.93 4.03 1vdyA12 SER 3 H 0.00 0.13 -0.13 -0.55 8.46 7.92 1vdyA12 SER 3 HA -0.00 0.09 0.44 -0.75 4.49 4.25 1vdyA12 SER 3 HB2 -0.00 0.23 -0.13 -0.04 3.95 4.01 1vdyA12 SER 3 HB3 0.00 0.04 -0.06 -0.04 3.93 3.87 1vdyA12 GLY 4 H -0.01 0.13 0.11 -0.55 8.43 8.12 1vdyA12 GLY 4 HA2 -0.01 0.14 0.72 -0.51 4.01 4.34 1vdyA12 GLY 4 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 1vdyA12 SER 5 H -0.02 0.13 0.11 -0.55 8.46 8.14 1vdyA12 SER 5 HA 0.01 0.10 0.59 -0.75 4.49 4.44 1vdyA12 SER 5 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.02 1vdyA12 SER 5 HB3 0.01 0.03 -0.09 -0.04 3.93 3.84 1vdyA12 SER 6 H 0.01 0.17 0.13 -0.55 8.46 8.22 1vdyA12 SER 6 HA -0.02 0.02 0.43 -0.75 4.49 4.17 1vdyA12 SER 6 HB2 0.01 -0.00 0.08 -0.04 3.95 4.00 1vdyA12 SER 6 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 1vdyA12 GLY 7 H -0.04 0.12 0.14 -0.55 8.43 8.10 1vdyA12 GLY 7 HA2 -0.09 0.04 0.29 -0.51 4.01 3.73 1vdyA12 GLY 7 HA3 -0.05 0.01 0.30 -0.51 4.01 3.77 1vdyA12 GLU 8 H -0.12 0.14 -0.01 -0.55 8.60 8.07 1vdyA12 GLU 8 HA -0.03 0.10 0.58 -0.75 4.29 4.18 1vdyA12 GLU 8 HB2 -0.14 -0.01 0.16 -0.04 2.09 2.06 1vdyA12 GLU 8 HB3 -0.43 -0.08 0.07 -0.04 1.99 1.51 1vdyA12 GLU 8 HG2 0.03 0.27 -0.02 -0.04 2.34 2.58 1vdyA12 GLU 8 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 1vdyA12 SER 9 H 0.00 0.30 0.27 -0.55 8.46 8.49 1vdyA12 SER 9 HA 0.02 0.09 0.35 -0.75 4.49 4.18 1vdyA12 SER 9 HB2 0.18 0.04 0.04 -0.04 3.95 4.16 1vdyA12 SER 9 HB3 0.08 0.10 0.13 -0.04 3.93 4.21 1vdyA12 TYR 10 H 0.11 0.15 -0.02 -0.55 8.29 7.97 1vdyA12 TYR 10 HA -0.09 0.06 0.27 -0.75 4.56 4.04 1vdyA12 TYR 10 HB2 -0.04 0.05 0.02 -0.04 3.06 3.05 1vdyA12 TYR 10 HB3 0.00 0.03 0.09 -0.04 2.98 3.06 1vdyA12 TYR 10 HD2 -0.02 -0.00 -0.28 -0.04 7.15 6.81 1vdyA12 TYR 10 HE2 -0.11 0.04 -0.04 -0.04 6.85 6.70 1vdyA12 TRP 11 H -0.78 0.10 -0.57 -0.55 7.97 6.18 1vdyA12 TRP 11 HA -0.23 0.03 0.30 -0.75 4.62 3.96 1vdyA12 TRP 11 HB2 -0.83 -0.08 0.07 -0.04 3.23 2.35 1vdyA12 TRP 11 HB3 -0.33 0.11 0.08 -0.04 3.23 3.05 1vdyA12 TRP 11 HD1 -0.19 -0.03 0.01 -0.04 7.22 6.97 1vdyA12 TRP 11 HE1 -0.00 0.01 -0.00 -0.04 10.20 10.16 1vdyA12 TRP 11 HE3 -0.02 0.02 -0.39 -0.04 7.59 7.17 1vdyA12 TRP 11 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.40 1vdyA12 TRP 11 HZ3 0.07 0.01 -0.06 -0.04 7.13 7.11 1vdyA12 TRP 11 HH2 0.03 0.02 -0.03 -0.04 7.19 7.16 1vdyA12 ARG 12 H -0.03 0.35 -0.13 -0.55 8.46 8.09 1vdyA12 ARG 12 HA 0.18 0.03 0.34 -0.75 4.34 4.14 1vdyA12 ARG 12 HB2 -0.24 0.10 0.11 -0.04 1.90 1.83 1vdyA12 ARG 12 HB3 -0.60 -0.01 -0.04 -0.04 1.80 1.11 1vdyA12 ARG 12 HG2 -0.62 -0.02 -0.00 -0.04 1.67 0.99 1vdyA12 ARG 12 HG3 -0.22 0.06 0.07 -0.04 1.67 1.54 1vdyA12 ARG 12 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 1vdyA12 ARG 12 HD3 -0.32 -0.04 -0.02 -0.04 3.22 2.80 1vdyA12 SER 13 H -0.48 0.33 -0.13 -0.55 8.46 7.63 1vdyA12 SER 13 HA -0.78 0.03 0.32 -0.75 4.49 3.30 1vdyA12 SER 13 HB2 -0.23 0.04 0.11 -0.04 3.95 3.82 1vdyA12 SER 13 HB3 -0.52 0.01 0.03 -0.04 3.93 3.41 1vdyA12 ARG 14 H -0.06 0.72 -0.09 -0.55 8.46 8.48 1vdyA12 ARG 14 HA -0.04 -0.04 0.27 -0.75 4.34 3.78 1vdyA12 ARG 14 HB2 -0.05 0.21 0.11 -0.04 1.90 2.13 1vdyA12 ARG 14 HB3 -0.08 -0.05 -0.02 -0.04 1.80 1.61 1vdyA12 ARG 14 HG2 0.08 0.05 0.03 -0.04 1.67 1.79 1vdyA12 ARG 14 HG3 0.13 -0.06 -0.10 -0.04 1.67 1.60 1vdyA12 ARG 14 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1vdyA12 ARG 14 HD3 -0.06 0.00 -0.02 -0.04 3.22 3.10 1vdyA12 MET 15 H 0.09 0.44 -0.22 -0.55 8.47 8.23 1vdyA12 MET 15 HA 0.00 -0.01 0.37 -0.75 4.52 4.13 1vdyA12 MET 15 HB2 0.25 0.12 0.13 -0.04 2.15 2.61 1vdyA12 MET 15 HB3 0.04 -0.04 0.00 -0.04 2.03 2.00 1vdyA12 MET 15 HG2 0.35 0.25 0.12 -0.04 2.63 3.31 1vdyA12 MET 15 HG3 0.52 -0.04 0.00 -0.04 2.56 3.00 1vdyA12 MET 15 HE3 0.20 -0.00 -0.07 -0.04 2.10 2.19 1vdyA12 ILE 16 H 0.07 0.41 -0.11 -0.55 8.25 8.06 1vdyA12 ILE 16 HA -0.01 0.03 0.38 -0.75 4.18 3.83 1vdyA12 ILE 16 HB 0.06 0.11 0.08 -0.04 1.89 2.10 1vdyA12 ILE 16 HG12 0.26 0.13 0.04 -0.04 1.49 1.88 1vdyA12 ILE 16 HG13 0.28 0.02 -0.05 -0.04 1.21 1.42 1vdyA12 ILE 16 HG23 0.08 -0.00 -0.23 -0.04 0.93 0.74 1vdyA12 ILE 16 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 1vdyA12 ASP 17 H -0.01 0.58 -0.10 -0.55 8.40 8.32 1vdyA12 ASP 17 HA -0.01 0.06 0.21 -0.75 4.63 4.13 1vdyA12 ASP 17 HB2 -0.03 0.06 -0.01 -0.04 2.71 2.70 1vdyA12 ASP 17 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 1vdyA12 ALA 18 H -0.03 0.54 -0.36 -0.55 8.40 8.00 1vdyA12 ALA 18 HA -0.05 -0.03 0.36 -0.75 4.34 3.87 1vdyA12 ALA 18 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1vdyA12 VAL 19 H -0.05 0.44 -0.30 -0.55 8.24 7.78 1vdyA12 VAL 19 HA -0.10 0.10 0.79 -0.75 4.13 4.16 1vdyA12 VAL 19 HB -0.13 -0.05 0.10 -0.04 2.12 2.00 1vdyA12 VAL 19 HG13 -0.15 0.00 -0.20 -0.04 0.97 0.58 1vdyA12 VAL 19 HG23 -0.08 0.05 -0.00 -0.04 0.95 0.87 1vdyA12 THR 20 H -0.04 0.21 -0.27 -0.55 8.28 7.64 1vdyA12 THR 20 HA -0.03 0.12 0.66 -0.75 4.39 4.39 1vdyA12 THR 20 HB -0.01 0.00 0.15 -0.04 4.32 4.42 1vdyA12 THR 20 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.92 1vdyA12 SER 21 H -0.04 0.08 -0.21 -0.55 8.46 7.75 1vdyA12 SER 21 HA -0.02 0.02 0.45 -0.75 4.49 4.18 1vdyA12 SER 21 HB2 -0.03 0.07 0.03 -0.04 3.95 3.99 1vdyA12 SER 21 HB3 -0.02 -0.18 0.10 -0.04 3.93 3.79 1vdyA12 ASP 22 H -0.01 0.11 0.20 -0.55 8.40 8.16 1vdyA12 ASP 22 HA 0.00 0.07 0.43 -0.75 4.63 4.38 1vdyA12 ASP 22 HB2 0.01 -0.03 0.11 -0.04 2.71 2.75 1vdyA12 ASP 22 HB3 0.00 0.04 0.15 -0.04 2.70 2.86 1vdyA12 GLU 23 H -0.01 0.02 -0.51 -0.55 8.60 7.55 1vdyA12 GLU 23 HA -0.00 0.10 0.61 -0.75 4.29 4.25 1vdyA12 GLU 23 HB2 -0.01 0.01 0.01 -0.04 2.09 2.07 1vdyA12 GLU 23 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 1vdyA12 GLU 23 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 1vdyA12 GLU 23 HG3 -0.01 -0.08 -0.11 -0.04 2.34 2.10 1vdyA12 ASP 24 H 0.00 0.12 0.09 -0.55 8.40 8.06 1vdyA12 ASP 24 HA -0.00 0.12 0.28 -0.75 4.63 4.27 1vdyA12 ASP 24 HB2 0.01 -0.02 0.11 -0.04 2.71 2.76 1vdyA12 ASP 24 HB3 0.00 0.00 0.05 -0.04 2.70 2.71 1vdyA12 LYS 25 H -0.01 0.02 -1.09 -0.55 8.42 6.78 1vdyA12 LYS 25 HA -0.01 -0.02 0.47 -0.75 4.32 4.01 1vdyA12 LYS 25 HB2 -0.01 -0.13 -0.01 -0.04 1.87 1.67 1vdyA12 LYS 25 HB3 -0.03 0.08 -0.01 -0.04 1.79 1.79 1vdyA12 LYS 25 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1vdyA12 LYS 25 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.35 1vdyA12 LYS 25 HD2 -0.03 0.07 -0.08 -0.04 1.69 1.61 1vdyA12 LYS 25 HD3 -0.02 0.05 -0.00 -0.04 1.68 1.67 1vdyA12 LYS 25 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1vdyA12 LYS 25 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1vdyA12 VAL 26 H -0.02 0.04 0.19 -0.55 8.24 7.90 1vdyA12 VAL 26 HA -0.03 0.08 0.46 -0.75 4.13 3.88 1vdyA12 VAL 26 HB -0.01 0.00 0.11 -0.04 2.12 2.17 1vdyA12 VAL 26 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.93 1vdyA12 VAL 26 HG23 -0.02 0.05 -0.00 -0.04 0.95 0.93 1vdyA12 ALA 27 H -0.06 0.08 0.16 -0.55 8.40 8.03 1vdyA12 ALA 27 HA -0.13 0.10 0.56 -0.75 4.34 4.12 1vdyA12 ALA 27 HB3 -0.13 0.03 0.15 -0.04 1.41 1.42 1vdyA12 PRO 28 HA -0.08 0.17 0.48 -0.51 4.44 4.49 1vdyA12 PRO 28 HB2 -0.22 -0.24 0.19 -0.04 2.28 1.98 1vdyA12 PRO 28 HB3 -0.11 0.13 0.11 -0.04 2.02 2.11 1vdyA12 PRO 28 HG2 -0.74 -0.31 -0.08 -0.04 2.03 0.85 1vdyA12 PRO 28 HG3 -0.81 0.10 0.06 -0.04 2.03 1.35 1vdyA12 PRO 28 HD2 -0.28 0.11 0.16 -0.04 3.68 3.62 1vdyA12 PRO 28 HD3 -0.21 0.28 0.21 -0.04 3.65 3.89 1vdyA12 VAL 29 H -0.02 0.04 0.16 -0.55 8.24 7.87 1vdyA12 VAL 29 HA -0.20 0.28 0.87 -0.75 4.13 4.33 1vdyA12 VAL 29 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 1vdyA12 VAL 29 HG13 0.11 0.02 -0.01 -0.04 0.97 1.05 1vdyA12 VAL 29 HG23 0.03 0.04 -0.05 -0.04 0.95 0.92 1vdyA12 TYR 30 H 0.18 0.08 0.14 -0.55 8.29 8.14 1vdyA12 TYR 30 HA -0.01 0.08 0.24 -0.75 4.56 4.11 1vdyA12 TYR 30 HB2 -0.01 0.07 0.06 -0.04 3.06 3.13 1vdyA12 TYR 30 HB3 -0.01 0.03 0.14 -0.04 2.98 3.10 1vdyA12 TYR 30 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 1vdyA12 TYR 30 HE2 -0.02 0.04 0.01 -0.04 6.85 6.84 1vdyA12 LYS 31 H -0.77 0.09 -0.24 -0.55 8.42 6.94 1vdyA12 LYS 31 HA -0.10 0.06 0.36 -0.75 4.32 3.89 1vdyA12 LYS 31 HB2 -0.35 0.06 -0.07 -0.04 1.87 1.47 1vdyA12 LYS 31 HB3 -0.20 0.08 -0.05 -0.04 1.79 1.57 1vdyA12 LYS 31 HG2 -1.08 -0.13 0.01 -0.04 1.46 0.22 1vdyA12 LYS 31 HG3 -0.42 0.11 0.01 -0.04 1.46 1.12 1vdyA12 LYS 31 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 1vdyA12 LYS 31 HD3 -0.12 0.07 -0.05 -0.04 1.68 1.55 1vdyA12 LYS 31 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1vdyA12 LYS 31 HE3 0.23 -0.05 -0.05 -0.04 2.99 3.09 1vdyA12 LEU 32 H -0.27 0.23 -0.47 -0.55 8.37 7.32 1vdyA12 LEU 32 HA -0.22 0.09 0.54 -0.75 4.35 4.00 1vdyA12 LEU 32 HB2 -0.75 0.09 0.09 -0.04 1.64 1.03 1vdyA12 LEU 32 HB3 -0.88 -0.02 -0.01 -0.04 1.64 0.69 1vdyA12 LEU 32 HG -0.39 0.00 -0.06 -0.04 1.64 1.15 1vdyA12 LEU 32 HD13 -0.74 -0.01 0.02 -0.04 0.93 0.15 1vdyA12 LEU 32 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.54 1vdyA12 GLU 33 H -0.07 0.50 -0.04 -0.55 8.60 8.44 1vdyA12 GLU 33 HA 0.15 0.06 0.31 -0.75 4.29 4.06 1vdyA12 GLU 33 HB2 0.07 0.12 0.12 -0.04 2.09 2.36 1vdyA12 GLU 33 HB3 0.07 -0.00 -0.03 -0.04 1.99 1.99 1vdyA12 GLU 33 HG2 0.12 0.07 -0.07 -0.04 2.34 2.42 1vdyA12 GLU 33 HG3 0.10 -0.11 -0.17 -0.04 2.34 2.11 1vdyA12 GLU 34 H 0.01 0.42 -0.32 -0.55 8.60 8.16 1vdyA12 GLU 34 HA 0.03 0.02 0.34 -0.75 4.29 3.92 1vdyA12 GLU 34 HB2 0.02 0.16 0.05 -0.04 2.09 2.28 1vdyA12 GLU 34 HB3 0.07 -0.03 -0.01 -0.04 1.99 1.97 1vdyA12 GLU 34 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.30 1vdyA12 GLU 34 HG3 0.09 0.20 0.03 -0.04 2.34 2.62 1vdyA12 ILE 35 H -0.07 0.35 -0.27 -0.55 8.25 7.71 1vdyA12 ILE 35 HA -0.22 0.02 0.47 -0.75 4.18 3.70 1vdyA12 ILE 35 HB -0.19 0.11 0.10 -0.04 1.89 1.87 1vdyA12 ILE 35 HG12 -0.20 -0.08 -0.04 -0.04 1.49 1.13 1vdyA12 ILE 35 HG13 -0.12 0.17 0.11 -0.04 1.21 1.33 1vdyA12 ILE 35 HG23 -0.64 -0.02 -0.08 -0.04 0.93 0.15 1vdyA12 ILE 35 HD13 -0.15 0.02 -0.07 -0.04 0.88 0.63 1vdyA12 CYS 36 H -0.04 0.50 -0.17 -0.55 8.50 8.24 1vdyA12 CYS 36 HA -0.07 -0.02 0.40 -0.75 4.58 4.14 1vdyA12 CYS 36 HB2 0.06 0.13 0.10 -0.04 2.97 3.22 1vdyA12 CYS 36 HB3 0.01 0.04 -0.12 -0.04 2.97 2.86 1vdyA12 ASP 37 H -0.00 0.52 -0.14 -0.55 8.40 8.24 1vdyA12 ASP 37 HA 0.00 0.08 0.47 -0.75 4.63 4.43 1vdyA12 ASP 37 HB2 0.02 0.07 0.10 -0.04 2.71 2.85 1vdyA12 ASP 37 HB3 0.02 0.01 0.09 -0.04 2.70 2.78 1vdyA12 LEU 38 H -0.02 0.64 -0.08 -0.55 8.37 8.36 1vdyA12 LEU 38 HA 0.01 0.01 0.36 -0.75 4.35 3.97 1vdyA12 LEU 38 HB2 -0.03 0.12 0.17 -0.04 1.64 1.85 1vdyA12 LEU 38 HB3 0.08 -0.09 -0.02 -0.04 1.64 1.56 1vdyA12 LEU 38 HG 0.05 0.02 0.05 -0.04 1.64 1.72 1vdyA12 LEU 38 HD13 0.19 -0.02 -0.08 -0.04 0.93 0.98 1vdyA12 LEU 38 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1vdyA12 LEU 39 H -0.09 0.64 -0.21 -0.55 8.37 8.16 1vdyA12 LEU 39 HA 0.06 -0.09 0.37 -0.75 4.35 3.94 1vdyA12 LEU 39 HB2 -0.10 0.20 0.21 -0.04 1.64 1.90 1vdyA12 LEU 39 HB3 -0.07 -0.07 -0.07 -0.04 1.64 1.39 1vdyA12 LEU 39 HG -0.43 0.12 -0.02 -0.04 1.64 1.27 1vdyA12 LEU 39 HD13 -0.38 -0.03 -0.11 -0.04 0.93 0.37 1vdyA12 LEU 39 HD23 -0.10 -0.04 -0.03 -0.04 0.89 0.67 1vdyA12 ARG 40 H -0.02 0.48 -0.05 -0.55 8.46 8.32 1vdyA12 ARG 40 HA 0.01 0.03 0.60 -0.75 4.34 4.23 1vdyA12 ARG 40 HB2 0.01 -0.12 0.20 -0.04 1.90 1.94 1vdyA12 ARG 40 HB3 -0.00 0.20 0.32 -0.04 1.80 2.27 1vdyA12 ARG 40 HG2 0.00 0.16 0.18 -0.04 1.67 1.96 1vdyA12 ARG 40 HG3 0.01 -0.10 -0.10 -0.04 1.67 1.43 1vdyA12 ARG 40 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1vdyA12 ARG 40 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 1vdyA12 SER 41 H 0.01 0.46 -0.25 -0.55 8.46 8.13 1vdyA12 SER 41 HA 0.01 0.04 0.54 -0.75 4.49 4.33 1vdyA12 SER 41 HB2 0.00 0.05 0.09 -0.04 3.95 4.05 1vdyA12 SER 41 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.94 1vdyA12 SER 42 H 0.03 0.37 -0.48 -0.55 8.46 7.83 1vdyA12 SER 42 HA 0.01 0.08 0.87 -0.75 4.49 4.69 1vdyA12 SER 42 HB2 0.06 0.07 0.07 -0.04 3.95 4.12 1vdyA12 SER 42 HB3 0.00 -0.25 0.17 -0.04 3.93 3.82 1vdyA12 HIS 43 H 0.09 0.06 0.17 -0.55 8.41 8.19 1vdyA12 HIS 43 HA -0.01 0.21 0.65 -0.75 4.63 4.73 1vdyA12 HIS 43 HB2 -0.03 0.12 0.15 -0.04 3.26 3.46 1vdyA12 HIS 43 HB3 -0.03 -0.11 0.11 -0.04 3.20 3.13 1vdyA12 HIS 43 HD2 -0.01 0.13 0.13 -0.04 6.97 7.18 1vdyA12 HIS 43 HE1 -0.01 0.06 0.03 -0.04 7.75 7.79 1vdyA12 VAL 44 H -0.53 0.22 0.19 -0.55 8.24 7.57 1vdyA12 VAL 44 HA -0.10 0.13 0.30 -0.75 4.13 3.70 1vdyA12 VAL 44 HB -0.16 0.09 0.15 -0.04 2.12 2.16 1vdyA12 VAL 44 HG13 -0.49 0.01 0.03 -0.04 0.97 0.49 1vdyA12 VAL 44 HG23 -0.07 0.01 0.01 -0.04 0.95 0.86 1vdyA12 SER 45 H -0.48 0.08 -0.34 -0.55 8.46 7.17 1vdyA12 SER 45 HA -0.08 0.10 0.38 -0.75 4.49 4.14 1vdyA12 SER 45 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 1vdyA12 SER 45 HB3 0.06 -0.02 0.05 -0.04 3.93 3.97 1vdyA12 ILE 46 H -0.05 0.28 -0.19 -0.55 8.25 7.75 1vdyA12 ILE 46 HA -0.17 0.02 0.45 -0.75 4.18 3.73 1vdyA12 ILE 46 HB -0.01 0.23 0.09 -0.04 1.89 2.16 1vdyA12 ILE 46 HG12 -0.03 -0.11 0.07 -0.04 1.49 1.39 1vdyA12 ILE 46 HG13 -0.09 0.04 0.06 -0.04 1.21 1.19 1vdyA12 ILE 46 HG23 -0.16 0.02 -0.10 -0.04 0.93 0.65 1vdyA12 ILE 46 HD13 -0.16 -0.00 -0.04 -0.04 0.88 0.63 1vdyA12 VAL 47 H 0.00 0.32 -0.22 -0.55 8.24 7.79 1vdyA12 VAL 47 HA 0.17 0.06 0.37 -0.75 4.13 3.98 1vdyA12 VAL 47 HB 0.02 0.04 0.09 -0.04 2.12 2.23 1vdyA12 VAL 47 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 1vdyA12 VAL 47 HG23 0.03 0.05 -0.10 -0.04 0.95 0.89 1vdyA12 LYS 48 H 0.00 0.61 -0.19 -0.55 8.42 8.28 1vdyA12 LYS 48 HA 0.08 0.02 0.39 -0.75 4.32 4.06 1vdyA12 LYS 48 HB2 -0.03 0.08 0.19 -0.04 1.87 2.07 1vdyA12 LYS 48 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.72 1vdyA12 LYS 48 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1vdyA12 LYS 48 HG3 0.00 0.01 0.00 -0.04 1.46 1.44 1vdyA12 LYS 48 HD2 -0.05 -0.05 -0.09 -0.04 1.69 1.46 1vdyA12 LYS 48 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1vdyA12 LYS 48 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1vdyA12 LYS 48 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1vdyA12 GLU 49 H -0.03 0.65 -0.03 -0.55 8.60 8.63 1vdyA12 GLU 49 HA -0.09 -0.02 0.32 -0.75 4.29 3.75 1vdyA12 GLU 49 HB2 -0.12 0.06 0.18 -0.04 2.09 2.16 1vdyA12 GLU 49 HB3 0.02 -0.05 -0.04 -0.04 1.99 1.88 1vdyA12 GLU 49 HG2 -0.06 0.08 0.05 -0.04 2.34 2.37 1vdyA12 GLU 49 HG3 -0.04 -0.05 -0.01 -0.04 2.34 2.19 1vdyA12 PHE 50 H 0.05 0.69 -0.22 -0.55 8.34 8.31 1vdyA12 PHE 50 HA 0.22 -0.03 0.33 -0.75 4.62 4.38 1vdyA12 PHE 50 HB2 -0.06 0.17 0.13 -0.04 3.15 3.35 1vdyA12 PHE 50 HB3 -0.07 -0.03 -0.03 -0.04 3.06 2.89 1vdyA12 PHE 50 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 1vdyA12 PHE 50 HE2 -0.00 0.07 -0.05 -0.04 7.38 7.37 1vdyA12 PHE 50 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.23 1vdyA12 SER 51 H 0.20 0.46 -0.21 -0.55 8.46 8.37 1vdyA12 SER 51 HA 0.29 -0.01 0.31 -0.75 4.49 4.33 1vdyA12 SER 51 HB2 0.13 0.10 0.10 -0.04 3.95 4.25 1vdyA12 SER 51 HB3 0.26 -0.05 0.02 -0.04 3.93 4.12 1vdyA12 GLU 52 H 0.02 0.43 -0.17 -0.55 8.60 8.34 1vdyA12 GLU 52 HA -0.05 0.01 0.38 -0.75 4.29 3.88 1vdyA12 GLU 52 HB2 -0.36 0.13 0.12 -0.04 2.09 1.94 1vdyA12 GLU 52 HB3 -0.26 -0.05 0.02 -0.04 1.99 1.66 1vdyA12 GLU 52 HG2 -0.07 0.18 -0.04 -0.04 2.34 2.38 1vdyA12 GLU 52 HG3 -0.13 -0.05 -0.03 -0.04 2.34 2.10 1vdyA12 PHE 53 H 0.06 0.48 -0.21 -0.55 8.34 8.13 1vdyA12 PHE 53 HA 0.04 0.02 0.52 -0.75 4.62 4.44 1vdyA12 PHE 53 HB2 0.11 0.17 0.08 -0.04 3.15 3.47 1vdyA12 PHE 53 HB3 0.07 -0.04 0.02 -0.04 3.06 3.07 1vdyA12 PHE 53 HD2 0.01 0.08 -0.09 -0.04 7.28 7.24 1vdyA12 PHE 53 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1vdyA12 PHE 53 HZ -0.00 -0.08 -0.07 -0.04 7.32 7.13 1vdyA12 ILE 54 H 0.19 0.44 -0.18 -0.55 8.25 8.16 1vdyA12 ILE 54 HA 0.11 0.05 0.44 -0.75 4.18 4.02 1vdyA12 ILE 54 HB 0.16 0.11 0.16 -0.04 1.89 2.28 1vdyA12 ILE 54 HG12 0.07 -0.03 -0.04 -0.04 1.49 1.45 1vdyA12 ILE 54 HG13 0.16 0.16 -0.05 -0.04 1.21 1.44 1vdyA12 ILE 54 HG23 0.11 -0.02 -0.09 -0.04 0.93 0.89 1vdyA12 ILE 54 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1vdyA12 LEU 55 H 0.08 0.64 -0.03 -0.55 8.37 8.51 1vdyA12 LEU 55 HA 0.02 0.02 0.39 -0.75 4.35 4.02 1vdyA12 LEU 55 HB2 0.01 0.13 0.15 -0.04 1.64 1.88 1vdyA12 LEU 55 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.61 1vdyA12 LEU 55 HG 0.05 0.12 0.05 -0.04 1.64 1.82 1vdyA12 LEU 55 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1vdyA12 LEU 55 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1vdyA12 LYS 56 H 0.04 0.40 -0.32 -0.55 8.42 7.99 1vdyA12 LYS 56 HA 0.02 -0.01 0.30 -0.75 4.32 3.87 1vdyA12 LYS 56 HB2 0.12 0.17 0.11 -0.04 1.87 2.23 1vdyA12 LYS 56 HB3 0.08 -0.08 0.10 -0.04 1.79 1.84 1vdyA12 LYS 56 HG2 -0.02 0.09 0.10 -0.04 1.46 1.59 1vdyA12 LYS 56 HG3 -0.03 -0.06 0.00 -0.04 1.46 1.34 1vdyA12 LYS 56 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 1vdyA12 LYS 56 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1vdyA12 LYS 56 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 1vdyA12 LYS 56 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1vdyA12 ARG 57 H 0.04 0.44 -0.78 -0.55 8.46 7.61 1vdyA12 ARG 57 HA 0.02 0.03 0.74 -0.75 4.34 4.38 1vdyA12 ARG 57 HB2 0.01 0.12 0.12 -0.04 1.90 2.11 1vdyA12 ARG 57 HB3 0.01 0.02 0.04 -0.04 1.80 1.83 1vdyA12 ARG 57 HG2 0.07 0.19 0.11 -0.04 1.67 2.00 1vdyA12 ARG 57 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 1vdyA12 ARG 57 HD2 0.06 -0.03 -0.24 -0.04 3.22 2.97 1vdyA12 ARG 57 HD3 0.07 -0.05 -0.13 -0.04 3.22 3.08 1vdyA12 LEU 58 H -0.01 0.37 0.04 -0.55 8.37 8.23 1vdyA12 LEU 58 HA -0.08 0.03 0.42 -0.75 4.35 3.97 1vdyA12 LEU 58 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 1vdyA12 LEU 58 HB3 -0.09 0.04 0.09 -0.04 1.64 1.64 1vdyA12 LEU 58 HG -0.05 -0.02 0.02 -0.04 1.64 1.55 1vdyA12 LEU 58 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1vdyA12 LEU 58 HD23 -0.10 0.02 -0.07 -0.04 0.89 0.70 1vdyA12 ASP 59 H -0.01 0.10 -0.63 -0.55 8.40 7.31 1vdyA12 ASP 59 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1vdyA12 ASP 59 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 1vdyA12 ASP 59 HB3 0.01 0.18 -0.03 -0.04 2.70 2.82 1vdyA12 ASN 60 H -0.00 0.20 -0.33 -0.55 8.53 7.86 1vdyA12 ASN 60 HA 0.02 -0.11 0.27 -0.75 4.76 4.19 1vdyA12 ASN 60 HB2 0.01 0.11 0.16 -0.04 2.88 3.12 1vdyA12 ASN 60 HB3 -0.00 0.09 0.05 -0.04 2.79 2.88 1vdyA12 ASN 60 HD21 0.02 0.10 0.07 -0.04 7.03 7.18 1vdyA12 ASN 60 HD22 0.02 -0.06 0.06 -0.04 7.74 7.71 1vdyA12 LYS 61 H 0.04 0.03 0.17 -0.55 8.42 8.12 1vdyA12 LYS 61 HA 0.12 0.16 0.47 -0.75 4.32 4.31 1vdyA12 LYS 61 HB2 0.06 -0.07 0.16 -0.04 1.87 1.97 1vdyA12 LYS 61 HB3 0.10 -0.03 0.05 -0.04 1.79 1.87 1vdyA12 LYS 61 HG2 0.06 0.13 0.05 -0.04 1.46 1.66 1vdyA12 LYS 61 HG3 0.05 -0.03 0.06 -0.04 1.46 1.49 1vdyA12 LYS 61 HD2 0.11 0.02 0.07 -0.04 1.69 1.84 1vdyA12 LYS 61 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 1vdyA12 LYS 61 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 1vdyA12 LYS 61 HE3 0.06 -0.03 0.02 -0.04 2.99 3.00 1vdyA12 SER 62 H 0.06 -0.01 -0.15 -0.55 8.46 7.81 1vdyA12 SER 62 HA 0.17 0.12 0.51 -0.75 4.49 4.54 1vdyA12 SER 62 HB2 0.04 -0.01 0.08 -0.04 3.95 4.02 1vdyA12 SER 62 HB3 0.06 -0.04 0.08 -0.04 3.93 3.99 1vdyA12 PRO 63 HA -0.07 0.22 0.36 -0.51 4.44 4.44 1vdyA12 PRO 63 HB2 0.00 0.05 -0.29 -0.04 2.28 2.00 1vdyA12 PRO 63 HB3 0.03 0.07 -0.01 -0.04 2.02 2.08 1vdyA12 PRO 63 HG2 0.04 -0.07 0.07 -0.04 2.03 2.03 1vdyA12 PRO 63 HG3 -0.03 0.05 0.06 -0.04 2.03 2.06 1vdyA12 PRO 63 HD2 0.14 0.04 0.24 -0.04 3.68 4.06 1vdyA12 PRO 63 HD3 0.10 0.26 0.25 -0.04 3.65 4.21 1vdyA12 ILE 64 H 0.02 0.09 -0.14 -0.55 8.25 7.68 1vdyA12 ILE 64 HA -0.01 0.04 0.29 -0.75 4.18 3.74 1vdyA12 ILE 64 HB 0.01 -0.03 0.00 -0.04 1.89 1.83 1vdyA12 ILE 64 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 1vdyA12 ILE 64 HG13 0.02 -0.12 0.02 -0.04 1.21 1.09 1vdyA12 ILE 64 HG23 -0.00 0.05 -0.34 -0.04 0.93 0.59 1vdyA12 ILE 64 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1vdyA12 VAL 65 H -0.00 0.03 -0.25 -0.55 8.24 7.47 1vdyA12 VAL 65 HA -0.02 0.17 0.19 -0.75 4.13 3.72 1vdyA12 VAL 65 HB -0.01 0.07 0.03 -0.04 2.12 2.17 1vdyA12 VAL 65 HG13 -0.00 0.07 0.02 -0.04 0.97 1.02 1vdyA12 VAL 65 HG23 0.00 0.00 -0.03 -0.04 0.95 0.89 1vdyA12 LYS 66 H -0.06 0.20 -0.45 -0.55 8.42 7.55 1vdyA12 LYS 66 HA -0.08 0.04 0.31 -0.75 4.32 3.83 1vdyA12 LYS 66 HB2 -0.21 0.01 0.16 -0.04 1.87 1.79 1vdyA12 LYS 66 HB3 -0.21 -0.05 0.03 -0.04 1.79 1.52 1vdyA12 LYS 66 HG2 -0.13 0.07 0.01 -0.04 1.46 1.36 1vdyA12 LYS 66 HG3 -0.21 0.03 0.01 -0.04 1.46 1.25 1vdyA12 LYS 66 HD2 -0.77 -0.14 0.02 -0.04 1.69 0.76 1vdyA12 LYS 66 HD3 -0.29 -0.01 0.08 -0.04 1.68 1.42 1vdyA12 LYS 66 HE2 -0.11 0.25 -0.17 -0.04 2.99 2.92 1vdyA12 LYS 66 HE3 -0.22 -0.10 -0.07 -0.04 2.99 2.56 1vdyA12 GLN 67 H -0.08 0.53 0.05 -0.55 8.47 8.42 1vdyA12 GLN 67 HA -0.05 -0.01 0.39 -0.75 4.36 3.94 1vdyA12 GLN 67 HB2 -0.04 0.01 -0.00 -0.04 2.15 2.08 1vdyA12 GLN 67 HB3 -0.02 0.05 0.03 -0.04 2.02 2.03 1vdyA12 GLN 67 HG2 -0.01 0.10 -0.08 -0.04 2.40 2.37 1vdyA12 GLN 67 HG3 -0.00 -0.10 -0.19 -0.04 2.39 2.06 1vdyA12 GLN 67 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 1vdyA12 GLN 67 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1vdyA12 LYS 68 H -0.03 0.63 -0.27 -0.55 8.42 8.19 1vdyA12 LYS 68 HA -0.03 -0.06 0.40 -0.75 4.32 3.88 1vdyA12 LYS 68 HB2 -0.03 0.10 0.12 -0.04 1.87 2.02 1vdyA12 LYS 68 HB3 -0.04 0.23 0.24 -0.04 1.79 2.18 1vdyA12 LYS 68 HG2 -0.02 -0.09 -0.09 -0.04 1.46 1.22 1vdyA12 LYS 68 HG3 -0.02 -0.02 -0.36 -0.04 1.46 1.01 1vdyA12 LYS 68 HD2 -0.02 0.19 -0.20 -0.04 1.69 1.62 1vdyA12 LYS 68 HD3 -0.04 -0.05 -0.18 -0.04 1.68 1.37 1vdyA12 LYS 68 HE2 -0.04 0.18 -0.02 -0.04 2.99 3.07 1vdyA12 LYS 68 HE3 -0.04 -0.11 -0.00 -0.04 2.99 2.80 1vdyA12 ALA 69 H -0.03 0.53 -0.17 -0.55 8.40 8.19 1vdyA12 ALA 69 HA 0.00 -0.03 0.45 -0.75 4.34 4.01 1vdyA12 ALA 69 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1vdyA12 LEU 70 H -0.03 0.55 -0.07 -0.55 8.37 8.28 1vdyA12 LEU 70 HA -0.01 -0.03 0.32 -0.75 4.35 3.87 1vdyA12 LEU 70 HB2 -0.02 0.13 0.19 -0.04 1.64 1.90 1vdyA12 LEU 70 HB3 -0.00 -0.09 -0.14 -0.04 1.64 1.37 1vdyA12 LEU 70 HG -0.06 0.15 0.05 -0.04 1.64 1.74 1vdyA12 LEU 70 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.79 1vdyA12 LEU 70 HD23 -0.10 -0.02 -0.16 -0.04 0.89 0.56 1vdyA12 ARG 71 H 0.00 0.59 -0.12 -0.55 8.46 8.38 1vdyA12 ARG 71 HA 0.05 -0.01 0.44 -0.75 4.34 4.06 1vdyA12 ARG 71 HB2 0.01 0.03 0.12 -0.04 1.90 2.02 1vdyA12 ARG 71 HB3 -0.01 0.12 0.08 -0.04 1.80 1.95 1vdyA12 ARG 71 HG2 0.08 -0.08 0.01 -0.04 1.67 1.65 1vdyA12 ARG 71 HG3 0.05 -0.03 0.04 -0.04 1.67 1.69 1vdyA12 ARG 71 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1vdyA12 ARG 71 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.12 1vdyA12 LEU 72 H 0.01 0.49 -0.18 -0.55 8.37 8.14 1vdyA12 LEU 72 HA 0.03 -0.05 0.42 -0.75 4.35 4.00 1vdyA12 LEU 72 HB2 -0.04 0.11 0.13 -0.04 1.64 1.80 1vdyA12 LEU 72 HB3 0.01 0.12 0.18 -0.04 1.64 1.92 1vdyA12 LEU 72 HG -0.03 -0.07 -0.14 -0.04 1.64 1.36 1vdyA12 LEU 72 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.78 1vdyA12 LEU 72 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1vdyA12 ILE 73 H 0.07 0.73 -0.09 -0.55 8.25 8.41 1vdyA12 ILE 73 HA 0.29 -0.04 0.31 -0.75 4.18 3.99 1vdyA12 ILE 73 HB 0.05 0.14 0.13 -0.04 1.89 2.17 1vdyA12 ILE 73 HG12 0.15 -0.08 -0.04 -0.04 1.49 1.48 1vdyA12 ILE 73 HG13 0.09 0.15 0.01 -0.04 1.21 1.41 1vdyA12 ILE 73 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1vdyA12 ILE 73 HD13 0.00 -0.02 -0.14 -0.04 0.88 0.69 1vdyA12 LYS 74 H 0.07 0.46 -0.12 -0.55 8.42 8.28 1vdyA12 LYS 74 HA 0.04 0.01 0.42 -0.75 4.32 4.04 1vdyA12 LYS 74 HB2 0.04 -0.02 -0.06 -0.04 1.87 1.79 1vdyA12 LYS 74 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 1vdyA12 LYS 74 HG2 0.06 0.23 0.20 -0.04 1.46 1.91 1vdyA12 LYS 74 HG3 0.09 0.02 0.07 -0.04 1.46 1.60 1vdyA12 LYS 74 HD2 0.05 -0.03 -0.13 -0.04 1.69 1.55 1vdyA12 LYS 74 HD3 0.06 -0.04 -0.02 -0.04 1.68 1.63 1vdyA12 LYS 74 HE2 0.05 0.02 -0.10 -0.04 2.99 2.91 1vdyA12 LYS 74 HE3 0.05 0.00 -0.17 -0.04 2.99 2.83 1vdyA12 TYR 75 H 0.18 0.69 -0.06 -0.55 8.29 8.54 1vdyA12 TYR 75 HA 0.01 -0.02 0.35 -0.75 4.56 4.15 1vdyA12 TYR 75 HB2 -0.00 0.07 0.09 -0.04 3.06 3.17 1vdyA12 TYR 75 HB3 -0.01 0.04 0.14 -0.04 2.98 3.10 1vdyA12 TYR 75 HD2 -0.02 0.03 -0.18 -0.04 7.15 6.94 1vdyA12 TYR 75 HE2 -0.02 -0.03 -0.15 -0.04 6.85 6.62 1vdyA12 ALA 76 H 0.20 0.76 -0.12 -0.55 8.40 8.70 1vdyA12 ALA 76 HA 0.08 -0.04 0.36 -0.75 4.34 3.98 1vdyA12 ALA 76 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1vdyA12 VAL 77 H 0.26 0.79 0.03 -0.55 8.24 8.77 1vdyA12 VAL 77 HA 0.32 -0.10 0.27 -0.75 4.13 3.86 1vdyA12 VAL 77 HB 0.06 0.11 0.10 -0.04 2.12 2.35 1vdyA12 VAL 77 HG13 -0.02 0.04 -0.12 -0.04 0.97 0.82 1vdyA12 VAL 77 HG23 -0.20 -0.03 -0.03 -0.04 0.95 0.65 1vdyA12 GLY 78 H 0.00 0.45 -0.44 -0.55 8.43 7.89 1vdyA12 GLY 78 HA2 -0.02 0.05 0.37 -0.51 4.01 3.90 1vdyA12 GLY 78 HA3 -0.05 0.05 0.27 -0.51 4.01 3.76 1vdyA12 LYS 79 H -0.02 0.41 -0.13 -0.55 8.42 8.13 1vdyA12 LYS 79 HA -0.03 0.10 0.70 -0.75 4.32 4.34 1vdyA12 LYS 79 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.80 1vdyA12 LYS 79 HB3 -0.10 0.05 -0.22 -0.04 1.79 1.48 1vdyA12 LYS 79 HG2 -0.15 0.24 0.05 -0.04 1.46 1.56 1vdyA12 LYS 79 HG3 -0.05 -0.06 -0.18 -0.04 1.46 1.13 1vdyA12 LYS 79 HD2 -0.30 -0.02 -0.07 -0.04 1.69 1.26 1vdyA12 LYS 79 HD3 -0.58 0.03 -0.08 -0.04 1.68 1.01 1vdyA12 LYS 79 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.88 1vdyA12 LYS 79 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.86 1vdyA12 SER 80 H 0.02 0.49 0.18 -0.55 8.46 8.60 1vdyA12 SER 80 HA -0.02 0.14 0.59 -0.75 4.49 4.45 1vdyA12 SER 80 HB2 -0.07 -0.07 -0.01 -0.04 3.95 3.76 1vdyA12 SER 80 HB3 -0.06 -0.02 0.12 -0.04 3.93 3.92 1vdyA12 GLY 81 H 0.04 0.13 -0.18 -0.55 8.43 7.88 1vdyA12 GLY 81 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1vdyA12 GLY 81 HA3 0.03 0.17 0.62 -0.51 4.01 4.32 1vdyA12 SER 82 H 0.02 0.22 0.12 -0.55 8.46 8.27 1vdyA12 SER 82 HA 0.01 0.16 0.34 -0.75 4.49 4.25 1vdyA12 SER 82 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1vdyA12 SER 82 HB3 -0.00 0.06 0.13 -0.04 3.93 4.08 1vdyA12 GLU 83 H 0.04 0.10 -0.51 -0.55 8.60 7.69 1vdyA12 GLU 83 HA 0.01 0.06 0.37 -0.75 4.29 3.99 1vdyA12 GLU 83 HB2 0.05 0.06 0.03 -0.04 2.09 2.19 1vdyA12 GLU 83 HB3 0.03 -0.00 -0.03 -0.04 1.99 1.95 1vdyA12 GLU 83 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 1vdyA12 GLU 83 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1vdyA12 PHE 84 H 0.17 0.37 -0.07 -0.55 8.34 8.25 1vdyA12 PHE 84 HA -0.01 0.01 0.33 -0.75 4.62 4.20 1vdyA12 PHE 84 HB2 0.01 -0.01 0.02 -0.04 3.15 3.13 1vdyA12 PHE 84 HB3 -0.02 0.15 0.02 -0.04 3.06 3.17 1vdyA12 PHE 84 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 1vdyA12 PHE 84 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1vdyA12 PHE 84 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 1vdyA12 ARG 85 H 0.00 0.17 -0.54 -0.55 8.46 7.54 1vdyA12 ARG 85 HA -0.33 0.05 0.40 -0.75 4.34 3.70 1vdyA12 ARG 85 HB2 -0.06 -0.02 0.15 -0.04 1.90 1.93 1vdyA12 ARG 85 HB3 -0.08 0.07 0.19 -0.04 1.80 1.94 1vdyA12 ARG 85 HG2 -0.18 0.03 0.06 -0.04 1.67 1.53 1vdyA12 ARG 85 HG3 -0.17 -0.02 0.15 -0.04 1.67 1.58 1vdyA12 ARG 85 HD2 -0.07 0.07 0.15 -0.04 3.22 3.32 1vdyA12 ARG 85 HD3 -0.05 -0.05 0.09 -0.04 3.22 3.17 1vdyA12 ARG 86 H -0.07 0.33 -0.01 -0.55 8.46 8.15 1vdyA12 ARG 86 HA -0.09 0.07 0.39 -0.75 4.34 3.96 1vdyA12 ARG 86 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 1vdyA12 ARG 86 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1vdyA12 ARG 86 HG2 -0.03 0.12 0.15 -0.04 1.67 1.87 1vdyA12 ARG 86 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 1vdyA12 ARG 86 HD2 -0.04 0.02 0.02 -0.04 3.22 3.18 1vdyA12 ARG 86 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.17 1vdyA12 GLU 87 H -0.06 0.36 -0.18 -0.55 8.60 8.17 1vdyA12 GLU 87 HA -0.05 0.01 0.43 -0.75 4.29 3.93 1vdyA12 GLU 87 HB2 0.02 0.08 0.09 -0.04 2.09 2.23 1vdyA12 GLU 87 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 1vdyA12 GLU 87 HG2 0.02 -0.03 -0.02 -0.04 2.34 2.27 1vdyA12 GLU 87 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1vdyA12 MET 88 H -0.34 0.63 -0.18 -0.55 8.47 8.04 1vdyA12 MET 88 HA -0.22 -0.03 0.29 -0.75 4.52 3.81 1vdyA12 MET 88 HB2 -1.06 0.01 0.10 -0.04 2.15 1.16 1vdyA12 MET 88 HB3 -0.57 0.15 0.19 -0.04 2.03 1.75 1vdyA12 MET 88 HG2 -0.43 -0.00 -0.02 -0.04 2.63 2.14 1vdyA12 MET 88 HG3 -0.31 -0.01 -0.10 -0.04 2.56 2.10 1vdyA12 MET 88 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 1vdyA12 GLN 89 H -0.26 0.57 -0.11 -0.55 8.47 8.12 1vdyA12 GLN 89 HA -0.28 -0.02 0.32 -0.75 4.36 3.63 1vdyA12 GLN 89 HB2 -0.05 0.07 0.11 -0.04 2.15 2.24 1vdyA12 GLN 89 HB3 0.07 -0.05 0.04 -0.04 2.02 2.04 1vdyA12 GLN 89 HG2 -0.62 -0.06 0.00 -0.04 2.40 1.69 1vdyA12 GLN 89 HG3 -0.23 0.11 0.04 -0.04 2.39 2.27 1vdyA12 GLN 89 HE21 -0.42 0.27 -0.09 -0.04 6.97 6.69 1vdyA12 GLN 89 HE22 -0.07 0.01 0.02 -0.04 7.69 7.61 1vdyA12 ARG 90 H -0.06 0.42 -0.21 -0.55 8.46 8.06 1vdyA12 ARG 90 HA 0.01 -0.01 0.37 -0.75 4.34 3.97 1vdyA12 ARG 90 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 1vdyA12 ARG 90 HB3 -0.03 0.24 0.17 -0.04 1.80 2.14 1vdyA12 ARG 90 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.57 1vdyA12 ARG 90 HG3 -0.01 -0.00 -0.18 -0.04 1.67 1.43 1vdyA12 ARG 90 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 1vdyA12 ARG 90 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1vdyA12 ASN 91 H -0.05 0.44 -0.36 -0.55 8.53 8.02 1vdyA12 ASN 91 HA -0.01 0.11 0.78 -0.75 4.76 4.89 1vdyA12 ASN 91 HB2 -0.03 0.08 0.04 -0.04 2.88 2.92 1vdyA12 ASN 91 HB3 -0.02 -0.08 0.16 -0.04 2.79 2.81 1vdyA12 ASN 91 HD21 -0.04 0.47 0.06 -0.04 7.03 7.49 1vdyA12 ASN 91 HD22 -0.02 -0.09 -0.05 -0.04 7.74 7.55 1vdyA12 SER 92 H -0.01 0.47 -0.13 -0.55 8.46 8.25 1vdyA12 SER 92 HA -0.05 0.02 0.35 -0.75 4.49 4.06 1vdyA12 SER 92 HB2 -0.07 0.17 0.14 -0.04 3.95 4.15 1vdyA12 SER 92 HB3 0.16 0.12 0.13 -0.04 3.93 4.29 1vdyA12 VAL 93 H 0.01 0.18 -0.68 -0.55 8.24 7.20 1vdyA12 VAL 93 HA -0.00 0.02 0.41 -0.75 4.13 3.80 1vdyA12 VAL 93 HB 0.01 0.05 0.06 -0.04 2.12 2.20 1vdyA12 VAL 93 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 1vdyA12 VAL 93 HG23 0.01 0.00 0.00 -0.04 0.95 0.92 1vdyA12 ALA 94 H -0.04 0.49 -0.16 -0.55 8.40 8.15 1vdyA12 ALA 94 HA -0.07 0.06 0.27 -0.75 4.34 3.85 1vdyA12 ALA 94 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1vdyA12 VAL 95 H -0.09 0.37 -0.36 -0.55 8.24 7.61 1vdyA12 VAL 95 HA -0.21 0.12 0.70 -0.75 4.13 3.99 1vdyA12 VAL 95 HB -0.09 0.09 0.14 -0.04 2.12 2.21 1vdyA12 VAL 95 HG13 -0.15 -0.02 0.01 -0.04 0.97 0.77 1vdyA12 VAL 95 HG23 -0.07 -0.01 -0.05 -0.04 0.95 0.77 1vdyA12 ARG 96 H -0.15 0.52 0.12 -0.55 8.46 8.39 1vdyA12 ARG 96 HA -0.77 0.04 0.32 -0.75 4.34 3.17 1vdyA12 ARG 96 HB2 -0.03 0.01 0.10 -0.04 1.90 1.95 1vdyA12 ARG 96 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 1vdyA12 ARG 96 HG2 0.13 -0.00 0.00 -0.04 1.67 1.75 1vdyA12 ARG 96 HG3 0.02 0.15 0.03 -0.04 1.67 1.83 1vdyA12 ARG 96 HD2 0.12 0.00 -0.17 -0.04 3.22 3.13 1vdyA12 ARG 96 HD3 0.04 -0.06 -0.13 -0.04 3.22 3.03 1vdyA12 ASN 97 H -0.16 0.65 -0.17 -0.55 8.53 8.30 1vdyA12 ASN 97 HA 0.06 0.03 0.42 -0.75 4.76 4.51 1vdyA12 ASN 97 HB2 0.01 -0.06 0.08 -0.04 2.88 2.87 1vdyA12 ASN 97 HB3 -0.02 0.05 0.07 -0.04 2.79 2.85 1vdyA12 ASN 97 HD21 -0.10 0.36 0.08 -0.04 7.03 7.32 1vdyA12 ASN 97 HD22 -0.11 0.13 -0.01 -0.04 7.74 7.71 1vdyA12 LEU 98 H -0.41 0.43 -0.62 -0.55 8.37 7.22 1vdyA12 LEU 98 HA -0.18 0.05 0.65 -0.75 4.35 4.12 1vdyA12 LEU 98 HB2 -0.35 0.27 0.15 -0.04 1.64 1.67 1vdyA12 LEU 98 HB3 -0.19 -0.09 0.03 -0.04 1.64 1.34 1vdyA12 LEU 98 HG -0.23 0.19 0.04 -0.04 1.64 1.60 1vdyA12 LEU 98 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.70 1vdyA12 LEU 98 HD23 -0.33 -0.01 -0.00 -0.04 0.89 0.51 1vdyA12 PHE 99 H -0.38 0.41 -0.20 -0.55 8.34 7.62 1vdyA12 PHE 99 HA -0.06 0.04 0.31 -0.75 4.62 4.16 1vdyA12 PHE 99 HB2 0.10 0.08 0.07 -0.04 3.15 3.35 1vdyA12 PHE 99 HB3 0.06 -0.04 0.10 -0.04 3.06 3.13 1vdyA12 PHE 99 HD2 -0.29 0.02 0.03 -0.04 7.28 7.00 1vdyA12 PHE 99 HE2 -0.35 -0.06 -0.22 -0.04 7.38 6.71 1vdyA12 PHE 99 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.12 1vdyA12 HIS 100 H -0.18 0.14 -0.73 -0.55 8.41 7.10 1vdyA12 HIS 100 HA 0.09 0.15 0.68 -0.75 4.63 4.80 1vdyA12 HIS 100 HB2 0.05 -0.05 0.09 -0.04 3.26 3.31 1vdyA12 HIS 100 HB3 0.09 0.01 -0.12 -0.04 3.20 3.13 1vdyA12 HIS 100 HD2 0.12 -0.04 -0.12 -0.04 6.97 6.89 1vdyA12 HIS 100 HE1 0.03 -0.06 -0.01 -0.04 7.75 7.67 1vdyA12 TYR 101 H 0.00 0.49 -0.08 -0.55 8.29 8.15 1vdyA12 TYR 101 HA -0.08 -0.01 0.73 -0.75 4.56 4.45 1vdyA12 TYR 101 HB2 -0.17 0.06 0.16 -0.04 3.06 3.07 1vdyA12 TYR 101 HB3 -0.13 0.13 0.27 -0.04 2.98 3.22 1vdyA12 TYR 101 HD2 -0.06 0.06 -0.06 -0.04 7.15 7.05 1vdyA12 TYR 101 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 1vdyA12 LYS 102 H -0.35 0.11 0.24 -0.55 8.42 7.85 1vdyA12 LYS 102 HA -0.09 0.16 0.68 -0.75 4.32 4.32 1vdyA12 LYS 102 HB2 -0.07 -0.04 0.06 -0.04 1.87 1.78 1vdyA12 LYS 102 HB3 -0.04 0.07 -0.06 -0.04 1.79 1.72 1vdyA12 LYS 102 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.42 1vdyA12 LYS 102 HG3 -0.13 -0.03 0.17 -0.04 1.46 1.43 1vdyA12 LYS 102 HD2 -0.10 -0.06 0.03 -0.04 1.69 1.53 1vdyA12 LYS 102 HD3 -0.14 0.28 -0.17 -0.04 1.68 1.61 1vdyA12 LYS 102 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 1vdyA12 LYS 102 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 1vdyA12 GLY 103 H -0.99 -0.02 0.08 -0.55 8.43 6.95 1vdyA12 GLY 103 HA2 -0.53 0.06 0.33 -0.51 4.01 3.36 1vdyA12 GLY 103 HA3 -0.45 -0.02 0.37 -0.51 4.01 3.40 1vdyA12 HIS 104 H -0.68 0.15 0.27 -0.55 8.41 7.59 1vdyA12 HIS 104 HA -0.03 0.19 0.78 -0.75 4.63 4.82 1vdyA12 HIS 104 HB2 -0.00 0.07 0.11 -0.04 3.26 3.39 1vdyA12 HIS 104 HB3 -0.02 0.04 -0.02 -0.04 3.20 3.16 1vdyA12 HIS 104 HD2 0.02 0.20 -0.11 -0.04 6.97 7.03 1vdyA12 HIS 104 HE1 0.06 0.19 0.06 -0.04 7.75 8.02 1vdyA12 PRO 105 HA 0.03 -0.09 0.59 -0.51 4.44 4.46 1vdyA12 PRO 105 HB2 0.04 0.04 0.09 -0.04 2.28 2.40 1vdyA12 PRO 105 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 1vdyA12 PRO 105 HG2 0.05 0.03 -0.04 -0.04 2.03 2.03 1vdyA12 PRO 105 HG3 0.03 0.10 0.05 -0.04 2.03 2.17 1vdyA12 PRO 105 HD2 0.11 0.12 0.23 -0.04 3.68 4.09 1vdyA12 PRO 105 HD3 0.04 0.21 0.18 -0.04 3.65 4.05 1vdyA12 ASP 106 H 0.05 -0.14 0.27 -0.55 8.40 8.02 1vdyA12 ASP 106 HA 0.08 0.35 0.93 -0.75 4.63 5.24 1vdyA12 ASP 106 HB2 0.04 -0.18 0.10 -0.04 2.71 2.63 1vdyA12 ASP 106 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 1vdyA12 PRO 107 HA 0.02 0.14 0.31 -0.51 4.44 4.40 1vdyA12 PRO 107 HB2 0.01 0.07 0.05 -0.04 2.28 2.36 1vdyA12 PRO 107 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1vdyA12 PRO 107 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1vdyA12 PRO 107 HG3 0.01 0.09 0.09 -0.04 2.03 2.19 1vdyA12 PRO 107 HD2 0.04 0.06 0.26 -0.04 3.68 3.99 1vdyA12 PRO 107 HD3 0.03 0.23 0.20 -0.04 3.65 4.07 1vdyA12 LEU 108 H 0.02 -0.09 -0.56 -0.55 8.37 7.20 1vdyA12 LEU 108 HA 0.01 0.28 0.88 -0.75 4.35 4.77 1vdyA12 LEU 108 HB2 0.02 -0.14 0.16 -0.04 1.64 1.63 1vdyA12 LEU 108 HB3 0.01 0.10 0.07 -0.04 1.64 1.79 1vdyA12 LEU 108 HG 0.01 0.04 -0.22 -0.04 1.64 1.42 1vdyA12 LEU 108 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 1vdyA12 LEU 108 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1vdyA12 LYS 109 H 0.02 0.06 0.09 -0.55 8.42 8.03 1vdyA12 LYS 109 HA 0.02 0.17 0.25 -0.75 4.32 4.00 1vdyA12 LYS 109 HB2 0.02 -0.18 0.07 -0.04 1.87 1.74 1vdyA12 LYS 109 HB3 0.02 0.08 0.10 -0.04 1.79 1.95 1vdyA12 LYS 109 HG2 0.01 0.01 0.05 -0.04 1.46 1.50 1vdyA12 LYS 109 HG3 0.02 -0.02 0.08 -0.04 1.46 1.49 1vdyA12 LYS 109 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 1vdyA12 LYS 109 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 1vdyA12 LYS 109 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1vdyA12 LYS 109 HE3 0.01 -0.09 -0.01 -0.04 2.99 2.87 1vdyA12 GLY 110 H 0.02 0.12 -0.55 -0.55 8.43 7.47 1vdyA12 GLY 110 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 1vdyA12 GLY 110 HA3 0.02 0.16 0.27 -0.51 4.01 3.95 1vdyA12 ASP 111 H 0.03 -0.23 0.19 -0.55 8.40 7.84 1vdyA12 ASP 111 HA 0.01 -0.04 0.32 -0.75 4.63 4.18 1vdyA12 ASP 111 HB2 0.01 0.24 0.15 -0.04 2.71 3.08 1vdyA12 ASP 111 HB3 0.01 0.03 0.18 -0.04 2.70 2.89 1vdyA12 ALA 112 H 0.02 -0.18 -0.12 -0.55 8.40 7.57 1vdyA12 ALA 112 HA 0.02 0.27 0.82 -0.75 4.34 4.70 1vdyA12 ALA 112 HB3 0.02 0.05 -0.02 -0.04 1.41 1.42 1vdyA12 LEU 113 H 0.02 0.02 0.09 -0.55 8.37 7.95 1vdyA12 LEU 113 HA 0.01 0.13 0.32 -0.75 4.35 4.06 1vdyA12 LEU 113 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 1vdyA12 LEU 113 HB3 0.01 0.04 -0.06 -0.04 1.64 1.58 1vdyA12 LEU 113 HG 0.03 0.02 0.03 -0.04 1.64 1.68 1vdyA12 LEU 113 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 1vdyA12 LEU 113 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 1vdyA12 ASN 114 H 0.01 0.01 -0.20 -0.55 8.53 7.80 1vdyA12 ASN 114 HA 0.16 0.08 0.34 -0.75 4.76 4.58 1vdyA12 ASN 114 HB2 0.02 0.21 -0.26 -0.04 2.88 2.81 1vdyA12 ASN 114 HB3 -0.06 -0.02 0.01 -0.04 2.79 2.69 1vdyA12 ASN 114 HD21 -0.06 0.48 -0.14 -0.04 7.03 7.28 1vdyA12 ASN 114 HD22 -0.01 -0.09 -0.13 -0.04 7.74 7.47 1vdyA12 LYS 115 H 0.04 0.02 -0.42 -0.55 8.42 7.50 1vdyA12 LYS 115 HA 0.07 0.12 0.34 -0.75 4.32 4.10 1vdyA12 LYS 115 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 1vdyA12 LYS 115 HB3 0.04 -0.01 -0.09 -0.04 1.79 1.70 1vdyA12 LYS 115 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1vdyA12 LYS 115 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 1vdyA12 LYS 115 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1vdyA12 LYS 115 HD3 0.04 -0.02 -0.07 -0.04 1.68 1.60 1vdyA12 LYS 115 HE2 0.03 -0.24 -0.17 -0.04 2.99 2.57 1vdyA12 LYS 115 HE3 0.03 0.04 0.08 -0.04 2.99 3.09 1vdyA12 ALA 116 H 0.03 0.60 -0.10 -0.55 8.40 8.39 1vdyA12 ALA 116 HA 0.03 -0.04 0.30 -0.75 4.34 3.88 1vdyA12 ALA 116 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1vdyA12 VAL 117 H 0.01 0.40 -0.44 -0.55 8.24 7.66 1vdyA12 VAL 117 HA -0.05 -0.03 0.46 -0.75 4.13 3.75 1vdyA12 VAL 117 HB -0.07 0.19 0.17 -0.04 2.12 2.37 1vdyA12 VAL 117 HG13 -0.32 -0.01 -0.09 -0.04 0.97 0.51 1vdyA12 VAL 117 HG23 -0.14 0.01 0.10 -0.04 0.95 0.88 1vdyA12 ARG 118 H 0.05 0.40 0.07 -0.55 8.46 8.43 1vdyA12 ARG 118 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1vdyA12 ARG 118 HB2 0.19 -0.07 -0.03 -0.04 1.90 1.96 1vdyA12 ARG 118 HB3 0.11 0.30 0.09 -0.04 1.80 2.26 1vdyA12 ARG 118 HG2 0.13 0.10 0.02 -0.04 1.67 1.88 1vdyA12 ARG 118 HG3 0.11 0.11 0.23 -0.04 1.67 2.09 1vdyA12 ARG 118 HD2 0.10 -0.12 0.06 -0.04 3.22 3.21 1vdyA12 ARG 118 HD3 0.16 -0.03 -0.21 -0.04 3.22 3.10 1vdyA12 GLU 119 H 0.09 0.74 -0.15 -0.55 8.60 8.74 1vdyA12 GLU 119 HA 0.18 0.03 0.37 -0.75 4.29 4.11 1vdyA12 GLU 119 HB2 0.06 0.05 -0.01 -0.04 2.09 2.15 1vdyA12 GLU 119 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.96 1vdyA12 GLU 119 HG2 0.09 0.06 -0.06 -0.04 2.34 2.38 1vdyA12 GLU 119 HG3 0.06 -0.09 -0.23 -0.04 2.34 2.04 1vdyA12 THR 120 H 0.05 0.59 -0.06 -0.55 8.28 8.31 1vdyA12 THR 120 HA 0.07 -0.01 0.40 -0.75 4.39 4.10 1vdyA12 THR 120 HB 0.01 0.12 0.14 -0.04 4.32 4.56 1vdyA12 THR 120 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1vdyA12 ALA 121 H 0.03 0.52 -0.28 -0.55 8.40 8.13 1vdyA12 ALA 121 HA -0.03 -0.06 0.38 -0.75 4.34 3.87 1vdyA12 ALA 121 HB3 -0.20 0.07 0.11 -0.04 1.41 1.34 1vdyA12 HIS 122 H 0.24 0.53 -0.34 -0.55 8.41 8.30 1vdyA12 HIS 122 HA 0.37 0.01 0.46 -0.75 4.63 4.72 1vdyA12 HIS 122 HB2 0.10 0.24 0.18 -0.04 3.26 3.74 1vdyA12 HIS 122 HB3 0.04 -0.06 0.00 -0.04 3.20 3.14 1vdyA12 HIS 122 HD2 0.08 0.05 -0.03 -0.04 6.97 7.04 1vdyA12 HIS 122 HE1 -0.88 -0.02 0.01 -0.04 7.75 6.81 1vdyA12 GLU 123 H 0.17 0.34 -0.11 -0.55 8.60 8.45 1vdyA12 GLU 123 HA 0.10 0.03 0.47 -0.75 4.29 4.14 1vdyA12 GLU 123 HB2 0.08 0.13 0.16 -0.04 2.09 2.41 1vdyA12 GLU 123 HB3 0.06 -0.04 0.03 -0.04 1.99 2.01 1vdyA12 GLU 123 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 1vdyA12 GLU 123 HG3 0.10 0.06 0.06 -0.04 2.34 2.51 1vdyA12 THR 124 H 0.08 0.68 -0.05 -0.55 8.28 8.44 1vdyA12 THR 124 HA 0.04 -0.03 0.38 -0.75 4.39 4.03 1vdyA12 THR 124 HB 0.01 0.10 0.13 -0.04 4.32 4.52 1vdyA12 THR 124 HG23 -0.01 -0.04 -0.05 -0.04 1.22 1.08 1vdyA12 ILE 125 H 0.14 0.61 -0.18 -0.55 8.25 8.27 1vdyA12 ILE 125 HA 0.16 -0.02 0.49 -0.75 4.18 4.05 1vdyA12 ILE 125 HB 0.36 0.14 0.14 -0.04 1.89 2.50 1vdyA12 ILE 125 HG12 0.07 0.05 -0.01 -0.04 1.49 1.56 1vdyA12 ILE 125 HG13 0.29 -0.01 -0.05 -0.04 1.21 1.39 1vdyA12 ILE 125 HG23 0.32 -0.01 -0.12 -0.04 0.93 1.08 1vdyA12 ILE 125 HD13 0.24 -0.02 0.02 -0.04 0.88 1.07 1vdyA12 SER 126 H 0.16 0.44 -0.24 -0.55 8.46 8.27 1vdyA12 SER 126 HA 0.13 0.01 0.28 -0.75 4.49 4.16 1vdyA12 SER 126 HB2 0.10 -0.01 0.11 -0.04 3.95 4.10 1vdyA12 SER 126 HB3 0.09 0.12 0.24 -0.04 3.93 4.34 1vdyA12 ALA 127 H 0.06 0.53 -0.25 -0.55 8.40 8.19 1vdyA12 ALA 127 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 1vdyA12 ALA 127 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1vdyA12 ILE 128 H -0.05 0.61 -0.02 -0.55 8.25 8.25 1vdyA12 ILE 128 HA -0.25 -0.05 0.38 -0.75 4.18 3.50 1vdyA12 ILE 128 HB -0.21 0.14 0.21 -0.04 1.89 1.99 1vdyA12 ILE 128 HG12 -0.31 -0.08 -0.01 -0.04 1.49 1.05 1vdyA12 ILE 128 HG13 -0.14 0.07 0.04 -0.04 1.21 1.13 1vdyA12 ILE 128 HG23 -1.09 -0.03 -0.14 -0.04 0.93 -0.37 1vdyA12 ILE 128 HD13 -0.12 -0.03 -0.12 -0.04 0.88 0.56 1vdyA12 PHE 129 H 0.02 0.52 -0.19 -0.55 8.34 8.14 1vdyA12 PHE 129 HA -0.01 0.08 0.55 -0.75 4.62 4.48 1vdyA12 PHE 129 HB2 0.02 0.10 0.06 -0.04 3.15 3.28 1vdyA12 PHE 129 HB3 0.01 -0.05 0.13 -0.04 3.06 3.11 1vdyA12 PHE 129 HD2 0.01 0.10 0.01 -0.04 7.28 7.36 1vdyA12 PHE 129 HE2 -0.01 -0.04 -0.01 -0.04 7.38 7.28 1vdyA12 PHE 129 HZ -0.02 0.03 0.03 -0.04 7.32 7.32 1vdyA12 SER 130 H 0.00 0.44 -0.47 -0.55 8.46 7.88 1vdyA12 SER 130 HA 0.06 0.10 0.61 -0.75 4.49 4.50 1vdyA12 SER 130 HB2 0.02 0.19 0.19 -0.04 3.95 4.31 1vdyA12 SER 130 HB3 0.01 -0.07 0.14 -0.04 3.93 3.96 1vdyA12 GLU 131 H 0.00 0.15 0.06 -0.55 8.60 8.27 1vdyA12 GLU 131 HA 0.01 0.02 0.51 -0.75 4.29 4.08 1vdyA12 GLU 131 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 1vdyA12 GLU 131 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.90 1vdyA12 GLU 131 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1vdyA12 GLU 131 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 1vdyA12 GLU 132 H 0.02 0.10 0.16 -0.55 8.60 8.33 1vdyA12 GLU 132 HA 0.03 0.14 0.43 -0.75 4.29 4.14 1vdyA12 GLU 132 HB2 0.01 -0.06 0.24 -0.04 2.09 2.24 1vdyA12 GLU 132 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1vdyA12 GLU 132 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1vdyA12 GLU 132 HG3 0.02 0.14 0.08 -0.04 2.34 2.54 1vdyA12 ASN 133 H 0.03 0.45 0.18 -0.55 8.53 8.65 1vdyA12 ASN 133 HA 0.01 0.02 0.69 -0.75 4.76 4.73 1vdyA12 ASN 133 HB2 0.01 0.02 -0.15 -0.04 2.88 2.71 1vdyA12 ASN 133 HB3 0.01 0.05 0.03 -0.04 2.79 2.84 1vdyA12 ASN 133 HD21 0.00 0.01 -0.03 -0.04 7.03 6.96 1vdyA12 ASN 133 HD22 0.00 -0.05 -0.04 -0.04 7.74 7.61 1vdyA12 GLY 134 H 0.02 0.09 0.04 -0.55 8.43 8.03 1vdyA12 GLY 134 HA2 0.02 -0.02 0.32 -0.51 4.01 3.81 1vdyA12 GLY 134 HA3 0.03 0.19 0.68 -0.51 4.01 4.40 1vdyA12 SER 135 H 0.01 0.20 -0.05 -0.55 8.46 8.08 1vdyA12 SER 135 HA 0.01 0.12 0.67 -0.75 4.49 4.53 1vdyA12 SER 135 HB2 0.01 0.03 -0.16 -0.04 3.95 3.78 1vdyA12 SER 135 HB3 0.01 -0.03 0.13 -0.04 3.93 4.00 1vdyA12 GLY 136 H 0.01 0.15 -0.01 -0.55 8.43 8.03 1vdyA12 GLY 136 HA2 0.01 0.11 0.55 -0.51 4.01 4.17 1vdyA12 GLY 136 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 1vdyA12 PRO 137 HA -0.00 0.06 0.44 -0.51 4.44 4.43 1vdyA12 PRO 137 HB2 -0.00 0.05 0.12 -0.04 2.28 2.40 1vdyA12 PRO 137 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1vdyA12 PRO 137 HG2 -0.01 0.06 0.12 -0.04 2.03 2.15 1vdyA12 PRO 137 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 1vdyA12 PRO 137 HD2 -0.00 0.11 0.14 -0.04 3.68 3.88 1vdyA12 PRO 137 HD3 0.00 0.13 0.17 -0.04 3.65 3.91 1vdyA12 SER 138 H -0.01 0.45 0.22 -0.55 8.46 8.58 1vdyA12 SER 138 HA -0.01 0.20 0.67 -0.75 4.49 4.59 1vdyA12 SER 138 HB2 -0.01 0.09 -0.05 -0.04 3.95 3.94 1vdyA12 SER 138 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 1vdyA12 SER 139 H -0.01 0.11 -0.21 -0.55 8.46 7.81 1vdyA12 SER 139 HA -0.01 0.13 0.70 -0.75 4.49 4.56 1vdyA12 SER 139 HB2 -0.00 0.00 0.07 -0.04 3.95 3.97 1vdyA12 SER 139 HB3 -0.00 0.00 0.16 -0.04 3.93 4.05 1vdyA12 GLY 140 H -0.01 0.35 -0.28 -0.55 8.43 7.94 1vdyA12 GLY 140 HA2 -0.01 0.04 0.10 -0.51 4.01 3.63 1vdyA12 GLY 140 HA3 -0.01 0.13 0.28 -0.51 4.01 3.90