============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 -7.482 0.681 -6.596 -99.200 -91.000 TYR 15 0.840 -5.875 14.921 -3.125 -99.200 -91.000 PHE 20 1.000 7.956 21.454 3.529 -99.200 -91.000 TRP 24 1.040 -5.310 17.020 4.544 -99.200 -91.000 TRP6 24 1.020 -6.341 14.932 4.844 -99.200 -91.000 TRP 28 1.040 0.036 7.340 -10.000 -99.200 -91.000 TRP6 28 1.020 -2.209 7.538 -10.657 -99.200 -91.000 PHE 29 1.000 0.363 8.054 -1.711 -99.200 -91.000 HIS 36 0.900 3.300 -8.669 0.715 -99.200 -91.000 TYR 40 0.840 5.832 8.389 -1.201 -99.200 -91.000 TYR 41 0.840 6.858 5.568 -7.939 -99.200 -91.000 HIS 43 0.900 4.983 14.317 -14.028 -99.200 -91.000 PHE 79 1.000 -10.826 13.427 3.725 -99.200 -91.000 PHE 80 1.000 -6.991 5.432 2.701 -99.200 -91.000 TYR 89 0.840 2.453 5.648 7.266 -99.200 -91.000 PHE 91 1.000 -1.184 7.212 3.191 -99.200 -91.000 TRP 102 1.040 -6.878 4.050 -3.116 -99.200 -91.000 TRP6 102 1.020 -4.685 3.331 -3.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v5uA4 GLY 1 HA2 -0.02 -0.08 0.13 -0.51 4.01 3.53 1v5uA4 GLY 1 HA3 -0.04 -0.03 0.19 -0.51 4.01 3.62 1v5uA4 SER 2 H -0.04 0.14 0.13 -0.55 8.46 8.15 1v5uA4 SER 2 HA -0.02 0.26 0.88 -0.75 4.49 4.86 1v5uA4 SER 2 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 1v5uA4 SER 2 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 1v5uA4 SER 3 H -0.01 0.20 0.02 -0.55 8.46 8.12 1v5uA4 SER 3 HA -0.01 0.10 0.68 -0.75 4.49 4.51 1v5uA4 SER 3 HB2 -0.02 0.05 0.01 -0.04 3.95 3.95 1v5uA4 SER 3 HB3 -0.04 0.10 -0.13 -0.04 3.93 3.82 1v5uA4 GLY 4 H 0.02 0.10 -0.08 -0.55 8.43 7.93 1v5uA4 GLY 4 HA2 0.01 0.19 0.69 -0.51 4.01 4.39 1v5uA4 GLY 4 HA3 0.01 -0.09 0.38 -0.51 4.01 3.80 1v5uA4 SER 5 H 0.02 0.02 0.12 -0.55 8.46 8.07 1v5uA4 SER 5 HA 0.02 -0.03 0.38 -0.75 4.49 4.11 1v5uA4 SER 5 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.98 1v5uA4 SER 5 HB3 0.01 -0.09 -0.09 -0.04 3.93 3.72 1v5uA4 SER 6 H 0.04 0.08 0.15 -0.55 8.46 8.18 1v5uA4 SER 6 HA 0.02 0.16 0.82 -0.75 4.49 4.74 1v5uA4 SER 6 HB2 0.04 -0.03 0.20 -0.04 3.95 4.11 1v5uA4 SER 6 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 1v5uA4 GLY 7 H 0.01 0.24 0.20 -0.55 8.43 8.33 1v5uA4 GLY 7 HA2 0.02 -0.00 0.32 -0.51 4.01 3.83 1v5uA4 GLY 7 HA3 0.03 0.14 0.86 -0.51 4.01 4.53 1v5uA4 ARG 8 H 0.02 0.10 0.12 -0.55 8.46 8.14 1v5uA4 ARG 8 HA 0.01 0.29 0.79 -0.75 4.34 4.67 1v5uA4 ARG 8 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 1v5uA4 ARG 8 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 1v5uA4 ARG 8 HG2 0.00 0.10 0.14 -0.04 1.67 1.87 1v5uA4 ARG 8 HG3 0.00 0.00 0.05 -0.04 1.67 1.69 1v5uA4 ARG 8 HD2 -0.00 -0.08 0.09 -0.04 3.22 3.19 1v5uA4 ARG 8 HD3 0.00 0.01 0.13 -0.04 3.22 3.31 1v5uA4 SER 9 H 0.02 0.10 -0.48 -0.55 8.46 7.56 1v5uA4 SER 9 HA 0.02 0.22 0.76 -0.75 4.49 4.74 1v5uA4 SER 9 HB2 0.04 0.00 -0.08 -0.04 3.95 3.87 1v5uA4 SER 9 HB3 0.04 -0.03 0.21 -0.04 3.93 4.10 1v5uA4 TYR 10 H 0.04 0.48 0.18 -0.55 8.29 8.45 1v5uA4 TYR 10 HA -0.16 0.17 0.94 -0.75 4.56 4.75 1v5uA4 TYR 10 HB2 -0.25 0.04 -0.03 -0.04 3.06 2.78 1v5uA4 TYR 10 HB3 -0.40 0.01 0.19 -0.04 2.98 2.74 1v5uA4 TYR 10 HD2 -1.00 -0.02 -0.08 -0.04 7.15 6.01 1v5uA4 TYR 10 HE2 -1.41 -0.04 -0.11 -0.04 6.85 5.25 1v5uA4 GLU 11 H -0.31 0.18 0.12 -0.55 8.60 8.05 1v5uA4 GLU 11 HA -0.22 0.20 0.98 -0.75 4.29 4.49 1v5uA4 GLU 11 HB2 -0.15 0.04 0.12 -0.04 2.09 2.05 1v5uA4 GLU 11 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1v5uA4 GLU 11 HG2 -0.02 -0.06 0.09 -0.04 2.34 2.31 1v5uA4 GLU 11 HG3 0.43 -0.02 0.01 -0.04 2.34 2.72 1v5uA4 GLY 12 H -0.80 0.41 0.21 -0.55 8.43 7.70 1v5uA4 GLY 12 HA2 -0.43 -0.03 0.39 -0.51 4.01 3.43 1v5uA4 GLY 12 HA3 -0.09 0.12 0.41 -0.51 4.01 3.94 1v5uA4 ILE 13 H 0.03 0.06 0.16 -0.55 8.25 7.95 1v5uA4 ILE 13 HA -0.07 0.10 0.51 -0.75 4.18 3.96 1v5uA4 ILE 13 HB 0.16 -0.08 0.15 -0.04 1.89 2.08 1v5uA4 ILE 13 HG12 0.65 -0.06 0.02 -0.04 1.49 2.07 1v5uA4 ILE 13 HG13 0.26 0.01 0.01 -0.04 1.21 1.45 1v5uA4 ILE 13 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 1v5uA4 ILE 13 HD13 0.19 0.04 -0.14 -0.04 0.88 0.93 1v5uA4 LEU 14 H -0.35 0.56 0.33 -0.55 8.37 8.36 1v5uA4 LEU 14 HA -0.30 0.18 0.80 -0.75 4.35 4.27 1v5uA4 LEU 14 HB2 -1.12 -0.04 0.01 -0.04 1.64 0.45 1v5uA4 LEU 14 HB3 -1.53 0.03 -0.01 -0.04 1.64 0.09 1v5uA4 LEU 14 HG -1.09 0.13 -0.24 -0.04 1.64 0.40 1v5uA4 LEU 14 HD13 -2.25 -0.01 -0.14 -0.04 0.93 -1.52 1v5uA4 LEU 14 HD23 -0.40 0.00 -0.17 -0.04 0.89 0.29 1v5uA4 TYR 15 H 0.18 0.40 0.25 -0.55 8.29 8.57 1v5uA4 TYR 15 HA -0.11 0.14 0.94 -0.75 4.56 4.78 1v5uA4 TYR 15 HB2 0.10 -0.02 0.08 -0.04 3.06 3.18 1v5uA4 TYR 15 HB3 0.27 0.07 -0.04 -0.04 2.98 3.24 1v5uA4 TYR 15 HD2 0.02 0.06 -0.23 -0.04 7.15 6.97 1v5uA4 TYR 15 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1v5uA4 LYS 16 H 0.07 0.83 0.45 -0.55 8.42 9.22 1v5uA4 LYS 16 HA -0.05 0.45 1.11 -0.75 4.32 5.07 1v5uA4 LYS 16 HB2 0.00 -0.03 -0.03 -0.04 1.87 1.77 1v5uA4 LYS 16 HB3 -0.08 0.03 -0.00 -0.04 1.79 1.69 1v5uA4 LYS 16 HG2 0.25 0.15 0.18 -0.04 1.46 1.99 1v5uA4 LYS 16 HG3 0.28 -0.05 -0.02 -0.04 1.46 1.63 1v5uA4 LYS 16 HD2 -0.19 0.19 0.20 -0.04 1.69 1.84 1v5uA4 LYS 16 HD3 -0.17 -0.13 0.14 -0.04 1.68 1.47 1v5uA4 LYS 16 HE2 -0.13 -0.05 -0.01 -0.04 2.99 2.75 1v5uA4 LYS 16 HE3 -0.12 0.04 -0.01 -0.04 2.99 2.86 1v5uA4 LYS 17 H -0.43 0.23 0.30 -0.55 8.42 7.96 1v5uA4 LYS 17 HA -0.91 0.11 0.94 -0.75 4.32 3.69 1v5uA4 LYS 17 HB2 -1.60 0.01 -0.04 -0.04 1.87 0.21 1v5uA4 LYS 17 HB3 -0.67 0.00 0.05 -0.04 1.79 1.13 1v5uA4 LYS 17 HG2 -0.52 -0.00 -0.01 -0.04 1.46 0.88 1v5uA4 LYS 17 HG3 -1.92 -0.01 0.02 -0.04 1.46 -0.49 1v5uA4 LYS 17 HD2 0.24 0.01 -0.05 -0.04 1.69 1.85 1v5uA4 LYS 17 HD3 -0.98 -0.01 -0.07 -0.04 1.68 0.58 1v5uA4 LYS 17 HE2 -0.28 0.01 -0.06 -0.04 2.99 2.62 1v5uA4 LYS 17 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 1v5uA4 GLY 18 H -0.31 0.10 -0.01 -0.55 8.43 7.67 1v5uA4 GLY 18 HA2 -0.14 -0.02 0.38 -0.51 4.01 3.72 1v5uA4 GLY 18 HA3 -0.19 0.14 0.64 -0.51 4.01 4.09 1v5uA4 ALA 19 H -0.11 0.27 0.14 -0.55 8.40 8.15 1v5uA4 ALA 19 HA -0.43 0.09 0.38 -0.75 4.34 3.63 1v5uA4 ALA 19 HB3 -0.11 0.05 -0.17 -0.04 1.41 1.14 1v5uA4 PHE 20 H -0.30 0.17 0.05 -0.55 8.34 7.71 1v5uA4 PHE 20 HA 0.01 0.11 0.63 -0.75 4.62 4.62 1v5uA4 PHE 20 HB2 0.02 -0.01 0.26 -0.04 3.15 3.39 1v5uA4 PHE 20 HB3 0.02 0.03 0.12 -0.04 3.06 3.18 1v5uA4 PHE 20 HD2 0.01 0.02 0.01 -0.04 7.28 7.29 1v5uA4 PHE 20 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 1v5uA4 PHE 20 HZ 0.01 0.01 -0.02 -0.04 7.32 7.29 1v5uA4 MET 21 H 0.09 0.33 0.14 -0.55 8.47 8.48 1v5uA4 MET 21 HA 0.07 -0.00 0.39 -0.75 4.52 4.22 1v5uA4 MET 21 HB2 0.10 0.03 -0.46 -0.04 2.15 1.78 1v5uA4 MET 21 HB3 0.07 0.02 0.09 -0.04 2.03 2.17 1v5uA4 MET 21 HG2 0.05 0.00 0.06 -0.04 2.63 2.71 1v5uA4 MET 21 HG3 0.06 -0.03 -0.03 -0.04 2.56 2.52 1v5uA4 MET 21 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.07 1v5uA4 LYS 22 H 0.11 0.72 0.02 -0.55 8.42 8.72 1v5uA4 LYS 22 HA 0.08 -0.01 0.30 -0.75 4.32 3.93 1v5uA4 LYS 22 HB2 0.10 -0.09 -0.04 -0.04 1.87 1.80 1v5uA4 LYS 22 HB3 0.09 0.09 0.00 -0.04 1.79 1.93 1v5uA4 LYS 22 HG2 0.09 -0.02 0.12 -0.04 1.46 1.61 1v5uA4 LYS 22 HG3 0.10 -0.04 0.07 -0.04 1.46 1.54 1v5uA4 LYS 22 HD2 0.08 0.07 0.07 -0.04 1.69 1.86 1v5uA4 LYS 22 HD3 0.06 -0.04 0.04 -0.04 1.68 1.70 1v5uA4 LYS 22 HE2 0.06 -0.04 0.03 -0.04 2.99 3.00 1v5uA4 LYS 22 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 1v5uA4 PRO 23 HA 0.21 0.08 0.47 -0.51 4.44 4.68 1v5uA4 PRO 23 HB2 0.17 0.03 0.19 -0.04 2.28 2.63 1v5uA4 PRO 23 HB3 0.11 0.03 0.22 -0.04 2.02 2.34 1v5uA4 PRO 23 HG2 0.11 0.03 0.03 -0.04 2.03 2.16 1v5uA4 PRO 23 HG3 0.08 -0.02 0.08 -0.04 2.03 2.13 1v5uA4 PRO 23 HD2 0.10 0.06 0.11 -0.04 3.68 3.91 1v5uA4 PRO 23 HD3 0.08 0.06 0.18 -0.04 3.65 3.93 1v5uA4 TRP 24 H 0.57 0.24 -0.02 -0.55 7.97 8.22 1v5uA4 TRP 24 HA 0.04 0.03 0.40 -0.75 4.62 4.34 1v5uA4 TRP 24 HB2 0.13 -0.09 0.02 -0.04 3.23 3.25 1v5uA4 TRP 24 HB3 0.15 0.13 0.00 -0.04 3.23 3.47 1v5uA4 TRP 24 HD1 0.03 -0.04 -0.25 -0.04 7.22 6.91 1v5uA4 TRP 24 HE1 -0.01 0.09 -0.13 -0.04 10.20 10.10 1v5uA4 TRP 24 HE3 0.11 0.01 -0.26 -0.04 7.59 7.42 1v5uA4 TRP 24 HZ2 -0.07 -0.02 -0.06 -0.04 7.44 7.25 1v5uA4 TRP 24 HZ3 0.26 -0.01 -0.32 -0.04 7.13 7.01 1v5uA4 TRP 24 HH2 0.20 0.01 -0.13 -0.04 7.19 7.23 1v5uA4 LYS 25 H 0.11 0.42 0.22 -0.55 8.42 8.61 1v5uA4 LYS 25 HA 0.10 0.16 0.82 -0.75 4.32 4.66 1v5uA4 LYS 25 HB2 -0.01 0.02 0.02 -0.04 1.87 1.86 1v5uA4 LYS 25 HB3 0.01 0.00 -0.07 -0.04 1.79 1.70 1v5uA4 LYS 25 HG2 0.04 0.19 -0.25 -0.04 1.46 1.40 1v5uA4 LYS 25 HG3 -0.02 -0.03 -0.07 -0.04 1.46 1.29 1v5uA4 LYS 25 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.64 1v5uA4 LYS 25 HD3 0.05 -0.04 0.06 -0.04 1.68 1.70 1v5uA4 LYS 25 HE2 0.08 0.10 -0.17 -0.04 2.99 2.96 1v5uA4 LYS 25 HE3 0.08 -0.07 -0.03 -0.04 2.99 2.93 1v5uA4 ALA 26 H -0.05 0.21 0.15 -0.55 8.40 8.16 1v5uA4 ALA 26 HA -0.62 0.15 0.94 -0.75 4.34 4.05 1v5uA4 ALA 26 HB3 -0.75 -0.00 -0.00 -0.04 1.41 0.61 1v5uA4 ARG 27 H -0.27 0.51 0.20 -0.55 8.46 8.35 1v5uA4 ARG 27 HA 0.11 0.18 0.83 -0.75 4.34 4.71 1v5uA4 ARG 27 HB2 0.15 -0.05 -0.22 -0.04 1.90 1.75 1v5uA4 ARG 27 HB3 0.44 0.05 -0.17 -0.04 1.80 2.07 1v5uA4 ARG 27 HG2 0.27 0.28 0.05 -0.04 1.67 2.23 1v5uA4 ARG 27 HG3 0.15 0.06 0.11 -0.04 1.67 1.95 1v5uA4 ARG 27 HD2 0.18 -0.02 -0.16 -0.04 3.22 3.18 1v5uA4 ARG 27 HD3 0.34 0.00 -0.24 -0.04 3.22 3.28 1v5uA4 TRP 28 H 0.41 0.39 0.18 -0.55 7.97 8.40 1v5uA4 TRP 28 HA 0.11 0.01 0.70 -0.75 4.62 4.69 1v5uA4 TRP 28 HB2 0.06 -0.04 -0.01 -0.04 3.23 3.19 1v5uA4 TRP 28 HB3 0.14 0.05 -0.00 -0.04 3.23 3.38 1v5uA4 TRP 28 HD1 0.08 -0.01 -0.17 -0.04 7.22 7.08 1v5uA4 TRP 28 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 1v5uA4 TRP 28 HE3 0.02 0.00 -0.09 -0.04 7.59 7.48 1v5uA4 TRP 28 HZ2 -0.02 0.01 -0.05 -0.04 7.44 7.34 1v5uA4 TRP 28 HZ3 0.02 -0.05 -0.02 -0.04 7.13 7.05 1v5uA4 TRP 28 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.09 1v5uA4 PHE 29 H -0.27 0.27 0.27 -0.55 8.34 8.06 1v5uA4 PHE 29 HA -0.00 0.16 0.98 -0.75 4.62 5.01 1v5uA4 PHE 29 HB2 -0.48 0.10 0.09 -0.04 3.15 2.82 1v5uA4 PHE 29 HB3 -0.32 -0.00 -0.04 -0.04 3.06 2.65 1v5uA4 PHE 29 HD2 -0.43 -0.10 -0.55 -0.04 7.28 6.15 1v5uA4 PHE 29 HE2 -0.99 -0.04 -0.16 -0.04 7.38 6.15 1v5uA4 PHE 29 HZ -0.42 -0.02 -0.14 -0.04 7.32 6.70 1v5uA4 VAL 30 H 0.06 0.23 0.21 -0.55 8.24 8.19 1v5uA4 VAL 30 HA 0.10 0.10 0.92 -0.75 4.13 4.50 1v5uA4 VAL 30 HB 0.18 -0.04 0.21 -0.04 2.12 2.42 1v5uA4 VAL 30 HG13 0.12 -0.05 -0.15 -0.04 0.97 0.84 1v5uA4 VAL 30 HG23 0.25 -0.01 -0.26 -0.04 0.95 0.88 1v5uA4 LEU 31 H 0.13 0.30 0.02 -0.55 8.37 8.28 1v5uA4 LEU 31 HA 0.27 0.25 1.06 -0.75 4.35 5.17 1v5uA4 LEU 31 HB2 0.12 0.10 0.13 -0.04 1.64 1.95 1v5uA4 LEU 31 HB3 0.03 -0.21 0.34 -0.04 1.64 1.76 1v5uA4 LEU 31 HG 0.24 -0.02 0.01 -0.04 1.64 1.82 1v5uA4 LEU 31 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 1v5uA4 LEU 31 HD23 0.39 0.03 0.02 -0.04 0.89 1.28 1v5uA4 ASP 32 H 0.11 0.53 0.14 -0.55 8.40 8.64 1v5uA4 ASP 32 HA 0.05 0.02 0.49 -0.75 4.63 4.44 1v5uA4 ASP 32 HB2 0.05 0.03 -0.02 -0.04 2.71 2.73 1v5uA4 ASP 32 HB3 0.06 0.15 0.09 -0.04 2.70 2.96 1v5uA4 LYS 33 H 0.01 -0.00 0.27 -0.55 8.42 8.14 1v5uA4 LYS 33 HA 0.07 0.30 0.99 -0.75 4.32 4.92 1v5uA4 LYS 33 HB2 0.03 0.07 0.03 -0.04 1.87 1.96 1v5uA4 LYS 33 HB3 0.03 0.10 -0.00 -0.04 1.79 1.88 1v5uA4 LYS 33 HG2 0.02 0.01 0.22 -0.04 1.46 1.66 1v5uA4 LYS 33 HG3 0.01 -0.31 0.28 -0.04 1.46 1.40 1v5uA4 LYS 33 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1v5uA4 LYS 33 HD3 0.00 0.28 0.16 -0.04 1.68 2.08 1v5uA4 LYS 33 HE2 0.00 -0.07 -0.09 -0.04 2.99 2.78 1v5uA4 LYS 33 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1v5uA4 THR 34 H -0.02 0.01 0.21 -0.55 8.28 7.93 1v5uA4 THR 34 HA -0.06 0.16 0.43 -0.75 4.39 4.17 1v5uA4 THR 34 HB -0.04 0.07 0.07 -0.04 4.32 4.38 1v5uA4 THR 34 HG23 -0.01 0.01 0.12 -0.04 1.22 1.30 1v5uA4 LYS 35 H -0.13 -0.10 -0.30 -0.55 8.42 7.33 1v5uA4 LYS 35 HA -0.50 0.30 0.82 -0.75 4.32 4.19 1v5uA4 LYS 35 HB2 -0.07 -0.10 -0.11 -0.04 1.87 1.55 1v5uA4 LYS 35 HB3 -0.08 0.04 0.03 -0.04 1.79 1.74 1v5uA4 LYS 35 HG2 -0.11 0.13 -0.41 -0.04 1.46 1.04 1v5uA4 LYS 35 HG3 -0.05 -0.06 -0.15 -0.04 1.46 1.16 1v5uA4 LYS 35 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1v5uA4 LYS 35 HD3 -0.04 0.06 -0.01 -0.04 1.68 1.64 1v5uA4 LYS 35 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 1v5uA4 LYS 35 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1v5uA4 HIS 36 H -0.18 -0.08 -0.78 -0.55 8.41 6.82 1v5uA4 HIS 36 HA 0.05 0.33 0.29 -0.75 4.63 4.55 1v5uA4 HIS 36 HB2 0.05 -0.11 0.12 -0.04 3.26 3.28 1v5uA4 HIS 36 HB3 0.04 0.12 0.06 -0.04 3.20 3.38 1v5uA4 HIS 36 HD2 0.02 0.09 -0.06 -0.04 6.97 6.98 1v5uA4 HIS 36 HE1 0.02 -0.05 -0.04 -0.04 7.75 7.64 1v5uA4 GLN 37 H 0.10 0.30 0.12 -0.55 8.47 8.45 1v5uA4 GLN 37 HA 0.11 0.11 0.74 -0.75 4.36 4.57 1v5uA4 GLN 37 HB2 0.04 -0.12 -0.25 -0.04 2.15 1.78 1v5uA4 GLN 37 HB3 0.04 -0.10 -0.08 -0.04 2.02 1.84 1v5uA4 GLN 37 HG2 0.10 0.04 0.23 -0.04 2.40 2.73 1v5uA4 GLN 37 HG3 0.06 0.28 -0.52 -0.04 2.39 2.17 1v5uA4 GLN 37 HE21 0.02 -0.06 -0.17 -0.04 6.97 6.71 1v5uA4 GLN 37 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.56 1v5uA4 LEU 38 H 0.05 0.11 0.20 -0.55 8.37 8.19 1v5uA4 LEU 38 HA 0.06 0.42 1.19 -0.75 4.35 5.27 1v5uA4 LEU 38 HB2 0.07 0.10 0.06 -0.04 1.64 1.83 1v5uA4 LEU 38 HB3 -0.07 -0.09 0.17 -0.04 1.64 1.61 1v5uA4 LEU 38 HG 0.08 0.17 0.10 -0.04 1.64 1.95 1v5uA4 LEU 38 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 1v5uA4 LEU 38 HD23 -0.41 -0.03 -0.14 -0.04 0.89 0.27 1v5uA4 ARG 39 H 0.03 0.37 0.20 -0.55 8.46 8.50 1v5uA4 ARG 39 HA -0.20 0.31 1.07 -0.75 4.34 4.76 1v5uA4 ARG 39 HB2 0.15 -0.06 0.06 -0.04 1.90 2.02 1v5uA4 ARG 39 HB3 -0.04 0.04 -0.08 -0.04 1.80 1.69 1v5uA4 ARG 39 HG2 -0.09 0.09 -0.08 -0.04 1.67 1.55 1v5uA4 ARG 39 HG3 -0.01 -0.13 -0.34 -0.04 1.67 1.16 1v5uA4 ARG 39 HD2 0.06 -0.06 -0.14 -0.04 3.22 3.05 1v5uA4 ARG 39 HD3 0.15 0.02 -0.10 -0.04 3.22 3.25 1v5uA4 TYR 40 H -0.66 0.36 0.16 -0.55 8.29 7.60 1v5uA4 TYR 40 HA -0.08 0.25 1.14 -0.75 4.56 5.13 1v5uA4 TYR 40 HB2 -0.50 0.08 -0.10 -0.04 3.06 2.50 1v5uA4 TYR 40 HB3 -1.62 -0.09 -0.15 -0.04 2.98 1.08 1v5uA4 TYR 40 HD2 -0.34 -0.03 -0.18 -0.04 7.15 6.56 1v5uA4 TYR 40 HE2 -0.17 -0.12 -0.07 -0.04 6.85 6.45 1v5uA4 TYR 41 H 0.48 0.62 0.29 -0.55 8.29 9.13 1v5uA4 TYR 41 HA -0.05 0.17 0.99 -0.75 4.56 4.92 1v5uA4 TYR 41 HB2 0.17 0.10 -0.01 -0.04 3.06 3.28 1v5uA4 TYR 41 HB3 0.06 -0.11 0.14 -0.04 2.98 3.03 1v5uA4 TYR 41 HD2 0.06 0.10 -0.18 -0.04 7.15 7.09 1v5uA4 TYR 41 HE2 -0.01 -0.05 -0.39 -0.04 6.85 6.36 1v5uA4 ASP 42 H 0.18 0.13 0.20 -0.55 8.40 8.37 1v5uA4 ASP 42 HA 0.19 0.13 0.56 -0.75 4.63 4.76 1v5uA4 ASP 42 HB2 0.11 0.04 0.12 -0.04 2.71 2.94 1v5uA4 ASP 42 HB3 0.12 -0.05 0.16 -0.04 2.70 2.88 1v5uA4 HIS 43 H 0.24 0.09 0.04 -0.55 8.41 8.23 1v5uA4 HIS 43 HA 0.01 0.25 0.90 -0.75 4.63 5.04 1v5uA4 HIS 43 HB2 0.02 -0.01 -0.09 -0.04 3.26 3.15 1v5uA4 HIS 43 HB3 -0.02 -0.02 -0.23 -0.04 3.20 2.89 1v5uA4 HIS 43 HD2 0.01 0.18 0.03 -0.04 6.97 7.13 1v5uA4 HIS 43 HE1 -0.04 0.02 0.01 -0.04 7.75 7.70 1v5uA4 ARG 44 H -0.46 0.14 0.10 -0.55 8.46 7.69 1v5uA4 ARG 44 HA -0.32 0.16 0.48 -0.75 4.34 3.91 1v5uA4 ARG 44 HB2 -0.59 -0.01 0.15 -0.04 1.90 1.41 1v5uA4 ARG 44 HB3 -0.41 0.04 -0.01 -0.04 1.80 1.38 1v5uA4 ARG 44 HG2 -0.70 0.03 0.01 -0.04 1.67 0.97 1v5uA4 ARG 44 HG3 -1.78 0.01 -0.00 -0.04 1.67 -0.14 1v5uA4 ARG 44 HD2 -1.99 -0.00 -0.01 -0.04 3.22 1.17 1v5uA4 ARG 44 HD3 -1.05 -0.01 0.01 -0.04 3.22 2.13 1v5uA4 MET 45 H -0.19 0.05 -0.03 -0.55 8.47 7.75 1v5uA4 MET 45 HA -0.10 0.20 0.55 -0.75 4.52 4.41 1v5uA4 MET 45 HB2 -0.04 0.05 0.14 -0.04 2.15 2.27 1v5uA4 MET 45 HB3 -0.09 -0.01 0.09 -0.04 2.03 1.98 1v5uA4 MET 45 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.59 1v5uA4 MET 45 HG3 0.12 -0.01 -0.06 -0.04 2.56 2.58 1v5uA4 MET 45 HE3 0.12 -0.00 0.00 -0.04 2.10 2.17 1v5uA4 ASP 46 H -0.10 0.59 -0.57 -0.55 8.40 7.78 1v5uA4 ASP 46 HA 0.02 0.21 0.89 -0.75 4.63 5.00 1v5uA4 ASP 46 HB2 0.07 0.19 -0.14 -0.04 2.71 2.79 1v5uA4 ASP 46 HB3 0.11 -0.04 -0.08 -0.04 2.70 2.65 1v5uA4 THR 47 H 0.03 0.15 0.02 -0.55 8.28 7.93 1v5uA4 THR 47 HA -0.00 0.21 0.78 -0.75 4.39 4.62 1v5uA4 THR 47 HB -0.01 0.04 -0.16 -0.04 4.32 4.16 1v5uA4 THR 47 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 1v5uA4 GLU 48 H 0.18 0.20 -0.21 -0.55 8.60 8.23 1v5uA4 GLU 48 HA 0.07 0.14 0.69 -0.75 4.29 4.44 1v5uA4 GLU 48 HB2 0.06 -0.12 -0.08 -0.04 2.09 1.91 1v5uA4 GLU 48 HB3 0.03 0.03 -0.07 -0.04 1.99 1.94 1v5uA4 GLU 48 HG2 0.02 0.05 0.15 -0.04 2.34 2.53 1v5uA4 GLU 48 HG3 0.02 0.03 -0.10 -0.04 2.34 2.26 1v5uA4 CYS 49 H 0.03 0.18 0.06 -0.55 8.50 8.23 1v5uA4 CYS 49 HA -0.66 0.16 0.70 -0.75 4.58 4.03 1v5uA4 CYS 49 HB2 0.05 -0.03 -0.01 -0.04 2.97 2.94 1v5uA4 CYS 49 HB3 -0.13 -0.01 0.03 -0.04 2.97 2.82 1v5uA4 LYS 50 H -0.66 0.36 0.17 -0.55 8.42 7.74 1v5uA4 LYS 50 HA -0.20 0.12 0.97 -0.75 4.32 4.47 1v5uA4 LYS 50 HB2 -0.27 0.03 0.21 -0.04 1.87 1.81 1v5uA4 LYS 50 HB3 -0.12 0.00 0.08 -0.04 1.79 1.71 1v5uA4 LYS 50 HG2 -0.07 0.02 -0.09 -0.04 1.46 1.28 1v5uA4 LYS 50 HG3 -0.12 -0.07 -0.65 -0.04 1.46 0.58 1v5uA4 LYS 50 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 1v5uA4 LYS 50 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1v5uA4 LYS 50 HE2 -0.14 0.08 0.10 -0.04 2.99 2.99 1v5uA4 LYS 50 HE3 -0.01 -0.05 0.07 -0.04 2.99 2.96 1v5uA4 GLY 51 H -0.19 0.11 -0.05 -0.55 8.43 7.76 1v5uA4 GLY 51 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.83 1v5uA4 GLY 51 HA3 0.01 0.21 0.74 -0.51 4.01 4.45 1v5uA4 VAL 52 H -0.00 0.24 0.21 -0.55 8.24 8.14 1v5uA4 VAL 52 HA -0.06 0.39 0.86 -0.75 4.13 4.57 1v5uA4 VAL 52 HB -0.02 -0.04 -0.02 -0.04 2.12 2.00 1v5uA4 VAL 52 HG13 0.01 -0.05 -0.18 -0.04 0.97 0.72 1v5uA4 VAL 52 HG23 -0.08 0.00 -0.23 -0.04 0.95 0.59 1v5uA4 ILE 53 H 0.01 0.21 0.21 -0.55 8.25 8.14 1v5uA4 ILE 53 HA 0.08 0.18 1.00 -0.75 4.18 4.68 1v5uA4 ILE 53 HB 0.05 -0.04 0.15 -0.04 1.89 2.01 1v5uA4 ILE 53 HG12 -0.12 0.07 -0.32 -0.04 1.49 1.07 1v5uA4 ILE 53 HG13 -0.06 0.14 -0.12 -0.04 1.21 1.13 1v5uA4 ILE 53 HG23 0.16 0.02 -0.06 -0.04 0.93 1.00 1v5uA4 ILE 53 HD13 -0.26 0.00 -0.08 -0.04 0.88 0.50 1v5uA4 ASP 54 H 0.09 0.19 0.08 -0.55 8.40 8.21 1v5uA4 ASP 54 HA 0.10 0.15 0.59 -0.75 4.63 4.72 1v5uA4 ASP 54 HB2 0.07 0.01 0.16 -0.04 2.71 2.91 1v5uA4 ASP 54 HB3 0.08 -0.05 0.18 -0.04 2.70 2.86 1v5uA4 LEU 55 H 0.14 0.40 0.21 -0.55 8.37 8.57 1v5uA4 LEU 55 HA 0.13 0.01 0.43 -0.75 4.35 4.17 1v5uA4 LEU 55 HB2 0.16 0.00 -0.01 -0.04 1.64 1.75 1v5uA4 LEU 55 HB3 0.12 0.26 0.10 -0.04 1.64 2.08 1v5uA4 LEU 55 HG 0.14 -0.11 -0.18 -0.04 1.64 1.46 1v5uA4 LEU 55 HD13 0.16 -0.03 0.01 -0.04 0.93 1.03 1v5uA4 LEU 55 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.95 1v5uA4 ALA 56 H 0.06 0.09 -0.11 -0.55 8.40 7.90 1v5uA4 ALA 56 HA -0.07 0.37 0.40 -0.75 4.34 4.29 1v5uA4 ALA 56 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 1v5uA4 GLU 57 H 0.06 0.20 -0.80 -0.55 8.60 7.51 1v5uA4 GLU 57 HA 0.02 0.17 0.72 -0.75 4.29 4.44 1v5uA4 GLU 57 HB2 0.08 0.25 0.14 -0.04 2.09 2.51 1v5uA4 GLU 57 HB3 0.04 -0.25 0.11 -0.04 1.99 1.85 1v5uA4 GLU 57 HG2 0.04 0.00 -0.14 -0.04 2.34 2.20 1v5uA4 GLU 57 HG3 0.05 -0.08 0.05 -0.04 2.34 2.31 1v5uA4 VAL 58 H 0.07 0.27 -0.16 -0.55 8.24 7.87 1v5uA4 VAL 58 HA 0.06 -0.08 0.56 -0.75 4.13 3.92 1v5uA4 VAL 58 HB 0.09 0.42 0.22 -0.04 2.12 2.81 1v5uA4 VAL 58 HG13 0.11 -0.01 -0.13 -0.04 0.97 0.90 1v5uA4 VAL 58 HG23 0.18 -0.04 -0.04 -0.04 0.95 1.01 1v5uA4 GLU 59 H 0.02 0.60 0.39 -0.55 8.60 9.06 1v5uA4 GLU 59 HA 0.01 0.16 0.61 -0.75 4.29 4.31 1v5uA4 GLU 59 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.97 1v5uA4 GLU 59 HB3 -0.00 -0.06 -0.03 -0.04 1.99 1.86 1v5uA4 GLU 59 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 1v5uA4 GLU 59 HG3 -0.01 0.11 -0.09 -0.04 2.34 2.31 1v5uA4 ALA 60 H 0.04 0.35 0.22 -0.55 8.40 8.46 1v5uA4 ALA 60 HA 0.06 0.08 0.26 -0.75 4.34 3.99 1v5uA4 ALA 60 HB3 0.03 0.01 -0.08 -0.04 1.41 1.32 1v5uA4 VAL 61 H 0.08 0.27 0.20 -0.55 8.24 8.24 1v5uA4 VAL 61 HA 0.11 0.25 1.08 -0.75 4.13 4.82 1v5uA4 VAL 61 HB 0.26 -0.04 -0.02 -0.04 2.12 2.28 1v5uA4 VAL 61 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.95 1v5uA4 VAL 61 HG23 0.34 -0.00 -0.27 -0.04 0.95 0.98 1v5uA4 ALA 62 H 0.14 0.56 0.34 -0.55 8.40 8.89 1v5uA4 ALA 62 HA 0.10 0.19 0.76 -0.75 4.34 4.63 1v5uA4 ALA 62 HB3 0.05 0.00 -0.08 -0.04 1.41 1.35 1v5uA4 PRO 63 HA 0.22 0.19 0.85 -0.51 4.44 5.19 1v5uA4 PRO 63 HB2 0.11 0.07 0.06 -0.04 2.28 2.48 1v5uA4 PRO 63 HB3 0.13 -0.02 0.03 -0.04 2.02 2.13 1v5uA4 PRO 63 HG2 0.07 0.01 0.12 -0.04 2.03 2.20 1v5uA4 PRO 63 HG3 0.08 0.01 0.07 -0.04 2.03 2.14 1v5uA4 PRO 63 HD2 0.07 0.09 0.22 -0.04 3.68 4.02 1v5uA4 PRO 63 HD3 0.09 0.14 0.19 -0.04 3.65 4.03 1v5uA4 GLY 64 H 0.21 0.37 0.10 -0.55 8.43 8.57 1v5uA4 GLY 64 HA2 0.07 0.11 0.70 -0.51 4.01 4.38 1v5uA4 GLY 64 HA3 0.10 -0.05 0.27 -0.51 4.01 3.83 1v5uA4 THR 65 H -0.02 0.09 0.15 -0.55 8.28 7.96 1v5uA4 THR 65 HA -0.07 0.28 0.96 -0.75 4.39 4.81 1v5uA4 THR 65 HB -0.10 0.05 -0.01 -0.04 4.32 4.22 1v5uA4 THR 65 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 1v5uA4 PRO 66 HA -1.49 0.04 0.52 -0.51 4.44 3.01 1v5uA4 PRO 66 HB2 -0.35 0.07 0.07 -0.04 2.28 2.02 1v5uA4 PRO 66 HB3 -0.59 0.11 -0.02 -0.04 2.02 1.48 1v5uA4 PRO 66 HG2 -0.15 0.01 0.07 -0.04 2.03 1.92 1v5uA4 PRO 66 HG3 -0.07 -0.02 -0.14 -0.04 2.03 1.76 1v5uA4 PRO 66 HD2 -0.15 0.08 0.15 -0.04 3.68 3.71 1v5uA4 PRO 66 HD3 -0.12 0.11 0.29 -0.04 3.65 3.90 1v5uA4 THR 67 H -0.36 0.21 0.21 -0.55 8.28 7.79 1v5uA4 THR 67 HA -0.12 0.10 0.45 -0.75 4.39 4.07 1v5uA4 THR 67 HB 0.00 -0.06 0.15 -0.04 4.32 4.37 1v5uA4 THR 67 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 1v5uA4 ILE 68 H -0.01 0.09 0.14 -0.55 8.25 7.92 1v5uA4 ILE 68 HA -0.06 0.12 0.51 -0.75 4.18 3.99 1v5uA4 ILE 68 HB 0.01 -0.02 0.14 -0.04 1.89 1.99 1v5uA4 ILE 68 HG12 -0.02 0.02 0.03 -0.04 1.49 1.48 1v5uA4 ILE 68 HG13 -0.04 0.03 -0.01 -0.04 1.21 1.14 1v5uA4 ILE 68 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1v5uA4 ILE 68 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 1v5uA4 GLY 69 H -0.04 0.19 0.12 -0.55 8.43 8.16 1v5uA4 GLY 69 HA2 0.07 0.02 0.39 -0.51 4.01 3.97 1v5uA4 GLY 69 HA3 0.21 0.15 0.75 -0.51 4.01 4.61 1v5uA4 ALA 70 H -0.33 0.22 -0.61 -0.55 8.40 7.13 1v5uA4 ALA 70 HA -2.21 -0.02 0.29 -0.75 4.34 1.65 1v5uA4 ALA 70 HB3 -1.21 0.04 -0.04 -0.04 1.41 0.16 1v5uA4 PRO 71 HA -0.12 0.14 0.57 -0.51 4.44 4.52 1v5uA4 PRO 71 HB2 -0.24 -0.10 0.00 -0.04 2.28 1.89 1v5uA4 PRO 71 HB3 -0.12 0.10 0.07 -0.04 2.02 2.02 1v5uA4 PRO 71 HG2 -0.52 -0.03 0.07 -0.04 2.03 1.51 1v5uA4 PRO 71 HG3 -0.55 0.08 0.01 -0.04 2.03 1.52 1v5uA4 PRO 71 HD2 -0.47 0.11 0.16 -0.04 3.68 3.44 1v5uA4 PRO 71 HD3 -0.59 0.12 0.16 -0.04 3.65 3.29 1v5uA4 LYS 72 H -0.07 0.16 0.09 -0.55 8.42 8.05 1v5uA4 LYS 72 HA -0.08 0.22 0.59 -0.75 4.32 4.30 1v5uA4 LYS 72 HB2 -0.04 -0.03 0.16 -0.04 1.87 1.92 1v5uA4 LYS 72 HB3 -0.04 -0.00 0.22 -0.04 1.79 1.93 1v5uA4 LYS 72 HG2 -0.07 0.08 -0.07 -0.04 1.46 1.35 1v5uA4 LYS 72 HG3 -0.05 0.02 -0.02 -0.04 1.46 1.36 1v5uA4 LYS 72 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1v5uA4 LYS 72 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.59 1v5uA4 LYS 72 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1v5uA4 LYS 72 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1v5uA4 THR 73 H -0.11 0.22 -0.68 -0.55 8.28 7.17 1v5uA4 THR 73 HA -0.04 0.17 0.77 -0.75 4.39 4.53 1v5uA4 THR 73 HB -0.05 0.01 -0.03 -0.04 4.32 4.21 1v5uA4 THR 73 HG23 -0.02 0.00 -0.22 -0.04 1.22 0.94 1v5uA4 VAL 74 H -0.18 0.01 0.04 -0.55 8.24 7.56 1v5uA4 VAL 74 HA -0.12 0.07 0.39 -0.75 4.13 3.71 1v5uA4 VAL 74 HB -0.44 0.02 0.06 -0.04 2.12 1.72 1v5uA4 VAL 74 HG13 -0.56 0.00 -0.17 -0.04 0.97 0.20 1v5uA4 VAL 74 HG23 -0.43 0.04 0.05 -0.04 0.95 0.57 1v5uA4 ASP 75 H -0.03 -0.01 -0.01 -0.55 8.40 7.80 1v5uA4 ASP 75 HA 0.05 0.24 0.47 -0.75 4.63 4.63 1v5uA4 ASP 75 HB2 0.02 0.02 0.08 -0.04 2.71 2.78 1v5uA4 ASP 75 HB3 0.05 -0.17 -0.04 -0.04 2.70 2.49 1v5uA4 GLU 76 H 0.07 0.13 0.15 -0.55 8.60 8.40 1v5uA4 GLU 76 HA 0.20 0.20 0.70 -0.75 4.29 4.64 1v5uA4 GLU 76 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 1v5uA4 GLU 76 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 1v5uA4 GLU 76 HG2 0.05 -0.17 0.08 -0.04 2.34 2.25 1v5uA4 GLU 76 HG3 0.04 0.06 -0.16 -0.04 2.34 2.24 1v5uA4 LYS 77 H 0.08 -0.02 -0.09 -0.55 8.42 7.84 1v5uA4 LYS 77 HA 0.10 0.29 0.67 -0.75 4.32 4.62 1v5uA4 LYS 77 HB2 0.05 -0.09 0.16 -0.04 1.87 1.95 1v5uA4 LYS 77 HB3 0.05 0.06 0.17 -0.04 1.79 2.02 1v5uA4 LYS 77 HG2 0.05 0.12 -0.05 -0.04 1.46 1.54 1v5uA4 LYS 77 HG3 0.04 -0.10 -0.02 -0.04 1.46 1.34 1v5uA4 LYS 77 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1v5uA4 LYS 77 HD3 0.03 0.05 0.00 -0.04 1.68 1.72 1v5uA4 LYS 77 HE2 0.03 -0.07 0.03 -0.04 2.99 2.93 1v5uA4 LYS 77 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1v5uA4 ALA 78 H 0.20 0.37 -0.66 -0.55 8.40 7.76 1v5uA4 ALA 78 HA 0.09 0.09 0.70 -0.75 4.34 4.47 1v5uA4 ALA 78 HB3 -0.06 0.04 -0.24 -0.04 1.41 1.11 1v5uA4 PHE 79 H 0.30 0.17 -0.01 -0.55 8.34 8.25 1v5uA4 PHE 79 HA 0.20 0.01 0.49 -0.75 4.62 4.57 1v5uA4 PHE 79 HB2 0.07 0.30 -0.07 -0.04 3.15 3.41 1v5uA4 PHE 79 HB3 0.15 -0.03 -0.18 -0.04 3.06 2.96 1v5uA4 PHE 79 HD2 0.18 0.02 -0.02 -0.04 7.28 7.41 1v5uA4 PHE 79 HE2 -0.98 0.09 -0.17 -0.04 7.38 6.29 1v5uA4 PHE 79 HZ -0.55 0.07 -0.02 -0.04 7.32 6.78 1v5uA4 PHE 80 H 0.09 0.65 0.45 -0.55 8.34 8.98 1v5uA4 PHE 80 HA 0.13 0.11 1.09 -0.75 4.62 5.19 1v5uA4 PHE 80 HB2 0.12 -0.02 -0.17 -0.04 3.15 3.05 1v5uA4 PHE 80 HB3 0.12 0.07 -0.21 -0.04 3.06 3.01 1v5uA4 PHE 80 HD2 0.12 0.09 -0.13 -0.04 7.28 7.31 1v5uA4 PHE 80 HE2 0.04 -0.06 -0.23 -0.04 7.38 7.10 1v5uA4 PHE 80 HZ -0.30 0.02 -0.15 -0.04 7.32 6.85 1v5uA4 ASP 81 H 0.12 0.93 0.43 -0.55 8.40 9.33 1v5uA4 ASP 81 HA -0.17 0.10 0.87 -0.75 4.63 4.68 1v5uA4 ASP 81 HB2 0.02 0.03 0.17 -0.04 2.71 2.90 1v5uA4 ASP 81 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 1v5uA4 VAL 82 H -0.16 0.30 0.20 -0.55 8.24 8.02 1v5uA4 VAL 82 HA 0.15 0.19 0.98 -0.75 4.13 4.69 1v5uA4 VAL 82 HB 0.15 -0.08 0.11 -0.04 2.12 2.25 1v5uA4 VAL 82 HG13 0.34 0.02 -0.18 -0.04 0.97 1.11 1v5uA4 VAL 82 HG23 0.49 0.03 -0.18 -0.04 0.95 1.25 1v5uA4 LYS 83 H 0.04 0.84 0.41 -0.55 8.42 9.16 1v5uA4 LYS 83 HA -0.14 0.03 0.82 -0.75 4.32 4.28 1v5uA4 LYS 83 HB2 -0.00 0.14 0.18 -0.04 1.87 2.14 1v5uA4 LYS 83 HB3 -0.05 0.01 -0.01 -0.04 1.79 1.71 1v5uA4 LYS 83 HG2 -0.07 -0.02 -0.06 -0.04 1.46 1.27 1v5uA4 LYS 83 HG3 -0.03 -0.04 -0.19 -0.04 1.46 1.17 1v5uA4 LYS 83 HD2 -0.00 0.02 -0.15 -0.04 1.69 1.52 1v5uA4 LYS 83 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1v5uA4 LYS 83 HE2 -0.02 -0.03 -0.10 -0.04 2.99 2.80 1v5uA4 LYS 83 HE3 0.01 0.01 -0.16 -0.04 2.99 2.81 1v5uA4 THR 84 H -0.25 0.27 0.05 -0.55 8.28 7.81 1v5uA4 THR 84 HA -0.03 0.20 0.85 -0.75 4.39 4.66 1v5uA4 THR 84 HB -0.01 -0.14 -0.03 -0.04 4.32 4.11 1v5uA4 THR 84 HG23 0.19 0.04 -0.30 -0.04 1.22 1.11 1v5uA4 THR 85 H -0.01 0.29 0.07 -0.55 8.28 8.09 1v5uA4 THR 85 HA -0.04 0.09 0.38 -0.75 4.39 4.06 1v5uA4 THR 85 HB -0.01 0.01 0.06 -0.04 4.32 4.34 1v5uA4 THR 85 HG23 0.00 0.02 0.13 -0.04 1.22 1.34 1v5uA4 ARG 86 H -0.01 0.01 -0.07 -0.55 8.46 7.84 1v5uA4 ARG 86 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1v5uA4 ARG 86 HB2 0.07 -0.06 0.13 -0.04 1.90 2.00 1v5uA4 ARG 86 HB3 0.05 0.06 -0.01 -0.04 1.80 1.86 1v5uA4 ARG 86 HG2 0.03 0.00 0.06 -0.04 1.67 1.72 1v5uA4 ARG 86 HG3 0.07 -0.02 0.07 -0.04 1.67 1.74 1v5uA4 ARG 86 HD2 0.08 -0.01 0.02 -0.04 3.22 3.27 1v5uA4 ARG 86 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 1v5uA4 ARG 87 H -0.28 0.15 -0.08 -0.55 8.46 7.70 1v5uA4 ARG 87 HA -0.17 0.17 0.44 -0.75 4.34 4.04 1v5uA4 ARG 87 HB2 -0.13 -0.03 0.13 -0.04 1.90 1.84 1v5uA4 ARG 87 HB3 -0.07 0.12 -0.15 -0.04 1.80 1.65 1v5uA4 ARG 87 HG2 -0.03 -0.15 -0.14 -0.04 1.67 1.31 1v5uA4 ARG 87 HG3 -0.13 0.19 -0.32 -0.04 1.67 1.38 1v5uA4 ARG 87 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 1v5uA4 ARG 87 HD3 0.05 -0.04 -0.11 -0.04 3.22 3.08 1v5uA4 VAL 88 H -0.22 0.11 0.16 -0.55 8.24 7.75 1v5uA4 VAL 88 HA -0.39 0.10 0.73 -0.75 4.13 3.82 1v5uA4 VAL 88 HB -0.16 -0.03 0.16 -0.04 2.12 2.05 1v5uA4 VAL 88 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.68 1v5uA4 VAL 88 HG23 -0.13 -0.01 0.04 -0.04 0.95 0.81 1v5uA4 TYR 89 H -0.31 0.63 0.41 -0.55 8.29 8.47 1v5uA4 TYR 89 HA -0.39 0.21 0.94 -0.75 4.56 4.56 1v5uA4 TYR 89 HB2 -0.59 -0.03 0.14 -0.04 3.06 2.54 1v5uA4 TYR 89 HB3 -1.38 -0.03 0.06 -0.04 2.98 1.59 1v5uA4 TYR 89 HD2 -0.07 0.02 -0.10 -0.04 7.15 6.96 1v5uA4 TYR 89 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 1v5uA4 ASN 90 H -0.65 0.22 0.16 -0.55 8.53 7.71 1v5uA4 ASN 90 HA -0.41 0.19 1.08 -0.75 4.76 4.87 1v5uA4 ASN 90 HB2 -0.62 -0.13 0.24 -0.04 2.88 2.33 1v5uA4 ASN 90 HB3 -0.64 0.03 0.00 -0.04 2.79 2.14 1v5uA4 ASN 90 HD21 -0.20 0.03 -0.02 -0.04 7.03 6.80 1v5uA4 ASN 90 HD22 -0.18 0.00 -0.15 -0.04 7.74 7.37 1v5uA4 PHE 91 H -0.55 0.41 0.24 -0.55 8.34 7.89 1v5uA4 PHE 91 HA -0.34 0.49 1.07 -0.75 4.62 5.08 1v5uA4 PHE 91 HB2 -1.44 0.07 0.05 -0.04 3.15 1.79 1v5uA4 PHE 91 HB3 -0.57 -0.03 0.03 -0.04 3.06 2.45 1v5uA4 PHE 91 HD2 -0.14 0.19 -0.03 -0.04 7.28 7.26 1v5uA4 PHE 91 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 1v5uA4 PHE 91 HZ -0.46 0.01 -0.07 -0.04 7.32 6.76 1v5uA4 CYS 92 H -0.06 0.38 0.25 -0.55 8.50 8.52 1v5uA4 CYS 92 HA 0.26 0.09 0.52 -0.75 4.58 4.69 1v5uA4 CYS 92 HB2 -0.68 -0.03 -0.06 -0.04 2.97 2.16 1v5uA4 CYS 92 HB3 0.06 0.06 -0.18 -0.04 2.97 2.86 1v5uA4 ALA 93 H 0.10 0.13 0.02 -0.55 8.40 8.11 1v5uA4 ALA 93 HA 0.00 0.31 0.64 -0.75 4.34 4.54 1v5uA4 ALA 93 HB3 0.21 -0.03 -0.01 -0.04 1.41 1.53 1v5uA4 GLN 94 H 0.10 0.13 0.15 -0.55 8.47 8.30 1v5uA4 GLN 94 HA -0.09 0.20 0.68 -0.75 4.36 4.41 1v5uA4 GLN 94 HB2 0.12 -0.02 0.11 -0.04 2.15 2.32 1v5uA4 GLN 94 HB3 0.07 0.02 -0.01 -0.04 2.02 2.05 1v5uA4 GLN 94 HG2 0.16 0.05 -0.05 -0.04 2.40 2.52 1v5uA4 GLN 94 HG3 0.30 -0.02 -0.05 -0.04 2.39 2.58 1v5uA4 GLN 94 HE21 0.17 -0.03 -0.01 -0.04 6.97 7.06 1v5uA4 GLN 94 HE22 0.12 0.02 -0.02 -0.04 7.69 7.77 1v5uA4 ASP 95 H 0.05 0.00 0.02 -0.55 8.40 7.93 1v5uA4 ASP 95 HA 0.00 0.34 0.93 -0.75 4.63 5.15 1v5uA4 ASP 95 HB2 0.05 -0.28 0.01 -0.04 2.71 2.45 1v5uA4 ASP 95 HB3 0.03 0.07 0.16 -0.04 2.70 2.92 1v5uA4 VAL 96 H 0.02 0.22 0.17 -0.55 8.24 8.10 1v5uA4 VAL 96 HA 0.03 0.22 0.52 -0.75 4.13 4.15 1v5uA4 VAL 96 HB 0.02 -0.02 0.20 -0.04 2.12 2.28 1v5uA4 VAL 96 HG13 0.03 0.03 -0.04 -0.04 0.97 0.95 1v5uA4 VAL 96 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1v5uA4 PRO 97 HA 0.02 0.18 0.54 -0.51 4.44 4.67 1v5uA4 PRO 97 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 1v5uA4 PRO 97 HB3 0.01 0.10 0.10 -0.04 2.02 2.19 1v5uA4 PRO 97 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1v5uA4 PRO 97 HG3 0.02 0.11 0.08 -0.04 2.03 2.20 1v5uA4 PRO 97 HD2 0.03 -0.10 0.16 -0.04 3.68 3.73 1v5uA4 PRO 97 HD3 0.02 0.15 0.25 -0.04 3.65 4.03 1v5uA4 SER 98 H 0.06 -0.00 -0.52 -0.55 8.46 7.45 1v5uA4 SER 98 HA 0.11 0.18 0.44 -0.75 4.49 4.47 1v5uA4 SER 98 HB2 0.11 -0.19 0.09 -0.04 3.95 3.92 1v5uA4 SER 98 HB3 0.23 0.06 0.01 -0.04 3.93 4.19 1v5uA4 ALA 99 H 0.10 0.32 -0.26 -0.55 8.40 8.01 1v5uA4 ALA 99 HA 0.22 0.04 0.47 -0.75 4.34 4.32 1v5uA4 ALA 99 HB3 0.11 0.07 0.21 -0.04 1.41 1.75 1v5uA4 GLN 100 H 0.04 0.43 -0.06 -0.55 8.47 8.33 1v5uA4 GLN 100 HA -0.01 0.04 0.29 -0.75 4.36 3.92 1v5uA4 GLN 100 HB2 -0.01 0.05 0.09 -0.04 2.15 2.24 1v5uA4 GLN 100 HB3 -0.02 0.00 -0.00 -0.04 2.02 1.96 1v5uA4 GLN 100 HG2 0.03 0.31 0.17 -0.04 2.40 2.87 1v5uA4 GLN 100 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1v5uA4 GLN 100 HE21 0.05 0.10 -0.03 -0.04 6.97 7.04 1v5uA4 GLN 100 HE22 0.05 -0.00 -0.06 -0.04 7.69 7.64 1v5uA4 GLN 101 H -0.03 0.28 -0.56 -0.55 8.47 7.61 1v5uA4 GLN 101 HA -0.21 0.02 0.32 -0.75 4.36 3.74 1v5uA4 GLN 101 HB2 -0.13 0.16 0.09 -0.04 2.15 2.23 1v5uA4 GLN 101 HB3 -0.67 -0.03 -0.02 -0.04 2.02 1.26 1v5uA4 GLN 101 HG2 -0.16 -0.03 0.04 -0.04 2.40 2.21 1v5uA4 GLN 101 HG3 -0.06 0.29 0.11 -0.04 2.39 2.69 1v5uA4 GLN 101 HE21 -0.20 0.04 0.04 -0.04 6.97 6.81 1v5uA4 GLN 101 HE22 -0.09 -0.02 0.03 -0.04 7.69 7.57 1v5uA4 TRP 102 H 0.06 0.35 -0.30 -0.55 7.97 7.54 1v5uA4 TRP 102 HA -0.13 0.01 0.38 -0.75 4.62 4.12 1v5uA4 TRP 102 HB2 -0.45 0.15 0.22 -0.04 3.23 3.10 1v5uA4 TRP 102 HB3 -0.50 -0.04 -0.07 -0.04 3.23 2.57 1v5uA4 TRP 102 HD1 0.03 0.07 -0.08 -0.04 7.22 7.20 1v5uA4 TRP 102 HE1 -0.06 -0.08 -0.16 -0.04 10.20 9.86 1v5uA4 TRP 102 HE3 0.06 -0.02 -0.06 -0.04 7.59 7.53 1v5uA4 TRP 102 HZ2 -0.36 -0.03 -0.22 -0.04 7.44 6.78 1v5uA4 TRP 102 HZ3 0.08 -0.02 -0.15 -0.04 7.13 7.00 1v5uA4 TRP 102 HH2 -0.11 -0.10 -0.27 -0.04 7.19 6.67 1v5uA4 VAL 103 H -0.20 0.51 -0.05 -0.55 8.24 7.94 1v5uA4 VAL 103 HA -0.08 -0.03 0.22 -0.75 4.13 3.49 1v5uA4 VAL 103 HB -0.05 0.07 0.09 -0.04 2.12 2.18 1v5uA4 VAL 103 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 1v5uA4 VAL 103 HG23 -0.15 0.00 -0.16 -0.04 0.95 0.60 1v5uA4 ASP 104 H -0.07 0.68 -0.14 -0.55 8.40 8.32 1v5uA4 ASP 104 HA -0.03 -0.02 0.24 -0.75 4.63 4.06 1v5uA4 ASP 104 HB2 -0.10 0.15 0.08 -0.04 2.71 2.80 1v5uA4 ASP 104 HB3 -0.14 0.03 0.05 -0.04 2.70 2.60 1v5uA4 ARG 105 H -0.18 0.57 -0.13 -0.55 8.46 8.17 1v5uA4 ARG 105 HA -0.12 -0.04 0.30 -0.75 4.34 3.73 1v5uA4 ARG 105 HB2 -0.25 0.20 0.28 -0.04 1.90 2.10 1v5uA4 ARG 105 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.65 1v5uA4 ARG 105 HG2 -0.42 -0.09 0.01 -0.04 1.67 1.13 1v5uA4 ARG 105 HG3 -0.22 -0.04 0.03 -0.04 1.67 1.40 1v5uA4 ARG 105 HD2 -0.39 -0.03 0.11 -0.04 3.22 2.87 1v5uA4 ARG 105 HD3 -1.01 0.03 -0.02 -0.04 3.22 2.18 1v5uA4 ILE 106 H 0.07 0.60 -0.03 -0.55 8.25 8.33 1v5uA4 ILE 106 HA 0.12 0.00 0.34 -0.75 4.18 3.88 1v5uA4 ILE 106 HB 0.15 0.06 0.04 -0.04 1.89 2.09 1v5uA4 ILE 106 HG12 0.29 -0.05 -0.05 -0.04 1.49 1.64 1v5uA4 ILE 106 HG13 0.28 -0.03 0.01 -0.04 1.21 1.43 1v5uA4 ILE 106 HG23 0.19 -0.02 -0.20 -0.04 0.93 0.86 1v5uA4 ILE 106 HD13 0.37 -0.04 -0.21 -0.04 0.88 0.97 1v5uA4 GLN 107 H 0.04 1.10 -0.04 -0.55 8.47 9.03 1v5uA4 GLN 107 HA 0.05 -0.08 0.25 -0.75 4.36 3.82 1v5uA4 GLN 107 HB2 0.01 0.15 -0.02 -0.04 2.15 2.25 1v5uA4 GLN 107 HB3 0.01 -0.08 -0.05 -0.04 2.02 1.87 1v5uA4 GLN 107 HG2 0.06 -0.09 0.01 -0.04 2.40 2.33 1v5uA4 GLN 107 HG3 0.04 -0.07 -0.10 -0.04 2.39 2.22 1v5uA4 GLN 107 HE21 0.05 0.06 0.08 -0.04 6.97 7.11 1v5uA4 GLN 107 HE22 0.03 -0.02 0.06 -0.04 7.69 7.72 1v5uA4 SER 108 H 0.01 0.61 -0.61 -0.55 8.46 7.92 1v5uA4 SER 108 HA -0.00 -0.06 0.47 -0.75 4.49 4.15 1v5uA4 SER 108 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 1v5uA4 SER 108 HB3 -0.01 0.11 0.09 -0.04 3.93 4.08 1v5uA4 CYS 109 H 0.04 0.92 -0.46 -0.55 8.50 8.44 1v5uA4 CYS 109 HA 0.01 0.03 0.62 -0.75 4.58 4.48 1v5uA4 CYS 109 HB2 0.06 -0.01 -0.05 -0.04 2.97 2.93 1v5uA4 CYS 109 HB3 0.06 -0.08 0.13 -0.04 2.97 3.04 1v5uA4 LEU 110 H 0.01 0.10 -0.27 -0.55 8.37 7.67 1v5uA4 LEU 110 HA 0.04 0.22 0.68 -0.75 4.35 4.53 1v5uA4 LEU 110 HB2 0.01 -0.10 0.17 -0.04 1.64 1.68 1v5uA4 LEU 110 HB3 0.02 0.09 0.01 -0.04 1.64 1.73 1v5uA4 LEU 110 HG 0.03 0.23 -0.00 -0.04 1.64 1.85 1v5uA4 LEU 110 HD13 0.03 -0.01 0.07 -0.04 0.93 0.97 1v5uA4 LEU 110 HD23 0.07 0.02 -0.35 -0.04 0.89 0.58 1v5uA4 SER 111 H 0.00 0.03 0.12 -0.55 8.46 8.07 1v5uA4 SER 111 HA -0.01 0.28 0.66 -0.75 4.49 4.66 1v5uA4 SER 111 HB2 0.00 -0.02 0.19 -0.04 3.95 4.08 1v5uA4 SER 111 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 1v5uA4 SER 112 H -0.01 0.12 0.12 -0.55 8.46 8.15 1v5uA4 SER 112 HA -0.02 0.18 0.92 -0.75 4.49 4.82 1v5uA4 SER 112 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1v5uA4 SER 112 HB3 -0.01 -0.04 -0.10 -0.04 3.93 3.74 1v5uA4 GLY 113 H -0.02 0.07 0.08 -0.55 8.43 8.01 1v5uA4 GLY 113 HA2 -0.00 0.19 0.43 -0.51 4.01 4.12 1v5uA4 GLY 113 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 1v5uA4 PRO 114 HA 0.00 0.11 0.52 -0.51 4.44 4.56 1v5uA4 PRO 114 HB2 -0.00 -0.05 -0.04 -0.04 2.28 2.15 1v5uA4 PRO 114 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1v5uA4 PRO 114 HG2 0.00 -0.03 0.05 -0.04 2.03 2.02 1v5uA4 PRO 114 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 1v5uA4 PRO 114 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1v5uA4 PRO 114 HD3 0.00 0.31 0.27 -0.04 3.65 4.20 1v5uA4 SER 115 H 0.00 0.18 0.09 -0.55 8.46 8.19 1v5uA4 SER 115 HA 0.00 0.16 0.92 -0.75 4.49 4.82 1v5uA4 SER 115 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.90 1v5uA4 SER 115 HB3 0.00 0.02 -0.04 -0.04 3.93 3.87 1v5uA4 SER 116 H 0.00 0.15 0.07 -0.55 8.46 8.14 1v5uA4 SER 116 HA -0.00 0.01 0.41 -0.75 4.49 4.16 1v5uA4 SER 116 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 1v5uA4 SER 116 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1v5uA4 GLY 117 H -0.00 0.07 0.11 -0.55 8.43 8.06 1v5uA4 GLY 117 HA2 0.00 0.24 0.69 -0.51 4.01 4.43 1v5uA4 GLY 117 HA3 -0.00 0.08 0.17 -0.51 4.01 3.75